============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 45 0.840 8.644 -1.109 10.955 -99.200 -91.000 TYR 59 0.840 3.368 3.433 9.488 -99.200 -91.000 HIS 68 0.900 12.705 0.086 18.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nddA1 MET 1 HA -0.01 -0.13 0.24 -0.75 4.52 3.86 1nddA1 MET 1 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.08 1nddA1 MET 1 HB3 -0.02 0.17 0.01 -0.04 2.03 2.15 1nddA1 MET 1 HG2 -0.02 0.03 -0.52 -0.04 2.63 2.07 1nddA1 MET 1 HG3 -0.01 -0.09 -0.22 -0.04 2.56 2.19 1nddA1 MET 1 HE3 -0.03 -0.02 -0.41 -0.04 2.10 1.60 1nddA1 LEU 2 H -0.01 0.06 0.13 -0.55 8.37 8.01 1nddA1 LEU 2 HA -0.02 0.29 0.95 -0.75 4.35 4.83 1nddA1 LEU 2 HB2 -0.01 -0.07 0.19 -0.04 1.64 1.70 1nddA1 LEU 2 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.61 1nddA1 LEU 2 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 1nddA1 LEU 2 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1nddA1 LEU 2 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 1nddA1 ILE 3 H -0.02 0.75 0.39 -0.55 8.25 8.82 1nddA1 ILE 3 HA -0.03 0.09 0.95 -0.75 4.18 4.44 1nddA1 ILE 3 HB -0.06 0.15 0.08 -0.04 1.89 2.02 1nddA1 ILE 3 HG12 -0.04 0.17 -0.01 -0.04 1.49 1.57 1nddA1 ILE 3 HG13 -0.04 -0.08 -0.22 -0.04 1.21 0.83 1nddA1 ILE 3 HG23 -0.05 0.01 -0.25 -0.04 0.93 0.60 1nddA1 ILE 3 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.57 1nddA1 LYS 4 H -0.03 0.71 0.29 -0.55 8.42 8.83 1nddA1 LYS 4 HA -0.03 0.30 1.06 -0.75 4.32 4.89 1nddA1 LYS 4 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 1nddA1 LYS 4 HB3 -0.05 -0.03 -0.04 -0.04 1.79 1.63 1nddA1 LYS 4 HG2 -0.02 -0.00 -0.11 -0.04 1.46 1.28 1nddA1 LYS 4 HG3 -0.02 -0.03 -0.18 -0.04 1.46 1.20 1nddA1 LYS 4 HD2 -0.02 0.05 -0.04 -0.04 1.69 1.64 1nddA1 LYS 4 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1nddA1 LYS 4 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1nddA1 LYS 4 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1nddA1 VAL 5 H -0.04 0.54 0.29 -0.55 8.24 8.48 1nddA1 VAL 5 HA -0.08 0.19 0.89 -0.75 4.13 4.38 1nddA1 VAL 5 HB -0.03 -0.02 0.13 -0.04 2.12 2.16 1nddA1 VAL 5 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1nddA1 VAL 5 HG23 -0.04 0.00 -0.22 -0.04 0.95 0.65 1nddA1 LYS 6 H -0.18 0.75 0.35 -0.55 8.42 8.78 1nddA1 LYS 6 HA -0.05 0.27 1.06 -0.75 4.32 4.85 1nddA1 LYS 6 HB2 -0.15 -0.05 -0.02 -0.04 1.87 1.61 1nddA1 LYS 6 HB3 -0.32 -0.03 0.05 -0.04 1.79 1.45 1nddA1 LYS 6 HG2 0.01 0.15 -0.10 -0.04 1.46 1.47 1nddA1 LYS 6 HG3 -0.02 0.07 -0.10 -0.04 1.46 1.36 1nddA1 LYS 6 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 1nddA1 LYS 6 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.54 1nddA1 LYS 6 HE2 0.04 0.04 -0.02 -0.04 2.99 3.00 1nddA1 LYS 6 HE3 0.01 0.10 -0.01 -0.04 2.99 3.05 1nddA1 THR 7 H -0.00 0.44 0.18 -0.55 8.28 8.34 1nddA1 THR 7 HA 0.04 0.34 1.01 -0.75 4.39 5.03 1nddA1 THR 7 HB 0.02 -0.09 0.16 -0.04 4.32 4.37 1nddA1 THR 7 HG23 0.00 0.05 -0.13 -0.04 1.22 1.11 1nddA1 LEU 8 H 0.03 0.21 0.20 -0.55 8.37 8.27 1nddA1 LEU 8 HA 0.05 0.12 0.40 -0.75 4.35 4.16 1nddA1 LEU 8 HB2 0.02 0.04 0.15 -0.04 1.64 1.80 1nddA1 LEU 8 HB3 0.02 -0.03 0.14 -0.04 1.64 1.73 1nddA1 LEU 8 HG 0.01 0.02 -0.19 -0.04 1.64 1.44 1nddA1 LEU 8 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 1nddA1 LEU 8 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 1nddA1 THR 9 H 0.02 0.06 -0.14 -0.55 8.28 7.66 1nddA1 THR 9 HA 0.01 0.16 0.53 -0.75 4.39 4.35 1nddA1 THR 9 HB 0.01 0.04 0.18 -0.04 4.32 4.50 1nddA1 THR 9 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1nddA1 GLY 10 H 0.02 0.39 -0.67 -0.55 8.43 7.63 1nddA1 GLY 10 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 1nddA1 GLY 10 HA3 0.01 0.16 0.67 -0.51 4.01 4.34 1nddA1 LYS 11 H 0.00 0.03 -0.27 -0.55 8.42 7.63 1nddA1 LYS 11 HA -0.00 0.08 0.55 -0.75 4.32 4.20 1nddA1 LYS 11 HB2 -0.00 -0.07 0.05 -0.04 1.87 1.81 1nddA1 LYS 11 HB3 -0.00 0.10 0.02 -0.04 1.79 1.87 1nddA1 LYS 11 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 1nddA1 LYS 11 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 1nddA1 LYS 11 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.65 1nddA1 LYS 11 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1nddA1 LYS 11 HE2 -0.00 0.06 0.02 -0.04 2.99 3.02 1nddA1 LYS 11 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1nddA1 GLU 12 H -0.01 0.16 0.26 -0.55 8.60 8.47 1nddA1 GLU 12 HA -0.03 0.32 1.04 -0.75 4.29 4.87 1nddA1 GLU 12 HB2 -0.02 -0.04 0.02 -0.04 2.09 2.02 1nddA1 GLU 12 HB3 -0.03 -0.03 -0.00 -0.04 1.99 1.89 1nddA1 GLU 12 HG2 -0.03 -0.03 -0.10 -0.04 2.34 2.14 1nddA1 GLU 12 HG3 -0.01 0.14 -0.12 -0.04 2.34 2.31 1nddA1 ILE 13 H -0.03 0.38 0.30 -0.55 8.25 8.35 1nddA1 ILE 13 HA -0.01 0.13 0.79 -0.75 4.18 4.33 1nddA1 ILE 13 HB -0.01 0.07 0.02 -0.04 1.89 1.93 1nddA1 ILE 13 HG12 -0.02 0.14 0.06 -0.04 1.49 1.63 1nddA1 ILE 13 HG13 -0.02 -0.07 -0.05 -0.04 1.21 1.02 1nddA1 ILE 13 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.68 1nddA1 ILE 13 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.73 1nddA1 GLU 14 H -0.01 0.15 0.15 -0.55 8.60 8.34 1nddA1 GLU 14 HA -0.02 0.35 0.96 -0.75 4.29 4.82 1nddA1 GLU 14 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.13 1nddA1 GLU 14 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1nddA1 GLU 14 HG2 -0.01 -0.06 -0.07 -0.04 2.34 2.15 1nddA1 GLU 14 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1nddA1 ILE 15 H -0.02 0.68 0.30 -0.55 8.25 8.66 1nddA1 ILE 15 HA -0.02 0.15 0.85 -0.75 4.18 4.41 1nddA1 ILE 15 HB -0.03 -0.04 -0.05 -0.04 1.89 1.72 1nddA1 ILE 15 HG12 -0.02 0.01 -0.51 -0.04 1.49 0.93 1nddA1 ILE 15 HG13 -0.03 -0.03 -0.20 -0.04 1.21 0.91 1nddA1 ILE 15 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 1nddA1 ILE 15 HD13 -0.02 0.04 -0.22 -0.04 0.88 0.65 1nddA1 ASP 16 H -0.01 0.17 0.11 -0.55 8.40 8.12 1nddA1 ASP 16 HA -0.02 0.35 0.90 -0.75 4.63 5.11 1nddA1 ASP 16 HB2 -0.01 -0.05 0.01 -0.04 2.71 2.61 1nddA1 ASP 16 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 1nddA1 ILE 17 H -0.02 0.85 0.31 -0.55 8.25 8.84 1nddA1 ILE 17 HA -0.01 0.11 0.72 -0.75 4.18 4.24 1nddA1 ILE 17 HB -0.02 -0.10 0.06 -0.04 1.89 1.80 1nddA1 ILE 17 HG12 -0.03 0.06 -0.19 -0.04 1.49 1.29 1nddA1 ILE 17 HG13 -0.03 0.04 -0.33 -0.04 1.21 0.85 1nddA1 ILE 17 HG23 -0.02 -0.02 -0.29 -0.04 0.93 0.56 1nddA1 ILE 17 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.57 1nddA1 GLU 18 H -0.01 0.12 0.17 -0.55 8.60 8.34 1nddA1 GLU 18 HA -0.01 0.33 0.87 -0.75 4.29 4.73 1nddA1 GLU 18 HB2 -0.00 -0.14 0.04 -0.04 2.09 1.94 1nddA1 GLU 18 HB3 -0.00 0.01 0.11 -0.04 1.99 2.06 1nddA1 GLU 18 HG2 -0.01 -0.04 -0.23 -0.04 2.34 2.02 1nddA1 GLU 18 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.24 1nddA1 PRO 19 HA -0.00 0.06 0.42 -0.51 4.44 4.40 1nddA1 PRO 19 HB2 -0.00 0.01 0.08 -0.04 2.28 2.32 1nddA1 PRO 19 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1nddA1 PRO 19 HG2 -0.00 0.07 0.09 -0.04 2.03 2.14 1nddA1 PRO 19 HG3 -0.01 0.13 0.05 -0.04 2.03 2.17 1nddA1 PRO 19 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 1nddA1 PRO 19 HD3 -0.01 0.25 0.20 -0.04 3.65 4.05 1nddA1 THR 20 H -0.00 0.12 -0.22 -0.55 8.28 7.63 1nddA1 THR 20 HA 0.00 0.13 0.63 -0.75 4.39 4.40 1nddA1 THR 20 HB 0.00 0.03 0.09 -0.04 4.32 4.40 1nddA1 THR 20 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.17 1nddA1 ASP 21 H 0.00 0.33 -0.36 -0.55 8.40 7.83 1nddA1 ASP 21 HA 0.00 0.05 0.49 -0.75 4.63 4.42 1nddA1 ASP 21 HB2 -0.00 0.14 0.17 -0.04 2.71 2.97 1nddA1 ASP 21 HB3 -0.00 0.07 0.02 -0.04 2.70 2.74 1nddA1 LYS 22 H 0.01 0.07 0.23 -0.55 8.42 8.17 1nddA1 LYS 22 HA 0.03 0.27 0.74 -0.75 4.32 4.61 1nddA1 LYS 22 HB2 0.01 -0.17 0.17 -0.04 1.87 1.85 1nddA1 LYS 22 HB3 0.02 0.22 0.17 -0.04 1.79 2.17 1nddA1 LYS 22 HG2 0.02 0.05 -0.10 -0.04 1.46 1.38 1nddA1 LYS 22 HG3 0.01 -0.05 0.09 -0.04 1.46 1.47 1nddA1 LYS 22 HD2 0.01 -0.09 0.07 -0.04 1.69 1.64 1nddA1 LYS 22 HD3 0.02 0.27 0.08 -0.04 1.68 2.01 1nddA1 LYS 22 HE2 0.01 -0.05 0.04 -0.04 2.99 2.94 1nddA1 LYS 22 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 1nddA1 VAL 23 H 0.05 0.82 0.21 -0.55 8.24 8.77 1nddA1 VAL 23 HA -0.00 -0.00 0.32 -0.75 4.13 3.69 1nddA1 VAL 23 HB 0.03 0.10 -0.03 -0.04 2.12 2.19 1nddA1 VAL 23 HG13 -0.04 -0.02 -0.27 -0.04 0.97 0.61 1nddA1 VAL 23 HG23 0.06 0.00 -0.22 -0.04 0.95 0.75 1nddA1 GLU 24 H 0.01 0.42 -0.16 -0.55 8.60 8.33 1nddA1 GLU 24 HA 0.00 0.05 0.36 -0.75 4.29 3.95 1nddA1 GLU 24 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 1nddA1 GLU 24 HB3 0.01 -0.00 0.05 -0.04 1.99 2.00 1nddA1 GLU 24 HG2 0.00 0.02 -0.03 -0.04 2.34 2.30 1nddA1 GLU 24 HG3 0.00 -0.00 -0.17 -0.04 2.34 2.12 1nddA1 ARG 25 H 0.00 0.36 -0.31 -0.55 8.46 7.95 1nddA1 ARG 25 HA -0.00 0.06 0.45 -0.75 4.34 4.10 1nddA1 ARG 25 HB2 0.00 -0.06 0.12 -0.04 1.90 1.92 1nddA1 ARG 25 HB3 -0.00 0.12 0.08 -0.04 1.80 1.95 1nddA1 ARG 25 HG2 -0.01 0.04 -0.10 -0.04 1.67 1.56 1nddA1 ARG 25 HG3 -0.00 -0.00 0.06 -0.04 1.67 1.69 1nddA1 ARG 25 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 1nddA1 ARG 25 HD3 -0.00 -0.05 0.03 -0.04 3.22 3.15 1nddA1 ILE 26 H -0.01 0.33 -0.23 -0.55 8.25 7.79 1nddA1 ILE 26 HA -0.02 0.06 0.36 -0.75 4.18 3.82 1nddA1 ILE 26 HB -0.03 0.16 0.09 -0.04 1.89 2.07 1nddA1 ILE 26 HG12 -0.03 -0.01 -0.09 -0.04 1.49 1.32 1nddA1 ILE 26 HG13 -0.02 0.06 -0.07 -0.04 1.21 1.15 1nddA1 ILE 26 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1nddA1 ILE 26 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 1nddA1 LYS 27 H -0.01 0.49 -0.18 -0.55 8.42 8.17 1nddA1 LYS 27 HA -0.01 0.02 0.34 -0.75 4.32 3.91 1nddA1 LYS 27 HB2 -0.01 0.13 0.14 -0.04 1.87 2.09 1nddA1 LYS 27 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1nddA1 LYS 27 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.30 1nddA1 LYS 27 HG3 -0.02 0.09 -0.03 -0.04 1.46 1.46 1nddA1 LYS 27 HD2 -0.00 -0.09 -0.05 -0.04 1.69 1.51 1nddA1 LYS 27 HD3 -0.00 0.15 0.07 -0.04 1.68 1.85 1nddA1 LYS 27 HE2 -0.01 -0.09 -0.25 -0.04 2.99 2.60 1nddA1 LYS 27 HE3 -0.02 -0.07 -0.11 -0.04 2.99 2.76 1nddA1 GLU 28 H -0.01 0.38 -0.29 -0.55 8.60 8.14 1nddA1 GLU 28 HA -0.00 0.02 0.48 -0.75 4.29 4.04 1nddA1 GLU 28 HB2 -0.00 0.10 0.19 -0.04 2.09 2.33 1nddA1 GLU 28 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.95 1nddA1 GLU 28 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 1nddA1 GLU 28 HG3 -0.00 0.21 0.09 -0.04 2.34 2.60 1nddA1 ARG 29 H -0.01 0.47 -0.25 -0.55 8.46 8.12 1nddA1 ARG 29 HA -0.01 0.03 0.50 -0.75 4.34 4.11 1nddA1 ARG 29 HB2 -0.01 0.14 0.21 -0.04 1.90 2.20 1nddA1 ARG 29 HB3 -0.01 -0.04 -0.04 -0.04 1.80 1.66 1nddA1 ARG 29 HG2 -0.01 0.06 0.06 -0.04 1.67 1.74 1nddA1 ARG 29 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.66 1nddA1 ARG 29 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.07 1nddA1 ARG 29 HD3 -0.01 0.15 -0.01 -0.04 3.22 3.31 1nddA1 VAL 30 H -0.01 0.47 -0.14 -0.55 8.24 8.01 1nddA1 VAL 30 HA -0.01 0.04 0.40 -0.75 4.13 3.80 1nddA1 VAL 30 HB -0.01 0.16 0.11 -0.04 2.12 2.35 1nddA1 VAL 30 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 1nddA1 VAL 30 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 1nddA1 GLU 31 H -0.01 0.51 -0.23 -0.55 8.60 8.32 1nddA1 GLU 31 HA -0.00 -0.13 0.34 -0.75 4.29 3.75 1nddA1 GLU 31 HB2 -0.00 0.14 0.10 -0.04 2.09 2.29 1nddA1 GLU 31 HB3 -0.00 0.13 0.14 -0.04 1.99 2.21 1nddA1 GLU 31 HG2 -0.00 -0.01 -0.22 -0.04 2.34 2.07 1nddA1 GLU 31 HG3 -0.00 -0.03 -0.35 -0.04 2.34 1.92 1nddA1 GLU 32 H -0.01 0.36 -0.34 -0.55 8.60 8.08 1nddA1 GLU 32 HA -0.00 0.01 0.40 -0.75 4.29 3.94 1nddA1 GLU 32 HB2 -0.01 0.17 0.21 -0.04 2.09 2.42 1nddA1 GLU 32 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.91 1nddA1 GLU 32 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.28 1nddA1 GLU 32 HG3 -0.00 0.21 0.10 -0.04 2.34 2.61 1nddA1 LYS 33 H -0.01 0.32 -0.22 -0.55 8.42 7.97 1nddA1 LYS 33 HA -0.00 0.20 0.96 -0.75 4.32 4.73 1nddA1 LYS 33 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 1nddA1 LYS 33 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.75 1nddA1 LYS 33 HG2 -0.01 0.23 0.14 -0.04 1.46 1.78 1nddA1 LYS 33 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 1nddA1 LYS 33 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 1nddA1 LYS 33 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 1nddA1 LYS 33 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1nddA1 LYS 33 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.97 1nddA1 GLU 34 H -0.01 0.46 0.03 -0.55 8.60 8.54 1nddA1 GLU 34 HA -0.00 0.23 1.01 -0.75 4.29 4.77 1nddA1 GLU 34 HB2 -0.01 0.01 -0.03 -0.04 2.09 2.02 1nddA1 GLU 34 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 1nddA1 GLU 34 HG2 -0.01 0.00 -0.14 -0.04 2.34 2.15 1nddA1 GLU 34 HG3 -0.01 -0.06 -0.09 -0.04 2.34 2.15 1nddA1 GLY 35 H -0.00 0.43 0.06 -0.55 8.43 8.38 1nddA1 GLY 35 HA2 -0.00 0.11 0.31 -0.51 4.01 3.91 1nddA1 GLY 35 HA3 -0.00 0.05 0.40 -0.51 4.01 3.95 1nddA1 ILE 36 H -0.00 0.05 -0.37 -0.55 8.25 7.38 1nddA1 ILE 36 HA -0.00 0.14 0.55 -0.75 4.18 4.12 1nddA1 ILE 36 HB -0.00 -0.06 -0.13 -0.04 1.89 1.66 1nddA1 ILE 36 HG12 -0.00 -0.01 -0.24 -0.04 1.49 1.20 1nddA1 ILE 36 HG13 -0.00 -0.04 -0.14 -0.04 1.21 0.99 1nddA1 ILE 36 HG23 -0.00 0.03 -0.23 -0.04 0.93 0.69 1nddA1 ILE 36 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.71 1nddA1 PRO 37 HA -0.00 0.15 0.40 -0.51 4.44 4.47 1nddA1 PRO 37 HB2 0.00 -0.14 0.04 -0.04 2.28 2.14 1nddA1 PRO 37 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1nddA1 PRO 37 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1nddA1 PRO 37 HG3 -0.00 0.12 0.06 -0.04 2.03 2.17 1nddA1 PRO 37 HD2 -0.00 0.01 0.16 -0.04 3.68 3.81 1nddA1 PRO 37 HD3 -0.00 0.33 0.31 -0.04 3.65 4.25 1nddA1 PRO 38 HA -0.00 0.09 0.39 -0.51 4.44 4.41 1nddA1 PRO 38 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 1nddA1 PRO 38 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 1nddA1 PRO 38 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 1nddA1 PRO 38 HG3 -0.00 0.10 -0.19 -0.04 2.03 1.89 1nddA1 PRO 38 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 1nddA1 PRO 38 HD3 -0.00 0.23 0.17 -0.04 3.65 4.01 1nddA1 GLN 39 H 0.00 0.07 -0.26 -0.55 8.47 7.73 1nddA1 GLN 39 HA 0.00 0.11 0.39 -0.75 4.36 4.11 1nddA1 GLN 39 HB2 0.00 -0.04 0.03 -0.04 2.15 2.10 1nddA1 GLN 39 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 1nddA1 GLN 39 HG2 0.00 0.03 0.03 -0.04 2.40 2.42 1nddA1 GLN 39 HG3 0.00 -0.06 0.01 -0.04 2.39 2.31 1nddA1 GLN 39 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1nddA1 GLN 39 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1nddA1 GLN 40 H 0.00 0.33 -0.42 -0.55 8.47 7.83 1nddA1 GLN 40 HA 0.00 0.37 0.71 -0.75 4.36 4.69 1nddA1 GLN 40 HB2 0.00 0.09 0.04 -0.04 2.15 2.24 1nddA1 GLN 40 HB3 0.00 -0.09 0.03 -0.04 2.02 1.92 1nddA1 GLN 40 HG2 0.00 -0.01 0.00 -0.04 2.40 2.35 1nddA1 GLN 40 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.33 1nddA1 GLN 40 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 1nddA1 GLN 40 HE22 0.00 -0.17 0.01 -0.04 7.69 7.49 1nddA1 GLN 41 H -0.00 0.38 -0.34 -0.55 8.47 7.96 1nddA1 GLN 41 HA 0.00 0.14 0.82 -0.75 4.36 4.57 1nddA1 GLN 41 HB2 -0.00 0.08 0.06 -0.04 2.15 2.24 1nddA1 GLN 41 HB3 -0.00 -0.08 -0.12 -0.04 2.02 1.77 1nddA1 GLN 41 HG2 -0.00 -0.04 -0.22 -0.04 2.40 2.09 1nddA1 GLN 41 HG3 -0.00 0.21 -0.31 -0.04 2.39 2.24 1nddA1 GLN 41 HE21 -0.01 0.23 0.02 -0.04 6.97 7.17 1nddA1 GLN 41 HE22 -0.00 0.29 -0.44 -0.04 7.69 7.50 1nddA1 ARG 42 H 0.00 0.44 0.22 -0.55 8.46 8.57 1nddA1 ARG 42 HA -0.00 0.14 0.82 -0.75 4.34 4.55 1nddA1 ARG 42 HB2 0.00 0.05 -0.15 -0.04 1.90 1.76 1nddA1 ARG 42 HB3 0.01 0.02 0.05 -0.04 1.80 1.83 1nddA1 ARG 42 HG2 0.00 -0.04 -0.30 -0.04 1.67 1.30 1nddA1 ARG 42 HG3 0.00 0.01 -0.00 -0.04 1.67 1.64 1nddA1 ARG 42 HD2 0.00 -0.01 -0.11 -0.04 3.22 3.05 1nddA1 ARG 42 HD3 0.00 -0.05 -0.09 -0.04 3.22 3.04 1nddA1 LEU 43 H -0.02 0.21 0.11 -0.55 8.37 8.13 1nddA1 LEU 43 HA 0.00 0.33 0.99 -0.75 4.35 4.92 1nddA1 LEU 43 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.59 1nddA1 LEU 43 HB3 -0.05 0.01 -0.07 -0.04 1.64 1.49 1nddA1 LEU 43 HG -0.02 -0.02 -0.21 -0.04 1.64 1.35 1nddA1 LEU 43 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1nddA1 LEU 43 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.69 1nddA1 ILE 44 H 0.05 0.63 0.35 -0.55 8.25 8.74 1nddA1 ILE 44 HA 0.01 0.32 0.97 -0.75 4.18 4.72 1nddA1 ILE 44 HB 0.07 0.01 0.07 -0.04 1.89 1.99 1nddA1 ILE 44 HG12 0.00 -0.01 -0.30 -0.04 1.49 1.15 1nddA1 ILE 44 HG13 0.01 -0.06 -0.65 -0.04 1.21 0.48 1nddA1 ILE 44 HG23 -0.01 -0.03 -0.32 -0.04 0.93 0.53 1nddA1 ILE 44 HD13 0.00 0.01 -0.17 -0.04 0.88 0.68 1nddA1 TYR 45 H 0.05 0.77 0.24 -0.55 8.29 8.80 1nddA1 TYR 45 HA 0.04 0.16 0.89 -0.75 4.56 4.90 1nddA1 TYR 45 HB2 -0.10 -0.03 -0.08 -0.04 3.06 2.82 1nddA1 TYR 45 HB3 -0.11 0.02 0.07 -0.04 2.98 2.92 1nddA1 TYR 45 HD2 0.08 0.08 0.06 -0.04 7.15 7.33 1nddA1 TYR 45 HE2 0.05 0.10 0.02 -0.04 6.85 6.99 1nddA1 SER 46 H -0.34 0.22 0.13 -0.55 8.46 7.93 1nddA1 SER 46 HA -0.23 0.04 0.36 -0.75 4.49 3.90 1nddA1 SER 46 HB2 -0.26 0.15 -0.08 -0.04 3.95 3.72 1nddA1 SER 46 HB3 -0.18 0.01 0.20 -0.04 3.93 3.92 1nddA1 GLY 47 H -0.08 0.03 -0.29 -0.55 8.43 7.55 1nddA1 GLY 47 HA2 -0.05 -0.02 0.19 -0.51 4.01 3.62 1nddA1 GLY 47 HA3 -0.05 0.10 0.33 -0.51 4.01 3.88 1nddA1 LYS 48 H 0.00 0.42 -0.45 -0.55 8.42 7.83 1nddA1 LYS 48 HA 0.03 0.15 0.98 -0.75 4.32 4.73 1nddA1 LYS 48 HB2 0.09 0.19 0.03 -0.04 1.87 2.14 1nddA1 LYS 48 HB3 0.15 -0.02 -0.12 -0.04 1.79 1.76 1nddA1 LYS 48 HG2 0.11 -0.02 -0.01 -0.04 1.46 1.50 1nddA1 LYS 48 HG3 0.07 -0.04 0.05 -0.04 1.46 1.51 1nddA1 LYS 48 HD2 0.02 0.06 -0.32 -0.04 1.69 1.41 1nddA1 LYS 48 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.61 1nddA1 LYS 48 HE2 0.02 0.13 0.09 -0.04 2.99 3.19 1nddA1 LYS 48 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1nddA1 GLN 49 H 0.03 0.15 0.12 -0.55 8.47 8.23 1nddA1 GLN 49 HA -0.01 0.14 0.57 -0.75 4.36 4.32 1nddA1 GLN 49 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 1nddA1 GLN 49 HB3 0.02 -0.04 0.12 -0.04 2.02 2.09 1nddA1 GLN 49 HG2 0.01 0.03 -0.23 -0.04 2.40 2.17 1nddA1 GLN 49 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 1nddA1 GLN 49 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 1nddA1 GLN 49 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1nddA1 MET 50 H -0.07 0.82 0.39 -0.55 8.47 9.05 1nddA1 MET 50 HA -0.19 0.04 0.60 -0.75 4.52 4.22 1nddA1 MET 50 HB2 -0.16 -0.03 0.06 -0.04 2.15 1.97 1nddA1 MET 50 HB3 -0.37 -0.02 -0.10 -0.04 2.03 1.49 1nddA1 MET 50 HG2 -0.96 0.02 -0.10 -0.04 2.63 1.55 1nddA1 MET 50 HG3 -0.22 0.09 -0.10 -0.04 2.56 2.29 1nddA1 MET 50 HE3 -0.38 -0.00 -0.14 -0.04 2.10 1.54 1nddA1 ASN 51 H 0.26 0.15 0.15 -0.55 8.53 8.55 1nddA1 ASN 51 HA 0.06 0.10 0.52 -0.75 4.76 4.69 1nddA1 ASN 51 HB2 0.14 0.14 0.13 -0.04 2.88 3.25 1nddA1 ASN 51 HB3 0.16 -0.08 0.15 -0.04 2.79 2.98 1nddA1 ASN 51 HD21 0.04 0.02 0.02 -0.04 7.03 7.06 1nddA1 ASN 51 HD22 0.06 0.08 0.03 -0.04 7.74 7.86 1nddA1 ASP 52 H 0.03 0.23 0.18 -0.55 8.40 8.29 1nddA1 ASP 52 HA 0.02 0.03 0.26 -0.75 4.63 4.18 1nddA1 ASP 52 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 1nddA1 ASP 52 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.65 1nddA1 GLU 53 H 0.04 0.06 -0.17 -0.55 8.60 7.98 1nddA1 GLU 53 HA 0.02 0.09 0.56 -0.75 4.29 4.21 1nddA1 GLU 53 HB2 0.03 -0.00 0.00 -0.04 2.09 2.07 1nddA1 GLU 53 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 1nddA1 GLU 53 HG2 0.02 -0.10 0.04 -0.04 2.34 2.26 1nddA1 GLU 53 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1nddA1 LYS 54 H 0.08 0.17 -0.30 -0.55 8.42 7.82 1nddA1 LYS 54 HA 0.03 0.12 0.61 -0.75 4.32 4.33 1nddA1 LYS 54 HB2 0.25 0.09 0.09 -0.04 1.87 2.26 1nddA1 LYS 54 HB3 0.02 0.01 0.14 -0.04 1.79 1.92 1nddA1 LYS 54 HG2 -0.00 0.03 0.01 -0.04 1.46 1.45 1nddA1 LYS 54 HG3 0.06 -0.10 0.01 -0.04 1.46 1.38 1nddA1 LYS 54 HD2 0.04 -0.03 0.04 -0.04 1.69 1.71 1nddA1 LYS 54 HD3 -0.22 0.04 0.03 -0.04 1.68 1.49 1nddA1 LYS 54 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 1nddA1 LYS 54 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1nddA1 THR 55 H 0.02 0.08 0.18 -0.55 8.28 8.02 1nddA1 THR 55 HA 0.05 0.26 0.98 -0.75 4.39 4.92 1nddA1 THR 55 HB 0.02 0.18 0.04 -0.04 4.32 4.52 1nddA1 THR 55 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 1nddA1 ALA 56 H 0.03 0.64 0.18 -0.55 8.40 8.71 1nddA1 ALA 56 HA 0.09 0.03 0.33 -0.75 4.34 4.04 1nddA1 ALA 56 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1nddA1 ALA 57 H 0.02 0.51 -0.01 -0.55 8.40 8.37 1nddA1 ALA 57 HA 0.00 0.06 0.43 -0.75 4.34 4.08 1nddA1 ALA 57 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1nddA1 ASP 58 H -0.03 0.23 -0.36 -0.55 8.40 7.70 1nddA1 ASP 58 HA -0.12 0.07 0.41 -0.75 4.63 4.23 1nddA1 ASP 58 HB2 -0.34 0.17 0.08 -0.04 2.71 2.58 1nddA1 ASP 58 HB3 -0.38 0.01 0.08 -0.04 2.70 2.37 1nddA1 TYR 59 H 0.07 0.36 -0.39 -0.55 8.29 7.78 1nddA1 TYR 59 HA 0.09 0.19 0.81 -0.75 4.56 4.89 1nddA1 TYR 59 HB2 -0.07 0.04 0.00 -0.04 3.06 2.99 1nddA1 TYR 59 HB3 0.17 -0.01 0.07 -0.04 2.98 3.16 1nddA1 TYR 59 HD2 0.06 0.10 -0.06 -0.04 7.15 7.21 1nddA1 TYR 59 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 1nddA1 LYS 60 H 0.03 0.34 -0.38 -0.55 8.42 7.86 1nddA1 LYS 60 HA 0.03 0.03 0.31 -0.75 4.32 3.93 1nddA1 LYS 60 HB2 0.05 0.01 -0.09 -0.04 1.87 1.80 1nddA1 LYS 60 HB3 0.13 0.11 -0.07 -0.04 1.79 1.93 1nddA1 LYS 60 HG2 0.06 -0.02 0.06 -0.04 1.46 1.52 1nddA1 LYS 60 HG3 0.04 -0.02 0.02 -0.04 1.46 1.45 1nddA1 LYS 60 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1nddA1 LYS 60 HD3 0.09 0.02 0.02 -0.04 1.68 1.76 1nddA1 LYS 60 HE2 0.05 -0.02 0.00 -0.04 2.99 2.99 1nddA1 LYS 60 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1nddA1 ILE 61 H -0.02 0.26 -0.17 -0.55 8.25 7.78 1nddA1 ILE 61 HA -0.18 0.10 0.59 -0.75 4.18 3.94 1nddA1 ILE 61 HB -0.09 -0.08 -0.04 -0.04 1.89 1.63 1nddA1 ILE 61 HG12 -0.86 0.03 -0.11 -0.04 1.49 0.50 1nddA1 ILE 61 HG13 -0.23 0.02 -0.22 -0.04 1.21 0.74 1nddA1 ILE 61 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.51 1nddA1 ILE 61 HD13 -0.23 -0.03 -0.09 -0.04 0.88 0.49 1nddA1 LEU 62 H -0.03 0.13 0.12 -0.55 8.37 8.05 1nddA1 LEU 62 HA -0.01 0.18 0.77 -0.75 4.35 4.53 1nddA1 LEU 62 HB2 0.03 0.03 0.01 -0.04 1.64 1.67 1nddA1 LEU 62 HB3 0.01 -0.07 0.15 -0.04 1.64 1.69 1nddA1 LEU 62 HG 0.02 0.07 -0.45 -0.04 1.64 1.24 1nddA1 LEU 62 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 1nddA1 LEU 62 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1nddA1 GLY 63 H -0.00 0.12 0.12 -0.55 8.43 8.12 1nddA1 GLY 63 HA2 -0.01 0.13 0.47 -0.51 4.01 4.08 1nddA1 GLY 63 HA3 -0.00 0.01 0.38 -0.51 4.01 3.88 1nddA1 GLY 64 H -0.01 0.72 0.38 -0.55 8.43 8.98 1nddA1 GLY 64 HA2 0.00 -0.00 0.37 -0.51 4.01 3.87 1nddA1 GLY 64 HA3 0.01 0.09 0.58 -0.51 4.01 4.19 1nddA1 SER 65 H -0.00 0.41 -0.41 -0.55 8.46 7.91 1nddA1 SER 65 HA 0.09 0.01 0.37 -0.75 4.49 4.21 1nddA1 SER 65 HB2 -0.08 0.08 0.10 -0.04 3.95 4.01 1nddA1 SER 65 HB3 -0.10 0.03 -0.03 -0.04 3.93 3.78 1nddA1 VAL 66 H 0.16 0.13 0.22 -0.55 8.24 8.20 1nddA1 VAL 66 HA -0.03 0.26 1.13 -0.75 4.13 4.74 1nddA1 VAL 66 HB 0.04 -0.07 0.17 -0.04 2.12 2.23 1nddA1 VAL 66 HG13 -0.23 -0.00 -0.10 -0.04 0.97 0.60 1nddA1 VAL 66 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 1nddA1 LEU 67 H -0.06 0.81 0.43 -0.55 8.37 9.01 1nddA1 LEU 67 HA 0.16 0.19 0.96 -0.75 4.35 4.91 1nddA1 LEU 67 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.56 1nddA1 LEU 67 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 1nddA1 LEU 67 HG -0.08 0.09 -0.11 -0.04 1.64 1.50 1nddA1 LEU 67 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.64 1nddA1 LEU 67 HD23 -0.18 -0.00 -0.23 -0.04 0.89 0.44 1nddA1 HIS 68 H 0.16 0.63 0.38 -0.55 8.41 9.03 1nddA1 HIS 68 HA 0.01 0.29 1.11 -0.75 4.63 5.29 1nddA1 HIS 68 HB2 0.01 -0.07 0.14 -0.04 3.26 3.30 1nddA1 HIS 68 HB3 0.00 0.04 -0.01 -0.04 3.20 3.19 1nddA1 HIS 68 HD2 0.03 0.01 -0.11 -0.04 6.97 6.86 1nddA1 HIS 68 HE1 0.00 0.01 -0.09 -0.04 7.75 7.63 1nddA1 LEU 69 H 0.03 0.73 0.29 -0.55 8.37 8.87 1nddA1 LEU 69 HA 0.02 0.30 1.05 -0.75 4.35 4.97 1nddA1 LEU 69 HB2 -0.00 -0.05 -0.09 -0.04 1.64 1.46 1nddA1 LEU 69 HB3 0.00 0.02 -0.04 -0.04 1.64 1.59 1nddA1 LEU 69 HG 0.01 -0.04 -0.38 -0.04 1.64 1.19 1nddA1 LEU 69 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 1nddA1 LEU 69 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.68 1nddA1 VAL 70 H 0.02 0.63 0.36 -0.55 8.24 8.69 1nddA1 VAL 70 HA 0.02 0.05 0.79 -0.75 4.13 4.24 1nddA1 VAL 70 HB 0.01 0.04 0.09 -0.04 2.12 2.22 1nddA1 VAL 70 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.75 1nddA1 VAL 70 HG23 0.01 0.03 -0.09 -0.04 0.95 0.85 1nddA1 LEU 71 H 0.01 0.06 0.16 -0.55 8.37 8.05 1nddA1 LEU 71 HA 0.00 0.35 0.73 -0.75 4.35 4.68 1nddA1 LEU 71 HB2 0.00 -0.06 0.12 -0.04 1.64 1.66 1nddA1 LEU 71 HB3 0.00 -0.00 -0.01 -0.04 1.64 1.59 1nddA1 LEU 71 HG 0.00 -0.07 -0.01 -0.04 1.64 1.53 1nddA1 LEU 71 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1nddA1 LEU 71 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83 1nddA1 ALA 72 H 0.00 0.66 0.10 -0.55 8.40 8.61 1nddA1 ALA 72 HA 0.00 0.07 0.74 -0.75 4.34 4.39 1nddA1 ALA 72 HB3 0.00 0.02 -0.11 -0.04 1.41 1.29 1nddA1 LEU 73 H 0.00 0.10 0.01 -0.55 8.37 7.93 1nddA1 LEU 73 HA 0.00 0.02 0.48 -0.75 4.35 4.09 1nddA1 LEU 73 HB2 0.00 0.03 0.05 -0.04 1.64 1.67 1nddA1 LEU 73 HB3 0.00 -0.04 0.05 -0.04 1.64 1.61 1nddA1 LEU 73 HG 0.00 -0.00 0.02 -0.04 1.64 1.61 1nddA1 LEU 73 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1nddA1 LEU 73 HD23 0.00 0.01 -0.01 -0.04 0.89 0.84 1nddA1 ARG 74 H 0.00 0.07 0.07 -0.55 8.46 8.05 1nddA1 ARG 74 HA 0.00 0.28 0.72 -0.75 4.34 4.59 1nddA1 ARG 74 HB2 0.00 -0.04 0.06 -0.04 1.90 1.88 1nddA1 ARG 74 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 1nddA1 ARG 74 HG2 0.00 0.02 -0.14 -0.04 1.67 1.51 1nddA1 ARG 74 HG3 0.00 -0.08 -0.07 -0.04 1.67 1.49 1nddA1 ARG 74 HD2 0.00 0.12 -0.45 -0.04 3.22 2.86 1nddA1 ARG 74 HD3 0.00 0.30 -0.05 -0.04 3.22 3.43