============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 2 0.900 13.649 -0.663 -5.949 -99.200 -91.000 TYR 5 0.840 5.290 -4.029 -18.144 -99.200 -91.000 TYR 15 0.840 3.959 2.764 -14.955 -99.200 -91.000 HIS 31 0.900 -8.029 -3.563 -8.805 -99.200 -91.000 PHE 35 1.000 -12.707 -6.870 -9.902 -99.200 -91.000 TYR 41 0.840 -6.268 1.507 -12.889 -99.200 -91.000 PHE 52 1.000 0.613 4.510 -8.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2yA4 MET 1 HA 0.12 -0.11 0.23 -0.75 4.52 4.01 1y2yA4 MET 1 HB2 -0.04 -0.01 0.00 -0.04 2.15 2.06 1y2yA4 MET 1 HB3 0.25 -0.05 -0.01 -0.04 2.03 2.17 1y2yA4 MET 1 HG2 0.02 0.00 0.04 -0.04 2.63 2.66 1y2yA4 MET 1 HG3 0.03 -0.02 0.01 -0.04 2.56 2.54 1y2yA4 MET 1 HE3 0.12 -0.02 0.03 -0.04 2.10 2.19 1y2yA4 HIS 2 H 0.22 -0.02 0.07 -0.55 8.41 8.13 1y2yA4 HIS 2 HA 0.03 -0.05 0.33 -0.75 4.63 4.18 1y2yA4 HIS 2 HB2 0.02 0.35 0.19 -0.04 3.26 3.78 1y2yA4 HIS 2 HB3 0.03 -0.19 0.21 -0.04 3.20 3.21 1y2yA4 HIS 2 HD2 0.02 -0.11 -0.70 -0.04 6.97 6.13 1y2yA4 HIS 2 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 1y2yA4 LEU 3 H 0.15 0.79 0.47 -0.55 8.37 9.23 1y2yA4 LEU 3 HA 0.14 0.11 0.34 -0.75 4.35 4.20 1y2yA4 LEU 3 HB2 0.07 -0.10 -0.03 -0.04 1.64 1.54 1y2yA4 LEU 3 HB3 0.09 0.34 -0.25 -0.04 1.64 1.78 1y2yA4 LEU 3 HG 0.23 -0.04 -0.30 -0.04 1.64 1.48 1y2yA4 LEU 3 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.69 1y2yA4 LEU 3 HD23 0.15 0.05 -0.01 -0.04 0.89 1.04 1y2yA4 MET 4 H 0.15 0.55 0.28 -0.55 8.47 8.89 1y2yA4 MET 4 HA 0.11 0.21 0.86 -0.75 4.52 4.95 1y2yA4 MET 4 HB2 0.01 0.04 -0.09 -0.04 2.15 2.07 1y2yA4 MET 4 HB3 0.04 -0.08 -0.09 -0.04 2.03 1.86 1y2yA4 MET 4 HG2 -0.08 -0.02 -0.23 -0.04 2.63 2.26 1y2yA4 MET 4 HG3 -0.04 -0.01 -0.16 -0.04 2.56 2.30 1y2yA4 MET 4 HE3 0.02 -0.07 -0.22 -0.04 2.10 1.79 1y2yA4 TYR 5 H 0.01 0.21 0.03 -0.55 8.29 7.98 1y2yA4 TYR 5 HA -0.10 0.27 0.36 -0.75 4.56 4.35 1y2yA4 TYR 5 HB2 -0.18 0.00 -0.07 -0.04 3.06 2.77 1y2yA4 TYR 5 HB3 0.10 0.07 -0.16 -0.04 2.98 2.95 1y2yA4 TYR 5 HD2 -0.01 -0.05 -0.49 -0.04 7.15 6.56 1y2yA4 TYR 5 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1y2yA4 THR 6 H -0.05 0.44 0.01 -0.55 8.28 8.13 1y2yA4 THR 6 HA -0.12 0.08 0.62 -0.75 4.39 4.22 1y2yA4 THR 6 HB -0.09 0.00 -0.08 -0.04 4.32 4.11 1y2yA4 THR 6 HG23 -0.26 0.03 0.01 -0.04 1.22 0.96 1y2yA4 LEU 7 H 0.00 0.23 0.17 -0.55 8.37 8.22 1y2yA4 LEU 7 HA 0.03 0.34 0.94 -0.75 4.35 4.90 1y2yA4 LEU 7 HB2 0.04 -0.06 -0.07 -0.04 1.64 1.51 1y2yA4 LEU 7 HB3 0.07 0.08 0.08 -0.04 1.64 1.83 1y2yA4 LEU 7 HG 0.00 -0.45 -0.24 -0.04 1.64 0.92 1y2yA4 LEU 7 HD13 -0.01 0.10 -0.28 -0.04 0.93 0.70 1y2yA4 LEU 7 HD23 0.15 0.08 -0.04 -0.04 0.89 1.05 1y2yA4 GLY 8 H -0.01 -0.08 -0.02 -0.55 8.43 7.78 1y2yA4 GLY 8 HA2 -0.01 0.12 0.35 -0.51 4.01 3.96 1y2yA4 GLY 8 HA3 -0.02 0.11 0.28 -0.51 4.01 3.88 1y2yA4 PRO 9 HA 0.00 0.05 0.39 -0.51 4.44 4.37 1y2yA4 PRO 9 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.23 1y2yA4 PRO 9 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 1y2yA4 PRO 9 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1y2yA4 PRO 9 HG3 -0.07 0.03 0.03 -0.04 2.03 1.97 1y2yA4 PRO 9 HD2 -0.02 0.00 -0.28 -0.04 3.68 3.35 1y2yA4 PRO 9 HD3 -0.03 0.09 0.10 -0.04 3.65 3.76 1y2yA4 ASP 10 H 0.03 0.95 -0.26 -0.55 8.40 8.57 1y2yA4 ASP 10 HA 0.05 0.20 0.83 -0.75 4.63 4.94 1y2yA4 ASP 10 HB2 0.10 -0.13 -0.05 -0.04 2.71 2.59 1y2yA4 ASP 10 HB3 0.11 0.02 0.04 -0.04 2.70 2.84 1y2yA4 GLY 11 H 0.03 -0.14 -0.52 -0.55 8.43 7.25 1y2yA4 GLY 11 HA2 0.02 0.20 0.34 -0.51 4.01 4.07 1y2yA4 GLY 11 HA3 0.03 0.03 0.29 -0.51 4.01 3.85 1y2yA4 LYS 12 H 0.03 0.18 -0.07 -0.55 8.42 8.01 1y2yA4 LYS 12 HA 0.06 -0.62 0.48 -0.75 4.32 3.48 1y2yA4 LYS 12 HB2 0.08 0.21 -0.39 -0.04 1.87 1.73 1y2yA4 LYS 12 HB3 0.22 0.06 0.13 -0.04 1.79 2.16 1y2yA4 LYS 12 HG2 0.20 0.05 0.08 -0.04 1.46 1.75 1y2yA4 LYS 12 HG3 0.03 -0.13 0.17 -0.04 1.46 1.48 1y2yA4 LYS 12 HD2 0.01 -0.20 0.23 -0.04 1.69 1.69 1y2yA4 LYS 12 HD3 0.04 0.16 0.19 -0.04 1.68 2.03 1y2yA4 LYS 12 HE2 0.04 0.01 0.06 -0.04 2.99 3.05 1y2yA4 LYS 12 HE3 -0.03 -0.02 0.08 -0.04 2.99 2.98 1y2yA4 ARG 13 H 0.04 -0.25 -0.05 -0.55 8.46 7.64 1y2yA4 ARG 13 HA 0.21 0.10 0.09 -0.75 4.34 3.99 1y2yA4 ARG 13 HB2 -0.09 -0.10 -0.48 -0.04 1.90 1.19 1y2yA4 ARG 13 HB3 -0.37 0.01 0.11 -0.04 1.80 1.50 1y2yA4 ARG 13 HG2 -0.20 0.10 0.27 -0.04 1.67 1.80 1y2yA4 ARG 13 HG3 -0.15 -0.02 0.09 -0.04 1.67 1.55 1y2yA4 ARG 13 HD2 -0.56 -0.05 0.06 -0.04 3.22 2.63 1y2yA4 ARG 13 HD3 -0.26 0.00 0.02 -0.04 3.22 2.94 1y2yA4 ILE 14 H -0.04 -0.24 -0.32 -0.55 8.25 7.11 1y2yA4 ILE 14 HA -0.13 0.11 0.46 -0.75 4.18 3.86 1y2yA4 ILE 14 HB -0.05 0.14 0.27 -0.04 1.89 2.21 1y2yA4 ILE 14 HG12 0.15 0.05 0.10 -0.04 1.49 1.74 1y2yA4 ILE 14 HG13 0.02 -0.33 -0.10 -0.04 1.21 0.77 1y2yA4 ILE 14 HG23 -0.09 -0.04 -0.07 -0.04 0.93 0.68 1y2yA4 ILE 14 HD13 0.02 -0.03 0.23 -0.04 0.88 1.05 1y2yA4 TYR 15 H -0.21 0.14 0.33 -0.55 8.29 8.00 1y2yA4 TYR 15 HA 0.05 0.42 0.68 -0.75 4.56 4.96 1y2yA4 TYR 15 HB2 -0.02 -0.03 0.24 -0.04 3.06 3.21 1y2yA4 TYR 15 HB3 0.24 -0.03 0.02 -0.04 2.98 3.17 1y2yA4 TYR 15 HD2 0.10 0.03 -0.04 -0.04 7.15 7.20 1y2yA4 TYR 15 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.80 1y2yA4 THR 16 H 0.21 0.41 0.35 -0.55 8.28 8.70 1y2yA4 THR 16 HA 0.26 0.11 0.36 -0.75 4.39 4.37 1y2yA4 THR 16 HB 0.05 0.02 -0.10 -0.04 4.32 4.25 1y2yA4 THR 16 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 1y2yA4 LEU 17 H 0.09 0.11 0.05 -0.55 8.37 8.08 1y2yA4 LEU 17 HA 0.05 -0.03 0.34 -0.75 4.35 3.96 1y2yA4 LEU 17 HB2 0.01 0.05 -0.01 -0.04 1.64 1.65 1y2yA4 LEU 17 HB3 0.04 0.08 -0.22 -0.04 1.64 1.50 1y2yA4 LEU 17 HG -0.02 -0.01 0.10 -0.04 1.64 1.67 1y2yA4 LEU 17 HD13 -0.07 -0.01 -0.21 -0.04 0.93 0.60 1y2yA4 LEU 17 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.78 1y2yA4 LYS 18 H 0.11 0.07 -0.06 -0.55 8.42 7.99 1y2yA4 LYS 18 HA 0.19 0.18 0.92 -0.75 4.32 4.85 1y2yA4 LYS 18 HB2 0.06 0.10 0.13 -0.04 1.87 2.12 1y2yA4 LYS 18 HB3 0.10 0.05 -0.07 -0.04 1.79 1.83 1y2yA4 LYS 18 HG2 0.09 -0.18 -0.08 -0.04 1.46 1.24 1y2yA4 LYS 18 HG3 0.04 0.07 -0.09 -0.04 1.46 1.44 1y2yA4 LYS 18 HD2 0.04 0.07 -0.03 -0.04 1.69 1.73 1y2yA4 LYS 18 HD3 0.12 0.05 -0.10 -0.04 1.68 1.71 1y2yA4 LYS 18 HE2 0.44 0.10 -0.13 -0.04 2.99 3.35 1y2yA4 LYS 18 HE3 0.19 -0.21 -0.48 -0.04 2.99 2.46 1y2yA4 LYS 19 H 0.11 -0.08 -0.21 -0.55 8.42 7.69 1y2yA4 LYS 19 HA 0.31 0.15 0.32 -0.75 4.32 4.35 1y2yA4 LYS 19 HB2 0.08 0.11 0.17 -0.04 1.87 2.18 1y2yA4 LYS 19 HB3 0.07 0.03 -0.55 -0.04 1.79 1.31 1y2yA4 LYS 19 HG2 0.03 0.16 -0.10 -0.04 1.46 1.51 1y2yA4 LYS 19 HG3 0.05 -0.28 -0.27 -0.04 1.46 0.92 1y2yA4 LYS 19 HD2 0.04 -0.26 -0.26 -0.04 1.69 1.17 1y2yA4 LYS 19 HD3 0.07 0.06 -0.16 -0.04 1.68 1.62 1y2yA4 LYS 19 HE2 0.03 0.07 -0.01 -0.04 2.99 3.03 1y2yA4 LYS 19 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1y2yA4 VAL 20 H 0.06 0.07 -0.09 -0.55 8.24 7.73 1y2yA4 VAL 20 HA 0.02 -0.00 0.37 -0.75 4.13 3.76 1y2yA4 VAL 20 HB 0.03 0.08 0.09 -0.04 2.12 2.28 1y2yA4 VAL 20 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1y2yA4 VAL 20 HG23 0.00 -0.02 0.07 -0.04 0.95 0.96 1y2yA4 THR 21 H 0.03 0.25 -0.12 -0.55 8.28 7.88 1y2yA4 THR 21 HA 0.02 0.10 0.74 -0.75 4.39 4.49 1y2yA4 THR 21 HB 0.02 0.03 0.18 -0.04 4.32 4.51 1y2yA4 THR 21 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 1y2yA4 GLU 22 H 0.03 0.06 0.15 -0.55 8.60 8.30 1y2yA4 GLU 22 HA 0.01 0.26 0.34 -0.75 4.29 4.15 1y2yA4 GLU 22 HB2 0.04 -0.28 -0.46 -0.04 2.09 1.35 1y2yA4 GLU 22 HB3 0.03 0.16 -0.08 -0.04 1.99 2.05 1y2yA4 GLU 22 HG2 -0.02 0.17 0.09 -0.04 2.34 2.54 1y2yA4 GLU 22 HG3 0.01 0.13 0.00 -0.04 2.34 2.44 1y2yA4 SER 23 H 0.03 0.06 0.10 -0.55 8.46 8.11 1y2yA4 SER 23 HA 0.07 -0.14 0.58 -0.75 4.49 4.25 1y2yA4 SER 23 HB2 0.03 0.03 -0.19 -0.04 3.95 3.78 1y2yA4 SER 23 HB3 0.04 -0.17 -0.42 -0.04 3.93 3.33 1y2yA4 GLY 24 H 0.07 -0.07 0.11 -0.55 8.43 7.99 1y2yA4 GLY 24 HA2 0.02 0.37 0.95 -0.51 4.01 4.85 1y2yA4 GLY 24 HA3 0.04 0.01 0.27 -0.51 4.01 3.82 1y2yA4 GLU 25 H 0.02 0.34 0.03 -0.55 8.60 8.44 1y2yA4 GLU 25 HA 0.02 0.09 0.29 -0.75 4.29 3.93 1y2yA4 GLU 25 HB2 0.02 0.07 0.02 -0.04 2.09 2.15 1y2yA4 GLU 25 HB3 0.02 0.04 -0.12 -0.04 1.99 1.90 1y2yA4 GLU 25 HG2 0.02 -0.03 0.17 -0.04 2.34 2.46 1y2yA4 GLU 25 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 1y2yA4 ILE 26 H 0.03 -0.08 -0.87 -0.55 8.25 6.77 1y2yA4 ILE 26 HA 0.01 0.17 0.85 -0.75 4.18 4.46 1y2yA4 ILE 26 HB 0.04 0.19 0.04 -0.04 1.89 2.13 1y2yA4 ILE 26 HG12 -0.03 -0.14 0.28 -0.04 1.49 1.55 1y2yA4 ILE 26 HG13 -0.00 0.05 0.17 -0.04 1.21 1.39 1y2yA4 ILE 26 HG23 0.03 0.00 -0.21 -0.04 0.93 0.71 1y2yA4 ILE 26 HD13 -0.06 0.07 -0.24 -0.04 0.88 0.61 1y2yA4 THR 27 H -0.01 0.02 0.22 -0.55 8.28 7.96 1y2yA4 THR 27 HA -0.00 0.22 0.63 -0.75 4.39 4.48 1y2yA4 THR 27 HB -0.01 -0.09 0.17 -0.04 4.32 4.35 1y2yA4 THR 27 HG23 -0.01 0.03 0.02 -0.04 1.22 1.23 1y2yA4 LYS 28 H -0.03 -0.22 -0.20 -0.55 8.42 7.41 1y2yA4 LYS 28 HA -0.01 -0.07 0.48 -0.75 4.32 3.96 1y2yA4 LYS 28 HB2 -0.03 0.08 0.11 -0.04 1.87 1.99 1y2yA4 LYS 28 HB3 -0.02 0.07 0.51 -0.04 1.79 2.32 1y2yA4 LYS 28 HG2 -0.03 0.13 0.06 -0.04 1.46 1.58 1y2yA4 LYS 28 HG3 -0.05 -0.31 -0.33 -0.04 1.46 0.73 1y2yA4 LYS 28 HD2 -0.04 -0.09 -0.11 -0.04 1.69 1.41 1y2yA4 LYS 28 HD3 -0.05 0.28 -0.20 -0.04 1.68 1.68 1y2yA4 LYS 28 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1y2yA4 LYS 28 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1y2yA4 SER 29 H -0.02 0.51 0.26 -0.55 8.46 8.66 1y2yA4 SER 29 HA -0.16 -0.32 0.28 -0.75 4.49 3.54 1y2yA4 SER 29 HB2 -0.16 0.07 -0.21 -0.04 3.95 3.61 1y2yA4 SER 29 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 1y2yA4 ALA 30 H -0.18 0.10 0.06 -0.55 8.40 7.84 1y2yA4 ALA 30 HA -0.05 0.00 0.42 -0.75 4.34 3.95 1y2yA4 ALA 30 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 1y2yA4 HIS 31 H -0.49 -0.07 -0.02 -0.55 8.41 7.29 1y2yA4 HIS 31 HA -0.10 0.03 0.31 -0.75 4.63 4.12 1y2yA4 HIS 31 HB2 -0.28 0.08 -0.03 -0.04 3.26 3.00 1y2yA4 HIS 31 HB3 -0.22 -0.25 0.09 -0.04 3.20 2.78 1y2yA4 HIS 31 HD2 -0.17 -0.01 0.07 -0.04 6.97 6.81 1y2yA4 HIS 31 HE1 -0.08 0.09 -0.14 -0.04 7.75 7.58 1y2yA4 PRO 32 HA -0.05 0.23 0.62 -0.51 4.44 4.73 1y2yA4 PRO 32 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.23 1y2yA4 PRO 32 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 1y2yA4 PRO 32 HG2 -0.03 -0.05 0.05 -0.04 2.03 1.96 1y2yA4 PRO 32 HG3 -0.03 0.13 0.03 -0.04 2.03 2.12 1y2yA4 PRO 32 HD2 -0.01 -0.20 0.23 -0.04 3.68 3.65 1y2yA4 PRO 32 HD3 -0.04 0.29 0.10 -0.04 3.65 3.96 1y2yA4 ALA 33 H -0.06 -0.13 0.09 -0.55 8.40 7.75 1y2yA4 ALA 33 HA -0.18 0.04 0.22 -0.75 4.34 3.67 1y2yA4 ALA 33 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 1y2yA4 ARG 34 H -0.08 -0.13 0.18 -0.55 8.46 7.88 1y2yA4 ARG 34 HA 0.02 0.29 0.79 -0.75 4.34 4.68 1y2yA4 ARG 34 HB2 0.00 -0.02 -0.15 -0.04 1.90 1.70 1y2yA4 ARG 34 HB3 0.03 -0.06 -0.05 -0.04 1.80 1.68 1y2yA4 ARG 34 HG2 0.03 -0.01 0.04 -0.04 1.67 1.69 1y2yA4 ARG 34 HG3 0.03 0.07 0.13 -0.04 1.67 1.87 1y2yA4 ARG 34 HD2 0.01 0.06 -0.03 -0.04 3.22 3.22 1y2yA4 ARG 34 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 1y2yA4 PHE 35 H -0.17 -0.09 0.07 -0.55 8.34 7.59 1y2yA4 PHE 35 HA -0.06 -0.03 0.35 -0.75 4.62 4.12 1y2yA4 PHE 35 HB2 -0.04 0.03 -0.26 -0.04 3.15 2.84 1y2yA4 PHE 35 HB3 -0.05 0.06 0.13 -0.04 3.06 3.15 1y2yA4 PHE 35 HD2 -0.20 0.01 -0.05 -0.04 7.28 7.00 1y2yA4 PHE 35 HE2 -0.19 0.02 -0.03 -0.04 7.38 7.14 1y2yA4 PHE 35 HZ -0.12 0.04 -0.02 -0.04 7.32 7.18 1y2yA4 SER 36 H 0.33 -0.01 -0.06 -0.55 8.46 8.17 1y2yA4 SER 36 HA 0.12 0.11 0.44 -0.75 4.49 4.40 1y2yA4 SER 36 HB2 0.06 -0.11 -0.03 -0.04 3.95 3.83 1y2yA4 SER 36 HB3 0.06 -0.01 0.09 -0.04 3.93 4.02 1y2yA4 PRO 37 HA -0.02 -0.12 0.49 -0.51 4.44 4.28 1y2yA4 PRO 37 HB2 -0.22 0.09 -0.09 -0.04 2.28 2.02 1y2yA4 PRO 37 HB3 -0.06 -0.33 0.16 -0.04 2.02 1.76 1y2yA4 PRO 37 HG2 -0.03 -0.03 0.11 -0.04 2.03 2.03 1y2yA4 PRO 37 HG3 -0.03 0.17 0.05 -0.04 2.03 2.19 1y2yA4 PRO 37 HD2 0.10 0.02 0.03 -0.04 3.68 3.79 1y2yA4 PRO 37 HD3 0.03 0.22 0.11 -0.04 3.65 3.96 1y2yA4 ASP 38 H -0.01 0.14 0.25 -0.55 8.40 8.23 1y2yA4 ASP 38 HA 0.01 0.22 0.40 -0.75 4.63 4.51 1y2yA4 ASP 38 HB2 0.06 -0.22 0.11 -0.04 2.71 2.63 1y2yA4 ASP 38 HB3 0.10 -0.03 0.13 -0.04 2.70 2.86 1y2yA4 ASP 39 H -0.19 -0.10 -0.76 -0.55 8.40 6.81 1y2yA4 ASP 39 HA -0.40 -0.10 0.33 -0.75 4.63 3.70 1y2yA4 ASP 39 HB2 -1.45 0.20 -0.09 -0.04 2.71 1.33 1y2yA4 ASP 39 HB3 -0.64 0.29 0.37 -0.04 2.70 2.68 1y2yA4 LYS 40 H -0.04 -0.05 -0.15 -0.55 8.42 7.62 1y2yA4 LYS 40 HA -0.32 -0.05 0.34 -0.75 4.32 3.53 1y2yA4 LYS 40 HB2 -0.85 0.14 0.11 -0.04 1.87 1.24 1y2yA4 LYS 40 HB3 -0.32 0.03 -0.33 -0.04 1.79 1.14 1y2yA4 LYS 40 HG2 -2.21 -0.02 0.30 -0.04 1.46 -0.51 1y2yA4 LYS 40 HG3 -0.65 0.05 0.28 -0.04 1.46 1.10 1y2yA4 LYS 40 HD2 -0.18 -0.20 0.13 -0.04 1.69 1.41 1y2yA4 LYS 40 HD3 0.02 0.23 -0.23 -0.04 1.68 1.65 1y2yA4 LYS 40 HE2 -0.20 0.03 -0.06 -0.04 2.99 2.72 1y2yA4 LYS 40 HE3 -0.13 0.01 0.13 -0.04 2.99 2.96 1y2yA4 TYR 41 H 0.20 0.12 -0.84 -0.55 8.29 7.22 1y2yA4 TYR 41 HA 0.02 0.17 0.53 -0.75 4.56 4.53 1y2yA4 TYR 41 HB2 0.03 0.35 0.15 -0.04 3.06 3.54 1y2yA4 TYR 41 HB3 0.05 -0.05 0.03 -0.04 2.98 2.97 1y2yA4 TYR 41 HD2 -0.03 0.00 -0.15 -0.04 7.15 6.93 1y2yA4 TYR 41 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80 1y2yA4 SER 42 H 0.25 -0.18 -0.26 -0.55 8.46 7.72 1y2yA4 SER 42 HA 0.14 -0.01 0.31 -0.75 4.49 4.18 1y2yA4 SER 42 HB2 0.14 0.00 0.04 -0.04 3.95 4.09 1y2yA4 SER 42 HB3 0.29 -0.04 -0.09 -0.04 3.93 4.06 1y2yA4 ARG 43 H 0.09 -0.00 0.17 -0.55 8.46 8.17 1y2yA4 ARG 43 HA 0.08 0.24 0.70 -0.75 4.34 4.61 1y2yA4 ARG 43 HB2 0.04 0.10 0.03 -0.04 1.90 2.02 1y2yA4 ARG 43 HB3 0.06 0.07 0.11 -0.04 1.80 1.99 1y2yA4 ARG 43 HG2 0.05 -0.32 0.13 -0.04 1.67 1.49 1y2yA4 ARG 43 HG3 0.04 0.05 -0.01 -0.04 1.67 1.71 1y2yA4 ARG 43 HD2 0.08 0.12 0.06 -0.04 3.22 3.43 1y2yA4 ARG 43 HD3 0.07 -0.08 0.06 -0.04 3.22 3.23 1y2yA4 GLN 44 H 0.04 -0.08 -0.01 -0.55 8.47 7.88 1y2yA4 GLN 44 HA 0.01 -0.18 0.32 -0.75 4.36 3.75 1y2yA4 GLN 44 HB2 -0.02 0.04 -0.49 -0.04 2.15 1.64 1y2yA4 GLN 44 HB3 -0.01 0.25 0.30 -0.04 2.02 2.52 1y2yA4 GLN 44 HG2 -0.02 -0.27 0.05 -0.04 2.40 2.12 1y2yA4 GLN 44 HG3 -0.05 -0.18 0.01 -0.04 2.39 2.13 1y2yA4 GLN 44 HE21 -0.05 0.08 0.01 -0.04 6.97 6.97 1y2yA4 GLN 44 HE22 -0.04 0.06 -0.00 -0.04 7.69 7.67 1y2yA4 ARG 45 H 0.00 -0.11 0.01 -0.55 8.46 7.82 1y2yA4 ARG 45 HA 0.00 0.31 0.76 -0.75 4.34 4.66 1y2yA4 ARG 45 HB2 0.01 0.13 -0.13 -0.04 1.90 1.88 1y2yA4 ARG 45 HB3 0.01 -0.17 0.11 -0.04 1.80 1.72 1y2yA4 ARG 45 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 1y2yA4 ARG 45 HG3 0.00 0.05 -0.24 -0.04 1.67 1.44 1y2yA4 ARG 45 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 1y2yA4 ARG 45 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1y2yA4 VAL 46 H 0.01 0.14 0.10 -0.55 8.24 7.94 1y2yA4 VAL 46 HA -0.00 0.28 0.76 -0.75 4.13 4.42 1y2yA4 VAL 46 HB 0.00 -0.03 0.20 -0.04 2.12 2.25 1y2yA4 VAL 46 HG13 0.00 0.04 0.04 -0.04 0.97 1.00 1y2yA4 VAL 46 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1y2yA4 THR 47 H -0.01 0.37 -0.41 -0.55 8.28 7.68 1y2yA4 THR 47 HA -0.01 -0.08 0.25 -0.75 4.39 3.79 1y2yA4 THR 47 HB -0.01 0.03 -0.03 -0.04 4.32 4.27 1y2yA4 THR 47 HG23 -0.00 0.12 -0.15 -0.04 1.22 1.14 1y2yA4 LEU 48 H 0.00 -0.20 -0.83 -0.55 8.37 6.79 1y2yA4 LEU 48 HA 0.00 0.22 0.43 -0.75 4.35 4.24 1y2yA4 LEU 48 HB2 0.01 -0.22 0.01 -0.04 1.64 1.40 1y2yA4 LEU 48 HB3 0.01 0.01 -0.09 -0.04 1.64 1.53 1y2yA4 LEU 48 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 1y2yA4 LEU 48 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 1y2yA4 LEU 48 HD23 0.00 0.09 0.03 -0.04 0.89 0.97 1y2yA4 LYS 49 H -0.00 -0.25 -0.47 -0.55 8.42 7.14 1y2yA4 LYS 49 HA 0.01 0.24 0.80 -0.75 4.32 4.62 1y2yA4 LYS 49 HB2 0.01 -0.19 -0.07 -0.04 1.87 1.58 1y2yA4 LYS 49 HB3 0.02 0.11 -0.17 -0.04 1.79 1.72 1y2yA4 LYS 49 HG2 0.04 0.04 -0.15 -0.04 1.46 1.35 1y2yA4 LYS 49 HG3 0.02 0.16 -0.22 -0.04 1.46 1.39 1y2yA4 LYS 49 HD2 0.02 -0.23 -0.56 -0.04 1.69 0.89 1y2yA4 LYS 49 HD3 0.03 -0.10 -0.15 -0.04 1.68 1.43 1y2yA4 LYS 49 HE2 0.03 0.03 -0.13 -0.04 2.99 2.89 1y2yA4 LYS 49 HE3 0.02 0.13 -0.17 -0.04 2.99 2.92 1y2yA4 LYS 50 H -0.02 -0.22 -0.05 -0.55 8.42 7.58 1y2yA4 LYS 50 HA -0.05 -0.08 0.32 -0.75 4.32 3.76 1y2yA4 LYS 50 HB2 -0.02 0.01 -0.47 -0.04 1.87 1.34 1y2yA4 LYS 50 HB3 -0.03 0.16 0.36 -0.04 1.79 2.25 1y2yA4 LYS 50 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.33 1y2yA4 LYS 50 HG3 -0.02 0.03 -0.00 -0.04 1.46 1.43 1y2yA4 LYS 50 HD2 -0.06 0.07 -0.28 -0.04 1.69 1.38 1y2yA4 LYS 50 HD3 -0.05 -0.08 -0.05 -0.04 1.68 1.46 1y2yA4 LYS 50 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 1y2yA4 LYS 50 HE3 -0.05 0.00 -0.07 -0.04 2.99 2.84 1y2yA4 ARG 51 H -0.12 -0.07 -0.00 -0.55 8.46 7.72 1y2yA4 ARG 51 HA -0.46 0.00 0.31 -0.75 4.34 3.44 1y2yA4 ARG 51 HB2 -0.12 0.31 -0.14 -0.04 1.90 1.92 1y2yA4 ARG 51 HB3 -0.26 0.05 0.10 -0.04 1.80 1.64 1y2yA4 ARG 51 HG2 -0.26 -0.03 0.01 -0.04 1.67 1.35 1y2yA4 ARG 51 HG3 -0.13 -0.02 -0.19 -0.04 1.67 1.29 1y2yA4 ARG 51 HD2 -0.10 0.03 -0.04 -0.04 3.22 3.06 1y2yA4 ARG 51 HD3 -0.22 -0.00 0.01 -0.04 3.22 2.96 1y2yA4 PHE 52 H -1.15 0.13 0.14 -0.55 8.34 6.91 1y2yA4 PHE 52 HA 0.02 -0.01 0.81 -0.75 4.62 4.70 1y2yA4 PHE 52 HB2 0.04 -0.03 0.13 -0.04 3.15 3.25 1y2yA4 PHE 52 HB3 0.04 -0.16 0.11 -0.04 3.06 3.01 1y2yA4 PHE 52 HD2 0.07 -0.14 -0.07 -0.04 7.28 7.10 1y2yA4 PHE 52 HE2 0.10 0.04 -0.02 -0.04 7.38 7.46 1y2yA4 PHE 52 HZ 0.13 -0.01 0.08 -0.04 7.32 7.48 1y2yA4 GLY 53 H 0.17 -0.12 0.19 -0.55 8.43 8.12 1y2yA4 GLY 53 HA2 0.14 0.07 0.45 -0.51 4.01 4.15 1y2yA4 GLY 53 HA3 0.08 -0.05 -0.24 -0.51 4.01 3.30 1y2yA4 LEU 54 H 0.04 0.32 0.10 -0.55 8.37 8.28 1y2yA4 LEU 54 HA 0.01 -0.01 0.85 -0.75 4.35 4.45 1y2yA4 LEU 54 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 1y2yA4 LEU 54 HB3 0.00 0.12 0.07 -0.04 1.64 1.79 1y2yA4 LEU 54 HG 0.01 0.14 -0.04 -0.04 1.64 1.70 1y2yA4 LEU 54 HD13 0.03 -0.00 -0.31 -0.04 0.93 0.61 1y2yA4 LEU 54 HD23 0.04 -0.02 0.10 -0.04 0.89 0.96 1y2yA4 VAL 55 H 0.01 0.10 -0.13 -0.55 8.24 7.67 1y2yA4 VAL 55 HA 0.01 0.07 0.50 -0.75 4.13 3.96 1y2yA4 VAL 55 HB 0.01 0.13 0.15 -0.04 2.12 2.37 1y2yA4 VAL 55 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1y2yA4 VAL 55 HG23 0.01 -0.09 -0.03 -0.04 0.95 0.81 1y2yA4 PRO 56 HA -0.00 0.03 0.29 -0.51 4.44 4.25 1y2yA4 PRO 56 HB2 -0.01 0.09 -0.14 -0.04 2.28 2.18 1y2yA4 PRO 56 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1y2yA4 PRO 56 HG2 -0.01 -0.09 0.01 -0.04 2.03 1.90 1y2yA4 PRO 56 HG3 -0.01 0.23 0.21 -0.04 2.03 2.41 1y2yA4 PRO 56 HD2 -0.00 -0.37 -0.08 -0.04 3.68 3.18 1y2yA4 PRO 56 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 1y2yA4 GLY 57 H 0.00 -0.05 -1.15 -0.55 8.43 6.69 1y2yA4 GLY 57 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 1y2yA4 GLY 57 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 1y2yA4 GLN 58 H 0.00 0.10 0.20 -0.55 8.47 8.22 1y2yA4 GLN 58 HA -0.00 0.16 0.64 -0.75 4.36 4.41 1y2yA4 GLN 58 HB2 -0.00 -0.00 0.08 -0.04 2.15 2.19 1y2yA4 GLN 58 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.98 1y2yA4 GLN 58 HG2 0.00 -0.03 0.06 -0.04 2.40 2.39 1y2yA4 GLN 58 HG3 -0.00 0.07 0.13 -0.04 2.39 2.55 1y2yA4 GLN 58 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 1y2yA4 GLN 58 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66