============================================================================= 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 5.363 -6.448 7.102 -99.200 -91.000 TYR 48 0.840 13.499 -7.328 0.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0rA2 MET 1 HA 0.00 -0.01 0.12 -0.75 4.52 3.87 1z0rA2 MET 1 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 1z0rA2 MET 1 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.95 1z0rA2 MET 1 HG2 0.00 0.02 0.15 -0.04 2.63 2.76 1z0rA2 MET 1 HG3 0.00 0.02 0.07 -0.04 2.56 2.61 1z0rA2 MET 1 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 1z0rA2 LYS 2 H 0.00 0.27 -0.09 -0.55 8.42 8.05 1z0rA2 LYS 2 HA 0.01 0.14 0.52 -0.75 4.32 4.23 1z0rA2 LYS 2 HB2 0.00 0.10 -0.11 -0.04 1.87 1.83 1z0rA2 LYS 2 HB3 0.00 0.08 0.09 -0.04 1.79 1.92 1z0rA2 LYS 2 HG2 0.01 -0.06 0.15 -0.04 1.46 1.51 1z0rA2 LYS 2 HG3 0.00 0.07 0.08 -0.04 1.46 1.58 1z0rA2 LYS 2 HD2 0.00 0.05 0.04 -0.04 1.69 1.73 1z0rA2 LYS 2 HD3 0.00 0.08 0.10 -0.04 1.68 1.82 1z0rA2 LYS 2 HE2 0.00 0.02 0.04 -0.04 2.99 3.02 1z0rA2 LYS 2 HE3 0.01 -0.07 0.08 -0.04 2.99 2.96 1z0rA2 SER 3 H 0.01 0.13 0.12 -0.55 8.46 8.17 1z0rA2 SER 3 HA 0.01 -0.01 0.68 -0.75 4.49 4.42 1z0rA2 SER 3 HB2 0.01 -0.04 0.02 -0.04 3.95 3.89 1z0rA2 SER 3 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 1z0rA2 THR 4 H 0.01 0.06 0.26 -0.55 8.28 8.06 1z0rA2 THR 4 HA 0.00 0.26 0.71 -0.75 4.39 4.62 1z0rA2 THR 4 HB 0.00 0.01 0.02 -0.04 4.32 4.31 1z0rA2 THR 4 HG23 0.00 0.06 -0.04 -0.04 1.22 1.20 1z0rA2 GLY 5 H 0.01 -0.03 0.10 -0.55 8.43 7.96 1z0rA2 GLY 5 HA2 0.00 0.01 0.28 -0.51 4.01 3.80 1z0rA2 GLY 5 HA3 0.00 0.16 0.60 -0.51 4.01 4.27 1z0rA2 ILE 6 H 0.00 -0.02 -0.02 -0.55 8.25 7.67 1z0rA2 ILE 6 HA 0.00 0.18 0.58 -0.75 4.18 4.18 1z0rA2 ILE 6 HB 0.00 -0.13 0.04 -0.04 1.89 1.76 1z0rA2 ILE 6 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.39 1z0rA2 ILE 6 HG13 0.00 0.04 -0.00 -0.04 1.21 1.21 1z0rA2 ILE 6 HG23 0.00 0.02 -0.14 -0.04 0.93 0.77 1z0rA2 ILE 6 HD13 0.00 0.02 -0.24 -0.04 0.88 0.62 1z0rA2 VAL 7 H 0.00 0.17 0.18 -0.55 8.24 8.05 1z0rA2 VAL 7 HA 0.00 0.14 0.78 -0.75 4.13 4.30 1z0rA2 VAL 7 HB 0.00 0.02 0.07 -0.04 2.12 2.18 1z0rA2 VAL 7 HG13 0.00 0.02 0.00 -0.04 0.97 0.95 1z0rA2 VAL 7 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 1z0rA2 ARG 8 H 0.00 0.23 0.19 -0.55 8.46 8.33 1z0rA2 ARG 8 HA 0.00 0.13 0.72 -0.75 4.34 4.44 1z0rA2 ARG 8 HB2 0.00 -0.05 -0.09 -0.04 1.90 1.72 1z0rA2 ARG 8 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 1z0rA2 ARG 8 HG2 0.00 -0.05 -0.59 -0.04 1.67 0.98 1z0rA2 ARG 8 HG3 0.00 0.14 -0.00 -0.04 1.67 1.77 1z0rA2 ARG 8 HD2 0.00 -0.00 0.12 -0.04 3.22 3.30 1z0rA2 ARG 8 HD3 0.00 0.09 0.22 -0.04 3.22 3.49 1z0rA2 LYS 9 H 0.00 0.14 0.17 -0.55 8.42 8.18 1z0rA2 LYS 9 HA 0.00 0.16 0.67 -0.75 4.32 4.40 1z0rA2 LYS 9 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 1z0rA2 LYS 9 HB3 -0.00 0.02 0.12 -0.04 1.79 1.89 1z0rA2 LYS 9 HG2 0.00 -0.03 0.01 -0.04 1.46 1.39 1z0rA2 LYS 9 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 1z0rA2 LYS 9 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 1z0rA2 LYS 9 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 1z0rA2 LYS 9 HE2 0.00 -0.03 0.05 -0.04 2.99 2.97 1z0rA2 LYS 9 HE3 0.00 0.00 -0.09 -0.04 2.99 2.87 1z0rA2 VAL 10 H -0.00 0.22 0.12 -0.55 8.24 8.03 1z0rA2 VAL 10 HA -0.00 0.09 0.38 -0.75 4.13 3.85 1z0rA2 VAL 10 HB -0.00 0.06 -0.01 -0.04 2.12 2.13 1z0rA2 VAL 10 HG13 -0.00 -0.03 -0.12 -0.04 0.97 0.79 1z0rA2 VAL 10 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.86 1z0rA2 ASP 11 H -0.00 -0.06 -0.50 -0.55 8.40 7.29 1z0rA2 ASP 11 HA -0.00 0.04 0.24 -0.75 4.63 4.15 1z0rA2 ASP 11 HB2 -0.00 0.31 -0.14 -0.04 2.71 2.84 1z0rA2 ASP 11 HB3 -0.00 -0.08 0.13 -0.04 2.70 2.71 1z0rA2 GLU 12 H -0.00 -0.04 0.25 -0.55 8.60 8.26 1z0rA2 GLU 12 HA -0.00 0.27 0.87 -0.75 4.29 4.67 1z0rA2 GLU 12 HB2 -0.00 0.06 -0.04 -0.04 2.09 2.07 1z0rA2 GLU 12 HB3 -0.00 0.07 0.07 -0.04 1.99 2.09 1z0rA2 GLU 12 HG2 -0.00 -0.17 0.17 -0.04 2.34 2.30 1z0rA2 GLU 12 HG3 -0.00 0.07 0.03 -0.04 2.34 2.39 1z0rA2 LEU 13 H -0.00 -0.07 0.23 -0.55 8.37 7.98 1z0rA2 LEU 13 HA -0.01 0.17 0.46 -0.75 4.35 4.22 1z0rA2 LEU 13 HB2 -0.01 -0.07 0.13 -0.04 1.64 1.65 1z0rA2 LEU 13 HB3 -0.01 0.08 0.11 -0.04 1.64 1.78 1z0rA2 LEU 13 HG -0.01 0.04 0.05 -0.04 1.64 1.68 1z0rA2 LEU 13 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 1z0rA2 LEU 13 HD23 -0.00 -0.03 0.05 -0.04 0.89 0.86 1z0rA2 GLY 14 H -0.00 -0.02 -0.36 -0.55 8.43 7.50 1z0rA2 GLY 14 HA2 -0.01 0.09 0.14 -0.51 4.01 3.72 1z0rA2 GLY 14 HA3 -0.01 0.17 0.58 -0.51 4.01 4.24 1z0rA2 ARG 15 H -0.01 -0.12 -0.11 -0.55 8.46 7.66 1z0rA2 ARG 15 HA -0.01 0.21 0.97 -0.75 4.34 4.75 1z0rA2 ARG 15 HB2 -0.01 0.06 -0.09 -0.04 1.90 1.82 1z0rA2 ARG 15 HB3 -0.01 0.08 -0.08 -0.04 1.80 1.74 1z0rA2 ARG 15 HG2 -0.01 -0.20 0.02 -0.04 1.67 1.45 1z0rA2 ARG 15 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 1z0rA2 ARG 15 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1z0rA2 ARG 15 HD3 -0.01 0.07 -0.05 -0.04 3.22 3.19 1z0rA2 VAL 16 H -0.01 0.19 0.07 -0.55 8.24 7.95 1z0rA2 VAL 16 HA -0.00 0.19 0.57 -0.75 4.13 4.13 1z0rA2 VAL 16 HB -0.00 0.01 -0.03 -0.04 2.12 2.06 1z0rA2 VAL 16 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 1z0rA2 VAL 16 HG23 -0.00 0.02 -0.38 -0.04 0.95 0.54 1z0rA2 VAL 17 H -0.00 0.38 0.14 -0.55 8.24 8.20 1z0rA2 VAL 17 HA -0.00 0.09 0.40 -0.75 4.13 3.87 1z0rA2 VAL 17 HB -0.00 -0.05 0.22 -0.04 2.12 2.24 1z0rA2 VAL 17 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 1z0rA2 VAL 17 HG23 -0.00 0.03 0.06 -0.04 0.95 0.99 1z0rA2 ILE 18 H -0.00 0.42 0.24 -0.55 8.25 8.35 1z0rA2 ILE 18 HA 0.00 0.09 0.45 -0.75 4.18 3.97 1z0rA2 ILE 18 HB 0.00 0.00 0.02 -0.04 1.89 1.87 1z0rA2 ILE 18 HG12 0.00 -0.00 -0.30 -0.04 1.49 1.15 1z0rA2 ILE 18 HG13 0.00 0.00 -0.07 -0.04 1.21 1.10 1z0rA2 ILE 18 HG23 -0.00 0.03 0.06 -0.04 0.93 0.98 1z0rA2 ILE 18 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1z0rA2 PRO 19 HA 0.00 0.08 0.29 -0.51 4.44 4.31 1z0rA2 PRO 19 HB2 0.00 -0.23 0.07 -0.04 2.28 2.08 1z0rA2 PRO 19 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 1z0rA2 PRO 19 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1z0rA2 PRO 19 HG3 0.00 0.14 0.08 -0.04 2.03 2.22 1z0rA2 PRO 19 HD2 0.00 0.04 0.17 -0.04 3.68 3.86 1z0rA2 PRO 19 HD3 0.00 0.30 0.27 -0.04 3.65 4.18 1z0rA2 ILE 20 H 0.00 0.20 0.16 -0.55 8.25 8.07 1z0rA2 ILE 20 HA 0.00 0.13 0.34 -0.75 4.18 3.90 1z0rA2 ILE 20 HB 0.00 0.07 0.04 -0.04 1.89 1.96 1z0rA2 ILE 20 HG12 0.00 0.05 0.03 -0.04 1.49 1.53 1z0rA2 ILE 20 HG13 0.00 -0.21 0.10 -0.04 1.21 1.06 1z0rA2 ILE 20 HG23 0.00 0.01 0.05 -0.04 0.93 0.96 1z0rA2 ILE 20 HD13 0.00 0.03 -0.23 -0.04 0.88 0.64 1z0rA2 GLU 21 H 0.00 0.02 -0.38 -0.55 8.60 7.70 1z0rA2 GLU 21 HA 0.00 0.15 0.26 -0.75 4.29 3.95 1z0rA2 GLU 21 HB2 0.00 0.05 -0.04 -0.04 2.09 2.06 1z0rA2 GLU 21 HB3 0.00 0.10 0.03 -0.04 1.99 2.09 1z0rA2 GLU 21 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 1z0rA2 GLU 21 HG3 0.00 -0.15 0.04 -0.04 2.34 2.19 1z0rA2 LEU 22 H 0.00 0.12 -0.24 -0.55 8.37 7.70 1z0rA2 LEU 22 HA 0.01 0.18 0.48 -0.75 4.35 4.26 1z0rA2 LEU 22 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 1z0rA2 LEU 22 HB3 0.01 0.03 -0.00 -0.04 1.64 1.63 1z0rA2 LEU 22 HG 0.01 0.11 0.04 -0.04 1.64 1.76 1z0rA2 LEU 22 HD13 0.00 -0.04 0.04 -0.04 0.93 0.90 1z0rA2 LEU 22 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 1z0rA2 ARG 23 H 0.01 0.48 -0.23 -0.55 8.46 8.17 1z0rA2 ARG 23 HA 0.01 0.02 0.31 -0.75 4.34 3.92 1z0rA2 ARG 23 HB2 0.01 -0.07 -0.18 -0.04 1.90 1.62 1z0rA2 ARG 23 HB3 0.01 0.02 -0.10 -0.04 1.80 1.68 1z0rA2 ARG 23 HG2 0.00 -0.02 -0.20 -0.04 1.67 1.41 1z0rA2 ARG 23 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 1z0rA2 ARG 23 HD2 0.01 0.17 -0.45 -0.04 3.22 2.90 1z0rA2 ARG 23 HD3 0.01 0.03 -0.51 -0.04 3.22 2.71 1z0rA2 ARG 24 H 0.01 0.12 -0.90 -0.55 8.46 7.13 1z0rA2 ARG 24 HA 0.01 0.11 0.67 -0.75 4.34 4.37 1z0rA2 ARG 24 HB2 0.00 0.04 0.07 -0.04 1.90 1.98 1z0rA2 ARG 24 HB3 0.00 0.23 0.21 -0.04 1.80 2.21 1z0rA2 ARG 24 HG2 0.00 -0.01 0.07 -0.04 1.67 1.69 1z0rA2 ARG 24 HG3 0.00 -0.09 -0.01 -0.04 1.67 1.53 1z0rA2 ARG 24 HD2 0.00 0.12 -0.14 -0.04 3.22 3.16 1z0rA2 ARG 24 HD3 0.00 0.01 -0.25 -0.04 3.22 2.94 1z0rA2 THR 25 H 0.01 0.25 -0.23 -0.55 8.28 7.76 1z0rA2 THR 25 HA 0.01 0.07 0.45 -0.75 4.39 4.16 1z0rA2 THR 25 HB 0.01 0.10 0.21 -0.04 4.32 4.60 1z0rA2 THR 25 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.04 1z0rA2 LEU 26 H 0.01 0.35 -0.09 -0.55 8.37 8.09 1z0rA2 LEU 26 HA 0.01 0.16 0.66 -0.75 4.35 4.43 1z0rA2 LEU 26 HB2 0.01 -0.08 0.00 -0.04 1.64 1.54 1z0rA2 LEU 26 HB3 0.02 -0.02 0.10 -0.04 1.64 1.70 1z0rA2 LEU 26 HG 0.02 -0.05 0.01 -0.04 1.64 1.58 1z0rA2 LEU 26 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 1z0rA2 LEU 26 HD23 0.01 0.05 -0.04 -0.04 0.89 0.87 1z0rA2 GLY 27 H 0.01 -0.01 -0.89 -0.55 8.43 6.99 1z0rA2 GLY 27 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1z0rA2 GLY 27 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1z0rA2 ILE 28 H 0.01 0.07 -0.25 -0.55 8.25 7.53 1z0rA2 ILE 28 HA 0.02 0.15 0.68 -0.75 4.18 4.27 1z0rA2 ILE 28 HB 0.02 -0.14 0.17 -0.04 1.89 1.90 1z0rA2 ILE 28 HG12 0.01 -0.02 0.02 -0.04 1.49 1.46 1z0rA2 ILE 28 HG13 0.01 0.03 -0.23 -0.04 1.21 0.98 1z0rA2 ILE 28 HG23 0.02 0.01 -0.08 -0.04 0.93 0.83 1z0rA2 ILE 28 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 1z0rA2 ALA 29 H 0.01 0.20 0.15 -0.55 8.40 8.22 1z0rA2 ALA 29 HA 0.01 0.17 0.49 -0.75 4.34 4.26 1z0rA2 ALA 29 HB3 0.01 0.03 -0.06 -0.04 1.41 1.34 1z0rA2 GLU 30 H 0.00 0.19 0.15 -0.55 8.60 8.39 1z0rA2 GLU 30 HA -0.00 0.18 0.47 -0.75 4.29 4.18 1z0rA2 GLU 30 HB2 -0.00 0.06 0.05 -0.04 2.09 2.16 1z0rA2 GLU 30 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 1z0rA2 GLU 30 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 1z0rA2 GLU 30 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 1z0rA2 LYS 31 H 0.00 -0.01 -0.07 -0.55 8.42 7.79 1z0rA2 LYS 31 HA -0.00 0.15 0.50 -0.75 4.32 4.21 1z0rA2 LYS 31 HB2 0.00 0.02 -0.05 -0.04 1.87 1.80 1z0rA2 LYS 31 HB3 -0.00 0.04 0.11 -0.04 1.79 1.90 1z0rA2 LYS 31 HG2 0.00 -0.18 0.06 -0.04 1.46 1.30 1z0rA2 LYS 31 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 1z0rA2 LYS 31 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1z0rA2 LYS 31 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 1z0rA2 LYS 31 HE2 -0.00 0.11 -0.10 -0.04 2.99 2.95 1z0rA2 LYS 31 HE3 -0.00 -0.09 -0.17 -0.04 2.99 2.68 1z0rA2 ASP 32 H 0.01 0.01 -0.96 -0.55 8.40 6.90 1z0rA2 ASP 32 HA 0.02 0.14 0.50 -0.75 4.63 4.54 1z0rA2 ASP 32 HB2 0.02 -0.20 0.05 -0.04 2.71 2.54 1z0rA2 ASP 32 HB3 0.02 0.07 -0.04 -0.04 2.70 2.71 1z0rA2 ALA 33 H 0.05 0.18 0.17 -0.55 8.40 8.26 1z0rA2 ALA 33 HA -0.02 0.23 0.86 -0.75 4.34 4.65 1z0rA2 ALA 33 HB3 -0.09 0.02 -0.00 -0.04 1.41 1.30 1z0rA2 LEU 34 H -0.02 0.26 0.11 -0.55 8.37 8.18 1z0rA2 LEU 34 HA 0.03 0.07 0.93 -0.75 4.35 4.63 1z0rA2 LEU 34 HB2 -0.02 0.02 0.02 -0.04 1.64 1.62 1z0rA2 LEU 34 HB3 -0.02 -0.01 -0.25 -0.04 1.64 1.32 1z0rA2 LEU 34 HG 0.01 -0.01 -0.40 -0.04 1.64 1.20 1z0rA2 LEU 34 HD13 -0.00 0.00 -0.13 -0.04 0.93 0.76 1z0rA2 LEU 34 HD23 0.02 -0.00 -0.26 -0.04 0.89 0.61 1z0rA2 GLU 35 H -0.01 0.72 0.09 -0.55 8.60 8.86 1z0rA2 GLU 35 HA -0.12 0.06 0.70 -0.75 4.29 4.18 1z0rA2 GLU 35 HB2 0.08 -0.10 0.02 -0.04 2.09 2.04 1z0rA2 GLU 35 HB3 -0.10 0.09 0.18 -0.04 1.99 2.11 1z0rA2 GLU 35 HG2 -0.34 0.03 -0.08 -0.04 2.34 1.91 1z0rA2 GLU 35 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1z0rA2 ILE 36 H -0.21 0.21 0.24 -0.55 8.25 7.94 1z0rA2 ILE 36 HA -0.22 0.23 0.75 -0.75 4.18 4.18 1z0rA2 ILE 36 HB -0.10 -0.01 0.13 -0.04 1.89 1.87 1z0rA2 ILE 36 HG12 -0.04 -0.03 -0.08 -0.04 1.49 1.30 1z0rA2 ILE 36 HG13 -0.08 -0.10 -0.27 -0.04 1.21 0.72 1z0rA2 ILE 36 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.69 1z0rA2 ILE 36 HD13 -0.06 0.05 0.06 -0.04 0.88 0.89 1z0rA2 TYR 37 H -0.03 0.68 0.43 -0.55 8.29 8.83 1z0rA2 TYR 37 HA 0.01 0.18 0.80 -0.75 4.56 4.80 1z0rA2 TYR 37 HB2 0.01 -0.04 0.02 -0.04 3.06 3.01 1z0rA2 TYR 37 HB3 0.01 -0.03 0.15 -0.04 2.98 3.07 1z0rA2 TYR 37 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.09 1z0rA2 TYR 37 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.75 1z0rA2 VAL 38 H 0.15 0.27 0.17 -0.55 8.24 8.28 1z0rA2 VAL 38 HA 0.07 0.23 0.68 -0.75 4.13 4.35 1z0rA2 VAL 38 HB 0.05 -0.04 -0.07 -0.04 2.12 2.02 1z0rA2 VAL 38 HG13 0.03 0.00 -0.41 -0.04 0.97 0.54 1z0rA2 VAL 38 HG23 0.03 0.00 -0.28 -0.04 0.95 0.67 1z0rA2 ASP 39 H 0.04 0.70 0.20 -0.55 8.40 8.79 1z0rA2 ASP 39 HA 0.02 0.18 1.01 -0.75 4.63 5.08 1z0rA2 ASP 39 HB2 0.02 0.01 0.10 -0.04 2.71 2.79 1z0rA2 ASP 39 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 1z0rA2 ASP 40 H 0.01 0.22 0.07 -0.55 8.40 8.16 1z0rA2 ASP 40 HA 0.01 0.06 0.39 -0.75 4.63 4.33 1z0rA2 ASP 40 HB2 0.01 -0.02 0.29 -0.04 2.71 2.95 1z0rA2 ASP 40 HB3 0.01 0.04 0.07 -0.04 2.70 2.77 1z0rA2 GLU 41 H 0.01 0.46 0.46 -0.55 8.60 8.99 1z0rA2 GLU 41 HA 0.01 0.18 0.74 -0.75 4.29 4.47 1z0rA2 GLU 41 HB2 0.01 -0.00 0.17 -0.04 2.09 2.23 1z0rA2 GLU 41 HB3 0.01 0.04 -0.13 -0.04 1.99 1.86 1z0rA2 GLU 41 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 1z0rA2 GLU 41 HG3 0.01 0.03 -0.08 -0.04 2.34 2.25 1z0rA2 LYS 42 H 0.02 0.36 0.02 -0.55 8.42 8.27 1z0rA2 LYS 42 HA 0.02 0.21 0.98 -0.75 4.32 4.77 1z0rA2 LYS 42 HB2 0.02 0.02 0.10 -0.04 1.87 1.96 1z0rA2 LYS 42 HB3 0.01 0.01 -0.12 -0.04 1.79 1.64 1z0rA2 LYS 42 HG2 0.02 0.23 0.18 -0.04 1.46 1.85 1z0rA2 LYS 42 HG3 0.02 -0.02 -0.28 -0.04 1.46 1.15 1z0rA2 LYS 42 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1z0rA2 LYS 42 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1z0rA2 LYS 42 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1z0rA2 LYS 42 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 1z0rA2 ILE 43 H 0.02 0.15 0.18 -0.55 8.25 8.05 1z0rA2 ILE 43 HA 0.04 0.24 0.65 -0.75 4.18 4.35 1z0rA2 ILE 43 HB 0.02 -0.03 0.10 -0.04 1.89 1.93 1z0rA2 ILE 43 HG12 0.01 0.06 -0.08 -0.04 1.49 1.45 1z0rA2 ILE 43 HG13 0.01 -0.08 0.02 -0.04 1.21 1.12 1z0rA2 ILE 43 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 1z0rA2 ILE 43 HD13 0.01 0.01 -0.01 -0.04 0.88 0.84 1z0rA2 ILE 44 H 0.07 0.88 0.22 -0.55 8.25 8.88 1z0rA2 ILE 44 HA 0.07 0.16 0.90 -0.75 4.18 4.56 1z0rA2 ILE 44 HB 0.36 -0.02 0.04 -0.04 1.89 2.23 1z0rA2 ILE 44 HG12 0.13 0.02 -0.68 -0.04 1.49 0.93 1z0rA2 ILE 44 HG13 0.09 0.02 -0.24 -0.04 1.21 1.04 1z0rA2 ILE 44 HG23 0.08 0.02 -0.11 -0.04 0.93 0.88 1z0rA2 ILE 44 HD13 0.05 0.00 -0.44 -0.04 0.88 0.44 1z0rA2 LEU 45 H 0.05 0.20 0.03 -0.55 8.37 8.10 1z0rA2 LEU 45 HA -0.02 0.17 0.73 -0.75 4.35 4.48 1z0rA2 LEU 45 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1z0rA2 LEU 45 HB3 0.01 0.00 -0.12 -0.04 1.64 1.49 1z0rA2 LEU 45 HG -0.03 0.04 -0.15 -0.04 1.64 1.47 1z0rA2 LEU 45 HD13 0.00 -0.02 -0.26 -0.04 0.93 0.62 1z0rA2 LEU 45 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.77 1z0rA2 LYS 46 H -0.00 0.69 0.12 -0.55 8.42 8.67 1z0rA2 LYS 46 HA 0.07 0.14 0.90 -0.75 4.32 4.67 1z0rA2 LYS 46 HB2 0.18 -0.03 -0.05 -0.04 1.87 1.93 1z0rA2 LYS 46 HB3 0.39 0.08 0.10 -0.04 1.79 2.32 1z0rA2 LYS 46 HG2 0.11 0.19 -0.20 -0.04 1.46 1.52 1z0rA2 LYS 46 HG3 0.07 -0.05 0.04 -0.04 1.46 1.49 1z0rA2 LYS 46 HD2 0.15 -0.03 -0.03 -0.04 1.69 1.74 1z0rA2 LYS 46 HD3 0.06 0.01 -0.03 -0.04 1.68 1.68 1z0rA2 LYS 46 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 1z0rA2 LYS 46 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 1z0rA2 LYS 47 H 0.04 0.14 0.09 -0.55 8.42 8.14 1z0rA2 LYS 47 HA 0.05 -0.02 0.41 -0.75 4.32 4.00 1z0rA2 LYS 47 HB2 0.04 0.06 0.13 -0.04 1.87 2.06 1z0rA2 LYS 47 HB3 0.03 -0.05 0.12 -0.04 1.79 1.86 1z0rA2 LYS 47 HG2 0.02 0.03 0.05 -0.04 1.46 1.51 1z0rA2 LYS 47 HG3 0.02 -0.08 -0.01 -0.04 1.46 1.35 1z0rA2 LYS 47 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.56 1z0rA2 LYS 47 HD3 0.01 0.40 -0.12 -0.04 1.68 1.93 1z0rA2 LYS 47 HE2 0.03 -0.10 0.01 -0.04 2.99 2.89 1z0rA2 LYS 47 HE3 0.01 0.08 -0.02 -0.04 2.99 3.03 1z0rA2 TYR 48 H 0.14 0.68 0.38 -0.55 8.29 8.95 1z0rA2 TYR 48 HA -0.01 0.02 0.44 -0.75 4.56 4.26 1z0rA2 TYR 48 HB2 -0.02 -0.08 -0.18 -0.04 3.06 2.73 1z0rA2 TYR 48 HB3 -0.01 0.01 0.04 -0.04 2.98 2.98 1z0rA2 TYR 48 HD2 -0.01 -0.04 -0.11 -0.04 7.15 6.95 1z0rA2 TYR 48 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.74 1z0rA2 LYS 49 H -0.66 0.06 0.15 -0.55 8.42 7.43 1z0rA2 LYS 49 HA -0.21 0.16 0.40 -0.75 4.32 3.91 1z0rA2 LYS 49 HB2 -0.23 0.01 0.18 -0.04 1.87 1.79 1z0rA2 LYS 49 HB3 -0.47 -0.00 0.20 -0.04 1.79 1.48 1z0rA2 LYS 49 HG2 -0.11 -0.00 0.04 -0.04 1.46 1.35 1z0rA2 LYS 49 HG3 -0.15 -0.12 -0.05 -0.04 1.46 1.10 1z0rA2 LYS 49 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 1z0rA2 LYS 49 HD3 -0.10 0.10 0.06 -0.04 1.68 1.69 1z0rA2 LYS 49 HE2 -0.06 -0.00 0.04 -0.04 2.99 2.92 1z0rA2 LYS 49 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.90 1z0rA2 PRO 50 HA -0.03 0.09 0.20 -0.51 4.44 4.19 1z0rA2 PRO 50 HB2 -0.01 0.00 0.17 -0.04 2.28 2.40 1z0rA2 PRO 50 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1z0rA2 PRO 50 HG2 -0.04 -0.01 -0.03 -0.04 2.03 1.91 1z0rA2 PRO 50 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 1z0rA2 PRO 50 HD2 -0.09 0.02 0.14 -0.04 3.68 3.70 1z0rA2 PRO 50 HD3 -0.08 0.33 0.25 -0.04 3.65 4.11 1z0rA2 ASN 51 H -0.16 0.07 -1.07 -0.55 8.53 6.82 1z0rA2 ASN 51 HA -0.03 0.10 0.62 -0.75 4.76 4.69 1z0rA2 ASN 51 HB2 -0.06 -0.01 0.02 -0.04 2.88 2.79 1z0rA2 ASN 51 HB3 -0.08 0.00 0.11 -0.04 2.79 2.78 1z0rA2 ASN 51 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.90 1z0rA2 ASN 51 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 1z0rA2 MET 52 H -0.00 0.46 0.24 -0.55 8.47 8.63 1z0rA2 MET 52 HA 0.02 0.05 0.55 -0.75 4.52 4.39 1z0rA2 MET 52 HB2 0.05 -0.09 0.01 -0.04 2.15 2.08 1z0rA2 MET 52 HB3 0.08 0.10 -0.16 -0.04 2.03 2.00 1z0rA2 MET 52 HG2 0.04 0.15 -0.16 -0.04 2.63 2.62 1z0rA2 MET 52 HG3 0.03 0.02 -0.09 -0.04 2.56 2.48 1z0rA2 MET 52 HE3 0.19 0.00 -0.12 -0.04 2.10 2.13 1z0rA2 THR 53 H 0.02 0.12 0.03 -0.55 8.28 7.90 1z0rA2 THR 53 HA 0.01 0.15 0.28 -0.75 4.39 4.08 1z0rA2 THR 53 HB 0.01 0.03 0.07 -0.04 4.32 4.39 1z0rA2 THR 53 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18