============================================================================= 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 -1.823 22.971 -3.004 -99.200 -91.000 HIS 39 0.900 -6.632 2.471 -1.183 -99.200 -91.000 TRP 41 1.040 0.943 5.487 -0.069 -99.200 -91.000 TRP6 41 1.020 1.524 5.689 -2.347 -99.200 -91.000 HIS 43 0.900 10.054 2.950 2.763 -99.200 -91.000 PHE 64 1.000 3.017 -5.469 -2.081 -99.200 -91.000 TYR 65 0.840 -4.220 -7.776 -1.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wewA12 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.62 1wewA12 GLY 1 HA3 0.00 -0.09 0.23 -0.51 4.01 3.65 1wewA12 SER 2 H 0.00 0.19 0.14 -0.55 8.46 8.25 1wewA12 SER 2 HA 0.00 0.15 0.72 -0.75 4.49 4.61 1wewA12 SER 2 HB2 0.00 -0.05 -0.05 -0.04 3.95 3.81 1wewA12 SER 2 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 1wewA12 SER 3 H 0.00 0.17 0.17 -0.55 8.46 8.26 1wewA12 SER 3 HA 0.01 0.16 0.92 -0.75 4.49 4.82 1wewA12 SER 3 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 1wewA12 SER 3 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 1wewA12 GLY 4 H 0.01 0.13 0.06 -0.55 8.43 8.08 1wewA12 GLY 4 HA2 0.00 0.23 0.93 -0.51 4.01 4.66 1wewA12 GLY 4 HA3 0.00 -0.04 0.38 -0.51 4.01 3.84 1wewA12 SER 5 H 0.00 0.11 0.17 -0.55 8.46 8.19 1wewA12 SER 5 HA 0.00 0.23 0.87 -0.75 4.49 4.84 1wewA12 SER 5 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 1wewA12 SER 5 HB3 -0.00 0.02 0.01 -0.04 3.93 3.93 1wewA12 SER 6 H 0.00 0.21 0.11 -0.55 8.46 8.24 1wewA12 SER 6 HA 0.01 0.16 0.92 -0.75 4.49 4.82 1wewA12 SER 6 HB2 0.03 0.05 -0.03 -0.04 3.95 3.95 1wewA12 SER 6 HB3 0.02 0.03 -0.15 -0.04 3.93 3.78 1wewA12 GLY 7 H -0.02 0.18 0.06 -0.55 8.43 8.11 1wewA12 GLY 7 HA2 -0.04 0.06 0.48 -0.51 4.01 4.00 1wewA12 GLY 7 HA3 -0.06 0.04 0.33 -0.51 4.01 3.80 1wewA12 GLU 8 H -0.04 0.22 0.25 -0.55 8.60 8.49 1wewA12 GLU 8 HA -0.06 0.09 0.56 -0.75 4.29 4.12 1wewA12 GLU 8 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 1wewA12 GLU 8 HB3 -0.02 -0.02 0.23 -0.04 1.99 2.14 1wewA12 GLU 8 HG2 0.03 0.04 -0.08 -0.04 2.34 2.28 1wewA12 GLU 8 HG3 0.04 -0.00 0.00 -0.04 2.34 2.34 1wewA12 ASP 9 H -0.44 0.32 0.28 -0.55 8.40 8.02 1wewA12 ASP 9 HA -0.14 0.25 0.91 -0.75 4.63 4.89 1wewA12 ASP 9 HB2 -0.42 0.05 0.02 -0.04 2.71 2.32 1wewA12 ASP 9 HB3 -0.25 -0.07 0.06 -0.04 2.70 2.40 1wewA12 PRO 10 HA 0.16 0.12 0.38 -0.51 4.44 4.59 1wewA12 PRO 10 HB2 0.04 0.04 0.10 -0.04 2.28 2.42 1wewA12 PRO 10 HB3 0.03 0.04 0.11 -0.04 2.02 2.17 1wewA12 PRO 10 HG2 -0.02 0.00 0.03 -0.04 2.03 1.99 1wewA12 PRO 10 HG3 -0.01 0.08 0.07 -0.04 2.03 2.12 1wewA12 PRO 10 HD2 -0.10 0.10 0.21 -0.04 3.68 3.86 1wewA12 PRO 10 HD3 -0.05 0.18 0.19 -0.04 3.65 3.93 1wewA12 PHE 11 H -0.36 -0.01 -0.99 -0.55 8.34 6.42 1wewA12 PHE 11 HA -0.01 -0.01 0.20 -0.75 4.62 4.05 1wewA12 PHE 11 HB2 -0.02 0.13 -0.06 -0.04 3.15 3.16 1wewA12 PHE 11 HB3 -0.01 -0.04 0.15 -0.04 3.06 3.12 1wewA12 PHE 11 HD2 -0.01 -0.08 -0.13 -0.04 7.28 7.03 1wewA12 PHE 11 HE2 -0.00 -0.05 0.04 -0.04 7.38 7.32 1wewA12 PHE 11 HZ -0.00 -0.05 0.04 -0.04 7.32 7.26 1wewA12 GLN 12 H 0.01 -0.05 -0.57 -0.55 8.47 7.32 1wewA12 GLN 12 HA 0.01 0.22 0.88 -0.75 4.36 4.72 1wewA12 GLN 12 HB2 -0.00 -0.11 -0.02 -0.04 2.15 1.97 1wewA12 GLN 12 HB3 -0.03 0.07 -0.03 -0.04 2.02 1.99 1wewA12 GLN 12 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1wewA12 GLN 12 HG3 0.05 0.32 -0.13 -0.04 2.39 2.59 1wewA12 GLN 12 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 1wewA12 GLN 12 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.61 1wewA12 PRO 13 HA -0.01 0.05 0.39 -0.51 4.44 4.36 1wewA12 PRO 13 HB2 -0.14 0.01 -0.12 -0.04 2.28 1.98 1wewA12 PRO 13 HB3 -0.05 0.04 0.04 -0.04 2.02 2.02 1wewA12 PRO 13 HG2 -0.23 -0.01 0.04 -0.04 2.03 1.79 1wewA12 PRO 13 HG3 -0.18 0.05 0.04 -0.04 2.03 1.90 1wewA12 PRO 13 HD2 -0.07 0.09 0.22 -0.04 3.68 3.87 1wewA12 PRO 13 HD3 -0.04 0.22 0.19 -0.04 3.65 3.97 1wewA12 GLU 14 H 0.03 0.13 0.09 -0.55 8.60 8.30 1wewA12 GLU 14 HA 0.00 0.15 0.56 -0.75 4.29 4.25 1wewA12 GLU 14 HB2 0.06 -0.03 0.20 -0.04 2.09 2.28 1wewA12 GLU 14 HB3 0.06 0.04 0.13 -0.04 1.99 2.18 1wewA12 GLU 14 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1wewA12 GLU 14 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 1wewA12 ILE 15 H -0.07 0.44 0.07 -0.55 8.25 8.14 1wewA12 ILE 15 HA 0.14 0.09 0.65 -0.75 4.18 4.30 1wewA12 ILE 15 HB -0.20 0.08 -0.03 -0.04 1.89 1.70 1wewA12 ILE 15 HG12 -1.56 -0.03 -0.13 -0.04 1.49 -0.26 1wewA12 ILE 15 HG13 -0.42 0.04 -0.26 -0.04 1.21 0.53 1wewA12 ILE 15 HG23 -0.22 -0.02 -0.13 -0.04 0.93 0.51 1wewA12 ILE 15 HD13 -0.67 0.01 -0.08 -0.04 0.88 0.09 1wewA12 LYS 16 H 0.34 -0.07 0.23 -0.55 8.42 8.37 1wewA12 LYS 16 HA 0.07 0.28 0.88 -0.75 4.32 4.81 1wewA12 LYS 16 HB2 0.12 0.16 0.04 -0.04 1.87 2.15 1wewA12 LYS 16 HB3 0.17 -0.24 0.27 -0.04 1.79 1.94 1wewA12 LYS 16 HG2 0.07 -0.02 -0.03 -0.04 1.46 1.45 1wewA12 LYS 16 HG3 0.07 -0.01 -0.43 -0.04 1.46 1.05 1wewA12 LYS 16 HD2 0.06 0.05 -0.00 -0.04 1.69 1.76 1wewA12 LYS 16 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1wewA12 LYS 16 HE2 0.05 0.03 0.12 -0.04 2.99 3.16 1wewA12 LYS 16 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 1wewA12 VAL 17 H 0.20 -0.18 0.27 -0.55 8.24 7.99 1wewA12 VAL 17 HA 0.06 0.22 0.44 -0.75 4.13 4.10 1wewA12 VAL 17 HB 0.03 0.23 0.40 -0.04 2.12 2.74 1wewA12 VAL 17 HG13 -0.02 -0.03 0.19 -0.04 0.97 1.07 1wewA12 VAL 17 HG23 -0.00 -0.02 -0.55 -0.04 0.95 0.33 1wewA12 ARG 18 H 0.08 0.00 0.05 -0.55 8.46 8.05 1wewA12 ARG 18 HA 0.04 0.25 0.55 -0.75 4.34 4.43 1wewA12 ARG 18 HB2 0.05 -0.11 0.09 -0.04 1.90 1.89 1wewA12 ARG 18 HB3 0.04 -0.03 0.19 -0.04 1.80 1.97 1wewA12 ARG 18 HG2 0.05 0.02 -0.12 -0.04 1.67 1.57 1wewA12 ARG 18 HG3 0.04 -0.00 0.00 -0.04 1.67 1.67 1wewA12 ARG 18 HD2 0.03 0.10 0.00 -0.04 3.22 3.32 1wewA12 ARG 18 HD3 0.03 0.03 -0.03 -0.04 3.22 3.20 1wewA12 CYS 19 H 0.03 0.25 -0.84 -0.55 8.50 7.40 1wewA12 CYS 19 HA 0.06 -0.00 0.39 -0.75 4.58 4.27 1wewA12 CYS 19 HB2 -0.04 0.04 0.17 -0.04 2.97 3.09 1wewA12 CYS 19 HB3 0.09 0.03 0.03 -0.04 2.97 3.08 1wewA12 VAL 20 H 0.08 0.06 0.17 -0.55 8.24 8.00 1wewA12 VAL 20 HA 0.04 0.21 0.58 -0.75 4.13 4.21 1wewA12 VAL 20 HB 0.04 0.08 0.02 -0.04 2.12 2.23 1wewA12 VAL 20 HG13 0.05 0.01 0.04 -0.04 0.97 1.03 1wewA12 VAL 20 HG23 0.06 -0.01 0.08 -0.04 0.95 1.04 1wewA12 CYS 21 H 0.08 0.00 0.06 -0.55 8.50 8.09 1wewA12 CYS 21 HA 0.05 0.09 0.31 -0.75 4.58 4.28 1wewA12 CYS 21 HB2 0.06 0.07 -0.01 -0.04 2.97 3.05 1wewA12 CYS 21 HB3 0.08 0.03 0.12 -0.04 2.97 3.16 1wewA12 GLY 22 H 0.07 -0.07 -0.95 -0.55 8.43 6.93 1wewA12 GLY 22 HA2 0.04 0.08 0.18 -0.51 4.01 3.80 1wewA12 GLY 22 HA3 0.04 0.15 0.63 -0.51 4.01 4.31 1wewA12 ASN 23 H 0.09 0.00 -0.09 -0.55 8.53 7.98 1wewA12 ASN 23 HA 0.05 0.22 0.93 -0.75 4.76 5.20 1wewA12 ASN 23 HB2 0.10 -0.08 0.01 -0.04 2.88 2.88 1wewA12 ASN 23 HB3 0.08 -0.04 -0.06 -0.04 2.79 2.73 1wewA12 ASN 23 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.88 1wewA12 ASN 23 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 1wewA12 SER 24 H 0.04 0.20 0.06 -0.55 8.46 8.22 1wewA12 SER 24 HA 0.04 0.23 0.56 -0.75 4.49 4.57 1wewA12 SER 24 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 1wewA12 SER 24 HB3 0.02 0.05 0.19 -0.04 3.93 4.15 1wewA12 LEU 25 H 0.11 0.39 -0.77 -0.55 8.37 7.56 1wewA12 LEU 25 HA 0.04 0.22 0.89 -0.75 4.35 4.74 1wewA12 LEU 25 HB2 0.04 0.03 0.06 -0.04 1.64 1.72 1wewA12 LEU 25 HB3 0.04 -0.03 -0.16 -0.04 1.64 1.45 1wewA12 LEU 25 HG 0.15 -0.02 -0.13 -0.04 1.64 1.60 1wewA12 LEU 25 HD13 -0.01 0.02 -0.34 -0.04 0.93 0.56 1wewA12 LEU 25 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1wewA12 GLU 26 H 0.05 0.21 0.14 -0.55 8.60 8.45 1wewA12 GLU 26 HA 0.22 0.14 0.87 -0.75 4.29 4.77 1wewA12 GLU 26 HB2 -0.04 0.02 -0.03 -0.04 2.09 1.99 1wewA12 GLU 26 HB3 -0.07 0.03 -0.02 -0.04 1.99 1.89 1wewA12 GLU 26 HG2 -0.17 0.00 -0.15 -0.04 2.34 1.99 1wewA12 GLU 26 HG3 -0.05 0.07 -0.33 -0.04 2.34 1.98 1wewA12 THR 27 H 0.17 0.21 0.08 -0.55 8.28 8.18 1wewA12 THR 27 HA 0.02 0.22 0.83 -0.75 4.39 4.71 1wewA12 THR 27 HB 0.01 -0.08 0.14 -0.04 4.32 4.35 1wewA12 THR 27 HG23 -0.12 0.08 -0.22 -0.04 1.22 0.91 1wewA12 ASP 28 H 0.01 0.17 0.14 -0.55 8.40 8.17 1wewA12 ASP 28 HA 0.00 0.10 0.36 -0.75 4.63 4.34 1wewA12 ASP 28 HB2 0.00 0.01 0.16 -0.04 2.71 2.84 1wewA12 ASP 28 HB3 0.01 -0.01 0.06 -0.04 2.70 2.73 1wewA12 SER 29 H 0.05 0.00 -0.28 -0.55 8.46 7.68 1wewA12 SER 29 HA 0.06 0.19 0.83 -0.75 4.49 4.82 1wewA12 SER 29 HB2 0.04 -0.05 0.15 -0.04 3.95 4.05 1wewA12 SER 29 HB3 0.04 -0.05 0.02 -0.04 3.93 3.90 1wewA12 MET 30 H 0.11 0.35 0.21 -0.55 8.47 8.61 1wewA12 MET 30 HA 0.13 0.03 0.70 -0.75 4.52 4.63 1wewA12 MET 30 HB2 0.27 0.07 -0.12 -0.04 2.15 2.33 1wewA12 MET 30 HB3 0.42 -0.07 -0.07 -0.04 2.03 2.26 1wewA12 MET 30 HG2 0.18 -0.04 0.05 -0.04 2.63 2.79 1wewA12 MET 30 HG3 0.15 0.21 -0.60 -0.04 2.56 2.28 1wewA12 MET 30 HE3 -0.10 -0.00 -0.26 -0.04 2.10 1.70 1wewA12 ILE 31 H 0.08 0.55 0.31 -0.55 8.25 8.64 1wewA12 ILE 31 HA -0.04 0.21 1.00 -0.75 4.18 4.59 1wewA12 ILE 31 HB -0.14 0.13 0.01 -0.04 1.89 1.85 1wewA12 ILE 31 HG12 -0.04 -0.06 -0.04 -0.04 1.49 1.31 1wewA12 ILE 31 HG13 -0.83 0.01 -0.09 -0.04 1.21 0.26 1wewA12 ILE 31 HG23 -0.13 -0.02 -0.17 -0.04 0.93 0.56 1wewA12 ILE 31 HD13 -0.14 -0.05 -0.10 -0.04 0.88 0.55 1wewA12 GLN 32 H -0.35 0.19 0.12 -0.55 8.47 7.88 1wewA12 GLN 32 HA -0.63 0.15 0.58 -0.75 4.36 3.71 1wewA12 GLN 32 HB2 -1.65 -0.03 -0.03 -0.04 2.15 0.40 1wewA12 GLN 32 HB3 -0.51 0.05 -0.03 -0.04 2.02 1.49 1wewA12 GLN 32 HG2 -0.30 0.10 -0.10 -0.04 2.40 2.06 1wewA12 GLN 32 HG3 -1.07 -0.02 -0.25 -0.04 2.39 1.01 1wewA12 GLN 32 HE21 -0.35 0.06 -0.03 -0.04 6.97 6.61 1wewA12 GLN 32 HE22 -0.36 -0.01 -0.01 -0.04 7.69 7.26 1wewA12 CYS 33 H -0.19 0.19 0.05 -0.55 8.50 8.00 1wewA12 CYS 33 HA -0.07 0.04 0.44 -0.75 4.58 4.24 1wewA12 CYS 33 HB2 -0.04 0.11 0.15 -0.04 2.97 3.15 1wewA12 CYS 33 HB3 -0.03 -0.07 0.07 -0.04 2.97 2.90 1wewA12 GLU 34 H -0.32 0.38 0.27 -0.55 8.60 8.38 1wewA12 GLU 34 HA -0.12 0.11 0.41 -0.75 4.29 3.94 1wewA12 GLU 34 HB2 -1.23 0.06 0.28 -0.04 2.09 1.16 1wewA12 GLU 34 HB3 -0.24 -0.02 0.01 -0.04 1.99 1.70 1wewA12 GLU 34 HG2 -0.37 -0.16 0.27 -0.04 2.34 2.05 1wewA12 GLU 34 HG3 -0.47 -0.04 0.07 -0.04 2.34 1.86 1wewA12 ASP 35 H 0.15 -0.02 -0.02 -0.55 8.40 7.96 1wewA12 ASP 35 HA 0.00 0.12 0.37 -0.75 4.63 4.37 1wewA12 ASP 35 HB2 0.10 0.03 0.13 -0.04 2.71 2.94 1wewA12 ASP 35 HB3 -0.04 -0.19 0.04 -0.04 2.70 2.47 1wewA12 PRO 36 HA -0.97 0.20 0.47 -0.51 4.44 3.63 1wewA12 PRO 36 HB2 -0.10 0.05 -0.01 -0.04 2.28 2.18 1wewA12 PRO 36 HB3 -0.10 0.07 0.13 -0.04 2.02 2.08 1wewA12 PRO 36 HG2 -0.09 -0.06 0.14 -0.04 2.03 1.98 1wewA12 PRO 36 HG3 -0.06 0.08 0.10 -0.04 2.03 2.11 1wewA12 PRO 36 HD2 -0.08 0.01 0.25 -0.04 3.68 3.82 1wewA12 PRO 36 HD3 -0.07 0.22 0.19 -0.04 3.65 3.95 1wewA12 ARG 37 H -0.14 0.06 -0.04 -0.55 8.46 7.79 1wewA12 ARG 37 HA -0.05 0.16 0.43 -0.75 4.34 4.13 1wewA12 ARG 37 HB2 -0.05 -0.09 0.04 -0.04 1.90 1.76 1wewA12 ARG 37 HB3 -0.03 0.06 -0.02 -0.04 1.80 1.77 1wewA12 ARG 37 HG2 -0.03 0.06 -0.01 -0.04 1.67 1.65 1wewA12 ARG 37 HG3 -0.05 -0.06 0.05 -0.04 1.67 1.57 1wewA12 ARG 37 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.13 1wewA12 ARG 37 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 1wewA12 CYS 38 H -0.11 -0.08 -0.32 -0.55 8.50 7.44 1wewA12 CYS 38 HA -0.01 0.11 0.36 -0.75 4.58 4.28 1wewA12 CYS 38 HB2 -0.04 -0.02 0.05 -0.04 2.97 2.91 1wewA12 CYS 38 HB3 -0.04 -0.05 0.05 -0.04 2.97 2.89 1wewA12 HIS 39 H -0.13 0.39 -0.16 -0.55 8.41 7.96 1wewA12 HIS 39 HA -0.15 0.14 0.31 -0.75 4.63 4.17 1wewA12 HIS 39 HB2 -0.01 0.13 -0.38 -0.04 3.26 2.96 1wewA12 HIS 39 HB3 -0.04 -0.09 0.19 -0.04 3.20 3.22 1wewA12 HIS 39 HD2 -0.14 0.23 0.05 -0.04 6.97 7.07 1wewA12 HIS 39 HE1 -0.01 -0.10 0.06 -0.04 7.75 7.65 1wewA12 VAL 40 H -0.01 -0.09 -0.38 -0.55 8.24 7.21 1wewA12 VAL 40 HA 0.10 0.16 0.86 -0.75 4.13 4.49 1wewA12 VAL 40 HB 0.07 -0.12 0.03 -0.04 2.12 2.05 1wewA12 VAL 40 HG13 0.04 0.03 -0.03 -0.04 0.97 0.97 1wewA12 VAL 40 HG23 0.02 -0.04 -0.00 -0.04 0.95 0.88 1wewA12 TRP 41 H 0.33 -0.06 0.29 -0.55 7.97 7.99 1wewA12 TRP 41 HA 0.02 0.27 0.62 -0.75 4.62 4.78 1wewA12 TRP 41 HB2 -0.03 -0.17 0.18 -0.04 3.23 3.17 1wewA12 TRP 41 HB3 -0.05 0.08 -0.06 -0.04 3.23 3.16 1wewA12 TRP 41 HD1 0.00 -0.20 0.20 -0.04 7.22 7.18 1wewA12 TRP 41 HE1 -0.02 0.14 -0.09 -0.04 10.20 10.19 1wewA12 TRP 41 HE3 -0.02 -0.06 -0.29 -0.04 7.59 7.18 1wewA12 TRP 41 HZ2 -0.04 0.03 -0.08 -0.04 7.44 7.31 1wewA12 TRP 41 HZ3 -0.01 0.12 -0.13 -0.04 7.13 7.07 1wewA12 TRP 41 HH2 -0.02 0.03 -0.05 -0.04 7.19 7.11 1wewA12 GLN 42 H 0.14 0.55 0.29 -0.55 8.47 8.90 1wewA12 GLN 42 HA -0.04 0.11 0.86 -0.75 4.36 4.54 1wewA12 GLN 42 HB2 0.16 0.07 0.00 -0.04 2.15 2.34 1wewA12 GLN 42 HB3 0.10 -0.03 0.02 -0.04 2.02 2.07 1wewA12 GLN 42 HG2 0.08 0.04 -0.34 -0.04 2.40 2.14 1wewA12 GLN 42 HG3 0.11 0.07 -0.56 -0.04 2.39 1.96 1wewA12 GLN 42 HE21 0.07 0.25 -0.17 -0.04 6.97 7.07 1wewA12 GLN 42 HE22 0.07 -0.25 0.05 -0.04 7.69 7.53 1wewA12 HIS 43 H -0.09 0.11 0.16 -0.55 8.41 8.04 1wewA12 HIS 43 HA 0.06 0.25 0.65 -0.75 4.63 4.84 1wewA12 HIS 43 HB2 0.04 -0.05 0.10 -0.04 3.26 3.31 1wewA12 HIS 43 HB3 0.03 0.03 0.00 -0.04 3.20 3.21 1wewA12 HIS 43 HD2 0.04 0.08 0.03 -0.04 6.97 7.07 1wewA12 HIS 43 HE1 0.03 0.11 0.03 -0.04 7.75 7.87 1wewA12 VAL 44 H 0.10 0.35 0.07 -0.55 8.24 8.21 1wewA12 VAL 44 HA -0.07 0.01 0.37 -0.75 4.13 3.69 1wewA12 VAL 44 HB 0.01 0.00 0.01 -0.04 2.12 2.11 1wewA12 VAL 44 HG13 -0.05 0.05 -0.16 -0.04 0.97 0.77 1wewA12 VAL 44 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.74 1wewA12 GLY 45 H 0.05 0.06 -0.25 -0.55 8.43 7.75 1wewA12 GLY 45 HA2 0.01 0.26 0.48 -0.51 4.01 4.25 1wewA12 GLY 45 HA3 0.01 0.02 0.30 -0.51 4.01 3.84 1wewA12 CYS 46 H 0.06 0.18 -0.90 -0.55 8.50 7.29 1wewA12 CYS 46 HA 0.06 0.23 0.88 -0.75 4.58 4.99 1wewA12 CYS 46 HB2 0.16 0.11 0.12 -0.04 2.97 3.31 1wewA12 CYS 46 HB3 0.11 -0.15 0.03 -0.04 2.97 2.92 1wewA12 VAL 47 H 0.06 0.17 0.13 -0.55 8.24 8.05 1wewA12 VAL 47 HA 0.10 0.22 0.91 -0.75 4.13 4.60 1wewA12 VAL 47 HB 0.34 0.02 -0.02 -0.04 2.12 2.43 1wewA12 VAL 47 HG13 0.16 -0.04 -0.05 -0.04 0.97 1.00 1wewA12 VAL 47 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1wewA12 ILE 48 H -0.05 -0.00 0.18 -0.55 8.25 7.82 1wewA12 ILE 48 HA -0.04 -0.02 0.46 -0.75 4.18 3.83 1wewA12 ILE 48 HB -0.09 0.20 0.18 -0.04 1.89 2.14 1wewA12 ILE 48 HG12 -0.36 -0.14 0.09 -0.04 1.49 1.04 1wewA12 ILE 48 HG13 -0.30 -0.01 0.02 -0.04 1.21 0.87 1wewA12 ILE 48 HG23 -0.09 0.04 -0.18 -0.04 0.93 0.67 1wewA12 ILE 48 HD13 -0.82 0.00 -0.03 -0.04 0.88 -0.00 1wewA12 LEU 49 H 0.02 0.06 0.19 -0.55 8.37 8.09 1wewA12 LEU 49 HA 0.02 0.09 0.37 -0.75 4.35 4.07 1wewA12 LEU 49 HB2 0.03 -0.04 0.18 -0.04 1.64 1.77 1wewA12 LEU 49 HB3 0.02 -0.03 0.15 -0.04 1.64 1.73 1wewA12 LEU 49 HG 0.02 -0.01 0.04 -0.04 1.64 1.65 1wewA12 LEU 49 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 1wewA12 LEU 49 HD23 0.01 0.00 -0.07 -0.04 0.89 0.80 1wewA12 PRO 50 HA -0.00 0.02 0.33 -0.51 4.44 4.27 1wewA12 PRO 50 HB2 0.00 -0.01 -0.08 -0.04 2.28 2.15 1wewA12 PRO 50 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 1wewA12 PRO 50 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 1wewA12 PRO 50 HG3 0.01 0.04 0.00 -0.04 2.03 2.03 1wewA12 PRO 50 HD2 0.01 0.02 0.16 -0.04 3.68 3.83 1wewA12 PRO 50 HD3 0.01 0.34 0.17 -0.04 3.65 4.13 1wewA12 ASP 51 H -0.00 -0.04 0.04 -0.55 8.40 7.85 1wewA12 ASP 51 HA 0.00 0.26 0.93 -0.75 4.63 5.07 1wewA12 ASP 51 HB2 -0.00 0.11 -0.03 -0.04 2.71 2.75 1wewA12 ASP 51 HB3 -0.00 -0.19 0.21 -0.04 2.70 2.68 1wewA12 LYS 52 H -0.00 0.01 0.15 -0.55 8.42 8.02 1wewA12 LYS 52 HA 0.00 0.25 0.87 -0.75 4.32 4.69 1wewA12 LYS 52 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.90 1wewA12 LYS 52 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 1wewA12 LYS 52 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.39 1wewA12 LYS 52 HG3 0.00 0.04 0.07 -0.04 1.46 1.53 1wewA12 LYS 52 HD2 0.00 -0.07 -0.75 -0.04 1.69 0.83 1wewA12 LYS 52 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.51 1wewA12 LYS 52 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1wewA12 LYS 52 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1wewA12 PRO 53 HA -0.00 0.13 0.42 -0.51 4.44 4.48 1wewA12 PRO 53 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 1wewA12 PRO 53 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 1wewA12 PRO 53 HG2 -0.00 0.09 0.13 -0.04 2.03 2.20 1wewA12 PRO 53 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1wewA12 PRO 53 HD2 -0.00 -0.13 0.31 -0.04 3.68 3.82 1wewA12 PRO 53 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 1wewA12 MET 54 H -0.00 -0.09 -0.25 -0.55 8.47 7.59 1wewA12 MET 54 HA -0.00 -0.04 0.23 -0.75 4.52 3.95 1wewA12 MET 54 HB2 -0.00 0.20 -0.13 -0.04 2.15 2.18 1wewA12 MET 54 HB3 -0.00 -0.04 0.14 -0.04 2.03 2.09 1wewA12 MET 54 HG2 -0.00 -0.06 -0.07 -0.04 2.63 2.46 1wewA12 MET 54 HG3 -0.00 0.03 -0.38 -0.04 2.56 2.17 1wewA12 MET 54 HE3 -0.00 0.07 -0.06 -0.04 2.10 2.06 1wewA12 ASP 55 H -0.00 0.17 -0.21 -0.55 8.40 7.81 1wewA12 ASP 55 HA -0.00 0.05 0.35 -0.75 4.63 4.27 1wewA12 ASP 55 HB2 -0.00 0.04 -0.31 -0.04 2.71 2.41 1wewA12 ASP 55 HB3 -0.00 -0.10 0.00 -0.04 2.70 2.56 1wewA12 GLY 56 H -0.00 0.06 0.06 -0.55 8.43 8.01 1wewA12 GLY 56 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 1wewA12 GLY 56 HA3 -0.00 0.01 0.39 -0.51 4.01 3.90 1wewA12 ASN 57 H -0.00 0.03 0.13 -0.55 8.53 8.14 1wewA12 ASN 57 HA -0.01 -0.07 0.13 -0.75 4.76 4.06 1wewA12 ASN 57 HB2 -0.00 0.03 0.04 -0.04 2.88 2.91 1wewA12 ASN 57 HB3 -0.00 -0.03 0.08 -0.04 2.79 2.79 1wewA12 ASN 57 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.02 1wewA12 ASN 57 HD22 -0.00 0.00 0.03 -0.04 7.74 7.74 1wewA12 PRO 58 HA -0.01 -0.01 0.36 -0.51 4.44 4.28 1wewA12 PRO 58 HB2 -0.01 0.14 -0.03 -0.04 2.28 2.34 1wewA12 PRO 58 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 1wewA12 PRO 58 HG2 -0.01 0.07 0.02 -0.04 2.03 2.06 1wewA12 PRO 58 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 1wewA12 PRO 58 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 1wewA12 PRO 58 HD3 -0.00 0.03 0.18 -0.04 3.65 3.81 1wewA12 PRO 59 HA -0.01 0.10 0.33 -0.51 4.44 4.35 1wewA12 PRO 59 HB2 -0.01 0.06 0.08 -0.04 2.28 2.37 1wewA12 PRO 59 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.04 1wewA12 PRO 59 HG2 -0.01 0.10 -0.03 -0.04 2.03 2.04 1wewA12 PRO 59 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 1wewA12 PRO 59 HD2 -0.01 0.10 0.16 -0.04 3.68 3.89 1wewA12 PRO 59 HD3 -0.00 0.07 0.15 -0.04 3.65 3.82 1wewA12 LEU 60 H -0.01 0.04 0.09 -0.55 8.37 7.94 1wewA12 LEU 60 HA -0.06 0.09 0.33 -0.75 4.35 3.96 1wewA12 LEU 60 HB2 -0.02 -0.03 0.01 -0.04 1.64 1.56 1wewA12 LEU 60 HB3 -0.04 0.05 -0.00 -0.04 1.64 1.61 1wewA12 LEU 60 HG -0.00 -0.07 0.11 -0.04 1.64 1.63 1wewA12 LEU 60 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 1wewA12 LEU 60 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 1wewA12 PRO 61 HA -0.02 0.06 0.39 -0.51 4.44 4.36 1wewA12 PRO 61 HB2 0.03 0.03 -0.20 -0.04 2.28 2.10 1wewA12 PRO 61 HB3 -0.02 0.07 0.03 -0.04 2.02 2.06 1wewA12 PRO 61 HG2 -0.10 -0.02 0.01 -0.04 2.03 1.87 1wewA12 PRO 61 HG3 -0.28 0.02 0.01 -0.04 2.03 1.74 1wewA12 PRO 61 HD2 -0.12 0.02 0.13 -0.04 3.68 3.67 1wewA12 PRO 61 HD3 -0.12 0.22 0.12 -0.04 3.65 3.83 1wewA12 GLU 62 H -0.01 0.18 0.16 -0.55 8.60 8.38 1wewA12 GLU 62 HA -0.02 0.05 0.30 -0.75 4.29 3.86 1wewA12 GLU 62 HB2 -0.01 0.03 0.15 -0.04 2.09 2.21 1wewA12 GLU 62 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 1wewA12 GLU 62 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.15 1wewA12 GLU 62 HG3 -0.02 0.01 0.03 -0.04 2.34 2.33 1wewA12 SER 63 H -0.01 0.07 -0.29 -0.55 8.46 7.67 1wewA12 SER 63 HA -0.12 0.18 0.98 -0.75 4.49 4.78 1wewA12 SER 63 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 1wewA12 SER 63 HB3 -0.14 0.00 -0.02 -0.04 3.93 3.73 1wewA12 PHE 64 H -0.12 0.23 0.14 -0.55 8.34 8.04 1wewA12 PHE 64 HA -0.12 0.23 0.90 -0.75 4.62 4.88 1wewA12 PHE 64 HB2 -0.09 0.09 -0.07 -0.04 3.15 3.04 1wewA12 PHE 64 HB3 -0.15 0.11 -0.01 -0.04 3.06 2.98 1wewA12 PHE 64 HD2 -0.05 0.11 -0.14 -0.04 7.28 7.15 1wewA12 PHE 64 HE2 0.00 0.02 -0.14 -0.04 7.38 7.23 1wewA12 PHE 64 HZ 0.02 -0.04 -0.17 -0.04 7.32 7.08 1wewA12 TYR 65 H -1.43 0.27 0.06 -0.55 8.29 6.64 1wewA12 TYR 65 HA -0.42 -0.08 0.78 -0.75 4.56 4.08 1wewA12 TYR 65 HB2 -0.26 0.08 -0.00 -0.04 3.06 2.83 1wewA12 TYR 65 HB3 -0.24 -0.04 -0.03 -0.04 2.98 2.63 1wewA12 TYR 65 HD2 -0.13 -0.05 0.01 -0.04 7.15 6.93 1wewA12 TYR 65 HE2 -0.07 -0.07 0.00 -0.04 6.85 6.67 1wewA12 CYS 66 H -0.27 0.07 0.11 -0.55 8.50 7.86 1wewA12 CYS 66 HA -0.18 0.14 0.31 -0.75 4.58 4.11 1wewA12 CYS 66 HB2 0.01 0.05 0.15 -0.04 2.97 3.13 1wewA12 CYS 66 HB3 -0.03 0.10 0.11 -0.04 2.97 3.11 1wewA12 GLU 67 H 0.01 0.18 0.18 -0.55 8.60 8.42 1wewA12 GLU 67 HA -0.02 0.18 0.48 -0.75 4.29 4.19 1wewA12 GLU 67 HB2 0.01 0.09 0.09 -0.04 2.09 2.24 1wewA12 GLU 67 HB3 0.04 0.05 0.16 -0.04 1.99 2.19 1wewA12 GLU 67 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 1wewA12 GLU 67 HG3 0.02 0.10 -0.00 -0.04 2.34 2.42 1wewA12 ILE 68 H -0.02 0.01 -0.22 -0.55 8.25 7.46 1wewA12 ILE 68 HA -0.03 0.19 0.44 -0.75 4.18 4.03 1wewA12 ILE 68 HB -0.03 -0.08 -0.02 -0.04 1.89 1.72 1wewA12 ILE 68 HG12 -0.01 0.09 -0.01 -0.04 1.49 1.53 1wewA12 ILE 68 HG13 -0.00 -0.13 0.02 -0.04 1.21 1.06 1wewA12 ILE 68 HG23 -0.03 0.02 -0.02 -0.04 0.93 0.87 1wewA12 ILE 68 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 1wewA12 CYS 69 H -0.07 0.02 -0.45 -0.55 8.50 7.45 1wewA12 CYS 69 HA -0.14 0.13 0.52 -0.75 4.58 4.33 1wewA12 CYS 69 HB2 -0.05 -0.01 -0.02 -0.04 2.97 2.85 1wewA12 CYS 69 HB3 -0.36 0.08 -0.03 -0.04 2.97 2.62 1wewA12 ARG 70 H -0.10 0.54 -0.11 -0.55 8.46 8.24 1wewA12 ARG 70 HA -0.12 0.05 0.40 -0.75 4.34 3.92 1wewA12 ARG 70 HB2 -0.03 0.03 0.06 -0.04 1.90 1.91 1wewA12 ARG 70 HB3 -0.06 0.11 0.13 -0.04 1.80 1.94 1wewA12 ARG 70 HG2 -0.04 -0.04 0.22 -0.04 1.67 1.77 1wewA12 ARG 70 HG3 -0.03 0.11 -0.14 -0.04 1.67 1.57 1wewA12 ARG 70 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1wewA12 ARG 70 HD3 0.01 -0.10 0.07 -0.04 3.22 3.16 1wewA12 LEU 71 H -0.06 0.30 -0.28 -0.55 8.37 7.78 1wewA12 LEU 71 HA -0.03 0.07 0.30 -0.75 4.35 3.93 1wewA12 LEU 71 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.59 1wewA12 LEU 71 HB3 -0.03 0.20 0.16 -0.04 1.64 1.93 1wewA12 LEU 71 HG -0.05 0.10 -0.08 -0.04 1.64 1.56 1wewA12 LEU 71 HD13 -0.03 -0.02 -0.25 -0.04 0.93 0.58 1wewA12 LEU 71 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 1wewA12 THR 72 H -0.08 0.09 -0.65 -0.55 8.28 7.09 1wewA12 THR 72 HA -0.06 0.05 0.49 -0.75 4.39 4.12 1wewA12 THR 72 HB -0.09 -0.10 -0.02 -0.04 4.32 4.08 1wewA12 THR 72 HG23 -0.06 0.04 0.01 -0.04 1.22 1.17 1wewA12 SER 73 H -0.15 0.57 -0.02 -0.55 8.46 8.32 1wewA12 SER 73 HA -0.12 -0.11 0.46 -0.75 4.49 3.96 1wewA12 SER 73 HB2 -0.20 0.05 0.19 -0.04 3.95 3.94 1wewA12 SER 73 HB3 -0.15 -0.06 0.02 -0.04 3.93 3.71 1wewA12 GLY 74 H -0.06 0.08 0.20 -0.55 8.43 8.10 1wewA12 GLY 74 HA2 -0.04 -0.05 0.40 -0.51 4.01 3.81 1wewA12 GLY 74 HA3 -0.04 0.03 0.39 -0.51 4.01 3.88 1wewA12 PRO 75 HA -0.02 0.19 0.42 -0.51 4.44 4.52 1wewA12 PRO 75 HB2 -0.02 0.01 -0.01 -0.04 2.28 2.22 1wewA12 PRO 75 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1wewA12 PRO 75 HG2 -0.02 0.01 0.12 -0.04 2.03 2.11 1wewA12 PRO 75 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 1wewA12 PRO 75 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1wewA12 PRO 75 HD3 -0.03 0.12 0.19 -0.04 3.65 3.89 1wewA12 SER 76 H -0.02 0.12 -0.14 -0.55 8.46 7.88 1wewA12 SER 76 HA -0.01 0.14 0.49 -0.75 4.49 4.36 1wewA12 SER 76 HB2 -0.01 0.10 -0.30 -0.04 3.95 3.70 1wewA12 SER 76 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 1wewA12 SER 77 H -0.01 0.27 -0.03 -0.55 8.46 8.14 1wewA12 SER 77 HA -0.01 0.13 0.91 -0.75 4.49 4.77 1wewA12 SER 77 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.92 1wewA12 SER 77 HB3 -0.00 0.04 0.18 -0.04 3.93 4.11 1wewA12 GLY 78 H -0.00 0.22 -0.09 -0.55 8.43 8.01 1wewA12 GLY 78 HA2 0.00 0.27 0.75 -0.51 4.01 4.52 1wewA12 GLY 78 HA3 -0.00 0.04 0.11 -0.51 4.01 3.65