============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 37 0.840 5.388 -6.279 7.141 -99.200 -91.000 TYR 48 0.840 14.283 -3.693 -0.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0rA4 MET 1 HA 0.00 -0.07 0.10 -0.75 4.52 3.80 1z0rA4 MET 1 HB2 0.00 -0.01 -0.02 -0.04 2.15 2.08 1z0rA4 MET 1 HB3 0.00 -0.05 0.04 -0.04 2.03 1.99 1z0rA4 MET 1 HG2 0.00 0.04 0.01 -0.04 2.63 2.63 1z0rA4 MET 1 HG3 0.00 -0.03 0.01 -0.04 2.56 2.50 1z0rA4 MET 1 HE3 0.00 0.01 0.04 -0.04 2.10 2.11 1z0rA4 LYS 2 H 0.00 0.03 0.08 -0.55 8.42 7.99 1z0rA4 LYS 2 HA 0.00 -0.02 0.30 -0.75 4.32 3.85 1z0rA4 LYS 2 HB2 0.00 -0.01 -0.17 -0.04 1.87 1.65 1z0rA4 LYS 2 HB3 0.00 0.29 0.14 -0.04 1.79 2.19 1z0rA4 LYS 2 HG2 0.00 -0.16 0.19 -0.04 1.46 1.45 1z0rA4 LYS 2 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 1z0rA4 LYS 2 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1z0rA4 LYS 2 HD3 0.00 0.11 0.08 -0.04 1.68 1.83 1z0rA4 LYS 2 HE2 0.00 -0.08 0.08 -0.04 2.99 2.95 1z0rA4 LYS 2 HE3 0.00 0.02 0.04 -0.04 2.99 3.00 1z0rA4 SER 3 H 0.00 0.06 0.17 -0.55 8.46 8.15 1z0rA4 SER 3 HA 0.01 -0.06 0.53 -0.75 4.49 4.21 1z0rA4 SER 3 HB2 0.01 0.00 0.15 -0.04 3.95 4.07 1z0rA4 SER 3 HB3 0.00 0.08 -0.01 -0.04 3.93 3.96 1z0rA4 THR 4 H 0.01 -0.16 0.24 -0.55 8.28 7.82 1z0rA4 THR 4 HA 0.00 0.35 0.96 -0.75 4.39 4.95 1z0rA4 THR 4 HB 0.00 -0.00 -0.01 -0.04 4.32 4.27 1z0rA4 THR 4 HG23 0.00 0.12 -0.31 -0.04 1.22 0.99 1z0rA4 GLY 5 H 0.00 -0.09 0.22 -0.55 8.43 8.02 1z0rA4 GLY 5 HA2 0.00 0.02 0.32 -0.51 4.01 3.85 1z0rA4 GLY 5 HA3 0.00 0.17 0.65 -0.51 4.01 4.32 1z0rA4 ILE 6 H 0.00 -0.07 -0.07 -0.55 8.25 7.57 1z0rA4 ILE 6 HA 0.00 0.14 0.55 -0.75 4.18 4.12 1z0rA4 ILE 6 HB 0.00 -0.09 0.06 -0.04 1.89 1.82 1z0rA4 ILE 6 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.41 1z0rA4 ILE 6 HG13 0.00 0.03 0.00 -0.04 1.21 1.21 1z0rA4 ILE 6 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 1z0rA4 ILE 6 HD13 0.00 0.01 -0.22 -0.04 0.88 0.63 1z0rA4 VAL 7 H 0.00 0.16 0.19 -0.55 8.24 8.04 1z0rA4 VAL 7 HA 0.00 0.15 0.80 -0.75 4.13 4.33 1z0rA4 VAL 7 HB 0.00 0.02 0.07 -0.04 2.12 2.17 1z0rA4 VAL 7 HG13 0.00 0.02 0.00 -0.04 0.97 0.95 1z0rA4 VAL 7 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 1z0rA4 ARG 8 H 0.00 0.23 0.19 -0.55 8.46 8.33 1z0rA4 ARG 8 HA 0.00 0.12 0.72 -0.75 4.34 4.43 1z0rA4 ARG 8 HB2 0.00 -0.04 -0.11 -0.04 1.90 1.72 1z0rA4 ARG 8 HB3 0.00 -0.04 0.09 -0.04 1.80 1.81 1z0rA4 ARG 8 HG2 0.00 -0.01 -0.71 -0.04 1.67 0.91 1z0rA4 ARG 8 HG3 0.00 0.13 -0.06 -0.04 1.67 1.70 1z0rA4 ARG 8 HD2 0.00 0.09 0.08 -0.04 3.22 3.35 1z0rA4 ARG 8 HD3 0.00 -0.12 0.19 -0.04 3.22 3.24 1z0rA4 LYS 9 H 0.00 0.13 0.18 -0.55 8.42 8.17 1z0rA4 LYS 9 HA 0.00 0.17 0.63 -0.75 4.32 4.36 1z0rA4 LYS 9 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 1z0rA4 LYS 9 HB3 0.00 0.02 0.14 -0.04 1.79 1.91 1z0rA4 LYS 9 HG2 0.00 -0.03 0.03 -0.04 1.46 1.41 1z0rA4 LYS 9 HG3 0.00 0.03 0.06 -0.04 1.46 1.52 1z0rA4 LYS 9 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1z0rA4 LYS 9 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1z0rA4 LYS 9 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1z0rA4 LYS 9 HE3 0.00 0.00 -0.10 -0.04 2.99 2.86 1z0rA4 VAL 10 H 0.00 0.21 0.10 -0.55 8.24 8.01 1z0rA4 VAL 10 HA -0.00 0.13 0.34 -0.75 4.13 3.84 1z0rA4 VAL 10 HB -0.00 0.05 -0.04 -0.04 2.12 2.09 1z0rA4 VAL 10 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.77 1z0rA4 VAL 10 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 1z0rA4 ASP 11 H -0.00 -0.05 -0.46 -0.55 8.40 7.34 1z0rA4 ASP 11 HA -0.00 0.04 0.27 -0.75 4.63 4.19 1z0rA4 ASP 11 HB2 -0.00 0.64 -0.25 -0.04 2.71 3.06 1z0rA4 ASP 11 HB3 -0.00 -0.42 0.37 -0.04 2.70 2.61 1z0rA4 GLU 12 H -0.00 -0.07 0.27 -0.55 8.60 8.25 1z0rA4 GLU 12 HA -0.00 0.25 0.83 -0.75 4.29 4.62 1z0rA4 GLU 12 HB2 -0.00 0.06 -0.04 -0.04 2.09 2.07 1z0rA4 GLU 12 HB3 -0.00 0.08 0.05 -0.04 1.99 2.08 1z0rA4 GLU 12 HG2 -0.00 -0.18 0.14 -0.04 2.34 2.26 1z0rA4 GLU 12 HG3 -0.00 0.07 0.03 -0.04 2.34 2.39 1z0rA4 LEU 13 H -0.00 -0.03 0.24 -0.55 8.37 8.04 1z0rA4 LEU 13 HA -0.00 0.16 0.50 -0.75 4.35 4.25 1z0rA4 LEU 13 HB2 -0.00 -0.09 0.13 -0.04 1.64 1.64 1z0rA4 LEU 13 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 1z0rA4 LEU 13 HG -0.00 0.04 0.05 -0.04 1.64 1.69 1z0rA4 LEU 13 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1z0rA4 LEU 13 HD23 -0.00 -0.03 0.07 -0.04 0.89 0.89 1z0rA4 GLY 14 H -0.00 -0.12 -0.18 -0.55 8.43 7.57 1z0rA4 GLY 14 HA2 -0.00 0.11 0.15 -0.51 4.01 3.75 1z0rA4 GLY 14 HA3 -0.00 0.20 0.83 -0.51 4.01 4.53 1z0rA4 ARG 15 H -0.00 -0.20 0.00 -0.55 8.46 7.71 1z0rA4 ARG 15 HA -0.01 0.20 0.83 -0.75 4.34 4.61 1z0rA4 ARG 15 HB2 -0.00 0.08 -0.10 -0.04 1.90 1.84 1z0rA4 ARG 15 HB3 -0.01 0.06 -0.08 -0.04 1.80 1.74 1z0rA4 ARG 15 HG2 -0.00 -0.24 0.11 -0.04 1.67 1.50 1z0rA4 ARG 15 HG3 -0.00 0.01 -0.03 -0.04 1.67 1.61 1z0rA4 ARG 15 HD2 -0.01 0.07 -0.03 -0.04 3.22 3.21 1z0rA4 ARG 15 HD3 -0.01 0.05 -0.04 -0.04 3.22 3.18 1z0rA4 VAL 16 H -0.00 0.20 0.11 -0.55 8.24 8.00 1z0rA4 VAL 16 HA -0.00 0.33 0.72 -0.75 4.13 4.42 1z0rA4 VAL 16 HB -0.00 0.01 -0.01 -0.04 2.12 2.08 1z0rA4 VAL 16 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.86 1z0rA4 VAL 16 HG23 0.00 0.02 -0.32 -0.04 0.95 0.61 1z0rA4 VAL 17 H -0.00 0.35 0.13 -0.55 8.24 8.17 1z0rA4 VAL 17 HA -0.00 0.10 0.44 -0.75 4.13 3.92 1z0rA4 VAL 17 HB 0.00 -0.05 0.21 -0.04 2.12 2.24 1z0rA4 VAL 17 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1z0rA4 VAL 17 HG23 -0.00 0.02 0.04 -0.04 0.95 0.96 1z0rA4 ILE 18 H 0.00 0.43 0.21 -0.55 8.25 8.35 1z0rA4 ILE 18 HA 0.00 0.09 0.44 -0.75 4.18 3.96 1z0rA4 ILE 18 HB 0.00 0.00 0.01 -0.04 1.89 1.87 1z0rA4 ILE 18 HG12 0.01 -0.03 -0.35 -0.04 1.49 1.07 1z0rA4 ILE 18 HG13 0.01 0.01 -0.11 -0.04 1.21 1.08 1z0rA4 ILE 18 HG23 0.00 0.05 0.06 -0.04 0.93 1.00 1z0rA4 ILE 18 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.70 1z0rA4 PRO 19 HA 0.00 0.07 0.28 -0.51 4.44 4.29 1z0rA4 PRO 19 HB2 0.00 -0.20 0.06 -0.04 2.28 2.10 1z0rA4 PRO 19 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 1z0rA4 PRO 19 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 1z0rA4 PRO 19 HG3 0.00 0.14 0.07 -0.04 2.03 2.20 1z0rA4 PRO 19 HD2 0.00 0.05 0.15 -0.04 3.68 3.85 1z0rA4 PRO 19 HD3 0.00 0.26 0.24 -0.04 3.65 4.11 1z0rA4 ILE 20 H 0.00 0.21 0.16 -0.55 8.25 8.08 1z0rA4 ILE 20 HA 0.00 0.11 0.36 -0.75 4.18 3.90 1z0rA4 ILE 20 HB 0.00 0.06 0.02 -0.04 1.89 1.93 1z0rA4 ILE 20 HG12 0.00 0.06 0.05 -0.04 1.49 1.56 1z0rA4 ILE 20 HG13 0.00 -0.28 0.13 -0.04 1.21 1.02 1z0rA4 ILE 20 HG23 0.00 0.02 0.07 -0.04 0.93 0.98 1z0rA4 ILE 20 HD13 0.00 0.04 -0.15 -0.04 0.88 0.73 1z0rA4 GLU 21 H 0.00 0.05 -0.38 -0.55 8.60 7.73 1z0rA4 GLU 21 HA 0.00 0.14 0.25 -0.75 4.29 3.93 1z0rA4 GLU 21 HB2 0.00 0.15 -0.06 -0.04 2.09 2.14 1z0rA4 GLU 21 HB3 0.00 0.05 0.03 -0.04 1.99 2.03 1z0rA4 GLU 21 HG2 0.00 -0.17 0.02 -0.04 2.34 2.15 1z0rA4 GLU 21 HG3 0.00 0.00 -0.04 -0.04 2.34 2.27 1z0rA4 LEU 22 H 0.00 0.16 -0.30 -0.55 8.37 7.69 1z0rA4 LEU 22 HA 0.01 0.13 0.51 -0.75 4.35 4.24 1z0rA4 LEU 22 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 1z0rA4 LEU 22 HB3 0.01 0.00 -0.04 -0.04 1.64 1.57 1z0rA4 LEU 22 HG 0.01 0.17 -0.03 -0.04 1.64 1.75 1z0rA4 LEU 22 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.84 1z0rA4 LEU 22 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 1z0rA4 ARG 23 H 0.01 0.51 -0.19 -0.55 8.46 8.24 1z0rA4 ARG 23 HA 0.01 0.02 0.32 -0.75 4.34 3.94 1z0rA4 ARG 23 HB2 0.01 -0.07 -0.21 -0.04 1.90 1.60 1z0rA4 ARG 23 HB3 0.01 0.05 -0.11 -0.04 1.80 1.70 1z0rA4 ARG 23 HG2 0.01 -0.05 -0.14 -0.04 1.67 1.44 1z0rA4 ARG 23 HG3 0.01 0.31 0.05 -0.04 1.67 2.00 1z0rA4 ARG 23 HD2 0.01 0.10 -0.68 -0.04 3.22 2.61 1z0rA4 ARG 23 HD3 0.01 -0.24 -0.18 -0.04 3.22 2.77 1z0rA4 ARG 24 H 0.01 0.20 -0.73 -0.55 8.46 7.38 1z0rA4 ARG 24 HA 0.01 0.11 0.55 -0.75 4.34 4.25 1z0rA4 ARG 24 HB2 0.00 -0.00 0.05 -0.04 1.90 1.91 1z0rA4 ARG 24 HB3 0.00 0.06 0.17 -0.04 1.80 1.99 1z0rA4 ARG 24 HG2 0.00 -0.01 0.07 -0.04 1.67 1.70 1z0rA4 ARG 24 HG3 0.00 -0.07 -0.01 -0.04 1.67 1.55 1z0rA4 ARG 24 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.14 1z0rA4 ARG 24 HD3 0.00 0.06 -0.55 -0.04 3.22 2.68 1z0rA4 THR 25 H 0.00 0.19 -0.39 -0.55 8.28 7.53 1z0rA4 THR 25 HA 0.00 0.09 0.59 -0.75 4.39 4.31 1z0rA4 THR 25 HB 0.00 0.21 0.28 -0.04 4.32 4.77 1z0rA4 THR 25 HG23 0.00 -0.01 0.02 -0.04 1.22 1.20 1z0rA4 LEU 26 H 0.00 0.37 -0.09 -0.55 8.37 8.11 1z0rA4 LEU 26 HA -0.00 0.13 0.60 -0.75 4.35 4.32 1z0rA4 LEU 26 HB2 0.00 -0.08 0.02 -0.04 1.64 1.55 1z0rA4 LEU 26 HB3 -0.00 -0.02 0.09 -0.04 1.64 1.67 1z0rA4 LEU 26 HG 0.01 -0.02 -0.01 -0.04 1.64 1.57 1z0rA4 LEU 26 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1z0rA4 LEU 26 HD23 0.01 0.11 -0.08 -0.04 0.89 0.89 1z0rA4 GLY 27 H 0.00 0.05 -0.63 -0.55 8.43 7.31 1z0rA4 GLY 27 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 1z0rA4 GLY 27 HA3 -0.00 0.05 0.49 -0.51 4.01 4.04 1z0rA4 ILE 28 H 0.01 0.05 -0.21 -0.55 8.25 7.55 1z0rA4 ILE 28 HA 0.03 0.13 0.62 -0.75 4.18 4.20 1z0rA4 ILE 28 HB 0.05 -0.14 0.17 -0.04 1.89 1.93 1z0rA4 ILE 28 HG12 0.01 0.02 0.06 -0.04 1.49 1.54 1z0rA4 ILE 28 HG13 0.02 0.01 -0.26 -0.04 1.21 0.94 1z0rA4 ILE 28 HG23 0.00 0.01 -0.06 -0.04 0.93 0.85 1z0rA4 ILE 28 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.75 1z0rA4 ALA 29 H 0.04 0.20 0.14 -0.55 8.40 8.24 1z0rA4 ALA 29 HA 0.02 0.17 0.51 -0.75 4.34 4.28 1z0rA4 ALA 29 HB3 0.02 0.03 -0.09 -0.04 1.41 1.33 1z0rA4 GLU 30 H 0.01 0.19 0.13 -0.55 8.60 8.39 1z0rA4 GLU 30 HA 0.01 0.15 0.50 -0.75 4.29 4.19 1z0rA4 GLU 30 HB2 0.00 0.06 0.03 -0.04 2.09 2.14 1z0rA4 GLU 30 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 1z0rA4 GLU 30 HG2 0.01 -0.07 0.17 -0.04 2.34 2.41 1z0rA4 GLU 30 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 1z0rA4 LYS 31 H 0.01 0.03 -0.08 -0.55 8.42 7.83 1z0rA4 LYS 31 HA -0.01 0.14 0.43 -0.75 4.32 4.12 1z0rA4 LYS 31 HB2 0.01 0.01 -0.04 -0.04 1.87 1.80 1z0rA4 LYS 31 HB3 -0.01 0.04 0.11 -0.04 1.79 1.89 1z0rA4 LYS 31 HG2 0.00 -0.15 0.06 -0.04 1.46 1.33 1z0rA4 LYS 31 HG3 0.00 0.03 0.01 -0.04 1.46 1.47 1z0rA4 LYS 31 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1z0rA4 LYS 31 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1z0rA4 LYS 31 HE2 -0.01 0.10 -0.08 -0.04 2.99 2.96 1z0rA4 LYS 31 HE3 -0.00 -0.10 -0.18 -0.04 2.99 2.67 1z0rA4 ASP 32 H 0.02 0.04 -1.15 -0.55 8.40 6.77 1z0rA4 ASP 32 HA 0.04 0.12 0.44 -0.75 4.63 4.48 1z0rA4 ASP 32 HB2 0.07 -0.13 0.03 -0.04 2.71 2.64 1z0rA4 ASP 32 HB3 0.07 0.17 0.06 -0.04 2.70 2.96 1z0rA4 ALA 33 H 0.23 0.15 0.19 -0.55 8.40 8.42 1z0rA4 ALA 33 HA -0.00 0.24 0.92 -0.75 4.34 4.74 1z0rA4 ALA 33 HB3 -0.21 0.02 -0.01 -0.04 1.41 1.17 1z0rA4 LEU 34 H 0.01 0.26 0.15 -0.55 8.37 8.25 1z0rA4 LEU 34 HA 0.06 0.11 1.10 -0.75 4.35 4.86 1z0rA4 LEU 34 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.60 1z0rA4 LEU 34 HB3 -0.02 0.05 -0.16 -0.04 1.64 1.48 1z0rA4 LEU 34 HG 0.04 -0.05 -0.43 -0.04 1.64 1.15 1z0rA4 LEU 34 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1z0rA4 LEU 34 HD23 0.03 -0.01 -0.26 -0.04 0.89 0.61 1z0rA4 GLU 35 H -0.03 0.60 -0.12 -0.55 8.60 8.50 1z0rA4 GLU 35 HA -0.14 0.07 0.72 -0.75 4.29 4.19 1z0rA4 GLU 35 HB2 -0.00 -0.10 -0.04 -0.04 2.09 1.90 1z0rA4 GLU 35 HB3 -0.15 0.03 0.06 -0.04 1.99 1.89 1z0rA4 GLU 35 HG2 -0.32 0.05 -0.11 -0.04 2.34 1.92 1z0rA4 GLU 35 HG3 -0.07 -0.00 0.03 -0.04 2.34 2.25 1z0rA4 ILE 36 H -0.21 0.20 0.23 -0.55 8.25 7.92 1z0rA4 ILE 36 HA -0.27 0.18 0.71 -0.75 4.18 4.06 1z0rA4 ILE 36 HB -0.10 -0.01 0.14 -0.04 1.89 1.87 1z0rA4 ILE 36 HG12 -0.05 -0.03 -0.06 -0.04 1.49 1.31 1z0rA4 ILE 36 HG13 -0.09 -0.07 -0.24 -0.04 1.21 0.76 1z0rA4 ILE 36 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.68 1z0rA4 ILE 36 HD13 -0.05 0.04 0.07 -0.04 0.88 0.90 1z0rA4 TYR 37 H -0.07 0.62 0.39 -0.55 8.29 8.68 1z0rA4 TYR 37 HA 0.01 0.19 0.83 -0.75 4.56 4.84 1z0rA4 TYR 37 HB2 0.01 -0.04 0.02 -0.04 3.06 3.00 1z0rA4 TYR 37 HB3 0.01 -0.03 0.14 -0.04 2.98 3.06 1z0rA4 TYR 37 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.08 1z0rA4 TYR 37 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.72 1z0rA4 VAL 38 H 0.15 0.26 0.16 -0.55 8.24 8.26 1z0rA4 VAL 38 HA 0.07 0.26 0.69 -0.75 4.13 4.39 1z0rA4 VAL 38 HB 0.04 -0.04 -0.08 -0.04 2.12 2.01 1z0rA4 VAL 38 HG13 0.03 0.00 -0.43 -0.04 0.97 0.53 1z0rA4 VAL 38 HG23 0.03 -0.01 -0.31 -0.04 0.95 0.62 1z0rA4 ASP 39 H 0.04 0.77 0.21 -0.55 8.40 8.86 1z0rA4 ASP 39 HA 0.01 0.17 0.96 -0.75 4.63 5.02 1z0rA4 ASP 39 HB2 0.01 0.03 -0.06 -0.04 2.71 2.64 1z0rA4 ASP 39 HB3 0.02 -0.00 0.10 -0.04 2.70 2.77 1z0rA4 ASP 40 H 0.01 0.21 0.07 -0.55 8.40 8.15 1z0rA4 ASP 40 HA 0.01 0.06 0.39 -0.75 4.63 4.33 1z0rA4 ASP 40 HB2 0.01 0.16 0.11 -0.04 2.71 2.95 1z0rA4 ASP 40 HB3 0.01 0.05 0.13 -0.04 2.70 2.84 1z0rA4 GLU 41 H 0.01 0.37 0.37 -0.55 8.60 8.80 1z0rA4 GLU 41 HA 0.01 0.17 0.67 -0.75 4.29 4.39 1z0rA4 GLU 41 HB2 0.01 0.00 0.16 -0.04 2.09 2.22 1z0rA4 GLU 41 HB3 0.01 0.04 -0.14 -0.04 1.99 1.86 1z0rA4 GLU 41 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.23 1z0rA4 GLU 41 HG3 0.01 0.04 -0.15 -0.04 2.34 2.20 1z0rA4 LYS 42 H 0.02 0.40 0.05 -0.55 8.42 8.34 1z0rA4 LYS 42 HA 0.02 0.24 1.10 -0.75 4.32 4.91 1z0rA4 LYS 42 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 1z0rA4 LYS 42 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.70 1z0rA4 LYS 42 HG2 0.01 0.21 0.18 -0.04 1.46 1.82 1z0rA4 LYS 42 HG3 0.02 -0.12 -0.15 -0.04 1.46 1.17 1z0rA4 LYS 42 HD2 0.02 0.04 -0.04 -0.04 1.69 1.66 1z0rA4 LYS 42 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1z0rA4 LYS 42 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.84 1z0rA4 LYS 42 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1z0rA4 ILE 43 H 0.02 0.15 0.19 -0.55 8.25 8.06 1z0rA4 ILE 43 HA 0.04 0.25 0.59 -0.75 4.18 4.31 1z0rA4 ILE 43 HB 0.02 -0.03 0.10 -0.04 1.89 1.93 1z0rA4 ILE 43 HG12 0.01 0.06 -0.07 -0.04 1.49 1.46 1z0rA4 ILE 43 HG13 0.01 -0.09 0.03 -0.04 1.21 1.13 1z0rA4 ILE 43 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 1z0rA4 ILE 43 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 1z0rA4 ILE 44 H 0.07 0.87 0.19 -0.55 8.25 8.84 1z0rA4 ILE 44 HA 0.07 0.17 0.92 -0.75 4.18 4.58 1z0rA4 ILE 44 HB 0.38 -0.02 0.05 -0.04 1.89 2.26 1z0rA4 ILE 44 HG12 0.14 -0.00 -0.62 -0.04 1.49 0.97 1z0rA4 ILE 44 HG13 0.10 0.02 -0.22 -0.04 1.21 1.06 1z0rA4 ILE 44 HG23 0.08 0.02 -0.09 -0.04 0.93 0.90 1z0rA4 ILE 44 HD13 0.05 0.01 -0.44 -0.04 0.88 0.46 1z0rA4 LEU 45 H 0.04 0.20 0.01 -0.55 8.37 8.07 1z0rA4 LEU 45 HA -0.06 0.14 0.71 -0.75 4.35 4.39 1z0rA4 LEU 45 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1z0rA4 LEU 45 HB3 -0.00 0.03 -0.11 -0.04 1.64 1.52 1z0rA4 LEU 45 HG -0.03 0.05 -0.11 -0.04 1.64 1.50 1z0rA4 LEU 45 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1z0rA4 LEU 45 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.78 1z0rA4 LYS 46 H -0.08 0.62 0.16 -0.55 8.42 8.56 1z0rA4 LYS 46 HA 0.06 0.14 0.88 -0.75 4.32 4.64 1z0rA4 LYS 46 HB2 0.35 -0.05 -0.01 -0.04 1.87 2.12 1z0rA4 LYS 46 HB3 0.21 0.10 0.09 -0.04 1.79 2.14 1z0rA4 LYS 46 HG2 0.07 0.12 0.12 -0.04 1.46 1.73 1z0rA4 LYS 46 HG3 0.08 -0.04 0.11 -0.04 1.46 1.57 1z0rA4 LYS 46 HD2 0.23 0.02 -0.00 -0.04 1.69 1.90 1z0rA4 LYS 46 HD3 0.07 -0.01 0.01 -0.04 1.68 1.71 1z0rA4 LYS 46 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1z0rA4 LYS 46 HE3 0.22 0.00 -0.03 -0.04 2.99 3.14 1z0rA4 LYS 47 H 0.01 0.12 0.14 -0.55 8.42 8.14 1z0rA4 LYS 47 HA 0.02 0.08 0.71 -0.75 4.32 4.38 1z0rA4 LYS 47 HB2 -0.10 0.03 0.16 -0.04 1.87 1.91 1z0rA4 LYS 47 HB3 -0.03 -0.03 0.14 -0.04 1.79 1.83 1z0rA4 LYS 47 HG2 -0.04 -0.10 0.11 -0.04 1.46 1.38 1z0rA4 LYS 47 HG3 -0.14 0.24 -0.16 -0.04 1.46 1.36 1z0rA4 LYS 47 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.54 1z0rA4 LYS 47 HD3 -0.13 0.01 0.02 -0.04 1.68 1.54 1z0rA4 LYS 47 HE2 -0.04 0.14 0.04 -0.04 2.99 3.09 1z0rA4 LYS 47 HE3 -0.03 -0.08 0.07 -0.04 2.99 2.91 1z0rA4 TYR 48 H 0.17 0.53 0.32 -0.55 8.29 8.76 1z0rA4 TYR 48 HA -0.02 -0.00 0.33 -0.75 4.56 4.11 1z0rA4 TYR 48 HB2 -0.01 -0.01 -0.01 -0.04 3.06 2.98 1z0rA4 TYR 48 HB3 -0.02 -0.04 -0.23 -0.04 2.98 2.65 1z0rA4 TYR 48 HD2 -0.00 0.21 -0.04 -0.04 7.15 7.28 1z0rA4 TYR 48 HE2 -0.00 -0.00 -0.06 -0.04 6.85 6.74 1z0rA4 LYS 49 H 0.16 0.07 0.11 -0.55 8.42 8.21 1z0rA4 LYS 49 HA -0.03 0.16 0.45 -0.75 4.32 4.15 1z0rA4 LYS 49 HB2 0.07 0.00 0.16 -0.04 1.87 2.07 1z0rA4 LYS 49 HB3 0.09 0.02 0.19 -0.04 1.79 2.05 1z0rA4 LYS 49 HG2 0.04 0.01 0.03 -0.04 1.46 1.50 1z0rA4 LYS 49 HG3 0.02 -0.12 -0.03 -0.04 1.46 1.29 1z0rA4 LYS 49 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 1z0rA4 LYS 49 HD3 0.01 0.09 0.06 -0.04 1.68 1.79 1z0rA4 LYS 49 HE2 0.08 -0.02 0.03 -0.04 2.99 3.03 1z0rA4 LYS 49 HE3 0.05 -0.02 0.01 -0.04 2.99 3.00 1z0rA4 PRO 50 HA -0.12 0.10 0.21 -0.51 4.44 4.12 1z0rA4 PRO 50 HB2 -0.09 -0.01 0.13 -0.04 2.28 2.27 1z0rA4 PRO 50 HB3 -0.31 0.05 0.07 -0.04 2.02 1.80 1z0rA4 PRO 50 HG2 -0.07 -0.01 -0.04 -0.04 2.03 1.87 1z0rA4 PRO 50 HG3 -0.12 0.05 0.06 -0.04 2.03 1.97 1z0rA4 PRO 50 HD2 -0.06 0.01 0.16 -0.04 3.68 3.75 1z0rA4 PRO 50 HD3 -0.16 0.38 0.29 -0.04 3.65 4.12 1z0rA4 ASN 51 H 0.01 0.02 -0.90 -0.55 8.53 7.13 1z0rA4 ASN 51 HA 0.01 0.07 0.60 -0.75 4.76 4.69 1z0rA4 ASN 51 HB2 0.01 -0.00 0.01 -0.04 2.88 2.86 1z0rA4 ASN 51 HB3 0.03 -0.01 0.06 -0.04 2.79 2.82 1z0rA4 ASN 51 HD21 0.03 0.00 -0.08 -0.04 7.03 6.94 1z0rA4 ASN 51 HD22 0.02 -0.03 -0.19 -0.04 7.74 7.50 1z0rA4 MET 52 H 0.03 0.26 0.21 -0.55 8.47 8.43 1z0rA4 MET 52 HA 0.04 0.16 0.90 -0.75 4.52 4.86 1z0rA4 MET 52 HB2 0.03 -0.00 0.11 -0.04 2.15 2.25 1z0rA4 MET 52 HB3 0.03 0.01 0.01 -0.04 2.03 2.04 1z0rA4 MET 52 HG2 0.08 0.04 -0.13 -0.04 2.63 2.57 1z0rA4 MET 52 HG3 0.08 0.10 -0.33 -0.04 2.56 2.37 1z0rA4 MET 52 HE3 0.04 0.01 0.01 -0.04 2.10 2.11 1z0rA4 THR 53 H 0.02 0.18 0.01 -0.55 8.28 7.94 1z0rA4 THR 53 HA 0.01 0.14 0.26 -0.75 4.39 4.06 1z0rA4 THR 53 HB 0.01 0.01 0.07 -0.04 4.32 4.37 1z0rA4 THR 53 HG23 0.01 0.01 0.02 -0.04 1.22 1.21