============================================================================= 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 -9.556 -19.747 -14.676 -99.200 -91.000 HIS 24 0.900 -9.813 0.523 -7.039 -99.200 -91.000 TYR 32 0.840 6.163 -4.704 -10.626 -99.200 -91.000 HIS 50 0.900 0.131 1.287 -5.067 -99.200 -91.000 HIS 53 0.900 3.592 4.714 -4.342 -99.200 -91.000 PHE 62 1.000 -3.345 -2.855 -30.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djaA17 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2djaA17 GLY 1 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 2djaA17 SER 2 H 0.00 0.20 0.11 -0.55 8.46 8.23 2djaA17 SER 2 HA 0.00 0.16 0.84 -0.75 4.49 4.74 2djaA17 SER 2 HB2 0.00 0.09 -0.12 -0.04 3.95 3.88 2djaA17 SER 2 HB3 0.00 0.00 0.00 -0.04 3.93 3.90 2djaA17 SER 3 H 0.00 0.13 0.16 -0.55 8.46 8.20 2djaA17 SER 3 HA 0.00 0.14 0.65 -0.75 4.49 4.53 2djaA17 SER 3 HB2 0.00 0.06 0.04 -0.04 3.95 4.00 2djaA17 SER 3 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 2djaA17 GLY 4 H 0.00 -0.07 0.05 -0.55 8.43 7.86 2djaA17 GLY 4 HA2 0.00 -0.03 0.30 -0.51 4.01 3.77 2djaA17 GLY 4 HA3 0.00 0.21 0.58 -0.51 4.01 4.29 2djaA17 SER 5 H 0.00 0.13 0.18 -0.55 8.46 8.22 2djaA17 SER 5 HA 0.00 0.22 0.93 -0.75 4.49 4.89 2djaA17 SER 5 HB2 0.00 -0.04 -0.01 -0.04 3.95 3.85 2djaA17 SER 5 HB3 0.00 0.00 -0.02 -0.04 3.93 3.87 2djaA17 SER 6 H 0.00 0.24 0.16 -0.55 8.46 8.31 2djaA17 SER 6 HA 0.00 0.04 0.59 -0.75 4.49 4.37 2djaA17 SER 6 HB2 0.00 -0.03 -0.11 -0.04 3.95 3.77 2djaA17 SER 6 HB3 0.00 0.09 -0.00 -0.04 3.93 3.99 2djaA17 GLY 7 H 0.00 0.12 0.13 -0.55 8.43 8.14 2djaA17 GLY 7 HA2 0.00 0.21 0.88 -0.51 4.01 4.59 2djaA17 GLY 7 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 2djaA17 VAL 8 H 0.00 0.22 0.17 -0.55 8.24 8.08 2djaA17 VAL 8 HA 0.01 0.13 0.70 -0.75 4.13 4.21 2djaA17 VAL 8 HB 0.00 0.09 -0.18 -0.04 2.12 1.99 2djaA17 VAL 8 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.90 2djaA17 VAL 8 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 2djaA17 GLU 9 H 0.01 0.25 0.15 -0.55 8.60 8.46 2djaA17 GLU 9 HA 0.00 0.18 0.83 -0.75 4.29 4.54 2djaA17 GLU 9 HB2 0.01 -0.06 -0.03 -0.04 2.09 1.96 2djaA17 GLU 9 HB3 0.00 0.13 -0.01 -0.04 1.99 2.07 2djaA17 GLU 9 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 2djaA17 GLU 9 HG3 0.00 0.06 0.10 -0.04 2.34 2.47 2djaA17 PRO 10 HA 0.00 0.04 0.47 -0.51 4.44 4.45 2djaA17 PRO 10 HB2 -0.00 0.03 -0.06 -0.04 2.28 2.20 2djaA17 PRO 10 HB3 0.00 0.02 0.08 -0.04 2.02 2.09 2djaA17 PRO 10 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 2djaA17 PRO 10 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 2djaA17 PRO 10 HD2 0.00 0.10 0.24 -0.04 3.68 3.98 2djaA17 PRO 10 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 2djaA17 VAL 11 H 0.01 0.17 0.20 -0.55 8.24 8.07 2djaA17 VAL 11 HA -0.00 0.20 0.92 -0.75 4.13 4.49 2djaA17 VAL 11 HB 0.03 -0.03 0.10 -0.04 2.12 2.18 2djaA17 VAL 11 HG13 0.03 0.02 -0.03 -0.04 0.97 0.94 2djaA17 VAL 11 HG23 0.02 0.05 -0.17 -0.04 0.95 0.81 2djaA17 PRO 12 HA -0.05 0.09 0.42 -0.51 4.44 4.40 2djaA17 PRO 12 HB2 -0.09 -0.08 0.03 -0.04 2.28 2.10 2djaA17 PRO 12 HB3 -0.04 0.07 0.09 -0.04 2.02 2.10 2djaA17 PRO 12 HG2 -0.09 -0.01 0.00 -0.04 2.03 1.89 2djaA17 PRO 12 HG3 -0.04 0.09 0.05 -0.04 2.03 2.08 2djaA17 PRO 12 HD2 -0.03 0.11 0.22 -0.04 3.68 3.94 2djaA17 PRO 12 HD3 -0.02 0.20 0.13 -0.04 3.65 3.91 2djaA17 ASP 13 H -0.08 0.17 0.08 -0.55 8.40 8.02 2djaA17 ASP 13 HA -0.29 0.23 0.88 -0.75 4.63 4.70 2djaA17 ASP 13 HB2 -0.03 0.06 0.06 -0.04 2.71 2.75 2djaA17 ASP 13 HB3 -0.04 0.01 0.20 -0.04 2.70 2.84 2djaA17 THR 14 H -0.26 0.20 -0.41 -0.55 8.28 7.26 2djaA17 THR 14 HA -0.07 0.19 0.67 -0.75 4.39 4.42 2djaA17 THR 14 HB -0.05 0.07 0.13 -0.04 4.32 4.44 2djaA17 THR 14 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.03 2djaA17 HIS 15 H -0.21 0.13 -0.67 -0.55 8.41 7.12 2djaA17 HIS 15 HA 0.00 0.10 0.40 -0.75 4.63 4.38 2djaA17 HIS 15 HB2 0.00 -0.06 0.09 -0.04 3.26 3.26 2djaA17 HIS 15 HB3 0.00 0.07 0.01 -0.04 3.20 3.24 2djaA17 HIS 15 HD2 0.00 0.03 -0.00 -0.04 6.97 6.95 2djaA17 HIS 15 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62 2djaA17 LEU 16 H 0.10 0.07 -0.03 -0.55 8.37 7.97 2djaA17 LEU 16 HA 0.04 -0.01 0.27 -0.75 4.35 3.89 2djaA17 LEU 16 HB2 0.02 0.12 -0.26 -0.04 1.64 1.49 2djaA17 LEU 16 HB3 0.02 -0.00 0.15 -0.04 1.64 1.77 2djaA17 LEU 16 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 2djaA17 LEU 16 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2djaA17 LEU 16 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.69 2djaA17 ARG 17 H 0.06 0.05 -0.40 -0.55 8.46 7.62 2djaA17 ARG 17 HA 0.03 0.04 0.58 -0.75 4.34 4.23 2djaA17 ARG 17 HB2 0.04 0.17 -0.03 -0.04 1.90 2.04 2djaA17 ARG 17 HB3 0.05 -0.06 -0.08 -0.04 1.80 1.68 2djaA17 ARG 17 HG2 0.03 -0.06 -0.07 -0.04 1.67 1.53 2djaA17 ARG 17 HG3 0.02 0.16 -0.35 -0.04 1.67 1.45 2djaA17 ARG 17 HD2 0.02 -0.01 0.02 -0.04 3.22 3.22 2djaA17 ARG 17 HD3 0.02 -0.09 0.14 -0.04 3.22 3.25 2djaA17 GLY 18 H 0.02 0.13 0.09 -0.55 8.43 8.12 2djaA17 GLY 18 HA2 0.00 0.01 0.52 -0.51 4.01 4.03 2djaA17 GLY 18 HA3 0.01 0.08 0.31 -0.51 4.01 3.89 2djaA17 ILE 19 H -0.01 0.08 0.20 -0.55 8.25 7.97 2djaA17 ILE 19 HA -0.01 0.02 0.42 -0.75 4.18 3.86 2djaA17 ILE 19 HB -0.01 0.02 0.09 -0.04 1.89 1.95 2djaA17 ILE 19 HG12 -0.06 -0.04 0.06 -0.04 1.49 1.41 2djaA17 ILE 19 HG13 -0.04 -0.00 0.15 -0.04 1.21 1.27 2djaA17 ILE 19 HG23 -0.01 0.02 0.02 -0.04 0.93 0.91 2djaA17 ILE 19 HD13 -0.05 0.01 0.06 -0.04 0.88 0.85 2djaA17 THR 20 H 0.00 0.05 0.11 -0.55 8.28 7.89 2djaA17 THR 20 HA 0.02 -0.01 0.37 -0.75 4.39 4.02 2djaA17 THR 20 HB 0.03 -0.08 -0.15 -0.04 4.32 4.08 2djaA17 THR 20 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 2djaA17 CYS 21 H 0.05 0.44 0.23 -0.55 8.50 8.67 2djaA17 CYS 21 HA 0.03 0.15 0.63 -0.75 4.58 4.64 2djaA17 CYS 21 HB2 0.07 -0.08 0.05 -0.04 2.97 2.97 2djaA17 CYS 21 HB3 0.13 0.20 0.24 -0.04 2.97 3.50 2djaA17 LEU 22 H 0.02 0.14 0.11 -0.55 8.37 8.10 2djaA17 LEU 22 HA -0.00 0.16 0.29 -0.75 4.35 4.04 2djaA17 LEU 22 HB2 0.00 -0.15 0.20 -0.04 1.64 1.66 2djaA17 LEU 22 HB3 -0.01 0.07 0.01 -0.04 1.64 1.66 2djaA17 LEU 22 HG 0.01 0.03 0.08 -0.04 1.64 1.71 2djaA17 LEU 22 HD13 0.02 0.01 0.05 -0.04 0.93 0.96 2djaA17 LEU 22 HD23 -0.00 0.02 0.00 -0.04 0.89 0.88 2djaA17 ASP 23 H -0.05 0.04 -0.00 -0.55 8.40 7.84 2djaA17 ASP 23 HA -0.14 0.14 0.38 -0.75 4.63 4.26 2djaA17 ASP 23 HB2 -0.15 0.02 0.11 -0.04 2.71 2.65 2djaA17 ASP 23 HB3 -0.57 -0.12 0.04 -0.04 2.70 2.01 2djaA17 HIS 24 H -0.07 -0.04 -0.37 -0.55 8.41 7.38 2djaA17 HIS 24 HA 0.00 0.24 0.90 -0.75 4.63 5.02 2djaA17 HIS 24 HB2 0.00 -0.05 0.23 -0.04 3.26 3.41 2djaA17 HIS 24 HB3 0.00 -0.01 0.11 -0.04 3.20 3.26 2djaA17 HIS 24 HD2 0.00 0.11 -0.07 -0.04 6.97 6.97 2djaA17 HIS 24 HE1 0.01 0.00 -0.13 -0.04 7.75 7.59 2djaA17 GLU 25 H 0.03 0.29 0.04 -0.55 8.60 8.42 2djaA17 GLU 25 HA 0.03 0.24 0.42 -0.75 4.29 4.23 2djaA17 GLU 25 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 2djaA17 GLU 25 HB3 0.01 0.12 0.09 -0.04 1.99 2.16 2djaA17 GLU 25 HG2 0.02 -0.02 0.03 -0.04 2.34 2.32 2djaA17 GLU 25 HG3 0.02 -0.01 -0.31 -0.04 2.34 2.00 2djaA17 ASN 26 H 0.08 -0.16 -0.74 -0.55 8.53 7.16 2djaA17 ASN 26 HA 0.02 0.27 0.83 -0.75 4.76 5.13 2djaA17 ASN 26 HB2 0.05 -0.09 0.02 -0.04 2.88 2.82 2djaA17 ASN 26 HB3 0.02 0.03 -0.02 -0.04 2.79 2.77 2djaA17 ASN 26 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 2djaA17 ASN 26 HD22 0.02 0.05 -0.04 -0.04 7.74 7.73 2djaA17 GLU 27 H 0.08 -0.04 -0.06 -0.55 8.60 8.03 2djaA17 GLU 27 HA -0.00 0.13 0.59 -0.75 4.29 4.25 2djaA17 GLU 27 HB2 0.02 0.00 0.20 -0.04 2.09 2.27 2djaA17 GLU 27 HB3 -0.05 -0.13 0.01 -0.04 1.99 1.79 2djaA17 GLU 27 HG2 -0.28 -0.08 0.06 -0.04 2.34 2.00 2djaA17 GLU 27 HG3 -0.09 0.06 0.04 -0.04 2.34 2.31 2djaA17 LYS 28 H 0.00 0.19 0.16 -0.55 8.42 8.22 2djaA17 LYS 28 HA 0.01 0.11 0.44 -0.75 4.32 4.14 2djaA17 LYS 28 HB2 0.01 -0.08 0.16 -0.04 1.87 1.93 2djaA17 LYS 28 HB3 0.01 0.13 -0.04 -0.04 1.79 1.84 2djaA17 LYS 28 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 2djaA17 LYS 28 HG3 0.01 0.03 -0.10 -0.04 1.46 1.36 2djaA17 LYS 28 HD2 0.01 0.05 0.19 -0.04 1.69 1.89 2djaA17 LYS 28 HD3 0.01 -0.06 0.09 -0.04 1.68 1.68 2djaA17 LYS 28 HE2 0.01 -0.04 0.05 -0.04 2.99 2.96 2djaA17 LYS 28 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98 2djaA17 VAL 29 H 0.02 0.25 0.08 -0.55 8.24 8.04 2djaA17 VAL 29 HA 0.01 -0.22 0.19 -0.75 4.13 3.35 2djaA17 VAL 29 HB 0.02 0.05 -0.08 -0.04 2.12 2.06 2djaA17 VAL 29 HG13 0.02 -0.04 -0.37 -0.04 0.97 0.54 2djaA17 VAL 29 HG23 0.01 0.05 -0.02 -0.04 0.95 0.95 2djaA17 ASN 30 H 0.00 -0.08 0.30 -0.55 8.53 8.20 2djaA17 ASN 30 HA 0.02 0.24 0.91 -0.75 4.76 5.17 2djaA17 ASN 30 HB2 0.01 0.05 0.29 -0.04 2.88 3.20 2djaA17 ASN 30 HB3 0.01 0.15 0.06 -0.04 2.79 2.97 2djaA17 ASN 30 HD21 0.01 0.07 0.10 -0.04 7.03 7.17 2djaA17 ASN 30 HD22 -0.00 -0.08 0.01 -0.04 7.74 7.63 2djaA17 MET 31 H 0.02 0.38 0.06 -0.55 8.47 8.38 2djaA17 MET 31 HA 0.04 0.19 0.42 -0.75 4.52 4.42 2djaA17 MET 31 HB2 -0.02 -0.07 -0.34 -0.04 2.15 1.68 2djaA17 MET 31 HB3 -0.02 -0.07 -0.20 -0.04 2.03 1.70 2djaA17 MET 31 HG2 0.01 -0.03 -0.09 -0.04 2.63 2.48 2djaA17 MET 31 HG3 0.01 0.18 -0.29 -0.04 2.56 2.42 2djaA17 MET 31 HE3 -0.01 0.01 -0.21 -0.04 2.10 1.84 2djaA17 TYR 32 H 0.08 0.13 -0.04 -0.55 8.29 7.92 2djaA17 TYR 32 HA -0.04 0.18 0.91 -0.75 4.56 4.86 2djaA17 TYR 32 HB2 -0.01 0.07 -0.12 -0.04 3.06 2.95 2djaA17 TYR 32 HB3 -0.01 0.04 0.04 -0.04 2.98 3.01 2djaA17 TYR 32 HD2 -0.01 -0.04 -0.18 -0.04 7.15 6.88 2djaA17 TYR 32 HE2 0.00 0.01 -0.18 -0.04 6.85 6.64 2djaA17 CYS 33 H -0.23 0.48 0.17 -0.55 8.50 8.37 2djaA17 CYS 33 HA -0.20 0.24 0.56 -0.75 4.58 4.42 2djaA17 CYS 33 HB2 -0.24 0.07 0.04 -0.04 2.97 2.79 2djaA17 CYS 33 HB3 -0.11 -0.15 0.09 -0.04 2.97 2.76 2djaA17 VAL 34 H -0.21 0.68 0.40 -0.55 8.24 8.56 2djaA17 VAL 34 HA -0.37 0.16 0.53 -0.75 4.13 3.69 2djaA17 VAL 34 HB -0.08 -0.10 0.23 -0.04 2.12 2.12 2djaA17 VAL 34 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 2djaA17 VAL 34 HG23 -0.06 0.04 0.02 -0.04 0.95 0.91 2djaA17 SER 35 H -0.08 0.06 0.13 -0.55 8.46 8.02 2djaA17 SER 35 HA -0.04 0.14 0.38 -0.75 4.49 4.21 2djaA17 SER 35 HB2 -0.09 0.09 0.01 -0.04 3.95 3.93 2djaA17 SER 35 HB3 -0.10 0.01 0.15 -0.04 3.93 3.94 2djaA17 ASP 36 H 0.03 -0.08 -0.27 -0.55 8.40 7.53 2djaA17 ASP 36 HA 0.06 0.16 0.46 -0.75 4.63 4.55 2djaA17 ASP 36 HB2 0.18 -0.13 -0.01 -0.04 2.71 2.72 2djaA17 ASP 36 HB3 0.17 0.04 -0.11 -0.04 2.70 2.75 2djaA17 ASP 37 H -0.13 -0.01 -0.56 -0.55 8.40 7.16 2djaA17 ASP 37 HA -0.08 0.16 0.35 -0.75 4.63 4.30 2djaA17 ASP 37 HB2 0.07 0.20 0.14 -0.04 2.71 3.07 2djaA17 ASP 37 HB3 0.15 -0.10 0.18 -0.04 2.70 2.90 2djaA17 GLN 38 H -0.06 0.06 -0.03 -0.55 8.47 7.90 2djaA17 GLN 38 HA 0.12 0.22 0.81 -0.75 4.36 4.75 2djaA17 GLN 38 HB2 0.07 0.14 -0.32 -0.04 2.15 2.00 2djaA17 GLN 38 HB3 0.04 -0.11 -0.16 -0.04 2.02 1.75 2djaA17 GLN 38 HG2 0.06 -0.04 -0.03 -0.04 2.40 2.35 2djaA17 GLN 38 HG3 0.05 -0.03 0.08 -0.04 2.39 2.44 2djaA17 GLN 38 HE21 0.04 -0.05 0.02 -0.04 6.97 6.93 2djaA17 GLN 38 HE22 0.04 0.03 0.03 -0.04 7.69 7.74 2djaA17 LEU 39 H 0.07 0.19 0.14 -0.55 8.37 8.23 2djaA17 LEU 39 HA 0.09 0.14 0.74 -0.75 4.35 4.57 2djaA17 LEU 39 HB2 0.03 -0.03 0.18 -0.04 1.64 1.79 2djaA17 LEU 39 HB3 0.03 0.08 0.06 -0.04 1.64 1.77 2djaA17 LEU 39 HG 0.07 -0.04 0.05 -0.04 1.64 1.67 2djaA17 LEU 39 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2djaA17 LEU 39 HD23 0.05 0.03 -0.05 -0.04 0.89 0.88 2djaA17 ILE 40 H -0.02 0.50 0.29 -0.55 8.25 8.46 2djaA17 ILE 40 HA -0.03 0.14 0.89 -0.75 4.18 4.43 2djaA17 ILE 40 HB -0.15 -0.15 0.08 -0.04 1.89 1.63 2djaA17 ILE 40 HG12 -0.24 -0.03 -0.17 -0.04 1.49 1.01 2djaA17 ILE 40 HG13 -0.10 -0.01 -0.37 -0.04 1.21 0.69 2djaA17 ILE 40 HG23 -0.61 0.06 -0.26 -0.04 0.93 0.08 2djaA17 ILE 40 HD13 -0.21 -0.00 -0.22 -0.04 0.88 0.42 2djaA17 CYS 41 H 0.00 0.06 0.13 -0.55 8.50 8.15 2djaA17 CYS 41 HA -0.01 0.10 0.89 -0.75 4.58 4.80 2djaA17 CYS 41 HB2 -0.02 -0.01 -0.11 -0.04 2.97 2.79 2djaA17 CYS 41 HB3 0.03 0.18 -0.12 -0.04 2.97 3.02 2djaA17 ALA 42 H -0.04 0.24 0.06 -0.55 8.40 8.12 2djaA17 ALA 42 HA -0.03 0.19 0.38 -0.75 4.34 4.13 2djaA17 ALA 42 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 2djaA17 LEU 43 H -0.15 0.12 -0.02 -0.55 8.37 7.77 2djaA17 LEU 43 HA -0.12 0.16 0.37 -0.75 4.35 4.01 2djaA17 LEU 43 HB2 -0.67 -0.09 0.07 -0.04 1.64 0.92 2djaA17 LEU 43 HB3 -0.56 0.06 -0.04 -0.04 1.64 1.06 2djaA17 LEU 43 HG -0.16 -0.01 0.05 -0.04 1.64 1.47 2djaA17 LEU 43 HD13 -0.26 0.02 0.00 -0.04 0.93 0.65 2djaA17 LEU 43 HD23 -0.09 0.03 0.01 -0.04 0.89 0.81 2djaA17 CYS 44 H -0.10 -0.01 -0.58 -0.55 8.50 7.27 2djaA17 CYS 44 HA 0.15 -0.00 0.40 -0.75 4.58 4.37 2djaA17 CYS 44 HB2 0.02 0.02 0.12 -0.04 2.97 3.08 2djaA17 CYS 44 HB3 0.08 0.08 -0.06 -0.04 2.97 3.03 2djaA17 LYS 45 H -0.02 0.31 -0.27 -0.55 8.42 7.89 2djaA17 LYS 45 HA 0.04 0.31 0.39 -0.75 4.32 4.31 2djaA17 LYS 45 HB2 -0.02 -0.12 0.01 -0.04 1.87 1.71 2djaA17 LYS 45 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.76 2djaA17 LYS 45 HG2 0.04 0.12 0.06 -0.04 1.46 1.63 2djaA17 LYS 45 HG3 0.01 -0.15 -0.02 -0.04 1.46 1.26 2djaA17 LYS 45 HD2 0.01 -0.09 -0.06 -0.04 1.69 1.51 2djaA17 LYS 45 HD3 0.03 0.43 0.23 -0.04 1.68 2.33 2djaA17 LYS 45 HE2 0.05 0.02 0.11 -0.04 2.99 3.13 2djaA17 LYS 45 HE3 0.02 -0.12 0.06 -0.04 2.99 2.91 2djaA17 LEU 46 H -0.02 0.35 -0.09 -0.55 8.37 8.06 2djaA17 LEU 46 HA -0.00 0.10 0.46 -0.75 4.35 4.15 2djaA17 LEU 46 HB2 -0.04 -0.14 0.15 -0.04 1.64 1.57 2djaA17 LEU 46 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.54 2djaA17 LEU 46 HG -0.01 0.05 0.00 -0.04 1.64 1.64 2djaA17 LEU 46 HD13 -0.02 -0.09 -0.12 -0.04 0.93 0.67 2djaA17 LEU 46 HD23 -0.03 -0.04 -0.09 -0.04 0.89 0.70 2djaA17 VAL 47 H -0.00 0.33 0.03 -0.55 8.24 8.04 2djaA17 VAL 47 HA 0.00 0.23 0.85 -0.75 4.13 4.45 2djaA17 VAL 47 HB 0.01 -0.02 -0.00 -0.04 2.12 2.07 2djaA17 VAL 47 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.73 2djaA17 VAL 47 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 2djaA17 GLY 48 H 0.03 0.24 0.13 -0.55 8.43 8.29 2djaA17 GLY 48 HA2 0.06 -0.03 0.31 -0.51 4.01 3.84 2djaA17 GLY 48 HA3 0.10 -0.11 0.47 -0.51 4.01 3.95 2djaA17 ARG 49 H -0.04 0.04 0.16 -0.55 8.46 8.07 2djaA17 ARG 49 HA -0.13 0.12 0.40 -0.75 4.34 3.98 2djaA17 ARG 49 HB2 -0.15 -0.03 0.16 -0.04 1.90 1.84 2djaA17 ARG 49 HB3 -0.50 -0.02 -0.02 -0.04 1.80 1.22 2djaA17 ARG 49 HG2 -0.11 0.04 0.09 -0.04 1.67 1.65 2djaA17 ARG 49 HG3 -0.14 0.00 0.03 -0.04 1.67 1.53 2djaA17 ARG 49 HD2 -0.33 -0.03 -0.13 -0.04 3.22 2.68 2djaA17 ARG 49 HD3 -0.17 0.01 0.11 -0.04 3.22 3.12 2djaA17 HIS 50 H -0.12 0.02 -0.55 -0.55 8.41 7.23 2djaA17 HIS 50 HA -0.96 0.05 0.38 -0.75 4.63 3.35 2djaA17 HIS 50 HB2 -0.11 0.06 -0.24 -0.04 3.26 2.93 2djaA17 HIS 50 HB3 -0.16 -0.07 -0.02 -0.04 3.20 2.90 2djaA17 HIS 50 HD2 -0.05 -0.05 -0.08 -0.04 6.97 6.74 2djaA17 HIS 50 HE1 0.00 0.02 -0.10 -0.04 7.75 7.63 2djaA17 ARG 51 H -0.13 0.37 -0.91 -0.55 8.46 7.24 2djaA17 ARG 51 HA 0.00 0.25 0.12 -0.75 4.34 3.95 2djaA17 ARG 51 HB2 -0.01 0.16 -0.01 -0.04 1.90 2.00 2djaA17 ARG 51 HB3 0.00 -0.15 0.10 -0.04 1.80 1.70 2djaA17 ARG 51 HG2 0.01 -0.09 -0.03 -0.04 1.67 1.51 2djaA17 ARG 51 HG3 0.02 0.00 -0.33 -0.04 1.67 1.32 2djaA17 ARG 51 HD2 0.00 0.19 -0.03 -0.04 3.22 3.34 2djaA17 ARG 51 HD3 0.00 -0.09 0.03 -0.04 3.22 3.12 2djaA17 ASP 52 H 0.10 0.10 -0.15 -0.55 8.40 7.90 2djaA17 ASP 52 HA 0.07 0.27 0.91 -0.75 4.63 5.13 2djaA17 ASP 52 HB2 0.05 0.02 -0.03 -0.04 2.71 2.71 2djaA17 ASP 52 HB3 0.08 -0.04 0.18 -0.04 2.70 2.88 2djaA17 HIS 53 H 0.17 0.43 -0.27 -0.55 8.41 8.20 2djaA17 HIS 53 HA 0.01 0.20 0.89 -0.75 4.63 4.97 2djaA17 HIS 53 HB2 0.11 0.11 -0.08 -0.04 3.26 3.36 2djaA17 HIS 53 HB3 0.05 -0.13 -0.04 -0.04 3.20 3.04 2djaA17 HIS 53 HD2 0.00 -0.02 -0.62 -0.04 6.97 6.29 2djaA17 HIS 53 HE1 -0.07 0.01 -0.09 -0.04 7.75 7.56 2djaA17 GLN 54 H -0.01 0.08 0.13 -0.55 8.47 8.13 2djaA17 GLN 54 HA 0.01 0.19 0.59 -0.75 4.36 4.40 2djaA17 GLN 54 HB2 -0.03 0.09 0.13 -0.04 2.15 2.30 2djaA17 GLN 54 HB3 -0.05 -0.21 0.29 -0.04 2.02 2.02 2djaA17 GLN 54 HG2 -0.03 -0.05 -0.14 -0.04 2.40 2.15 2djaA17 GLN 54 HG3 -0.01 0.10 -0.02 -0.04 2.39 2.41 2djaA17 GLN 54 HE21 -0.01 0.03 0.00 -0.04 6.97 6.96 2djaA17 GLN 54 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 2djaA17 VAL 55 H 0.01 0.35 0.26 -0.55 8.24 8.31 2djaA17 VAL 55 HA -0.06 0.20 0.78 -0.75 4.13 4.30 2djaA17 VAL 55 HB -0.01 -0.10 -0.16 -0.04 2.12 1.81 2djaA17 VAL 55 HG13 -0.02 0.03 -0.28 -0.04 0.97 0.65 2djaA17 VAL 55 HG23 0.01 0.03 0.06 -0.04 0.95 1.02 2djaA17 ALA 56 H 0.02 0.46 0.16 -0.55 8.40 8.50 2djaA17 ALA 56 HA 0.04 0.16 0.75 -0.75 4.34 4.53 2djaA17 ALA 56 HB3 0.14 0.02 0.13 -0.04 1.41 1.66 2djaA17 SER 57 H 0.02 0.30 -0.01 -0.55 8.46 8.22 2djaA17 SER 57 HA 0.02 0.06 0.40 -0.75 4.49 4.21 2djaA17 SER 57 HB2 0.02 -0.00 0.08 -0.04 3.95 4.00 2djaA17 SER 57 HB3 0.02 0.03 0.02 -0.04 3.93 3.95 2djaA17 LEU 58 H 0.02 0.32 0.22 -0.55 8.37 8.38 2djaA17 LEU 58 HA 0.01 0.15 0.93 -0.75 4.35 4.69 2djaA17 LEU 58 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.56 2djaA17 LEU 58 HB3 0.02 0.09 -0.05 -0.04 1.64 1.66 2djaA17 LEU 58 HG 0.02 0.03 0.12 -0.04 1.64 1.77 2djaA17 LEU 58 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 2djaA17 LEU 58 HD23 0.04 -0.03 -0.36 -0.04 0.89 0.50 2djaA17 ASN 59 H 0.01 0.31 0.18 -0.55 8.53 8.48 2djaA17 ASN 59 HA 0.03 0.08 0.61 -0.75 4.76 4.73 2djaA17 ASN 59 HB2 0.06 -0.07 0.17 -0.04 2.88 3.00 2djaA17 ASN 59 HB3 0.03 0.06 -0.20 -0.04 2.79 2.64 2djaA17 ASN 59 HD21 0.02 -0.11 -0.27 -0.04 7.03 6.62 2djaA17 ASN 59 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 2djaA17 ASP 60 H 0.06 0.09 0.16 -0.55 8.40 8.17 2djaA17 ASP 60 HA -0.13 0.13 0.44 -0.75 4.63 4.32 2djaA17 ASP 60 HB2 0.08 0.02 0.14 -0.04 2.71 2.91 2djaA17 ASP 60 HB3 -0.94 -0.06 0.11 -0.04 2.70 1.77 2djaA17 ARG 61 H -0.44 0.14 0.10 -0.55 8.46 7.71 2djaA17 ARG 61 HA -0.11 0.23 0.63 -0.75 4.34 4.33 2djaA17 ARG 61 HB2 -0.23 -0.03 0.16 -0.04 1.90 1.77 2djaA17 ARG 61 HB3 -0.12 0.01 0.22 -0.04 1.80 1.87 2djaA17 ARG 61 HG2 -0.08 0.00 0.04 -0.04 1.67 1.60 2djaA17 ARG 61 HG3 -0.08 0.07 -0.01 -0.04 1.67 1.62 2djaA17 ARG 61 HD2 -0.07 0.06 -0.02 -0.04 3.22 3.15 2djaA17 ARG 61 HD3 -0.15 -0.13 0.03 -0.04 3.22 2.93 2djaA17 PHE 62 H -0.10 0.25 -0.75 -0.55 8.34 7.19 2djaA17 PHE 62 HA 0.00 0.13 0.70 -0.75 4.62 4.70 2djaA17 PHE 62 HB2 0.00 0.03 0.05 -0.04 3.15 3.19 2djaA17 PHE 62 HB3 0.00 -0.00 -0.04 -0.04 3.06 2.97 2djaA17 PHE 62 HD2 0.00 0.02 -0.01 -0.04 7.28 7.25 2djaA17 PHE 62 HE2 0.00 0.03 -0.01 -0.04 7.38 7.35 2djaA17 PHE 62 HZ 0.00 0.03 -0.02 -0.04 7.32 7.30 2djaA17 GLU 63 H 0.15 0.20 0.12 -0.55 8.60 8.51 2djaA17 GLU 63 HA 0.06 0.11 0.60 -0.75 4.29 4.31 2djaA17 GLU 63 HB2 0.03 0.03 0.01 -0.04 2.09 2.13 2djaA17 GLU 63 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 2djaA17 GLU 63 HG2 0.08 -0.06 0.17 -0.04 2.34 2.49 2djaA17 GLU 63 HG3 0.04 0.03 0.09 -0.04 2.34 2.46 2djaA17 LYS 64 H 0.05 0.26 0.16 -0.55 8.42 8.34 2djaA17 LYS 64 HA 0.03 0.04 0.26 -0.75 4.32 3.90 2djaA17 LYS 64 HB2 0.02 0.02 -0.25 -0.04 1.87 1.63 2djaA17 LYS 64 HB3 0.01 0.01 0.19 -0.04 1.79 1.96 2djaA17 LYS 64 HG2 0.02 0.02 0.07 -0.04 1.46 1.52 2djaA17 LYS 64 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 2djaA17 LYS 64 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2djaA17 LYS 64 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2djaA17 LYS 64 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2djaA17 LYS 64 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2djaA17 LEU 65 H 0.06 0.01 -0.75 -0.55 8.37 7.15 2djaA17 LEU 65 HA -0.01 0.14 0.66 -0.75 4.35 4.39 2djaA17 LEU 65 HB2 0.06 -0.03 -0.11 -0.04 1.64 1.52 2djaA17 LEU 65 HB3 -0.14 -0.06 -0.02 -0.04 1.64 1.38 2djaA17 LEU 65 HG -0.11 -0.03 -0.05 -0.04 1.64 1.42 2djaA17 LEU 65 HD13 -0.12 -0.02 -0.30 -0.04 0.93 0.45 2djaA17 LEU 65 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2djaA17 LYS 66 H -0.04 0.21 0.08 -0.55 8.42 8.12 2djaA17 LYS 66 HA -0.05 0.17 0.84 -0.75 4.32 4.53 2djaA17 LYS 66 HB2 -0.03 0.03 0.07 -0.04 1.87 1.90 2djaA17 LYS 66 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 2djaA17 LYS 66 HG2 -0.02 -0.00 0.16 -0.04 1.46 1.55 2djaA17 LYS 66 HG3 -0.03 -0.01 0.17 -0.04 1.46 1.55 2djaA17 LYS 66 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 2djaA17 LYS 66 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2djaA17 LYS 66 HE2 -0.01 0.04 0.05 -0.04 2.99 3.03 2djaA17 LYS 66 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.95 2djaA17 GLN 67 H -0.12 0.20 -0.10 -0.55 8.47 7.90 2djaA17 GLN 67 HA -0.08 0.05 0.47 -0.75 4.36 4.03 2djaA17 GLN 67 HB2 -0.23 -0.04 0.03 -0.04 2.15 1.86 2djaA17 GLN 67 HB3 -0.13 0.05 -0.05 -0.04 2.02 1.85 2djaA17 GLN 67 HG2 -0.15 -0.01 0.01 -0.04 2.40 2.21 2djaA17 GLN 67 HG3 -0.08 0.11 0.09 -0.04 2.39 2.46 2djaA17 GLN 67 HE21 -0.19 -0.01 -0.02 -0.04 6.97 6.71 2djaA17 GLN 67 HE22 -0.09 -0.00 -0.02 -0.04 7.69 7.53 2djaA17 THR 68 H -0.05 0.07 0.17 -0.55 8.28 7.92 2djaA17 THR 68 HA -0.03 0.14 0.72 -0.75 4.39 4.46 2djaA17 THR 68 HB -0.03 0.01 0.09 -0.04 4.32 4.35 2djaA17 THR 68 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 2djaA17 LEU 69 H -0.02 0.07 0.14 -0.55 8.37 8.01 2djaA17 LEU 69 HA -0.02 0.13 0.52 -0.75 4.35 4.23 2djaA17 LEU 69 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 2djaA17 LEU 69 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 2djaA17 LEU 69 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 2djaA17 LEU 69 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 2djaA17 LEU 69 HD23 -0.01 0.02 0.05 -0.04 0.89 0.90 2djaA17 GLU 70 H -0.01 0.18 0.15 -0.55 8.60 8.37 2djaA17 GLU 70 HA -0.01 0.17 0.93 -0.75 4.29 4.63 2djaA17 GLU 70 HB2 -0.01 0.03 -0.03 -0.04 2.09 2.05 2djaA17 GLU 70 HB3 -0.01 0.04 -0.06 -0.04 1.99 1.92 2djaA17 GLU 70 HG2 -0.00 -0.04 0.08 -0.04 2.34 2.34 2djaA17 GLU 70 HG3 -0.00 0.00 -0.17 -0.04 2.34 2.13 2djaA17 MET 71 H -0.01 0.16 0.09 -0.55 8.47 8.17 2djaA17 MET 71 HA -0.00 0.06 0.52 -0.75 4.52 4.35 2djaA17 MET 71 HB2 -0.00 0.01 0.03 -0.04 2.15 2.14 2djaA17 MET 71 HB3 -0.00 0.01 0.08 -0.04 2.03 2.08 2djaA17 MET 71 HG2 -0.00 -0.04 0.18 -0.04 2.63 2.73 2djaA17 MET 71 HG3 -0.00 0.01 0.16 -0.04 2.56 2.68 2djaA17 MET 71 HE3 -0.00 0.01 0.04 -0.04 2.10 2.10 2djaA17 ASN 72 H -0.00 0.31 0.22 -0.55 8.53 8.52 2djaA17 ASN 72 HA -0.00 0.04 0.57 -0.75 4.76 4.61 2djaA17 ASN 72 HB2 -0.00 -0.00 0.02 -0.04 2.88 2.86 2djaA17 ASN 72 HB3 -0.00 0.02 -0.41 -0.04 2.79 2.37 2djaA17 ASN 72 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 2djaA17 ASN 72 HD22 0.00 -0.00 -0.07 -0.04 7.74 7.63 2djaA17 LEU 73 H 0.00 0.11 0.09 -0.55 8.37 8.03 2djaA17 LEU 73 HA 0.00 -0.02 0.35 -0.75 4.35 3.93 2djaA17 LEU 73 HB2 0.00 -0.01 0.15 -0.04 1.64 1.75 2djaA17 LEU 73 HB3 0.00 0.03 -0.03 -0.04 1.64 1.60 2djaA17 LEU 73 HG 0.00 0.02 0.02 -0.04 1.64 1.64 2djaA17 LEU 73 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2djaA17 LEU 73 HD23 -0.00 -0.00 0.06 -0.04 0.89 0.90 2djaA17 THR 74 H 0.00 0.08 0.20 -0.55 8.28 8.02 2djaA17 THR 74 HA 0.01 0.18 0.98 -0.75 4.39 4.81 2djaA17 THR 74 HB 0.01 -0.01 0.05 -0.04 4.32 4.32 2djaA17 THR 74 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 2djaA17 ASN 75 H 0.01 0.28 0.11 -0.55 8.53 8.39 2djaA17 ASN 75 HA 0.01 0.18 0.94 -0.75 4.76 5.13 2djaA17 ASN 75 HB2 0.01 0.00 -0.03 -0.04 2.88 2.82 2djaA17 ASN 75 HB3 0.01 0.06 -0.04 -0.04 2.79 2.78 2djaA17 ASN 75 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2djaA17 ASN 75 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.61 2djaA17 LEU 76 H 0.01 0.19 0.12 -0.55 8.37 8.15 2djaA17 LEU 76 HA 0.03 0.14 0.89 -0.75 4.35 4.65 2djaA17 LEU 76 HB2 0.01 0.01 0.09 -0.04 1.64 1.72 2djaA17 LEU 76 HB3 0.02 0.01 -0.12 -0.04 1.64 1.51 2djaA17 LEU 76 HG 0.02 0.00 -0.18 -0.04 1.64 1.43 2djaA17 LEU 76 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2djaA17 LEU 76 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2djaA17 VAL 77 H 0.05 0.13 0.12 -0.55 8.24 7.99 2djaA17 VAL 77 HA 0.04 0.20 0.59 -0.75 4.13 4.20 2djaA17 VAL 77 HB 0.12 -0.09 0.16 -0.04 2.12 2.27 2djaA17 VAL 77 HG13 0.10 -0.03 -0.05 -0.04 0.97 0.94 2djaA17 VAL 77 HG23 0.08 0.04 -0.05 -0.04 0.95 0.97 2djaA17 LYS 78 H 0.02 0.06 0.08 -0.55 8.42 8.02 2djaA17 LYS 78 HA -0.02 -0.00 0.27 -0.75 4.32 3.82 2djaA17 LYS 78 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 2djaA17 LYS 78 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.69 2djaA17 LYS 78 HG2 0.01 -0.11 -0.73 -0.04 1.46 0.58 2djaA17 LYS 78 HG3 0.01 0.27 -0.22 -0.04 1.46 1.48 2djaA17 LYS 78 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2djaA17 LYS 78 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.53 2djaA17 LYS 78 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 2djaA17 LYS 78 HE3 0.01 0.06 -0.06 -0.04 2.99 2.96 2djaA17 SER 79 H 0.02 -0.13 -0.53 -0.55 8.46 7.27 2djaA17 SER 79 HA 0.01 0.21 0.68 -0.75 4.49 4.64 2djaA17 SER 79 HB2 0.03 0.08 -0.00 -0.04 3.95 4.02 2djaA17 SER 79 HB3 0.04 -0.15 0.05 -0.04 3.93 3.83 2djaA17 GLY 80 H 0.01 -0.02 -0.09 -0.55 8.43 7.79 2djaA17 GLY 80 HA2 -0.01 0.17 0.39 -0.51 4.01 4.05 2djaA17 GLY 80 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 2djaA17 PRO 81 HA -0.10 0.05 0.42 -0.51 4.44 4.30 2djaA17 PRO 81 HB2 -0.10 0.08 0.16 -0.04 2.28 2.38 2djaA17 PRO 81 HB3 -0.23 -0.03 0.10 -0.04 2.02 1.82 2djaA17 PRO 81 HG2 -0.05 0.08 0.11 -0.04 2.03 2.13 2djaA17 PRO 81 HG3 -0.08 0.02 0.05 -0.04 2.03 1.98 2djaA17 PRO 81 HD2 -0.03 0.22 -0.04 -0.04 3.68 3.78 2djaA17 PRO 81 HD3 -0.05 -0.05 -0.07 -0.04 3.65 3.44 2djaA17 SER 82 H -0.00 0.32 0.26 -0.55 8.46 8.50 2djaA17 SER 82 HA -0.01 0.16 0.74 -0.75 4.49 4.62 2djaA17 SER 82 HB2 0.01 0.02 0.23 -0.04 3.95 4.17 2djaA17 SER 82 HB3 0.00 -0.03 0.12 -0.04 3.93 3.98 2djaA17 SER 83 H -0.01 0.47 0.00 -0.55 8.46 8.37 2djaA17 SER 83 HA 0.00 0.05 0.54 -0.75 4.49 4.33 2djaA17 SER 83 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 2djaA17 SER 83 HB3 0.01 0.10 -0.26 -0.04 3.93 3.74 2djaA17 GLY 84 H -0.00 0.11 0.04 -0.55 8.43 8.04 2djaA17 GLY 84 HA2 -0.01 0.17 0.37 -0.51 4.01 4.04 2djaA17 GLY 84 HA3 -0.00 0.05 0.20 -0.51 4.01 3.75