============================================================================= 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. HIS 15 0.900 -12.240 7.840 -17.586 -99.200 -91.000 TYR 17 0.840 -13.135 16.924 -12.872 -99.200 -91.000 TYR 27 0.840 -5.977 6.374 -13.760 -99.200 -91.000 HIS 37 0.900 0.107 -12.340 -2.289 -99.200 -91.000 PHE 41 1.000 2.013 -4.306 -11.968 -99.200 -91.000 PHE 43 1.000 -1.529 1.322 -12.814 -99.200 -91.000 HIS 64 0.900 -10.544 2.647 -4.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dixA4 GLY 1 HA2 0.00 -0.04 0.09 -0.51 4.01 3.55 2dixA4 GLY 1 HA3 0.00 -0.10 0.15 -0.51 4.01 3.55 2dixA4 SER 2 H 0.00 0.03 0.05 -0.55 8.46 8.00 2dixA4 SER 2 HA 0.00 0.16 0.60 -0.75 4.49 4.50 2dixA4 SER 2 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.90 2dixA4 SER 2 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 2dixA4 SER 3 H 0.00 0.02 0.02 -0.55 8.46 7.95 2dixA4 SER 3 HA 0.00 0.01 0.48 -0.75 4.49 4.23 2dixA4 SER 3 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2dixA4 SER 3 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 2dixA4 GLY 4 H 0.00 0.12 0.16 -0.55 8.43 8.17 2dixA4 GLY 4 HA2 0.01 -0.13 0.36 -0.51 4.01 3.74 2dixA4 GLY 4 HA3 0.01 0.15 0.70 -0.51 4.01 4.36 2dixA4 SER 5 H 0.01 -0.03 0.07 -0.55 8.46 7.95 2dixA4 SER 5 HA 0.00 0.20 0.32 -0.75 4.49 4.26 2dixA4 SER 5 HB2 0.00 -0.05 0.11 -0.04 3.95 3.98 2dixA4 SER 5 HB3 0.00 -0.00 0.11 -0.04 3.93 3.99 2dixA4 SER 6 H 0.00 0.09 0.09 -0.55 8.46 8.10 2dixA4 SER 6 HA 0.00 0.05 0.40 -0.75 4.49 4.19 2dixA4 SER 6 HB2 0.00 -0.03 0.20 -0.04 3.95 4.08 2dixA4 SER 6 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 2dixA4 GLY 7 H 0.01 0.17 0.17 -0.55 8.43 8.23 2dixA4 GLY 7 HA2 0.01 -0.06 0.36 -0.51 4.01 3.81 2dixA4 GLY 7 HA3 0.01 0.19 0.86 -0.51 4.01 4.56 2dixA4 LYS 8 H 0.01 0.08 0.11 -0.55 8.42 8.06 2dixA4 LYS 8 HA 0.01 0.03 0.40 -0.75 4.32 4.01 2dixA4 LYS 8 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 2dixA4 LYS 8 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.73 2dixA4 LYS 8 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 2dixA4 LYS 8 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 2dixA4 LYS 8 HD2 0.01 0.06 -0.02 -0.04 1.69 1.71 2dixA4 LYS 8 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 2dixA4 LYS 8 HE2 0.01 -0.15 0.06 -0.04 2.99 2.87 2dixA4 LYS 8 HE3 0.01 0.12 -0.04 -0.04 2.99 3.04 2dixA4 THR 9 H 0.01 0.07 0.20 -0.55 8.28 8.01 2dixA4 THR 9 HA 0.04 0.24 0.48 -0.75 4.39 4.40 2dixA4 THR 9 HB 0.09 0.09 0.18 -0.04 4.32 4.64 2dixA4 THR 9 HG23 0.04 0.06 0.12 -0.04 1.22 1.39 2dixA4 PRO 10 HA -0.07 0.12 0.39 -0.51 4.44 4.37 2dixA4 PRO 10 HB2 -0.21 0.04 0.01 -0.04 2.28 2.08 2dixA4 PRO 10 HB3 -0.13 0.08 0.13 -0.04 2.02 2.06 2dixA4 PRO 10 HG2 -1.23 0.01 0.09 -0.04 2.03 0.86 2dixA4 PRO 10 HG3 -0.65 0.09 0.09 -0.04 2.03 1.52 2dixA4 PRO 10 HD2 -0.18 0.06 0.26 -0.04 3.68 3.77 2dixA4 PRO 10 HD3 -0.02 0.26 0.21 -0.04 3.65 4.06 2dixA4 ILE 11 H -0.14 0.02 -0.46 -0.55 8.25 7.12 2dixA4 ILE 11 HA -0.05 0.20 0.68 -0.75 4.18 4.25 2dixA4 ILE 11 HB -0.08 -0.02 0.01 -0.04 1.89 1.75 2dixA4 ILE 11 HG12 -0.26 -0.07 -0.07 -0.04 1.49 1.04 2dixA4 ILE 11 HG13 -0.08 0.05 -0.05 -0.04 1.21 1.08 2dixA4 ILE 11 HG23 -0.20 0.02 -0.08 -0.04 0.93 0.63 2dixA4 ILE 11 HD13 -0.15 0.02 -0.22 -0.04 0.88 0.50 2dixA4 GLN 12 H -0.02 0.03 -0.14 -0.55 8.47 7.79 2dixA4 GLN 12 HA 0.03 0.14 0.53 -0.75 4.36 4.31 2dixA4 GLN 12 HB2 0.01 -0.04 0.13 -0.04 2.15 2.20 2dixA4 GLN 12 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 2dixA4 GLN 12 HG2 -0.01 -0.07 0.02 -0.04 2.40 2.30 2dixA4 GLN 12 HG3 0.00 0.05 0.02 -0.04 2.39 2.43 2dixA4 GLN 12 HE21 -0.05 -0.09 -0.17 -0.04 6.97 6.62 2dixA4 GLN 12 HE22 -0.07 0.06 -0.09 -0.04 7.69 7.55 2dixA4 VAL 13 H 0.01 0.36 -0.16 -0.55 8.24 7.90 2dixA4 VAL 13 HA 0.05 0.11 0.37 -0.75 4.13 3.90 2dixA4 VAL 13 HB 0.00 -0.09 0.06 -0.04 2.12 2.04 2dixA4 VAL 13 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.77 2dixA4 VAL 13 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 2dixA4 LEU 14 H 0.04 0.18 -0.18 -0.55 8.37 7.87 2dixA4 LEU 14 HA 0.13 0.05 0.28 -0.75 4.35 4.06 2dixA4 LEU 14 HB2 0.07 0.18 0.15 -0.04 1.64 1.99 2dixA4 LEU 14 HB3 0.17 -0.04 0.07 -0.04 1.64 1.79 2dixA4 LEU 14 HG 0.07 -0.04 0.02 -0.04 1.64 1.65 2dixA4 LEU 14 HD13 0.11 0.03 0.07 -0.04 0.93 1.10 2dixA4 LEU 14 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.94 2dixA4 HIS 15 H 0.20 0.20 -0.38 -0.55 8.41 7.88 2dixA4 HIS 15 HA 0.09 0.05 0.41 -0.75 4.63 4.42 2dixA4 HIS 15 HB2 0.04 0.03 0.12 -0.04 3.26 3.42 2dixA4 HIS 15 HB3 0.02 -0.01 0.14 -0.04 3.20 3.31 2dixA4 HIS 15 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.86 2dixA4 HIS 15 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.66 2dixA4 GLU 16 H 0.16 0.31 -0.07 -0.55 8.60 8.45 2dixA4 GLU 16 HA -0.06 -0.06 0.33 -0.75 4.29 3.75 2dixA4 GLU 16 HB2 0.07 0.15 0.23 -0.04 2.09 2.49 2dixA4 GLU 16 HB3 0.04 -0.08 0.04 -0.04 1.99 1.94 2dixA4 GLU 16 HG2 0.06 -0.09 0.08 -0.04 2.34 2.36 2dixA4 GLU 16 HG3 0.12 -0.04 0.21 -0.04 2.34 2.59 2dixA4 TYR 17 H 0.14 0.62 -0.65 -0.55 8.29 7.85 2dixA4 TYR 17 HA -0.03 -0.03 0.49 -0.75 4.56 4.23 2dixA4 TYR 17 HB2 -0.01 -0.10 -0.01 -0.04 3.06 2.91 2dixA4 TYR 17 HB3 -0.00 0.20 0.10 -0.04 2.98 3.24 2dixA4 TYR 17 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.11 2dixA4 TYR 17 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.72 2dixA4 GLY 18 H 0.00 0.69 0.24 -0.55 8.43 8.81 2dixA4 GLY 18 HA2 -0.42 -0.07 0.40 -0.51 4.01 3.41 2dixA4 GLY 18 HA3 -0.16 0.00 0.48 -0.51 4.01 3.83 2dixA4 MET 19 H -0.22 0.33 -0.74 -0.55 8.47 7.29 2dixA4 MET 19 HA -0.14 -0.05 0.22 -0.75 4.52 3.79 2dixA4 MET 19 HB2 -0.12 0.25 0.12 -0.04 2.15 2.37 2dixA4 MET 19 HB3 -0.09 -0.07 -0.02 -0.04 2.03 1.81 2dixA4 MET 19 HG2 -0.15 -0.07 -0.06 -0.04 2.63 2.31 2dixA4 MET 19 HG3 -0.29 0.07 -0.10 -0.04 2.56 2.21 2dixA4 MET 19 HE3 -0.10 -0.03 -0.07 -0.04 2.10 1.86 2dixA4 LYS 20 H -0.18 0.45 0.03 -0.55 8.42 8.17 2dixA4 LYS 20 HA -0.08 -0.03 0.41 -0.75 4.32 3.87 2dixA4 LYS 20 HB2 -0.17 0.21 0.21 -0.04 1.87 2.08 2dixA4 LYS 20 HB3 -0.06 -0.02 -0.01 -0.04 1.79 1.66 2dixA4 LYS 20 HG2 0.03 -0.03 0.06 -0.04 1.46 1.48 2dixA4 LYS 20 HG3 -0.02 -0.05 0.09 -0.04 1.46 1.44 2dixA4 LYS 20 HD2 0.00 -0.07 0.05 -0.04 1.69 1.63 2dixA4 LYS 20 HD3 -0.05 0.04 0.18 -0.04 1.68 1.81 2dixA4 LYS 20 HE2 0.06 0.05 -0.04 -0.04 2.99 3.02 2dixA4 LYS 20 HE3 0.14 0.03 0.13 -0.04 2.99 3.25 2dixA4 THR 21 H -0.40 0.33 -0.31 -0.55 8.28 7.34 2dixA4 THR 21 HA -0.11 0.09 0.56 -0.75 4.39 4.18 2dixA4 THR 21 HB -0.11 -0.07 0.16 -0.04 4.32 4.26 2dixA4 THR 21 HG23 -0.19 0.00 -0.09 -0.04 1.22 0.90 2dixA4 LYS 22 H -0.12 0.51 -0.87 -0.55 8.42 7.39 2dixA4 LYS 22 HA -0.07 0.03 0.32 -0.75 4.32 3.84 2dixA4 LYS 22 HB2 -0.05 0.06 -0.12 -0.04 1.87 1.73 2dixA4 LYS 22 HB3 -0.04 -0.10 0.20 -0.04 1.79 1.81 2dixA4 LYS 22 HG2 -0.05 0.14 -0.04 -0.04 1.46 1.47 2dixA4 LYS 22 HG3 -0.03 -0.08 -0.00 -0.04 1.46 1.30 2dixA4 LYS 22 HD2 -0.03 -0.08 0.07 -0.04 1.69 1.61 2dixA4 LYS 22 HD3 -0.05 0.17 0.10 -0.04 1.68 1.86 2dixA4 LYS 22 HE2 -0.03 0.03 0.05 -0.04 2.99 3.00 2dixA4 LYS 22 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 2dixA4 ASN 23 H -0.14 0.58 -0.76 -0.55 8.53 7.66 2dixA4 ASN 23 HA -0.05 0.05 0.87 -0.75 4.76 4.88 2dixA4 ASN 23 HB2 -0.09 -0.05 0.07 -0.04 2.88 2.78 2dixA4 ASN 23 HB3 -0.04 -0.16 0.04 -0.04 2.79 2.59 2dixA4 ASN 23 HD21 -0.04 -0.15 0.02 -0.04 7.03 6.82 2dixA4 ASN 23 HD22 -0.03 -0.08 0.02 -0.04 7.74 7.61 2dixA4 ILE 24 H -0.02 0.14 0.03 -0.55 8.25 7.85 2dixA4 ILE 24 HA -0.05 0.16 0.67 -0.75 4.18 4.21 2dixA4 ILE 24 HB 0.05 -0.04 -0.01 -0.04 1.89 1.86 2dixA4 ILE 24 HG12 -0.04 0.00 -0.19 -0.04 1.49 1.23 2dixA4 ILE 24 HG13 0.00 -0.02 -0.10 -0.04 1.21 1.05 2dixA4 ILE 24 HG23 0.17 0.02 -0.14 -0.04 0.93 0.94 2dixA4 ILE 24 HD13 -0.21 0.03 -0.33 -0.04 0.88 0.33 2dixA4 PRO 25 HA 0.00 0.15 0.35 -0.51 4.44 4.43 2dixA4 PRO 25 HB2 0.06 0.00 -0.07 -0.04 2.28 2.23 2dixA4 PRO 25 HB3 0.07 0.03 -0.04 -0.04 2.02 2.04 2dixA4 PRO 25 HG2 0.51 -0.01 0.09 -0.04 2.03 2.57 2dixA4 PRO 25 HG3 0.25 -0.01 -0.22 -0.04 2.03 2.01 2dixA4 PRO 25 HD2 0.16 0.05 0.20 -0.04 3.68 4.05 2dixA4 PRO 25 HD3 0.05 0.26 0.24 -0.04 3.65 4.16 2dixA4 VAL 26 H -0.03 0.31 0.32 -0.55 8.24 8.29 2dixA4 VAL 26 HA 0.15 0.07 0.54 -0.75 4.13 4.13 2dixA4 VAL 26 HB 0.06 -0.04 0.06 -0.04 2.12 2.15 2dixA4 VAL 26 HG13 0.03 0.04 0.07 -0.04 0.97 1.08 2dixA4 VAL 26 HG23 -0.02 -0.02 0.06 -0.04 0.95 0.92 2dixA4 TYR 27 H 0.26 0.17 0.11 -0.55 8.29 8.29 2dixA4 TYR 27 HA 0.18 0.26 0.87 -0.75 4.56 5.12 2dixA4 TYR 27 HB2 0.07 -0.00 0.12 -0.04 3.06 3.21 2dixA4 TYR 27 HB3 0.15 -0.08 -0.05 -0.04 2.98 2.96 2dixA4 TYR 27 HD2 -0.04 -0.01 -0.14 -0.04 7.15 6.92 2dixA4 TYR 27 HE2 0.00 0.02 -0.10 -0.04 6.85 6.73 2dixA4 GLU 28 H 0.19 0.32 0.19 -0.55 8.60 8.76 2dixA4 GLU 28 HA 0.12 0.18 0.95 -0.75 4.29 4.79 2dixA4 GLU 28 HB2 0.07 0.01 -0.12 -0.04 2.09 2.01 2dixA4 GLU 28 HB3 0.02 0.01 -0.00 -0.04 1.99 1.98 2dixA4 GLU 28 HG2 -0.02 0.10 -0.06 -0.04 2.34 2.32 2dixA4 GLU 28 HG3 0.03 0.00 0.05 -0.04 2.34 2.38 2dixA4 CYS 29 H -0.14 0.17 0.11 -0.55 8.50 8.09 2dixA4 CYS 29 HA -0.45 0.31 0.66 -0.75 4.58 4.34 2dixA4 CYS 29 HB2 -0.36 0.01 -0.13 -0.04 2.97 2.44 2dixA4 CYS 29 HB3 -0.64 -0.05 -0.07 -0.04 2.97 2.17 2dixA4 GLU 30 H -0.15 0.71 0.36 -0.55 8.60 8.96 2dixA4 GLU 30 HA -0.08 0.16 0.71 -0.75 4.29 4.33 2dixA4 GLU 30 HB2 -0.06 -0.03 0.14 -0.04 2.09 2.10 2dixA4 GLU 30 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.87 2dixA4 GLU 30 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.23 2dixA4 GLU 30 HG3 -0.04 0.03 -0.14 -0.04 2.34 2.14 2dixA4 ARG 31 H -0.14 0.06 0.21 -0.55 8.46 8.04 2dixA4 ARG 31 HA -0.13 0.24 0.95 -0.75 4.34 4.65 2dixA4 ARG 31 HB2 -0.08 0.06 0.03 -0.04 1.90 1.86 2dixA4 ARG 31 HB3 -0.07 0.01 -0.03 -0.04 1.80 1.66 2dixA4 ARG 31 HG2 -0.07 -0.16 0.12 -0.04 1.67 1.52 2dixA4 ARG 31 HG3 -0.11 0.09 -0.26 -0.04 1.67 1.35 2dixA4 ARG 31 HD2 -0.03 0.04 -0.04 -0.04 3.22 3.14 2dixA4 ARG 31 HD3 -0.02 -0.06 -0.07 -0.04 3.22 3.03 2dixA4 SER 32 H -0.20 0.25 0.06 -0.55 8.46 8.03 2dixA4 SER 32 HA -0.64 0.23 0.96 -0.75 4.49 4.29 2dixA4 SER 32 HB2 -0.62 -0.00 -0.03 -0.04 3.95 3.26 2dixA4 SER 32 HB3 -0.63 0.00 -0.16 -0.04 3.93 3.10 2dixA4 ASP 33 H -0.20 0.38 0.15 -0.55 8.40 8.18 2dixA4 ASP 33 HA -0.08 0.21 0.98 -0.75 4.63 5.00 2dixA4 ASP 33 HB2 -0.05 -0.00 0.09 -0.04 2.71 2.71 2dixA4 ASP 33 HB3 -0.03 0.00 -0.06 -0.04 2.70 2.57 2dixA4 VAL 34 H -0.02 0.27 0.08 -0.55 8.24 8.02 2dixA4 VAL 34 HA 0.04 0.09 0.99 -0.75 4.13 4.50 2dixA4 VAL 34 HB 0.04 0.07 -0.01 -0.04 2.12 2.18 2dixA4 VAL 34 HG13 0.12 0.02 -0.13 -0.04 0.97 0.93 2dixA4 VAL 34 HG23 0.01 0.02 0.10 -0.04 0.95 1.04 2dixA4 GLN 35 H 0.00 0.05 0.09 -0.55 8.47 8.06 2dixA4 GLN 35 HA 0.00 0.24 0.90 -0.75 4.36 4.75 2dixA4 GLN 35 HB2 -0.01 -0.01 -0.03 -0.04 2.15 2.06 2dixA4 GLN 35 HB3 -0.00 0.03 0.04 -0.04 2.02 2.04 2dixA4 GLN 35 HG2 -0.01 0.12 -0.19 -0.04 2.40 2.28 2dixA4 GLN 35 HG3 -0.01 -0.10 -0.33 -0.04 2.39 1.91 2dixA4 GLN 35 HE21 -0.01 -0.03 -0.09 -0.04 6.97 6.80 2dixA4 GLN 35 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 2dixA4 ILE 36 H -0.03 -0.05 0.08 -0.55 8.25 7.70 2dixA4 ILE 36 HA 0.01 0.25 0.79 -0.75 4.18 4.47 2dixA4 ILE 36 HB -0.13 -0.12 0.13 -0.04 1.89 1.73 2dixA4 ILE 36 HG12 -0.19 0.01 -0.35 -0.04 1.49 0.91 2dixA4 ILE 36 HG13 -0.23 0.05 -0.03 -0.04 1.21 0.96 2dixA4 ILE 36 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 2dixA4 ILE 36 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.69 2dixA4 HIS 37 H 0.09 0.16 0.11 -0.55 8.41 8.22 2dixA4 HIS 37 HA 0.02 0.08 0.35 -0.75 4.63 4.32 2dixA4 HIS 37 HB2 0.01 0.04 0.04 -0.04 3.26 3.31 2dixA4 HIS 37 HB3 0.01 0.03 0.15 -0.04 3.20 3.35 2dixA4 HIS 37 HD2 0.01 0.03 0.10 -0.04 6.97 7.07 2dixA4 HIS 37 HE1 0.01 0.03 0.05 -0.04 7.75 7.79 2dixA4 VAL 38 H -1.26 0.05 -0.16 -0.55 8.24 6.32 2dixA4 VAL 38 HA -0.02 0.17 0.89 -0.75 4.13 4.42 2dixA4 VAL 38 HB 0.13 -0.02 0.08 -0.04 2.12 2.26 2dixA4 VAL 38 HG13 -0.25 -0.00 0.15 -0.04 0.97 0.82 2dixA4 VAL 38 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 2dixA4 PRO 39 HA 0.04 0.02 0.47 -0.51 4.44 4.46 2dixA4 PRO 39 HB2 0.40 -0.03 0.07 -0.04 2.28 2.67 2dixA4 PRO 39 HB3 0.15 0.00 0.20 -0.04 2.02 2.32 2dixA4 PRO 39 HG2 0.11 -0.13 -0.02 -0.04 2.03 1.95 2dixA4 PRO 39 HG3 0.18 0.08 0.06 -0.04 2.03 2.30 2dixA4 PRO 39 HD2 0.00 -0.04 0.32 -0.04 3.68 3.93 2dixA4 PRO 39 HD3 0.03 0.50 0.17 -0.04 3.65 4.31 2dixA4 THR 40 H 0.13 0.42 0.19 -0.55 8.28 8.48 2dixA4 THR 40 HA 0.17 0.06 0.60 -0.75 4.39 4.47 2dixA4 THR 40 HB 0.06 -0.10 -0.13 -0.04 4.32 4.11 2dixA4 THR 40 HG23 0.03 0.07 -0.16 -0.04 1.22 1.12 2dixA4 PHE 41 H 0.36 0.46 -0.18 -0.55 8.34 8.42 2dixA4 PHE 41 HA -0.06 0.38 1.09 -0.75 4.62 5.27 2dixA4 PHE 41 HB2 0.18 -0.17 0.20 -0.04 3.15 3.32 2dixA4 PHE 41 HB3 -0.15 0.04 -0.05 -0.04 3.06 2.85 2dixA4 PHE 41 HD2 -0.04 -0.09 -0.34 -0.04 7.28 6.76 2dixA4 PHE 41 HE2 0.00 0.04 -0.09 -0.04 7.38 7.29 2dixA4 PHE 41 HZ 0.01 0.06 -0.07 -0.04 7.32 7.27 2dixA4 THR 42 H -0.10 0.48 0.25 -0.55 8.28 8.37 2dixA4 THR 42 HA 0.10 0.27 0.70 -0.75 4.39 4.70 2dixA4 THR 42 HB -0.06 -0.24 0.30 -0.04 4.32 4.28 2dixA4 THR 42 HG23 0.01 0.04 -0.19 -0.04 1.22 1.04 2dixA4 PHE 43 H 0.30 0.45 0.22 -0.55 8.34 8.77 2dixA4 PHE 43 HA 0.08 0.35 0.68 -0.75 4.62 4.97 2dixA4 PHE 43 HB2 0.13 0.05 0.02 -0.04 3.15 3.31 2dixA4 PHE 43 HB3 0.17 0.04 -0.13 -0.04 3.06 3.10 2dixA4 PHE 43 HD2 0.18 0.06 -0.31 -0.04 7.28 7.16 2dixA4 PHE 43 HE2 0.12 -0.02 -0.15 -0.04 7.38 7.29 2dixA4 PHE 43 HZ 0.09 -0.00 -0.07 -0.04 7.32 7.29 2dixA4 ARG 44 H 0.13 0.41 0.32 -0.55 8.46 8.78 2dixA4 ARG 44 HA 0.03 0.21 1.17 -0.75 4.34 4.99 2dixA4 ARG 44 HB2 0.01 -0.04 -0.01 -0.04 1.90 1.82 2dixA4 ARG 44 HB3 0.01 -0.06 0.13 -0.04 1.80 1.83 2dixA4 ARG 44 HG2 -0.01 0.14 -0.18 -0.04 1.67 1.58 2dixA4 ARG 44 HG3 0.00 -0.04 -0.09 -0.04 1.67 1.50 2dixA4 ARG 44 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.05 2dixA4 ARG 44 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.02 2dixA4 VAL 45 H -0.04 0.60 0.24 -0.55 8.24 8.50 2dixA4 VAL 45 HA -0.34 0.51 0.92 -0.75 4.13 4.47 2dixA4 VAL 45 HB -0.22 -0.07 -0.13 -0.04 2.12 1.65 2dixA4 VAL 45 HG13 -0.05 0.01 0.06 -0.04 0.97 0.94 2dixA4 VAL 45 HG23 -0.40 0.02 -0.17 -0.04 0.95 0.35 2dixA4 THR 46 H -0.13 0.27 0.21 -0.55 8.28 8.08 2dixA4 THR 46 HA -0.03 0.30 1.09 -0.75 4.39 4.99 2dixA4 THR 46 HB -0.03 -0.06 0.15 -0.04 4.32 4.35 2dixA4 THR 46 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.93 2dixA4 VAL 47 H -0.01 0.82 0.15 -0.55 8.24 8.65 2dixA4 VAL 47 HA 0.00 0.18 0.86 -0.75 4.13 4.42 2dixA4 VAL 47 HB 0.04 -0.04 0.12 -0.04 2.12 2.21 2dixA4 VAL 47 HG13 0.09 0.01 -0.13 -0.04 0.97 0.89 2dixA4 VAL 47 HG23 0.03 0.01 -0.21 -0.04 0.95 0.73 2dixA4 GLY 48 H -0.00 0.22 -0.01 -0.55 8.43 8.09 2dixA4 GLY 48 HA2 -0.00 0.07 0.36 -0.51 4.01 3.93 2dixA4 GLY 48 HA3 0.01 0.03 0.42 -0.51 4.01 3.96 2dixA4 ASP 49 H 0.01 0.17 0.44 -0.55 8.40 8.48 2dixA4 ASP 49 HA 0.00 0.20 0.86 -0.75 4.63 4.94 2dixA4 ASP 49 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 2dixA4 ASP 49 HB3 0.00 -0.01 0.09 -0.04 2.70 2.75 2dixA4 ILE 50 H 0.01 0.33 0.26 -0.55 8.25 8.30 2dixA4 ILE 50 HA 0.00 0.09 0.66 -0.75 4.18 4.18 2dixA4 ILE 50 HB 0.02 0.02 0.18 -0.04 1.89 2.07 2dixA4 ILE 50 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 2dixA4 ILE 50 HG13 0.02 -0.09 0.06 -0.04 1.21 1.16 2dixA4 ILE 50 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 2dixA4 ILE 50 HD13 0.02 0.02 -0.04 -0.04 0.88 0.84 2dixA4 THR 51 H -0.00 0.20 0.16 -0.55 8.28 8.09 2dixA4 THR 51 HA -0.02 0.35 1.10 -0.75 4.39 5.07 2dixA4 THR 51 HB -0.00 -0.01 0.08 -0.04 4.32 4.34 2dixA4 THR 51 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.96 2dixA4 CYS 52 H -0.02 0.74 0.34 -0.55 8.50 9.01 2dixA4 CYS 52 HA 0.00 0.20 0.96 -0.75 4.58 5.00 2dixA4 CYS 52 HB2 -0.01 0.02 0.07 -0.04 2.97 3.01 2dixA4 CYS 52 HB3 0.01 -0.03 0.16 -0.04 2.97 3.07 2dixA4 THR 53 H 0.02 0.24 0.24 -0.55 8.28 8.23 2dixA4 THR 53 HA 0.05 0.26 1.01 -0.75 4.39 4.95 2dixA4 THR 53 HB 0.04 0.04 -0.03 -0.04 4.32 4.32 2dixA4 THR 53 HG23 0.01 0.07 -0.33 -0.04 1.22 0.93 2dixA4 GLY 54 H 0.13 0.70 0.28 -0.55 8.43 8.98 2dixA4 GLY 54 HA2 0.08 0.20 1.00 -0.51 4.01 4.77 2dixA4 GLY 54 HA3 0.12 0.07 0.41 -0.51 4.01 4.10 2dixA4 GLU 55 H 0.06 0.26 0.08 -0.55 8.60 8.46 2dixA4 GLU 55 HA 0.09 0.17 0.88 -0.75 4.29 4.68 2dixA4 GLU 55 HB2 0.04 -0.02 -0.03 -0.04 2.09 2.03 2dixA4 GLU 55 HB3 0.04 0.06 0.05 -0.04 1.99 2.09 2dixA4 GLU 55 HG2 0.03 0.06 -0.30 -0.04 2.34 2.10 2dixA4 GLU 55 HG3 0.03 -0.07 -0.06 -0.04 2.34 2.21 2dixA4 GLY 56 H 0.08 0.16 0.01 -0.55 8.43 8.13 2dixA4 GLY 56 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 2dixA4 GLY 56 HA3 0.05 0.19 0.72 -0.51 4.01 4.46 2dixA4 THR 57 H 0.10 0.18 0.05 -0.55 8.28 8.06 2dixA4 THR 57 HA 0.07 0.43 0.97 -0.75 4.39 5.11 2dixA4 THR 57 HB 0.06 -0.29 0.15 -0.04 4.32 4.20 2dixA4 THR 57 HG23 0.03 0.06 0.17 -0.04 1.22 1.44 2dixA4 SER 58 H 0.05 0.20 0.21 -0.55 8.46 8.37 2dixA4 SER 58 HA 0.14 0.12 0.65 -0.75 4.49 4.64 2dixA4 SER 58 HB2 -0.09 -0.06 0.10 -0.04 3.95 3.86 2dixA4 SER 58 HB3 -0.42 0.00 0.15 -0.04 3.93 3.61 2dixA4 LYS 59 H -0.17 0.23 0.12 -0.55 8.42 8.05 2dixA4 LYS 59 HA -0.07 0.05 0.26 -0.75 4.32 3.81 2dixA4 LYS 59 HB2 -0.11 -0.00 0.04 -0.04 1.87 1.76 2dixA4 LYS 59 HB3 -0.12 0.08 0.02 -0.04 1.79 1.72 2dixA4 LYS 59 HG2 0.03 0.08 0.02 -0.04 1.46 1.55 2dixA4 LYS 59 HG3 0.30 0.00 0.04 -0.04 1.46 1.76 2dixA4 LYS 59 HD2 -0.51 -0.08 0.09 -0.04 1.69 1.14 2dixA4 LYS 59 HD3 -0.27 0.00 0.06 -0.04 1.68 1.43 2dixA4 LYS 59 HE2 -0.26 0.03 0.00 -0.04 2.99 2.72 2dixA4 LYS 59 HE3 -0.01 0.04 0.00 -0.04 2.99 2.99 2dixA4 LYS 60 H -0.05 -0.09 -0.86 -0.55 8.42 6.87 2dixA4 LYS 60 HA -0.04 0.09 0.34 -0.75 4.32 3.95 2dixA4 LYS 60 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.85 2dixA4 LYS 60 HB3 -0.01 -0.14 0.14 -0.04 1.79 1.74 2dixA4 LYS 60 HG2 -0.01 0.02 0.01 -0.04 1.46 1.43 2dixA4 LYS 60 HG3 -0.03 0.04 -0.05 -0.04 1.46 1.38 2dixA4 LYS 60 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.62 2dixA4 LYS 60 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2dixA4 LYS 60 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 2dixA4 LYS 60 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2dixA4 LEU 61 H 0.02 0.06 0.03 -0.55 8.37 7.93 2dixA4 LEU 61 HA 0.02 0.18 0.77 -0.75 4.35 4.57 2dixA4 LEU 61 HB2 0.00 0.07 0.03 -0.04 1.64 1.70 2dixA4 LEU 61 HB3 0.03 -0.07 0.13 -0.04 1.64 1.69 2dixA4 LEU 61 HG 0.06 -0.02 -0.33 -0.04 1.64 1.31 2dixA4 LEU 61 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.78 2dixA4 LEU 61 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 2dixA4 ALA 62 H 0.08 0.09 -0.13 -0.55 8.40 7.90 2dixA4 ALA 62 HA 0.13 -0.01 0.21 -0.75 4.34 3.91 2dixA4 ALA 62 HB3 0.30 0.01 -0.05 -0.04 1.41 1.62 2dixA4 LYS 63 H -0.02 0.19 -0.67 -0.55 8.42 7.37 2dixA4 LYS 63 HA -0.17 0.00 0.37 -0.75 4.32 3.76 2dixA4 LYS 63 HB2 -0.32 0.03 0.13 -0.04 1.87 1.66 2dixA4 LYS 63 HB3 -0.14 0.06 0.06 -0.04 1.79 1.73 2dixA4 LYS 63 HG2 -0.37 0.02 -0.03 -0.04 1.46 1.03 2dixA4 LYS 63 HG3 -0.39 -0.05 -0.05 -0.04 1.46 0.94 2dixA4 LYS 63 HD2 -1.34 -0.05 -0.06 -0.04 1.69 0.19 2dixA4 LYS 63 HD3 -0.78 -0.03 -0.01 -0.04 1.68 0.82 2dixA4 LYS 63 HE2 -0.97 0.02 -0.05 -0.04 2.99 1.94 2dixA4 LYS 63 HE3 -0.49 0.01 -0.05 -0.04 2.99 2.42 2dixA4 HIS 64 H 0.08 0.29 -0.09 -0.55 8.41 8.14 2dixA4 HIS 64 HA -0.02 -0.07 0.33 -0.75 4.63 4.12 2dixA4 HIS 64 HB2 -0.02 0.15 0.26 -0.04 3.26 3.61 2dixA4 HIS 64 HB3 0.00 -0.00 0.09 -0.04 3.20 3.25 2dixA4 HIS 64 HD2 0.00 0.02 -0.07 -0.04 6.97 6.88 2dixA4 HIS 64 HE1 -0.01 -0.02 0.08 -0.04 7.75 7.75 2dixA4 ARG 65 H 0.13 0.57 -0.33 -0.55 8.46 8.28 2dixA4 ARG 65 HA 0.08 0.01 0.40 -0.75 4.34 4.07 2dixA4 ARG 65 HB2 0.09 0.08 -0.02 -0.04 1.90 2.01 2dixA4 ARG 65 HB3 0.07 0.01 -0.06 -0.04 1.80 1.78 2dixA4 ARG 65 HG2 0.07 0.01 -0.00 -0.04 1.67 1.70 2dixA4 ARG 65 HG3 0.09 -0.03 -0.07 -0.04 1.67 1.62 2dixA4 ARG 65 HD2 0.06 -0.08 -0.15 -0.04 3.22 3.02 2dixA4 ARG 65 HD3 0.06 0.03 -0.05 -0.04 3.22 3.22 2dixA4 ALA 66 H 0.10 0.62 -0.05 -0.55 8.40 8.52 2dixA4 ALA 66 HA 0.07 -0.06 0.19 -0.75 4.34 3.79 2dixA4 ALA 66 HB3 0.18 0.03 0.05 -0.04 1.41 1.63 2dixA4 ALA 67 H 0.13 0.59 -0.19 -0.55 8.40 8.38 2dixA4 ALA 67 HA 0.13 0.01 0.40 -0.75 4.34 4.12 2dixA4 ALA 67 HB3 0.09 0.01 -0.04 -0.04 1.41 1.43 2dixA4 GLU 68 H -0.02 0.55 -0.13 -0.55 8.60 8.45 2dixA4 GLU 68 HA -0.03 -0.07 0.41 -0.75 4.29 3.84 2dixA4 GLU 68 HB2 0.02 0.11 0.29 -0.04 2.09 2.47 2dixA4 GLU 68 HB3 0.02 -0.04 0.01 -0.04 1.99 1.93 2dixA4 GLU 68 HG2 -0.02 -0.05 0.08 -0.04 2.34 2.30 2dixA4 GLU 68 HG3 -0.16 0.06 0.11 -0.04 2.34 2.30 2dixA4 ALA 69 H 0.02 0.68 -0.14 -0.55 8.40 8.42 2dixA4 ALA 69 HA 0.01 -0.02 0.33 -0.75 4.34 3.90 2dixA4 ALA 69 HB3 0.02 0.05 0.06 -0.04 1.41 1.49 2dixA4 ALA 70 H 0.01 0.34 -0.12 -0.55 8.40 8.08 2dixA4 ALA 70 HA 0.00 -0.03 0.30 -0.75 4.34 3.86 2dixA4 ALA 70 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2dixA4 ILE 71 H 0.00 0.55 -0.18 -0.55 8.25 8.08 2dixA4 ILE 71 HA -0.06 -0.01 0.39 -0.75 4.18 3.75 2dixA4 ILE 71 HB -0.02 0.12 0.28 -0.04 1.89 2.22 2dixA4 ILE 71 HG12 -0.01 -0.08 0.06 -0.04 1.49 1.41 2dixA4 ILE 71 HG13 0.01 0.37 0.11 -0.04 1.21 1.65 2dixA4 ILE 71 HG23 -0.05 -0.03 -0.09 -0.04 0.93 0.71 2dixA4 ILE 71 HD13 -0.03 -0.10 0.05 -0.04 0.88 0.77 2dixA4 ASN 72 H -0.02 0.56 0.13 -0.55 8.53 8.65 2dixA4 ASN 72 HA -0.02 -0.04 0.37 -0.75 4.76 4.31 2dixA4 ASN 72 HB2 -0.00 0.18 0.15 -0.04 2.88 3.17 2dixA4 ASN 72 HB3 -0.01 -0.04 -0.00 -0.04 2.79 2.70 2dixA4 ASN 72 HD21 0.01 0.02 -0.08 -0.04 7.03 6.93 2dixA4 ASN 72 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.65 2dixA4 ILE 73 H -0.01 0.48 -0.64 -0.55 8.25 7.53 2dixA4 ILE 73 HA -0.01 -0.04 0.60 -0.75 4.18 3.97 2dixA4 ILE 73 HB -0.00 0.22 0.17 -0.04 1.89 2.23 2dixA4 ILE 73 HG12 -0.00 -0.06 -0.00 -0.04 1.49 1.39 2dixA4 ILE 73 HG13 -0.00 0.03 -0.02 -0.04 1.21 1.17 2dixA4 ILE 73 HG23 -0.00 -0.04 -0.07 -0.04 0.93 0.78 2dixA4 ILE 73 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.61 2dixA4 LEU 74 H -0.03 0.76 0.32 -0.55 8.37 8.87 2dixA4 LEU 74 HA -0.03 -0.11 0.38 -0.75 4.35 3.83 2dixA4 LEU 74 HB2 -0.13 0.07 0.24 -0.04 1.64 1.79 2dixA4 LEU 74 HB3 -0.30 -0.01 -0.04 -0.04 1.64 1.25 2dixA4 LEU 74 HG 0.05 0.01 0.01 -0.04 1.64 1.66 2dixA4 LEU 74 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 2dixA4 LEU 74 HD23 -0.00 -0.03 -0.11 -0.04 0.89 0.71 2dixA4 LYS 75 H -0.06 0.44 -0.51 -0.55 8.42 7.73 2dixA4 LYS 75 HA -0.07 0.10 0.50 -0.75 4.32 4.10 2dixA4 LYS 75 HB2 -0.04 0.02 0.12 -0.04 1.87 1.94 2dixA4 LYS 75 HB3 -0.04 -0.02 -0.00 -0.04 1.79 1.68 2dixA4 LYS 75 HG2 -0.08 -0.02 -0.08 -0.04 1.46 1.24 2dixA4 LYS 75 HG3 -0.09 0.09 -0.14 -0.04 1.46 1.28 2dixA4 LYS 75 HD2 -0.05 -0.10 -0.23 -0.04 1.69 1.28 2dixA4 LYS 75 HD3 -0.03 0.05 -0.02 -0.04 1.68 1.63 2dixA4 LYS 75 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 2dixA4 LYS 75 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2dixA4 ALA 76 H -0.03 0.38 0.11 -0.55 8.40 8.32 2dixA4 ALA 76 HA -0.01 0.03 0.43 -0.75 4.34 4.03 2dixA4 ALA 76 HB3 -0.01 0.03 0.15 -0.04 1.41 1.55 2dixA4 ASN 77 H -0.01 0.39 0.13 -0.55 8.53 8.49 2dixA4 ASN 77 HA -0.00 -0.02 0.35 -0.75 4.76 4.34 2dixA4 ASN 77 HB2 -0.00 -0.08 0.13 -0.04 2.88 2.88 2dixA4 ASN 77 HB3 -0.00 -0.04 -0.10 -0.04 2.79 2.61 2dixA4 ASN 77 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 2dixA4 ASN 77 HD22 0.00 0.12 0.01 -0.04 7.74 7.84 2dixA4 ALA 78 H -0.02 0.08 -1.06 -0.55 8.40 6.85 2dixA4 ALA 78 HA -0.02 0.20 0.32 -0.75 4.34 4.08 2dixA4 ALA 78 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.37 2dixA4 SER 79 H 0.00 -0.00 -0.21 -0.55 8.46 7.71 2dixA4 SER 79 HA 0.03 -0.08 0.26 -0.75 4.49 3.95 2dixA4 SER 79 HB2 0.05 -0.07 0.05 -0.04 3.95 3.94 2dixA4 SER 79 HB3 0.10 0.01 0.05 -0.04 3.93 4.05 2dixA4 GLY 80 H 0.03 -0.07 0.15 -0.55 8.43 8.00 2dixA4 GLY 80 HA2 0.02 -0.08 0.37 -0.51 4.01 3.81 2dixA4 GLY 80 HA3 0.04 0.03 0.35 -0.51 4.01 3.92 2dixA4 PRO 81 HA 0.02 0.04 0.45 -0.51 4.44 4.44 2dixA4 PRO 81 HB2 0.01 -0.03 -0.06 -0.04 2.28 2.16 2dixA4 PRO 81 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2dixA4 PRO 81 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 2dixA4 PRO 81 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2dixA4 PRO 81 HD2 0.02 0.11 0.23 -0.04 3.68 4.01 2dixA4 PRO 81 HD3 0.01 0.06 0.19 -0.04 3.65 3.88 2dixA4 SER 82 H 0.01 0.11 0.11 -0.55 8.46 8.15 2dixA4 SER 82 HA 0.03 0.21 0.86 -0.75 4.49 4.84 2dixA4 SER 82 HB2 0.01 0.20 0.04 -0.04 3.95 4.15 2dixA4 SER 82 HB3 0.01 -0.09 0.18 -0.04 3.93 3.98 2dixA4 SER 83 H 0.02 0.27 -0.03 -0.55 8.46 8.18 2dixA4 SER 83 HA 0.01 -0.04 0.34 -0.75 4.49 4.05 2dixA4 SER 83 HB2 0.01 -0.03 0.03 -0.04 3.95 3.93 2dixA4 SER 83 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 2dixA4 GLY 84 H 0.01 0.13 0.23 -0.55 8.43 8.25 2dixA4 GLY 84 HA2 0.00 0.16 0.37 -0.51 4.01 4.03 2dixA4 GLY 84 HA3 0.00 0.03 0.23 -0.51 4.01 3.76