============================================================================= 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 -12.158 7.747 -17.806 -99.200 -91.000 TYR 17 0.840 -13.336 16.669 -12.706 -99.200 -91.000 TYR 27 0.840 -5.851 6.253 -13.906 -99.200 -91.000 HIS 37 0.900 -0.286 -12.191 -1.848 -99.200 -91.000 PHE 41 1.000 2.157 -4.184 -11.922 -99.200 -91.000 PHE 43 1.000 -1.620 1.394 -13.031 -99.200 -91.000 HIS 64 0.900 -10.455 2.680 -4.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dixA19 GLY 1 HA2 -0.00 -0.01 0.09 -0.51 4.01 3.57 2dixA19 GLY 1 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 2dixA19 SER 2 H -0.01 0.17 0.04 -0.55 8.46 8.11 2dixA19 SER 2 HA -0.00 -0.01 0.39 -0.75 4.49 4.11 2dixA19 SER 2 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 2dixA19 SER 2 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.98 2dixA19 SER 3 H -0.00 0.12 0.26 -0.55 8.46 8.29 2dixA19 SER 3 HA -0.00 0.05 0.66 -0.75 4.49 4.44 2dixA19 SER 3 HB2 -0.00 0.10 0.11 -0.04 3.95 4.12 2dixA19 SER 3 HB3 0.00 -0.03 0.17 -0.04 3.93 4.04 2dixA19 GLY 4 H 0.00 0.10 0.06 -0.55 8.43 8.04 2dixA19 GLY 4 HA2 0.00 -0.13 0.38 -0.51 4.01 3.75 2dixA19 GLY 4 HA3 0.00 0.27 0.86 -0.51 4.01 4.63 2dixA19 SER 5 H 0.00 0.04 0.15 -0.55 8.46 8.10 2dixA19 SER 5 HA 0.00 0.21 0.66 -0.75 4.49 4.61 2dixA19 SER 5 HB2 0.01 -0.06 0.17 -0.04 3.95 4.02 2dixA19 SER 5 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 2dixA19 SER 6 H 0.01 -0.02 0.09 -0.55 8.46 7.98 2dixA19 SER 6 HA 0.01 0.05 0.48 -0.75 4.49 4.28 2dixA19 SER 6 HB2 0.01 -0.00 0.11 -0.04 3.95 4.02 2dixA19 SER 6 HB3 0.01 0.05 0.01 -0.04 3.93 3.95 2dixA19 GLY 7 H 0.02 0.12 0.00 -0.55 8.43 8.02 2dixA19 GLY 7 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 2dixA19 GLY 7 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 2dixA19 LYS 8 H 0.01 0.22 0.10 -0.55 8.42 8.19 2dixA19 LYS 8 HA 0.01 0.14 0.86 -0.75 4.32 4.58 2dixA19 LYS 8 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 2dixA19 LYS 8 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 2dixA19 LYS 8 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 2dixA19 LYS 8 HG3 0.01 0.03 -0.06 -0.04 1.46 1.40 2dixA19 LYS 8 HD2 0.01 0.05 -0.06 -0.04 1.69 1.66 2dixA19 LYS 8 HD3 0.02 -0.06 -0.10 -0.04 1.68 1.49 2dixA19 LYS 8 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2dixA19 LYS 8 HE3 0.02 0.04 -0.04 -0.04 2.99 2.96 2dixA19 THR 9 H 0.02 0.11 0.18 -0.55 8.28 8.04 2dixA19 THR 9 HA 0.05 0.21 0.48 -0.75 4.39 4.38 2dixA19 THR 9 HB 0.11 0.10 0.17 -0.04 4.32 4.66 2dixA19 THR 9 HG23 0.04 0.05 0.11 -0.04 1.22 1.37 2dixA19 PRO 10 HA -0.07 0.15 0.41 -0.51 4.44 4.42 2dixA19 PRO 10 HB2 -0.20 0.03 -0.10 -0.04 2.28 1.97 2dixA19 PRO 10 HB3 -0.12 0.10 0.11 -0.04 2.02 2.06 2dixA19 PRO 10 HG2 -1.14 0.00 0.08 -0.04 2.03 0.93 2dixA19 PRO 10 HG3 -0.63 0.10 0.09 -0.04 2.03 1.55 2dixA19 PRO 10 HD2 -0.17 0.05 0.26 -0.04 3.68 3.78 2dixA19 PRO 10 HD3 0.00 0.25 0.22 -0.04 3.65 4.08 2dixA19 ILE 11 H -0.14 0.04 -0.39 -0.55 8.25 7.21 2dixA19 ILE 11 HA -0.05 0.20 0.68 -0.75 4.18 4.25 2dixA19 ILE 11 HB -0.08 -0.01 -0.00 -0.04 1.89 1.75 2dixA19 ILE 11 HG12 -0.27 -0.08 -0.05 -0.04 1.49 1.05 2dixA19 ILE 11 HG13 -0.09 0.05 -0.04 -0.04 1.21 1.10 2dixA19 ILE 11 HG23 -0.20 0.02 -0.04 -0.04 0.93 0.67 2dixA19 ILE 11 HD13 -0.14 0.02 -0.19 -0.04 0.88 0.53 2dixA19 GLN 12 H -0.02 0.04 -0.18 -0.55 8.47 7.76 2dixA19 GLN 12 HA 0.03 0.15 0.58 -0.75 4.36 4.37 2dixA19 GLN 12 HB2 0.01 -0.05 0.13 -0.04 2.15 2.19 2dixA19 GLN 12 HB3 0.02 0.08 -0.00 -0.04 2.02 2.08 2dixA19 GLN 12 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.29 2dixA19 GLN 12 HG3 0.01 0.05 0.03 -0.04 2.39 2.44 2dixA19 GLN 12 HE21 -0.05 -0.09 -0.17 -0.04 6.97 6.62 2dixA19 GLN 12 HE22 -0.05 0.06 -0.08 -0.04 7.69 7.57 2dixA19 VAL 13 H 0.01 0.30 -0.16 -0.55 8.24 7.84 2dixA19 VAL 13 HA 0.04 0.12 0.44 -0.75 4.13 3.98 2dixA19 VAL 13 HB -0.01 -0.06 0.06 -0.04 2.12 2.07 2dixA19 VAL 13 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.77 2dixA19 VAL 13 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 2dixA19 LEU 14 H 0.03 0.19 -0.17 -0.55 8.37 7.88 2dixA19 LEU 14 HA 0.09 0.06 0.33 -0.75 4.35 4.08 2dixA19 LEU 14 HB2 0.04 0.26 0.23 -0.04 1.64 2.13 2dixA19 LEU 14 HB3 0.14 -0.07 0.13 -0.04 1.64 1.80 2dixA19 LEU 14 HG 0.03 -0.05 0.10 -0.04 1.64 1.68 2dixA19 LEU 14 HD13 0.08 0.02 0.08 -0.04 0.93 1.06 2dixA19 LEU 14 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.95 2dixA19 HIS 15 H 0.19 0.20 -0.26 -0.55 8.41 8.00 2dixA19 HIS 15 HA 0.09 0.05 0.38 -0.75 4.63 4.40 2dixA19 HIS 15 HB2 0.04 0.04 0.14 -0.04 3.26 3.45 2dixA19 HIS 15 HB3 0.02 -0.05 0.14 -0.04 3.20 3.27 2dixA19 HIS 15 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.86 2dixA19 HIS 15 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.67 2dixA19 GLU 16 H 0.14 0.22 -0.14 -0.55 8.60 8.28 2dixA19 GLU 16 HA -0.09 -0.05 0.31 -0.75 4.29 3.71 2dixA19 GLU 16 HB2 0.06 0.20 0.20 -0.04 2.09 2.51 2dixA19 GLU 16 HB3 0.02 -0.06 0.02 -0.04 1.99 1.94 2dixA19 GLU 16 HG2 0.05 -0.08 0.09 -0.04 2.34 2.36 2dixA19 GLU 16 HG3 0.09 0.07 0.19 -0.04 2.34 2.65 2dixA19 TYR 17 H 0.14 0.55 -0.59 -0.55 8.29 7.84 2dixA19 TYR 17 HA -0.03 -0.05 0.43 -0.75 4.56 4.16 2dixA19 TYR 17 HB2 -0.01 -0.10 0.04 -0.04 3.06 2.94 2dixA19 TYR 17 HB3 -0.00 0.21 0.22 -0.04 2.98 3.36 2dixA19 TYR 17 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 2dixA19 TYR 17 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.74 2dixA19 GLY 18 H 0.09 0.74 0.22 -0.55 8.43 8.94 2dixA19 GLY 18 HA2 -0.38 -0.09 0.39 -0.51 4.01 3.43 2dixA19 GLY 18 HA3 -0.11 0.09 0.46 -0.51 4.01 3.94 2dixA19 MET 19 H -0.21 0.37 -0.53 -0.55 8.47 7.55 2dixA19 MET 19 HA -0.14 -0.09 0.18 -0.75 4.52 3.72 2dixA19 MET 19 HB2 -0.12 0.27 0.11 -0.04 2.15 2.37 2dixA19 MET 19 HB3 -0.10 -0.08 -0.01 -0.04 2.03 1.80 2dixA19 MET 19 HG2 -0.17 -0.09 -0.04 -0.04 2.63 2.30 2dixA19 MET 19 HG3 -0.28 0.09 -0.07 -0.04 2.56 2.25 2dixA19 MET 19 HE3 -0.16 -0.03 -0.07 -0.04 2.10 1.80 2dixA19 LYS 20 H -0.22 0.63 -0.12 -0.55 8.42 8.16 2dixA19 LYS 20 HA -0.10 -0.04 0.44 -0.75 4.32 3.86 2dixA19 LYS 20 HB2 -0.29 0.24 0.20 -0.04 1.87 1.98 2dixA19 LYS 20 HB3 -0.14 -0.03 -0.01 -0.04 1.79 1.57 2dixA19 LYS 20 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 2dixA19 LYS 20 HG3 -0.06 -0.06 0.08 -0.04 1.46 1.39 2dixA19 LYS 20 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.58 2dixA19 LYS 20 HD3 -0.08 0.12 0.16 -0.04 1.68 1.84 2dixA19 LYS 20 HE2 0.02 0.08 0.14 -0.04 2.99 3.19 2dixA19 LYS 20 HE3 0.07 -0.05 0.03 -0.04 2.99 3.00 2dixA19 THR 21 H -0.39 0.30 -0.13 -0.55 8.28 7.52 2dixA19 THR 21 HA -0.11 0.09 0.56 -0.75 4.39 4.17 2dixA19 THR 21 HB -0.09 -0.06 0.15 -0.04 4.32 4.27 2dixA19 THR 21 HG23 -0.24 0.01 -0.05 -0.04 1.22 0.89 2dixA19 LYS 22 H -0.11 0.47 -0.95 -0.55 8.42 7.28 2dixA19 LYS 22 HA -0.07 0.04 0.27 -0.75 4.32 3.80 2dixA19 LYS 22 HB2 -0.04 0.04 -0.13 -0.04 1.87 1.69 2dixA19 LYS 22 HB3 -0.04 -0.10 0.19 -0.04 1.79 1.80 2dixA19 LYS 22 HG2 -0.05 0.15 0.02 -0.04 1.46 1.54 2dixA19 LYS 22 HG3 -0.03 -0.08 0.01 -0.04 1.46 1.31 2dixA19 LYS 22 HD2 -0.04 -0.09 0.07 -0.04 1.69 1.59 2dixA19 LYS 22 HD3 -0.05 0.20 0.12 -0.04 1.68 1.91 2dixA19 LYS 22 HE2 -0.04 0.05 0.07 -0.04 2.99 3.03 2dixA19 LYS 22 HE3 -0.03 -0.05 0.04 -0.04 2.99 2.91 2dixA19 ASN 23 H -0.12 0.46 -0.93 -0.55 8.53 7.40 2dixA19 ASN 23 HA -0.03 0.05 0.82 -0.75 4.76 4.84 2dixA19 ASN 23 HB2 -0.06 -0.02 0.05 -0.04 2.88 2.81 2dixA19 ASN 23 HB3 -0.02 -0.19 0.01 -0.04 2.79 2.55 2dixA19 ASN 23 HD21 -0.03 -0.13 0.01 -0.04 7.03 6.84 2dixA19 ASN 23 HD22 -0.02 -0.09 -0.01 -0.04 7.74 7.57 2dixA19 ILE 24 H -0.01 0.15 0.02 -0.55 8.25 7.86 2dixA19 ILE 24 HA -0.02 0.18 0.69 -0.75 4.18 4.27 2dixA19 ILE 24 HB 0.05 -0.03 -0.00 -0.04 1.89 1.87 2dixA19 ILE 24 HG12 -0.04 -0.01 -0.19 -0.04 1.49 1.21 2dixA19 ILE 24 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.06 2dixA19 ILE 24 HG23 0.20 0.02 -0.16 -0.04 0.93 0.96 2dixA19 ILE 24 HD13 -0.21 0.03 -0.25 -0.04 0.88 0.40 2dixA19 PRO 25 HA -0.01 0.15 0.36 -0.51 4.44 4.43 2dixA19 PRO 25 HB2 0.04 0.01 -0.05 -0.04 2.28 2.23 2dixA19 PRO 25 HB3 0.07 0.02 -0.03 -0.04 2.02 2.03 2dixA19 PRO 25 HG2 0.47 -0.01 0.10 -0.04 2.03 2.55 2dixA19 PRO 25 HG3 0.25 -0.03 -0.20 -0.04 2.03 2.01 2dixA19 PRO 25 HD2 0.21 0.05 0.20 -0.04 3.68 4.10 2dixA19 PRO 25 HD3 0.09 0.26 0.21 -0.04 3.65 4.17 2dixA19 VAL 26 H -0.05 0.33 0.33 -0.55 8.24 8.30 2dixA19 VAL 26 HA 0.13 0.08 0.57 -0.75 4.13 4.16 2dixA19 VAL 26 HB 0.05 -0.04 0.05 -0.04 2.12 2.15 2dixA19 VAL 26 HG13 0.03 0.04 0.05 -0.04 0.97 1.05 2dixA19 VAL 26 HG23 -0.03 0.00 0.03 -0.04 0.95 0.91 2dixA19 TYR 27 H 0.22 0.17 0.14 -0.55 8.29 8.27 2dixA19 TYR 27 HA 0.12 0.36 0.91 -0.75 4.56 5.19 2dixA19 TYR 27 HB2 -0.09 -0.01 0.10 -0.04 3.06 3.02 2dixA19 TYR 27 HB3 -0.25 -0.08 -0.06 -0.04 2.98 2.55 2dixA19 TYR 27 HD2 -0.16 -0.03 -0.15 -0.04 7.15 6.77 2dixA19 TYR 27 HE2 -0.05 0.04 -0.09 -0.04 6.85 6.72 2dixA19 GLU 28 H 0.26 0.29 0.24 -0.55 8.60 8.84 2dixA19 GLU 28 HA 0.24 0.18 0.95 -0.75 4.29 4.90 2dixA19 GLU 28 HB2 0.09 0.02 0.03 -0.04 2.09 2.18 2dixA19 GLU 28 HB3 0.07 0.06 -0.10 -0.04 1.99 1.98 2dixA19 GLU 28 HG2 0.06 0.02 -0.04 -0.04 2.34 2.34 2dixA19 GLU 28 HG3 0.11 0.04 0.06 -0.04 2.34 2.50 2dixA19 CYS 29 H 0.05 0.18 0.11 -0.55 8.50 8.29 2dixA19 CYS 29 HA -0.32 0.28 0.67 -0.75 4.58 4.46 2dixA19 CYS 29 HB2 -0.15 -0.01 -0.15 -0.04 2.97 2.62 2dixA19 CYS 29 HB3 -0.38 -0.04 -0.07 -0.04 2.97 2.44 2dixA19 GLU 30 H -0.11 0.66 0.33 -0.55 8.60 8.94 2dixA19 GLU 30 HA -0.05 0.15 0.64 -0.75 4.29 4.28 2dixA19 GLU 30 HB2 -0.05 -0.07 0.21 -0.04 2.09 2.14 2dixA19 GLU 30 HB3 -0.04 0.00 -0.00 -0.04 1.99 1.91 2dixA19 GLU 30 HG2 -0.01 0.02 -0.11 -0.04 2.34 2.20 2dixA19 GLU 30 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2dixA19 ARG 31 H -0.11 0.05 0.20 -0.55 8.46 8.04 2dixA19 ARG 31 HA -0.13 0.25 0.94 -0.75 4.34 4.64 2dixA19 ARG 31 HB2 -0.09 -0.07 0.11 -0.04 1.90 1.82 2dixA19 ARG 31 HB3 -0.12 0.02 -0.07 -0.04 1.80 1.59 2dixA19 ARG 31 HG2 -0.06 0.03 -0.19 -0.04 1.67 1.41 2dixA19 ARG 31 HG3 -0.06 0.01 -0.04 -0.04 1.67 1.54 2dixA19 ARG 31 HD2 -0.09 -0.01 0.05 -0.04 3.22 3.13 2dixA19 ARG 31 HD3 -0.06 0.04 -0.02 -0.04 3.22 3.15 2dixA19 SER 32 H -0.22 0.25 0.06 -0.55 8.46 8.01 2dixA19 SER 32 HA -0.80 0.35 1.04 -0.75 4.49 4.33 2dixA19 SER 32 HB2 -0.33 0.03 0.11 -0.04 3.95 3.73 2dixA19 SER 32 HB3 -0.87 -0.00 -0.02 -0.04 3.93 2.99 2dixA19 ASP 33 H -0.30 0.43 0.18 -0.55 8.40 8.16 2dixA19 ASP 33 HA -0.12 0.20 0.96 -0.75 4.63 4.92 2dixA19 ASP 33 HB2 -0.10 -0.01 0.11 -0.04 2.71 2.67 2dixA19 ASP 33 HB3 -0.06 0.00 -0.06 -0.04 2.70 2.55 2dixA19 VAL 34 H -0.05 0.26 0.10 -0.55 8.24 8.01 2dixA19 VAL 34 HA 0.02 0.09 0.96 -0.75 4.13 4.44 2dixA19 VAL 34 HB 0.03 0.07 -0.03 -0.04 2.12 2.15 2dixA19 VAL 34 HG13 0.08 0.01 -0.13 -0.04 0.97 0.89 2dixA19 VAL 34 HG23 -0.00 0.01 0.12 -0.04 0.95 1.03 2dixA19 GLN 35 H 0.01 0.08 0.07 -0.55 8.47 8.08 2dixA19 GLN 35 HA 0.01 0.24 0.92 -0.75 4.36 4.77 2dixA19 GLN 35 HB2 0.00 -0.05 0.04 -0.04 2.15 2.10 2dixA19 GLN 35 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 2dixA19 GLN 35 HG2 -0.01 0.10 -0.14 -0.04 2.40 2.31 2dixA19 GLN 35 HG3 -0.01 -0.13 -0.44 -0.04 2.39 1.76 2dixA19 GLN 35 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.86 2dixA19 GLN 35 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 2dixA19 ILE 36 H 0.01 0.02 0.07 -0.55 8.25 7.80 2dixA19 ILE 36 HA 0.07 0.26 0.85 -0.75 4.18 4.61 2dixA19 ILE 36 HB 0.21 -0.07 0.14 -0.04 1.89 2.13 2dixA19 ILE 36 HG12 -0.14 -0.11 -0.38 -0.04 1.49 0.83 2dixA19 ILE 36 HG13 -0.05 0.03 0.02 -0.04 1.21 1.17 2dixA19 ILE 36 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 2dixA19 ILE 36 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.81 2dixA19 HIS 37 H 0.31 0.15 0.12 -0.55 8.41 8.44 2dixA19 HIS 37 HA 0.02 0.08 0.33 -0.75 4.63 4.31 2dixA19 HIS 37 HB2 0.01 0.03 0.05 -0.04 3.26 3.32 2dixA19 HIS 37 HB3 0.01 0.03 0.15 -0.04 3.20 3.35 2dixA19 HIS 37 HD2 0.01 0.02 -0.05 -0.04 6.97 6.90 2dixA19 HIS 37 HE1 0.01 0.04 0.04 -0.04 7.75 7.80 2dixA19 VAL 38 H -0.97 0.02 -0.29 -0.55 8.24 6.45 2dixA19 VAL 38 HA -0.14 0.18 0.92 -0.75 4.13 4.34 2dixA19 VAL 38 HB -0.36 -0.01 0.06 -0.04 2.12 1.77 2dixA19 VAL 38 HG13 -0.48 -0.01 0.13 -0.04 0.97 0.57 2dixA19 VAL 38 HG23 -0.07 0.04 0.03 -0.04 0.95 0.91 2dixA19 PRO 39 HA 0.03 0.03 0.51 -0.51 4.44 4.49 2dixA19 PRO 39 HB2 0.33 0.01 0.01 -0.04 2.28 2.59 2dixA19 PRO 39 HB3 0.12 -0.00 0.16 -0.04 2.02 2.26 2dixA19 PRO 39 HG2 0.20 -0.14 -0.01 -0.04 2.03 2.04 2dixA19 PRO 39 HG3 0.17 0.08 0.04 -0.04 2.03 2.28 2dixA19 PRO 39 HD2 -0.00 -0.03 0.32 -0.04 3.68 3.92 2dixA19 PRO 39 HD3 0.02 0.46 0.13 -0.04 3.65 4.21 2dixA19 THR 40 H 0.02 0.50 0.25 -0.55 8.28 8.50 2dixA19 THR 40 HA 0.12 0.02 0.56 -0.75 4.39 4.34 2dixA19 THR 40 HB 0.01 -0.10 -0.15 -0.04 4.32 4.03 2dixA19 THR 40 HG23 0.01 0.06 -0.15 -0.04 1.22 1.09 2dixA19 PHE 41 H 0.23 0.70 -0.05 -0.55 8.34 8.68 2dixA19 PHE 41 HA -0.13 0.40 1.09 -0.75 4.62 5.22 2dixA19 PHE 41 HB2 -0.05 -0.18 0.15 -0.04 3.15 3.02 2dixA19 PHE 41 HB3 -0.45 0.04 -0.09 -0.04 3.06 2.52 2dixA19 PHE 41 HD2 -0.15 -0.07 -0.37 -0.04 7.28 6.64 2dixA19 PHE 41 HE2 -0.04 0.04 -0.11 -0.04 7.38 7.23 2dixA19 PHE 41 HZ -0.02 0.06 -0.09 -0.04 7.32 7.23 2dixA19 THR 42 H -0.15 0.46 0.23 -0.55 8.28 8.28 2dixA19 THR 42 HA 0.03 0.30 0.72 -0.75 4.39 4.69 2dixA19 THR 42 HB -0.07 -0.34 0.33 -0.04 4.32 4.19 2dixA19 THR 42 HG23 0.01 0.04 -0.18 -0.04 1.22 1.04 2dixA19 PHE 43 H 0.19 0.50 0.25 -0.55 8.34 8.73 2dixA19 PHE 43 HA 0.10 0.38 0.75 -0.75 4.62 5.10 2dixA19 PHE 43 HB2 0.13 0.05 0.01 -0.04 3.15 3.30 2dixA19 PHE 43 HB3 0.20 0.04 -0.12 -0.04 3.06 3.14 2dixA19 PHE 43 HD2 0.14 -0.02 -0.31 -0.04 7.28 7.05 2dixA19 PHE 43 HE2 0.04 -0.03 -0.17 -0.04 7.38 7.18 2dixA19 PHE 43 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 2dixA19 ARG 44 H 0.19 0.45 0.36 -0.55 8.46 8.91 2dixA19 ARG 44 HA 0.04 0.20 1.07 -0.75 4.34 4.90 2dixA19 ARG 44 HB2 0.03 -0.04 0.03 -0.04 1.90 1.89 2dixA19 ARG 44 HB3 0.04 -0.07 0.14 -0.04 1.80 1.86 2dixA19 ARG 44 HG2 -0.01 -0.04 -0.23 -0.04 1.67 1.35 2dixA19 ARG 44 HG3 0.00 0.32 0.04 -0.04 1.67 1.99 2dixA19 ARG 44 HD2 0.00 0.02 -0.12 -0.04 3.22 3.09 2dixA19 ARG 44 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.05 2dixA19 VAL 45 H -0.05 0.55 0.21 -0.55 8.24 8.40 2dixA19 VAL 45 HA -0.36 0.55 0.99 -0.75 4.13 4.55 2dixA19 VAL 45 HB -0.22 -0.07 -0.14 -0.04 2.12 1.65 2dixA19 VAL 45 HG13 -0.06 0.01 0.07 -0.04 0.97 0.95 2dixA19 VAL 45 HG23 -0.40 0.02 -0.17 -0.04 0.95 0.35 2dixA19 THR 46 H -0.14 0.29 0.19 -0.55 8.28 8.07 2dixA19 THR 46 HA -0.04 0.30 1.07 -0.75 4.39 4.97 2dixA19 THR 46 HB -0.03 -0.05 0.13 -0.04 4.32 4.34 2dixA19 THR 46 HG23 -0.01 0.02 -0.23 -0.04 1.22 0.96 2dixA19 VAL 47 H -0.01 0.84 0.14 -0.55 8.24 8.65 2dixA19 VAL 47 HA 0.01 0.19 0.82 -0.75 4.13 4.40 2dixA19 VAL 47 HB 0.03 -0.04 0.11 -0.04 2.12 2.19 2dixA19 VAL 47 HG13 0.10 0.01 -0.12 -0.04 0.97 0.92 2dixA19 VAL 47 HG23 0.03 0.01 -0.23 -0.04 0.95 0.71 2dixA19 GLY 48 H 0.00 0.22 -0.04 -0.55 8.43 8.06 2dixA19 GLY 48 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 2dixA19 GLY 48 HA3 0.01 0.05 0.44 -0.51 4.01 4.01 2dixA19 ASP 49 H 0.01 0.21 0.41 -0.55 8.40 8.49 2dixA19 ASP 49 HA 0.00 0.20 0.85 -0.75 4.63 4.92 2dixA19 ASP 49 HB2 0.01 0.00 0.05 -0.04 2.71 2.73 2dixA19 ASP 49 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 2dixA19 ILE 50 H 0.01 0.25 0.22 -0.55 8.25 8.18 2dixA19 ILE 50 HA 0.00 0.10 0.64 -0.75 4.18 4.17 2dixA19 ILE 50 HB 0.01 0.02 0.17 -0.04 1.89 2.04 2dixA19 ILE 50 HG12 0.00 0.03 -0.01 -0.04 1.49 1.48 2dixA19 ILE 50 HG13 0.01 -0.08 0.06 -0.04 1.21 1.15 2dixA19 ILE 50 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2dixA19 ILE 50 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 2dixA19 THR 51 H -0.00 0.21 0.18 -0.55 8.28 8.12 2dixA19 THR 51 HA -0.02 0.37 1.12 -0.75 4.39 5.10 2dixA19 THR 51 HB -0.00 -0.01 0.08 -0.04 4.32 4.34 2dixA19 THR 51 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.93 2dixA19 CYS 52 H -0.03 0.74 0.36 -0.55 8.50 9.03 2dixA19 CYS 52 HA 0.00 0.21 0.95 -0.75 4.58 4.99 2dixA19 CYS 52 HB2 -0.01 0.03 0.10 -0.04 2.97 3.04 2dixA19 CYS 52 HB3 0.01 -0.06 0.18 -0.04 2.97 3.06 2dixA19 THR 53 H 0.02 0.25 0.22 -0.55 8.28 8.21 2dixA19 THR 53 HA 0.05 0.29 0.91 -0.75 4.39 4.88 2dixA19 THR 53 HB 0.03 -0.03 -0.11 -0.04 4.32 4.17 2dixA19 THR 53 HG23 0.01 0.04 -0.30 -0.04 1.22 0.93 2dixA19 GLY 54 H 0.12 0.75 0.28 -0.55 8.43 9.04 2dixA19 GLY 54 HA2 0.07 0.18 0.98 -0.51 4.01 4.73 2dixA19 GLY 54 HA3 0.12 0.09 0.43 -0.51 4.01 4.14 2dixA19 GLU 55 H 0.05 0.29 0.12 -0.55 8.60 8.52 2dixA19 GLU 55 HA 0.05 0.18 0.92 -0.75 4.29 4.68 2dixA19 GLU 55 HB2 0.02 -0.02 -0.07 -0.04 2.09 1.98 2dixA19 GLU 55 HB3 0.02 0.06 0.05 -0.04 1.99 2.08 2dixA19 GLU 55 HG2 0.01 0.05 -0.20 -0.04 2.34 2.16 2dixA19 GLU 55 HG3 -0.00 -0.07 -0.04 -0.04 2.34 2.19 2dixA19 GLY 56 H 0.04 0.16 0.04 -0.55 8.43 8.12 2dixA19 GLY 56 HA2 0.02 0.05 0.36 -0.51 4.01 3.93 2dixA19 GLY 56 HA3 0.04 0.19 0.72 -0.51 4.01 4.44 2dixA19 THR 57 H 0.08 0.18 0.07 -0.55 8.28 8.06 2dixA19 THR 57 HA 0.05 0.42 0.97 -0.75 4.39 5.07 2dixA19 THR 57 HB 0.06 -0.31 0.15 -0.04 4.32 4.18 2dixA19 THR 57 HG23 0.01 0.07 0.17 -0.04 1.22 1.43 2dixA19 SER 58 H 0.06 0.21 0.23 -0.55 8.46 8.42 2dixA19 SER 58 HA 0.24 0.13 0.60 -0.75 4.49 4.70 2dixA19 SER 58 HB2 -0.28 -0.05 0.12 -0.04 3.95 3.71 2dixA19 SER 58 HB3 0.11 0.19 -0.09 -0.04 3.93 4.10 2dixA19 LYS 59 H -0.21 0.23 0.10 -0.55 8.42 7.99 2dixA19 LYS 59 HA 0.29 0.04 0.25 -0.75 4.32 4.15 2dixA19 LYS 59 HB2 -0.07 0.01 0.02 -0.04 1.87 1.78 2dixA19 LYS 59 HB3 -0.03 0.07 0.03 -0.04 1.79 1.82 2dixA19 LYS 59 HG2 0.31 0.06 0.01 -0.04 1.46 1.80 2dixA19 LYS 59 HG3 -0.12 -0.08 0.09 -0.04 1.46 1.31 2dixA19 LYS 59 HD2 -0.17 -0.01 0.01 -0.04 1.69 1.48 2dixA19 LYS 59 HD3 -0.04 0.06 -0.01 -0.04 1.68 1.64 2dixA19 LYS 59 HE2 -0.15 0.05 -0.01 -0.04 2.99 2.85 2dixA19 LYS 59 HE3 -0.23 0.00 -0.02 -0.04 2.99 2.70 2dixA19 LYS 60 H -0.01 -0.09 -0.91 -0.55 8.42 6.85 2dixA19 LYS 60 HA -0.01 0.09 0.33 -0.75 4.32 3.98 2dixA19 LYS 60 HB2 -0.00 -0.11 0.11 -0.04 1.87 1.82 2dixA19 LYS 60 HB3 -0.00 0.06 0.02 -0.04 1.79 1.82 2dixA19 LYS 60 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 2dixA19 LYS 60 HG3 -0.02 0.04 0.02 -0.04 1.46 1.47 2dixA19 LYS 60 HD2 -0.03 0.06 -0.00 -0.04 1.69 1.68 2dixA19 LYS 60 HD3 -0.04 -0.16 -0.02 -0.04 1.68 1.42 2dixA19 LYS 60 HE2 -0.04 0.04 0.05 -0.04 2.99 3.01 2dixA19 LYS 60 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.93 2dixA19 LEU 61 H 0.04 0.06 0.04 -0.55 8.37 7.96 2dixA19 LEU 61 HA 0.04 0.18 0.76 -0.75 4.35 4.58 2dixA19 LEU 61 HB2 0.01 0.07 0.03 -0.04 1.64 1.71 2dixA19 LEU 61 HB3 0.04 -0.06 0.13 -0.04 1.64 1.70 2dixA19 LEU 61 HG 0.06 -0.04 -0.27 -0.04 1.64 1.35 2dixA19 LEU 61 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.77 2dixA19 LEU 61 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2dixA19 ALA 62 H 0.11 0.10 -0.12 -0.55 8.40 7.94 2dixA19 ALA 62 HA 0.14 -0.03 0.21 -0.75 4.34 3.91 2dixA19 ALA 62 HB3 0.27 0.02 -0.06 -0.04 1.41 1.60 2dixA19 LYS 63 H 0.15 0.19 -0.64 -0.55 8.42 7.57 2dixA19 LYS 63 HA 0.01 0.01 0.36 -0.75 4.32 3.94 2dixA19 LYS 63 HB2 -0.12 0.05 0.12 -0.04 1.87 1.88 2dixA19 LYS 63 HB3 -0.07 0.05 0.05 -0.04 1.79 1.78 2dixA19 LYS 63 HG2 -0.39 0.02 -0.03 -0.04 1.46 1.02 2dixA19 LYS 63 HG3 -0.39 -0.05 -0.04 -0.04 1.46 0.94 2dixA19 LYS 63 HD2 -1.54 -0.06 -0.06 -0.04 1.69 -0.01 2dixA19 LYS 63 HD3 -0.79 -0.02 -0.01 -0.04 1.68 0.81 2dixA19 LYS 63 HE2 -0.81 0.02 -0.04 -0.04 2.99 2.12 2dixA19 LYS 63 HE3 -1.09 0.00 -0.07 -0.04 2.99 1.80 2dixA19 HIS 64 H 0.13 0.29 -0.09 -0.55 8.41 8.19 2dixA19 HIS 64 HA 0.00 -0.06 0.34 -0.75 4.63 4.15 2dixA19 HIS 64 HB2 -0.00 0.14 0.25 -0.04 3.26 3.61 2dixA19 HIS 64 HB3 0.02 0.01 0.08 -0.04 3.20 3.26 2dixA19 HIS 64 HD2 0.01 0.02 -0.07 -0.04 6.97 6.89 2dixA19 HIS 64 HE1 -0.01 -0.04 0.08 -0.04 7.75 7.74 2dixA19 ARG 65 H 0.15 0.56 -0.34 -0.55 8.46 8.28 2dixA19 ARG 65 HA 0.09 0.01 0.39 -0.75 4.34 4.08 2dixA19 ARG 65 HB2 0.11 0.10 0.02 -0.04 1.90 2.09 2dixA19 ARG 65 HB3 0.08 -0.00 -0.04 -0.04 1.80 1.79 2dixA19 ARG 65 HG2 0.07 0.01 0.00 -0.04 1.67 1.71 2dixA19 ARG 65 HG3 0.09 -0.03 -0.07 -0.04 1.67 1.62 2dixA19 ARG 65 HD2 0.07 -0.10 -0.18 -0.04 3.22 2.97 2dixA19 ARG 65 HD3 0.07 0.02 -0.08 -0.04 3.22 3.19 2dixA19 ALA 66 H 0.13 0.60 -0.04 -0.55 8.40 8.55 2dixA19 ALA 66 HA 0.07 -0.06 0.26 -0.75 4.34 3.86 2dixA19 ALA 66 HB3 0.18 0.02 0.06 -0.04 1.41 1.63 2dixA19 ALA 67 H 0.11 0.57 -0.18 -0.55 8.40 8.36 2dixA19 ALA 67 HA 0.08 0.02 0.42 -0.75 4.34 4.10 2dixA19 ALA 67 HB3 0.05 -0.01 -0.07 -0.04 1.41 1.34 2dixA19 GLU 68 H -0.02 0.54 -0.17 -0.55 8.60 8.41 2dixA19 GLU 68 HA -0.04 -0.05 0.41 -0.75 4.29 3.87 2dixA19 GLU 68 HB2 0.03 0.08 0.27 -0.04 2.09 2.44 2dixA19 GLU 68 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 2dixA19 GLU 68 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 2dixA19 GLU 68 HG3 -0.10 0.09 0.07 -0.04 2.34 2.35 2dixA19 ALA 69 H 0.02 0.71 -0.11 -0.55 8.40 8.47 2dixA19 ALA 69 HA 0.01 -0.01 0.33 -0.75 4.34 3.92 2dixA19 ALA 69 HB3 0.01 0.04 0.08 -0.04 1.41 1.51 2dixA19 ALA 70 H -0.01 0.32 -0.11 -0.55 8.40 8.06 2dixA19 ALA 70 HA -0.01 -0.01 0.29 -0.75 4.34 3.85 2dixA19 ALA 70 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 2dixA19 ILE 71 H -0.02 0.41 -0.05 -0.55 8.25 8.04 2dixA19 ILE 71 HA -0.11 -0.01 0.36 -0.75 4.18 3.67 2dixA19 ILE 71 HB -0.04 0.11 0.22 -0.04 1.89 2.13 2dixA19 ILE 71 HG12 -0.06 -0.07 0.08 -0.04 1.49 1.40 2dixA19 ILE 71 HG13 -0.02 0.33 0.20 -0.04 1.21 1.67 2dixA19 ILE 71 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 2dixA19 ILE 71 HD13 -0.04 -0.07 0.06 -0.04 0.88 0.79 2dixA19 ASN 72 H -0.03 0.54 -0.01 -0.55 8.53 8.49 2dixA19 ASN 72 HA -0.03 -0.05 0.40 -0.75 4.76 4.33 2dixA19 ASN 72 HB2 -0.01 0.27 0.21 -0.04 2.88 3.31 2dixA19 ASN 72 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.69 2dixA19 ASN 72 HD21 -0.01 0.35 0.13 -0.04 7.03 7.46 2dixA19 ASN 72 HD22 0.00 -0.08 0.03 -0.04 7.74 7.64 2dixA19 ILE 73 H -0.02 0.63 -0.26 -0.55 8.25 8.05 2dixA19 ILE 73 HA -0.01 -0.04 0.61 -0.75 4.18 3.98 2dixA19 ILE 73 HB -0.01 0.16 0.18 -0.04 1.89 2.17 2dixA19 ILE 73 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.41 2dixA19 ILE 73 HG13 -0.01 0.05 0.01 -0.04 1.21 1.22 2dixA19 ILE 73 HG23 -0.00 -0.05 -0.01 -0.04 0.93 0.82 2dixA19 ILE 73 HD13 -0.00 -0.03 -0.15 -0.04 0.88 0.65 2dixA19 LEU 74 H -0.05 0.71 0.15 -0.55 8.37 8.63 2dixA19 LEU 74 HA -0.03 -0.12 0.38 -0.75 4.35 3.83 2dixA19 LEU 74 HB2 -0.15 0.09 0.17 -0.04 1.64 1.71 2dixA19 LEU 74 HB3 -0.25 0.02 -0.02 -0.04 1.64 1.35 2dixA19 LEU 74 HG 0.01 0.02 0.01 -0.04 1.64 1.64 2dixA19 LEU 74 HD13 0.00 0.05 -0.08 -0.04 0.93 0.86 2dixA19 LEU 74 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 2dixA19 LYS 75 H -0.06 0.46 -0.42 -0.55 8.42 7.84 2dixA19 LYS 75 HA -0.06 0.10 0.50 -0.75 4.32 4.11 2dixA19 LYS 75 HB2 -0.03 0.02 0.17 -0.04 1.87 1.99 2dixA19 LYS 75 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.72 2dixA19 LYS 75 HG2 -0.07 -0.03 -0.05 -0.04 1.46 1.27 2dixA19 LYS 75 HG3 -0.08 0.14 -0.06 -0.04 1.46 1.42 2dixA19 LYS 75 HD2 -0.05 -0.10 -0.21 -0.04 1.69 1.29 2dixA19 LYS 75 HD3 -0.03 0.07 0.06 -0.04 1.68 1.74 2dixA19 LYS 75 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 2dixA19 LYS 75 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2dixA19 ALA 76 H -0.02 0.34 0.10 -0.55 8.40 8.27 2dixA19 ALA 76 HA -0.01 0.04 0.42 -0.75 4.34 4.03 2dixA19 ALA 76 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 2dixA19 ASN 77 H -0.01 0.38 0.08 -0.55 8.53 8.43 2dixA19 ASN 77 HA -0.00 -0.01 0.36 -0.75 4.76 4.36 2dixA19 ASN 77 HB2 -0.00 -0.06 0.14 -0.04 2.88 2.91 2dixA19 ASN 77 HB3 -0.00 -0.04 -0.06 -0.04 2.79 2.65 2dixA19 ASN 77 HD21 0.01 -0.00 -0.21 -0.04 7.03 6.79 2dixA19 ASN 77 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 2dixA19 ALA 78 H -0.01 0.06 -0.96 -0.55 8.40 6.94 2dixA19 ALA 78 HA -0.01 0.24 0.35 -0.75 4.34 4.16 2dixA19 ALA 78 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.29 2dixA19 SER 79 H 0.01 0.02 -0.11 -0.55 8.46 7.83 2dixA19 SER 79 HA 0.03 -0.06 0.26 -0.75 4.49 3.97 2dixA19 SER 79 HB2 0.07 -0.04 -0.00 -0.04 3.95 3.94 2dixA19 SER 79 HB3 0.04 -0.07 0.07 -0.04 3.93 3.93 2dixA19 GLY 80 H 0.03 -0.00 0.16 -0.55 8.43 8.06 2dixA19 GLY 80 HA2 0.02 -0.08 0.34 -0.51 4.01 3.79 2dixA19 GLY 80 HA3 0.04 0.26 0.84 -0.51 4.01 4.64 2dixA19 PRO 81 HA 0.01 -0.06 0.49 -0.51 4.44 4.38 2dixA19 PRO 81 HB2 0.00 0.07 -0.03 -0.04 2.28 2.28 2dixA19 PRO 81 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 2dixA19 PRO 81 HG2 0.01 0.14 0.11 -0.04 2.03 2.24 2dixA19 PRO 81 HG3 0.00 -0.01 0.08 -0.04 2.03 2.07 2dixA19 PRO 81 HD2 0.01 0.16 0.23 -0.04 3.68 4.04 2dixA19 PRO 81 HD3 0.01 0.06 0.17 -0.04 3.65 3.85 2dixA19 SER 82 H 0.01 0.03 0.20 -0.55 8.46 8.14 2dixA19 SER 82 HA 0.01 0.16 0.38 -0.75 4.49 4.29 2dixA19 SER 82 HB2 0.00 0.06 0.15 -0.04 3.95 4.13 2dixA19 SER 82 HB3 0.00 -0.16 0.20 -0.04 3.93 3.94 2dixA19 SER 83 H 0.00 -0.02 0.01 -0.55 8.46 7.91 2dixA19 SER 83 HA 0.00 -0.01 0.34 -0.75 4.49 4.07 2dixA19 SER 83 HB2 0.00 -0.01 0.03 -0.04 3.95 3.94 2dixA19 SER 83 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 2dixA19 GLY 84 H 0.00 0.06 0.08 -0.55 8.43 8.03 2dixA19 GLY 84 HA2 0.00 -0.03 0.20 -0.51 4.01 3.67 2dixA19 GLY 84 HA3 0.00 0.21 0.52 -0.51 4.01 4.23