============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 24 0.840 3.785 5.547 -7.622 -99.200 -91.000 TYR 33 0.840 1.995 0.801 -4.876 -99.200 -91.000 PHE 39 1.000 -1.375 -3.567 -5.796 -99.200 -91.000 HIS 42 0.900 -1.988 -5.297 -0.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqqA18 GLY 1 HA2 -0.00 -0.01 0.15 -0.51 4.01 3.64 2yqqA18 GLY 1 HA3 -0.00 -0.04 0.21 -0.51 4.01 3.67 2yqqA18 SER 2 H -0.00 0.15 0.12 -0.55 8.46 8.18 2yqqA18 SER 2 HA -0.00 0.16 0.89 -0.75 4.49 4.78 2yqqA18 SER 2 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 2yqqA18 SER 2 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2yqqA18 SER 3 H -0.00 0.17 0.20 -0.55 8.46 8.28 2yqqA18 SER 3 HA -0.00 0.19 0.86 -0.75 4.49 4.79 2yqqA18 SER 3 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 2yqqA18 SER 3 HB3 -0.00 0.04 -0.14 -0.04 3.93 3.79 2yqqA18 GLY 4 H -0.00 0.20 0.18 -0.55 8.43 8.26 2yqqA18 GLY 4 HA2 -0.00 0.17 0.83 -0.51 4.01 4.51 2yqqA18 GLY 4 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 2yqqA18 SER 5 H -0.00 0.13 0.17 -0.55 8.46 8.22 2yqqA18 SER 5 HA -0.00 0.21 0.92 -0.75 4.49 4.87 2yqqA18 SER 5 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 2yqqA18 SER 5 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 2yqqA18 SER 6 H -0.00 0.25 0.21 -0.55 8.46 8.38 2yqqA18 SER 6 HA -0.00 0.15 0.79 -0.75 4.49 4.67 2yqqA18 SER 6 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.90 2yqqA18 SER 6 HB3 -0.00 0.09 -0.12 -0.04 3.93 3.85 2yqqA18 GLY 7 H -0.00 0.11 0.09 -0.55 8.43 8.09 2yqqA18 GLY 7 HA2 -0.00 0.14 0.42 -0.51 4.01 4.05 2yqqA18 GLY 7 HA3 -0.00 0.06 0.35 -0.51 4.01 3.91 2yqqA18 LEU 8 H -0.00 0.06 0.12 -0.55 8.37 8.00 2yqqA18 LEU 8 HA -0.00 0.06 0.55 -0.75 4.35 4.20 2yqqA18 LEU 8 HB2 -0.00 -0.03 0.18 -0.04 1.64 1.75 2yqqA18 LEU 8 HB3 -0.00 0.08 0.01 -0.04 1.64 1.69 2yqqA18 LEU 8 HG -0.00 0.03 0.05 -0.04 1.64 1.67 2yqqA18 LEU 8 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 2yqqA18 LEU 8 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.86 2yqqA18 LYS 9 H -0.00 0.16 0.28 -0.55 8.42 8.30 2yqqA18 LYS 9 HA -0.00 0.20 0.87 -0.75 4.32 4.63 2yqqA18 LYS 9 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 2yqqA18 LYS 9 HB3 -0.00 0.06 -0.12 -0.04 1.79 1.68 2yqqA18 LYS 9 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 2yqqA18 LYS 9 HG3 -0.00 -0.03 -0.28 -0.04 1.46 1.11 2yqqA18 LYS 9 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 2yqqA18 LYS 9 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.58 2yqqA18 LYS 9 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2yqqA18 LYS 9 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 2yqqA18 CYS 10 H -0.01 0.24 0.16 -0.55 8.50 8.35 2yqqA18 CYS 10 HA -0.01 0.14 0.80 -0.75 4.58 4.76 2yqqA18 CYS 10 HB2 -0.01 0.02 -0.23 -0.04 2.97 2.71 2yqqA18 CYS 10 HB3 -0.01 -0.00 -0.01 -0.04 2.97 2.91 2yqqA18 SER 11 H -0.01 0.21 0.09 -0.55 8.46 8.20 2yqqA18 SER 11 HA -0.01 0.18 0.98 -0.75 4.49 4.89 2yqqA18 SER 11 HB2 -0.01 0.03 0.01 -0.04 3.95 3.94 2yqqA18 SER 11 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 2yqqA18 THR 12 H -0.01 0.29 0.10 -0.55 8.28 8.11 2yqqA18 THR 12 HA -0.01 0.11 0.73 -0.75 4.39 4.46 2yqqA18 THR 12 HB -0.02 -0.02 -0.06 -0.04 4.32 4.19 2yqqA18 THR 12 HG23 -0.03 0.04 -0.01 -0.04 1.22 1.19 2yqqA18 VAL 13 H -0.02 0.13 0.13 -0.55 8.24 7.93 2yqqA18 VAL 13 HA -0.01 0.14 0.66 -0.75 4.13 4.17 2yqqA18 VAL 13 HB -0.01 0.01 0.09 -0.04 2.12 2.17 2yqqA18 VAL 13 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.84 2yqqA18 VAL 13 HG23 -0.00 0.04 0.10 -0.04 0.95 1.05 2yqqA18 VAL 14 H -0.00 0.21 0.15 -0.55 8.24 8.05 2yqqA18 VAL 14 HA -0.02 0.21 0.74 -0.75 4.13 4.30 2yqqA18 VAL 14 HB -0.00 -0.15 -0.24 -0.04 2.12 1.68 2yqqA18 VAL 14 HG13 -0.01 0.02 -0.39 -0.04 0.97 0.55 2yqqA18 VAL 14 HG23 0.00 0.04 -0.11 -0.04 0.95 0.84 2yqqA18 CYS 15 H -0.00 0.38 0.11 -0.55 8.50 8.44 2yqqA18 CYS 15 HA 0.03 0.27 0.23 -0.75 4.58 4.36 2yqqA18 CYS 15 HB2 0.02 0.28 0.16 -0.04 2.97 3.39 2yqqA18 CYS 15 HB3 0.03 -0.34 0.29 -0.04 2.97 2.91 2yqqA18 VAL 16 H 0.03 0.41 0.29 -0.55 8.24 8.43 2yqqA18 VAL 16 HA 0.03 0.17 0.53 -0.75 4.13 4.10 2yqqA18 VAL 16 HB 0.04 0.03 0.23 -0.04 2.12 2.38 2yqqA18 VAL 16 HG13 0.02 0.02 0.12 -0.04 0.97 1.09 2yqqA18 VAL 16 HG23 0.04 -0.00 0.02 -0.04 0.95 0.96 2yqqA18 ILE 17 H 0.05 -0.26 -0.85 -0.55 8.25 6.64 2yqqA18 ILE 17 HA 0.04 0.31 0.94 -0.75 4.18 4.72 2yqqA18 ILE 17 HB 0.07 -0.22 0.11 -0.04 1.89 1.81 2yqqA18 ILE 17 HG12 0.07 -0.12 -0.24 -0.04 1.49 1.16 2yqqA18 ILE 17 HG13 0.09 0.10 0.01 -0.04 1.21 1.37 2yqqA18 ILE 17 HG23 0.05 0.01 -0.01 -0.04 0.93 0.94 2yqqA18 ILE 17 HD13 0.08 0.04 -0.07 -0.04 0.88 0.90 2yqqA18 CYS 18 H 0.04 -0.15 0.10 -0.55 8.50 7.94 2yqqA18 CYS 18 HA 0.03 0.31 0.87 -0.75 4.58 5.03 2yqqA18 CYS 18 HB2 0.03 0.09 0.06 -0.04 2.97 3.11 2yqqA18 CYS 18 HB3 0.04 -0.02 -0.02 -0.04 2.97 2.92 2yqqA18 LEU 19 H 0.03 -0.11 0.05 -0.55 8.37 7.80 2yqqA18 LEU 19 HA 0.01 0.13 0.23 -0.75 4.35 3.96 2yqqA18 LEU 19 HB2 0.01 0.25 0.03 -0.04 1.64 1.89 2yqqA18 LEU 19 HB3 0.01 -0.04 0.15 -0.04 1.64 1.71 2yqqA18 LEU 19 HG 0.01 0.13 -0.09 -0.04 1.64 1.65 2yqqA18 LEU 19 HD13 0.02 -0.08 -0.50 -0.04 0.93 0.33 2yqqA18 LEU 19 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2yqqA18 GLU 20 H 0.01 -0.07 0.07 -0.55 8.60 8.07 2yqqA18 GLU 20 HA -0.00 0.29 0.84 -0.75 4.29 4.66 2yqqA18 GLU 20 HB2 0.01 -0.15 -0.08 -0.04 2.09 1.83 2yqqA18 GLU 20 HB3 0.00 0.03 0.02 -0.04 1.99 2.01 2yqqA18 GLU 20 HG2 0.01 0.24 -0.23 -0.04 2.34 2.32 2yqqA18 GLU 20 HG3 0.02 -0.06 -0.41 -0.04 2.34 1.85 2yqqA18 LYS 21 H -0.02 0.16 0.09 -0.55 8.42 8.10 2yqqA18 LYS 21 HA -0.04 0.14 0.33 -0.75 4.32 3.99 2yqqA18 LYS 21 HB2 -0.04 0.04 0.11 -0.04 1.87 1.94 2yqqA18 LYS 21 HB3 -0.04 -0.06 0.15 -0.04 1.79 1.80 2yqqA18 LYS 21 HG2 -0.09 -0.03 -0.31 -0.04 1.46 0.98 2yqqA18 LYS 21 HG3 -0.07 0.09 -0.10 -0.04 1.46 1.34 2yqqA18 LYS 21 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.60 2yqqA18 LYS 21 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.53 2yqqA18 LYS 21 HE2 -0.09 0.01 -0.08 -0.04 2.99 2.79 2yqqA18 LYS 21 HE3 -0.06 0.04 -0.05 -0.04 2.99 2.87 2yqqA18 PRO 22 HA -0.10 -0.14 0.29 -0.51 4.44 3.98 2yqqA18 PRO 22 HB2 -0.14 0.15 -0.04 -0.04 2.28 2.21 2yqqA18 PRO 22 HB3 -0.06 -0.20 -0.03 -0.04 2.02 1.68 2yqqA18 PRO 22 HG2 -0.08 0.09 0.08 -0.04 2.03 2.08 2yqqA18 PRO 22 HG3 -0.05 0.02 -0.04 -0.04 2.03 1.91 2yqqA18 PRO 22 HD2 -0.06 0.11 0.17 -0.04 3.68 3.87 2yqqA18 PRO 22 HD3 -0.04 0.03 0.15 -0.04 3.65 3.75 2yqqA18 LYS 23 H -0.21 0.06 0.30 -0.55 8.42 8.01 2yqqA18 LYS 23 HA -0.40 0.08 0.50 -0.75 4.32 3.74 2yqqA18 LYS 23 HB2 -0.50 0.17 0.28 -0.04 1.87 1.78 2yqqA18 LYS 23 HB3 -1.17 -0.03 0.09 -0.04 1.79 0.64 2yqqA18 LYS 23 HG2 -0.22 0.01 0.04 -0.04 1.46 1.23 2yqqA18 LYS 23 HG3 -0.14 0.02 0.13 -0.04 1.46 1.43 2yqqA18 LYS 23 HD2 0.05 0.01 0.04 -0.04 1.69 1.75 2yqqA18 LYS 23 HD3 -0.10 -0.01 0.03 -0.04 1.68 1.57 2yqqA18 LYS 23 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 2yqqA18 LYS 23 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2yqqA18 TYR 24 H -0.49 0.31 0.15 -0.55 8.29 7.72 2yqqA18 TYR 24 HA -0.25 0.19 0.76 -0.75 4.56 4.51 2yqqA18 TYR 24 HB2 -0.86 0.00 -0.07 -0.04 3.06 2.09 2yqqA18 TYR 24 HB3 -0.20 -0.01 0.12 -0.04 2.98 2.85 2yqqA18 TYR 24 HD2 -0.21 0.14 0.03 -0.04 7.15 7.08 2yqqA18 TYR 24 HE2 -0.02 -0.01 0.03 -0.04 6.85 6.81 2yqqA18 ARG 25 H -0.05 0.19 0.12 -0.55 8.46 8.17 2yqqA18 ARG 25 HA -0.04 0.31 0.93 -0.75 4.34 4.78 2yqqA18 ARG 25 HB2 -0.04 -0.01 -0.12 -0.04 1.90 1.69 2yqqA18 ARG 25 HB3 -0.01 -0.06 -0.20 -0.04 1.80 1.49 2yqqA18 ARG 25 HG2 -0.04 -0.01 -0.71 -0.04 1.67 0.87 2yqqA18 ARG 25 HG3 -0.09 -0.02 -0.49 -0.04 1.67 1.02 2yqqA18 ARG 25 HD2 -0.02 0.11 -0.30 -0.04 3.22 2.97 2yqqA18 ARG 25 HD3 -0.04 -0.02 -0.24 -0.04 3.22 2.89 2yqqA18 CYS 26 H 0.05 0.36 0.20 -0.55 8.50 8.56 2yqqA18 CYS 26 HA -0.29 0.20 0.51 -0.75 4.58 4.25 2yqqA18 CYS 26 HB2 -0.12 0.15 0.10 -0.04 2.97 3.06 2yqqA18 CYS 26 HB3 0.01 -0.30 0.23 -0.04 2.97 2.87 2yqqA18 PRO 27 HA -0.00 0.13 0.34 -0.51 4.44 4.40 2yqqA18 PRO 27 HB2 -0.00 0.05 0.12 -0.04 2.28 2.41 2yqqA18 PRO 27 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2yqqA18 PRO 27 HG2 -0.02 0.03 -0.01 -0.04 2.03 1.99 2yqqA18 PRO 27 HG3 -0.07 0.04 0.07 -0.04 2.03 2.04 2yqqA18 PRO 27 HD2 -0.35 0.02 0.21 -0.04 3.68 3.52 2yqqA18 PRO 27 HD3 -0.16 0.30 0.28 -0.04 3.65 4.02 2yqqA18 ALA 28 H 0.03 -0.21 -1.06 -0.55 8.40 6.62 2yqqA18 ALA 28 HA 0.05 0.27 0.90 -0.75 4.34 4.81 2yqqA18 ALA 28 HB3 0.11 0.01 -0.04 -0.04 1.41 1.46 2yqqA18 CYS 29 H 0.12 -0.05 0.02 -0.55 8.50 8.04 2yqqA18 CYS 29 HA 0.06 0.28 0.68 -0.75 4.58 4.84 2yqqA18 CYS 29 HB2 0.10 0.19 -0.11 -0.04 2.97 3.11 2yqqA18 CYS 29 HB3 0.13 -0.03 -0.26 -0.04 2.97 2.76 2yqqA18 ARG 30 H 0.04 -0.05 -0.06 -0.55 8.46 7.84 2yqqA18 ARG 30 HA 0.01 0.14 0.28 -0.75 4.34 4.01 2yqqA18 ARG 30 HB2 0.02 0.31 0.23 -0.04 1.90 2.41 2yqqA18 ARG 30 HB3 0.00 -0.08 0.09 -0.04 1.80 1.77 2yqqA18 ARG 30 HG2 0.01 -0.06 -0.14 -0.04 1.67 1.44 2yqqA18 ARG 30 HG3 0.01 0.03 -0.22 -0.04 1.67 1.45 2yqqA18 ARG 30 HD2 0.03 -0.08 -1.02 -0.04 3.22 2.11 2yqqA18 ARG 30 HD3 0.02 0.27 -0.51 -0.04 3.22 2.96 2yqqA18 VAL 31 H -0.00 -0.12 0.09 -0.55 8.24 7.65 2yqqA18 VAL 31 HA -0.00 0.32 0.80 -0.75 4.13 4.50 2yqqA18 VAL 31 HB -0.05 0.06 -0.01 -0.04 2.12 2.07 2yqqA18 VAL 31 HG13 0.04 0.02 -0.25 -0.04 0.97 0.73 2yqqA18 VAL 31 HG23 -0.30 -0.05 -0.08 -0.04 0.95 0.48 2yqqA18 PRO 32 HA -0.05 0.18 0.40 -0.51 4.44 4.47 2yqqA18 PRO 32 HB2 -0.01 -0.15 -0.47 -0.04 2.28 1.61 2yqqA18 PRO 32 HB3 -0.03 0.13 -0.16 -0.04 2.02 1.92 2yqqA18 PRO 32 HG2 0.01 -0.23 0.14 -0.04 2.03 1.91 2yqqA18 PRO 32 HG3 -0.00 0.11 -0.03 -0.04 2.03 2.07 2yqqA18 PRO 32 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 2yqqA18 PRO 32 HD3 -0.00 0.25 0.16 -0.04 3.65 4.02 2yqqA18 TYR 33 H -0.14 0.67 0.28 -0.55 8.29 8.56 2yqqA18 TYR 33 HA 0.02 -0.11 0.68 -0.75 4.56 4.39 2yqqA18 TYR 33 HB2 0.07 -0.08 -0.14 -0.04 3.06 2.86 2yqqA18 TYR 33 HB3 -0.03 0.05 -0.44 -0.04 2.98 2.52 2yqqA18 TYR 33 HD2 -0.03 -0.05 -0.68 -0.04 7.15 6.35 2yqqA18 TYR 33 HE2 -0.10 0.06 -0.48 -0.04 6.85 6.29 2yqqA18 CYS 34 H 0.15 0.04 0.12 -0.55 8.50 8.26 2yqqA18 CYS 34 HA -0.04 -0.15 0.63 -0.75 4.58 4.28 2yqqA18 CYS 34 HB2 0.08 0.08 0.05 -0.04 2.97 3.13 2yqqA18 CYS 34 HB3 0.03 0.14 0.03 -0.04 2.97 3.13 2yqqA18 SER 35 H 0.25 -0.01 0.09 -0.55 8.46 8.24 2yqqA18 SER 35 HA 0.36 0.35 0.89 -0.75 4.49 5.34 2yqqA18 SER 35 HB2 0.13 -0.03 0.08 -0.04 3.95 4.09 2yqqA18 SER 35 HB3 0.13 -0.12 0.12 -0.04 3.93 4.02 2yqqA18 VAL 36 H 0.13 0.24 0.11 -0.55 8.24 8.17 2yqqA18 VAL 36 HA -0.06 0.14 0.30 -0.75 4.13 3.76 2yqqA18 VAL 36 HB 0.04 0.07 0.12 -0.04 2.12 2.31 2yqqA18 VAL 36 HG13 0.03 0.00 -0.05 -0.04 0.97 0.91 2yqqA18 VAL 36 HG23 0.08 0.02 -0.02 -0.04 0.95 1.00 2yqqA18 VAL 37 H 0.06 0.09 -0.21 -0.55 8.24 7.64 2yqqA18 VAL 37 HA 0.01 0.12 0.34 -0.75 4.13 3.84 2yqqA18 VAL 37 HB 0.06 -0.14 0.09 -0.04 2.12 2.08 2yqqA18 VAL 37 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 2yqqA18 VAL 37 HG23 0.03 0.02 0.05 -0.04 0.95 1.01 2yqqA18 CYS 38 H 0.09 0.07 -0.13 -0.55 8.50 7.99 2yqqA18 CYS 38 HA 0.06 0.08 0.33 -0.75 4.58 4.30 2yqqA18 CYS 38 HB2 0.17 -0.00 0.10 -0.04 2.97 3.21 2yqqA18 CYS 38 HB3 0.13 0.04 0.02 -0.04 2.97 3.11 2yqqA18 PHE 39 H 0.07 0.22 -0.71 -0.55 8.34 7.38 2yqqA18 PHE 39 HA -0.10 0.04 0.46 -0.75 4.62 4.26 2yqqA18 PHE 39 HB2 -0.94 -0.04 -0.08 -0.04 3.15 2.06 2yqqA18 PHE 39 HB3 -0.46 0.11 0.11 -0.04 3.06 2.79 2yqqA18 PHE 39 HD2 -0.16 -0.03 -0.01 -0.04 7.28 7.04 2yqqA18 PHE 39 HE2 0.06 -0.00 -0.02 -0.04 7.38 7.37 2yqqA18 PHE 39 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 2yqqA18 ARG 40 H -0.07 0.61 0.03 -0.55 8.46 8.48 2yqqA18 ARG 40 HA -0.39 0.03 0.43 -0.75 4.34 3.65 2yqqA18 ARG 40 HB2 -0.06 0.10 0.27 -0.04 1.90 2.16 2yqqA18 ARG 40 HB3 -0.11 -0.01 0.01 -0.04 1.80 1.65 2yqqA18 ARG 40 HG2 -0.13 -0.01 -0.03 -0.04 1.67 1.46 2yqqA18 ARG 40 HG3 -0.05 0.04 -0.26 -0.04 1.67 1.36 2yqqA18 ARG 40 HD2 -0.03 -0.06 -0.08 -0.04 3.22 3.02 2yqqA18 ARG 40 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.12 2yqqA18 LYS 41 H -0.05 0.32 -0.00 -0.55 8.42 8.14 2yqqA18 LYS 41 HA -0.05 0.04 0.33 -0.75 4.32 3.88 2yqqA18 LYS 41 HB2 0.02 0.06 0.02 -0.04 1.87 1.93 2yqqA18 LYS 41 HB3 -0.00 0.03 0.03 -0.04 1.79 1.81 2yqqA18 LYS 41 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 2yqqA18 LYS 41 HG3 -0.02 -0.04 0.07 -0.04 1.46 1.43 2yqqA18 LYS 41 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 2yqqA18 LYS 41 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 2yqqA18 LYS 41 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2yqqA18 LYS 41 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2yqqA18 HIS 42 H 0.05 0.18 -0.63 -0.55 8.41 7.46 2yqqA18 HIS 42 HA -0.02 0.08 0.40 -0.75 4.63 4.34 2yqqA18 HIS 42 HB2 0.05 -0.00 0.01 -0.04 3.26 3.28 2yqqA18 HIS 42 HB3 0.04 0.07 0.12 -0.04 3.20 3.39 2yqqA18 HIS 42 HD2 0.06 0.05 -0.08 -0.04 6.97 6.96 2yqqA18 HIS 42 HE1 0.24 -0.10 -0.09 -0.04 7.75 7.76 2yqqA18 LYS 43 H -0.25 0.65 -0.03 -0.55 8.42 8.24 2yqqA18 LYS 43 HA -0.32 -0.06 0.38 -0.75 4.32 3.57 2yqqA18 LYS 43 HB2 -0.96 0.03 0.18 -0.04 1.87 1.09 2yqqA18 LYS 43 HB3 -0.36 0.14 0.20 -0.04 1.79 1.72 2yqqA18 LYS 43 HG2 -0.25 -0.04 -0.02 -0.04 1.46 1.11 2yqqA18 LYS 43 HG3 -0.18 0.03 -0.14 -0.04 1.46 1.12 2yqqA18 LYS 43 HD2 -0.13 -0.04 0.07 -0.04 1.69 1.55 2yqqA18 LYS 43 HD3 -0.16 -0.04 0.00 -0.04 1.68 1.44 2yqqA18 LYS 43 HE2 0.07 -0.03 -0.00 -0.04 2.99 2.99 2yqqA18 LYS 43 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 2yqqA18 GLU 44 H -0.18 0.35 -0.40 -0.55 8.60 7.83 2yqqA18 GLU 44 HA -0.11 -0.01 0.36 -0.75 4.29 3.78 2yqqA18 GLU 44 HB2 -0.07 -0.07 0.08 -0.04 2.09 1.99 2yqqA18 GLU 44 HB3 -0.10 0.00 0.09 -0.04 1.99 1.94 2yqqA18 GLU 44 HG2 -0.08 0.27 0.06 -0.04 2.34 2.55 2yqqA18 GLU 44 HG3 -0.07 -0.02 -0.40 -0.04 2.34 1.81 2yqqA18 GLN 45 H -0.19 0.46 -0.36 -0.55 8.47 7.83 2yqqA18 GLN 45 HA -0.09 0.16 0.85 -0.75 4.36 4.52 2yqqA18 GLN 45 HB2 -0.08 0.03 0.10 -0.04 2.15 2.16 2yqqA18 GLN 45 HB3 -0.05 -0.06 0.21 -0.04 2.02 2.07 2yqqA18 GLN 45 HG2 -0.05 0.08 -0.04 -0.04 2.40 2.35 2yqqA18 GLN 45 HG3 -0.05 -0.03 -0.12 -0.04 2.39 2.15 2yqqA18 GLN 45 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 2yqqA18 GLN 45 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.62 2yqqA18 CYS 46 H -0.28 0.47 -0.26 -0.55 8.50 7.88 2yqqA18 CYS 46 HA -0.55 -0.05 0.39 -0.75 4.58 3.62 2yqqA18 CYS 46 HB2 -0.64 -0.09 -0.09 -0.04 2.97 2.10 2yqqA18 CYS 46 HB3 -0.17 0.19 0.23 -0.04 2.97 3.19 2yqqA18 ASN 47 H -0.00 0.24 0.20 -0.55 8.53 8.42 2yqqA18 ASN 47 HA 0.00 0.24 0.93 -0.75 4.76 5.18 2yqqA18 ASN 47 HB2 -0.01 0.15 -0.02 -0.04 2.88 2.96 2yqqA18 ASN 47 HB3 0.02 -0.02 0.17 -0.04 2.79 2.92 2yqqA18 ASN 47 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 2yqqA18 ASN 47 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 2yqqA18 PRO 48 HA 0.06 0.09 0.28 -0.51 4.44 4.36 2yqqA18 PRO 48 HB2 0.04 0.08 0.01 -0.04 2.28 2.37 2yqqA18 PRO 48 HB3 0.06 -0.03 -0.25 -0.04 2.02 1.75 2yqqA18 PRO 48 HG2 0.03 0.03 -0.07 -0.04 2.03 1.98 2yqqA18 PRO 48 HG3 0.04 0.03 -0.03 -0.04 2.03 2.02 2yqqA18 PRO 48 HD2 0.02 0.11 0.19 -0.04 3.68 3.95 2yqqA18 PRO 48 HD3 0.04 0.19 -0.09 -0.04 3.65 3.75 2yqqA18 GLU 49 H 0.03 -0.07 -0.96 -0.55 8.60 7.05 2yqqA18 GLU 49 HA 0.02 0.14 0.60 -0.75 4.29 4.30 2yqqA18 GLU 49 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 2yqqA18 GLU 49 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 2yqqA18 GLU 49 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 2yqqA18 GLU 49 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 2yqqA18 THR 50 H 0.02 0.09 -0.04 -0.55 8.28 7.80 2yqqA18 THR 50 HA 0.02 0.22 0.91 -0.75 4.39 4.79 2yqqA18 THR 50 HB 0.02 -0.03 0.20 -0.04 4.32 4.47 2yqqA18 THR 50 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.13 2yqqA18 SER 51 H 0.03 0.36 -0.10 -0.55 8.46 8.21 2yqqA18 SER 51 HA 0.04 -0.05 0.52 -0.75 4.49 4.25 2yqqA18 SER 51 HB2 0.08 0.12 0.07 -0.04 3.95 4.18 2yqqA18 SER 51 HB3 0.08 0.10 -0.08 -0.04 3.93 3.99 2yqqA18 GLY 52 H 0.03 0.04 0.06 -0.55 8.43 8.02 2yqqA18 GLY 52 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 2yqqA18 GLY 52 HA3 0.02 0.15 0.33 -0.51 4.01 4.01 2yqqA18 PRO 53 HA 0.01 0.03 0.43 -0.51 4.44 4.40 2yqqA18 PRO 53 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2yqqA18 PRO 53 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 2yqqA18 PRO 53 HG2 0.00 0.05 0.16 -0.04 2.03 2.20 2yqqA18 PRO 53 HG3 0.00 0.00 0.09 -0.04 2.03 2.09 2yqqA18 PRO 53 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 2yqqA18 PRO 53 HD3 0.01 0.07 0.18 -0.04 3.65 3.86 2yqqA18 SER 54 H 0.01 0.19 0.20 -0.55 8.46 8.31 2yqqA18 SER 54 HA 0.01 0.12 0.93 -0.75 4.49 4.79 2yqqA18 SER 54 HB2 0.01 0.00 0.17 -0.04 3.95 4.10 2yqqA18 SER 54 HB3 0.01 -0.08 -0.02 -0.04 3.93 3.81 2yqqA18 SER 55 H 0.00 0.16 0.13 -0.55 8.46 8.21 2yqqA18 SER 55 HA 0.00 0.13 0.66 -0.75 4.49 4.53 2yqqA18 SER 55 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2yqqA18 SER 55 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 2yqqA18 GLY 56 H 0.00 -0.02 -0.01 -0.55 8.43 7.85 2yqqA18 GLY 56 HA2 0.01 0.06 0.14 -0.51 4.01 3.71 2yqqA18 GLY 56 HA3 0.01 0.22 0.41 -0.51 4.01 4.13