============================================================================= 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. HIS 19 0.900 -121.522 -89.706 11.888 -99.200 -91.000 HIS 33 0.900 -115.668-106.244 17.850 -99.200 -91.000 PHE 52 1.000 -120.990 -93.011 7.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1nZ1 ALA 1 HA -0.00 0.03 0.21 -0.75 4.34 3.83 3i1nZ1 ALA 1 HB3 -0.00 -0.04 0.04 -0.04 1.41 1.37 3i1nZ1 LYS 2 H -0.00 -0.19 0.20 -0.55 8.42 7.87 3i1nZ1 LYS 2 HA -0.01 0.24 0.92 -0.75 4.32 4.72 3i1nZ1 LYS 2 HB2 -0.00 0.05 -0.00 -0.04 1.87 1.87 3i1nZ1 LYS 2 HB3 -0.00 -0.18 0.12 -0.04 1.79 1.68 3i1nZ1 LYS 2 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 3i1nZ1 LYS 2 HG3 -0.01 0.08 -0.22 -0.04 1.46 1.27 3i1nZ1 LYS 2 HD2 -0.00 0.02 0.11 -0.04 1.69 1.78 3i1nZ1 LYS 2 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.63 3i1nZ1 LYS 2 HE2 -0.01 0.12 0.21 -0.04 2.99 3.27 3i1nZ1 LYS 2 HE3 -0.01 -0.05 0.08 -0.04 2.99 2.98 3i1nZ1 THR 3 H -0.01 -0.33 0.24 -0.55 8.28 7.63 3i1nZ1 THR 3 HA -0.01 0.34 0.44 -0.75 4.39 4.41 3i1nZ1 THR 3 HB -0.01 -0.03 -0.19 -0.04 4.32 4.04 3i1nZ1 THR 3 HG23 -0.01 0.01 -0.43 -0.04 1.22 0.75 3i1nZ1 ILE 4 H -0.01 0.26 0.21 -0.55 8.25 8.16 3i1nZ1 ILE 4 HA -0.01 0.09 0.83 -0.75 4.18 4.33 3i1nZ1 ILE 4 HB -0.01 0.00 -0.14 -0.04 1.89 1.70 3i1nZ1 ILE 4 HG12 -0.02 0.17 -0.59 -0.04 1.49 1.01 3i1nZ1 ILE 4 HG13 -0.01 -0.04 -0.28 -0.04 1.21 0.84 3i1nZ1 ILE 4 HG23 -0.01 -0.06 -0.23 -0.04 0.93 0.59 3i1nZ1 ILE 4 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.60 3i1nZ1 LYS 5 H -0.02 0.46 0.36 -0.55 8.42 8.66 3i1nZ1 LYS 5 HA -0.03 0.27 0.83 -0.75 4.32 4.64 3i1nZ1 LYS 5 HB2 -0.03 -0.09 0.11 -0.04 1.87 1.83 3i1nZ1 LYS 5 HB3 -0.04 -0.02 0.09 -0.04 1.79 1.78 3i1nZ1 LYS 5 HG2 -0.03 0.00 -0.02 -0.04 1.46 1.37 3i1nZ1 LYS 5 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.31 3i1nZ1 LYS 5 HD2 -0.02 0.22 0.19 -0.04 1.69 2.04 3i1nZ1 LYS 5 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 3i1nZ1 LYS 5 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3i1nZ1 LYS 5 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.83 3i1nZ1 ILE 6 H -0.04 0.62 0.53 -0.55 8.25 8.81 3i1nZ1 ILE 6 HA -0.03 0.22 0.94 -0.75 4.18 4.55 3i1nZ1 ILE 6 HB -0.03 -0.01 0.01 -0.04 1.89 1.83 3i1nZ1 ILE 6 HG12 -0.02 0.07 -0.51 -0.04 1.49 0.99 3i1nZ1 ILE 6 HG13 -0.02 0.06 -0.08 -0.04 1.21 1.12 3i1nZ1 ILE 6 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.74 3i1nZ1 ILE 6 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.70 3i1nZ1 THR 7 H -0.03 0.56 0.30 -0.55 8.28 8.56 3i1nZ1 THR 7 HA -0.02 -0.07 1.00 -0.75 4.39 4.55 3i1nZ1 THR 7 HB -0.02 -0.01 0.00 -0.04 4.32 4.26 3i1nZ1 THR 7 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 3i1nZ1 GLN 8 H 0.02 -0.10 0.27 -0.55 8.47 8.12 3i1nZ1 GLN 8 HA -0.02 0.35 0.14 -0.75 4.36 4.08 3i1nZ1 GLN 8 HB2 0.05 -0.08 0.19 -0.04 2.15 2.26 3i1nZ1 GLN 8 HB3 0.02 -0.15 -0.05 -0.04 2.02 1.79 3i1nZ1 GLN 8 HG2 -0.02 0.23 0.08 -0.04 2.40 2.65 3i1nZ1 GLN 8 HG3 0.01 -0.02 -0.11 -0.04 2.39 2.23 3i1nZ1 GLN 8 HE21 0.01 -0.18 -0.16 -0.04 6.97 6.59 3i1nZ1 GLN 8 HE22 0.00 0.05 -0.15 -0.04 7.69 7.56 3i1nZ1 THR 9 H 0.01 -0.11 0.10 -0.55 8.28 7.73 3i1nZ1 THR 9 HA 0.00 -0.03 0.32 -0.75 4.39 3.93 3i1nZ1 THR 9 HB -0.02 -0.00 -0.79 -0.04 4.32 3.46 3i1nZ1 THR 9 HG23 -0.01 0.11 -0.38 -0.04 1.22 0.89 3i1nZ1 ARG 10 H 0.00 0.59 -0.10 -0.55 8.46 8.40 3i1nZ1 ARG 10 HA 0.03 -0.01 0.72 -0.75 4.34 4.32 3i1nZ1 ARG 10 HB2 0.04 0.05 -0.32 -0.04 1.90 1.63 3i1nZ1 ARG 10 HB3 0.06 0.08 0.05 -0.04 1.80 1.95 3i1nZ1 ARG 10 HG2 0.08 -0.01 0.04 -0.04 1.67 1.74 3i1nZ1 ARG 10 HG3 0.05 -0.07 0.18 -0.04 1.67 1.78 3i1nZ1 ARG 10 HD2 0.16 0.11 0.02 -0.04 3.22 3.48 3i1nZ1 ARG 10 HD3 0.08 -0.08 0.02 -0.04 3.22 3.20 3i1nZ1 SER 11 H 0.03 0.09 0.15 -0.55 8.46 8.19 3i1nZ1 SER 11 HA 0.02 0.02 0.31 -0.75 4.49 4.09 3i1nZ1 SER 11 HB2 0.02 0.05 0.15 -0.04 3.95 4.13 3i1nZ1 SER 11 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 3i1nZ1 ALA 12 H 0.03 0.12 0.13 -0.55 8.40 8.13 3i1nZ1 ALA 12 HA 0.07 0.26 0.87 -0.75 4.34 4.79 3i1nZ1 ALA 12 HB3 0.03 0.03 0.08 -0.04 1.41 1.52 3i1nZ1 ILE 13 H 0.04 0.05 -0.31 -0.55 8.25 7.49 3i1nZ1 ILE 13 HA 0.03 0.17 0.33 -0.75 4.18 3.96 3i1nZ1 ILE 13 HB 0.03 -0.05 0.13 -0.04 1.89 1.95 3i1nZ1 ILE 13 HG12 0.02 0.07 -0.00 -0.04 1.49 1.54 3i1nZ1 ILE 13 HG13 0.02 -0.11 0.01 -0.04 1.21 1.09 3i1nZ1 ILE 13 HG23 0.02 0.03 -0.12 -0.04 0.93 0.81 3i1nZ1 ILE 13 HD13 0.01 0.01 0.01 -0.04 0.88 0.88 3i1nZ1 GLY 14 H 0.03 0.08 0.02 -0.55 8.43 8.01 3i1nZ1 GLY 14 HA2 0.02 0.13 0.41 -0.51 4.01 4.07 3i1nZ1 GLY 14 HA3 0.02 -0.02 0.34 -0.51 4.01 3.84 3i1nZ1 ARG 15 H 0.07 0.22 -1.09 -0.55 8.46 7.11 3i1nZ1 ARG 15 HA 0.13 0.03 0.16 -0.75 4.34 3.91 3i1nZ1 ARG 15 HB2 0.12 0.19 -0.17 -0.04 1.90 2.00 3i1nZ1 ARG 15 HB3 0.22 0.01 -0.10 -0.04 1.80 1.89 3i1nZ1 ARG 15 HG2 0.26 0.06 -0.06 -0.04 1.67 1.89 3i1nZ1 ARG 15 HG3 0.32 -0.03 -0.05 -0.04 1.67 1.86 3i1nZ1 ARG 15 HD2 0.11 -0.23 -0.38 -0.04 3.22 2.68 3i1nZ1 ARG 15 HD3 0.13 0.06 0.07 -0.04 3.22 3.43 3i1nZ1 LEU 16 H 0.23 0.07 0.14 -0.55 8.37 8.25 3i1nZ1 LEU 16 HA -0.03 0.20 0.53 -0.75 4.35 4.30 3i1nZ1 LEU 16 HB2 -0.69 -0.10 0.14 -0.04 1.64 0.95 3i1nZ1 LEU 16 HB3 -0.22 -0.04 0.11 -0.04 1.64 1.45 3i1nZ1 LEU 16 HG -0.02 0.01 0.10 -0.04 1.64 1.69 3i1nZ1 LEU 16 HD13 -0.16 0.01 0.05 -0.04 0.93 0.79 3i1nZ1 LEU 16 HD23 -0.04 0.03 0.02 -0.04 0.89 0.87 3i1nZ1 PRO 17 HA 0.01 0.12 0.40 -0.51 4.44 4.46 3i1nZ1 PRO 17 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.29 3i1nZ1 PRO 17 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 3i1nZ1 PRO 17 HG2 -0.02 0.05 0.11 -0.04 2.03 2.13 3i1nZ1 PRO 17 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 3i1nZ1 PRO 17 HD2 -0.06 0.05 0.24 -0.04 3.68 3.87 3i1nZ1 PRO 17 HD3 -0.02 0.24 0.26 -0.04 3.65 4.09 3i1nZ1 LYS 18 H -0.08 0.12 -0.16 -0.55 8.42 7.74 3i1nZ1 LYS 18 HA -0.00 0.07 0.36 -0.75 4.32 3.99 3i1nZ1 LYS 18 HB2 -0.12 -0.03 0.06 -0.04 1.87 1.74 3i1nZ1 LYS 18 HB3 0.00 0.07 -0.08 -0.04 1.79 1.73 3i1nZ1 LYS 18 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 3i1nZ1 LYS 18 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 3i1nZ1 LYS 18 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 3i1nZ1 LYS 18 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 3i1nZ1 LYS 18 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 3i1nZ1 LYS 18 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 3i1nZ1 HIS 19 H -0.17 0.02 -0.26 -0.55 8.41 7.45 3i1nZ1 HIS 19 HA 0.04 0.05 0.30 -0.75 4.63 4.26 3i1nZ1 HIS 19 HB2 0.10 0.14 0.08 -0.04 3.26 3.55 3i1nZ1 HIS 19 HB3 0.13 0.04 -0.02 -0.04 3.20 3.31 3i1nZ1 HIS 19 HD2 0.17 -0.15 0.10 -0.04 6.97 7.04 3i1nZ1 HIS 19 HE1 0.14 0.08 0.06 -0.04 7.75 7.99 3i1nZ1 LYS 20 H 0.11 0.51 -0.28 -0.55 8.42 8.20 3i1nZ1 LYS 20 HA 0.06 0.01 0.41 -0.75 4.32 4.05 3i1nZ1 LYS 20 HB2 0.04 0.11 0.18 -0.04 1.87 2.15 3i1nZ1 LYS 20 HB3 0.03 -0.05 0.04 -0.04 1.79 1.77 3i1nZ1 LYS 20 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 3i1nZ1 LYS 20 HG3 0.06 -0.02 0.01 -0.04 1.46 1.47 3i1nZ1 LYS 20 HD2 0.02 -0.09 0.00 -0.04 1.69 1.59 3i1nZ1 LYS 20 HD3 0.03 0.08 0.04 -0.04 1.68 1.79 3i1nZ1 LYS 20 HE2 0.06 0.08 -0.22 -0.04 2.99 2.87 3i1nZ1 LYS 20 HE3 0.05 0.08 -0.54 -0.04 2.99 2.54 3i1nZ1 ALA 21 H 0.03 0.51 0.09 -0.55 8.40 8.48 3i1nZ1 ALA 21 HA 0.02 -0.04 0.37 -0.75 4.34 3.93 3i1nZ1 ALA 21 HB3 0.02 0.00 0.10 -0.04 1.41 1.48 3i1nZ1 THR 22 H 0.05 0.77 -0.30 -0.55 8.28 8.25 3i1nZ1 THR 22 HA 0.02 -0.08 0.47 -0.75 4.39 4.05 3i1nZ1 THR 22 HB 0.06 0.22 0.14 -0.04 4.32 4.69 3i1nZ1 THR 22 HG23 -0.00 -0.02 -0.16 -0.04 1.22 1.00 3i1nZ1 LEU 23 H 0.02 0.74 0.16 -0.55 8.37 8.75 3i1nZ1 LEU 23 HA -0.01 -0.04 0.40 -0.75 4.35 3.94 3i1nZ1 LEU 23 HB2 0.02 0.20 0.26 -0.04 1.64 2.07 3i1nZ1 LEU 23 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 3i1nZ1 LEU 23 HG -0.01 -0.04 -0.01 -0.04 1.64 1.55 3i1nZ1 LEU 23 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 3i1nZ1 LEU 23 HD23 0.01 0.04 -0.07 -0.04 0.89 0.84 3i1nZ1 LEU 24 H 0.01 0.46 -0.49 -0.55 8.37 7.81 3i1nZ1 LEU 24 HA 0.01 0.01 0.34 -0.75 4.35 3.95 3i1nZ1 LEU 24 HB2 0.01 -0.04 0.01 -0.04 1.64 1.57 3i1nZ1 LEU 24 HB3 0.01 0.18 0.16 -0.04 1.64 1.95 3i1nZ1 LEU 24 HG 0.00 -0.03 0.04 -0.04 1.64 1.62 3i1nZ1 LEU 24 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 3i1nZ1 LEU 24 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.63 3i1nZ1 GLY 25 H 0.01 0.51 0.08 -0.55 8.43 8.48 3i1nZ1 GLY 25 HA2 0.01 0.01 0.43 -0.51 4.01 3.95 3i1nZ1 GLY 25 HA3 0.01 -0.04 0.33 -0.51 4.01 3.80 3i1nZ1 LEU 26 H 0.00 0.44 -0.52 -0.55 8.37 7.75 3i1nZ1 LEU 26 HA 0.00 0.07 0.72 -0.75 4.35 4.39 3i1nZ1 LEU 26 HB2 -0.01 0.14 0.05 -0.04 1.64 1.78 3i1nZ1 LEU 26 HB3 -0.00 -0.08 -0.07 -0.04 1.64 1.45 3i1nZ1 LEU 26 HG -0.01 -0.03 -0.15 -0.04 1.64 1.40 3i1nZ1 LEU 26 HD13 -0.04 -0.02 -0.26 -0.04 0.93 0.57 3i1nZ1 LEU 26 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 3i1nZ1 GLY 27 H 0.01 0.39 -0.38 -0.55 8.43 7.90 3i1nZ1 GLY 27 HA2 0.02 0.03 0.29 -0.51 4.01 3.85 3i1nZ1 GLY 27 HA3 0.04 -0.01 0.33 -0.51 4.01 3.85 3i1nZ1 LEU 28 H 0.03 0.46 -0.09 -0.55 8.37 8.22 3i1nZ1 LEU 28 HA 0.22 0.11 0.82 -0.75 4.35 4.75 3i1nZ1 LEU 28 HB2 0.02 0.07 0.06 -0.04 1.64 1.74 3i1nZ1 LEU 28 HB3 0.05 -0.12 -0.10 -0.04 1.64 1.43 3i1nZ1 LEU 28 HG 0.04 0.19 -0.39 -0.04 1.64 1.43 3i1nZ1 LEU 28 HD13 -0.01 0.00 -0.17 -0.04 0.93 0.71 3i1nZ1 LEU 28 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 3i1nZ1 ARG 29 H -0.22 0.14 0.12 -0.55 8.46 7.95 3i1nZ1 ARG 29 HA -0.10 0.15 0.33 -0.75 4.34 3.96 3i1nZ1 ARG 29 HB2 -0.77 -0.01 0.12 -0.04 1.90 1.20 3i1nZ1 ARG 29 HB3 -0.24 -0.01 -0.01 -0.04 1.80 1.50 3i1nZ1 ARG 29 HG2 -0.15 0.00 -0.24 -0.04 1.67 1.24 3i1nZ1 ARG 29 HG3 -0.39 0.00 0.00 -0.04 1.67 1.24 3i1nZ1 ARG 29 HD2 -0.13 -0.02 -0.02 -0.04 3.22 3.01 3i1nZ1 ARG 29 HD3 -0.09 -0.01 -0.06 -0.04 3.22 3.02 3i1nZ1 ARG 30 H -0.06 0.14 0.09 -0.55 8.46 8.07 3i1nZ1 ARG 30 HA -0.02 0.17 0.68 -0.75 4.34 4.42 3i1nZ1 ARG 30 HB2 -0.02 0.04 -0.16 -0.04 1.90 1.71 3i1nZ1 ARG 30 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 3i1nZ1 ARG 30 HG2 -0.03 -0.01 -0.07 -0.04 1.67 1.51 3i1nZ1 ARG 30 HG3 -0.06 0.32 -0.35 -0.04 1.67 1.54 3i1nZ1 ARG 30 HD2 -0.07 0.03 -0.11 -0.04 3.22 3.03 3i1nZ1 ARG 30 HD3 -0.18 -0.09 -0.27 -0.04 3.22 2.64 3i1nZ1 ILE 31 H 0.01 0.13 0.04 -0.55 8.25 7.88 3i1nZ1 ILE 31 HA 0.02 -0.01 0.19 -0.75 4.18 3.62 3i1nZ1 ILE 31 HB 0.01 0.02 -0.17 -0.04 1.89 1.71 3i1nZ1 ILE 31 HG12 0.01 -0.02 0.05 -0.04 1.49 1.49 3i1nZ1 ILE 31 HG13 0.01 0.05 -0.01 -0.04 1.21 1.22 3i1nZ1 ILE 31 HG23 0.01 0.03 -0.23 -0.04 0.93 0.70 3i1nZ1 ILE 31 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 3i1nZ1 GLY 32 H 0.03 -0.15 0.30 -0.55 8.43 8.07 3i1nZ1 GLY 32 HA2 0.02 -0.09 0.35 -0.51 4.01 3.78 3i1nZ1 GLY 32 HA3 0.02 0.20 0.45 -0.51 4.01 4.17 3i1nZ1 HIS 33 H 0.12 0.13 0.14 -0.55 8.41 8.26 3i1nZ1 HIS 33 HA -0.01 0.12 0.47 -0.75 4.63 4.46 3i1nZ1 HIS 33 HB2 -0.01 -0.16 0.21 -0.04 3.26 3.26 3i1nZ1 HIS 33 HB3 -0.01 -0.07 0.21 -0.04 3.20 3.29 3i1nZ1 HIS 33 HD2 -0.00 0.00 0.13 -0.04 6.97 7.05 3i1nZ1 HIS 33 HE1 -0.01 0.05 0.08 -0.04 7.75 7.83 3i1nZ1 THR 34 H -0.01 -0.21 0.16 -0.55 8.28 7.67 3i1nZ1 THR 34 HA -0.08 0.17 0.52 -0.75 4.39 4.26 3i1nZ1 THR 34 HB -0.12 0.16 0.29 -0.04 4.32 4.61 3i1nZ1 THR 34 HG23 -0.06 -0.03 -0.06 -0.04 1.22 1.03 3i1nZ1 VAL 35 H -0.09 0.28 0.42 -0.55 8.24 8.30 3i1nZ1 VAL 35 HA -0.15 0.09 0.71 -0.75 4.13 4.04 3i1nZ1 VAL 35 HB -0.19 0.06 -0.38 -0.04 2.12 1.57 3i1nZ1 VAL 35 HG13 -0.02 0.06 -0.15 -0.04 0.97 0.83 3i1nZ1 VAL 35 HG23 -0.03 0.03 0.08 -0.04 0.95 1.00 3i1nZ1 GLU 36 H -0.04 0.22 0.19 -0.55 8.60 8.42 3i1nZ1 GLU 36 HA -0.03 0.27 1.03 -0.75 4.29 4.80 3i1nZ1 GLU 36 HB2 -0.02 0.01 0.03 -0.04 2.09 2.06 3i1nZ1 GLU 36 HB3 -0.02 -0.01 -0.07 -0.04 1.99 1.85 3i1nZ1 GLU 36 HG2 -0.04 0.00 -0.19 -0.04 2.34 2.07 3i1nZ1 GLU 36 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.28 3i1nZ1 ARG 37 H -0.02 0.57 0.34 -0.55 8.46 8.80 3i1nZ1 ARG 37 HA -0.01 0.16 0.93 -0.75 4.34 4.66 3i1nZ1 ARG 37 HB2 -0.01 0.05 0.04 -0.04 1.90 1.93 3i1nZ1 ARG 37 HB3 -0.01 0.03 0.04 -0.04 1.80 1.81 3i1nZ1 ARG 37 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.65 3i1nZ1 ARG 37 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.67 3i1nZ1 ARG 37 HD2 -0.02 -0.38 -1.13 -0.04 3.22 1.65 3i1nZ1 ARG 37 HD3 -0.01 0.13 -0.21 -0.04 3.22 3.09 3i1nZ1 GLU 38 H -0.01 0.16 0.20 -0.55 8.60 8.41 3i1nZ1 GLU 38 HA -0.01 -0.15 0.61 -0.75 4.29 3.99 3i1nZ1 GLU 38 HB2 -0.00 -0.09 -0.02 -0.04 2.09 1.94 3i1nZ1 GLU 38 HB3 -0.00 0.04 0.19 -0.04 1.99 2.18 3i1nZ1 GLU 38 HG2 -0.00 0.09 0.09 -0.04 2.34 2.48 3i1nZ1 GLU 38 HG3 -0.00 0.05 0.15 -0.04 2.34 2.49 3i1nZ1 ASP 39 H -0.01 -0.03 0.16 -0.55 8.40 7.98 3i1nZ1 ASP 39 HA -0.01 0.21 0.35 -0.75 4.63 4.43 3i1nZ1 ASP 39 HB2 -0.01 0.06 -0.03 -0.04 2.71 2.69 3i1nZ1 ASP 39 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77 3i1nZ1 THR 40 H -0.00 0.42 -0.46 -0.55 8.28 7.69 3i1nZ1 THR 40 HA -0.00 0.21 0.57 -0.75 4.39 4.41 3i1nZ1 THR 40 HB -0.00 0.03 0.01 -0.04 4.32 4.32 3i1nZ1 THR 40 HG23 -0.00 -0.02 0.00 -0.04 1.22 1.16 3i1nZ1 PRO 41 HA -0.00 0.11 0.27 -0.51 4.44 4.31 3i1nZ1 PRO 41 HB2 0.00 0.05 -0.05 -0.04 2.28 2.24 3i1nZ1 PRO 41 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 3i1nZ1 PRO 41 HG2 0.00 0.06 0.07 -0.04 2.03 2.13 3i1nZ1 PRO 41 HG3 -0.00 0.10 0.12 -0.04 2.03 2.20 3i1nZ1 PRO 41 HD2 -0.00 0.01 0.15 -0.04 3.68 3.80 3i1nZ1 PRO 41 HD3 -0.00 0.18 0.26 -0.04 3.65 4.05 3i1nZ1 ALA 42 H -0.00 0.10 -0.31 -0.55 8.40 7.65 3i1nZ1 ALA 42 HA 0.00 0.12 0.49 -0.75 4.34 4.19 3i1nZ1 ALA 42 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 3i1nZ1 ILE 43 H -0.00 0.18 -0.12 -0.55 8.25 7.76 3i1nZ1 ILE 43 HA -0.00 0.11 0.59 -0.75 4.18 4.12 3i1nZ1 ILE 43 HB -0.01 0.05 0.11 -0.04 1.89 2.00 3i1nZ1 ILE 43 HG12 -0.01 0.24 0.07 -0.04 1.49 1.75 3i1nZ1 ILE 43 HG13 -0.01 0.07 -0.02 -0.04 1.21 1.22 3i1nZ1 ILE 43 HG23 -0.00 -0.02 0.05 -0.04 0.93 0.92 3i1nZ1 ILE 43 HD13 -0.01 -0.02 -0.28 -0.04 0.88 0.52 3i1nZ1 ARG 44 H -0.00 0.40 -0.31 -0.55 8.46 8.00 3i1nZ1 ARG 44 HA -0.01 0.08 0.48 -0.75 4.34 4.14 3i1nZ1 ARG 44 HB2 -0.01 0.04 -0.10 -0.04 1.90 1.79 3i1nZ1 ARG 44 HB3 -0.00 0.08 -0.03 -0.04 1.80 1.80 3i1nZ1 ARG 44 HG2 -0.00 -0.00 -0.05 -0.04 1.67 1.57 3i1nZ1 ARG 44 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 3i1nZ1 ARG 44 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 3i1nZ1 ARG 44 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14 3i1nZ1 GLY 45 H -0.00 0.23 -0.66 -0.55 8.43 7.45 3i1nZ1 GLY 45 HA2 0.00 0.03 0.42 -0.51 4.01 3.96 3i1nZ1 GLY 45 HA3 0.00 0.09 0.28 -0.51 4.01 3.87 3i1nZ1 MET 46 H -0.00 0.24 -0.20 -0.55 8.47 7.95 3i1nZ1 MET 46 HA 0.00 0.02 0.40 -0.75 4.52 4.20 3i1nZ1 MET 46 HB2 -0.01 0.09 0.07 -0.04 2.15 2.27 3i1nZ1 MET 46 HB3 -0.01 0.03 -0.08 -0.04 2.03 1.93 3i1nZ1 MET 46 HG2 0.01 -0.05 -0.02 -0.04 2.63 2.52 3i1nZ1 MET 46 HG3 0.00 0.14 0.10 -0.04 2.56 2.76 3i1nZ1 MET 46 HE3 0.00 -0.02 -0.07 -0.04 2.10 1.98 3i1nZ1 ILE 47 H -0.02 0.49 -0.18 -0.55 8.25 7.99 3i1nZ1 ILE 47 HA -0.06 0.04 0.19 -0.75 4.18 3.60 3i1nZ1 ILE 47 HB -0.02 0.06 0.04 -0.04 1.89 1.92 3i1nZ1 ILE 47 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.35 3i1nZ1 ILE 47 HG13 -0.02 0.37 0.11 -0.04 1.21 1.63 3i1nZ1 ILE 47 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.66 3i1nZ1 ILE 47 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.69 3i1nZ1 ASN 48 H -0.02 0.47 -0.37 -0.55 8.53 8.06 3i1nZ1 ASN 48 HA -0.02 -0.01 0.27 -0.75 4.76 4.24 3i1nZ1 ASN 48 HB2 -0.00 0.00 0.09 -0.04 2.88 2.93 3i1nZ1 ASN 48 HB3 0.00 0.11 0.11 -0.04 2.79 2.97 3i1nZ1 ASN 48 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.90 3i1nZ1 ASN 48 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 3i1nZ1 ALA 49 H -0.00 0.51 -0.25 -0.55 8.40 8.11 3i1nZ1 ALA 49 HA 0.06 -0.05 0.35 -0.75 4.34 3.94 3i1nZ1 ALA 49 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 3i1nZ1 VAL 50 H -0.11 0.59 -0.43 -0.55 8.24 7.75 3i1nZ1 VAL 50 HA -0.57 0.06 0.77 -0.75 4.13 3.64 3i1nZ1 VAL 50 HB -0.47 -0.06 0.09 -0.04 2.12 1.64 3i1nZ1 VAL 50 HG13 -0.11 -0.03 -0.10 -0.04 0.97 0.69 3i1nZ1 VAL 50 HG23 -0.14 0.11 -0.17 -0.04 0.95 0.71 3i1nZ1 SER 51 H -0.12 0.57 -0.30 -0.55 8.46 8.06 3i1nZ1 SER 51 HA -0.12 0.10 0.29 -0.75 4.49 4.00 3i1nZ1 SER 51 HB2 -0.02 -0.08 0.06 -0.04 3.95 3.87 3i1nZ1 SER 51 HB3 -0.01 0.35 0.24 -0.04 3.93 4.46 3i1nZ1 PHE 52 H -0.16 0.09 -0.40 -0.55 8.34 7.31 3i1nZ1 PHE 52 HA -0.03 0.04 0.25 -0.75 4.62 4.12 3i1nZ1 PHE 52 HB2 -0.04 -0.02 0.08 -0.04 3.15 3.13 3i1nZ1 PHE 52 HB3 -0.05 -0.03 0.05 -0.04 3.06 3.00 3i1nZ1 PHE 52 HD2 -0.09 0.01 -0.24 -0.04 7.28 6.92 3i1nZ1 PHE 52 HE2 -0.45 0.03 -0.02 -0.04 7.38 6.91 3i1nZ1 PHE 52 HZ -0.36 -0.10 -0.01 -0.04 7.32 6.81 3i1nZ1 MET 53 H -0.62 0.59 -0.50 -0.55 8.47 7.39 3i1nZ1 MET 53 HA -0.04 0.12 0.72 -0.75 4.52 4.56 3i1nZ1 MET 53 HB2 -0.08 0.08 0.23 -0.04 2.15 2.34 3i1nZ1 MET 53 HB3 0.06 -0.06 -0.09 -0.04 2.03 1.90 3i1nZ1 MET 53 HG2 -1.71 -0.12 -0.09 -0.04 2.63 0.67 3i1nZ1 MET 53 HG3 -0.49 0.14 -0.05 -0.04 2.56 2.12 3i1nZ1 MET 53 HE3 -0.04 0.06 -0.04 -0.04 2.10 2.04 3i1nZ1 VAL 54 H -0.13 0.45 -0.04 -0.55 8.24 7.97 3i1nZ1 VAL 54 HA -0.06 0.23 0.60 -0.75 4.13 4.15 3i1nZ1 VAL 54 HB -0.06 -0.09 -0.05 -0.04 2.12 1.88 3i1nZ1 VAL 54 HG13 -0.11 -0.02 -0.23 -0.04 0.97 0.57 3i1nZ1 VAL 54 HG23 -0.12 0.01 -0.11 -0.04 0.95 0.68 3i1nZ1 LYS 55 H -0.03 0.23 0.13 -0.55 8.42 8.19 3i1nZ1 LYS 55 HA -0.02 0.18 0.86 -0.75 4.32 4.59 3i1nZ1 LYS 55 HB2 -0.01 0.04 0.02 -0.04 1.87 1.87 3i1nZ1 LYS 55 HB3 -0.02 -0.08 0.07 -0.04 1.79 1.72 3i1nZ1 LYS 55 HG2 -0.02 -0.00 -0.41 -0.04 1.46 0.99 3i1nZ1 LYS 55 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 3i1nZ1 LYS 55 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 3i1nZ1 LYS 55 HD3 -0.01 -0.05 -0.07 -0.04 1.68 1.51 3i1nZ1 LYS 55 HE2 -0.01 -0.03 -0.18 -0.04 2.99 2.73 3i1nZ1 LYS 55 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.87 3i1nZ1 VAL 56 H -0.02 0.20 0.14 -0.55 8.24 8.02 3i1nZ1 VAL 56 HA -0.02 0.26 1.23 -0.75 4.13 4.84 3i1nZ1 VAL 56 HB -0.03 0.01 -0.11 -0.04 2.12 1.95 3i1nZ1 VAL 56 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.94 3i1nZ1 VAL 56 HG23 -0.02 0.04 -0.30 -0.04 0.95 0.64 3i1nZ1 GLU 57 H -0.02 0.49 0.20 -0.55 8.60 8.72 3i1nZ1 GLU 57 HA -0.01 0.13 0.92 -0.75 4.29 4.57 3i1nZ1 GLU 57 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.08 3i1nZ1 GLU 57 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 3i1nZ1 GLU 57 HG2 -0.01 0.03 -0.12 -0.04 2.34 2.20 3i1nZ1 GLU 57 HG3 -0.02 -0.09 -0.31 -0.04 2.34 1.88 3i1nZ1 GLU 58 H -0.01 0.17 0.08 -0.55 8.60 8.29 3i1nZ1 GLU 58 HA -0.01 0.24 0.85 -0.75 4.29 4.61 3i1nZ1 GLU 58 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 3i1nZ1 GLU 58 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 3i1nZ1 GLU 58 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 3i1nZ1 GLU 58 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35