============================================================================= 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. PHE 5 1.000 43.449 -15.138 -9.258 -99.200 -91.000 PHE 21 1.000 56.682 -41.415 -11.733 -99.200 -91.000 PHE 35 1.000 43.133 -30.086 -16.018 -99.200 -91.000 TYR 52 0.840 44.003 -37.159 -1.439 -99.200 -91.000 PHE 68 1.000 53.179 -23.252 -12.162 -99.200 -91.000 PHE 76 1.000 53.433 -38.748 -15.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzhB1 VAL 3 HA 0.04 -0.03 0.19 -0.75 4.13 3.57 2nzhB1 VAL 3 HB 0.02 0.01 0.04 -0.04 2.12 2.15 2nzhB1 VAL 3 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 2nzhB1 VAL 3 HG23 0.02 0.01 0.04 -0.04 0.95 0.99 2nzhB1 ILE 4 H 0.03 0.26 0.11 -0.55 8.25 8.10 2nzhB1 ILE 4 HA 0.07 0.06 0.44 -0.75 4.18 4.01 2nzhB1 ILE 4 HB 0.05 0.03 -0.07 -0.04 1.89 1.86 2nzhB1 ILE 4 HG12 0.02 0.03 0.07 -0.04 1.49 1.57 2nzhB1 ILE 4 HG13 0.02 0.04 0.19 -0.04 1.21 1.43 2nzhB1 ILE 4 HG23 0.02 0.01 0.06 -0.04 0.93 0.99 2nzhB1 ILE 4 HD13 0.02 -0.03 0.03 -0.04 0.88 0.86 2nzhB1 ASP 5 H 0.05 0.16 -0.18 -0.55 8.40 7.88 2nzhB1 ASP 5 HA 0.05 0.08 0.31 -0.75 4.63 4.33 2nzhB1 ASP 5 HB2 0.03 0.00 0.02 -0.04 2.71 2.72 2nzhB1 ASP 5 HB3 0.02 0.06 -0.01 -0.04 2.70 2.73 2nzhB1 ASP 6 H 0.06 0.09 -0.29 -0.55 8.40 7.72 2nzhB1 ASP 6 HA 0.04 0.06 0.50 -0.75 4.63 4.47 2nzhB1 ASP 6 HB2 0.09 0.20 0.13 -0.04 2.71 3.09 2nzhB1 ASP 6 HB3 0.06 0.00 0.01 -0.04 2.70 2.73 2nzhB1 PHE 7 H 0.20 0.42 -0.11 -0.55 8.34 8.29 2nzhB1 PHE 7 HA 0.02 0.02 0.44 -0.75 4.62 4.34 2nzhB1 PHE 7 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 2nzhB1 PHE 7 HB3 0.01 0.11 0.20 -0.04 3.06 3.34 2nzhB1 PHE 7 HD2 0.01 0.00 -0.07 -0.04 7.28 7.18 2nzhB1 PHE 7 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.28 2nzhB1 PHE 7 HZ 0.00 -0.02 -0.16 -0.04 7.32 7.10 2nzhB1 GLU 8 H 0.14 0.57 0.06 -0.55 8.60 8.83 2nzhB1 GLU 8 HA -0.06 0.07 0.39 -0.75 4.29 3.94 2nzhB1 GLU 8 HB2 0.04 -0.01 0.03 -0.04 2.09 2.11 2nzhB1 GLU 8 HB3 0.04 -0.03 0.09 -0.04 1.99 2.05 2nzhB1 GLU 8 HG2 0.22 0.07 0.14 -0.04 2.34 2.73 2nzhB1 GLU 8 HG3 0.09 -0.12 -0.13 -0.04 2.34 2.14 2nzhB1 LYS 9 H -0.02 0.36 -0.38 -0.55 8.42 7.82 2nzhB1 LYS 9 HA -0.03 0.00 0.56 -0.75 4.32 4.10 2nzhB1 LYS 9 HB2 -0.01 0.15 0.13 -0.04 1.87 2.10 2nzhB1 LYS 9 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.69 2nzhB1 LYS 9 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 2nzhB1 LYS 9 HG3 0.00 0.16 0.06 -0.04 1.46 1.64 2nzhB1 LYS 9 HD2 -0.00 0.00 0.02 -0.04 1.69 1.66 2nzhB1 LYS 9 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2nzhB1 LYS 9 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.88 2nzhB1 LYS 9 HE3 0.01 0.01 -0.08 -0.04 2.99 2.88 2nzhB1 LEU 10 H -0.17 0.43 -0.23 -0.55 8.37 7.85 2nzhB1 LEU 10 HA -0.06 0.02 0.62 -0.75 4.35 4.19 2nzhB1 LEU 10 HB2 -0.37 0.08 0.08 -0.04 1.64 1.39 2nzhB1 LEU 10 HB3 -0.14 -0.14 -0.01 -0.04 1.64 1.30 2nzhB1 LEU 10 HG -0.09 0.23 0.12 -0.04 1.64 1.86 2nzhB1 LEU 10 HD13 -0.13 -0.03 0.00 -0.04 0.93 0.73 2nzhB1 LEU 10 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 2nzhB1 ASP 11 H -0.08 0.05 0.12 -0.55 8.40 7.95 2nzhB1 ASP 11 HA -0.10 0.26 0.96 -0.75 4.63 4.99 2nzhB1 ASP 11 HB2 -0.06 0.12 0.01 -0.04 2.71 2.74 2nzhB1 ASP 11 HB3 -0.08 -0.18 0.22 -0.04 2.70 2.61 2nzhB1 ILE 12 H -0.12 0.34 0.06 -0.55 8.25 7.97 2nzhB1 ILE 12 HA -0.09 0.25 0.95 -0.75 4.18 4.53 2nzhB1 ILE 12 HB -0.06 0.03 0.09 -0.04 1.89 1.91 2nzhB1 ILE 12 HG12 -0.13 -0.04 -0.14 -0.04 1.49 1.14 2nzhB1 ILE 12 HG13 -0.21 -0.01 -0.22 -0.04 1.21 0.72 2nzhB1 ILE 12 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.64 2nzhB1 ILE 12 HD13 -0.13 0.01 -0.07 -0.04 0.88 0.65 2nzhB1 ARG 13 H -0.01 0.77 0.42 -0.55 8.46 9.08 2nzhB1 ARG 13 HA 0.04 0.32 0.98 -0.75 4.34 4.93 2nzhB1 ARG 13 HB2 -0.03 -0.03 -0.06 -0.04 1.90 1.74 2nzhB1 ARG 13 HB3 0.13 0.03 -0.06 -0.04 1.80 1.86 2nzhB1 ARG 13 HG2 -0.06 -0.13 -0.64 -0.04 1.67 0.80 2nzhB1 ARG 13 HG3 -0.08 -0.01 -0.15 -0.04 1.67 1.39 2nzhB1 ARG 13 HD2 0.02 0.14 -0.15 -0.04 3.22 3.20 2nzhB1 ARG 13 HD3 0.01 0.06 -0.35 -0.04 3.22 2.90 2nzhB1 THR 14 H 0.09 0.49 0.22 -0.55 8.28 8.54 2nzhB1 THR 14 HA 0.08 0.33 0.94 -0.75 4.39 4.99 2nzhB1 THR 14 HB 0.01 0.04 0.09 -0.04 4.32 4.42 2nzhB1 THR 14 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 2nzhB1 GLY 15 H -0.09 0.63 0.37 -0.55 8.43 8.79 2nzhB1 GLY 15 HA2 -0.37 0.17 0.69 -0.51 4.01 3.98 2nzhB1 GLY 15 HA3 -1.20 0.00 0.12 -0.51 4.01 2.42 2nzhB1 THR 16 H -0.28 0.49 0.25 -0.55 8.28 8.19 2nzhB1 THR 16 HA -0.13 0.34 0.97 -0.75 4.39 4.81 2nzhB1 THR 16 HB -0.10 -0.10 0.13 -0.04 4.32 4.22 2nzhB1 THR 16 HG23 -0.06 0.06 -0.27 -0.04 1.22 0.90 2nzhB1 ILE 17 H -0.11 0.71 0.24 -0.55 8.25 8.54 2nzhB1 ILE 17 HA -0.10 0.12 0.75 -0.75 4.18 4.19 2nzhB1 ILE 17 HB -0.07 0.17 0.19 -0.04 1.89 2.13 2nzhB1 ILE 17 HG12 -0.08 -0.06 -0.06 -0.04 1.49 1.25 2nzhB1 ILE 17 HG13 -0.10 0.06 0.02 -0.04 1.21 1.14 2nzhB1 ILE 17 HG23 -0.05 -0.03 -0.26 -0.04 0.93 0.55 2nzhB1 ILE 17 HD13 -0.10 -0.00 -0.06 -0.04 0.88 0.68 2nzhB1 VAL 18 H -0.05 0.70 0.46 -0.55 8.24 8.80 2nzhB1 VAL 18 HA -0.04 0.15 1.02 -0.75 4.13 4.51 2nzhB1 VAL 18 HB -0.02 -0.01 0.10 -0.04 2.12 2.14 2nzhB1 VAL 18 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.80 2nzhB1 VAL 18 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 2nzhB1 LYS 19 H -0.03 0.30 0.31 -0.55 8.42 8.45 2nzhB1 LYS 19 HA -0.02 0.12 0.52 -0.75 4.32 4.19 2nzhB1 LYS 19 HB2 -0.01 0.10 -0.06 -0.04 1.87 1.86 2nzhB1 LYS 19 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.71 2nzhB1 LYS 19 HG2 -0.02 -0.01 -0.17 -0.04 1.46 1.22 2nzhB1 LYS 19 HG3 -0.02 0.01 0.07 -0.04 1.46 1.49 2nzhB1 LYS 19 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2nzhB1 LYS 19 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 2nzhB1 LYS 19 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 2nzhB1 LYS 19 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2nzhB1 ALA 20 H -0.02 0.28 0.17 -0.55 8.40 8.27 2nzhB1 ALA 20 HA -0.04 0.43 0.84 -0.75 4.34 4.81 2nzhB1 ALA 20 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.34 2nzhB1 GLU 21 H -0.07 0.56 0.24 -0.55 8.60 8.79 2nzhB1 GLU 21 HA -0.04 0.07 0.88 -0.75 4.29 4.44 2nzhB1 GLU 21 HB2 -0.09 -0.03 -0.27 -0.04 2.09 1.66 2nzhB1 GLU 21 HB3 -0.17 -0.03 0.01 -0.04 1.99 1.76 2nzhB1 GLU 21 HG2 -0.08 0.17 0.04 -0.04 2.34 2.43 2nzhB1 GLU 21 HG3 -0.05 -0.01 0.12 -0.04 2.34 2.36 2nzhB1 GLU 22 H -0.02 0.11 0.21 -0.55 8.60 8.36 2nzhB1 GLU 22 HA 0.02 0.12 0.76 -0.75 4.29 4.43 2nzhB1 GLU 22 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 2nzhB1 GLU 22 HB3 0.03 0.05 0.09 -0.04 1.99 2.11 2nzhB1 GLU 22 HG2 0.01 -0.09 0.15 -0.04 2.34 2.36 2nzhB1 GLU 22 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 2nzhB1 PHE 23 H 0.13 0.49 0.29 -0.55 8.34 8.70 2nzhB1 PHE 23 HA -0.09 0.16 0.76 -0.75 4.62 4.69 2nzhB1 PHE 23 HB2 -0.13 -0.05 -0.07 -0.04 3.15 2.85 2nzhB1 PHE 23 HB3 -0.06 -0.01 0.25 -0.04 3.06 3.19 2nzhB1 PHE 23 HD2 -0.11 -0.09 -0.11 -0.04 7.28 6.92 2nzhB1 PHE 23 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 2nzhB1 PHE 23 HZ 0.08 0.38 0.04 -0.04 7.32 7.78 2nzhB1 PRO 24 HA 0.04 0.15 0.44 -0.51 4.44 4.57 2nzhB1 PRO 24 HB2 0.05 0.04 -0.06 -0.04 2.28 2.26 2nzhB1 PRO 24 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2nzhB1 PRO 24 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 2nzhB1 PRO 24 HG3 0.04 -0.01 -0.05 -0.04 2.03 1.97 2nzhB1 PRO 24 HD2 0.09 0.05 0.17 -0.04 3.68 3.95 2nzhB1 PRO 24 HD3 0.06 0.55 -0.35 -0.04 3.65 3.86 2nzhB1 GLU 25 H 0.26 0.07 -0.16 -0.55 8.60 8.22 2nzhB1 GLU 25 HA 0.05 0.11 0.57 -0.75 4.29 4.27 2nzhB1 ALA 26 H -0.21 0.14 -0.41 -0.55 8.40 7.38 2nzhB1 ALA 26 HA -0.38 -0.02 0.43 -0.75 4.34 3.61 2nzhB1 ALA 26 HB3 -1.06 0.03 0.01 -0.04 1.41 0.34 2nzhB1 ARG 27 H -0.16 0.02 0.13 -0.55 8.46 7.90 2nzhB1 ARG 27 HA -0.06 0.16 0.51 -0.75 4.34 4.20 2nzhB1 VAL 28 H -0.11 0.00 -0.02 -0.55 8.24 7.56 2nzhB1 VAL 28 HA -0.04 0.19 0.72 -0.75 4.13 4.25 2nzhB1 VAL 28 HB -0.06 -0.06 0.06 -0.04 2.12 2.02 2nzhB1 VAL 28 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 2nzhB1 VAL 28 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 2nzhB1 PRO 29 HA -0.02 0.08 0.31 -0.51 4.44 4.30 2nzhB1 PRO 29 HB2 0.01 -0.06 0.05 -0.04 2.28 2.24 2nzhB1 PRO 29 HB3 0.00 0.03 0.05 -0.04 2.02 2.07 2nzhB1 PRO 29 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2nzhB1 PRO 29 HG3 -0.01 0.09 0.06 -0.04 2.03 2.13 2nzhB1 PRO 29 HD2 -0.01 0.04 0.18 -0.04 3.68 3.84 2nzhB1 PRO 29 HD3 -0.02 0.31 0.24 -0.04 3.65 4.13 2nzhB1 ALA 30 H 0.02 0.27 0.29 -0.55 8.40 8.44 2nzhB1 ALA 30 HA 0.04 0.09 0.79 -0.75 4.34 4.50 2nzhB1 ALA 30 HB3 0.05 0.01 -0.18 -0.04 1.41 1.25 2nzhB1 ILE 31 H 0.05 0.70 0.34 -0.55 8.25 8.79 2nzhB1 ILE 31 HA 0.02 0.17 0.95 -0.75 4.18 4.57 2nzhB1 ILE 31 HB 0.01 -0.00 0.07 -0.04 1.89 1.93 2nzhB1 ILE 31 HG12 0.03 0.00 -0.09 -0.04 1.49 1.39 2nzhB1 ILE 31 HG13 0.04 -0.11 -0.28 -0.04 1.21 0.82 2nzhB1 ILE 31 HG23 -0.02 0.01 -0.26 -0.04 0.93 0.61 2nzhB1 ILE 31 HD13 0.05 0.04 -0.27 -0.04 0.88 0.66 2nzhB1 LYS 32 H -0.16 0.50 0.20 -0.55 8.42 8.42 2nzhB1 LYS 32 HA -0.25 0.16 0.94 -0.75 4.32 4.42 2nzhB1 LYS 32 HB2 -0.42 -0.03 0.10 -0.04 1.87 1.48 2nzhB1 LYS 32 HB3 -0.73 0.03 -0.04 -0.04 1.79 1.02 2nzhB1 LYS 32 HG2 -2.21 0.01 -0.02 -0.04 1.46 -0.81 2nzhB1 LYS 32 HG3 -0.91 -0.07 -0.03 -0.04 1.46 0.41 2nzhB1 LYS 32 HD2 -0.73 0.06 -0.09 -0.04 1.69 0.89 2nzhB1 LYS 32 HD3 -0.69 -0.01 -0.05 -0.04 1.68 0.88 2nzhB1 LYS 32 HE2 -1.10 -0.00 -0.04 -0.04 2.99 1.80 2nzhB1 LYS 32 HE3 -2.76 -0.02 -0.02 -0.04 2.99 0.15 2nzhB1 LEU 33 H 0.09 0.79 0.47 -0.55 8.37 9.18 2nzhB1 LEU 33 HA -0.00 0.27 1.08 -0.75 4.35 4.94 2nzhB1 LEU 33 HB2 0.07 -0.08 0.08 -0.04 1.64 1.67 2nzhB1 LEU 33 HB3 0.00 0.02 -0.03 -0.04 1.64 1.60 2nzhB1 LEU 33 HG 0.01 0.11 -0.15 -0.04 1.64 1.57 2nzhB1 LEU 33 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2nzhB1 LEU 33 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.67 2nzhB1 VAL 34 H 0.01 0.68 0.38 -0.55 8.24 8.76 2nzhB1 VAL 34 HA 0.07 0.31 0.89 -0.75 4.13 4.64 2nzhB1 VAL 34 HB 0.01 -0.11 0.14 -0.04 2.12 2.12 2nzhB1 VAL 34 HG13 0.02 0.01 -0.11 -0.04 0.97 0.84 2nzhB1 VAL 34 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 2nzhB1 ILE 35 H 0.04 0.73 0.26 -0.55 8.25 8.73 2nzhB1 ILE 35 HA -0.14 0.21 0.99 -0.75 4.18 4.47 2nzhB1 ILE 35 HB -0.03 0.01 -0.13 -0.04 1.89 1.70 2nzhB1 ILE 35 HG12 -0.10 0.03 -0.33 -0.04 1.49 1.06 2nzhB1 ILE 35 HG13 0.00 -0.14 -0.69 -0.04 1.21 0.34 2nzhB1 ILE 35 HG23 -0.86 0.00 -0.52 -0.04 0.93 -0.49 2nzhB1 ILE 35 HD13 0.09 0.01 -0.30 -0.04 0.88 0.63 2nzhB1 ASP 36 H -0.18 0.76 0.30 -0.55 8.40 8.74 2nzhB1 ASP 36 HA -0.04 0.11 0.75 -0.75 4.63 4.70 2nzhB1 ASP 36 HB2 -0.06 0.03 0.11 -0.04 2.71 2.75 2nzhB1 ASP 36 HB3 -0.10 0.01 0.27 -0.04 2.70 2.84 2nzhB1 PHE 37 H 0.14 0.73 0.25 -0.55 8.34 8.91 2nzhB1 PHE 37 HA -0.01 0.14 0.90 -0.75 4.62 4.89 2nzhB1 PHE 37 HB2 -0.01 0.24 0.04 -0.04 3.15 3.37 2nzhB1 PHE 37 HB3 -0.01 -0.06 0.16 -0.04 3.06 3.10 2nzhB1 PHE 37 HD2 -0.01 0.14 -0.19 -0.04 7.28 7.17 2nzhB1 PHE 37 HE2 -0.02 0.05 -0.31 -0.04 7.38 7.06 2nzhB1 PHE 37 HZ -0.03 -0.04 -0.31 -0.04 7.32 6.90 2nzhB1 GLY 38 H 0.02 0.01 -0.48 -0.55 8.43 7.43 2nzhB1 GLY 38 HA2 0.02 0.02 0.26 -0.51 4.01 3.81 2nzhB1 GLY 38 HA3 0.04 0.26 0.56 -0.51 4.01 4.36 2nzhB1 THR 39 H 0.02 0.18 0.12 -0.55 8.28 8.05 2nzhB1 THR 39 HA 0.02 0.07 0.04 -0.75 4.39 3.77 2nzhB1 THR 39 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 2nzhB1 THR 39 HG23 0.01 0.01 -0.04 -0.04 1.22 1.17 2nzhB1 GLU 40 H 0.02 0.02 -0.12 -0.55 8.60 7.98 2nzhB1 GLU 40 HA 0.01 0.14 0.55 -0.75 4.29 4.24 2nzhB1 GLU 40 HB2 0.01 -0.04 0.05 -0.04 2.09 2.06 2nzhB1 GLU 40 HB3 0.01 -0.00 0.09 -0.04 1.99 2.05 2nzhB1 GLU 40 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2nzhB1 GLU 40 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 2nzhB1 ILE 41 H 0.04 0.09 -0.11 -0.55 8.25 7.72 2nzhB1 ILE 41 HA -0.01 0.07 0.47 -0.75 4.18 3.96 2nzhB1 ILE 41 HB 0.09 0.11 0.05 -0.04 1.89 2.10 2nzhB1 ILE 41 HG12 -0.08 0.00 -0.00 -0.04 1.49 1.37 2nzhB1 ILE 41 HG13 -0.01 -0.10 -0.01 -0.04 1.21 1.06 2nzhB1 ILE 41 HG23 -0.15 0.00 -0.15 -0.04 0.93 0.59 2nzhB1 ILE 41 HD13 -0.00 0.02 0.04 -0.04 0.88 0.90 2nzhB1 GLY 42 H 0.07 0.37 -0.33 -0.55 8.43 7.99 2nzhB1 GLY 42 HA2 0.04 0.01 0.16 -0.51 4.01 3.71 2nzhB1 GLY 42 HA3 0.04 0.16 0.49 -0.51 4.01 4.20 2nzhB1 ILE 43 H 0.04 0.17 0.14 -0.55 8.25 8.06 2nzhB1 ILE 43 HA 0.08 0.16 0.76 -0.75 4.18 4.42 2nzhB1 ILE 43 HB 0.03 0.01 0.12 -0.04 1.89 2.01 2nzhB1 ILE 43 HG12 0.02 -0.01 0.01 -0.04 1.49 1.48 2nzhB1 ILE 43 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 2nzhB1 ILE 43 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 2nzhB1 ILE 43 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 2nzhB1 LYS 44 H 0.16 0.57 0.36 -0.55 8.42 8.95 2nzhB1 LYS 44 HA 0.06 0.20 0.93 -0.75 4.32 4.76 2nzhB1 LYS 44 HB2 0.46 -0.03 -0.05 -0.04 1.87 2.20 2nzhB1 LYS 44 HB3 0.09 0.00 -0.00 -0.04 1.79 1.84 2nzhB1 LYS 44 HG2 0.11 -0.03 -0.75 -0.04 1.46 0.74 2nzhB1 LYS 44 HG3 0.06 -0.00 -0.25 -0.04 1.46 1.23 2nzhB1 LYS 44 HD2 -0.15 0.04 -0.08 -0.04 1.69 1.46 2nzhB1 LYS 44 HD3 -0.03 -0.08 -0.03 -0.04 1.68 1.51 2nzhB1 LYS 44 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.85 2nzhB1 LYS 44 HE3 -0.03 0.22 -0.08 -0.04 2.99 3.06 2nzhB1 GLN 45 H 0.02 0.18 0.25 -0.55 8.47 8.37 2nzhB1 GLN 45 HA 0.12 0.36 1.17 -0.75 4.36 5.25 2nzhB1 GLN 45 HB2 -0.18 0.02 0.20 -0.04 2.15 2.15 2nzhB1 GLN 45 HB3 -0.22 0.04 0.10 -0.04 2.02 1.90 2nzhB1 GLN 45 HG2 0.14 0.05 0.04 -0.04 2.40 2.59 2nzhB1 GLN 45 HG3 0.01 -0.06 -0.16 -0.04 2.39 2.14 2nzhB1 GLN 45 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 2nzhB1 GLN 45 HE22 0.05 -0.01 -0.05 -0.04 7.69 7.63 2nzhB1 SER 46 H 0.28 0.58 0.38 -0.55 8.46 9.15 2nzhB1 SER 46 HA 0.17 -0.00 0.76 -0.75 4.49 4.66 2nzhB1 SER 46 HB2 0.13 0.04 -0.25 -0.04 3.95 3.82 2nzhB1 SER 46 HB3 0.12 -0.05 -0.05 -0.04 3.93 3.91 2nzhB1 SER 47 H 0.27 0.21 0.19 -0.55 8.46 8.59 2nzhB1 SER 47 HA 0.16 0.20 0.89 -0.75 4.49 4.99 2nzhB1 SER 47 HB2 0.56 0.01 0.04 -0.04 3.95 4.52 2nzhB1 SER 47 HB3 0.27 0.02 0.16 -0.04 3.93 4.34 2nzhB1 ALA 48 H 0.08 0.59 0.22 -0.55 8.40 8.74 2nzhB1 ALA 48 HA 0.06 0.22 1.05 -0.75 4.34 4.92 2nzhB1 ALA 48 HB3 0.02 0.02 -0.08 -0.04 1.41 1.34 2nzhB1 GLN 49 H 0.04 0.24 0.08 -0.55 8.47 8.29 2nzhB1 GLN 49 HA 0.04 0.17 0.68 -0.75 4.36 4.50 2nzhB1 GLN 49 HB2 0.04 -0.01 0.18 -0.04 2.15 2.32 2nzhB1 GLN 49 HB3 0.03 0.04 0.16 -0.04 2.02 2.20 2nzhB1 GLN 49 HG2 0.01 0.24 -0.10 -0.04 2.40 2.51 2nzhB1 GLN 49 HG3 0.03 -0.07 -0.07 -0.04 2.39 2.24 2nzhB1 GLN 49 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 2nzhB1 GLN 49 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 2nzhB1 ILE 50 H 0.05 0.38 0.08 -0.55 8.25 8.21 2nzhB1 ILE 50 HA 0.13 0.22 0.84 -0.75 4.18 4.62 2nzhB1 ILE 50 HB 0.17 0.00 0.08 -0.04 1.89 2.10 2nzhB1 ILE 50 HG12 0.01 0.05 -0.15 -0.04 1.49 1.35 2nzhB1 ILE 50 HG13 0.04 0.01 -0.18 -0.04 1.21 1.05 2nzhB1 ILE 50 HG23 0.01 -0.01 -0.33 -0.04 0.93 0.56 2nzhB1 ILE 50 HD13 -0.20 0.01 -0.12 -0.04 0.88 0.52 2nzhB1 THR 51 H 0.06 0.17 -0.14 -0.55 8.28 7.83 2nzhB1 THR 51 HA 0.08 0.19 0.38 -0.75 4.39 4.29 2nzhB1 THR 51 HB 0.03 0.04 0.02 -0.04 4.32 4.37 2nzhB1 THR 51 HG23 0.04 -0.02 -0.22 -0.04 1.22 0.97 2nzhB1 LYS 52 H 0.06 0.10 -0.28 -0.55 8.42 7.74 2nzhB1 LYS 52 HA 0.00 0.07 0.30 -0.75 4.32 3.94 2nzhB1 LYS 52 HB2 0.01 0.10 0.09 -0.04 1.87 2.03 2nzhB1 LYS 52 HB3 0.01 -0.07 0.15 -0.04 1.79 1.84 2nzhB1 LYS 52 HG2 -0.03 0.00 -0.20 -0.04 1.46 1.20 2nzhB1 LYS 52 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 2nzhB1 LYS 52 HD2 0.00 0.08 -0.18 -0.04 1.69 1.55 2nzhB1 LYS 52 HD3 -0.00 -0.09 -0.08 -0.04 1.68 1.47 2nzhB1 LYS 52 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2nzhB1 LYS 52 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.85 2nzhB1 ARG 53 H -0.01 0.09 -0.11 -0.55 8.46 7.87 2nzhB1 ARG 53 HA -0.17 0.18 0.69 -0.75 4.34 4.29 2nzhB1 ARG 53 HB2 -0.69 0.07 0.07 -0.04 1.90 1.31 2nzhB1 ARG 53 HB3 -0.54 -0.02 0.08 -0.04 1.80 1.28 2nzhB1 ARG 53 HG2 -0.11 0.01 -0.21 -0.04 1.67 1.32 2nzhB1 ARG 53 HG3 -0.08 -0.03 -0.00 -0.04 1.67 1.51 2nzhB1 ARG 53 HD2 -0.16 0.02 -0.00 -0.04 3.22 3.04 2nzhB1 ARG 53 HD3 -0.14 -0.00 -0.02 -0.04 3.22 3.02 2nzhB1 TYR 54 H 0.09 0.25 -0.11 -0.55 8.29 7.97 2nzhB1 TYR 54 HA 0.00 0.18 0.89 -0.75 4.56 4.87 2nzhB1 TYR 54 HB2 0.00 0.09 -0.02 -0.04 3.06 3.10 2nzhB1 TYR 54 HB3 0.00 -0.00 -0.11 -0.04 2.98 2.83 2nzhB1 TYR 54 HD2 0.00 0.08 -0.02 -0.04 7.15 7.17 2nzhB1 TYR 54 HE2 0.00 0.10 -0.01 -0.04 6.85 6.90 2nzhB1 LYS 55 H 0.11 0.17 0.13 -0.55 8.42 8.27 2nzhB1 LYS 55 HA 0.06 0.26 0.68 -0.75 4.32 4.56 2nzhB1 LYS 55 HB2 0.02 -0.00 0.13 -0.04 1.87 1.98 2nzhB1 LYS 55 HB3 0.03 0.12 -0.02 -0.04 1.79 1.88 2nzhB1 LYS 55 HG2 0.03 0.04 0.07 -0.04 1.46 1.55 2nzhB1 LYS 55 HG3 0.03 -0.23 -0.09 -0.04 1.46 1.12 2nzhB1 LYS 55 HD2 0.01 0.08 -0.02 -0.04 1.69 1.71 2nzhB1 LYS 55 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 2nzhB1 LYS 55 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2nzhB1 LYS 55 HE3 0.01 -0.08 0.01 -0.04 2.99 2.89 2nzhB1 PRO 56 HA 0.00 0.06 0.22 -0.51 4.44 4.21 2nzhB1 PRO 56 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 2nzhB1 PRO 56 HB3 -0.01 0.24 -0.22 -0.04 2.02 1.98 2nzhB1 PRO 56 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 2nzhB1 PRO 56 HG3 0.00 0.02 -0.14 -0.04 2.03 1.87 2nzhB1 PRO 56 HD2 0.02 0.12 0.18 -0.04 3.68 3.95 2nzhB1 PRO 56 HD3 0.03 0.23 0.14 -0.04 3.65 4.00 2nzhB1 GLU 57 H 0.01 0.11 -0.17 -0.55 8.60 8.00 2nzhB1 GLU 57 HA 0.00 0.08 0.37 -0.75 4.29 3.99 2nzhB1 GLU 57 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 2nzhB1 GLU 57 HB3 0.00 0.05 0.08 -0.04 1.99 2.09 2nzhB1 GLU 57 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 2nzhB1 GLU 57 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 2nzhB1 GLY 58 H 0.03 0.21 -0.29 -0.55 8.43 7.83 2nzhB1 GLY 58 HA2 0.03 0.12 0.51 -0.51 4.01 4.16 2nzhB1 GLY 58 HA3 0.05 -0.03 0.31 -0.51 4.01 3.83 2nzhB1 LEU 59 H 0.01 0.32 -0.34 -0.55 8.37 7.82 2nzhB1 LEU 59 HA -0.01 0.18 0.77 -0.75 4.35 4.53 2nzhB1 LEU 59 HB2 -0.02 0.07 -0.01 -0.04 1.64 1.63 2nzhB1 LEU 59 HB3 -0.07 -0.06 -0.05 -0.04 1.64 1.42 2nzhB1 LEU 59 HG 0.04 0.02 -0.27 -0.04 1.64 1.38 2nzhB1 LEU 59 HD13 -0.03 -0.03 -0.27 -0.04 0.93 0.56 2nzhB1 LEU 59 HD23 -0.31 0.01 -0.10 -0.04 0.89 0.45 2nzhB1 ILE 60 H -0.01 0.19 -0.14 -0.55 8.25 7.74 2nzhB1 ILE 60 HA -0.03 -0.04 0.17 -0.75 4.18 3.53 2nzhB1 ILE 60 HB -0.01 0.08 0.08 -0.04 1.89 2.00 2nzhB1 ILE 60 HG12 -0.01 0.08 0.07 -0.04 1.49 1.60 2nzhB1 ILE 60 HG13 -0.01 -0.02 -0.01 -0.04 1.21 1.13 2nzhB1 ILE 60 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2nzhB1 ILE 60 HD13 -0.02 -0.05 -0.24 -0.04 0.88 0.53 2nzhB1 ASN 61 H -0.04 0.69 0.32 -0.55 8.53 8.96 2nzhB1 ASN 61 HA -0.04 -0.03 0.34 -0.75 4.76 4.28 2nzhB1 ASN 61 HB2 -0.02 -0.09 -0.33 -0.04 2.88 2.41 2nzhB1 ASN 61 HB3 -0.01 0.15 0.12 -0.04 2.79 3.01 2nzhB1 ASN 61 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.96 2nzhB1 ASN 61 HD22 -0.01 0.05 0.05 -0.04 7.74 7.78 2nzhB1 LYS 62 H -0.04 0.41 -0.12 -0.55 8.42 8.12 2nzhB1 LYS 62 HA -0.03 0.08 0.77 -0.75 4.32 4.39 2nzhB1 LYS 62 HB2 -0.03 0.10 -0.01 -0.04 1.87 1.90 2nzhB1 LYS 62 HB3 -0.06 -0.05 0.15 -0.04 1.79 1.79 2nzhB1 LYS 62 HG2 -0.06 0.07 -0.21 -0.04 1.46 1.22 2nzhB1 LYS 62 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.43 2nzhB1 LYS 62 HD2 -0.02 0.10 0.06 -0.04 1.69 1.78 2nzhB1 LYS 62 HD3 -0.13 -0.10 -0.04 -0.04 1.68 1.36 2nzhB1 LYS 62 HE2 0.05 0.01 -0.00 -0.04 2.99 3.01 2nzhB1 LYS 62 HE3 0.15 -0.05 -0.02 -0.04 2.99 3.03 2nzhB1 GLN 63 H -0.03 0.15 0.20 -0.55 8.47 8.24 2nzhB1 GLN 63 HA -0.08 0.20 0.92 -0.75 4.36 4.64 2nzhB1 GLN 63 HB2 -0.02 0.01 0.13 -0.04 2.15 2.22 2nzhB1 GLN 63 HB3 -0.03 0.00 0.05 -0.04 2.02 2.00 2nzhB1 GLN 63 HG2 -0.06 -0.03 -0.10 -0.04 2.40 2.17 2nzhB1 GLN 63 HG3 -0.03 0.04 0.00 -0.04 2.39 2.35 2nzhB1 GLN 63 HE21 -0.02 0.10 0.06 -0.04 6.97 7.07 2nzhB1 GLN 63 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.56 2nzhB1 VAL 64 H -0.09 0.73 0.48 -0.55 8.24 8.81 2nzhB1 VAL 64 HA -0.03 0.37 0.92 -0.75 4.13 4.64 2nzhB1 VAL 64 HB -0.03 -0.04 0.07 -0.04 2.12 2.07 2nzhB1 VAL 64 HG13 -0.09 0.02 -0.23 -0.04 0.97 0.63 2nzhB1 VAL 64 HG23 -0.09 0.00 -0.20 -0.04 0.95 0.62 2nzhB1 ILE 65 H 0.01 0.29 0.18 -0.55 8.25 8.18 2nzhB1 ILE 65 HA 0.07 0.24 0.79 -0.75 4.18 4.52 2nzhB1 ILE 65 HB 0.02 -0.03 0.04 -0.04 1.89 1.87 2nzhB1 ILE 65 HG12 0.01 0.08 -0.50 -0.04 1.49 1.04 2nzhB1 ILE 65 HG13 0.02 -0.02 -0.30 -0.04 1.21 0.88 2nzhB1 ILE 65 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.68 2nzhB1 ILE 65 HD13 0.03 0.04 -0.32 -0.04 0.88 0.58 2nzhB1 ALA 66 H 0.11 0.69 0.30 -0.55 8.40 8.96 2nzhB1 ALA 66 HA -0.02 0.22 1.00 -0.75 4.34 4.79 2nzhB1 ALA 66 HB3 0.15 -0.01 -0.28 -0.04 1.41 1.22 2nzhB1 VAL 67 H -0.18 0.46 0.27 -0.55 8.24 8.24 2nzhB1 VAL 67 HA -0.17 0.22 0.89 -0.75 4.13 4.31 2nzhB1 VAL 67 HB -0.64 -0.02 0.22 -0.04 2.12 1.64 2nzhB1 VAL 67 HG13 -0.19 -0.03 -0.09 -0.04 0.97 0.61 2nzhB1 VAL 67 HG23 -0.25 0.01 0.01 -0.04 0.95 0.67 2nzhB1 VAL 68 H -0.16 0.75 0.35 -0.55 8.24 8.62 2nzhB1 VAL 68 HA -0.23 0.15 0.68 -0.75 4.13 3.97 2nzhB1 VAL 68 HB -0.36 0.03 0.08 -0.04 2.12 1.82 2nzhB1 VAL 68 HG13 -0.74 0.02 -0.18 -0.04 0.97 0.02 2nzhB1 VAL 68 HG23 -0.18 0.05 -0.05 -0.04 0.95 0.74 2nzhB1 ASN 69 H -0.05 -0.01 0.02 -0.55 8.53 7.94 2nzhB1 ASN 69 HA -0.01 0.30 0.90 -0.75 4.76 5.19 2nzhB1 ASN 69 HB2 -0.01 0.03 0.20 -0.04 2.88 3.06 2nzhB1 ASN 69 HB3 -0.04 -0.00 0.06 -0.04 2.79 2.77 2nzhB1 ASN 69 HD21 -0.01 0.40 0.23 -0.04 7.03 7.61 2nzhB1 ASN 69 HD22 -0.01 -0.02 0.10 -0.04 7.74 7.76 2nzhB1 PHE 70 H 0.15 0.11 -0.31 -0.55 8.34 7.73 2nzhB1 PHE 70 HA -0.04 0.08 0.68 -0.75 4.62 4.58 2nzhB1 PHE 70 HB2 -0.04 -0.03 -0.01 -0.04 3.15 3.03 2nzhB1 PHE 70 HB3 -0.03 0.23 -0.18 -0.04 3.06 3.04 2nzhB1 PHE 70 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 2nzhB1 PHE 70 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.28 2nzhB1 PHE 70 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 2nzhB1 PRO 71 HA -0.01 0.09 0.56 -0.51 4.44 4.57 2nzhB1 PRO 71 HB2 -0.07 0.02 0.01 -0.04 2.28 2.21 2nzhB1 PRO 71 HB3 -0.05 -0.00 0.11 -0.04 2.02 2.03 2nzhB1 PRO 71 HG2 -0.15 -0.02 0.08 -0.04 2.03 1.89 2nzhB1 PRO 71 HG3 -0.09 0.04 0.08 -0.04 2.03 2.02 2nzhB1 PRO 71 HD2 -0.38 0.04 0.18 -0.04 3.68 3.48 2nzhB1 PRO 71 HD3 -0.23 0.14 0.23 -0.04 3.65 3.75 2nzhB1 PRO 72 HA 0.02 0.32 0.52 -0.51 4.44 4.80 2nzhB1 PRO 72 HB2 -0.03 -0.11 -0.09 -0.04 2.28 2.01 2nzhB1 PRO 72 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 2nzhB1 PRO 72 HG2 -0.02 -0.04 -0.04 -0.04 2.03 1.89 2nzhB1 PRO 72 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 2nzhB1 PRO 72 HD2 -0.02 0.01 0.22 -0.04 3.68 3.85 2nzhB1 PRO 72 HD3 -0.01 0.21 0.21 -0.04 3.65 4.02 2nzhB1 ARG 73 H 0.01 0.43 0.22 -0.55 8.46 8.57 2nzhB1 ARG 73 HA 0.01 0.06 0.65 -0.75 4.34 4.31 2nzhB1 ARG 73 HB2 0.03 0.14 -0.14 -0.04 1.90 1.88 2nzhB1 ARG 73 HB3 0.05 0.01 0.02 -0.04 1.80 1.85 2nzhB1 ARG 73 HG2 0.06 -0.07 -0.32 -0.04 1.67 1.30 2nzhB1 ARG 73 HG3 0.03 -0.00 -0.06 -0.04 1.67 1.60 2nzhB1 ARG 73 HD2 0.04 0.05 -0.06 -0.04 3.22 3.21 2nzhB1 ARG 73 HD3 0.04 -0.05 -0.06 -0.04 3.22 3.11 2nzhB1 ARG 74 H 0.02 0.16 0.07 -0.55 8.46 8.16 2nzhB1 ARG 74 HA 0.04 0.31 0.71 -0.75 4.34 4.65 2nzhB1 ARG 74 HB2 0.03 -0.00 0.05 -0.04 1.90 1.93 2nzhB1 ARG 74 HB3 0.06 -0.10 -0.29 -0.04 1.80 1.42 2nzhB1 ARG 74 HG2 -0.02 -0.02 -0.28 -0.04 1.67 1.31 2nzhB1 ARG 74 HG3 -0.00 0.02 -0.11 -0.04 1.67 1.53 2nzhB1 ARG 74 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.06 2nzhB1 ARG 74 HD3 0.02 0.07 -0.29 -0.04 3.22 2.97 2nzhB1 ILE 75 H 0.23 0.84 0.27 -0.55 8.25 9.04 2nzhB1 ILE 75 HA 0.08 0.15 0.88 -0.75 4.18 4.54 2nzhB1 ILE 75 HB 0.40 -0.02 0.13 -0.04 1.89 2.36 2nzhB1 ILE 75 HG12 0.26 0.11 0.06 -0.04 1.49 1.87 2nzhB1 ILE 75 HG13 0.20 -0.02 0.01 -0.04 1.21 1.36 2nzhB1 ILE 75 HG23 -0.11 0.00 -0.06 -0.04 0.93 0.72 2nzhB1 ILE 75 HD13 0.08 0.01 -0.24 -0.04 0.88 0.70 2nzhB1 ALA 76 H 0.06 0.20 0.05 -0.55 8.40 8.16 2nzhB1 ALA 76 HA 0.08 0.04 0.29 -0.75 4.34 4.00 2nzhB1 ALA 76 HB3 0.04 0.03 -0.01 -0.04 1.41 1.42 2nzhB1 GLY 77 H 0.11 0.09 -0.28 -0.55 8.43 7.81 2nzhB1 GLY 77 HA2 0.09 -0.00 0.23 -0.51 4.01 3.82 2nzhB1 GLY 77 HA3 0.13 0.15 0.50 -0.51 4.01 4.27 2nzhB1 PHE 78 H 0.38 0.55 -0.66 -0.55 8.34 8.05 2nzhB1 PHE 78 HA 0.02 0.11 0.57 -0.75 4.62 4.56 2nzhB1 PHE 78 HB2 -0.10 0.03 -0.03 -0.04 3.15 3.01 2nzhB1 PHE 78 HB3 0.27 0.12 0.12 -0.04 3.06 3.53 2nzhB1 PHE 78 HD2 0.02 -0.03 -0.13 -0.04 7.28 7.10 2nzhB1 PHE 78 HE2 -0.02 -0.08 -0.36 -0.04 7.38 6.88 2nzhB1 PHE 78 HZ -0.03 0.04 -0.02 -0.04 7.32 7.27 2nzhB1 LYS 79 H -0.39 0.19 0.12 -0.55 8.42 7.79 2nzhB1 LYS 79 HA -0.13 0.06 0.51 -0.75 4.32 4.02 2nzhB1 LYS 79 HB2 -0.13 0.01 0.03 -0.04 1.87 1.75 2nzhB1 LYS 79 HB3 -0.24 -0.00 0.12 -0.04 1.79 1.62 2nzhB1 LYS 79 HG2 -0.11 0.04 -0.30 -0.04 1.46 1.05 2nzhB1 LYS 79 HG3 -0.07 -0.03 -0.16 -0.04 1.46 1.16 2nzhB1 LYS 79 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.53 2nzhB1 LYS 79 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.50 2nzhB1 LYS 79 HE2 -0.05 0.04 -0.06 -0.04 2.99 2.88 2nzhB1 LYS 79 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.82 2nzhB1 SER 80 H -0.05 0.70 0.30 -0.55 8.46 8.86 2nzhB1 SER 80 HA -0.06 0.03 0.65 -0.75 4.49 4.36 2nzhB1 SER 80 HB2 0.23 -0.04 0.13 -0.04 3.95 4.23 2nzhB1 SER 80 HB3 0.09 0.13 0.29 -0.04 3.93 4.41 2nzhB1 GLU 81 H -0.02 0.70 0.28 -0.55 8.60 9.02 2nzhB1 GLU 81 HA -0.01 0.09 0.46 -0.75 4.29 4.08 2nzhB1 GLU 81 HB2 -0.02 -0.03 0.19 -0.04 2.09 2.19 2nzhB1 GLU 81 HB3 -0.04 0.06 0.11 -0.04 1.99 2.09 2nzhB1 GLU 81 HG2 -0.07 -0.01 -0.14 -0.04 2.34 2.08 2nzhB1 GLU 81 HG3 -0.12 0.03 -0.19 -0.04 2.34 2.02 2nzhB1 VAL 82 H 0.03 0.22 0.13 -0.55 8.24 8.07 2nzhB1 VAL 82 HA -0.08 0.27 0.72 -0.75 4.13 4.28 2nzhB1 VAL 82 HB 0.04 -0.02 -0.15 -0.04 2.12 1.94 2nzhB1 VAL 82 HG13 0.19 -0.04 -0.34 -0.04 0.97 0.74 2nzhB1 VAL 82 HG23 -0.32 0.02 -0.22 -0.04 0.95 0.39 2nzhB1 LEU 83 H -0.16 0.58 0.23 -0.55 8.37 8.47 2nzhB1 LEU 83 HA -0.02 0.13 0.89 -0.75 4.35 4.59 2nzhB1 LEU 83 HB2 -0.23 0.06 0.05 -0.04 1.64 1.48 2nzhB1 LEU 83 HB3 -0.54 -0.07 0.23 -0.04 1.64 1.22 2nzhB1 LEU 83 HG -0.13 0.03 -0.34 -0.04 1.64 1.16 2nzhB1 LEU 83 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 2nzhB1 LEU 83 HD23 -0.33 -0.01 -0.02 -0.04 0.89 0.48 2nzhB1 VAL 84 H 0.01 0.16 0.03 -0.55 8.24 7.89 2nzhB1 VAL 84 HA 0.02 0.15 0.62 -0.75 4.13 4.17 2nzhB1 VAL 84 HB 0.01 -0.05 0.03 -0.04 2.12 2.06 2nzhB1 VAL 84 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 2nzhB1 VAL 84 HG23 0.06 0.00 -0.18 -0.04 0.95 0.80 2nzhB1 LEU 85 H -0.01 0.70 0.40 -0.55 8.37 8.91 2nzhB1 LEU 85 HA -0.01 0.11 0.66 -0.75 4.35 4.35 2nzhB1 LEU 85 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 2nzhB1 LEU 85 HB3 -0.00 -0.00 0.00 -0.04 1.64 1.60 2nzhB1 LEU 85 HG -0.06 0.05 -0.02 -0.04 1.64 1.56 2nzhB1 LEU 85 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.72 2nzhB1 LEU 85 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.68 2nzhB1 GLY 86 H 0.01 0.29 0.21 -0.55 8.43 8.40 2nzhB1 GLY 86 HA2 0.03 0.04 0.73 -0.51 4.01 4.29 2nzhB1 GLY 86 HA3 0.03 0.01 0.13 -0.51 4.01 3.68 2nzhB1 GLY 87 H 0.04 0.52 0.24 -0.55 8.43 8.68 2nzhB1 GLY 87 HA2 0.03 0.08 0.74 -0.51 4.01 4.35 2nzhB1 GLY 87 HA3 0.03 0.03 0.35 -0.51 4.01 3.90 2nzhB1 ILE 88 H 0.02 0.16 0.05 -0.55 8.25 7.94 2nzhB1 ILE 88 HA 0.03 0.38 0.85 -0.75 4.18 4.69 2nzhB1 ILE 88 HB 0.02 -0.06 0.17 -0.04 1.89 1.98 2nzhB1 ILE 88 HG12 0.03 0.09 -0.03 -0.04 1.49 1.54 2nzhB1 ILE 88 HG13 0.03 -0.03 -0.55 -0.04 1.21 0.62 2nzhB1 ILE 88 HG23 0.02 0.03 0.00 -0.04 0.93 0.95 2nzhB1 ILE 88 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 2nzhB1 PRO 89 HA 0.01 0.07 0.35 -0.51 4.44 4.36 2nzhB1 PRO 89 HB2 0.01 0.03 -0.11 -0.04 2.28 2.16 2nzhB1 PRO 89 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2nzhB1 PRO 89 HG2 0.01 0.04 -0.14 -0.04 2.03 1.90 2nzhB1 PRO 89 HG3 0.02 -0.00 -0.14 -0.04 2.03 1.87 2nzhB1 PRO 89 HD2 0.02 0.10 -0.16 -0.04 3.68 3.61 2nzhB1 PRO 89 HD3 0.03 0.30 -0.36 -0.04 3.65 3.57 2nzhB1 GLY 90 H 0.02 0.30 -0.34 -0.55 8.43 7.86 2nzhB1 GLY 90 HA2 0.01 0.08 0.49 -0.51 4.01 4.08 2nzhB1 GLY 90 HA3 0.01 0.07 0.16 -0.51 4.01 3.73 2nzhB1 GLN 91 H 0.01 0.14 0.12 -0.55 8.47 8.19 2nzhB1 GLN 91 HA 0.01 0.06 0.46 -0.75 4.36 4.14 2nzhB1 GLN 91 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 2nzhB1 GLN 91 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2nzhB1 GLN 91 HG2 0.01 0.00 0.08 -0.04 2.40 2.45 2nzhB1 GLN 91 HG3 0.01 0.00 0.08 -0.04 2.39 2.43 2nzhB1 GLN 91 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 2nzhB1 GLN 91 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2nzhB1 GLY 92 H 0.02 0.14 0.20 -0.55 8.43 8.24 2nzhB1 GLY 92 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 2nzhB1 GLY 92 HA3 0.01 0.06 0.46 -0.51 4.01 4.04 2nzhB1 ASP 93 H 0.02 0.40 -0.57 -0.55 8.40 7.69 2nzhB1 ASP 93 HA 0.02 0.09 0.83 -0.75 4.63 4.81 2nzhB1 ASP 93 HB2 0.01 0.02 -0.19 -0.04 2.71 2.51 2nzhB1 ASP 93 HB3 0.02 -0.11 -0.03 -0.04 2.70 2.54 2nzhB1 VAL 94 H 0.06 0.17 0.15 -0.55 8.24 8.07 2nzhB1 VAL 94 HA 0.06 0.36 0.81 -0.75 4.13 4.61 2nzhB1 VAL 94 HB 0.13 -0.08 0.01 -0.04 2.12 2.14 2nzhB1 VAL 94 HG13 0.07 -0.02 -0.34 -0.04 0.97 0.64 2nzhB1 VAL 94 HG23 0.05 0.00 -0.25 -0.04 0.95 0.71 2nzhB1 VAL 95 H 0.07 0.65 0.17 -0.55 8.24 8.59 2nzhB1 VAL 95 HA 0.20 0.12 0.80 -0.75 4.13 4.49 2nzhB1 VAL 95 HB 0.05 -0.08 0.16 -0.04 2.12 2.20 2nzhB1 VAL 95 HG13 0.06 0.04 -0.05 -0.04 0.97 0.98 2nzhB1 VAL 95 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.79 2nzhB1 LEU 96 H 0.29 0.14 0.03 -0.55 8.37 8.29 2nzhB1 LEU 96 HA 0.02 0.10 0.54 -0.75 4.35 4.26 2nzhB1 LEU 96 HB2 -0.02 -0.03 0.06 -0.04 1.64 1.61 2nzhB1 LEU 96 HB3 -0.07 0.19 0.04 -0.04 1.64 1.76 2nzhB1 LEU 96 HG -0.33 -0.06 -0.05 -0.04 1.64 1.16 2nzhB1 LEU 96 HD13 -0.62 0.00 -0.06 -0.04 0.93 0.21 2nzhB1 LEU 96 HD23 -0.10 -0.00 -0.12 -0.04 0.89 0.62 2nzhB1 LEU 97 H 0.01 0.41 0.35 -0.55 8.37 8.60 2nzhB1 LEU 97 HA 0.03 0.07 0.69 -0.75 4.35 4.38 2nzhB1 LEU 97 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 2nzhB1 LEU 97 HB3 0.02 0.02 -0.03 -0.04 1.64 1.60 2nzhB1 LEU 97 HG 0.02 -0.04 -0.28 -0.04 1.64 1.30 2nzhB1 LEU 97 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.78 2nzhB1 LEU 97 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 2nzhB1 GLN 98 H 0.02 0.22 0.14 -0.55 8.47 8.30 2nzhB1 GLN 98 HA 0.00 0.11 0.41 -0.75 4.36 4.13 2nzhB1 GLN 98 HB2 0.00 0.09 0.05 -0.04 2.15 2.24 2nzhB1 GLN 98 HB3 0.00 0.09 -0.10 -0.04 2.02 1.97 2nzhB1 GLN 98 HG2 0.02 -0.09 -0.10 -0.04 2.40 2.20 2nzhB1 GLN 98 HG3 0.01 -0.00 -0.33 -0.04 2.39 2.03 2nzhB1 GLN 98 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.88 2nzhB1 GLN 98 HE22 0.02 -0.07 -0.07 -0.04 7.69 7.52 2nzhB1 PRO 99 HA 0.01 0.08 0.69 -0.51 4.44 4.71 2nzhB1 PRO 99 HB2 0.01 0.28 0.02 -0.04 2.28 2.55 2nzhB1 PRO 99 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 2nzhB1 PRO 99 HG2 -0.00 0.01 -0.00 -0.04 2.03 1.99 2nzhB1 PRO 99 HG3 0.01 0.01 -0.02 -0.04 2.03 1.99 2nzhB1 PRO 99 HD2 -0.00 0.13 0.08 -0.04 3.68 3.84 2nzhB1 PRO 99 HD3 -0.00 0.11 -0.08 -0.04 3.65 3.64 2nzhB1 ASP 100 H 0.01 0.10 0.13 -0.55 8.40 8.09 2nzhB1 ASP 100 HA 0.01 0.16 0.43 -0.75 4.63 4.48 2nzhB1 ASP 100 HB2 0.01 0.00 0.12 -0.04 2.71 2.80 2nzhB1 ASP 100 HB3 0.01 0.01 0.07 -0.04 2.70 2.74 2nzhB1 GLN 101 H 0.01 0.12 -0.20 -0.55 8.47 7.84 2nzhB1 GLN 101 HA 0.00 0.16 0.35 -0.75 4.36 4.11 2nzhB1 GLN 101 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 2nzhB1 GLN 101 HB3 0.00 0.08 -0.02 -0.04 2.02 2.04 2nzhB1 GLN 101 HG2 0.01 -0.14 -0.09 -0.04 2.40 2.13 2nzhB1 GLN 101 HG3 0.00 0.12 -0.15 -0.04 2.39 2.32 2nzhB1 GLN 101 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2nzhB1 GLN 101 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 2nzhB1 PRO 102 HA -0.00 0.03 0.36 -0.51 4.44 4.31 2nzhB1 PRO 102 HB2 -0.00 0.02 -0.08 -0.04 2.28 2.17 2nzhB1 PRO 102 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2nzhB1 PRO 102 HG2 -0.00 0.01 0.08 -0.04 2.03 2.07 2nzhB1 PRO 102 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2nzhB1 PRO 102 HD2 0.00 0.08 0.20 -0.04 3.68 3.91 2nzhB1 PRO 102 HD3 -0.00 0.15 0.13 -0.04 3.65 3.89 2nzhB1 VAL 103 H -0.00 0.21 0.21 -0.55 8.24 8.10 2nzhB1 VAL 103 HA 0.00 0.16 0.69 -0.75 4.13 4.23 2nzhB1 VAL 103 HB 0.01 0.02 0.10 -0.04 2.12 2.21 2nzhB1 VAL 103 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 2nzhB1 VAL 103 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 2nzhB1 PRO 104 HA -0.00 0.01 0.48 -0.51 4.44 4.42 2nzhB1 PRO 104 HB2 0.01 0.04 -0.05 -0.04 2.28 2.24 2nzhB1 PRO 104 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2nzhB1 PRO 104 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2nzhB1 PRO 104 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2nzhB1 PRO 104 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 2nzhB1 PRO 104 HD3 0.01 0.16 0.16 -0.04 3.65 3.93 2nzhB1 ASN 105 H -0.01 0.05 0.13 -0.55 8.53 8.15 2nzhB1 ASN 105 HA -0.01 0.07 0.33 -0.75 4.76 4.40 2nzhB1 ASN 105 HB2 -0.01 -0.14 0.02 -0.04 2.88 2.72 2nzhB1 ASN 105 HB3 -0.02 0.06 -0.16 -0.04 2.79 2.62 2nzhB1 ASN 105 HD21 -0.06 0.03 0.05 -0.04 7.03 7.01 2nzhB1 ASN 105 HD22 -0.03 -0.09 0.03 -0.04 7.74 7.61 2nzhB1 GLY 106 H 0.09 0.68 0.25 -0.55 8.43 8.91 2nzhB1 GLY 106 HA2 0.16 0.04 0.38 -0.51 4.01 4.08 2nzhB1 GLY 106 HA3 0.08 0.08 0.53 -0.51 4.01 4.20 2nzhB1 THR 107 H 0.05 0.27 -0.13 -0.55 8.28 7.91 2nzhB1 THR 107 HA 0.03 0.02 0.55 -0.75 4.39 4.23 2nzhB1 THR 107 HB 0.03 -0.09 0.08 -0.04 4.32 4.30 2nzhB1 THR 107 HG23 0.02 0.01 -0.13 -0.04 1.22 1.09 2nzhB1 LYS 108 H 0.02 0.08 0.19 -0.55 8.42 8.16 2nzhB1 LYS 108 HA 0.02 0.22 0.62 -0.75 4.32 4.43 2nzhB1 LYS 108 HB2 0.01 0.03 0.10 -0.04 1.87 1.96 2nzhB1 LYS 108 HB3 0.02 -0.09 0.16 -0.04 1.79 1.84 2nzhB1 LYS 108 HG2 0.03 -0.11 -0.18 -0.04 1.46 1.16 2nzhB1 LYS 108 HG3 0.02 0.22 -0.10 -0.04 1.46 1.56 2nzhB1 LYS 108 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 2nzhB1 LYS 108 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 2nzhB1 LYS 108 HE2 -0.04 0.07 0.14 -0.04 2.99 3.12 2nzhB1 LYS 108 HE3 -0.03 -0.06 0.04 -0.04 2.99 2.90 2nzhB1 ILE 109 H 0.02 0.70 0.31 -0.55 8.25 8.74 2nzhB1 ILE 109 HA 0.06 0.09 0.79 -0.75 4.18 4.37 2nzhB1 ILE 109 HB 0.05 -0.01 0.02 -0.04 1.89 1.91 2nzhB1 ILE 109 HG12 0.04 -0.01 -0.36 -0.04 1.49 1.12 2nzhB1 ILE 109 HG13 0.05 -0.04 -0.17 -0.04 1.21 1.00 2nzhB1 ILE 109 HG23 0.13 -0.01 -0.17 -0.04 0.93 0.84 2nzhB1 ILE 109 HD13 0.04 0.00 -0.29 -0.04 0.88 0.60 2nzhB1 GLY 110 H 0.09 0.25 0.02 -0.55 8.43 8.26 2nzhB1 GLY 110 HA2 0.37 0.21 0.46 -0.51 4.01 4.54 2nzhB1 GLY 110 HA3 0.14 0.07 0.11 -0.51 4.01 3.81