============================================================================= 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 3.670 5.381 -7.490 -99.200 -91.000 TYR 33 0.840 2.091 0.733 -4.963 -99.200 -91.000 PHE 39 1.000 -1.213 -3.513 -5.988 -99.200 -91.000 HIS 42 0.900 -2.032 -5.049 -0.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqqA3 GLY 1 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 2yqqA3 GLY 1 HA3 0.00 -0.01 0.08 -0.51 4.01 3.57 2yqqA3 SER 2 H 0.00 0.08 0.01 -0.55 8.46 8.01 2yqqA3 SER 2 HA 0.00 0.10 0.56 -0.75 4.49 4.40 2yqqA3 SER 2 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 2yqqA3 SER 2 HB3 0.00 0.06 -0.12 -0.04 3.93 3.83 2yqqA3 SER 3 H 0.00 0.29 0.20 -0.55 8.46 8.41 2yqqA3 SER 3 HA 0.00 0.10 0.64 -0.75 4.49 4.47 2yqqA3 SER 3 HB2 0.00 0.07 0.01 -0.04 3.95 3.99 2yqqA3 SER 3 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 2yqqA3 GLY 4 H 0.00 0.18 0.11 -0.55 8.43 8.17 2yqqA3 GLY 4 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 2yqqA3 GLY 4 HA3 0.00 0.11 0.84 -0.51 4.01 4.45 2yqqA3 SER 5 H 0.00 0.18 -0.05 -0.55 8.46 8.05 2yqqA3 SER 5 HA -0.00 0.01 0.33 -0.75 4.49 4.07 2yqqA3 SER 5 HB2 -0.00 0.01 -0.06 -0.04 3.95 3.86 2yqqA3 SER 5 HB3 -0.00 0.04 0.08 -0.04 3.93 4.00 2yqqA3 SER 6 H -0.00 0.06 0.15 -0.55 8.46 8.12 2yqqA3 SER 6 HA -0.00 0.17 0.72 -0.75 4.49 4.63 2yqqA3 SER 6 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 2yqqA3 SER 6 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.95 2yqqA3 GLY 7 H -0.00 0.14 0.03 -0.55 8.43 8.05 2yqqA3 GLY 7 HA2 -0.00 0.20 0.81 -0.51 4.01 4.51 2yqqA3 GLY 7 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.83 2yqqA3 LEU 8 H -0.00 0.15 0.13 -0.55 8.37 8.10 2yqqA3 LEU 8 HA -0.00 0.06 0.33 -0.75 4.35 3.98 2yqqA3 LEU 8 HB2 -0.00 0.01 -0.24 -0.04 1.64 1.37 2yqqA3 LEU 8 HB3 -0.00 0.04 0.24 -0.04 1.64 1.87 2yqqA3 LEU 8 HG 0.00 0.02 0.01 -0.04 1.64 1.63 2yqqA3 LEU 8 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2yqqA3 LEU 8 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 2yqqA3 LYS 9 H -0.00 -0.01 -0.42 -0.55 8.42 7.43 2yqqA3 LYS 9 HA -0.00 0.19 0.88 -0.75 4.32 4.63 2yqqA3 LYS 9 HB2 -0.00 -0.07 0.04 -0.04 1.87 1.80 2yqqA3 LYS 9 HB3 -0.00 0.15 -0.10 -0.04 1.79 1.80 2yqqA3 LYS 9 HG2 -0.00 0.04 -0.07 -0.04 1.46 1.39 2yqqA3 LYS 9 HG3 -0.00 -0.09 -0.08 -0.04 1.46 1.25 2yqqA3 LYS 9 HD2 -0.00 -0.00 -0.18 -0.04 1.69 1.46 2yqqA3 LYS 9 HD3 -0.00 0.04 -0.57 -0.04 1.68 1.11 2yqqA3 LYS 9 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 2yqqA3 LYS 9 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.88 2yqqA3 CYS 10 H -0.00 0.15 0.10 -0.55 8.50 8.20 2yqqA3 CYS 10 HA -0.01 0.01 0.28 -0.75 4.58 4.11 2yqqA3 CYS 10 HB2 -0.00 -0.03 -0.02 -0.04 2.97 2.88 2yqqA3 CYS 10 HB3 -0.00 0.11 -0.04 -0.04 2.97 3.00 2yqqA3 SER 11 H -0.01 0.08 -0.56 -0.55 8.46 7.43 2yqqA3 SER 11 HA -0.00 0.17 0.93 -0.75 4.49 4.83 2yqqA3 SER 11 HB2 -0.00 0.09 -0.19 -0.04 3.95 3.81 2yqqA3 SER 11 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.82 2yqqA3 THR 12 H -0.01 0.18 0.02 -0.55 8.28 7.92 2yqqA3 THR 12 HA -0.01 0.19 0.80 -0.75 4.39 4.61 2yqqA3 THR 12 HB -0.01 -0.03 -0.06 -0.04 4.32 4.18 2yqqA3 THR 12 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 2yqqA3 VAL 13 H -0.02 0.19 0.16 -0.55 8.24 8.02 2yqqA3 VAL 13 HA -0.01 0.19 0.87 -0.75 4.13 4.43 2yqqA3 VAL 13 HB -0.01 0.03 -0.13 -0.04 2.12 1.97 2yqqA3 VAL 13 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 2yqqA3 VAL 13 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.96 2yqqA3 VAL 14 H -0.00 0.25 0.12 -0.55 8.24 8.06 2yqqA3 VAL 14 HA -0.02 0.20 0.75 -0.75 4.13 4.31 2yqqA3 VAL 14 HB -0.00 -0.13 -0.32 -0.04 2.12 1.63 2yqqA3 VAL 14 HG13 -0.01 0.01 -0.38 -0.04 0.97 0.55 2yqqA3 VAL 14 HG23 0.00 0.05 -0.14 -0.04 0.95 0.82 2yqqA3 CYS 15 H -0.00 0.50 0.13 -0.55 8.50 8.58 2yqqA3 CYS 15 HA 0.03 0.30 0.24 -0.75 4.58 4.40 2yqqA3 CYS 15 HB2 0.03 0.25 0.14 -0.04 2.97 3.34 2yqqA3 CYS 15 HB3 0.03 -0.42 0.27 -0.04 2.97 2.82 2yqqA3 VAL 16 H 0.03 0.46 0.29 -0.55 8.24 8.47 2yqqA3 VAL 16 HA 0.02 0.18 0.58 -0.75 4.13 4.16 2yqqA3 VAL 16 HB 0.03 0.03 0.23 -0.04 2.12 2.37 2yqqA3 VAL 16 HG13 0.01 0.03 0.10 -0.04 0.97 1.07 2yqqA3 VAL 16 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 2yqqA3 ILE 17 H 0.04 -0.25 -0.84 -0.55 8.25 6.66 2yqqA3 ILE 17 HA 0.04 0.32 0.91 -0.75 4.18 4.69 2yqqA3 ILE 17 HB 0.06 -0.21 0.08 -0.04 1.89 1.78 2yqqA3 ILE 17 HG12 0.06 -0.14 -0.33 -0.04 1.49 1.04 2yqqA3 ILE 17 HG13 0.08 0.08 -0.02 -0.04 1.21 1.31 2yqqA3 ILE 17 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 2yqqA3 ILE 17 HD13 0.06 0.09 -0.12 -0.04 0.88 0.87 2yqqA3 CYS 18 H 0.04 -0.15 0.10 -0.55 8.50 7.94 2yqqA3 CYS 18 HA 0.02 0.31 0.87 -0.75 4.58 5.03 2yqqA3 CYS 18 HB2 0.03 0.09 0.06 -0.04 2.97 3.10 2yqqA3 CYS 18 HB3 0.04 -0.01 -0.01 -0.04 2.97 2.95 2yqqA3 LEU 19 H 0.03 -0.13 0.05 -0.55 8.37 7.77 2yqqA3 LEU 19 HA 0.01 0.22 0.22 -0.75 4.35 4.05 2yqqA3 LEU 19 HB2 0.01 0.23 0.23 -0.04 1.64 2.07 2yqqA3 LEU 19 HB3 0.01 -0.04 0.13 -0.04 1.64 1.70 2yqqA3 LEU 19 HG 0.02 -0.11 -0.61 -0.04 1.64 0.89 2yqqA3 LEU 19 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 2yqqA3 LEU 19 HD23 0.01 0.07 -0.07 -0.04 0.89 0.86 2yqqA3 GLU 20 H 0.02 -0.11 0.02 -0.55 8.60 7.99 2yqqA3 GLU 20 HA -0.00 0.30 0.89 -0.75 4.29 4.73 2yqqA3 GLU 20 HB2 0.02 -0.15 -0.06 -0.04 2.09 1.86 2yqqA3 GLU 20 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 2yqqA3 GLU 20 HG2 0.01 0.18 -0.54 -0.04 2.34 1.94 2yqqA3 GLU 20 HG3 0.02 -0.05 -0.11 -0.04 2.34 2.15 2yqqA3 LYS 21 H -0.02 0.16 0.10 -0.55 8.42 8.10 2yqqA3 LYS 21 HA -0.04 0.14 0.37 -0.75 4.32 4.04 2yqqA3 LYS 21 HB2 -0.03 -0.02 0.16 -0.04 1.87 1.94 2yqqA3 LYS 21 HB3 -0.05 -0.03 0.11 -0.04 1.79 1.78 2yqqA3 LYS 21 HG2 -0.07 0.06 -0.09 -0.04 1.46 1.32 2yqqA3 LYS 21 HG3 -0.05 0.05 0.03 -0.04 1.46 1.46 2yqqA3 LYS 21 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 2yqqA3 LYS 21 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.62 2yqqA3 LYS 21 HE2 -0.02 -0.05 0.04 -0.04 2.99 2.92 2yqqA3 LYS 21 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2yqqA3 PRO 22 HA -0.09 -0.14 0.25 -0.51 4.44 3.95 2yqqA3 PRO 22 HB2 -0.13 0.16 -0.07 -0.04 2.28 2.20 2yqqA3 PRO 22 HB3 -0.06 -0.19 -0.06 -0.04 2.02 1.67 2yqqA3 PRO 22 HG2 -0.08 0.09 0.09 -0.04 2.03 2.09 2yqqA3 PRO 22 HG3 -0.05 0.03 -0.04 -0.04 2.03 1.93 2yqqA3 PRO 22 HD2 -0.05 0.11 0.24 -0.04 3.68 3.93 2yqqA3 PRO 22 HD3 -0.03 0.06 0.29 -0.04 3.65 3.92 2yqqA3 LYS 23 H -0.23 0.09 0.28 -0.55 8.42 8.00 2yqqA3 LYS 23 HA -0.41 0.11 0.60 -0.75 4.32 3.87 2yqqA3 LYS 23 HB2 -0.51 0.20 0.30 -0.04 1.87 1.81 2yqqA3 LYS 23 HB3 -1.28 -0.03 0.09 -0.04 1.79 0.53 2yqqA3 LYS 23 HG2 -0.17 -0.04 0.06 -0.04 1.46 1.26 2yqqA3 LYS 23 HG3 -0.23 0.02 0.01 -0.04 1.46 1.22 2yqqA3 LYS 23 HD2 -0.10 0.31 0.11 -0.04 1.69 1.97 2yqqA3 LYS 23 HD3 -0.04 -0.02 0.20 -0.04 1.68 1.77 2yqqA3 LYS 23 HE2 0.01 -0.12 -0.00 -0.04 2.99 2.84 2yqqA3 LYS 23 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2yqqA3 TYR 24 H -0.51 0.31 0.18 -0.55 8.29 7.73 2yqqA3 TYR 24 HA -0.23 0.19 0.71 -0.75 4.56 4.47 2yqqA3 TYR 24 HB2 -0.83 0.00 -0.06 -0.04 3.06 2.12 2yqqA3 TYR 24 HB3 -0.20 -0.00 0.13 -0.04 2.98 2.87 2yqqA3 TYR 24 HD2 -0.28 0.10 0.01 -0.04 7.15 6.95 2yqqA3 TYR 24 HE2 -0.02 0.01 0.05 -0.04 6.85 6.85 2yqqA3 ARG 25 H -0.03 0.20 0.13 -0.55 8.46 8.21 2yqqA3 ARG 25 HA -0.01 0.36 0.90 -0.75 4.34 4.84 2yqqA3 ARG 25 HB2 -0.02 -0.00 -0.12 -0.04 1.90 1.72 2yqqA3 ARG 25 HB3 0.01 -0.06 -0.18 -0.04 1.80 1.53 2yqqA3 ARG 25 HG2 -0.03 -0.02 -0.58 -0.04 1.67 1.00 2yqqA3 ARG 25 HG3 -0.08 -0.04 -0.53 -0.04 1.67 0.98 2yqqA3 ARG 25 HD2 -0.01 0.12 -0.22 -0.04 3.22 3.06 2yqqA3 ARG 25 HD3 -0.03 -0.01 -0.20 -0.04 3.22 2.94 2yqqA3 CYS 26 H 0.09 0.26 0.20 -0.55 8.50 8.50 2yqqA3 CYS 26 HA -0.03 0.22 0.56 -0.75 4.58 4.57 2yqqA3 CYS 26 HB2 0.17 0.15 0.14 -0.04 2.97 3.39 2yqqA3 CYS 26 HB3 0.13 -0.32 0.27 -0.04 2.97 3.00 2yqqA3 PRO 27 HA 0.03 0.14 0.34 -0.51 4.44 4.44 2yqqA3 PRO 27 HB2 0.02 0.05 0.13 -0.04 2.28 2.44 2yqqA3 PRO 27 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2yqqA3 PRO 27 HG2 0.03 0.03 -0.00 -0.04 2.03 2.05 2yqqA3 PRO 27 HG3 -0.04 0.04 0.08 -0.04 2.03 2.08 2yqqA3 PRO 27 HD2 -0.07 0.02 0.23 -0.04 3.68 3.82 2yqqA3 PRO 27 HD3 -0.08 0.28 0.28 -0.04 3.65 4.09 2yqqA3 ALA 28 H 0.10 -0.22 -1.07 -0.55 8.40 6.66 2yqqA3 ALA 28 HA 0.06 0.29 0.92 -0.75 4.34 4.86 2yqqA3 ALA 28 HB3 0.11 -0.01 -0.01 -0.04 1.41 1.46 2yqqA3 CYS 29 H 0.15 -0.02 0.05 -0.55 8.50 8.13 2yqqA3 CYS 29 HA 0.07 0.19 0.71 -0.75 4.58 4.80 2yqqA3 CYS 29 HB2 0.10 0.10 -0.03 -0.04 2.97 3.10 2yqqA3 CYS 29 HB3 0.12 0.03 -0.19 -0.04 2.97 2.90 2yqqA3 ARG 30 H 0.08 -0.07 -0.04 -0.55 8.46 7.88 2yqqA3 ARG 30 HA 0.04 0.13 0.32 -0.75 4.34 4.07 2yqqA3 ARG 30 HB2 0.02 0.25 0.25 -0.04 1.90 2.38 2yqqA3 ARG 30 HB3 0.02 -0.07 0.10 -0.04 1.80 1.80 2yqqA3 ARG 30 HG2 0.02 0.10 -0.13 -0.04 1.67 1.62 2yqqA3 ARG 30 HG3 0.03 0.03 -0.19 -0.04 1.67 1.50 2yqqA3 ARG 30 HD2 0.05 -0.11 -0.98 -0.04 3.22 2.14 2yqqA3 ARG 30 HD3 0.03 0.18 -0.48 -0.04 3.22 2.92 2yqqA3 VAL 31 H 0.03 -0.12 0.11 -0.55 8.24 7.72 2yqqA3 VAL 31 HA -0.00 0.33 0.78 -0.75 4.13 4.47 2yqqA3 VAL 31 HB -0.10 0.07 -0.02 -0.04 2.12 2.03 2yqqA3 VAL 31 HG13 -0.01 0.04 -0.17 -0.04 0.97 0.79 2yqqA3 VAL 31 HG23 -0.45 -0.05 -0.03 -0.04 0.95 0.38 2yqqA3 PRO 32 HA -0.04 0.18 0.41 -0.51 4.44 4.49 2yqqA3 PRO 32 HB2 -0.01 -0.16 -0.46 -0.04 2.28 1.61 2yqqA3 PRO 32 HB3 -0.02 0.12 -0.15 -0.04 2.02 1.93 2yqqA3 PRO 32 HG2 0.01 -0.21 0.13 -0.04 2.03 1.91 2yqqA3 PRO 32 HG3 -0.00 0.13 -0.05 -0.04 2.03 2.06 2yqqA3 PRO 32 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 2yqqA3 PRO 32 HD3 -0.00 0.27 0.17 -0.04 3.65 4.04 2yqqA3 TYR 33 H -0.12 0.68 0.30 -0.55 8.29 8.60 2yqqA3 TYR 33 HA 0.04 -0.08 0.74 -0.75 4.56 4.50 2yqqA3 TYR 33 HB2 0.12 -0.08 -0.13 -0.04 3.06 2.92 2yqqA3 TYR 33 HB3 0.04 0.07 -0.38 -0.04 2.98 2.67 2yqqA3 TYR 33 HD2 0.03 -0.04 -0.65 -0.04 7.15 6.44 2yqqA3 TYR 33 HE2 -0.11 0.03 -0.42 -0.04 6.85 6.31 2yqqA3 CYS 34 H 0.17 0.05 0.12 -0.55 8.50 8.29 2yqqA3 CYS 34 HA -0.02 -0.13 0.64 -0.75 4.58 4.32 2yqqA3 CYS 34 HB2 0.08 0.08 0.04 -0.04 2.97 3.13 2yqqA3 CYS 34 HB3 0.04 0.13 0.02 -0.04 2.97 3.11 2yqqA3 SER 35 H 0.26 -0.02 0.09 -0.55 8.46 8.24 2yqqA3 SER 35 HA 0.36 0.36 0.89 -0.75 4.49 5.34 2yqqA3 SER 35 HB2 0.13 -0.09 0.06 -0.04 3.95 4.01 2yqqA3 SER 35 HB3 0.13 -0.05 0.17 -0.04 3.93 4.14 2yqqA3 VAL 36 H 0.11 0.23 0.12 -0.55 8.24 8.15 2yqqA3 VAL 36 HA -0.10 0.15 0.34 -0.75 4.13 3.75 2yqqA3 VAL 36 HB 0.01 0.07 0.13 -0.04 2.12 2.28 2yqqA3 VAL 36 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 2yqqA3 VAL 36 HG23 0.09 0.02 -0.01 -0.04 0.95 1.01 2yqqA3 VAL 37 H 0.06 0.09 -0.15 -0.55 8.24 7.69 2yqqA3 VAL 37 HA 0.02 0.12 0.34 -0.75 4.13 3.86 2yqqA3 VAL 37 HB 0.06 -0.14 0.08 -0.04 2.12 2.08 2yqqA3 VAL 37 HG13 0.03 0.04 -0.12 -0.04 0.97 0.88 2yqqA3 VAL 37 HG23 0.04 0.03 0.05 -0.04 0.95 1.02 2yqqA3 CYS 38 H 0.09 0.05 -0.17 -0.55 8.50 7.93 2yqqA3 CYS 38 HA 0.06 0.10 0.33 -0.75 4.58 4.31 2yqqA3 CYS 38 HB2 0.18 -0.03 0.10 -0.04 2.97 3.18 2yqqA3 CYS 38 HB3 0.14 0.05 0.00 -0.04 2.97 3.12 2yqqA3 PHE 39 H 0.08 0.22 -0.58 -0.55 8.34 7.50 2yqqA3 PHE 39 HA -0.05 0.03 0.42 -0.75 4.62 4.26 2yqqA3 PHE 39 HB2 -1.04 -0.02 -0.04 -0.04 3.15 2.00 2yqqA3 PHE 39 HB3 -0.45 0.11 0.14 -0.04 3.06 2.81 2yqqA3 PHE 39 HD2 -0.10 -0.01 -0.03 -0.04 7.28 7.10 2yqqA3 PHE 39 HE2 0.06 -0.02 -0.01 -0.04 7.38 7.38 2yqqA3 PHE 39 HZ -0.00 0.04 0.00 -0.04 7.32 7.32 2yqqA3 ARG 40 H -0.04 0.59 -0.06 -0.55 8.46 8.40 2yqqA3 ARG 40 HA -0.35 0.01 0.40 -0.75 4.34 3.66 2yqqA3 ARG 40 HB2 -0.05 0.12 0.27 -0.04 1.90 2.19 2yqqA3 ARG 40 HB3 -0.09 -0.01 0.02 -0.04 1.80 1.67 2yqqA3 ARG 40 HG2 -0.06 -0.03 -0.02 -0.04 1.67 1.52 2yqqA3 ARG 40 HG3 -0.01 0.01 -0.19 -0.04 1.67 1.43 2yqqA3 ARG 40 HD2 -0.01 -0.06 -0.07 -0.04 3.22 3.04 2yqqA3 ARG 40 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2yqqA3 LYS 41 H -0.05 0.31 -0.00 -0.55 8.42 8.12 2yqqA3 LYS 41 HA -0.07 0.03 0.32 -0.75 4.32 3.85 2yqqA3 LYS 41 HB2 0.01 0.07 0.01 -0.04 1.87 1.91 2yqqA3 LYS 41 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 2yqqA3 LYS 41 HG2 -0.02 0.01 0.03 -0.04 1.46 1.45 2yqqA3 LYS 41 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.45 2yqqA3 LYS 41 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 2yqqA3 LYS 41 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2yqqA3 LYS 41 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 2yqqA3 LYS 41 HE3 0.02 -0.06 -0.08 -0.04 2.99 2.83 2yqqA3 HIS 42 H -0.02 0.12 -0.92 -0.55 8.41 7.05 2yqqA3 HIS 42 HA -0.05 0.07 0.43 -0.75 4.63 4.33 2yqqA3 HIS 42 HB2 0.02 -0.01 0.03 -0.04 3.26 3.26 2yqqA3 HIS 42 HB3 -0.09 0.10 0.19 -0.04 3.20 3.36 2yqqA3 HIS 42 HD2 0.03 0.06 -0.09 -0.04 6.97 6.92 2yqqA3 HIS 42 HE1 0.20 -0.12 -0.04 -0.04 7.75 7.75 2yqqA3 LYS 43 H -0.51 0.71 0.18 -0.55 8.42 8.25 2yqqA3 LYS 43 HA -0.58 -0.06 0.38 -0.75 4.32 3.31 2yqqA3 LYS 43 HB2 -0.98 0.02 0.18 -0.04 1.87 1.05 2yqqA3 LYS 43 HB3 -0.40 0.07 0.10 -0.04 1.79 1.52 2yqqA3 LYS 43 HG2 -0.21 -0.04 -0.00 -0.04 1.46 1.17 2yqqA3 LYS 43 HG3 -0.20 0.04 -0.04 -0.04 1.46 1.22 2yqqA3 LYS 43 HD2 -0.12 0.01 0.09 -0.04 1.69 1.63 2yqqA3 LYS 43 HD3 -0.09 -0.04 0.05 -0.04 1.68 1.56 2yqqA3 LYS 43 HE2 0.11 -0.03 0.00 -0.04 2.99 3.03 2yqqA3 LYS 43 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 2yqqA3 GLU 44 H -0.24 0.32 -0.66 -0.55 8.60 7.47 2yqqA3 GLU 44 HA -0.12 -0.04 0.32 -0.75 4.29 3.69 2yqqA3 GLU 44 HB2 -0.10 0.30 0.09 -0.04 2.09 2.33 2yqqA3 GLU 44 HB3 -0.08 -0.06 0.01 -0.04 1.99 1.82 2yqqA3 GLU 44 HG2 -0.13 0.08 -0.03 -0.04 2.34 2.21 2yqqA3 GLU 44 HG3 -0.08 -0.05 0.02 -0.04 2.34 2.20 2yqqA3 GLN 45 H -0.18 0.64 -0.16 -0.55 8.47 8.23 2yqqA3 GLN 45 HA -0.08 0.18 0.85 -0.75 4.36 4.55 2yqqA3 GLN 45 HB2 -0.03 -0.05 0.18 -0.04 2.15 2.21 2yqqA3 GLN 45 HB3 -0.05 -0.04 -0.05 -0.04 2.02 1.85 2yqqA3 GLN 45 HG2 -0.05 0.14 0.08 -0.04 2.40 2.52 2yqqA3 GLN 45 HG3 -0.02 -0.06 -0.03 -0.04 2.39 2.24 2yqqA3 GLN 45 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 2yqqA3 GLN 45 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 2yqqA3 CYS 46 H -0.29 0.47 -0.26 -0.55 8.50 7.87 2yqqA3 CYS 46 HA -0.24 -0.04 0.33 -0.75 4.58 3.87 2yqqA3 CYS 46 HB2 -1.22 -0.11 -0.13 -0.04 2.97 1.48 2yqqA3 CYS 46 HB3 -0.30 0.17 0.21 -0.04 2.97 3.01 2yqqA3 ASN 47 H 0.02 0.21 0.28 -0.55 8.53 8.50 2yqqA3 ASN 47 HA 0.00 0.17 0.86 -0.75 4.76 5.04 2yqqA3 ASN 47 HB2 -0.00 0.01 0.03 -0.04 2.88 2.88 2yqqA3 ASN 47 HB3 0.02 -0.05 0.24 -0.04 2.79 2.97 2yqqA3 ASN 47 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 2yqqA3 ASN 47 HD22 0.01 -0.05 0.01 -0.04 7.74 7.66 2yqqA3 PRO 48 HA 0.06 0.02 0.30 -0.51 4.44 4.32 2yqqA3 PRO 48 HB2 0.04 0.11 -0.05 -0.04 2.28 2.33 2yqqA3 PRO 48 HB3 0.06 -0.10 -0.20 -0.04 2.02 1.74 2yqqA3 PRO 48 HG2 0.02 0.01 -0.10 -0.04 2.03 1.92 2yqqA3 PRO 48 HG3 0.03 0.01 -0.03 -0.04 2.03 2.01 2yqqA3 PRO 48 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2yqqA3 PRO 48 HD3 0.03 0.26 -0.01 -0.04 3.65 3.89 2yqqA3 GLU 49 H 0.03 0.22 0.12 -0.55 8.60 8.43 2yqqA3 GLU 49 HA 0.02 0.14 0.95 -0.75 4.29 4.65 2yqqA3 GLU 49 HB2 0.02 0.01 0.11 -0.04 2.09 2.20 2yqqA3 GLU 49 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 2yqqA3 GLU 49 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 2yqqA3 GLU 49 HG3 0.02 0.00 -0.01 -0.04 2.34 2.31 2yqqA3 THR 50 H 0.01 0.09 0.11 -0.55 8.28 7.94 2yqqA3 THR 50 HA 0.01 -0.00 0.34 -0.75 4.39 3.98 2yqqA3 THR 50 HB 0.01 0.07 0.09 -0.04 4.32 4.45 2yqqA3 THR 50 HG23 0.01 -0.00 0.08 -0.04 1.22 1.26 2yqqA3 SER 51 H 0.01 0.07 0.21 -0.55 8.46 8.21 2yqqA3 SER 51 HA 0.01 0.21 0.91 -0.75 4.49 4.87 2yqqA3 SER 51 HB2 0.01 -0.07 0.09 -0.04 3.95 3.95 2yqqA3 SER 51 HB3 0.01 -0.02 0.14 -0.04 3.93 4.02 2yqqA3 GLY 52 H 0.01 0.34 0.08 -0.55 8.43 8.32 2yqqA3 GLY 52 HA2 0.01 0.00 0.35 -0.51 4.01 3.85 2yqqA3 GLY 52 HA3 0.01 0.16 0.73 -0.51 4.01 4.40 2yqqA3 PRO 53 HA 0.00 0.08 0.45 -0.51 4.44 4.47 2yqqA3 PRO 53 HB2 0.00 0.02 -0.04 -0.04 2.28 2.23 2yqqA3 PRO 53 HB3 0.00 0.02 0.07 -0.04 2.02 2.08 2yqqA3 PRO 53 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 2yqqA3 PRO 53 HG3 0.01 0.06 -0.01 -0.04 2.03 2.05 2yqqA3 PRO 53 HD2 0.01 0.09 -0.20 -0.04 3.68 3.54 2yqqA3 PRO 53 HD3 0.01 0.15 -0.01 -0.04 3.65 3.75 2yqqA3 SER 54 H 0.01 0.13 -0.08 -0.55 8.46 7.97 2yqqA3 SER 54 HA 0.01 0.22 0.84 -0.75 4.49 4.81 2yqqA3 SER 54 HB2 0.01 0.03 -0.14 -0.04 3.95 3.80 2yqqA3 SER 54 HB3 0.01 0.06 -0.10 -0.04 3.93 3.85 2yqqA3 SER 55 H 0.01 0.10 0.12 -0.55 8.46 8.14 2yqqA3 SER 55 HA 0.01 0.19 0.68 -0.75 4.49 4.61 2yqqA3 SER 55 HB2 0.01 0.05 0.04 -0.04 3.95 4.00 2yqqA3 SER 55 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 2yqqA3 GLY 56 H 0.01 0.00 -0.01 -0.55 8.43 7.89 2yqqA3 GLY 56 HA2 0.01 0.03 0.13 -0.51 4.01 3.68 2yqqA3 GLY 56 HA3 0.01 0.26 0.35 -0.51 4.01 4.13