============================================================================= 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 12.334 -1.005 -4.671 -99.200 -91.000 TYR 5 0.840 5.062 -2.990 -17.773 -99.200 -91.000 TYR 15 0.840 5.070 1.923 -14.892 -99.200 -91.000 HIS 31 0.900 -9.392 1.305 -8.740 -99.200 -91.000 PHE 35 1.000 -15.196 3.902 -7.580 -99.200 -91.000 TYR 41 0.840 -1.369 2.793 -11.864 -99.200 -91.000 PHE 52 1.000 3.115 4.669 -8.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2yA9 MET 1 HA 0.05 -0.05 0.20 -0.75 4.52 3.97 1y2yA9 MET 1 HB2 0.15 -0.17 0.13 -0.04 2.15 2.22 1y2yA9 MET 1 HB3 0.18 -0.01 -0.02 -0.04 2.03 2.13 1y2yA9 MET 1 HG2 0.03 0.02 0.05 -0.04 2.63 2.68 1y2yA9 MET 1 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.55 1y2yA9 MET 1 HE3 0.05 -0.01 0.01 -0.04 2.10 2.11 1y2yA9 HIS 2 H 0.18 0.04 0.07 -0.55 8.41 8.15 1y2yA9 HIS 2 HA -0.02 0.03 0.31 -0.75 4.63 4.19 1y2yA9 HIS 2 HB2 -0.04 0.04 0.03 -0.04 3.26 3.25 1y2yA9 HIS 2 HB3 -0.04 -0.06 -0.28 -0.04 3.20 2.78 1y2yA9 HIS 2 HD2 -0.01 -0.07 -0.03 -0.04 6.97 6.81 1y2yA9 HIS 2 HE1 -0.01 -0.10 0.11 -0.04 7.75 7.71 1y2yA9 LEU 3 H 0.05 -0.06 0.12 -0.55 8.37 7.92 1y2yA9 LEU 3 HA -0.04 0.07 0.38 -0.75 4.35 4.00 1y2yA9 LEU 3 HB2 -0.02 -0.09 -0.29 -0.04 1.64 1.21 1y2yA9 LEU 3 HB3 0.04 0.25 0.54 -0.04 1.64 2.42 1y2yA9 LEU 3 HG -0.09 -0.03 -0.03 -0.04 1.64 1.45 1y2yA9 LEU 3 HD13 0.16 -0.00 -0.01 -0.04 0.93 1.04 1y2yA9 LEU 3 HD23 -0.24 -0.02 -0.19 -0.04 0.89 0.40 1y2yA9 MET 4 H 0.06 0.64 0.41 -0.55 8.47 9.03 1y2yA9 MET 4 HA -0.01 0.22 0.94 -0.75 4.52 4.93 1y2yA9 MET 4 HB2 -0.08 -0.02 0.02 -0.04 2.15 2.03 1y2yA9 MET 4 HB3 -0.02 0.04 -0.10 -0.04 2.03 1.91 1y2yA9 MET 4 HG2 -0.01 -0.02 -0.04 -0.04 2.63 2.51 1y2yA9 MET 4 HG3 0.03 -0.03 0.09 -0.04 2.56 2.61 1y2yA9 MET 4 HE3 0.08 -0.04 -0.09 -0.04 2.10 2.01 1y2yA9 TYR 5 H -0.31 0.24 0.06 -0.55 8.29 7.72 1y2yA9 TYR 5 HA -0.18 0.39 -0.06 -0.75 4.56 3.95 1y2yA9 TYR 5 HB2 -0.68 -0.03 -0.22 -0.04 3.06 2.09 1y2yA9 TYR 5 HB3 -1.06 0.04 -0.30 -0.04 2.98 1.62 1y2yA9 TYR 5 HD2 -0.24 -0.10 -0.40 -0.04 7.15 6.37 1y2yA9 TYR 5 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.67 1y2yA9 THR 6 H 0.00 0.43 -0.02 -0.55 8.28 8.15 1y2yA9 THR 6 HA 0.04 0.05 0.64 -0.75 4.39 4.36 1y2yA9 THR 6 HB -0.01 0.00 -0.03 -0.04 4.32 4.24 1y2yA9 THR 6 HG23 -0.10 0.09 0.09 -0.04 1.22 1.26 1y2yA9 LEU 7 H 0.03 0.08 0.32 -0.55 8.37 8.25 1y2yA9 LEU 7 HA 0.02 0.40 0.94 -0.75 4.35 4.97 1y2yA9 LEU 7 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.58 1y2yA9 LEU 7 HB3 0.01 0.08 0.10 -0.04 1.64 1.79 1y2yA9 LEU 7 HG -0.03 -0.43 -0.29 -0.04 1.64 0.85 1y2yA9 LEU 7 HD13 -0.07 0.10 -0.70 -0.04 0.93 0.23 1y2yA9 LEU 7 HD23 0.03 0.09 -0.04 -0.04 0.89 0.94 1y2yA9 GLY 8 H 0.02 -0.14 0.21 -0.55 8.43 7.97 1y2yA9 GLY 8 HA2 0.01 0.07 0.40 -0.51 4.01 3.97 1y2yA9 GLY 8 HA3 0.01 0.16 0.35 -0.51 4.01 4.01 1y2yA9 PRO 9 HA 0.00 0.02 0.40 -0.51 4.44 4.35 1y2yA9 PRO 9 HB2 0.01 0.06 0.07 -0.04 2.28 2.38 1y2yA9 PRO 9 HB3 0.01 -0.04 0.18 -0.04 2.02 2.13 1y2yA9 PRO 9 HG2 0.02 0.15 0.16 -0.04 2.03 2.31 1y2yA9 PRO 9 HG3 0.01 -0.01 0.11 -0.04 2.03 2.10 1y2yA9 PRO 9 HD2 0.01 0.02 -0.06 -0.04 3.68 3.61 1y2yA9 PRO 9 HD3 0.01 0.04 0.17 -0.04 3.65 3.83 1y2yA9 ASP 10 H 0.01 0.27 -0.98 -0.55 8.40 7.16 1y2yA9 ASP 10 HA 0.00 0.24 0.92 -0.75 4.63 5.04 1y2yA9 ASP 10 HB2 0.02 0.07 0.12 -0.04 2.71 2.87 1y2yA9 ASP 10 HB3 0.01 -0.13 0.08 -0.04 2.70 2.61 1y2yA9 GLY 11 H -0.01 -0.02 -0.07 -0.55 8.43 7.78 1y2yA9 GLY 11 HA2 -0.02 0.25 0.61 -0.51 4.01 4.34 1y2yA9 GLY 11 HA3 -0.03 0.07 0.27 -0.51 4.01 3.81 1y2yA9 LYS 12 H -0.00 0.14 -0.12 -0.55 8.42 7.88 1y2yA9 LYS 12 HA 0.03 -0.69 0.52 -0.75 4.32 3.43 1y2yA9 LYS 12 HB2 0.00 0.16 -0.09 -0.04 1.87 1.90 1y2yA9 LYS 12 HB3 0.12 0.09 0.08 -0.04 1.79 2.03 1y2yA9 LYS 12 HG2 0.04 0.05 0.08 -0.04 1.46 1.58 1y2yA9 LYS 12 HG3 0.02 -0.11 0.14 -0.04 1.46 1.47 1y2yA9 LYS 12 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1y2yA9 LYS 12 HD3 0.00 0.02 -0.11 -0.04 1.68 1.55 1y2yA9 LYS 12 HE2 0.00 0.04 -0.04 -0.04 2.99 2.94 1y2yA9 LYS 12 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1y2yA9 ARG 13 H 0.01 -0.28 -0.04 -0.55 8.46 7.59 1y2yA9 ARG 13 HA -0.01 0.08 0.01 -0.75 4.34 3.67 1y2yA9 ARG 13 HB2 -0.21 0.09 -0.41 -0.04 1.90 1.33 1y2yA9 ARG 13 HB3 -0.38 -0.07 0.17 -0.04 1.80 1.48 1y2yA9 ARG 13 HG2 -1.05 -0.01 0.26 -0.04 1.67 0.82 1y2yA9 ARG 13 HG3 -0.42 0.09 0.17 -0.04 1.67 1.47 1y2yA9 ARG 13 HD2 -1.01 -0.10 0.05 -0.04 3.22 2.12 1y2yA9 ARG 13 HD3 -0.96 0.01 0.03 -0.04 3.22 2.27 1y2yA9 ILE 14 H -0.02 -0.20 -0.41 -0.55 8.25 7.06 1y2yA9 ILE 14 HA -0.28 0.08 0.45 -0.75 4.18 3.68 1y2yA9 ILE 14 HB 0.03 0.09 0.35 -0.04 1.89 2.32 1y2yA9 ILE 14 HG12 0.09 -0.04 0.08 -0.04 1.49 1.57 1y2yA9 ILE 14 HG13 0.02 -0.37 -0.17 -0.04 1.21 0.65 1y2yA9 ILE 14 HG23 0.18 0.01 0.02 -0.04 0.93 1.11 1y2yA9 ILE 14 HD13 0.06 -0.02 0.20 -0.04 0.88 1.08 1y2yA9 TYR 15 H -0.64 0.28 0.46 -0.55 8.29 7.83 1y2yA9 TYR 15 HA 0.00 0.32 0.59 -0.75 4.56 4.72 1y2yA9 TYR 15 HB2 -0.33 0.03 0.16 -0.04 3.06 2.88 1y2yA9 TYR 15 HB3 0.17 -0.07 -0.12 -0.04 2.98 2.93 1y2yA9 TYR 15 HD2 0.00 0.06 -0.10 -0.04 7.15 7.06 1y2yA9 TYR 15 HE2 0.05 0.04 -0.16 -0.04 6.85 6.74 1y2yA9 THR 16 H 0.23 0.24 0.22 -0.55 8.28 8.43 1y2yA9 THR 16 HA -0.85 0.01 0.44 -0.75 4.39 3.24 1y2yA9 THR 16 HB 0.32 0.35 -0.12 -0.04 4.32 4.83 1y2yA9 THR 16 HG23 0.06 -0.07 -0.00 -0.04 1.22 1.17 1y2yA9 LEU 17 H -0.64 0.31 0.08 -0.55 8.37 7.57 1y2yA9 LEU 17 HA -0.09 0.05 0.75 -0.75 4.35 4.30 1y2yA9 LEU 17 HB2 -0.29 0.09 0.09 -0.04 1.64 1.49 1y2yA9 LEU 17 HB3 -0.03 0.00 0.18 -0.04 1.64 1.75 1y2yA9 LEU 17 HG -0.11 0.10 0.03 -0.04 1.64 1.62 1y2yA9 LEU 17 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1y2yA9 LEU 17 HD23 -0.29 -0.02 -0.12 -0.04 0.89 0.41 1y2yA9 LYS 18 H -0.05 0.13 -0.77 -0.55 8.42 7.18 1y2yA9 LYS 18 HA -0.05 0.05 0.33 -0.75 4.32 3.89 1y2yA9 LYS 18 HB2 -0.18 -0.19 -0.20 -0.04 1.87 1.26 1y2yA9 LYS 18 HB3 -0.48 0.04 0.09 -0.04 1.79 1.40 1y2yA9 LYS 18 HG2 -0.13 0.06 -0.02 -0.04 1.46 1.33 1y2yA9 LYS 18 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.37 1y2yA9 LYS 18 HD2 -0.18 -0.02 -0.13 -0.04 1.69 1.32 1y2yA9 LYS 18 HD3 -0.09 0.01 -0.08 -0.04 1.68 1.48 1y2yA9 LYS 18 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.82 1y2yA9 LYS 18 HE3 -0.02 -0.20 -0.07 -0.04 2.99 2.66 1y2yA9 LYS 19 H -0.44 -0.03 0.32 -0.55 8.42 7.72 1y2yA9 LYS 19 HA 0.22 -0.10 0.46 -0.75 4.32 4.15 1y2yA9 LYS 19 HB2 0.13 -0.01 0.01 -0.04 1.87 1.96 1y2yA9 LYS 19 HB3 0.05 0.29 -0.30 -0.04 1.79 1.79 1y2yA9 LYS 19 HG2 0.05 0.09 -0.06 -0.04 1.46 1.50 1y2yA9 LYS 19 HG3 0.06 -0.20 -0.06 -0.04 1.46 1.21 1y2yA9 LYS 19 HD2 0.07 0.06 -0.00 -0.04 1.69 1.77 1y2yA9 LYS 19 HD3 0.05 -0.02 0.00 -0.04 1.68 1.67 1y2yA9 LYS 19 HE2 0.06 -0.09 0.07 -0.04 2.99 2.99 1y2yA9 LYS 19 HE3 0.09 0.02 0.09 -0.04 2.99 3.15 1y2yA9 VAL 20 H 0.09 0.06 0.13 -0.55 8.24 7.98 1y2yA9 VAL 20 HA -0.01 0.02 0.30 -0.75 4.13 3.69 1y2yA9 VAL 20 HB 0.04 -0.07 0.15 -0.04 2.12 2.20 1y2yA9 VAL 20 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.84 1y2yA9 VAL 20 HG23 0.05 0.00 0.08 -0.04 0.95 1.04 1y2yA9 THR 21 H 0.03 -0.05 -0.17 -0.55 8.28 7.53 1y2yA9 THR 21 HA 0.02 -0.11 0.33 -0.75 4.39 3.88 1y2yA9 THR 21 HB 0.03 -0.11 0.06 -0.04 4.32 4.26 1y2yA9 THR 21 HG23 0.05 0.06 -0.10 -0.04 1.22 1.19 1y2yA9 GLU 22 H 0.01 -0.01 0.18 -0.55 8.60 8.24 1y2yA9 GLU 22 HA 0.01 0.12 0.76 -0.75 4.29 4.43 1y2yA9 GLU 22 HB2 0.01 -0.06 0.08 -0.04 2.09 2.08 1y2yA9 GLU 22 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 1y2yA9 GLU 22 HG2 0.01 -0.02 0.24 -0.04 2.34 2.52 1y2yA9 GLU 22 HG3 0.01 -0.02 0.12 -0.04 2.34 2.41 1y2yA9 SER 23 H 0.03 0.24 0.22 -0.55 8.46 8.40 1y2yA9 SER 23 HA 0.05 -0.06 0.46 -0.75 4.49 4.19 1y2yA9 SER 23 HB2 0.02 0.37 0.19 -0.04 3.95 4.50 1y2yA9 SER 23 HB3 0.04 -0.40 0.27 -0.04 3.93 3.79 1y2yA9 GLY 24 H 0.03 -0.14 -0.22 -0.55 8.43 7.55 1y2yA9 GLY 24 HA2 0.01 -0.03 -0.11 -0.51 4.01 3.36 1y2yA9 GLY 24 HA3 0.02 0.20 0.61 -0.51 4.01 4.33 1y2yA9 GLU 25 H 0.01 0.10 -0.01 -0.55 8.60 8.16 1y2yA9 GLU 25 HA -0.00 -0.01 0.32 -0.75 4.29 3.84 1y2yA9 GLU 25 HB2 0.03 0.11 -0.17 -0.04 2.09 2.02 1y2yA9 GLU 25 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 1y2yA9 GLU 25 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1y2yA9 GLU 25 HG3 0.01 -0.04 0.03 -0.04 2.34 2.31 1y2yA9 ILE 26 H -0.02 -0.04 -0.15 -0.55 8.25 7.49 1y2yA9 ILE 26 HA -0.06 0.13 0.54 -0.75 4.18 4.04 1y2yA9 ILE 26 HB -0.02 0.01 0.03 -0.04 1.89 1.87 1y2yA9 ILE 26 HG12 -0.06 -0.26 0.09 -0.04 1.49 1.22 1y2yA9 ILE 26 HG13 -0.06 0.09 0.05 -0.04 1.21 1.25 1y2yA9 ILE 26 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.73 1y2yA9 ILE 26 HD13 -0.01 -0.07 -0.47 -0.04 0.88 0.28 1y2yA9 THR 27 H -0.11 0.06 0.10 -0.55 8.28 7.78 1y2yA9 THR 27 HA -0.07 0.09 0.44 -0.75 4.39 4.10 1y2yA9 THR 27 HB -0.25 -0.15 -0.27 -0.04 4.32 3.60 1y2yA9 THR 27 HG23 -0.10 -0.00 -0.11 -0.04 1.22 0.97 1y2yA9 LYS 28 H -0.31 -0.01 0.17 -0.55 8.42 7.72 1y2yA9 LYS 28 HA -0.10 0.09 0.78 -0.75 4.32 4.34 1y2yA9 LYS 28 HB2 -0.19 -0.17 -0.12 -0.04 1.87 1.36 1y2yA9 LYS 28 HB3 -0.35 0.03 0.34 -0.04 1.79 1.77 1y2yA9 LYS 28 HG2 -0.14 0.01 0.10 -0.04 1.46 1.39 1y2yA9 LYS 28 HG3 -0.09 0.03 0.14 -0.04 1.46 1.50 1y2yA9 LYS 28 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.53 1y2yA9 LYS 28 HD3 -0.07 -0.04 0.05 -0.04 1.68 1.58 1y2yA9 LYS 28 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 1y2yA9 LYS 28 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1y2yA9 SER 29 H -0.09 -0.10 0.07 -0.55 8.46 7.79 1y2yA9 SER 29 HA -0.16 -0.06 0.19 -0.75 4.49 3.71 1y2yA9 SER 29 HB2 0.16 -0.33 0.27 -0.04 3.95 4.00 1y2yA9 SER 29 HB3 0.05 0.28 0.36 -0.04 3.93 4.59 1y2yA9 ALA 30 H 0.41 0.17 0.21 -0.55 8.40 8.64 1y2yA9 ALA 30 HA 0.18 0.22 0.66 -0.75 4.34 4.64 1y2yA9 ALA 30 HB3 0.22 -0.00 0.11 -0.04 1.41 1.70 1y2yA9 HIS 31 H 0.34 -0.16 -0.58 -0.55 8.41 7.46 1y2yA9 HIS 31 HA 0.02 0.00 0.29 -0.75 4.63 4.19 1y2yA9 HIS 31 HB2 -0.03 0.17 -0.39 -0.04 3.26 2.98 1y2yA9 HIS 31 HB3 -0.02 -0.01 -0.12 -0.04 3.20 3.01 1y2yA9 HIS 31 HD2 -0.14 0.22 0.05 -0.04 6.97 7.06 1y2yA9 HIS 31 HE1 -0.04 0.00 -0.05 -0.04 7.75 7.61 1y2yA9 PRO 32 HA 0.05 0.12 0.57 -0.51 4.44 4.67 1y2yA9 PRO 32 HB2 0.03 0.07 -0.03 -0.04 2.28 2.30 1y2yA9 PRO 32 HB3 0.03 -0.07 0.04 -0.04 2.02 1.98 1y2yA9 PRO 32 HG2 0.03 0.11 0.05 -0.04 2.03 2.18 1y2yA9 PRO 32 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 1y2yA9 PRO 32 HD2 0.04 0.08 0.08 -0.04 3.68 3.83 1y2yA9 PRO 32 HD3 -0.03 0.18 0.20 -0.04 3.65 3.95 1y2yA9 ALA 33 H 0.06 0.15 -0.11 -0.55 8.40 7.95 1y2yA9 ALA 33 HA 0.03 0.04 0.34 -0.75 4.34 4.00 1y2yA9 ALA 33 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1y2yA9 ARG 34 H 0.02 0.17 0.07 -0.55 8.46 8.17 1y2yA9 ARG 34 HA 0.03 0.04 0.29 -0.75 4.34 3.95 1y2yA9 ARG 34 HB2 0.05 0.03 -0.36 -0.04 1.90 1.58 1y2yA9 ARG 34 HB3 0.09 0.09 0.37 -0.04 1.80 2.30 1y2yA9 ARG 34 HG2 0.13 -0.06 0.14 -0.04 1.67 1.83 1y2yA9 ARG 34 HG3 0.06 0.01 0.04 -0.04 1.67 1.74 1y2yA9 ARG 34 HD2 0.07 0.06 0.07 -0.04 3.22 3.38 1y2yA9 ARG 34 HD3 0.07 -0.00 0.05 -0.04 3.22 3.30 1y2yA9 PHE 35 H 0.20 0.18 0.10 -0.55 8.34 8.27 1y2yA9 PHE 35 HA 0.20 0.14 0.78 -0.75 4.62 4.98 1y2yA9 PHE 35 HB2 0.04 -0.03 0.14 -0.04 3.15 3.26 1y2yA9 PHE 35 HB3 0.03 0.03 0.18 -0.04 3.06 3.25 1y2yA9 PHE 35 HD2 0.07 -0.01 -0.05 -0.04 7.28 7.24 1y2yA9 PHE 35 HE2 0.05 0.00 -0.02 -0.04 7.38 7.37 1y2yA9 PHE 35 HZ 0.02 0.01 -0.01 -0.04 7.32 7.29 1y2yA9 SER 36 H 0.07 0.23 -0.14 -0.55 8.46 8.07 1y2yA9 SER 36 HA -0.04 0.13 0.45 -0.75 4.49 4.28 1y2yA9 SER 36 HB2 -0.00 0.12 0.09 -0.04 3.95 4.12 1y2yA9 SER 36 HB3 0.01 -0.01 -0.38 -0.04 3.93 3.51 1y2yA9 PRO 37 HA -0.81 0.01 0.43 -0.51 4.44 3.57 1y2yA9 PRO 37 HB2 -0.08 -0.04 0.06 -0.04 2.28 2.18 1y2yA9 PRO 37 HB3 -0.01 0.10 0.07 -0.04 2.02 2.14 1y2yA9 PRO 37 HG2 -0.06 -0.01 0.11 -0.04 2.03 2.02 1y2yA9 PRO 37 HG3 0.01 0.11 0.04 -0.04 2.03 2.15 1y2yA9 PRO 37 HD2 -0.06 0.16 0.11 -0.04 3.68 3.86 1y2yA9 PRO 37 HD3 -0.02 0.14 0.05 -0.04 3.65 3.78 1y2yA9 ASP 38 H -0.08 0.11 0.27 -0.55 8.40 8.15 1y2yA9 ASP 38 HA 0.00 0.02 0.54 -0.75 4.63 4.44 1y2yA9 ASP 38 HB2 0.01 -0.15 0.23 -0.04 2.71 2.77 1y2yA9 ASP 38 HB3 -0.03 0.17 -0.09 -0.04 2.70 2.71 1y2yA9 ASP 39 H 0.04 0.24 0.14 -0.55 8.40 8.28 1y2yA9 ASP 39 HA 0.07 0.13 0.35 -0.75 4.63 4.42 1y2yA9 ASP 39 HB2 0.20 -0.03 0.33 -0.04 2.71 3.16 1y2yA9 ASP 39 HB3 0.11 0.12 0.16 -0.04 2.70 3.05 1y2yA9 LYS 40 H 0.10 -0.10 -0.65 -0.55 8.42 7.21 1y2yA9 LYS 40 HA 0.13 -0.18 0.26 -0.75 4.32 3.78 1y2yA9 LYS 40 HB2 0.08 -0.09 -0.21 -0.04 1.87 1.61 1y2yA9 LYS 40 HB3 0.13 0.40 0.30 -0.04 1.79 2.57 1y2yA9 LYS 40 HG2 0.07 0.01 0.03 -0.04 1.46 1.52 1y2yA9 LYS 40 HG3 0.16 -0.03 0.13 -0.04 1.46 1.68 1y2yA9 LYS 40 HD2 0.07 -0.21 0.13 -0.04 1.69 1.64 1y2yA9 LYS 40 HD3 0.04 0.11 0.10 -0.04 1.68 1.89 1y2yA9 LYS 40 HE2 0.20 -0.18 -0.44 -0.04 2.99 2.54 1y2yA9 LYS 40 HE3 0.10 -0.05 0.10 -0.04 2.99 3.10 1y2yA9 TYR 41 H 0.25 0.14 -0.45 -0.55 8.29 7.68 1y2yA9 TYR 41 HA 0.38 0.56 0.90 -0.75 4.56 5.65 1y2yA9 TYR 41 HB2 0.18 0.07 -0.08 -0.04 3.06 3.19 1y2yA9 TYR 41 HB3 0.12 -0.37 0.24 -0.04 2.98 2.92 1y2yA9 TYR 41 HD2 0.27 -0.06 0.01 -0.04 7.15 7.32 1y2yA9 TYR 41 HE2 0.15 -0.04 -0.14 -0.04 6.85 6.77 1y2yA9 SER 42 H -0.15 0.28 0.04 -0.55 8.46 8.09 1y2yA9 SER 42 HA -0.37 -0.18 0.90 -0.75 4.49 4.08 1y2yA9 SER 42 HB2 -0.33 -0.06 -0.31 -0.04 3.95 3.21 1y2yA9 SER 42 HB3 -1.44 0.25 0.27 -0.04 3.93 2.96 1y2yA9 ARG 43 H -1.19 0.47 0.18 -0.55 8.46 7.36 1y2yA9 ARG 43 HA -0.14 0.13 0.41 -0.75 4.34 3.98 1y2yA9 ARG 43 HB2 -0.10 0.00 0.06 -0.04 1.90 1.82 1y2yA9 ARG 43 HB3 -0.23 0.16 -0.20 -0.04 1.80 1.48 1y2yA9 ARG 43 HG2 -0.19 -0.04 -0.22 -0.04 1.67 1.18 1y2yA9 ARG 43 HG3 -0.16 0.01 -0.23 -0.04 1.67 1.25 1y2yA9 ARG 43 HD2 -0.07 0.06 -0.11 -0.04 3.22 3.05 1y2yA9 ARG 43 HD3 -0.06 -0.03 -0.11 -0.04 3.22 2.98 1y2yA9 GLN 44 H 0.08 0.33 0.16 -0.55 8.47 8.50 1y2yA9 GLN 44 HA 0.10 -0.02 0.41 -0.75 4.36 4.09 1y2yA9 GLN 44 HB2 0.13 -0.15 0.06 -0.04 2.15 2.15 1y2yA9 GLN 44 HB3 0.45 0.24 -0.24 -0.04 2.02 2.43 1y2yA9 GLN 44 HG2 0.35 -0.01 -0.20 -0.04 2.40 2.50 1y2yA9 GLN 44 HG3 0.15 0.04 -0.20 -0.04 2.39 2.34 1y2yA9 GLN 44 HE21 0.08 0.00 -0.08 -0.04 6.97 6.94 1y2yA9 GLN 44 HE22 -0.48 0.04 -0.07 -0.04 7.69 7.14 1y2yA9 ARG 45 H 0.06 -0.07 -0.00 -0.55 8.46 7.89 1y2yA9 ARG 45 HA 0.04 0.20 0.55 -0.75 4.34 4.38 1y2yA9 ARG 45 HB2 0.03 -0.10 -0.05 -0.04 1.90 1.74 1y2yA9 ARG 45 HB3 0.02 0.07 0.06 -0.04 1.80 1.92 1y2yA9 ARG 45 HG2 0.05 0.15 0.28 -0.04 1.67 2.11 1y2yA9 ARG 45 HG3 0.03 -0.05 -0.21 -0.04 1.67 1.40 1y2yA9 ARG 45 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.15 1y2yA9 ARG 45 HD3 0.02 -0.01 0.01 -0.04 3.22 3.21 1y2yA9 VAL 46 H 0.02 0.18 0.04 -0.55 8.24 7.94 1y2yA9 VAL 46 HA 0.01 0.27 0.92 -0.75 4.13 4.58 1y2yA9 VAL 46 HB 0.01 0.02 0.25 -0.04 2.12 2.36 1y2yA9 VAL 46 HG13 0.01 0.02 0.04 -0.04 0.97 1.00 1y2yA9 VAL 46 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1y2yA9 THR 47 H 0.02 0.08 -0.20 -0.55 8.28 7.63 1y2yA9 THR 47 HA 0.01 0.17 0.41 -0.75 4.39 4.22 1y2yA9 THR 47 HB 0.04 -0.17 -0.10 -0.04 4.32 4.05 1y2yA9 THR 47 HG23 0.02 0.02 0.06 -0.04 1.22 1.27 1y2yA9 LEU 48 H 0.04 -0.14 0.04 -0.55 8.37 7.76 1y2yA9 LEU 48 HA 0.03 0.01 0.29 -0.75 4.35 3.93 1y2yA9 LEU 48 HB2 -0.02 0.20 0.21 -0.04 1.64 1.99 1y2yA9 LEU 48 HB3 -0.05 0.03 0.13 -0.04 1.64 1.71 1y2yA9 LEU 48 HG -0.00 -0.32 -0.34 -0.04 1.64 0.94 1y2yA9 LEU 48 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.78 1y2yA9 LEU 48 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1y2yA9 LYS 49 H 0.10 -0.13 -0.24 -0.55 8.42 7.60 1y2yA9 LYS 49 HA 0.07 0.22 0.75 -0.75 4.32 4.61 1y2yA9 LYS 49 HB2 0.05 -0.18 0.02 -0.04 1.87 1.72 1y2yA9 LYS 49 HB3 0.05 0.07 0.07 -0.04 1.79 1.94 1y2yA9 LYS 49 HG2 0.02 0.33 -0.41 -0.04 1.46 1.35 1y2yA9 LYS 49 HG3 0.02 -0.00 -0.16 -0.04 1.46 1.27 1y2yA9 LYS 49 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.61 1y2yA9 LYS 49 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 1y2yA9 LYS 49 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1y2yA9 LYS 49 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 1y2yA9 LYS 50 H 0.07 0.02 0.07 -0.55 8.42 8.02 1y2yA9 LYS 50 HA 0.04 -0.01 0.31 -0.75 4.32 3.90 1y2yA9 LYS 50 HB2 0.07 -0.09 -0.32 -0.04 1.87 1.50 1y2yA9 LYS 50 HB3 -0.05 0.10 0.16 -0.04 1.79 1.95 1y2yA9 LYS 50 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.29 1y2yA9 LYS 50 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1y2yA9 LYS 50 HD2 0.03 -0.08 0.07 -0.04 1.69 1.68 1y2yA9 LYS 50 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.55 1y2yA9 LYS 50 HE2 0.01 0.04 0.02 -0.04 2.99 3.01 1y2yA9 LYS 50 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 1y2yA9 ARG 51 H -0.04 -0.01 0.12 -0.55 8.46 7.98 1y2yA9 ARG 51 HA 0.09 0.14 0.61 -0.75 4.34 4.42 1y2yA9 ARG 51 HB2 -0.08 -0.03 -0.15 -0.04 1.90 1.61 1y2yA9 ARG 51 HB3 0.00 0.24 0.09 -0.04 1.80 2.09 1y2yA9 ARG 51 HG2 -0.01 -0.16 0.01 -0.04 1.67 1.46 1y2yA9 ARG 51 HG3 -0.02 0.03 -0.04 -0.04 1.67 1.60 1y2yA9 ARG 51 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 1y2yA9 ARG 51 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1y2yA9 PHE 52 H 0.12 0.29 0.09 -0.55 8.34 8.29 1y2yA9 PHE 52 HA 0.05 -0.20 0.38 -0.75 4.62 4.10 1y2yA9 PHE 52 HB2 0.05 0.03 -0.15 -0.04 3.15 3.05 1y2yA9 PHE 52 HB3 0.08 0.03 0.02 -0.04 3.06 3.15 1y2yA9 PHE 52 HD2 0.13 0.30 -0.01 -0.04 7.28 7.65 1y2yA9 PHE 52 HE2 0.25 0.05 -0.18 -0.04 7.38 7.46 1y2yA9 PHE 52 HZ 0.12 -0.09 -0.29 -0.04 7.32 7.03 1y2yA9 GLY 53 H 0.09 -0.01 -0.34 -0.55 8.43 7.63 1y2yA9 GLY 53 HA2 0.11 -0.13 0.33 -0.51 4.01 3.81 1y2yA9 GLY 53 HA3 0.08 0.35 0.47 -0.51 4.01 4.40 1y2yA9 LEU 54 H 0.05 0.18 0.23 -0.55 8.37 8.29 1y2yA9 LEU 54 HA 0.00 0.23 0.71 -0.75 4.35 4.54 1y2yA9 LEU 54 HB2 0.00 0.17 0.18 -0.04 1.64 1.95 1y2yA9 LEU 54 HB3 0.03 -0.43 0.26 -0.04 1.64 1.46 1y2yA9 LEU 54 HG 0.02 0.04 0.18 -0.04 1.64 1.83 1y2yA9 LEU 54 HD13 0.01 0.04 -0.07 -0.04 0.93 0.87 1y2yA9 LEU 54 HD23 0.04 -0.00 0.07 -0.04 0.89 0.96 1y2yA9 VAL 55 H -0.02 0.38 0.27 -0.55 8.24 8.32 1y2yA9 VAL 55 HA -0.00 0.23 0.89 -0.75 4.13 4.49 1y2yA9 VAL 55 HB -0.01 0.06 0.05 -0.04 2.12 2.18 1y2yA9 VAL 55 HG13 -0.00 -0.01 0.11 -0.04 0.97 1.03 1y2yA9 VAL 55 HG23 -0.00 -0.06 -0.37 -0.04 0.95 0.47 1y2yA9 PRO 56 HA -0.02 0.10 0.41 -0.51 4.44 4.43 1y2yA9 PRO 56 HB2 -0.01 0.10 -0.03 -0.04 2.28 2.30 1y2yA9 PRO 56 HB3 -0.03 0.01 0.03 -0.04 2.02 1.98 1y2yA9 PRO 56 HG2 -0.01 0.04 -0.16 -0.04 2.03 1.86 1y2yA9 PRO 56 HG3 -0.03 0.03 -0.14 -0.04 2.03 1.84 1y2yA9 PRO 56 HD2 -0.01 -0.02 -0.11 -0.04 3.68 3.50 1y2yA9 PRO 56 HD3 -0.04 0.46 0.28 -0.04 3.65 4.32 1y2yA9 GLY 57 H -0.00 0.02 -0.70 -0.55 8.43 7.19 1y2yA9 GLY 57 HA2 -0.00 0.03 0.24 -0.51 4.01 3.78 1y2yA9 GLY 57 HA3 -0.00 0.19 0.78 -0.51 4.01 4.47 1y2yA9 GLN 58 H -0.00 0.35 -0.21 -0.55 8.47 8.07 1y2yA9 GLN 58 HA 0.00 0.26 0.70 -0.75 4.36 4.57 1y2yA9 GLN 58 HB2 0.00 0.02 0.03 -0.04 2.15 2.16 1y2yA9 GLN 58 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 1y2yA9 GLN 58 HG2 0.00 -0.08 -0.11 -0.04 2.40 2.17 1y2yA9 GLN 58 HG3 0.00 0.05 0.03 -0.04 2.39 2.42 1y2yA9 GLN 58 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 1y2yA9 GLN 58 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62