============================================================================= 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 13.091 2.926 -9.492 -99.200 -91.000 TYR 5 0.840 5.958 -4.219 -17.458 -99.200 -91.000 TYR 15 0.840 3.752 3.016 -14.836 -99.200 -91.000 HIS 31 0.900 -8.753 -4.958 -9.351 -99.200 -91.000 PHE 35 1.000 -12.175 -0.443 -7.732 -99.200 -91.000 TYR 41 0.840 -6.754 0.964 -12.643 -99.200 -91.000 PHE 52 1.000 -0.080 4.148 -8.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2yA1 MET 1 HA 0.04 0.00 0.19 -0.75 4.52 3.99 1y2yA1 MET 1 HB2 0.04 0.01 0.16 -0.04 2.15 2.33 1y2yA1 MET 1 HB3 0.02 -0.01 0.08 -0.04 2.03 2.08 1y2yA1 MET 1 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.59 1y2yA1 MET 1 HG3 0.00 -0.03 -0.00 -0.04 2.56 2.49 1y2yA1 MET 1 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 1y2yA1 HIS 2 H -0.05 0.09 0.11 -0.55 8.41 8.02 1y2yA1 HIS 2 HA 0.03 0.08 0.66 -0.75 4.63 4.65 1y2yA1 HIS 2 HB2 0.02 -0.20 0.22 -0.04 3.26 3.27 1y2yA1 HIS 2 HB3 0.02 0.01 0.12 -0.04 3.20 3.29 1y2yA1 HIS 2 HD2 0.00 -0.04 0.04 -0.04 6.97 6.93 1y2yA1 HIS 2 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1y2yA1 LEU 3 H 0.10 -0.13 0.21 -0.55 8.37 8.00 1y2yA1 LEU 3 HA 0.05 0.29 0.70 -0.75 4.35 4.64 1y2yA1 LEU 3 HB2 -0.16 -0.06 0.05 -0.04 1.64 1.43 1y2yA1 LEU 3 HB3 0.01 0.26 -0.00 -0.04 1.64 1.87 1y2yA1 LEU 3 HG 0.19 0.02 0.01 -0.04 1.64 1.82 1y2yA1 LEU 3 HD13 -0.27 -0.02 0.01 -0.04 0.93 0.61 1y2yA1 LEU 3 HD23 0.28 0.00 -0.22 -0.04 0.89 0.91 1y2yA1 MET 4 H 0.12 0.20 -0.05 -0.55 8.47 8.19 1y2yA1 MET 4 HA 0.12 0.27 0.86 -0.75 4.52 5.02 1y2yA1 MET 4 HB2 0.00 0.08 -0.11 -0.04 2.15 2.08 1y2yA1 MET 4 HB3 0.04 -0.11 -0.16 -0.04 2.03 1.75 1y2yA1 MET 4 HG2 -0.13 0.04 -0.23 -0.04 2.63 2.27 1y2yA1 MET 4 HG3 -0.06 0.01 -0.18 -0.04 2.56 2.29 1y2yA1 MET 4 HE3 0.02 -0.03 -0.24 -0.04 2.10 1.82 1y2yA1 TYR 5 H -0.20 0.21 0.08 -0.55 8.29 7.82 1y2yA1 TYR 5 HA -0.04 0.48 0.46 -0.75 4.56 4.70 1y2yA1 TYR 5 HB2 -0.15 -0.17 -0.05 -0.04 3.06 2.64 1y2yA1 TYR 5 HB3 -0.06 0.07 -0.17 -0.04 2.98 2.77 1y2yA1 TYR 5 HD2 0.00 -0.01 -0.17 -0.04 7.15 6.93 1y2yA1 TYR 5 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 1y2yA1 THR 6 H 0.02 0.24 -0.06 -0.55 8.28 7.93 1y2yA1 THR 6 HA -0.08 0.29 0.94 -0.75 4.39 4.79 1y2yA1 THR 6 HB -0.03 0.07 0.03 -0.04 4.32 4.35 1y2yA1 THR 6 HG23 -0.03 0.12 -0.19 -0.04 1.22 1.08 1y2yA1 LEU 7 H -0.01 0.33 -0.01 -0.55 8.37 8.14 1y2yA1 LEU 7 HA 0.03 -0.23 0.88 -0.75 4.35 4.28 1y2yA1 LEU 7 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 1y2yA1 LEU 7 HB3 0.03 0.13 0.16 -0.04 1.64 1.91 1y2yA1 LEU 7 HG 0.04 -0.03 -0.48 -0.04 1.64 1.13 1y2yA1 LEU 7 HD13 0.14 0.06 -0.92 -0.04 0.93 0.18 1y2yA1 LEU 7 HD23 0.10 0.06 -0.13 -0.04 0.89 0.88 1y2yA1 GLY 8 H 0.01 0.02 -0.21 -0.55 8.43 7.71 1y2yA1 GLY 8 HA2 0.00 0.26 0.69 -0.51 4.01 4.46 1y2yA1 GLY 8 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 1y2yA1 PRO 9 HA -0.03 0.14 0.36 -0.51 4.44 4.40 1y2yA1 PRO 9 HB2 -0.06 0.08 -0.05 -0.04 2.28 2.20 1y2yA1 PRO 9 HB3 -0.08 0.05 0.09 -0.04 2.02 2.04 1y2yA1 PRO 9 HG2 0.06 -0.04 0.09 -0.04 2.03 2.09 1y2yA1 PRO 9 HG3 0.12 -0.03 0.11 -0.04 2.03 2.19 1y2yA1 PRO 9 HD2 0.03 -0.12 0.20 -0.04 3.68 3.75 1y2yA1 PRO 9 HD3 0.02 0.20 0.17 -0.04 3.65 4.01 1y2yA1 ASP 10 H 0.03 -0.14 -0.40 -0.55 8.40 7.34 1y2yA1 ASP 10 HA 0.02 0.30 0.89 -0.75 4.63 5.08 1y2yA1 ASP 10 HB2 0.08 -0.16 0.07 -0.04 2.71 2.66 1y2yA1 ASP 10 HB3 0.05 0.08 -0.07 -0.04 2.70 2.72 1y2yA1 GLY 11 H 0.04 -0.09 0.01 -0.55 8.43 7.84 1y2yA1 GLY 11 HA2 0.03 -0.15 0.33 -0.51 4.01 3.71 1y2yA1 GLY 11 HA3 0.02 0.35 0.88 -0.51 4.01 4.74 1y2yA1 LYS 12 H 0.03 0.01 0.20 -0.55 8.42 8.10 1y2yA1 LYS 12 HA -0.02 0.28 0.83 -0.75 4.32 4.67 1y2yA1 LYS 12 HB2 -0.01 0.11 -0.13 -0.04 1.87 1.79 1y2yA1 LYS 12 HB3 -0.02 -0.20 0.14 -0.04 1.79 1.66 1y2yA1 LYS 12 HG2 -0.10 0.06 -0.29 -0.04 1.46 1.10 1y2yA1 LYS 12 HG3 -0.05 0.06 -0.02 -0.04 1.46 1.40 1y2yA1 LYS 12 HD2 -0.11 -0.13 -0.06 -0.04 1.69 1.35 1y2yA1 LYS 12 HD3 -0.13 0.05 -0.08 -0.04 1.68 1.47 1y2yA1 LYS 12 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.88 1y2yA1 LYS 12 HE3 -0.12 -0.01 -0.03 -0.04 2.99 2.79 1y2yA1 ARG 13 H -0.04 0.02 0.17 -0.55 8.46 8.06 1y2yA1 ARG 13 HA 0.15 0.04 0.11 -0.75 4.34 3.88 1y2yA1 ARG 13 HB2 -0.24 -0.04 -0.36 -0.04 1.90 1.21 1y2yA1 ARG 13 HB3 -0.45 -0.02 0.16 -0.04 1.80 1.45 1y2yA1 ARG 13 HG2 -0.18 -0.06 0.11 -0.04 1.67 1.50 1y2yA1 ARG 13 HG3 -0.23 0.20 0.12 -0.04 1.67 1.71 1y2yA1 ARG 13 HD2 -0.40 -0.05 -0.00 -0.04 3.22 2.73 1y2yA1 ARG 13 HD3 -1.02 0.00 -0.01 -0.04 3.22 2.15 1y2yA1 ILE 14 H -0.00 0.65 0.39 -0.55 8.25 8.74 1y2yA1 ILE 14 HA -0.06 0.07 0.49 -0.75 4.18 3.93 1y2yA1 ILE 14 HB -0.00 -0.13 0.26 -0.04 1.89 1.98 1y2yA1 ILE 14 HG12 0.10 0.06 0.21 -0.04 1.49 1.82 1y2yA1 ILE 14 HG13 0.04 0.18 0.21 -0.04 1.21 1.60 1y2yA1 ILE 14 HG23 -0.03 0.16 -0.10 -0.04 0.93 0.92 1y2yA1 ILE 14 HD13 0.05 0.00 0.12 -0.04 0.88 1.02 1y2yA1 TYR 15 H -0.09 0.03 0.35 -0.55 8.29 8.03 1y2yA1 TYR 15 HA 0.07 0.28 0.66 -0.75 4.56 4.82 1y2yA1 TYR 15 HB2 -0.02 -0.07 0.26 -0.04 3.06 3.19 1y2yA1 TYR 15 HB3 0.26 -0.02 0.04 -0.04 2.98 3.22 1y2yA1 TYR 15 HD2 0.09 0.01 0.05 -0.04 7.15 7.26 1y2yA1 TYR 15 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.82 1y2yA1 THR 16 H 0.27 0.44 0.38 -0.55 8.28 8.83 1y2yA1 THR 16 HA 0.26 -0.00 0.46 -0.75 4.39 4.35 1y2yA1 THR 16 HB 0.07 0.05 0.04 -0.04 4.32 4.44 1y2yA1 THR 16 HG23 0.06 0.01 -0.15 -0.04 1.22 1.10 1y2yA1 LEU 17 H 0.08 0.29 0.22 -0.55 8.37 8.41 1y2yA1 LEU 17 HA 0.06 -0.01 0.73 -0.75 4.35 4.38 1y2yA1 LEU 17 HB2 0.04 -0.05 -0.08 -0.04 1.64 1.51 1y2yA1 LEU 17 HB3 0.03 0.09 -0.02 -0.04 1.64 1.70 1y2yA1 LEU 17 HG 0.00 -0.09 0.37 -0.04 1.64 1.88 1y2yA1 LEU 17 HD13 -0.08 0.03 0.02 -0.04 0.93 0.85 1y2yA1 LEU 17 HD23 0.03 -0.01 0.09 -0.04 0.89 0.97 1y2yA1 LYS 18 H 0.06 -0.08 0.23 -0.55 8.42 8.07 1y2yA1 LYS 18 HA 0.03 0.33 0.98 -0.75 4.32 4.90 1y2yA1 LYS 18 HB2 0.04 -0.07 -0.04 -0.04 1.87 1.75 1y2yA1 LYS 18 HB3 0.03 0.01 -0.05 -0.04 1.79 1.74 1y2yA1 LYS 18 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 1y2yA1 LYS 18 HG3 0.02 0.12 0.12 -0.04 1.46 1.67 1y2yA1 LYS 18 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1y2yA1 LYS 18 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 1y2yA1 LYS 18 HE2 0.01 0.10 -0.05 -0.04 2.99 3.00 1y2yA1 LYS 18 HE3 0.02 -0.10 -0.23 -0.04 2.99 2.64 1y2yA1 LYS 19 H 0.05 -0.22 0.14 -0.55 8.42 7.84 1y2yA1 LYS 19 HA 0.03 0.11 0.32 -0.75 4.32 4.03 1y2yA1 LYS 19 HB2 0.05 0.06 0.14 -0.04 1.87 2.08 1y2yA1 LYS 19 HB3 0.07 -0.06 0.14 -0.04 1.79 1.91 1y2yA1 LYS 19 HG2 0.03 0.04 -0.30 -0.04 1.46 1.19 1y2yA1 LYS 19 HG3 0.03 -0.14 -0.16 -0.04 1.46 1.15 1y2yA1 LYS 19 HD2 0.09 0.03 0.02 -0.04 1.69 1.79 1y2yA1 LYS 19 HD3 0.04 0.06 -0.02 -0.04 1.68 1.71 1y2yA1 LYS 19 HE2 0.02 -0.07 0.03 -0.04 2.99 2.93 1y2yA1 LYS 19 HE3 0.04 0.04 0.04 -0.04 2.99 3.06 1y2yA1 VAL 20 H 0.02 0.10 0.13 -0.55 8.24 7.94 1y2yA1 VAL 20 HA 0.01 0.12 0.39 -0.75 4.13 3.89 1y2yA1 VAL 20 HB 0.01 -0.09 0.12 -0.04 2.12 2.12 1y2yA1 VAL 20 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 1y2yA1 VAL 20 HG23 0.01 0.01 0.09 -0.04 0.95 1.03 1y2yA1 THR 21 H 0.01 -0.02 -0.36 -0.55 8.28 7.36 1y2yA1 THR 21 HA 0.01 0.22 0.56 -0.75 4.39 4.43 1y2yA1 THR 21 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 1y2yA1 THR 21 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 1y2yA1 GLU 22 H 0.02 0.59 -0.41 -0.55 8.60 8.25 1y2yA1 GLU 22 HA 0.03 -0.18 0.67 -0.75 4.29 4.05 1y2yA1 GLU 22 HB2 0.03 0.25 -0.01 -0.04 2.09 2.32 1y2yA1 GLU 22 HB3 0.03 -0.40 -0.69 -0.04 1.99 0.89 1y2yA1 GLU 22 HG2 0.02 0.38 -0.08 -0.04 2.34 2.61 1y2yA1 GLU 22 HG3 0.02 -0.01 0.15 -0.04 2.34 2.45 1y2yA1 SER 23 H 0.05 -0.00 0.14 -0.55 8.46 8.10 1y2yA1 SER 23 HA 0.06 -0.37 0.44 -0.75 4.49 3.87 1y2yA1 SER 23 HB2 0.03 -0.20 0.08 -0.04 3.95 3.83 1y2yA1 SER 23 HB3 0.08 -0.23 0.10 -0.04 3.93 3.84 1y2yA1 GLY 24 H 0.03 -0.25 0.10 -0.55 8.43 7.76 1y2yA1 GLY 24 HA2 0.01 0.31 0.67 -0.51 4.01 4.49 1y2yA1 GLY 24 HA3 0.01 -0.16 0.34 -0.51 4.01 3.69 1y2yA1 GLU 25 H -0.00 0.04 0.06 -0.55 8.60 8.15 1y2yA1 GLU 25 HA -0.00 0.10 0.31 -0.75 4.29 3.94 1y2yA1 GLU 25 HB2 -0.01 -0.22 -0.13 -0.04 2.09 1.69 1y2yA1 GLU 25 HB3 -0.01 0.22 -0.21 -0.04 1.99 1.95 1y2yA1 GLU 25 HG2 -0.00 0.25 0.12 -0.04 2.34 2.66 1y2yA1 GLU 25 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36 1y2yA1 ILE 26 H -0.02 -0.30 -0.27 -0.55 8.25 7.11 1y2yA1 ILE 26 HA -0.02 0.11 0.37 -0.75 4.18 3.89 1y2yA1 ILE 26 HB -0.05 -0.13 0.13 -0.04 1.89 1.80 1y2yA1 ILE 26 HG12 -0.04 -0.08 0.15 -0.04 1.49 1.48 1y2yA1 ILE 26 HG13 -0.07 0.02 0.09 -0.04 1.21 1.21 1y2yA1 ILE 26 HG23 -0.02 -0.06 -0.20 -0.04 0.93 0.61 1y2yA1 ILE 26 HD13 -0.08 -0.09 -0.13 -0.04 0.88 0.54 1y2yA1 THR 27 H -0.02 0.08 0.14 -0.55 8.28 7.93 1y2yA1 THR 27 HA -0.00 0.19 0.44 -0.75 4.39 4.27 1y2yA1 THR 27 HB -0.01 0.04 -0.06 -0.04 4.32 4.24 1y2yA1 THR 27 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 1y2yA1 LYS 28 H -0.02 -0.02 -0.34 -0.55 8.42 7.49 1y2yA1 LYS 28 HA 0.02 -0.19 0.22 -0.75 4.32 3.63 1y2yA1 LYS 28 HB2 0.03 -0.21 -0.01 -0.04 1.87 1.64 1y2yA1 LYS 28 HB3 0.02 0.38 0.45 -0.04 1.79 2.60 1y2yA1 LYS 28 HG2 -0.00 -0.23 -0.84 -0.04 1.46 0.34 1y2yA1 LYS 28 HG3 -0.00 -0.10 -0.20 -0.04 1.46 1.12 1y2yA1 LYS 28 HD2 0.01 -0.14 -0.10 -0.04 1.69 1.42 1y2yA1 LYS 28 HD3 0.02 0.22 0.11 -0.04 1.68 1.98 1y2yA1 LYS 28 HE2 0.00 0.25 0.10 -0.04 2.99 3.30 1y2yA1 LYS 28 HE3 -0.00 -0.21 -0.17 -0.04 2.99 2.57 1y2yA1 SER 29 H 0.01 -0.07 0.09 -0.55 8.46 7.95 1y2yA1 SER 29 HA -0.11 -0.43 0.35 -0.75 4.49 3.55 1y2yA1 SER 29 HB2 -0.15 -0.03 -0.44 -0.04 3.95 3.30 1y2yA1 SER 29 HB3 -0.13 0.11 -0.07 -0.04 3.93 3.80 1y2yA1 ALA 30 H -0.08 0.10 0.08 -0.55 8.40 7.95 1y2yA1 ALA 30 HA -0.02 -0.03 0.39 -0.75 4.34 3.92 1y2yA1 ALA 30 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 1y2yA1 HIS 31 H 0.08 0.09 0.16 -0.55 8.41 8.20 1y2yA1 HIS 31 HA -0.11 0.22 0.84 -0.75 4.63 4.83 1y2yA1 HIS 31 HB2 -0.06 -0.00 0.08 -0.04 3.26 3.24 1y2yA1 HIS 31 HB3 -0.05 -0.09 -0.12 -0.04 3.20 2.91 1y2yA1 HIS 31 HD2 -0.04 -0.12 -0.43 -0.04 6.97 6.34 1y2yA1 HIS 31 HE1 -0.23 0.05 -0.07 -0.04 7.75 7.45 1y2yA1 PRO 32 HA -0.00 0.18 0.62 -0.51 4.44 4.73 1y2yA1 PRO 32 HB2 -0.01 0.07 0.06 -0.04 2.28 2.37 1y2yA1 PRO 32 HB3 -0.03 0.01 0.10 -0.04 2.02 2.05 1y2yA1 PRO 32 HG2 -0.02 0.07 0.09 -0.04 2.03 2.13 1y2yA1 PRO 32 HG3 -0.07 0.01 0.14 -0.04 2.03 2.07 1y2yA1 PRO 32 HD2 0.02 -0.07 0.22 -0.04 3.68 3.82 1y2yA1 PRO 32 HD3 -0.16 0.23 0.30 -0.04 3.65 3.97 1y2yA1 ALA 33 H 0.07 -0.01 -0.05 -0.55 8.40 7.86 1y2yA1 ALA 33 HA 0.02 0.06 0.25 -0.75 4.34 3.92 1y2yA1 ALA 33 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 1y2yA1 ARG 34 H 0.08 0.11 0.13 -0.55 8.46 8.22 1y2yA1 ARG 34 HA 0.11 0.09 0.53 -0.75 4.34 4.31 1y2yA1 ARG 34 HB2 0.08 0.02 0.05 -0.04 1.90 2.01 1y2yA1 ARG 34 HB3 0.05 0.11 -0.31 -0.04 1.80 1.61 1y2yA1 ARG 34 HG2 0.07 0.08 -0.44 -0.04 1.67 1.35 1y2yA1 ARG 34 HG3 0.05 0.04 -0.13 -0.04 1.67 1.58 1y2yA1 ARG 34 HD2 0.03 -0.04 -0.26 -0.04 3.22 2.91 1y2yA1 ARG 34 HD3 0.03 -0.07 -0.05 -0.04 3.22 3.08 1y2yA1 PHE 35 H 0.29 0.15 0.09 -0.55 8.34 8.31 1y2yA1 PHE 35 HA 0.15 -0.02 0.32 -0.75 4.62 4.31 1y2yA1 PHE 35 HB2 0.09 -0.02 0.15 -0.04 3.15 3.33 1y2yA1 PHE 35 HB3 0.04 0.02 0.16 -0.04 3.06 3.24 1y2yA1 PHE 35 HD2 0.09 -0.03 -0.07 -0.04 7.28 7.23 1y2yA1 PHE 35 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 1y2yA1 PHE 35 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 1y2yA1 SER 36 H -0.37 0.03 0.19 -0.55 8.46 7.76 1y2yA1 SER 36 HA -0.05 0.14 0.79 -0.75 4.49 4.62 1y2yA1 SER 36 HB2 -0.07 0.04 0.19 -0.04 3.95 4.07 1y2yA1 SER 36 HB3 -0.06 -0.13 0.03 -0.04 3.93 3.73 1y2yA1 PRO 37 HA -0.12 -0.06 0.32 -0.51 4.44 4.07 1y2yA1 PRO 37 HB2 -0.16 -0.09 -0.05 -0.04 2.28 1.94 1y2yA1 PRO 37 HB3 -0.10 -0.07 0.14 -0.04 2.02 1.95 1y2yA1 PRO 37 HG2 -0.34 0.25 0.09 -0.04 2.03 1.99 1y2yA1 PRO 37 HG3 -0.14 0.05 0.10 -0.04 2.03 1.99 1y2yA1 PRO 37 HD2 -0.26 -0.00 0.32 -0.04 3.68 3.70 1y2yA1 PRO 37 HD3 -0.12 0.14 0.23 -0.04 3.65 3.87 1y2yA1 ASP 38 H -0.08 -0.06 -0.01 -0.55 8.40 7.70 1y2yA1 ASP 38 HA -0.08 0.27 0.27 -0.75 4.63 4.34 1y2yA1 ASP 38 HB2 0.16 0.04 0.10 -0.04 2.71 2.97 1y2yA1 ASP 38 HB3 0.08 0.13 -0.09 -0.04 2.70 2.78 1y2yA1 ASP 39 H -0.14 0.00 -0.16 -0.55 8.40 7.55 1y2yA1 ASP 39 HA -0.21 -0.02 0.12 -0.75 4.63 3.77 1y2yA1 ASP 39 HB2 -0.60 0.34 -0.63 -0.04 2.71 1.78 1y2yA1 ASP 39 HB3 -0.56 -0.01 0.18 -0.04 2.70 2.26 1y2yA1 LYS 40 H -0.18 -0.04 -0.29 -0.55 8.42 7.36 1y2yA1 LYS 40 HA -2.34 0.03 0.32 -0.75 4.32 1.58 1y2yA1 LYS 40 HB2 -0.87 0.15 0.29 -0.04 1.87 1.41 1y2yA1 LYS 40 HB3 -0.33 -0.12 -0.38 -0.04 1.79 0.93 1y2yA1 LYS 40 HG2 -0.07 -0.21 0.23 -0.04 1.46 1.38 1y2yA1 LYS 40 HG3 0.02 0.14 -0.03 -0.04 1.46 1.55 1y2yA1 LYS 40 HD2 -0.33 0.01 0.27 -0.04 1.69 1.59 1y2yA1 LYS 40 HD3 -0.15 -0.16 0.17 -0.04 1.68 1.50 1y2yA1 LYS 40 HE2 -0.74 0.07 -0.17 -0.04 2.99 2.11 1y2yA1 LYS 40 HE3 -0.22 -0.03 0.09 -0.04 2.99 2.80 1y2yA1 TYR 41 H 0.15 0.24 -0.58 -0.55 8.29 7.54 1y2yA1 TYR 41 HA 0.02 0.14 0.72 -0.75 4.56 4.69 1y2yA1 TYR 41 HB2 -0.04 0.32 0.13 -0.04 3.06 3.44 1y2yA1 TYR 41 HB3 0.07 -0.01 0.21 -0.04 2.98 3.21 1y2yA1 TYR 41 HD2 -0.02 -0.07 -0.38 -0.04 7.15 6.64 1y2yA1 TYR 41 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1y2yA1 SER 42 H 0.45 0.05 -0.62 -0.55 8.46 7.79 1y2yA1 SER 42 HA 0.17 0.24 0.82 -0.75 4.49 4.97 1y2yA1 SER 42 HB2 0.21 0.06 0.12 -0.04 3.95 4.30 1y2yA1 SER 42 HB3 0.38 -0.16 0.03 -0.04 3.93 4.13 1y2yA1 ARG 43 H 0.18 0.09 -0.47 -0.55 8.46 7.70 1y2yA1 ARG 43 HA 0.11 -0.04 0.36 -0.75 4.34 4.01 1y2yA1 ARG 43 HB2 0.07 -0.03 -0.23 -0.04 1.90 1.67 1y2yA1 ARG 43 HB3 0.04 0.06 0.10 -0.04 1.80 1.96 1y2yA1 ARG 43 HG2 0.03 0.00 -0.02 -0.04 1.67 1.64 1y2yA1 ARG 43 HG3 0.04 0.02 0.02 -0.04 1.67 1.71 1y2yA1 ARG 43 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 1y2yA1 ARG 43 HD3 0.05 0.01 -0.03 -0.04 3.22 3.20 1y2yA1 GLN 44 H 0.16 0.05 0.07 -0.55 8.47 8.21 1y2yA1 GLN 44 HA -0.23 0.10 0.40 -0.75 4.36 3.87 1y2yA1 GLN 44 HB2 0.19 0.02 0.09 -0.04 2.15 2.40 1y2yA1 GLN 44 HB3 0.08 0.01 0.08 -0.04 2.02 2.16 1y2yA1 GLN 44 HG2 -0.08 0.08 -0.08 -0.04 2.40 2.28 1y2yA1 GLN 44 HG3 -0.19 -0.07 0.14 -0.04 2.39 2.23 1y2yA1 GLN 44 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1y2yA1 GLN 44 HE22 -0.24 0.03 0.01 -0.04 7.69 7.45 1y2yA1 ARG 45 H -0.15 0.14 0.17 -0.55 8.46 8.06 1y2yA1 ARG 45 HA -0.08 0.00 0.33 -0.75 4.34 3.84 1y2yA1 ARG 45 HB2 -0.03 -0.09 -0.31 -0.04 1.90 1.42 1y2yA1 ARG 45 HB3 -0.03 0.22 0.32 -0.04 1.80 2.27 1y2yA1 ARG 45 HG2 -0.03 -0.01 0.15 -0.04 1.67 1.73 1y2yA1 ARG 45 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.60 1y2yA1 ARG 45 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1y2yA1 ARG 45 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.20 1y2yA1 VAL 46 H -0.10 0.10 -0.42 -0.55 8.24 7.27 1y2yA1 VAL 46 HA -0.04 0.19 0.72 -0.75 4.13 4.24 1y2yA1 VAL 46 HB -0.06 0.08 0.03 -0.04 2.12 2.14 1y2yA1 VAL 46 HG13 -0.02 -0.01 0.08 -0.04 0.97 0.99 1y2yA1 VAL 46 HG23 -0.02 0.07 -0.11 -0.04 0.95 0.85 1y2yA1 THR 47 H -0.04 0.16 0.11 -0.55 8.28 7.97 1y2yA1 THR 47 HA -0.04 0.05 0.39 -0.75 4.39 4.04 1y2yA1 THR 47 HB -0.05 0.02 0.09 -0.04 4.32 4.34 1y2yA1 THR 47 HG23 -0.05 -0.00 -0.12 -0.04 1.22 1.01 1y2yA1 LEU 48 H -0.09 0.15 0.38 -0.55 8.37 8.27 1y2yA1 LEU 48 HA -0.05 0.17 0.45 -0.75 4.35 4.16 1y2yA1 LEU 48 HB2 -0.05 -0.06 0.00 -0.04 1.64 1.49 1y2yA1 LEU 48 HB3 -0.04 0.01 0.19 -0.04 1.64 1.76 1y2yA1 LEU 48 HG -0.03 -0.04 -0.75 -0.04 1.64 0.77 1y2yA1 LEU 48 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1y2yA1 LEU 48 HD23 -0.03 0.02 0.14 -0.04 0.89 0.98 1y2yA1 LYS 49 H -0.12 0.45 0.19 -0.55 8.42 8.38 1y2yA1 LYS 49 HA -0.19 -0.04 0.36 -0.75 4.32 3.70 1y2yA1 LYS 49 HB2 -0.09 -0.01 -0.46 -0.04 1.87 1.27 1y2yA1 LYS 49 HB3 -0.09 0.07 0.20 -0.04 1.79 1.93 1y2yA1 LYS 49 HG2 -0.16 -0.03 0.15 -0.04 1.46 1.38 1y2yA1 LYS 49 HG3 -0.12 -0.05 0.04 -0.04 1.46 1.30 1y2yA1 LYS 49 HD2 -0.11 -0.01 0.04 -0.04 1.69 1.57 1y2yA1 LYS 49 HD3 -0.11 -0.02 0.02 -0.04 1.68 1.53 1y2yA1 LYS 49 HE2 -0.07 0.03 -0.08 -0.04 2.99 2.83 1y2yA1 LYS 49 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 1y2yA1 LYS 50 H -0.10 -0.09 -0.57 -0.55 8.42 7.10 1y2yA1 LYS 50 HA -0.07 0.15 0.84 -0.75 4.32 4.48 1y2yA1 LYS 50 HB2 -0.05 -0.06 0.00 -0.04 1.87 1.73 1y2yA1 LYS 50 HB3 -0.03 0.00 -0.07 -0.04 1.79 1.65 1y2yA1 LYS 50 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 1y2yA1 LYS 50 HG3 -0.04 0.12 -0.14 -0.04 1.46 1.36 1y2yA1 LYS 50 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 1y2yA1 LYS 50 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1y2yA1 LYS 50 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1y2yA1 LYS 50 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1y2yA1 ARG 51 H -0.03 0.23 0.15 -0.55 8.46 8.27 1y2yA1 ARG 51 HA 0.05 -0.11 0.41 -0.75 4.34 3.94 1y2yA1 ARG 51 HB2 -0.00 -0.04 -0.06 -0.04 1.90 1.75 1y2yA1 ARG 51 HB3 0.03 -0.21 -0.12 -0.04 1.80 1.46 1y2yA1 ARG 51 HG2 -0.01 0.08 -0.33 -0.04 1.67 1.37 1y2yA1 ARG 51 HG3 -0.02 0.09 -0.63 -0.04 1.67 1.06 1y2yA1 ARG 51 HD2 0.01 -0.03 -0.70 -0.04 3.22 2.45 1y2yA1 ARG 51 HD3 -0.00 0.11 -0.28 -0.04 3.22 3.01 1y2yA1 PHE 52 H 0.15 -0.07 0.19 -0.55 8.34 8.05 1y2yA1 PHE 52 HA 0.00 0.43 0.88 -0.75 4.62 5.18 1y2yA1 PHE 52 HB2 0.01 -0.10 0.13 -0.04 3.15 3.14 1y2yA1 PHE 52 HB3 0.02 -0.15 0.22 -0.04 3.06 3.11 1y2yA1 PHE 52 HD2 0.04 -0.15 -0.17 -0.04 7.28 6.96 1y2yA1 PHE 52 HE2 0.05 -0.01 -0.24 -0.04 7.38 7.14 1y2yA1 PHE 52 HZ 0.07 0.01 0.01 -0.04 7.32 7.37 1y2yA1 GLY 53 H 0.03 0.15 -0.10 -0.55 8.43 7.96 1y2yA1 GLY 53 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 1y2yA1 GLY 53 HA3 0.05 0.29 0.88 -0.51 4.01 4.73 1y2yA1 LEU 54 H 0.05 -0.18 -0.20 -0.55 8.37 7.50 1y2yA1 LEU 54 HA -0.00 -0.15 0.39 -0.75 4.35 3.83 1y2yA1 LEU 54 HB2 0.00 0.22 0.00 -0.04 1.64 1.82 1y2yA1 LEU 54 HB3 0.00 -0.22 0.16 -0.04 1.64 1.54 1y2yA1 LEU 54 HG 0.01 0.29 -0.83 -0.04 1.64 1.06 1y2yA1 LEU 54 HD13 0.00 0.03 -0.06 -0.04 0.93 0.86 1y2yA1 LEU 54 HD23 0.02 -0.05 -0.10 -0.04 0.89 0.73 1y2yA1 VAL 55 H -0.02 -0.05 0.05 -0.55 8.24 7.68 1y2yA1 VAL 55 HA -0.01 0.18 0.52 -0.75 4.13 4.06 1y2yA1 VAL 55 HB -0.08 -0.25 -0.44 -0.04 2.12 1.31 1y2yA1 VAL 55 HG13 -0.02 -0.08 -0.15 -0.04 0.97 0.68 1y2yA1 VAL 55 HG23 -0.05 -0.02 -0.10 -0.04 0.95 0.74 1y2yA1 PRO 56 HA -0.02 0.15 0.35 -0.51 4.44 4.42 1y2yA1 PRO 56 HB2 -0.02 0.12 0.17 -0.04 2.28 2.52 1y2yA1 PRO 56 HB3 -0.03 0.07 0.13 -0.04 2.02 2.15 1y2yA1 PRO 56 HG2 -0.03 -0.13 0.03 -0.04 2.03 1.86 1y2yA1 PRO 56 HG3 -0.05 0.06 0.11 -0.04 2.03 2.11 1y2yA1 PRO 56 HD2 -0.05 -0.26 0.19 -0.04 3.68 3.53 1y2yA1 PRO 56 HD3 -0.07 0.21 -0.08 -0.04 3.65 3.67 1y2yA1 GLY 57 H -0.01 1.02 0.69 -0.55 8.43 9.60 1y2yA1 GLY 57 HA2 -0.00 0.00 0.38 -0.51 4.01 3.88 1y2yA1 GLY 57 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1y2yA1 GLN 58 H -0.00 0.19 0.06 -0.55 8.47 8.18 1y2yA1 GLN 58 HA 0.00 0.17 0.37 -0.75 4.36 4.15 1y2yA1 GLN 58 HB2 -0.00 0.17 -0.28 -0.04 2.15 2.00 1y2yA1 GLN 58 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.95 1y2yA1 GLN 58 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.36 1y2yA1 GLN 58 HG3 0.00 -0.02 0.06 -0.04 2.39 2.40 1y2yA1 GLN 58 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1y2yA1 GLN 58 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64