============================================================================= 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 3.512 5.539 -7.565 -99.200 -91.000 TYR 33 0.840 1.906 0.753 -4.892 -99.200 -91.000 PHE 39 1.000 -1.345 -3.565 -5.826 -99.200 -91.000 HIS 42 0.900 -2.006 -5.068 -0.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqqA19 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2yqqA19 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.61 2yqqA19 SER 2 H -0.00 0.12 0.09 -0.55 8.46 8.12 2yqqA19 SER 2 HA -0.00 0.19 0.97 -0.75 4.49 4.89 2yqqA19 SER 2 HB2 -0.00 0.06 0.00 -0.04 3.95 3.97 2yqqA19 SER 2 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.88 2yqqA19 SER 3 H -0.00 0.20 0.15 -0.55 8.46 8.26 2yqqA19 SER 3 HA -0.00 0.17 0.89 -0.75 4.49 4.80 2yqqA19 SER 3 HB2 -0.00 0.04 -0.10 -0.04 3.95 3.85 2yqqA19 SER 3 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 2yqqA19 GLY 4 H -0.00 0.10 0.09 -0.55 8.43 8.07 2yqqA19 GLY 4 HA2 -0.00 0.21 0.86 -0.51 4.01 4.56 2yqqA19 GLY 4 HA3 -0.00 0.00 0.35 -0.51 4.01 3.85 2yqqA19 SER 5 H -0.00 0.15 0.17 -0.55 8.46 8.23 2yqqA19 SER 5 HA -0.00 0.19 0.87 -0.75 4.49 4.80 2yqqA19 SER 5 HB2 -0.00 -0.02 0.00 -0.04 3.95 3.90 2yqqA19 SER 5 HB3 -0.00 0.07 0.04 -0.04 3.93 4.00 2yqqA19 SER 6 H -0.00 0.13 0.11 -0.55 8.46 8.16 2yqqA19 SER 6 HA -0.00 0.03 0.53 -0.75 4.49 4.30 2yqqA19 SER 6 HB2 -0.00 0.06 0.07 -0.04 3.95 4.04 2yqqA19 SER 6 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 2yqqA19 GLY 7 H -0.00 0.06 0.17 -0.55 8.43 8.11 2yqqA19 GLY 7 HA2 -0.00 0.09 0.43 -0.51 4.01 4.02 2yqqA19 GLY 7 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 2yqqA19 LEU 8 H -0.00 0.21 0.17 -0.55 8.37 8.20 2yqqA19 LEU 8 HA -0.00 0.12 0.76 -0.75 4.35 4.47 2yqqA19 LEU 8 HB2 -0.00 -0.01 -0.01 -0.04 1.64 1.57 2yqqA19 LEU 8 HB3 -0.00 0.03 -0.11 -0.04 1.64 1.52 2yqqA19 LEU 8 HG -0.00 0.15 -0.45 -0.04 1.64 1.30 2yqqA19 LEU 8 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.82 2yqqA19 LEU 8 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 2yqqA19 LYS 9 H -0.00 0.15 0.08 -0.55 8.42 8.09 2yqqA19 LYS 9 HA -0.00 0.07 0.51 -0.75 4.32 4.15 2yqqA19 LYS 9 HB2 -0.00 -0.01 0.18 -0.04 1.87 1.99 2yqqA19 LYS 9 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 2yqqA19 LYS 9 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.43 2yqqA19 LYS 9 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 2yqqA19 LYS 9 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2yqqA19 LYS 9 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2yqqA19 LYS 9 HE2 -0.00 -0.02 0.05 -0.04 2.99 2.97 2yqqA19 LYS 9 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2yqqA19 CYS 10 H -0.00 0.24 0.23 -0.55 8.50 8.41 2yqqA19 CYS 10 HA -0.00 0.09 0.92 -0.75 4.58 4.83 2yqqA19 CYS 10 HB2 -0.00 -0.00 0.17 -0.04 2.97 3.09 2yqqA19 CYS 10 HB3 -0.00 0.12 0.01 -0.04 2.97 3.06 2yqqA19 SER 11 H -0.01 0.10 0.05 -0.55 8.46 8.06 2yqqA19 SER 11 HA -0.01 0.04 0.28 -0.75 4.49 4.04 2yqqA19 SER 11 HB2 -0.01 -0.09 0.04 -0.04 3.95 3.85 2yqqA19 SER 11 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 2yqqA19 THR 12 H -0.02 0.05 0.11 -0.55 8.28 7.87 2yqqA19 THR 12 HA -0.01 0.14 0.48 -0.75 4.39 4.25 2yqqA19 THR 12 HB -0.01 0.06 0.02 -0.04 4.32 4.34 2yqqA19 THR 12 HG23 -0.02 0.01 0.05 -0.04 1.22 1.22 2yqqA19 VAL 13 H -0.02 0.12 0.04 -0.55 8.24 7.83 2yqqA19 VAL 13 HA -0.01 0.07 0.33 -0.75 4.13 3.77 2yqqA19 VAL 13 HB -0.00 0.26 -0.02 -0.04 2.12 2.32 2yqqA19 VAL 13 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.72 2yqqA19 VAL 13 HG23 0.00 0.04 -0.02 -0.04 0.95 0.93 2yqqA19 VAL 14 H -0.00 0.19 0.05 -0.55 8.24 7.93 2yqqA19 VAL 14 HA -0.01 0.22 0.80 -0.75 4.13 4.38 2yqqA19 VAL 14 HB -0.00 -0.12 -0.28 -0.04 2.12 1.68 2yqqA19 VAL 14 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.63 2yqqA19 VAL 14 HG23 0.00 0.04 -0.10 -0.04 0.95 0.85 2yqqA19 CYS 15 H 0.00 0.53 0.18 -0.55 8.50 8.67 2yqqA19 CYS 15 HA 0.03 0.35 0.31 -0.75 4.58 4.51 2yqqA19 CYS 15 HB2 0.03 0.24 0.14 -0.04 2.97 3.34 2yqqA19 CYS 15 HB3 0.03 -0.36 0.26 -0.04 2.97 2.86 2yqqA19 VAL 16 H 0.03 0.42 0.28 -0.55 8.24 8.43 2yqqA19 VAL 16 HA 0.02 0.18 0.54 -0.75 4.13 4.11 2yqqA19 VAL 16 HB 0.03 0.04 0.22 -0.04 2.12 2.37 2yqqA19 VAL 16 HG13 0.01 0.04 0.09 -0.04 0.97 1.07 2yqqA19 VAL 16 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.88 2yqqA19 ILE 17 H 0.04 -0.24 -0.87 -0.55 8.25 6.63 2yqqA19 ILE 17 HA 0.04 0.32 0.92 -0.75 4.18 4.70 2yqqA19 ILE 17 HB 0.06 -0.22 0.09 -0.04 1.89 1.78 2yqqA19 ILE 17 HG12 0.07 -0.13 -0.27 -0.04 1.49 1.12 2yqqA19 ILE 17 HG13 0.08 0.09 -0.04 -0.04 1.21 1.30 2yqqA19 ILE 17 HG23 0.04 0.02 -0.01 -0.04 0.93 0.94 2yqqA19 ILE 17 HD13 0.06 0.05 -0.12 -0.04 0.88 0.83 2yqqA19 CYS 18 H 0.04 -0.13 0.09 -0.55 8.50 7.95 2yqqA19 CYS 18 HA 0.02 0.31 0.85 -0.75 4.58 5.02 2yqqA19 CYS 18 HB2 0.03 0.09 0.06 -0.04 2.97 3.11 2yqqA19 CYS 18 HB3 0.04 -0.02 -0.02 -0.04 2.97 2.93 2yqqA19 LEU 19 H 0.03 -0.08 0.02 -0.55 8.37 7.79 2yqqA19 LEU 19 HA 0.01 0.21 0.24 -0.75 4.35 4.06 2yqqA19 LEU 19 HB2 0.01 0.25 0.08 -0.04 1.64 1.94 2yqqA19 LEU 19 HB3 0.01 -0.05 0.14 -0.04 1.64 1.70 2yqqA19 LEU 19 HG 0.01 0.09 -0.10 -0.04 1.64 1.61 2yqqA19 LEU 19 HD13 0.02 0.00 -0.56 -0.04 0.93 0.34 2yqqA19 LEU 19 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2yqqA19 GLU 20 H 0.02 -0.06 0.08 -0.55 8.60 8.09 2yqqA19 GLU 20 HA 0.00 0.29 0.84 -0.75 4.29 4.67 2yqqA19 GLU 20 HB2 0.02 -0.14 -0.09 -0.04 2.09 1.84 2yqqA19 GLU 20 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 2yqqA19 GLU 20 HG2 0.01 0.20 -0.79 -0.04 2.34 1.73 2yqqA19 GLU 20 HG3 0.02 -0.06 -0.15 -0.04 2.34 2.10 2yqqA19 LYS 21 H -0.01 0.16 0.10 -0.55 8.42 8.12 2yqqA19 LYS 21 HA -0.04 0.12 0.38 -0.75 4.32 4.02 2yqqA19 LYS 21 HB2 -0.03 0.02 0.12 -0.04 1.87 1.94 2yqqA19 LYS 21 HB3 -0.03 -0.05 0.16 -0.04 1.79 1.82 2yqqA19 LYS 21 HG2 -0.08 0.00 -0.33 -0.04 1.46 1.01 2yqqA19 LYS 21 HG3 -0.06 0.06 -0.06 -0.04 1.46 1.36 2yqqA19 LYS 21 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 2yqqA19 LYS 21 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 2yqqA19 LYS 21 HE2 -0.08 0.05 -0.06 -0.04 2.99 2.85 2yqqA19 LYS 21 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 2yqqA19 PRO 22 HA -0.08 -0.14 0.24 -0.51 4.44 3.95 2yqqA19 PRO 22 HB2 -0.12 0.14 -0.06 -0.04 2.28 2.19 2yqqA19 PRO 22 HB3 -0.05 -0.17 -0.08 -0.04 2.02 1.67 2yqqA19 PRO 22 HG2 -0.07 0.05 0.13 -0.04 2.03 2.10 2yqqA19 PRO 22 HG3 -0.04 0.17 0.08 -0.04 2.03 2.19 2yqqA19 PRO 22 HD2 -0.05 0.06 0.24 -0.04 3.68 3.89 2yqqA19 PRO 22 HD3 -0.03 0.07 0.34 -0.04 3.65 3.99 2yqqA19 LYS 23 H -0.20 0.07 0.27 -0.55 8.42 8.00 2yqqA19 LYS 23 HA -0.38 0.10 0.58 -0.75 4.32 3.87 2yqqA19 LYS 23 HB2 -0.39 0.17 0.30 -0.04 1.87 1.90 2yqqA19 LYS 23 HB3 -1.17 -0.02 0.09 -0.04 1.79 0.64 2yqqA19 LYS 23 HG2 -0.23 0.00 0.04 -0.04 1.46 1.23 2yqqA19 LYS 23 HG3 -0.14 0.04 0.09 -0.04 1.46 1.40 2yqqA19 LYS 23 HD2 -0.04 -0.00 0.04 -0.04 1.69 1.65 2yqqA19 LYS 23 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.60 2yqqA19 LYS 23 HE2 0.03 -0.07 0.01 -0.04 2.99 2.92 2yqqA19 LYS 23 HE3 0.16 0.33 0.04 -0.04 2.99 3.47 2yqqA19 TYR 24 H -0.46 0.33 0.22 -0.55 8.29 7.83 2yqqA19 TYR 24 HA -0.23 0.19 0.80 -0.75 4.56 4.56 2yqqA19 TYR 24 HB2 -0.88 -0.00 -0.05 -0.04 3.06 2.08 2yqqA19 TYR 24 HB3 -0.20 -0.01 0.13 -0.04 2.98 2.86 2yqqA19 TYR 24 HD2 -0.22 0.12 0.04 -0.04 7.15 7.06 2yqqA19 TYR 24 HE2 -0.02 -0.00 0.04 -0.04 6.85 6.82 2yqqA19 ARG 25 H -0.03 0.19 0.13 -0.55 8.46 8.20 2yqqA19 ARG 25 HA -0.00 0.36 0.93 -0.75 4.34 4.87 2yqqA19 ARG 25 HB2 -0.01 -0.01 -0.10 -0.04 1.90 1.74 2yqqA19 ARG 25 HB3 0.02 -0.05 -0.17 -0.04 1.80 1.56 2yqqA19 ARG 25 HG2 -0.02 -0.01 -0.57 -0.04 1.67 1.03 2yqqA19 ARG 25 HG3 -0.07 -0.03 -0.46 -0.04 1.67 1.06 2yqqA19 ARG 25 HD2 -0.00 0.11 -0.24 -0.04 3.22 3.04 2yqqA19 ARG 25 HD3 -0.02 -0.00 -0.21 -0.04 3.22 2.95 2yqqA19 CYS 26 H 0.13 0.24 0.20 -0.55 8.50 8.51 2yqqA19 CYS 26 HA 0.04 0.21 0.55 -0.75 4.58 4.63 2yqqA19 CYS 26 HB2 0.21 0.15 0.14 -0.04 2.97 3.43 2yqqA19 CYS 26 HB3 0.14 -0.33 0.26 -0.04 2.97 3.00 2yqqA19 PRO 27 HA 0.03 0.14 0.35 -0.51 4.44 4.45 2yqqA19 PRO 27 HB2 0.02 0.05 0.13 -0.04 2.28 2.44 2yqqA19 PRO 27 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2yqqA19 PRO 27 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 2yqqA19 PRO 27 HG3 -0.03 0.05 0.08 -0.04 2.03 2.08 2yqqA19 PRO 27 HD2 -0.03 0.02 0.22 -0.04 3.68 3.85 2yqqA19 PRO 27 HD3 -0.06 0.27 0.27 -0.04 3.65 4.10 2yqqA19 ALA 28 H 0.11 -0.22 -1.08 -0.55 8.40 6.66 2yqqA19 ALA 28 HA 0.06 0.29 0.91 -0.75 4.34 4.85 2yqqA19 ALA 28 HB3 0.11 0.01 -0.02 -0.04 1.41 1.47 2yqqA19 CYS 29 H 0.15 -0.01 0.04 -0.55 8.50 8.14 2yqqA19 CYS 29 HA 0.07 0.26 0.60 -0.75 4.58 4.75 2yqqA19 CYS 29 HB2 0.10 0.10 -0.06 -0.04 2.97 3.07 2yqqA19 CYS 29 HB3 0.13 0.02 -0.15 -0.04 2.97 2.92 2yqqA19 ARG 30 H 0.09 -0.12 -0.11 -0.55 8.46 7.77 2yqqA19 ARG 30 HA 0.05 0.15 0.31 -0.75 4.34 4.09 2yqqA19 ARG 30 HB2 0.03 0.28 0.25 -0.04 1.90 2.42 2yqqA19 ARG 30 HB3 0.02 -0.08 0.09 -0.04 1.80 1.79 2yqqA19 ARG 30 HG2 0.04 -0.01 -0.70 -0.04 1.67 0.96 2yqqA19 ARG 30 HG3 0.03 0.00 -0.18 -0.04 1.67 1.47 2yqqA19 ARG 30 HD2 0.02 -0.07 -0.10 -0.04 3.22 3.03 2yqqA19 ARG 30 HD3 0.04 0.20 -0.10 -0.04 3.22 3.32 2yqqA19 VAL 31 H 0.05 -0.12 0.10 -0.55 8.24 7.72 2yqqA19 VAL 31 HA 0.00 0.31 0.76 -0.75 4.13 4.45 2yqqA19 VAL 31 HB -0.09 0.08 -0.02 -0.04 2.12 2.05 2yqqA19 VAL 31 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.73 2yqqA19 VAL 31 HG23 -0.35 -0.05 -0.03 -0.04 0.95 0.48 2yqqA19 PRO 32 HA -0.03 0.17 0.41 -0.51 4.44 4.48 2yqqA19 PRO 32 HB2 -0.00 -0.14 -0.39 -0.04 2.28 1.70 2yqqA19 PRO 32 HB3 -0.02 0.16 -0.13 -0.04 2.02 1.98 2yqqA19 PRO 32 HG2 0.01 -0.20 0.10 -0.04 2.03 1.90 2yqqA19 PRO 32 HG3 0.00 0.13 -0.12 -0.04 2.03 2.00 2yqqA19 PRO 32 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 2yqqA19 PRO 32 HD3 0.00 0.27 0.15 -0.04 3.65 4.03 2yqqA19 TYR 33 H -0.12 0.70 0.33 -0.55 8.29 8.65 2yqqA19 TYR 33 HA 0.04 -0.07 0.78 -0.75 4.56 4.55 2yqqA19 TYR 33 HB2 0.12 -0.09 -0.10 -0.04 3.06 2.95 2yqqA19 TYR 33 HB3 0.06 0.05 -0.35 -0.04 2.98 2.70 2yqqA19 TYR 33 HD2 0.05 -0.04 -0.61 -0.04 7.15 6.51 2yqqA19 TYR 33 HE2 -0.11 0.04 -0.42 -0.04 6.85 6.32 2yqqA19 CYS 34 H 0.17 0.05 0.12 -0.55 8.50 8.30 2yqqA19 CYS 34 HA -0.01 -0.15 0.66 -0.75 4.58 4.33 2yqqA19 CYS 34 HB2 0.08 0.08 0.04 -0.04 2.97 3.14 2yqqA19 CYS 34 HB3 0.04 0.13 0.02 -0.04 2.97 3.12 2yqqA19 SER 35 H 0.25 -0.02 0.09 -0.55 8.46 8.24 2yqqA19 SER 35 HA 0.32 0.36 0.89 -0.75 4.49 5.31 2yqqA19 SER 35 HB2 0.13 -0.07 0.06 -0.04 3.95 4.03 2yqqA19 SER 35 HB3 0.11 -0.09 0.18 -0.04 3.93 4.09 2yqqA19 VAL 36 H 0.09 0.23 0.13 -0.55 8.24 8.15 2yqqA19 VAL 36 HA -0.08 0.15 0.37 -0.75 4.13 3.82 2yqqA19 VAL 36 HB 0.05 0.07 0.01 -0.04 2.12 2.21 2yqqA19 VAL 36 HG13 -0.02 0.03 0.04 -0.04 0.97 0.98 2yqqA19 VAL 36 HG23 0.03 -0.00 0.05 -0.04 0.95 0.98 2yqqA19 VAL 37 H 0.06 0.11 -0.07 -0.55 8.24 7.79 2yqqA19 VAL 37 HA 0.03 0.12 0.33 -0.75 4.13 3.85 2yqqA19 VAL 37 HB 0.06 -0.11 0.05 -0.04 2.12 2.07 2yqqA19 VAL 37 HG13 0.03 0.04 -0.11 -0.04 0.97 0.88 2yqqA19 VAL 37 HG23 0.04 0.03 0.06 -0.04 0.95 1.03 2yqqA19 CYS 38 H 0.10 0.04 -0.33 -0.55 8.50 7.76 2yqqA19 CYS 38 HA 0.06 0.11 0.38 -0.75 4.58 4.37 2yqqA19 CYS 38 HB2 0.18 -0.01 0.10 -0.04 2.97 3.19 2yqqA19 CYS 38 HB3 0.13 0.04 -0.01 -0.04 2.97 3.09 2yqqA19 PHE 39 H 0.09 0.26 -0.28 -0.55 8.34 7.85 2yqqA19 PHE 39 HA -0.06 0.01 0.39 -0.75 4.62 4.21 2yqqA19 PHE 39 HB2 -1.02 -0.00 -0.01 -0.04 3.15 2.07 2yqqA19 PHE 39 HB3 -0.40 0.06 0.16 -0.04 3.06 2.84 2yqqA19 PHE 39 HD2 -0.13 -0.01 -0.06 -0.04 7.28 7.04 2yqqA19 PHE 39 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.36 2yqqA19 PHE 39 HZ 0.00 0.04 0.00 -0.04 7.32 7.32 2yqqA19 ARG 40 H -0.01 0.61 -0.24 -0.55 8.46 8.27 2yqqA19 ARG 40 HA -0.26 0.02 0.35 -0.75 4.34 3.69 2yqqA19 ARG 40 HB2 -0.03 0.18 0.22 -0.04 1.90 2.22 2yqqA19 ARG 40 HB3 -0.07 -0.00 -0.01 -0.04 1.80 1.68 2yqqA19 ARG 40 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 2yqqA19 ARG 40 HG3 0.01 -0.02 -0.29 -0.04 1.67 1.33 2yqqA19 ARG 40 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 2yqqA19 ARG 40 HD3 0.01 -0.05 -0.08 -0.04 3.22 3.06 2yqqA19 LYS 41 H -0.04 0.32 -0.02 -0.55 8.42 8.13 2yqqA19 LYS 41 HA -0.06 0.03 0.32 -0.75 4.32 3.86 2yqqA19 LYS 41 HB2 0.01 0.06 0.07 -0.04 1.87 1.96 2yqqA19 LYS 41 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 2yqqA19 LYS 41 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.45 2yqqA19 LYS 41 HG3 -0.01 0.04 0.10 -0.04 1.46 1.55 2yqqA19 LYS 41 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 2yqqA19 LYS 41 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 2yqqA19 LYS 41 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2yqqA19 LYS 41 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2yqqA19 HIS 42 H -0.01 0.20 -0.62 -0.55 8.41 7.43 2yqqA19 HIS 42 HA -0.07 0.07 0.40 -0.75 4.63 4.27 2yqqA19 HIS 42 HB2 -0.01 -0.01 0.02 -0.04 3.26 3.22 2yqqA19 HIS 42 HB3 -0.12 0.06 0.16 -0.04 3.20 3.26 2yqqA19 HIS 42 HD2 0.01 0.06 -0.10 -0.04 6.97 6.89 2yqqA19 HIS 42 HE1 0.17 -0.11 -0.04 -0.04 7.75 7.73 2yqqA19 LYS 43 H -0.55 0.74 0.15 -0.55 8.42 8.21 2yqqA19 LYS 43 HA -0.65 -0.07 0.38 -0.75 4.32 3.21 2yqqA19 LYS 43 HB2 -1.27 -0.01 0.15 -0.04 1.87 0.69 2yqqA19 LYS 43 HB3 -0.48 0.10 0.11 -0.04 1.79 1.48 2yqqA19 LYS 43 HG2 -0.21 0.03 -0.12 -0.04 1.46 1.12 2yqqA19 LYS 43 HG3 -0.22 -0.02 0.08 -0.04 1.46 1.25 2yqqA19 LYS 43 HD2 0.09 -0.05 0.01 -0.04 1.69 1.69 2yqqA19 LYS 43 HD3 -0.20 -0.02 -0.02 -0.04 1.68 1.39 2yqqA19 LYS 43 HE2 -0.04 0.03 -0.03 -0.04 2.99 2.90 2yqqA19 LYS 43 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 2yqqA19 GLU 44 H -0.26 0.41 -0.63 -0.55 8.60 7.57 2yqqA19 GLU 44 HA -0.13 -0.06 0.32 -0.75 4.29 3.66 2yqqA19 GLU 44 HB2 -0.11 0.30 0.12 -0.04 2.09 2.35 2yqqA19 GLU 44 HB3 -0.08 -0.08 0.02 -0.04 1.99 1.80 2yqqA19 GLU 44 HG2 -0.10 -0.09 0.00 -0.04 2.34 2.11 2yqqA19 GLU 44 HG3 -0.13 0.22 -0.01 -0.04 2.34 2.38 2yqqA19 GLN 45 H -0.20 0.66 -0.19 -0.55 8.47 8.19 2yqqA19 GLN 45 HA -0.10 0.17 0.86 -0.75 4.36 4.54 2yqqA19 GLN 45 HB2 -0.05 -0.05 0.16 -0.04 2.15 2.18 2yqqA19 GLN 45 HB3 -0.06 -0.04 -0.06 -0.04 2.02 1.82 2yqqA19 GLN 45 HG2 -0.07 0.09 0.05 -0.04 2.40 2.43 2yqqA19 GLN 45 HG3 -0.06 -0.04 -0.10 -0.04 2.39 2.15 2yqqA19 GLN 45 HE21 -0.02 0.04 0.01 -0.04 6.97 6.95 2yqqA19 GLN 45 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2yqqA19 CYS 46 H -0.32 0.57 -0.19 -0.55 8.50 8.01 2yqqA19 CYS 46 HA -0.28 -0.04 0.33 -0.75 4.58 3.84 2yqqA19 CYS 46 HB2 -1.26 -0.10 -0.12 -0.04 2.97 1.45 2yqqA19 CYS 46 HB3 -0.32 0.16 0.22 -0.04 2.97 2.99 2yqqA19 ASN 47 H -0.00 0.21 0.22 -0.55 8.53 8.41 2yqqA19 ASN 47 HA -0.00 0.22 0.94 -0.75 4.76 5.16 2yqqA19 ASN 47 HB2 -0.02 0.13 0.00 -0.04 2.88 2.95 2yqqA19 ASN 47 HB3 0.01 0.01 0.20 -0.04 2.79 2.97 2yqqA19 ASN 47 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 2yqqA19 ASN 47 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.68 2yqqA19 PRO 48 HA 0.06 0.06 0.28 -0.51 4.44 4.33 2yqqA19 PRO 48 HB2 0.04 0.08 -0.01 -0.04 2.28 2.35 2yqqA19 PRO 48 HB3 0.06 -0.10 -0.19 -0.04 2.02 1.74 2yqqA19 PRO 48 HG2 0.02 0.04 -0.06 -0.04 2.03 1.99 2yqqA19 PRO 48 HG3 0.04 0.02 -0.02 -0.04 2.03 2.03 2yqqA19 PRO 48 HD2 0.01 0.13 0.20 -0.04 3.68 3.99 2yqqA19 PRO 48 HD3 0.03 0.18 -0.07 -0.04 3.65 3.75 2yqqA19 GLU 49 H 0.02 0.01 -0.96 -0.55 8.60 7.12 2yqqA19 GLU 49 HA 0.02 0.16 0.81 -0.75 4.29 4.52 2yqqA19 GLU 49 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2yqqA19 GLU 49 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 2yqqA19 GLU 49 HG2 0.01 0.06 -0.12 -0.04 2.34 2.26 2yqqA19 GLU 49 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.16 2yqqA19 THR 50 H 0.02 0.27 0.07 -0.55 8.28 8.09 2yqqA19 THR 50 HA 0.02 0.17 0.90 -0.75 4.39 4.72 2yqqA19 THR 50 HB 0.03 0.04 -0.12 -0.04 4.32 4.23 2yqqA19 THR 50 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 2yqqA19 SER 51 H 0.01 0.21 0.11 -0.55 8.46 8.25 2yqqA19 SER 51 HA 0.01 0.18 0.92 -0.75 4.49 4.85 2yqqA19 SER 51 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 2yqqA19 SER 51 HB3 0.01 0.02 -0.11 -0.04 3.93 3.81 2yqqA19 GLY 52 H 0.01 0.11 0.12 -0.55 8.43 8.12 2yqqA19 GLY 52 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2yqqA19 GLY 52 HA3 0.01 0.17 0.62 -0.51 4.01 4.30 2yqqA19 PRO 53 HA 0.01 0.02 0.42 -0.51 4.44 4.38 2yqqA19 PRO 53 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2yqqA19 PRO 53 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 2yqqA19 PRO 53 HG2 0.01 0.05 0.18 -0.04 2.03 2.23 2yqqA19 PRO 53 HG3 0.01 0.02 0.11 -0.04 2.03 2.12 2yqqA19 PRO 53 HD2 0.01 0.21 0.29 -0.04 3.68 4.14 2yqqA19 PRO 53 HD3 0.01 0.07 0.19 -0.04 3.65 3.87 2yqqA19 SER 54 H 0.01 0.16 0.15 -0.55 8.46 8.23 2yqqA19 SER 54 HA 0.01 0.08 0.32 -0.75 4.49 4.15 2yqqA19 SER 54 HB2 0.01 -0.05 0.21 -0.04 3.95 4.08 2yqqA19 SER 54 HB3 0.01 0.07 0.08 -0.04 3.93 4.05 2yqqA19 SER 55 H 0.01 0.45 0.20 -0.55 8.46 8.58 2yqqA19 SER 55 HA 0.01 0.15 0.85 -0.75 4.49 4.74 2yqqA19 SER 55 HB2 0.01 0.06 0.17 -0.04 3.95 4.15 2yqqA19 SER 55 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 2yqqA19 GLY 56 H 0.01 0.34 -0.17 -0.55 8.43 8.06 2yqqA19 GLY 56 HA2 0.01 0.04 0.13 -0.51 4.01 3.68 2yqqA19 GLY 56 HA3 0.02 0.19 0.52 -0.51 4.01 4.23