============================================================================= 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 -12.279 7.802 -17.711 -99.200 -91.000 TYR 17 0.840 -13.137 16.803 -12.828 -99.200 -91.000 TYR 27 0.840 -5.814 6.190 -13.852 -99.200 -91.000 HIS 37 0.900 0.189 -12.090 -1.978 -99.200 -91.000 PHE 41 1.000 2.043 -4.276 -11.872 -99.200 -91.000 PHE 43 1.000 -1.720 1.415 -13.099 -99.200 -91.000 HIS 64 0.900 -10.534 2.551 -4.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dixA3 GLY 1 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 2dixA3 GLY 1 HA3 0.00 -0.05 0.15 -0.51 4.01 3.60 2dixA3 SER 2 H 0.00 0.15 0.02 -0.55 8.46 8.09 2dixA3 SER 2 HA 0.00 0.07 0.67 -0.75 4.49 4.47 2dixA3 SER 2 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 2dixA3 SER 2 HB3 0.00 0.03 0.15 -0.04 3.93 4.07 2dixA3 SER 3 H 0.00 0.22 0.12 -0.55 8.46 8.26 2dixA3 SER 3 HA 0.00 0.15 0.57 -0.75 4.49 4.46 2dixA3 SER 3 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2dixA3 SER 3 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 2dixA3 GLY 4 H 0.00 0.11 -0.02 -0.55 8.43 7.97 2dixA3 GLY 4 HA2 0.00 0.06 0.51 -0.51 4.01 4.08 2dixA3 GLY 4 HA3 0.00 0.08 0.24 -0.51 4.01 3.82 2dixA3 SER 5 H 0.00 0.12 0.05 -0.55 8.46 8.09 2dixA3 SER 5 HA 0.01 0.20 0.78 -0.75 4.49 4.72 2dixA3 SER 5 HB2 0.00 0.02 0.00 -0.04 3.95 3.94 2dixA3 SER 5 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 2dixA3 SER 6 H 0.00 0.02 0.08 -0.55 8.46 8.02 2dixA3 SER 6 HA 0.01 0.11 0.67 -0.75 4.49 4.52 2dixA3 SER 6 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 2dixA3 SER 6 HB3 0.00 0.01 0.16 -0.04 3.93 4.07 2dixA3 GLY 7 H 0.01 0.21 0.14 -0.55 8.43 8.24 2dixA3 GLY 7 HA2 0.01 0.20 0.78 -0.51 4.01 4.49 2dixA3 GLY 7 HA3 0.01 0.06 0.22 -0.51 4.01 3.79 2dixA3 LYS 8 H 0.01 0.15 0.10 -0.55 8.42 8.12 2dixA3 LYS 8 HA 0.01 0.06 0.60 -0.75 4.32 4.24 2dixA3 LYS 8 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 2dixA3 LYS 8 HB3 0.01 0.02 -0.03 -0.04 1.79 1.74 2dixA3 LYS 8 HG2 0.01 0.00 -0.02 -0.04 1.46 1.42 2dixA3 LYS 8 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 2dixA3 LYS 8 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2dixA3 LYS 8 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2dixA3 LYS 8 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2dixA3 LYS 8 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2dixA3 THR 9 H 0.02 0.10 0.19 -0.55 8.28 8.04 2dixA3 THR 9 HA 0.05 0.22 0.46 -0.75 4.39 4.35 2dixA3 THR 9 HB 0.10 0.09 0.18 -0.04 4.32 4.65 2dixA3 THR 9 HG23 0.04 0.05 0.12 -0.04 1.22 1.39 2dixA3 PRO 10 HA -0.07 0.14 0.41 -0.51 4.44 4.41 2dixA3 PRO 10 HB2 -0.20 0.05 -0.05 -0.04 2.28 2.04 2dixA3 PRO 10 HB3 -0.13 0.09 0.12 -0.04 2.02 2.06 2dixA3 PRO 10 HG2 -1.18 0.01 0.09 -0.04 2.03 0.91 2dixA3 PRO 10 HG3 -0.68 0.09 0.10 -0.04 2.03 1.50 2dixA3 PRO 10 HD2 -0.17 0.05 0.26 -0.04 3.68 3.78 2dixA3 PRO 10 HD3 -0.01 0.25 0.22 -0.04 3.65 4.06 2dixA3 ILE 11 H -0.14 0.05 -0.38 -0.55 8.25 7.24 2dixA3 ILE 11 HA -0.04 0.20 0.68 -0.75 4.18 4.26 2dixA3 ILE 11 HB -0.08 -0.02 0.01 -0.04 1.89 1.77 2dixA3 ILE 11 HG12 -0.25 -0.08 -0.05 -0.04 1.49 1.06 2dixA3 ILE 11 HG13 -0.07 0.05 -0.04 -0.04 1.21 1.11 2dixA3 ILE 11 HG23 -0.19 0.02 -0.05 -0.04 0.93 0.67 2dixA3 ILE 11 HD13 -0.14 0.03 -0.21 -0.04 0.88 0.52 2dixA3 GLN 12 H -0.02 0.04 -0.17 -0.55 8.47 7.77 2dixA3 GLN 12 HA 0.04 0.15 0.57 -0.75 4.36 4.36 2dixA3 GLN 12 HB2 0.01 -0.05 0.11 -0.04 2.15 2.18 2dixA3 GLN 12 HB3 0.02 0.07 0.02 -0.04 2.02 2.09 2dixA3 GLN 12 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.30 2dixA3 GLN 12 HG3 0.01 0.05 0.03 -0.04 2.39 2.43 2dixA3 GLN 12 HE21 -0.05 -0.09 -0.17 -0.04 6.97 6.62 2dixA3 GLN 12 HE22 -0.06 0.06 -0.09 -0.04 7.69 7.56 2dixA3 VAL 13 H 0.01 0.25 -0.23 -0.55 8.24 7.72 2dixA3 VAL 13 HA 0.04 0.13 0.47 -0.75 4.13 4.01 2dixA3 VAL 13 HB -0.00 -0.06 0.06 -0.04 2.12 2.08 2dixA3 VAL 13 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.78 2dixA3 VAL 13 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 2dixA3 LEU 14 H 0.04 0.21 -0.15 -0.55 8.37 7.93 2dixA3 LEU 14 HA 0.14 0.06 0.33 -0.75 4.35 4.12 2dixA3 LEU 14 HB2 0.06 0.23 0.22 -0.04 1.64 2.11 2dixA3 LEU 14 HB3 0.15 -0.06 0.13 -0.04 1.64 1.81 2dixA3 LEU 14 HG 0.07 -0.06 0.10 -0.04 1.64 1.70 2dixA3 LEU 14 HD13 0.09 0.04 0.09 -0.04 0.93 1.11 2dixA3 LEU 14 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.96 2dixA3 HIS 15 H 0.19 0.21 -0.25 -0.55 8.41 8.02 2dixA3 HIS 15 HA 0.07 0.06 0.39 -0.75 4.63 4.40 2dixA3 HIS 15 HB2 0.04 0.05 0.14 -0.04 3.26 3.45 2dixA3 HIS 15 HB3 0.01 -0.05 0.13 -0.04 3.20 3.26 2dixA3 HIS 15 HD2 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2dixA3 HIS 15 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.66 2dixA3 GLU 16 H 0.14 0.21 -0.17 -0.55 8.60 8.24 2dixA3 GLU 16 HA -0.07 -0.04 0.32 -0.75 4.29 3.74 2dixA3 GLU 16 HB2 0.06 0.19 0.20 -0.04 2.09 2.51 2dixA3 GLU 16 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 2dixA3 GLU 16 HG2 0.05 -0.09 0.09 -0.04 2.34 2.36 2dixA3 GLU 16 HG3 0.09 -0.00 0.19 -0.04 2.34 2.58 2dixA3 TYR 17 H 0.14 0.49 -0.67 -0.55 8.29 7.71 2dixA3 TYR 17 HA -0.03 -0.04 0.49 -0.75 4.56 4.22 2dixA3 TYR 17 HB2 -0.01 -0.10 0.04 -0.04 3.06 2.96 2dixA3 TYR 17 HB3 -0.01 0.22 0.20 -0.04 2.98 3.35 2dixA3 TYR 17 HD2 -0.01 -0.00 0.02 -0.04 7.15 7.11 2dixA3 TYR 17 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2dixA3 GLY 18 H -0.03 0.68 0.23 -0.55 8.43 8.77 2dixA3 GLY 18 HA2 -0.45 -0.04 0.41 -0.51 4.01 3.42 2dixA3 GLY 18 HA3 -0.18 -0.02 0.46 -0.51 4.01 3.77 2dixA3 MET 19 H -0.23 0.34 -0.65 -0.55 8.47 7.39 2dixA3 MET 19 HA -0.14 -0.05 0.23 -0.75 4.52 3.80 2dixA3 MET 19 HB2 -0.11 0.19 0.12 -0.04 2.15 2.31 2dixA3 MET 19 HB3 -0.09 -0.07 -0.01 -0.04 2.03 1.82 2dixA3 MET 19 HG2 -0.16 -0.07 -0.05 -0.04 2.63 2.30 2dixA3 MET 19 HG3 -0.29 0.07 -0.09 -0.04 2.56 2.21 2dixA3 MET 19 HE3 -0.14 -0.03 -0.07 -0.04 2.10 1.81 2dixA3 LYS 20 H -0.17 0.40 -0.01 -0.55 8.42 8.09 2dixA3 LYS 20 HA -0.07 -0.03 0.42 -0.75 4.32 3.89 2dixA3 LYS 20 HB2 -0.12 0.22 0.23 -0.04 1.87 2.16 2dixA3 LYS 20 HB3 -0.04 -0.02 -0.00 -0.04 1.79 1.69 2dixA3 LYS 20 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 2dixA3 LYS 20 HG3 -0.02 -0.05 0.09 -0.04 1.46 1.44 2dixA3 LYS 20 HD2 0.00 -0.07 0.04 -0.04 1.69 1.62 2dixA3 LYS 20 HD3 -0.04 0.06 0.16 -0.04 1.68 1.82 2dixA3 LYS 20 HE2 0.07 0.04 -0.05 -0.04 2.99 3.01 2dixA3 LYS 20 HE3 0.15 0.04 0.12 -0.04 2.99 3.26 2dixA3 THR 21 H -0.40 0.35 -0.26 -0.55 8.28 7.43 2dixA3 THR 21 HA -0.11 0.09 0.55 -0.75 4.39 4.17 2dixA3 THR 21 HB -0.12 -0.05 0.16 -0.04 4.32 4.27 2dixA3 THR 21 HG23 -0.19 0.01 -0.04 -0.04 1.22 0.97 2dixA3 LYS 22 H -0.12 0.45 -0.93 -0.55 8.42 7.26 2dixA3 LYS 22 HA -0.08 0.03 0.31 -0.75 4.32 3.82 2dixA3 LYS 22 HB2 -0.05 0.05 -0.13 -0.04 1.87 1.71 2dixA3 LYS 22 HB3 -0.04 -0.10 0.20 -0.04 1.79 1.80 2dixA3 LYS 22 HG2 -0.05 0.15 -0.02 -0.04 1.46 1.50 2dixA3 LYS 22 HG3 -0.03 -0.08 0.00 -0.04 1.46 1.30 2dixA3 LYS 22 HD2 -0.04 -0.09 0.07 -0.04 1.69 1.60 2dixA3 LYS 22 HD3 -0.05 0.18 0.11 -0.04 1.68 1.88 2dixA3 LYS 22 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.92 2dixA3 LYS 22 HE3 -0.03 0.03 0.05 -0.04 2.99 3.00 2dixA3 ASN 23 H -0.15 0.58 -0.81 -0.55 8.53 7.61 2dixA3 ASN 23 HA -0.05 0.04 0.85 -0.75 4.76 4.85 2dixA3 ASN 23 HB2 -0.10 -0.04 0.07 -0.04 2.88 2.77 2dixA3 ASN 23 HB3 -0.04 -0.18 0.03 -0.04 2.79 2.56 2dixA3 ASN 23 HD21 -0.05 -0.14 0.01 -0.04 7.03 6.81 2dixA3 ASN 23 HD22 -0.03 -0.09 -0.01 -0.04 7.74 7.57 2dixA3 ILE 24 H -0.03 0.14 0.03 -0.55 8.25 7.84 2dixA3 ILE 24 HA -0.06 0.15 0.67 -0.75 4.18 4.19 2dixA3 ILE 24 HB 0.04 -0.03 -0.00 -0.04 1.89 1.85 2dixA3 ILE 24 HG12 -0.05 0.01 -0.17 -0.04 1.49 1.24 2dixA3 ILE 24 HG13 -0.01 -0.02 -0.10 -0.04 1.21 1.03 2dixA3 ILE 24 HG23 0.17 0.02 -0.15 -0.04 0.93 0.93 2dixA3 ILE 24 HD13 -0.21 0.03 -0.37 -0.04 0.88 0.29 2dixA3 PRO 25 HA -0.01 0.16 0.36 -0.51 4.44 4.44 2dixA3 PRO 25 HB2 0.05 0.01 -0.05 -0.04 2.28 2.25 2dixA3 PRO 25 HB3 0.06 0.02 -0.03 -0.04 2.02 2.03 2dixA3 PRO 25 HG2 0.45 -0.01 0.10 -0.04 2.03 2.53 2dixA3 PRO 25 HG3 0.23 -0.04 -0.18 -0.04 2.03 2.00 2dixA3 PRO 25 HD2 0.16 0.05 0.20 -0.04 3.68 4.05 2dixA3 PRO 25 HD3 0.04 0.26 0.23 -0.04 3.65 4.14 2dixA3 VAL 26 H -0.04 0.33 0.33 -0.55 8.24 8.30 2dixA3 VAL 26 HA 0.12 0.08 0.57 -0.75 4.13 4.15 2dixA3 VAL 26 HB 0.05 -0.03 0.06 -0.04 2.12 2.16 2dixA3 VAL 26 HG13 0.03 0.04 0.06 -0.04 0.97 1.05 2dixA3 VAL 26 HG23 -0.03 -0.04 0.05 -0.04 0.95 0.89 2dixA3 TYR 27 H 0.22 0.18 0.15 -0.55 8.29 8.29 2dixA3 TYR 27 HA 0.13 0.31 0.86 -0.75 4.56 5.11 2dixA3 TYR 27 HB2 -0.07 -0.01 0.08 -0.04 3.06 3.02 2dixA3 TYR 27 HB3 -0.20 -0.08 -0.08 -0.04 2.98 2.58 2dixA3 TYR 27 HD2 -0.15 -0.02 -0.17 -0.04 7.15 6.77 2dixA3 TYR 27 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.70 2dixA3 GLU 28 H 0.29 0.26 0.22 -0.55 8.60 8.82 2dixA3 GLU 28 HA 0.23 0.16 0.88 -0.75 4.29 4.81 2dixA3 GLU 28 HB2 0.09 0.02 0.00 -0.04 2.09 2.16 2dixA3 GLU 28 HB3 0.06 0.06 -0.10 -0.04 1.99 1.97 2dixA3 GLU 28 HG2 0.09 0.01 0.06 -0.04 2.34 2.45 2dixA3 GLU 28 HG3 0.11 0.03 -0.25 -0.04 2.34 2.20 2dixA3 CYS 29 H 0.02 0.18 0.10 -0.55 8.50 8.25 2dixA3 CYS 29 HA -0.33 0.31 0.64 -0.75 4.58 4.44 2dixA3 CYS 29 HB2 -0.19 -0.02 -0.15 -0.04 2.97 2.57 2dixA3 CYS 29 HB3 -0.41 -0.04 -0.07 -0.04 2.97 2.41 2dixA3 GLU 30 H -0.11 0.57 0.32 -0.55 8.60 8.83 2dixA3 GLU 30 HA -0.05 0.18 0.72 -0.75 4.29 4.38 2dixA3 GLU 30 HB2 -0.05 -0.09 0.20 -0.04 2.09 2.11 2dixA3 GLU 30 HB3 -0.04 0.01 -0.00 -0.04 1.99 1.92 2dixA3 GLU 30 HG2 -0.01 0.06 -0.09 -0.04 2.34 2.26 2dixA3 GLU 30 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2dixA3 ARG 31 H -0.10 0.04 0.20 -0.55 8.46 8.04 2dixA3 ARG 31 HA -0.12 0.24 0.92 -0.75 4.34 4.63 2dixA3 ARG 31 HB2 -0.07 0.07 -0.01 -0.04 1.90 1.85 2dixA3 ARG 31 HB3 -0.08 -0.09 0.13 -0.04 1.80 1.72 2dixA3 ARG 31 HG2 -0.07 -0.00 -0.07 -0.04 1.67 1.49 2dixA3 ARG 31 HG3 -0.12 -0.02 -0.33 -0.04 1.67 1.16 2dixA3 ARG 31 HD2 -0.07 0.01 -0.08 -0.04 3.22 3.04 2dixA3 ARG 31 HD3 -0.09 0.04 0.03 -0.04 3.22 3.16 2dixA3 SER 32 H -0.20 0.25 0.06 -0.55 8.46 8.03 2dixA3 SER 32 HA -0.66 0.47 1.09 -0.75 4.49 4.63 2dixA3 SER 32 HB2 -0.75 -0.01 0.00 -0.04 3.95 3.15 2dixA3 SER 32 HB3 -0.69 -0.02 -0.12 -0.04 3.93 3.06 2dixA3 ASP 33 H -0.25 0.39 0.14 -0.55 8.40 8.13 2dixA3 ASP 33 HA -0.11 0.19 0.89 -0.75 4.63 4.85 2dixA3 ASP 33 HB2 -0.08 -0.02 0.14 -0.04 2.71 2.71 2dixA3 ASP 33 HB3 -0.06 0.01 -0.03 -0.04 2.70 2.59 2dixA3 VAL 34 H -0.06 0.28 0.09 -0.55 8.24 8.00 2dixA3 VAL 34 HA 0.00 0.09 0.92 -0.75 4.13 4.39 2dixA3 VAL 34 HB 0.03 0.07 -0.01 -0.04 2.12 2.17 2dixA3 VAL 34 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 2dixA3 VAL 34 HG23 -0.01 0.01 0.13 -0.04 0.95 1.04 2dixA3 GLN 35 H -0.00 0.08 0.06 -0.55 8.47 8.06 2dixA3 GLN 35 HA 0.00 0.24 0.92 -0.75 4.36 4.77 2dixA3 GLN 35 HB2 -0.00 -0.03 0.01 -0.04 2.15 2.09 2dixA3 GLN 35 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 2dixA3 GLN 35 HG2 -0.01 0.08 -0.11 -0.04 2.40 2.32 2dixA3 GLN 35 HG3 -0.02 -0.15 -0.50 -0.04 2.39 1.69 2dixA3 GLN 35 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.91 2dixA3 GLN 35 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.61 2dixA3 ILE 36 H -0.00 -0.00 0.07 -0.55 8.25 7.76 2dixA3 ILE 36 HA 0.07 0.26 0.87 -0.75 4.18 4.62 2dixA3 ILE 36 HB 0.17 -0.06 0.14 -0.04 1.89 2.10 2dixA3 ILE 36 HG12 -0.22 -0.21 -0.42 -0.04 1.49 0.60 2dixA3 ILE 36 HG13 -0.05 0.04 0.01 -0.04 1.21 1.16 2dixA3 ILE 36 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 2dixA3 ILE 36 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.74 2dixA3 HIS 37 H 0.28 0.15 0.11 -0.55 8.41 8.41 2dixA3 HIS 37 HA 0.02 0.08 0.33 -0.75 4.63 4.30 2dixA3 HIS 37 HB2 0.01 0.03 0.06 -0.04 3.26 3.33 2dixA3 HIS 37 HB3 0.01 0.03 0.16 -0.04 3.20 3.35 2dixA3 HIS 37 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 2dixA3 HIS 37 HE1 0.01 0.05 0.05 -0.04 7.75 7.82 2dixA3 VAL 38 H -1.26 0.02 -0.24 -0.55 8.24 6.21 2dixA3 VAL 38 HA -0.15 0.17 0.90 -0.75 4.13 4.29 2dixA3 VAL 38 HB -0.38 -0.02 0.07 -0.04 2.12 1.74 2dixA3 VAL 38 HG13 -0.40 -0.01 0.14 -0.04 0.97 0.67 2dixA3 VAL 38 HG23 -0.06 0.01 0.06 -0.04 0.95 0.93 2dixA3 PRO 39 HA 0.01 0.06 0.50 -0.51 4.44 4.51 2dixA3 PRO 39 HB2 0.28 -0.04 -0.02 -0.04 2.28 2.46 2dixA3 PRO 39 HB3 0.11 -0.00 0.13 -0.04 2.02 2.21 2dixA3 PRO 39 HG2 0.29 -0.14 -0.04 -0.04 2.03 2.10 2dixA3 PRO 39 HG3 0.21 0.08 0.04 -0.04 2.03 2.32 2dixA3 PRO 39 HD2 0.00 -0.04 0.31 -0.04 3.68 3.91 2dixA3 PRO 39 HD3 0.02 0.48 0.15 -0.04 3.65 4.26 2dixA3 THR 40 H -0.00 0.42 0.18 -0.55 8.28 8.32 2dixA3 THR 40 HA 0.13 0.06 0.58 -0.75 4.39 4.40 2dixA3 THR 40 HB -0.00 -0.12 -0.11 -0.04 4.32 4.05 2dixA3 THR 40 HG23 0.01 0.09 -0.13 -0.04 1.22 1.14 2dixA3 PHE 41 H 0.25 0.69 -0.05 -0.55 8.34 8.67 2dixA3 PHE 41 HA -0.13 0.35 1.06 -0.75 4.62 5.14 2dixA3 PHE 41 HB2 -0.04 -0.14 0.18 -0.04 3.15 3.11 2dixA3 PHE 41 HB3 -0.43 0.03 -0.07 -0.04 3.06 2.54 2dixA3 PHE 41 HD2 -0.13 -0.06 -0.35 -0.04 7.28 6.70 2dixA3 PHE 41 HE2 -0.03 0.04 -0.11 -0.04 7.38 7.23 2dixA3 PHE 41 HZ -0.02 0.06 -0.08 -0.04 7.32 7.24 2dixA3 THR 42 H -0.13 0.47 0.20 -0.55 8.28 8.27 2dixA3 THR 42 HA 0.03 0.27 0.56 -0.75 4.39 4.49 2dixA3 THR 42 HB -0.06 -0.34 0.32 -0.04 4.32 4.19 2dixA3 THR 42 HG23 0.01 0.03 -0.19 -0.04 1.22 1.03 2dixA3 PHE 43 H 0.20 0.51 0.24 -0.55 8.34 8.74 2dixA3 PHE 43 HA 0.10 0.37 0.72 -0.75 4.62 5.06 2dixA3 PHE 43 HB2 0.14 0.06 0.04 -0.04 3.15 3.35 2dixA3 PHE 43 HB3 0.23 0.04 -0.11 -0.04 3.06 3.18 2dixA3 PHE 43 HD2 0.15 -0.02 -0.29 -0.04 7.28 7.08 2dixA3 PHE 43 HE2 0.05 -0.04 -0.17 -0.04 7.38 7.18 2dixA3 PHE 43 HZ 0.02 0.01 -0.09 -0.04 7.32 7.22 2dixA3 ARG 44 H 0.16 0.54 0.36 -0.55 8.46 8.97 2dixA3 ARG 44 HA 0.04 0.17 1.04 -0.75 4.34 4.83 2dixA3 ARG 44 HB2 0.03 -0.05 0.04 -0.04 1.90 1.88 2dixA3 ARG 44 HB3 0.03 -0.06 0.14 -0.04 1.80 1.88 2dixA3 ARG 44 HG2 -0.01 -0.01 -0.28 -0.04 1.67 1.33 2dixA3 ARG 44 HG3 0.00 0.15 -0.06 -0.04 1.67 1.72 2dixA3 ARG 44 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.07 2dixA3 ARG 44 HD3 -0.00 0.02 -0.13 -0.04 3.22 3.07 2dixA3 VAL 45 H -0.05 0.56 0.26 -0.55 8.24 8.46 2dixA3 VAL 45 HA -0.36 0.53 0.94 -0.75 4.13 4.48 2dixA3 VAL 45 HB -0.24 -0.06 -0.13 -0.04 2.12 1.66 2dixA3 VAL 45 HG13 -0.06 0.00 0.07 -0.04 0.97 0.95 2dixA3 VAL 45 HG23 -0.38 0.02 -0.17 -0.04 0.95 0.38 2dixA3 THR 46 H -0.14 0.30 0.20 -0.55 8.28 8.09 2dixA3 THR 46 HA -0.04 0.27 1.07 -0.75 4.39 4.94 2dixA3 THR 46 HB -0.03 -0.05 0.15 -0.04 4.32 4.35 2dixA3 THR 46 HG23 -0.01 0.02 -0.21 -0.04 1.22 0.98 2dixA3 VAL 47 H -0.01 0.84 0.14 -0.55 8.24 8.65 2dixA3 VAL 47 HA -0.01 0.19 0.84 -0.75 4.13 4.40 2dixA3 VAL 47 HB 0.03 -0.04 0.12 -0.04 2.12 2.19 2dixA3 VAL 47 HG13 0.08 0.01 -0.12 -0.04 0.97 0.90 2dixA3 VAL 47 HG23 0.02 0.00 -0.22 -0.04 0.95 0.71 2dixA3 GLY 48 H -0.01 0.22 -0.03 -0.55 8.43 8.06 2dixA3 GLY 48 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 2dixA3 GLY 48 HA3 0.00 0.04 0.44 -0.51 4.01 3.99 2dixA3 ASP 49 H 0.01 0.17 0.39 -0.55 8.40 8.42 2dixA3 ASP 49 HA 0.00 0.20 0.86 -0.75 4.63 4.94 2dixA3 ASP 49 HB2 0.01 -0.00 0.04 -0.04 2.71 2.71 2dixA3 ASP 49 HB3 0.00 -0.01 0.07 -0.04 2.70 2.73 2dixA3 ILE 50 H 0.01 0.26 0.21 -0.55 8.25 8.19 2dixA3 ILE 50 HA 0.00 0.09 0.65 -0.75 4.18 4.17 2dixA3 ILE 50 HB 0.01 0.02 0.16 -0.04 1.89 2.04 2dixA3 ILE 50 HG12 0.01 0.03 -0.01 -0.04 1.49 1.47 2dixA3 ILE 50 HG13 0.02 -0.09 0.07 -0.04 1.21 1.16 2dixA3 ILE 50 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 2dixA3 ILE 50 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 2dixA3 THR 51 H -0.00 0.21 0.18 -0.55 8.28 8.11 2dixA3 THR 51 HA -0.02 0.34 1.10 -0.75 4.39 5.05 2dixA3 THR 51 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 2dixA3 THR 51 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.92 2dixA3 CYS 52 H -0.03 0.77 0.36 -0.55 8.50 9.06 2dixA3 CYS 52 HA 0.00 0.20 0.93 -0.75 4.58 4.96 2dixA3 CYS 52 HB2 -0.01 0.01 0.09 -0.04 2.97 3.02 2dixA3 CYS 52 HB3 0.01 -0.03 0.18 -0.04 2.97 3.09 2dixA3 THR 53 H 0.02 0.25 0.24 -0.55 8.28 8.24 2dixA3 THR 53 HA 0.05 0.29 0.96 -0.75 4.39 4.94 2dixA3 THR 53 HB 0.04 -0.07 -0.15 -0.04 4.32 4.10 2dixA3 THR 53 HG23 0.01 -0.01 -0.39 -0.04 1.22 0.79 2dixA3 GLY 54 H 0.12 0.64 0.22 -0.55 8.43 8.86 2dixA3 GLY 54 HA2 0.08 0.21 1.00 -0.51 4.01 4.78 2dixA3 GLY 54 HA3 0.13 0.08 0.43 -0.51 4.01 4.14 2dixA3 GLU 55 H 0.05 0.27 0.06 -0.55 8.60 8.44 2dixA3 GLU 55 HA 0.06 0.16 0.83 -0.75 4.29 4.58 2dixA3 GLU 55 HB2 0.01 -0.04 -0.03 -0.04 2.09 2.00 2dixA3 GLU 55 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 2dixA3 GLU 55 HG2 0.00 -0.13 -0.03 -0.04 2.34 2.14 2dixA3 GLU 55 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.26 2dixA3 GLY 56 H 0.05 0.13 0.03 -0.55 8.43 8.09 2dixA3 GLY 56 HA2 0.03 0.05 0.36 -0.51 4.01 3.93 2dixA3 GLY 56 HA3 0.04 0.19 0.71 -0.51 4.01 4.44 2dixA3 THR 57 H 0.08 0.18 0.07 -0.55 8.28 8.07 2dixA3 THR 57 HA 0.06 0.48 0.99 -0.75 4.39 5.16 2dixA3 THR 57 HB 0.06 -0.32 0.15 -0.04 4.32 4.18 2dixA3 THR 57 HG23 0.02 0.06 0.17 -0.04 1.22 1.43 2dixA3 SER 58 H 0.06 0.20 0.19 -0.55 8.46 8.36 2dixA3 SER 58 HA 0.18 0.16 0.60 -0.75 4.49 4.68 2dixA3 SER 58 HB2 -0.40 -0.00 0.12 -0.04 3.95 3.63 2dixA3 SER 58 HB3 0.04 0.18 -0.02 -0.04 3.93 4.08 2dixA3 LYS 59 H -0.23 0.23 0.11 -0.55 8.42 7.98 2dixA3 LYS 59 HA 0.25 0.04 0.26 -0.75 4.32 4.12 2dixA3 LYS 59 HB2 -0.08 0.00 0.02 -0.04 1.87 1.78 2dixA3 LYS 59 HB3 -0.05 0.08 0.02 -0.04 1.79 1.80 2dixA3 LYS 59 HG2 0.25 0.06 0.02 -0.04 1.46 1.74 2dixA3 LYS 59 HG3 -0.05 -0.08 0.09 -0.04 1.46 1.39 2dixA3 LYS 59 HD2 -0.07 0.03 -0.00 -0.04 1.69 1.61 2dixA3 LYS 59 HD3 -0.02 0.05 -0.00 -0.04 1.68 1.67 2dixA3 LYS 59 HE2 -0.55 0.02 0.01 -0.04 2.99 2.42 2dixA3 LYS 59 HE3 -0.35 -0.11 0.04 -0.04 2.99 2.53 2dixA3 LYS 60 H -0.02 -0.09 -0.89 -0.55 8.42 6.86 2dixA3 LYS 60 HA -0.02 0.09 0.34 -0.75 4.32 3.98 2dixA3 LYS 60 HB2 -0.00 -0.12 0.11 -0.04 1.87 1.81 2dixA3 LYS 60 HB3 -0.01 0.07 0.02 -0.04 1.79 1.83 2dixA3 LYS 60 HG2 -0.02 0.06 0.02 -0.04 1.46 1.48 2dixA3 LYS 60 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.36 2dixA3 LYS 60 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2dixA3 LYS 60 HD3 -0.00 0.05 0.01 -0.04 1.68 1.69 2dixA3 LYS 60 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 2dixA3 LYS 60 HE3 -0.01 -0.09 0.06 -0.04 2.99 2.91 2dixA3 LEU 61 H 0.04 0.06 0.04 -0.55 8.37 7.96 2dixA3 LEU 61 HA 0.04 0.18 0.76 -0.75 4.35 4.58 2dixA3 LEU 61 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 2dixA3 LEU 61 HB3 0.04 -0.07 0.13 -0.04 1.64 1.70 2dixA3 LEU 61 HG 0.07 -0.04 -0.26 -0.04 1.64 1.37 2dixA3 LEU 61 HD13 0.08 -0.01 -0.17 -0.04 0.93 0.80 2dixA3 LEU 61 HD23 0.03 0.03 -0.06 -0.04 0.89 0.84 2dixA3 ALA 62 H 0.11 0.09 -0.12 -0.55 8.40 7.93 2dixA3 ALA 62 HA 0.15 -0.02 0.23 -0.75 4.34 3.95 2dixA3 ALA 62 HB3 0.29 0.01 -0.06 -0.04 1.41 1.61 2dixA3 LYS 63 H 0.15 0.19 -0.62 -0.55 8.42 7.58 2dixA3 LYS 63 HA -0.00 0.01 0.36 -0.75 4.32 3.94 2dixA3 LYS 63 HB2 -0.15 0.04 0.13 -0.04 1.87 1.85 2dixA3 LYS 63 HB3 -0.08 0.06 0.05 -0.04 1.79 1.78 2dixA3 LYS 63 HG2 -0.40 0.02 -0.03 -0.04 1.46 1.01 2dixA3 LYS 63 HG3 -0.44 -0.05 -0.04 -0.04 1.46 0.89 2dixA3 LYS 63 HD2 -1.45 -0.05 -0.05 -0.04 1.69 0.10 2dixA3 LYS 63 HD3 -0.83 -0.03 -0.01 -0.04 1.68 0.77 2dixA3 LYS 63 HE2 -1.36 0.02 -0.06 -0.04 2.99 1.56 2dixA3 LYS 63 HE3 -0.95 -0.00 -0.06 -0.04 2.99 1.93 2dixA3 HIS 64 H 0.13 0.28 -0.11 -0.55 8.41 8.17 2dixA3 HIS 64 HA 0.00 -0.07 0.34 -0.75 4.63 4.15 2dixA3 HIS 64 HB2 -0.00 0.14 0.26 -0.04 3.26 3.62 2dixA3 HIS 64 HB3 0.02 0.00 0.09 -0.04 3.20 3.27 2dixA3 HIS 64 HD2 0.01 0.02 -0.06 -0.04 6.97 6.90 2dixA3 HIS 64 HE1 -0.01 -0.04 0.09 -0.04 7.75 7.75 2dixA3 ARG 65 H 0.16 0.55 -0.31 -0.55 8.46 8.30 2dixA3 ARG 65 HA 0.09 0.01 0.41 -0.75 4.34 4.10 2dixA3 ARG 65 HB2 0.11 0.09 0.02 -0.04 1.90 2.08 2dixA3 ARG 65 HB3 0.08 0.00 -0.04 -0.04 1.80 1.80 2dixA3 ARG 65 HG2 0.07 0.01 0.00 -0.04 1.67 1.72 2dixA3 ARG 65 HG3 0.10 -0.03 -0.06 -0.04 1.67 1.63 2dixA3 ARG 65 HD2 0.07 -0.09 -0.16 -0.04 3.22 3.01 2dixA3 ARG 65 HD3 0.07 0.03 -0.08 -0.04 3.22 3.19 2dixA3 ALA 66 H 0.14 0.65 -0.00 -0.55 8.40 8.64 2dixA3 ALA 66 HA 0.08 -0.05 0.24 -0.75 4.34 3.86 2dixA3 ALA 66 HB3 0.22 0.03 0.08 -0.04 1.41 1.70 2dixA3 ALA 67 H 0.14 0.59 -0.19 -0.55 8.40 8.39 2dixA3 ALA 67 HA 0.10 0.01 0.42 -0.75 4.34 4.11 2dixA3 ALA 67 HB3 0.08 0.02 -0.06 -0.04 1.41 1.41 2dixA3 GLU 68 H -0.00 0.48 -0.19 -0.55 8.60 8.33 2dixA3 GLU 68 HA -0.03 -0.06 0.42 -0.75 4.29 3.86 2dixA3 GLU 68 HB2 0.03 0.09 0.30 -0.04 2.09 2.47 2dixA3 GLU 68 HB3 0.02 -0.04 0.00 -0.04 1.99 1.93 2dixA3 GLU 68 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.31 2dixA3 GLU 68 HG3 -0.14 0.06 0.10 -0.04 2.34 2.32 2dixA3 ALA 69 H 0.03 0.72 -0.12 -0.55 8.40 8.48 2dixA3 ALA 69 HA 0.01 -0.01 0.32 -0.75 4.34 3.91 2dixA3 ALA 69 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 2dixA3 ALA 70 H 0.00 0.30 -0.09 -0.55 8.40 8.07 2dixA3 ALA 70 HA 0.00 -0.02 0.29 -0.75 4.34 3.86 2dixA3 ALA 70 HB3 0.01 0.05 0.06 -0.04 1.41 1.48 2dixA3 ILE 71 H 0.00 0.41 -0.09 -0.55 8.25 8.02 2dixA3 ILE 71 HA -0.06 -0.02 0.37 -0.75 4.18 3.71 2dixA3 ILE 71 HB -0.02 0.13 0.23 -0.04 1.89 2.19 2dixA3 ILE 71 HG12 -0.02 -0.08 0.08 -0.04 1.49 1.43 2dixA3 ILE 71 HG13 0.00 0.34 0.19 -0.04 1.21 1.71 2dixA3 ILE 71 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 2dixA3 ILE 71 HD13 -0.03 -0.06 0.05 -0.04 0.88 0.81 2dixA3 ASN 72 H -0.02 0.55 0.04 -0.55 8.53 8.56 2dixA3 ASN 72 HA -0.02 -0.06 0.39 -0.75 4.76 4.32 2dixA3 ASN 72 HB2 -0.00 0.28 0.21 -0.04 2.88 3.32 2dixA3 ASN 72 HB3 -0.00 -0.07 0.02 -0.04 2.79 2.70 2dixA3 ASN 72 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.98 2dixA3 ASN 72 HD22 0.01 -0.05 0.00 -0.04 7.74 7.66 2dixA3 ILE 73 H -0.01 0.61 -0.35 -0.55 8.25 7.94 2dixA3 ILE 73 HA -0.01 -0.03 0.65 -0.75 4.18 4.03 2dixA3 ILE 73 HB -0.00 0.18 0.18 -0.04 1.89 2.21 2dixA3 ILE 73 HG12 -0.00 -0.05 0.01 -0.04 1.49 1.41 2dixA3 ILE 73 HG13 -0.00 0.03 -0.03 -0.04 1.21 1.16 2dixA3 ILE 73 HG23 0.00 -0.05 -0.01 -0.04 0.93 0.83 2dixA3 ILE 73 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.67 2dixA3 LEU 74 H -0.03 0.72 0.22 -0.55 8.37 8.73 2dixA3 LEU 74 HA -0.02 -0.13 0.41 -0.75 4.35 3.85 2dixA3 LEU 74 HB2 -0.12 0.08 0.18 -0.04 1.64 1.74 2dixA3 LEU 74 HB3 -0.24 0.01 -0.00 -0.04 1.64 1.36 2dixA3 LEU 74 HG 0.06 0.03 0.02 -0.04 1.64 1.70 2dixA3 LEU 74 HD13 0.03 -0.05 -0.15 -0.04 0.93 0.72 2dixA3 LEU 74 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2dixA3 LYS 75 H -0.05 0.45 -0.45 -0.55 8.42 7.81 2dixA3 LYS 75 HA -0.06 0.10 0.52 -0.75 4.32 4.12 2dixA3 LYS 75 HB2 -0.03 0.03 0.14 -0.04 1.87 1.96 2dixA3 LYS 75 HB3 -0.04 -0.02 -0.00 -0.04 1.79 1.69 2dixA3 LYS 75 HG2 -0.07 -0.03 -0.07 -0.04 1.46 1.25 2dixA3 LYS 75 HG3 -0.07 0.11 -0.10 -0.04 1.46 1.35 2dixA3 LYS 75 HD2 -0.04 -0.09 -0.19 -0.04 1.69 1.33 2dixA3 LYS 75 HD3 -0.03 0.06 0.01 -0.04 1.68 1.68 2dixA3 LYS 75 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 2dixA3 LYS 75 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.84 2dixA3 ALA 76 H -0.02 0.33 0.09 -0.55 8.40 8.25 2dixA3 ALA 76 HA -0.01 0.03 0.40 -0.75 4.34 4.00 2dixA3 ALA 76 HB3 -0.01 0.03 0.15 -0.04 1.41 1.53 2dixA3 ASN 77 H -0.01 0.35 0.08 -0.55 8.53 8.41 2dixA3 ASN 77 HA -0.00 -0.01 0.37 -0.75 4.76 4.37 2dixA3 ASN 77 HB2 -0.00 -0.09 0.12 -0.04 2.88 2.87 2dixA3 ASN 77 HB3 -0.00 0.04 0.03 -0.04 2.79 2.81 2dixA3 ASN 77 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 2dixA3 ASN 77 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.64 2dixA3 ALA 78 H -0.02 0.13 -0.55 -0.55 8.40 7.42 2dixA3 ALA 78 HA -0.02 0.27 0.31 -0.75 4.34 4.15 2dixA3 ALA 78 HB3 -0.00 -0.01 -0.07 -0.04 1.41 1.29 2dixA3 SER 79 H 0.01 0.02 -0.03 -0.55 8.46 7.91 2dixA3 SER 79 HA 0.03 -0.08 0.24 -0.75 4.49 3.92 2dixA3 SER 79 HB2 0.05 -0.06 0.09 -0.04 3.95 3.99 2dixA3 SER 79 HB3 0.11 0.02 0.13 -0.04 3.93 4.15 2dixA3 GLY 80 H 0.02 -0.02 0.07 -0.55 8.43 7.96 2dixA3 GLY 80 HA2 0.03 -0.06 0.37 -0.51 4.01 3.84 2dixA3 GLY 80 HA3 0.04 0.14 0.80 -0.51 4.01 4.49 2dixA3 PRO 81 HA 0.01 0.07 0.43 -0.51 4.44 4.43 2dixA3 PRO 81 HB2 0.00 0.05 0.11 -0.04 2.28 2.40 2dixA3 PRO 81 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 2dixA3 PRO 81 HG2 0.01 0.17 -0.03 -0.04 2.03 2.13 2dixA3 PRO 81 HG3 0.01 -0.02 0.05 -0.04 2.03 2.03 2dixA3 PRO 81 HD2 0.01 0.12 0.16 -0.04 3.68 3.93 2dixA3 PRO 81 HD3 0.01 0.01 0.17 -0.04 3.65 3.80 2dixA3 SER 82 H 0.00 0.02 0.13 -0.55 8.46 8.07 2dixA3 SER 82 HA 0.00 -0.00 0.37 -0.75 4.49 4.10 2dixA3 SER 82 HB2 0.00 -0.02 0.10 -0.04 3.95 4.00 2dixA3 SER 82 HB3 0.00 0.06 0.03 -0.04 3.93 3.98 2dixA3 SER 83 H 0.00 0.01 0.16 -0.55 8.46 8.09 2dixA3 SER 83 HA 0.00 0.08 0.37 -0.75 4.49 4.18 2dixA3 SER 83 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2dixA3 SER 83 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 2dixA3 GLY 84 H 0.00 0.09 0.09 -0.55 8.43 8.07 2dixA3 GLY 84 HA2 -0.00 0.03 0.20 -0.51 4.01 3.73 2dixA3 GLY 84 HA3 -0.00 0.02 0.15 -0.51 4.01 3.67