============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 15 0.900 -12.423 -21.483 -12.148 -99.200 -91.000 HIS 24 0.900 -9.430 0.860 -7.111 -99.200 -91.000 TYR 32 0.840 6.362 -4.386 -10.887 -99.200 -91.000 HIS 50 0.900 -0.421 0.568 -4.531 -99.200 -91.000 HIS 53 0.900 3.392 3.942 -3.894 -99.200 -91.000 PHE 62 1.000 4.112 3.124 -31.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djaA9 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 2djaA9 GLY 1 HA3 -0.00 -0.05 0.17 -0.51 4.01 3.61 2djaA9 SER 2 H -0.00 0.19 0.11 -0.55 8.46 8.21 2djaA9 SER 2 HA -0.00 0.11 0.62 -0.75 4.49 4.47 2djaA9 SER 2 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.83 2djaA9 SER 2 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.88 2djaA9 SER 3 H -0.00 0.31 0.21 -0.55 8.46 8.44 2djaA9 SER 3 HA -0.00 0.07 0.41 -0.75 4.49 4.22 2djaA9 SER 3 HB2 -0.00 0.17 -0.23 -0.04 3.95 3.85 2djaA9 SER 3 HB3 -0.00 0.01 -0.12 -0.04 3.93 3.78 2djaA9 GLY 4 H 0.00 0.21 0.04 -0.55 8.43 8.14 2djaA9 GLY 4 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 2djaA9 GLY 4 HA3 0.00 0.16 0.92 -0.51 4.01 4.58 2djaA9 SER 5 H 0.00 0.18 0.04 -0.55 8.46 8.13 2djaA9 SER 5 HA 0.00 0.02 0.27 -0.75 4.49 4.04 2djaA9 SER 5 HB2 0.00 -0.08 -0.24 -0.04 3.95 3.59 2djaA9 SER 5 HB3 0.00 0.21 0.35 -0.04 3.93 4.45 2djaA9 SER 6 H 0.00 0.11 -0.03 -0.55 8.46 8.00 2djaA9 SER 6 HA 0.00 0.15 0.87 -0.75 4.49 4.75 2djaA9 SER 6 HB2 0.00 0.02 -0.02 -0.04 3.95 3.91 2djaA9 SER 6 HB3 0.00 0.07 -0.22 -0.04 3.93 3.74 2djaA9 GLY 7 H 0.00 0.16 -0.02 -0.55 8.43 8.02 2djaA9 GLY 7 HA2 0.00 0.06 0.20 -0.51 4.01 3.76 2djaA9 GLY 7 HA3 0.00 0.17 0.34 -0.51 4.01 4.01 2djaA9 VAL 8 H 0.00 0.05 -0.13 -0.55 8.24 7.62 2djaA9 VAL 8 HA 0.00 0.00 0.15 -0.75 4.13 3.53 2djaA9 VAL 8 HB 0.00 -0.11 -0.07 -0.04 2.12 1.89 2djaA9 VAL 8 HG13 0.00 -0.02 -0.29 -0.04 0.97 0.62 2djaA9 VAL 8 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 2djaA9 GLU 9 H 0.00 -0.08 -0.64 -0.55 8.60 7.34 2djaA9 GLU 9 HA 0.00 0.10 0.45 -0.75 4.29 4.09 2djaA9 GLU 9 HB2 0.00 0.02 0.00 -0.04 2.09 2.07 2djaA9 GLU 9 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 2djaA9 GLU 9 HG2 0.01 -0.29 0.02 -0.04 2.34 2.03 2djaA9 GLU 9 HG3 0.00 0.08 -0.09 -0.04 2.34 2.30 2djaA9 PRO 10 HA 0.00 0.10 0.38 -0.51 4.44 4.41 2djaA9 PRO 10 HB2 0.00 -0.06 0.14 -0.04 2.28 2.32 2djaA9 PRO 10 HB3 0.00 0.02 0.14 -0.04 2.02 2.13 2djaA9 PRO 10 HG2 0.00 0.08 -0.05 -0.04 2.03 2.02 2djaA9 PRO 10 HG3 0.00 -0.00 0.06 -0.04 2.03 2.04 2djaA9 PRO 10 HD2 0.00 0.07 0.14 -0.04 3.68 3.85 2djaA9 PRO 10 HD3 0.00 0.17 0.19 -0.04 3.65 3.98 2djaA9 VAL 11 H 0.00 0.03 0.11 -0.55 8.24 7.84 2djaA9 VAL 11 HA 0.00 0.01 0.36 -0.75 4.13 3.75 2djaA9 VAL 11 HB -0.00 -0.06 0.16 -0.04 2.12 2.18 2djaA9 VAL 11 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.93 2djaA9 VAL 11 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 2djaA9 PRO 12 HA 0.01 0.13 0.40 -0.51 4.44 4.47 2djaA9 PRO 12 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.19 2djaA9 PRO 12 HB3 0.01 0.10 0.06 -0.04 2.02 2.15 2djaA9 PRO 12 HG2 0.01 -0.04 -0.06 -0.04 2.03 1.90 2djaA9 PRO 12 HG3 0.01 -0.01 0.00 -0.04 2.03 1.99 2djaA9 PRO 12 HD2 0.00 -0.00 0.17 -0.04 3.68 3.80 2djaA9 PRO 12 HD3 0.00 0.20 0.06 -0.04 3.65 3.87 2djaA9 ASP 13 H 0.01 0.15 0.10 -0.55 8.40 8.11 2djaA9 ASP 13 HA 0.00 0.15 0.90 -0.75 4.63 4.93 2djaA9 ASP 13 HB2 0.00 -0.02 0.12 -0.04 2.71 2.77 2djaA9 ASP 13 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 2djaA9 THR 14 H 0.01 0.16 0.06 -0.55 8.28 7.96 2djaA9 THR 14 HA 0.04 -0.01 0.28 -0.75 4.39 3.95 2djaA9 THR 14 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 2djaA9 THR 14 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 2djaA9 HIS 15 H 0.12 0.08 0.13 -0.55 8.41 8.19 2djaA9 HIS 15 HA 0.00 0.13 0.60 -0.75 4.63 4.60 2djaA9 HIS 15 HB2 0.00 0.03 0.14 -0.04 3.26 3.38 2djaA9 HIS 15 HB3 0.00 -0.04 0.22 -0.04 3.20 3.34 2djaA9 HIS 15 HD2 0.00 -0.04 -0.13 -0.04 6.97 6.76 2djaA9 HIS 15 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2djaA9 LEU 16 H -0.15 0.33 0.25 -0.55 8.37 8.26 2djaA9 LEU 16 HA -0.03 0.17 0.85 -0.75 4.35 4.59 2djaA9 LEU 16 HB2 -0.02 -0.00 -0.03 -0.04 1.64 1.55 2djaA9 LEU 16 HB3 -0.01 0.00 -0.29 -0.04 1.64 1.30 2djaA9 LEU 16 HG -0.06 -0.00 -0.09 -0.04 1.64 1.44 2djaA9 LEU 16 HD13 -0.03 -0.01 -0.58 -0.04 0.93 0.27 2djaA9 LEU 16 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 2djaA9 ARG 17 H -0.03 0.20 0.08 -0.55 8.46 8.15 2djaA9 ARG 17 HA -0.08 0.10 0.90 -0.75 4.34 4.51 2djaA9 ARG 17 HB2 -0.02 0.02 0.01 -0.04 1.90 1.87 2djaA9 ARG 17 HB3 -0.01 0.02 0.18 -0.04 1.80 1.95 2djaA9 ARG 17 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.61 2djaA9 ARG 17 HG3 -0.02 0.02 -0.23 -0.04 1.67 1.39 2djaA9 ARG 17 HD2 -0.04 0.00 0.04 -0.04 3.22 3.18 2djaA9 ARG 17 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 2djaA9 GLY 18 H -0.04 0.04 0.13 -0.55 8.43 8.01 2djaA9 GLY 18 HA2 -0.01 0.01 0.21 -0.51 4.01 3.71 2djaA9 GLY 18 HA3 -0.01 0.22 0.82 -0.51 4.01 4.53 2djaA9 ILE 19 H -0.03 -0.05 0.15 -0.55 8.25 7.77 2djaA9 ILE 19 HA -0.02 0.15 0.53 -0.75 4.18 4.09 2djaA9 ILE 19 HB -0.02 -0.10 0.16 -0.04 1.89 1.88 2djaA9 ILE 19 HG12 -0.05 -0.10 0.10 -0.04 1.49 1.39 2djaA9 ILE 19 HG13 -0.04 0.04 0.06 -0.04 1.21 1.23 2djaA9 ILE 19 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.82 2djaA9 ILE 19 HD13 -0.04 0.03 -0.05 -0.04 0.88 0.79 2djaA9 THR 20 H -0.01 -0.02 -0.00 -0.55 8.28 7.70 2djaA9 THR 20 HA 0.01 -0.04 0.18 -0.75 4.39 3.79 2djaA9 THR 20 HB 0.02 -0.02 -0.11 -0.04 4.32 4.17 2djaA9 THR 20 HG23 0.01 0.04 -0.21 -0.04 1.22 1.02 2djaA9 CYS 21 H 0.04 0.23 0.09 -0.55 8.50 8.31 2djaA9 CYS 21 HA 0.03 0.10 0.52 -0.75 4.58 4.48 2djaA9 CYS 21 HB2 0.07 -0.08 0.16 -0.04 2.97 3.08 2djaA9 CYS 21 HB3 0.12 0.26 0.31 -0.04 2.97 3.61 2djaA9 LEU 22 H 0.02 0.14 0.12 -0.55 8.37 8.10 2djaA9 LEU 22 HA -0.00 0.15 0.26 -0.75 4.35 4.00 2djaA9 LEU 22 HB2 0.00 -0.20 0.19 -0.04 1.64 1.59 2djaA9 LEU 22 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 2djaA9 LEU 22 HG 0.01 0.01 0.13 -0.04 1.64 1.75 2djaA9 LEU 22 HD13 0.02 0.01 0.06 -0.04 0.93 0.98 2djaA9 LEU 22 HD23 0.00 0.03 0.01 -0.04 0.89 0.90 2djaA9 ASP 23 H -0.05 0.04 -0.01 -0.55 8.40 7.83 2djaA9 ASP 23 HA -0.15 0.12 0.35 -0.75 4.63 4.20 2djaA9 ASP 23 HB2 -0.14 0.00 0.12 -0.04 2.71 2.65 2djaA9 ASP 23 HB3 -0.59 -0.12 0.03 -0.04 2.70 1.98 2djaA9 HIS 24 H -0.08 -0.05 -0.37 -0.55 8.41 7.36 2djaA9 HIS 24 HA 0.00 0.24 0.89 -0.75 4.63 5.01 2djaA9 HIS 24 HB2 0.00 -0.07 0.20 -0.04 3.26 3.35 2djaA9 HIS 24 HB3 0.00 0.02 0.06 -0.04 3.20 3.25 2djaA9 HIS 24 HD2 0.00 0.12 -0.10 -0.04 6.97 6.94 2djaA9 HIS 24 HE1 0.01 -0.03 -0.24 -0.04 7.75 7.44 2djaA9 GLU 25 H 0.04 0.25 0.01 -0.55 8.60 8.36 2djaA9 GLU 25 HA 0.03 0.21 0.46 -0.75 4.29 4.23 2djaA9 GLU 25 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 2djaA9 GLU 25 HB3 0.01 0.13 0.05 -0.04 1.99 2.14 2djaA9 GLU 25 HG2 0.02 -0.07 -0.04 -0.04 2.34 2.22 2djaA9 GLU 25 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 2djaA9 ASN 26 H 0.07 0.06 -0.92 -0.55 8.53 7.20 2djaA9 ASN 26 HA 0.02 0.25 0.84 -0.75 4.76 5.11 2djaA9 ASN 26 HB2 0.03 -0.09 -0.03 -0.04 2.88 2.75 2djaA9 ASN 26 HB3 0.01 0.05 0.01 -0.04 2.79 2.82 2djaA9 ASN 26 HD21 0.08 -0.14 -0.17 -0.04 7.03 6.76 2djaA9 ASN 26 HD22 0.04 0.09 -0.14 -0.04 7.74 7.69 2djaA9 GLU 27 H 0.05 0.00 0.05 -0.55 8.60 8.16 2djaA9 GLU 27 HA 0.00 0.23 0.85 -0.75 4.29 4.61 2djaA9 GLU 27 HB2 -0.03 -0.10 0.18 -0.04 2.09 2.10 2djaA9 GLU 27 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.96 2djaA9 GLU 27 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.19 2djaA9 GLU 27 HG3 -0.10 -0.09 0.03 -0.04 2.34 2.14 2djaA9 LYS 28 H 0.00 0.23 0.14 -0.55 8.42 8.24 2djaA9 LYS 28 HA 0.01 0.00 0.46 -0.75 4.32 4.05 2djaA9 LYS 28 HB2 0.00 -0.02 0.09 -0.04 1.87 1.91 2djaA9 LYS 28 HB3 0.00 0.16 -0.09 -0.04 1.79 1.82 2djaA9 LYS 28 HG2 0.00 -0.05 -0.17 -0.04 1.46 1.20 2djaA9 LYS 28 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 2djaA9 LYS 28 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 2djaA9 LYS 28 HD3 -0.00 0.05 -0.10 -0.04 1.68 1.59 2djaA9 LYS 28 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.95 2djaA9 LYS 28 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2djaA9 VAL 29 H 0.02 0.22 0.07 -0.55 8.24 7.99 2djaA9 VAL 29 HA 0.02 -0.22 0.04 -0.75 4.13 3.22 2djaA9 VAL 29 HB 0.02 0.10 -0.12 -0.04 2.12 2.07 2djaA9 VAL 29 HG13 0.02 -0.07 -0.16 -0.04 0.97 0.72 2djaA9 VAL 29 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 2djaA9 ASN 30 H 0.01 -0.03 0.40 -0.55 8.53 8.36 2djaA9 ASN 30 HA 0.01 0.25 0.91 -0.75 4.76 5.17 2djaA9 ASN 30 HB2 0.00 -0.02 0.23 -0.04 2.88 3.05 2djaA9 ASN 30 HB3 0.00 0.12 0.03 -0.04 2.79 2.90 2djaA9 ASN 30 HD21 -0.00 0.07 0.05 -0.04 7.03 7.10 2djaA9 ASN 30 HD22 -0.01 -0.08 0.00 -0.04 7.74 7.62 2djaA9 MET 31 H 0.02 0.48 0.20 -0.55 8.47 8.62 2djaA9 MET 31 HA 0.04 0.12 0.73 -0.75 4.52 4.65 2djaA9 MET 31 HB2 0.00 -0.02 -0.24 -0.04 2.15 1.85 2djaA9 MET 31 HB3 0.00 -0.05 -0.21 -0.04 2.03 1.74 2djaA9 MET 31 HG2 0.01 -0.02 -0.09 -0.04 2.63 2.49 2djaA9 MET 31 HG3 0.01 0.05 -0.32 -0.04 2.56 2.26 2djaA9 MET 31 HE3 -0.00 -0.00 -0.25 -0.04 2.10 1.81 2djaA9 TYR 32 H 0.10 0.27 -0.07 -0.55 8.29 8.03 2djaA9 TYR 32 HA -0.04 0.16 0.94 -0.75 4.56 4.87 2djaA9 TYR 32 HB2 -0.02 0.03 -0.12 -0.04 3.06 2.91 2djaA9 TYR 32 HB3 -0.02 0.20 0.10 -0.04 2.98 3.22 2djaA9 TYR 32 HD2 -0.02 0.01 -0.23 -0.04 7.15 6.87 2djaA9 TYR 32 HE2 -0.01 0.07 -0.22 -0.04 6.85 6.65 2djaA9 CYS 33 H -0.17 0.59 0.17 -0.55 8.50 8.54 2djaA9 CYS 33 HA -0.19 -0.03 0.37 -0.75 4.58 3.97 2djaA9 CYS 33 HB2 -0.21 0.00 -0.03 -0.04 2.97 2.69 2djaA9 CYS 33 HB3 -0.28 0.22 0.11 -0.04 2.97 2.98 2djaA9 VAL 34 H -0.29 0.48 0.32 -0.55 8.24 8.20 2djaA9 VAL 34 HA -0.55 0.09 0.42 -0.75 4.13 3.33 2djaA9 VAL 34 HB -0.11 0.07 0.26 -0.04 2.12 2.30 2djaA9 VAL 34 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 2djaA9 VAL 34 HG23 -0.10 0.00 0.10 -0.04 0.95 0.91 2djaA9 SER 35 H -0.10 0.05 -0.04 -0.55 8.46 7.82 2djaA9 SER 35 HA -0.10 0.10 0.35 -0.75 4.49 4.08 2djaA9 SER 35 HB2 -0.20 -0.19 0.14 -0.04 3.95 3.66 2djaA9 SER 35 HB3 -0.04 -0.07 0.00 -0.04 3.93 3.78 2djaA9 ASP 36 H -0.01 -0.00 -0.41 -0.55 8.40 7.43 2djaA9 ASP 36 HA 0.01 0.26 0.84 -0.75 4.63 4.98 2djaA9 ASP 36 HB2 0.07 0.03 0.12 -0.04 2.71 2.89 2djaA9 ASP 36 HB3 0.08 0.02 -0.03 -0.04 2.70 2.73 2djaA9 ASP 37 H -0.10 0.50 -0.41 -0.55 8.40 7.84 2djaA9 ASP 37 HA -0.19 0.01 0.29 -0.75 4.63 3.98 2djaA9 ASP 37 HB2 0.11 0.03 -0.04 -0.04 2.71 2.77 2djaA9 ASP 37 HB3 0.30 -0.06 0.13 -0.04 2.70 3.04 2djaA9 GLN 38 H -0.13 0.27 -0.29 -0.55 8.47 7.78 2djaA9 GLN 38 HA 0.08 0.21 0.96 -0.75 4.36 4.86 2djaA9 GLN 38 HB2 0.01 0.22 -0.10 -0.04 2.15 2.24 2djaA9 GLN 38 HB3 -0.14 -0.15 -0.09 -0.04 2.02 1.60 2djaA9 GLN 38 HG2 0.00 -0.07 0.00 -0.04 2.40 2.29 2djaA9 GLN 38 HG3 -0.01 -0.02 0.11 -0.04 2.39 2.43 2djaA9 GLN 38 HE21 0.05 -0.05 0.01 -0.04 6.97 6.94 2djaA9 GLN 38 HE22 0.03 0.00 0.03 -0.04 7.69 7.71 2djaA9 LEU 39 H 0.04 0.19 0.17 -0.55 8.37 8.22 2djaA9 LEU 39 HA 0.08 0.13 0.79 -0.75 4.35 4.60 2djaA9 LEU 39 HB2 0.03 -0.02 0.18 -0.04 1.64 1.79 2djaA9 LEU 39 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 2djaA9 LEU 39 HG 0.08 -0.02 -0.02 -0.04 1.64 1.64 2djaA9 LEU 39 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2djaA9 LEU 39 HD23 0.06 0.04 -0.06 -0.04 0.89 0.88 2djaA9 ILE 40 H -0.01 0.69 0.32 -0.55 8.25 8.70 2djaA9 ILE 40 HA -0.01 0.13 0.83 -0.75 4.18 4.36 2djaA9 ILE 40 HB -0.01 -0.15 0.08 -0.04 1.89 1.76 2djaA9 ILE 40 HG12 -0.13 -0.05 -0.19 -0.04 1.49 1.08 2djaA9 ILE 40 HG13 -0.03 -0.04 -0.32 -0.04 1.21 0.77 2djaA9 ILE 40 HG23 -0.46 0.00 -0.39 -0.04 0.93 0.04 2djaA9 ILE 40 HD13 -0.02 -0.00 -0.24 -0.04 0.88 0.59 2djaA9 CYS 41 H 0.06 0.07 0.14 -0.55 8.50 8.21 2djaA9 CYS 41 HA 0.01 0.01 0.92 -0.75 4.58 4.76 2djaA9 CYS 41 HB2 -0.00 0.01 -0.07 -0.04 2.97 2.87 2djaA9 CYS 41 HB3 0.04 0.17 -0.13 -0.04 2.97 3.01 2djaA9 ALA 42 H -0.02 0.24 0.10 -0.55 8.40 8.17 2djaA9 ALA 42 HA -0.02 0.19 0.39 -0.75 4.34 4.14 2djaA9 ALA 42 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 2djaA9 LEU 43 H -0.13 0.13 -0.03 -0.55 8.37 7.79 2djaA9 LEU 43 HA -0.12 0.11 0.37 -0.75 4.35 3.95 2djaA9 LEU 43 HB2 -0.84 -0.08 0.02 -0.04 1.64 0.70 2djaA9 LEU 43 HB3 -0.57 0.11 -0.07 -0.04 1.64 1.07 2djaA9 LEU 43 HG -0.20 -0.06 0.06 -0.04 1.64 1.41 2djaA9 LEU 43 HD13 -0.33 0.02 -0.01 -0.04 0.93 0.57 2djaA9 LEU 43 HD23 -0.12 0.04 -0.01 -0.04 0.89 0.76 2djaA9 CYS 44 H -0.03 -0.01 -0.51 -0.55 8.50 7.40 2djaA9 CYS 44 HA 0.22 -0.02 0.27 -0.75 4.58 4.31 2djaA9 CYS 44 HB2 0.09 0.00 0.07 -0.04 2.97 3.09 2djaA9 CYS 44 HB3 0.15 0.09 -0.07 -0.04 2.97 3.10 2djaA9 LYS 45 H 0.01 0.27 -0.62 -0.55 8.42 7.53 2djaA9 LYS 45 HA 0.01 0.32 0.48 -0.75 4.32 4.38 2djaA9 LYS 45 HB2 0.01 -0.09 -0.03 -0.04 1.87 1.71 2djaA9 LYS 45 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 2djaA9 LYS 45 HG2 0.02 0.22 0.15 -0.04 1.46 1.81 2djaA9 LYS 45 HG3 0.01 -0.13 -0.02 -0.04 1.46 1.28 2djaA9 LYS 45 HD2 0.00 -0.06 -0.10 -0.04 1.69 1.49 2djaA9 LYS 45 HD3 0.01 0.10 0.10 -0.04 1.68 1.85 2djaA9 LYS 45 HE2 0.01 -0.11 0.03 -0.04 2.99 2.88 2djaA9 LYS 45 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2djaA9 LEU 46 H -0.02 0.39 0.07 -0.55 8.37 8.26 2djaA9 LEU 46 HA -0.01 0.11 0.49 -0.75 4.35 4.18 2djaA9 LEU 46 HB2 -0.04 -0.16 0.15 -0.04 1.64 1.55 2djaA9 LEU 46 HB3 -0.03 0.03 0.01 -0.04 1.64 1.61 2djaA9 LEU 46 HG -0.02 0.05 0.00 -0.04 1.64 1.64 2djaA9 LEU 46 HD13 -0.02 -0.08 -0.08 -0.04 0.93 0.71 2djaA9 LEU 46 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 2djaA9 VAL 47 H -0.02 0.18 0.08 -0.55 8.24 7.93 2djaA9 VAL 47 HA -0.00 0.27 0.83 -0.75 4.13 4.47 2djaA9 VAL 47 HB 0.01 0.01 0.17 -0.04 2.12 2.27 2djaA9 VAL 47 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 2djaA9 VAL 47 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.84 2djaA9 GLY 48 H 0.01 0.16 -0.56 -0.55 8.43 7.49 2djaA9 GLY 48 HA2 0.06 0.17 0.77 -0.51 4.01 4.50 2djaA9 GLY 48 HA3 0.09 -0.15 0.28 -0.51 4.01 3.72 2djaA9 ARG 49 H -0.06 0.04 0.13 -0.55 8.46 8.02 2djaA9 ARG 49 HA -0.15 0.15 0.47 -0.75 4.34 4.06 2djaA9 ARG 49 HB2 -0.37 -0.09 0.16 -0.04 1.90 1.56 2djaA9 ARG 49 HB3 -0.42 0.04 -0.01 -0.04 1.80 1.37 2djaA9 ARG 49 HG2 -0.12 0.06 0.04 -0.04 1.67 1.61 2djaA9 ARG 49 HG3 -0.11 -0.03 0.05 -0.04 1.67 1.55 2djaA9 ARG 49 HD2 -0.11 -0.03 0.02 -0.04 3.22 3.07 2djaA9 ARG 49 HD3 -0.16 0.01 0.00 -0.04 3.22 3.03 2djaA9 HIS 50 H -0.23 0.04 -0.05 -0.55 8.41 7.62 2djaA9 HIS 50 HA -1.01 0.09 0.44 -0.75 4.63 3.39 2djaA9 HIS 50 HB2 -0.11 0.02 -0.05 -0.04 3.26 3.09 2djaA9 HIS 50 HB3 -0.18 -0.07 0.03 -0.04 3.20 2.94 2djaA9 HIS 50 HD2 0.07 -0.02 -0.09 -0.04 6.97 6.89 2djaA9 HIS 50 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 2djaA9 ARG 51 H -0.17 0.47 -0.88 -0.55 8.46 7.32 2djaA9 ARG 51 HA -0.01 0.22 0.71 -0.75 4.34 4.50 2djaA9 ARG 51 HB2 -0.01 0.10 0.01 -0.04 1.90 1.96 2djaA9 ARG 51 HB3 -0.03 -0.01 -0.21 -0.04 1.80 1.52 2djaA9 ARG 51 HG2 -0.06 0.12 0.08 -0.04 1.67 1.76 2djaA9 ARG 51 HG3 -0.02 -0.08 -0.03 -0.04 1.67 1.50 2djaA9 ARG 51 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2djaA9 ARG 51 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.15 2djaA9 ASP 52 H -0.02 0.16 0.01 -0.55 8.40 7.99 2djaA9 ASP 52 HA 0.05 0.24 0.79 -0.75 4.63 4.96 2djaA9 ASP 52 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2djaA9 ASP 52 HB3 0.11 -0.02 0.15 -0.04 2.70 2.90 2djaA9 HIS 53 H 0.13 0.27 -0.76 -0.55 8.41 7.51 2djaA9 HIS 53 HA 0.00 0.24 0.85 -0.75 4.63 4.96 2djaA9 HIS 53 HB2 0.06 0.13 -0.13 -0.04 3.26 3.27 2djaA9 HIS 53 HB3 0.01 -0.21 0.01 -0.04 3.20 2.96 2djaA9 HIS 53 HD2 0.00 0.07 -0.73 -0.04 6.97 6.27 2djaA9 HIS 53 HE1 0.03 0.02 -0.11 -0.04 7.75 7.65 2djaA9 GLN 54 H 0.02 0.05 0.08 -0.55 8.47 8.07 2djaA9 GLN 54 HA 0.01 0.27 0.80 -0.75 4.36 4.69 2djaA9 GLN 54 HB2 -0.02 0.07 0.06 -0.04 2.15 2.22 2djaA9 GLN 54 HB3 -0.04 -0.14 0.24 -0.04 2.02 2.04 2djaA9 GLN 54 HG2 -0.02 0.03 -0.12 -0.04 2.40 2.24 2djaA9 GLN 54 HG3 -0.01 0.06 0.01 -0.04 2.39 2.41 2djaA9 GLN 54 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 2djaA9 GLN 54 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 2djaA9 VAL 55 H 0.01 0.38 -0.03 -0.55 8.24 8.05 2djaA9 VAL 55 HA -0.08 -0.01 0.53 -0.75 4.13 3.81 2djaA9 VAL 55 HB -0.01 -0.09 -0.18 -0.04 2.12 1.80 2djaA9 VAL 55 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.74 2djaA9 VAL 55 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 2djaA9 ALA 56 H -0.03 0.46 0.15 -0.55 8.40 8.43 2djaA9 ALA 56 HA 0.03 0.16 0.95 -0.75 4.34 4.72 2djaA9 ALA 56 HB3 0.11 0.01 0.08 -0.04 1.41 1.57 2djaA9 SER 57 H 0.02 0.16 0.02 -0.55 8.46 8.12 2djaA9 SER 57 HA 0.02 -0.05 0.37 -0.75 4.49 4.08 2djaA9 SER 57 HB2 0.00 -0.01 0.10 -0.04 3.95 4.01 2djaA9 SER 57 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 2djaA9 LEU 58 H 0.02 0.21 0.25 -0.55 8.37 8.30 2djaA9 LEU 58 HA 0.02 0.15 0.54 -0.75 4.35 4.30 2djaA9 LEU 58 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 2djaA9 LEU 58 HB3 -0.00 0.02 -0.06 -0.04 1.64 1.55 2djaA9 LEU 58 HG 0.06 -0.13 -0.28 -0.04 1.64 1.24 2djaA9 LEU 58 HD13 0.02 -0.04 -0.29 -0.04 0.93 0.57 2djaA9 LEU 58 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.77 2djaA9 ASN 59 H -0.00 0.08 0.07 -0.55 8.53 8.14 2djaA9 ASN 59 HA -0.02 0.17 0.86 -0.75 4.76 5.01 2djaA9 ASN 59 HB2 -0.01 0.02 0.01 -0.04 2.88 2.85 2djaA9 ASN 59 HB3 -0.01 -0.04 0.11 -0.04 2.79 2.81 2djaA9 ASN 59 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 2djaA9 ASN 59 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.66 2djaA9 ASP 60 H -0.04 0.17 0.12 -0.55 8.40 8.09 2djaA9 ASP 60 HA -0.06 0.10 0.62 -0.75 4.63 4.53 2djaA9 ASP 60 HB2 -0.09 -0.01 0.07 -0.04 2.71 2.64 2djaA9 ASP 60 HB3 -0.09 -0.01 0.01 -0.04 2.70 2.57 2djaA9 ARG 61 H -0.11 0.25 0.18 -0.55 8.46 8.23 2djaA9 ARG 61 HA -0.30 -0.01 0.46 -0.75 4.34 3.73 2djaA9 ARG 61 HB2 -0.05 0.15 -0.27 -0.04 1.90 1.68 2djaA9 ARG 61 HB3 -0.03 0.04 -0.09 -0.04 1.80 1.67 2djaA9 ARG 61 HG2 0.00 -0.13 0.13 -0.04 1.67 1.64 2djaA9 ARG 61 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.63 2djaA9 ARG 61 HD2 0.04 0.04 -0.14 -0.04 3.22 3.12 2djaA9 ARG 61 HD3 0.13 -0.00 -0.19 -0.04 3.22 3.12 2djaA9 PHE 62 H -0.40 0.07 0.12 -0.55 8.34 7.58 2djaA9 PHE 62 HA 0.00 0.04 0.35 -0.75 4.62 4.26 2djaA9 PHE 62 HB2 0.00 0.04 0.04 -0.04 3.15 3.19 2djaA9 PHE 62 HB3 0.00 -0.03 0.19 -0.04 3.06 3.17 2djaA9 PHE 62 HD2 0.00 0.01 0.05 -0.04 7.28 7.30 2djaA9 PHE 62 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 2djaA9 PHE 62 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2djaA9 GLU 63 H 0.19 0.09 0.15 -0.55 8.60 8.49 2djaA9 GLU 63 HA 0.06 0.27 0.86 -0.75 4.29 4.73 2djaA9 GLU 63 HB2 0.06 0.00 -0.01 -0.04 2.09 2.10 2djaA9 GLU 63 HB3 0.04 -0.10 0.12 -0.04 1.99 2.01 2djaA9 GLU 63 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 2djaA9 GLU 63 HG3 0.04 0.03 -0.30 -0.04 2.34 2.08 2djaA9 LYS 64 H 0.03 0.17 0.08 -0.55 8.42 8.15 2djaA9 LYS 64 HA 0.02 0.07 0.51 -0.75 4.32 4.17 2djaA9 LYS 64 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 2djaA9 LYS 64 HB3 0.01 0.02 0.24 -0.04 1.79 2.02 2djaA9 LYS 64 HG2 0.01 0.00 -0.10 -0.04 1.46 1.33 2djaA9 LYS 64 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 2djaA9 LYS 64 HD2 0.01 -0.00 0.06 -0.04 1.69 1.72 2djaA9 LYS 64 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 2djaA9 LYS 64 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2djaA9 LYS 64 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2djaA9 LEU 65 H 0.01 0.41 0.16 -0.55 8.37 8.41 2djaA9 LEU 65 HA 0.01 0.24 0.82 -0.75 4.35 4.66 2djaA9 LEU 65 HB2 0.00 0.00 0.21 -0.04 1.64 1.82 2djaA9 LEU 65 HB3 0.02 0.03 -0.04 -0.04 1.64 1.60 2djaA9 LEU 65 HG 0.04 0.17 -0.21 -0.04 1.64 1.61 2djaA9 LEU 65 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 2djaA9 LEU 65 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.83 2djaA9 LYS 66 H -0.00 0.10 -0.10 -0.55 8.42 7.86 2djaA9 LYS 66 HA -0.02 0.23 0.91 -0.75 4.32 4.68 2djaA9 LYS 66 HB2 -0.01 -0.00 -0.04 -0.04 1.87 1.77 2djaA9 LYS 66 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.74 2djaA9 LYS 66 HG2 -0.05 0.05 0.02 -0.04 1.46 1.44 2djaA9 LYS 66 HG3 -0.04 -0.05 -0.16 -0.04 1.46 1.17 2djaA9 LYS 66 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.58 2djaA9 LYS 66 HD3 -0.03 0.06 0.01 -0.04 1.68 1.68 2djaA9 LYS 66 HE2 -0.08 0.01 0.02 -0.04 2.99 2.89 2djaA9 LYS 66 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.85 2djaA9 GLN 67 H -0.02 0.10 0.16 -0.55 8.47 8.16 2djaA9 GLN 67 HA -0.01 0.20 0.75 -0.75 4.36 4.55 2djaA9 GLN 67 HB2 -0.01 0.01 0.09 -0.04 2.15 2.19 2djaA9 GLN 67 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 2djaA9 GLN 67 HG2 -0.01 -0.01 -0.08 -0.04 2.40 2.26 2djaA9 GLN 67 HG3 -0.01 0.03 0.06 -0.04 2.39 2.44 2djaA9 GLN 67 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 2djaA9 GLN 67 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 2djaA9 THR 68 H -0.01 0.12 0.18 -0.55 8.28 8.02 2djaA9 THR 68 HA -0.01 0.17 0.60 -0.75 4.39 4.40 2djaA9 THR 68 HB -0.01 0.10 -0.18 -0.04 4.32 4.20 2djaA9 THR 68 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 2djaA9 LEU 69 H -0.00 0.27 0.12 -0.55 8.37 8.21 2djaA9 LEU 69 HA -0.01 0.08 0.63 -0.75 4.35 4.30 2djaA9 LEU 69 HB2 -0.00 0.08 0.02 -0.04 1.64 1.69 2djaA9 LEU 69 HB3 -0.01 0.04 -0.24 -0.04 1.64 1.39 2djaA9 LEU 69 HG -0.00 -0.06 -0.03 -0.04 1.64 1.51 2djaA9 LEU 69 HD13 0.00 0.03 -0.37 -0.04 0.93 0.56 2djaA9 LEU 69 HD23 0.00 0.00 -0.13 -0.04 0.89 0.73 2djaA9 GLU 70 H -0.00 0.14 0.12 -0.55 8.60 8.31 2djaA9 GLU 70 HA -0.00 0.13 0.78 -0.75 4.29 4.44 2djaA9 GLU 70 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.07 2djaA9 GLU 70 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 2djaA9 GLU 70 HG2 -0.00 0.23 -0.15 -0.04 2.34 2.38 2djaA9 GLU 70 HG3 -0.00 -0.13 0.12 -0.04 2.34 2.29 2djaA9 MET 71 H 0.00 0.09 0.15 -0.55 8.47 8.16 2djaA9 MET 71 HA 0.00 0.05 0.40 -0.75 4.52 4.22 2djaA9 MET 71 HB2 0.00 -0.03 0.15 -0.04 2.15 2.23 2djaA9 MET 71 HB3 0.00 0.03 -0.04 -0.04 2.03 1.97 2djaA9 MET 71 HG2 0.00 0.03 0.03 -0.04 2.63 2.65 2djaA9 MET 71 HG3 0.00 -0.01 0.07 -0.04 2.56 2.58 2djaA9 MET 71 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 2djaA9 ASN 72 H 0.00 0.22 0.21 -0.55 8.53 8.41 2djaA9 ASN 72 HA 0.00 0.08 0.77 -0.75 4.76 4.86 2djaA9 ASN 72 HB2 0.00 -0.02 0.07 -0.04 2.88 2.90 2djaA9 ASN 72 HB3 0.00 0.05 -0.14 -0.04 2.79 2.66 2djaA9 ASN 72 HD21 0.01 0.04 -0.05 -0.04 7.03 6.99 2djaA9 ASN 72 HD22 0.01 -0.07 -0.00 -0.04 7.74 7.64 2djaA9 LEU 73 H 0.00 0.09 0.12 -0.55 8.37 8.04 2djaA9 LEU 73 HA 0.00 0.04 0.34 -0.75 4.35 3.98 2djaA9 LEU 73 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 2djaA9 LEU 73 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 2djaA9 LEU 73 HG 0.00 -0.02 0.09 -0.04 1.64 1.67 2djaA9 LEU 73 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2djaA9 LEU 73 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2djaA9 THR 74 H 0.00 0.16 0.11 -0.55 8.28 8.01 2djaA9 THR 74 HA 0.01 0.15 0.88 -0.75 4.39 4.68 2djaA9 THR 74 HB 0.01 0.02 -0.01 -0.04 4.32 4.30 2djaA9 THR 74 HG23 0.01 0.08 -0.17 -0.04 1.22 1.10 2djaA9 ASN 75 H 0.01 0.18 0.06 -0.55 8.53 8.23 2djaA9 ASN 75 HA 0.00 0.05 0.27 -0.75 4.76 4.33 2djaA9 ASN 75 HB2 0.00 0.08 0.04 -0.04 2.88 2.97 2djaA9 ASN 75 HB3 0.00 0.04 0.11 -0.04 2.79 2.91 2djaA9 ASN 75 HD21 0.01 0.03 0.05 -0.04 7.03 7.07 2djaA9 ASN 75 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2djaA9 LEU 76 H 0.00 -0.06 -0.42 -0.55 8.37 7.35 2djaA9 LEU 76 HA 0.00 0.09 0.46 -0.75 4.35 4.15 2djaA9 LEU 76 HB2 0.00 -0.11 0.03 -0.04 1.64 1.53 2djaA9 LEU 76 HB3 0.00 -0.02 0.10 -0.04 1.64 1.68 2djaA9 LEU 76 HG 0.00 0.03 -0.02 -0.04 1.64 1.60 2djaA9 LEU 76 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2djaA9 LEU 76 HD23 0.00 -0.00 -0.24 -0.04 0.89 0.61 2djaA9 VAL 77 H 0.00 0.25 0.27 -0.55 8.24 8.21 2djaA9 VAL 77 HA 0.00 -0.03 0.47 -0.75 4.13 3.82 2djaA9 VAL 77 HB 0.00 0.11 -0.17 -0.04 2.12 2.02 2djaA9 VAL 77 HG13 0.00 0.06 -0.13 -0.04 0.97 0.86 2djaA9 VAL 77 HG23 0.00 -0.02 0.03 -0.04 0.95 0.92 2djaA9 LYS 78 H 0.00 0.10 0.14 -0.55 8.42 8.11 2djaA9 LYS 78 HA 0.00 0.10 0.74 -0.75 4.32 4.41 2djaA9 LYS 78 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 2djaA9 LYS 78 HB3 0.00 -0.06 0.09 -0.04 1.79 1.78 2djaA9 LYS 78 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 2djaA9 LYS 78 HG3 0.00 0.22 -0.17 -0.04 1.46 1.47 2djaA9 LYS 78 HD2 0.00 0.03 -0.03 -0.04 1.69 1.64 2djaA9 LYS 78 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.59 2djaA9 LYS 78 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 2djaA9 LYS 78 HE3 0.00 -0.03 -0.31 -0.04 2.99 2.61 2djaA9 SER 79 H 0.00 0.05 0.21 -0.55 8.46 8.17 2djaA9 SER 79 HA 0.00 0.21 0.74 -0.75 4.49 4.69 2djaA9 SER 79 HB2 0.01 -0.00 0.16 -0.04 3.95 4.08 2djaA9 SER 79 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 2djaA9 GLY 80 H 0.01 0.26 0.21 -0.55 8.43 8.36 2djaA9 GLY 80 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 2djaA9 GLY 80 HA3 0.00 0.17 0.47 -0.51 4.01 4.14 2djaA9 PRO 81 HA 0.01 0.09 0.40 -0.51 4.44 4.43 2djaA9 PRO 81 HB2 0.00 0.13 0.05 -0.04 2.28 2.42 2djaA9 PRO 81 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2djaA9 PRO 81 HG2 0.00 0.04 -0.15 -0.04 2.03 1.88 2djaA9 PRO 81 HG3 0.00 -0.10 0.07 -0.04 2.03 1.96 2djaA9 PRO 81 HD2 0.00 0.14 0.02 -0.04 3.68 3.80 2djaA9 PRO 81 HD3 0.00 0.13 0.18 -0.04 3.65 3.92 2djaA9 SER 82 H 0.00 0.07 0.13 -0.55 8.46 8.12 2djaA9 SER 82 HA 0.00 0.39 0.77 -0.75 4.49 4.89 2djaA9 SER 82 HB2 0.00 -0.08 0.11 -0.04 3.95 3.94 2djaA9 SER 82 HB3 0.00 0.03 -0.04 -0.04 3.93 3.88 2djaA9 SER 83 H 0.00 0.50 0.12 -0.55 8.46 8.54 2djaA9 SER 83 HA 0.00 0.06 0.49 -0.75 4.49 4.28 2djaA9 SER 83 HB2 0.00 0.01 -0.17 -0.04 3.95 3.75 2djaA9 SER 83 HB3 0.00 -0.12 0.06 -0.04 3.93 3.84 2djaA9 GLY 84 H 0.00 0.07 0.03 -0.55 8.43 7.98 2djaA9 GLY 84 HA2 0.00 0.17 0.36 -0.51 4.01 4.03 2djaA9 GLY 84 HA3 0.00 0.03 0.18 -0.51 4.01 3.72