============================================================================= 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 3.689 5.466 -7.489 -99.200 -91.000 TYR 33 0.840 1.969 0.706 -4.922 -99.200 -91.000 PHE 39 1.000 -1.310 -3.208 -5.437 -99.200 -91.000 HIS 42 0.900 -2.187 -5.086 -1.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqqA8 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 2yqqA8 GLY 1 HA3 -0.00 -0.01 0.14 -0.51 4.01 3.63 2yqqA8 SER 2 H -0.00 0.07 0.07 -0.55 8.46 8.05 2yqqA8 SER 2 HA -0.00 0.06 0.49 -0.75 4.49 4.29 2yqqA8 SER 2 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.05 2yqqA8 SER 2 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86 2yqqA8 SER 3 H -0.00 0.24 0.20 -0.55 8.46 8.36 2yqqA8 SER 3 HA -0.00 0.01 0.69 -0.75 4.49 4.44 2yqqA8 SER 3 HB2 -0.00 -0.03 0.00 -0.04 3.95 3.88 2yqqA8 SER 3 HB3 -0.00 0.05 -0.29 -0.04 3.93 3.65 2yqqA8 GLY 4 H -0.00 0.08 0.02 -0.55 8.43 7.98 2yqqA8 GLY 4 HA2 -0.00 0.19 0.71 -0.51 4.01 4.40 2yqqA8 GLY 4 HA3 -0.00 -0.06 0.40 -0.51 4.01 3.84 2yqqA8 SER 5 H -0.00 0.18 0.12 -0.55 8.46 8.21 2yqqA8 SER 5 HA -0.00 0.07 0.51 -0.75 4.49 4.32 2yqqA8 SER 5 HB2 -0.00 0.15 -0.29 -0.04 3.95 3.77 2yqqA8 SER 5 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 2yqqA8 SER 6 H -0.00 0.27 0.16 -0.55 8.46 8.34 2yqqA8 SER 6 HA -0.00 0.18 0.88 -0.75 4.49 4.79 2yqqA8 SER 6 HB2 -0.00 0.01 -0.13 -0.04 3.95 3.78 2yqqA8 SER 6 HB3 -0.00 0.03 0.01 -0.04 3.93 3.93 2yqqA8 GLY 7 H -0.00 0.14 0.03 -0.55 8.43 8.05 2yqqA8 GLY 7 HA2 -0.00 0.11 0.42 -0.51 4.01 4.03 2yqqA8 GLY 7 HA3 -0.00 0.10 0.34 -0.51 4.01 3.94 2yqqA8 LEU 8 H -0.00 0.03 0.09 -0.55 8.37 7.94 2yqqA8 LEU 8 HA -0.00 0.27 0.92 -0.75 4.35 4.79 2yqqA8 LEU 8 HB2 -0.00 -0.07 0.14 -0.04 1.64 1.66 2yqqA8 LEU 8 HB3 -0.00 0.05 -0.02 -0.04 1.64 1.63 2yqqA8 LEU 8 HG -0.00 0.01 0.01 -0.04 1.64 1.62 2yqqA8 LEU 8 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 2yqqA8 LEU 8 HD23 -0.00 -0.03 -0.28 -0.04 0.89 0.53 2yqqA8 LYS 9 H -0.00 -0.04 0.09 -0.55 8.42 7.91 2yqqA8 LYS 9 HA -0.00 0.11 0.55 -0.75 4.32 4.22 2yqqA8 LYS 9 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.91 2yqqA8 LYS 9 HB3 -0.00 -0.04 0.18 -0.04 1.79 1.88 2yqqA8 LYS 9 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2yqqA8 LYS 9 HG3 -0.00 0.10 -0.32 -0.04 1.46 1.19 2yqqA8 LYS 9 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.60 2yqqA8 LYS 9 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 2yqqA8 LYS 9 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2yqqA8 LYS 9 HE3 -0.01 0.20 -0.08 -0.04 2.99 3.06 2yqqA8 CYS 10 H -0.00 0.26 0.24 -0.55 8.50 8.45 2yqqA8 CYS 10 HA -0.00 0.12 0.72 -0.75 4.58 4.67 2yqqA8 CYS 10 HB2 -0.00 0.03 0.04 -0.04 2.97 3.00 2yqqA8 CYS 10 HB3 -0.00 0.03 -0.07 -0.04 2.97 2.89 2yqqA8 SER 11 H -0.00 0.11 0.12 -0.55 8.46 8.14 2yqqA8 SER 11 HA -0.01 0.07 0.56 -0.75 4.49 4.36 2yqqA8 SER 11 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.99 2yqqA8 SER 11 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.89 2yqqA8 THR 12 H -0.01 0.09 0.16 -0.55 8.28 7.97 2yqqA8 THR 12 HA -0.01 0.15 0.70 -0.75 4.39 4.47 2yqqA8 THR 12 HB -0.01 0.02 0.05 -0.04 4.32 4.34 2yqqA8 THR 12 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 2yqqA8 VAL 13 H -0.01 0.15 0.15 -0.55 8.24 7.98 2yqqA8 VAL 13 HA -0.01 0.16 0.83 -0.75 4.13 4.36 2yqqA8 VAL 13 HB -0.01 0.04 0.01 -0.04 2.12 2.12 2yqqA8 VAL 13 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 2yqqA8 VAL 13 HG23 -0.01 -0.04 0.05 -0.04 0.95 0.91 2yqqA8 VAL 14 H -0.01 0.19 0.11 -0.55 8.24 7.98 2yqqA8 VAL 14 HA -0.02 0.21 0.82 -0.75 4.13 4.39 2yqqA8 VAL 14 HB -0.01 -0.14 -0.28 -0.04 2.12 1.65 2yqqA8 VAL 14 HG13 -0.01 0.04 -0.27 -0.04 0.97 0.69 2yqqA8 VAL 14 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 2yqqA8 CYS 15 H -0.01 0.40 0.13 -0.55 8.50 8.48 2yqqA8 CYS 15 HA 0.01 0.30 0.27 -0.75 4.58 4.41 2yqqA8 CYS 15 HB2 0.02 0.26 0.17 -0.04 2.97 3.38 2yqqA8 CYS 15 HB3 0.02 -0.39 0.29 -0.04 2.97 2.85 2yqqA8 VAL 16 H -0.00 0.39 0.27 -0.55 8.24 8.35 2yqqA8 VAL 16 HA -0.00 0.18 0.53 -0.75 4.13 4.08 2yqqA8 VAL 16 HB -0.01 0.03 0.21 -0.04 2.12 2.32 2yqqA8 VAL 16 HG13 -0.02 0.03 0.10 -0.04 0.97 1.03 2yqqA8 VAL 16 HG23 -0.05 -0.02 -0.01 -0.04 0.95 0.84 2yqqA8 ILE 17 H 0.02 -0.24 -0.86 -0.55 8.25 6.62 2yqqA8 ILE 17 HA 0.02 0.32 0.93 -0.75 4.18 4.69 2yqqA8 ILE 17 HB 0.05 -0.25 0.12 -0.04 1.89 1.77 2yqqA8 ILE 17 HG12 0.02 -0.10 -0.17 -0.04 1.49 1.21 2yqqA8 ILE 17 HG13 0.04 0.18 -0.02 -0.04 1.21 1.37 2yqqA8 ILE 17 HG23 0.04 0.01 -0.05 -0.04 0.93 0.88 2yqqA8 ILE 17 HD13 0.02 0.06 -0.22 -0.04 0.88 0.70 2yqqA8 CYS 18 H 0.03 -0.13 0.10 -0.55 8.50 7.96 2yqqA8 CYS 18 HA 0.02 0.29 0.83 -0.75 4.58 4.97 2yqqA8 CYS 18 HB2 0.02 0.09 0.04 -0.04 2.97 3.08 2yqqA8 CYS 18 HB3 0.03 -0.02 0.01 -0.04 2.97 2.95 2yqqA8 LEU 19 H 0.02 -0.15 0.03 -0.55 8.37 7.71 2yqqA8 LEU 19 HA 0.00 0.20 0.21 -0.75 4.35 4.00 2yqqA8 LEU 19 HB2 0.01 0.21 0.35 -0.04 1.64 2.16 2yqqA8 LEU 19 HB3 0.00 -0.05 0.10 -0.04 1.64 1.65 2yqqA8 LEU 19 HG 0.01 -0.12 -0.80 -0.04 1.64 0.69 2yqqA8 LEU 19 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.79 2yqqA8 LEU 19 HD23 0.00 0.06 -0.09 -0.04 0.89 0.83 2yqqA8 GLU 20 H 0.01 -0.05 0.11 -0.55 8.60 8.13 2yqqA8 GLU 20 HA -0.00 0.28 0.83 -0.75 4.29 4.64 2yqqA8 GLU 20 HB2 0.01 -0.14 -0.08 -0.04 2.09 1.85 2yqqA8 GLU 20 HB3 0.00 0.04 0.03 -0.04 1.99 2.01 2yqqA8 GLU 20 HG2 0.01 0.23 -0.22 -0.04 2.34 2.32 2yqqA8 GLU 20 HG3 0.01 -0.07 -0.51 -0.04 2.34 1.74 2yqqA8 LYS 21 H -0.02 0.17 0.09 -0.55 8.42 8.11 2yqqA8 LYS 21 HA -0.04 0.13 0.34 -0.75 4.32 3.99 2yqqA8 LYS 21 HB2 -0.03 -0.06 0.15 -0.04 1.87 1.89 2yqqA8 LYS 21 HB3 -0.05 0.08 -0.02 -0.04 1.79 1.76 2yqqA8 LYS 21 HG2 -0.03 0.07 0.02 -0.04 1.46 1.47 2yqqA8 LYS 21 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.44 2yqqA8 LYS 21 HD2 -0.03 0.00 0.02 -0.04 1.69 1.64 2yqqA8 LYS 21 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 2yqqA8 LYS 21 HE2 -0.02 -0.07 0.07 -0.04 2.99 2.93 2yqqA8 LYS 21 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 2yqqA8 PRO 22 HA -0.08 -0.14 0.30 -0.51 4.44 4.00 2yqqA8 PRO 22 HB2 -0.09 0.15 -0.03 -0.04 2.28 2.27 2yqqA8 PRO 22 HB3 -0.04 -0.19 -0.04 -0.04 2.02 1.71 2yqqA8 PRO 22 HG2 -0.06 0.08 0.12 -0.04 2.03 2.13 2yqqA8 PRO 22 HG3 -0.03 0.10 0.05 -0.04 2.03 2.10 2yqqA8 PRO 22 HD2 -0.04 0.10 0.19 -0.04 3.68 3.89 2yqqA8 PRO 22 HD3 -0.03 -0.01 0.21 -0.04 3.65 3.79 2yqqA8 LYS 23 H -0.19 0.06 0.28 -0.55 8.42 8.01 2yqqA8 LYS 23 HA -0.35 0.08 0.49 -0.75 4.32 3.78 2yqqA8 LYS 23 HB2 -0.40 0.17 0.30 -0.04 1.87 1.90 2yqqA8 LYS 23 HB3 -1.15 -0.03 0.08 -0.04 1.79 0.65 2yqqA8 LYS 23 HG2 -0.22 0.01 0.04 -0.04 1.46 1.25 2yqqA8 LYS 23 HG3 -0.13 0.00 0.13 -0.04 1.46 1.42 2yqqA8 LYS 23 HD2 -0.12 0.00 0.04 -0.04 1.69 1.58 2yqqA8 LYS 23 HD3 -0.06 -0.02 0.03 -0.04 1.68 1.59 2yqqA8 LYS 23 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 2yqqA8 LYS 23 HE3 0.11 0.12 -0.01 -0.04 2.99 3.17 2yqqA8 TYR 24 H -0.42 0.31 0.16 -0.55 8.29 7.79 2yqqA8 TYR 24 HA -0.15 0.21 0.83 -0.75 4.56 4.70 2yqqA8 TYR 24 HB2 -0.69 -0.00 -0.04 -0.04 3.06 2.29 2yqqA8 TYR 24 HB3 -0.06 -0.01 0.13 -0.04 2.98 3.00 2yqqA8 TYR 24 HD2 -0.24 0.15 0.07 -0.04 7.15 7.09 2yqqA8 TYR 24 HE2 -0.03 -0.01 0.04 -0.04 6.85 6.82 2yqqA8 ARG 25 H 0.16 0.20 0.14 -0.55 8.46 8.41 2yqqA8 ARG 25 HA 0.24 0.34 0.91 -0.75 4.34 5.07 2yqqA8 ARG 25 HB2 0.07 -0.01 -0.13 -0.04 1.90 1.80 2yqqA8 ARG 25 HB3 0.09 -0.06 -0.20 -0.04 1.80 1.59 2yqqA8 ARG 25 HG2 0.03 0.01 -0.71 -0.04 1.67 0.96 2yqqA8 ARG 25 HG3 -0.01 0.00 -0.47 -0.04 1.67 1.15 2yqqA8 ARG 25 HD2 0.02 0.08 -0.33 -0.04 3.22 2.95 2yqqA8 ARG 25 HD3 0.00 -0.00 -0.24 -0.04 3.22 2.93 2yqqA8 CYS 26 H 0.19 0.31 0.22 -0.55 8.50 8.67 2yqqA8 CYS 26 HA 0.47 0.22 0.56 -0.75 4.58 5.07 2yqqA8 CYS 26 HB2 -0.10 0.16 0.13 -0.04 2.97 3.11 2yqqA8 CYS 26 HB3 0.03 -0.29 0.26 -0.04 2.97 2.93 2yqqA8 PRO 27 HA 0.09 0.14 0.34 -0.51 4.44 4.50 2yqqA8 PRO 27 HB2 0.07 0.05 0.12 -0.04 2.28 2.48 2yqqA8 PRO 27 HB3 0.08 0.05 0.13 -0.04 2.02 2.24 2yqqA8 PRO 27 HG2 0.10 0.03 -0.01 -0.04 2.03 2.11 2yqqA8 PRO 27 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 2yqqA8 PRO 27 HD2 0.29 0.02 0.23 -0.04 3.68 4.18 2yqqA8 PRO 27 HD3 0.20 0.32 0.31 -0.04 3.65 4.43 2yqqA8 ALA 28 H 0.14 -0.21 -1.02 -0.55 8.40 6.76 2yqqA8 ALA 28 HA 0.06 0.28 0.91 -0.75 4.34 4.84 2yqqA8 ALA 28 HB3 0.10 -0.00 -0.04 -0.04 1.41 1.42 2yqqA8 CYS 29 H 0.09 -0.06 0.02 -0.55 8.50 8.01 2yqqA8 CYS 29 HA 0.04 0.16 0.81 -0.75 4.58 4.84 2yqqA8 CYS 29 HB2 0.03 0.11 -0.01 -0.04 2.97 3.07 2yqqA8 CYS 29 HB3 0.07 0.12 -0.40 -0.04 2.97 2.71 2yqqA8 ARG 30 H 0.06 0.01 0.04 -0.55 8.46 8.02 2yqqA8 ARG 30 HA 0.06 0.12 0.30 -0.75 4.34 4.07 2yqqA8 ARG 30 HB2 0.02 0.29 0.20 -0.04 1.90 2.36 2yqqA8 ARG 30 HB3 0.03 -0.06 0.11 -0.04 1.80 1.84 2yqqA8 ARG 30 HG2 0.04 -0.06 -0.54 -0.04 1.67 1.07 2yqqA8 ARG 30 HG3 0.03 0.02 -0.18 -0.04 1.67 1.49 2yqqA8 ARG 30 HD2 0.04 -0.04 -0.09 -0.04 3.22 3.09 2yqqA8 ARG 30 HD3 0.06 0.04 -0.13 -0.04 3.22 3.15 2yqqA8 VAL 31 H -0.02 -0.13 0.12 -0.55 8.24 7.66 2yqqA8 VAL 31 HA -0.04 0.33 0.82 -0.75 4.13 4.49 2yqqA8 VAL 31 HB -0.18 0.07 -0.01 -0.04 2.12 1.96 2yqqA8 VAL 31 HG13 -0.11 0.04 -0.19 -0.04 0.97 0.67 2yqqA8 VAL 31 HG23 -0.60 -0.07 -0.02 -0.04 0.95 0.22 2yqqA8 PRO 32 HA 0.00 0.18 0.42 -0.51 4.44 4.53 2yqqA8 PRO 32 HB2 -0.01 -0.15 -0.36 -0.04 2.28 1.72 2yqqA8 PRO 32 HB3 -0.02 0.17 -0.14 -0.04 2.02 1.99 2yqqA8 PRO 32 HG2 -0.01 -0.24 0.07 -0.04 2.03 1.81 2yqqA8 PRO 32 HG3 -0.01 0.13 -0.16 -0.04 2.03 1.94 2yqqA8 PRO 32 HD2 -0.04 0.08 0.20 -0.04 3.68 3.88 2yqqA8 PRO 32 HD3 -0.02 0.27 0.15 -0.04 3.65 4.01 2yqqA8 TYR 33 H -0.04 0.69 0.29 -0.55 8.29 8.68 2yqqA8 TYR 33 HA 0.03 -0.08 0.73 -0.75 4.56 4.49 2yqqA8 TYR 33 HB2 0.11 -0.07 -0.13 -0.04 3.06 2.93 2yqqA8 TYR 33 HB3 0.02 0.06 -0.38 -0.04 2.98 2.64 2yqqA8 TYR 33 HD2 0.20 0.02 -0.56 -0.04 7.15 6.77 2yqqA8 TYR 33 HE2 0.12 0.00 -0.42 -0.04 6.85 6.51 2yqqA8 CYS 34 H 0.12 0.06 0.12 -0.55 8.50 8.25 2yqqA8 CYS 34 HA -0.05 -0.15 0.61 -0.75 4.58 4.24 2yqqA8 CYS 34 HB2 0.06 0.08 0.06 -0.04 2.97 3.13 2yqqA8 CYS 34 HB3 0.02 0.14 0.04 -0.04 2.97 3.13 2yqqA8 SER 35 H 0.22 0.02 0.10 -0.55 8.46 8.25 2yqqA8 SER 35 HA 0.30 0.34 0.91 -0.75 4.49 5.29 2yqqA8 SER 35 HB2 0.13 -0.07 0.06 -0.04 3.95 4.03 2yqqA8 SER 35 HB3 0.12 -0.03 0.14 -0.04 3.93 4.11 2yqqA8 VAL 36 H 0.13 0.24 0.12 -0.55 8.24 8.18 2yqqA8 VAL 36 HA -0.12 0.11 0.30 -0.75 4.13 3.67 2yqqA8 VAL 36 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 2yqqA8 VAL 36 HG13 -0.10 0.01 -0.06 -0.04 0.97 0.78 2yqqA8 VAL 36 HG23 -0.09 0.03 0.07 -0.04 0.95 0.92 2yqqA8 VAL 37 H 0.07 0.09 -0.23 -0.55 8.24 7.63 2yqqA8 VAL 37 HA 0.05 0.10 0.32 -0.75 4.13 3.85 2yqqA8 VAL 37 HB 0.08 -0.14 0.07 -0.04 2.12 2.09 2yqqA8 VAL 37 HG13 0.05 0.03 -0.09 -0.04 0.97 0.91 2yqqA8 VAL 37 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 2yqqA8 CYS 38 H 0.13 0.07 -0.15 -0.55 8.50 8.00 2yqqA8 CYS 38 HA 0.08 0.08 0.34 -0.75 4.58 4.33 2yqqA8 CYS 38 HB2 0.19 -0.01 0.13 -0.04 2.97 3.25 2yqqA8 CYS 38 HB3 0.13 0.03 -0.01 -0.04 2.97 3.08 2yqqA8 PHE 39 H 0.18 0.29 -0.41 -0.55 8.34 7.85 2yqqA8 PHE 39 HA -0.04 0.00 0.36 -0.75 4.62 4.19 2yqqA8 PHE 39 HB2 -0.90 -0.03 -0.05 -0.04 3.15 2.13 2yqqA8 PHE 39 HB3 -0.30 0.13 0.14 -0.04 3.06 2.99 2yqqA8 PHE 39 HD2 -0.65 0.05 -0.37 -0.04 7.28 6.26 2yqqA8 PHE 39 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 2yqqA8 PHE 39 HZ 0.03 0.00 -0.01 -0.04 7.32 7.30 2yqqA8 ARG 40 H 0.16 0.71 -0.03 -0.55 8.46 8.76 2yqqA8 ARG 40 HA 0.17 -0.01 0.35 -0.75 4.34 4.10 2yqqA8 ARG 40 HB2 0.06 0.09 0.20 -0.04 1.90 2.20 2yqqA8 ARG 40 HB3 0.05 -0.02 0.01 -0.04 1.80 1.80 2yqqA8 ARG 40 HG2 0.04 -0.05 -0.02 -0.04 1.67 1.60 2yqqA8 ARG 40 HG3 0.05 0.06 -0.16 -0.04 1.67 1.59 2yqqA8 ARG 40 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.03 2yqqA8 ARG 40 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 2yqqA8 LYS 41 H 0.06 0.32 -0.09 -0.55 8.42 8.15 2yqqA8 LYS 41 HA 0.01 0.02 0.33 -0.75 4.32 3.93 2yqqA8 LYS 41 HB2 0.04 0.10 0.05 -0.04 1.87 2.02 2yqqA8 LYS 41 HB3 0.02 0.01 0.05 -0.04 1.79 1.82 2yqqA8 LYS 41 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 2yqqA8 LYS 41 HG3 0.04 -0.01 0.07 -0.04 1.46 1.51 2yqqA8 LYS 41 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 2yqqA8 LYS 41 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 2yqqA8 LYS 41 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2yqqA8 LYS 41 HE3 0.03 -0.07 -0.09 -0.04 2.99 2.83 2yqqA8 HIS 42 H 0.05 0.24 -0.60 -0.55 8.41 7.55 2yqqA8 HIS 42 HA -0.10 0.06 0.44 -0.75 4.63 4.28 2yqqA8 HIS 42 HB2 -0.17 -0.03 0.03 -0.04 3.26 3.04 2yqqA8 HIS 42 HB3 -0.36 0.12 0.23 -0.04 3.20 3.15 2yqqA8 HIS 42 HD2 -0.14 0.07 -0.10 -0.04 6.97 6.75 2yqqA8 HIS 42 HE1 -0.33 -0.10 -0.07 -0.04 7.75 7.21 2yqqA8 LYS 43 H -0.21 0.76 0.15 -0.55 8.42 8.56 2yqqA8 LYS 43 HA -0.48 -0.07 0.35 -0.75 4.32 3.36 2yqqA8 LYS 43 HB2 0.27 -0.07 0.10 -0.04 1.87 2.13 2yqqA8 LYS 43 HB3 0.03 0.17 0.13 -0.04 1.79 2.08 2yqqA8 LYS 43 HG2 0.06 -0.03 -0.04 -0.04 1.46 1.40 2yqqA8 LYS 43 HG3 -0.03 0.06 -0.15 -0.04 1.46 1.30 2yqqA8 LYS 43 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 2yqqA8 LYS 43 HD3 0.14 -0.05 0.05 -0.04 1.68 1.79 2yqqA8 LYS 43 HE2 0.17 -0.03 -0.01 -0.04 2.99 3.08 2yqqA8 LYS 43 HE3 0.27 -0.02 -0.02 -0.04 2.99 3.18 2yqqA8 GLU 44 H -0.11 0.31 -0.68 -0.55 8.60 7.57 2yqqA8 GLU 44 HA -0.06 -0.04 0.35 -0.75 4.29 3.78 2yqqA8 GLU 44 HB2 -0.05 0.37 0.12 -0.04 2.09 2.49 2yqqA8 GLU 44 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 2yqqA8 GLU 44 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 2yqqA8 GLU 44 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.26 2yqqA8 GLN 45 H -0.17 0.58 -0.08 -0.55 8.47 8.25 2yqqA8 GLN 45 HA -0.08 0.18 0.87 -0.75 4.36 4.58 2yqqA8 GLN 45 HB2 -0.05 0.01 0.10 -0.04 2.15 2.17 2yqqA8 GLN 45 HB3 -0.04 -0.05 0.18 -0.04 2.02 2.08 2yqqA8 GLN 45 HG2 -0.04 0.07 -0.10 -0.04 2.40 2.30 2yqqA8 GLN 45 HG3 -0.04 -0.03 -0.15 -0.04 2.39 2.13 2yqqA8 GLN 45 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 2yqqA8 GLN 45 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 2yqqA8 CYS 46 H -0.32 0.43 -0.33 -0.55 8.50 7.73 2yqqA8 CYS 46 HA -0.38 -0.08 0.30 -0.75 4.58 3.67 2yqqA8 CYS 46 HB2 -1.30 -0.12 -0.12 -0.04 2.97 1.39 2yqqA8 CYS 46 HB3 -0.30 0.19 0.17 -0.04 2.97 2.98 2yqqA8 ASN 47 H 0.04 0.11 0.20 -0.55 8.53 8.34 2yqqA8 ASN 47 HA -0.01 0.20 0.92 -0.75 4.76 5.12 2yqqA8 ASN 47 HB2 -0.00 0.10 0.09 -0.04 2.88 3.03 2yqqA8 ASN 47 HB3 0.02 -0.06 0.21 -0.04 2.79 2.92 2yqqA8 ASN 47 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 2yqqA8 ASN 47 HD22 0.00 -0.04 0.02 -0.04 7.74 7.68 2yqqA8 PRO 48 HA 0.04 -0.01 0.12 -0.51 4.44 4.08 2yqqA8 PRO 48 HB2 0.03 0.05 -0.09 -0.04 2.28 2.22 2yqqA8 PRO 48 HB3 0.04 -0.10 -0.13 -0.04 2.02 1.79 2yqqA8 PRO 48 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 2yqqA8 PRO 48 HG3 0.02 0.02 -0.01 -0.04 2.03 2.02 2yqqA8 PRO 48 HD2 0.00 0.12 0.23 -0.04 3.68 3.98 2yqqA8 PRO 48 HD3 0.01 0.23 -0.03 -0.04 3.65 3.82 2yqqA8 GLU 49 H 0.03 0.32 0.09 -0.55 8.60 8.49 2yqqA8 GLU 49 HA 0.01 0.19 0.93 -0.75 4.29 4.67 2yqqA8 GLU 49 HB2 0.02 0.04 0.21 -0.04 2.09 2.32 2yqqA8 GLU 49 HB3 0.01 -0.04 0.10 -0.04 1.99 2.03 2yqqA8 GLU 49 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 2yqqA8 GLU 49 HG3 0.02 0.05 -0.06 -0.04 2.34 2.31 2yqqA8 THR 50 H 0.01 0.34 -0.02 -0.55 8.28 8.06 2yqqA8 THR 50 HA 0.01 0.11 0.66 -0.75 4.39 4.42 2yqqA8 THR 50 HB 0.01 -0.02 -0.07 -0.04 4.32 4.20 2yqqA8 THR 50 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.06 2yqqA8 SER 51 H 0.01 0.21 0.05 -0.55 8.46 8.17 2yqqA8 SER 51 HA 0.00 0.15 0.99 -0.75 4.49 4.88 2yqqA8 SER 51 HB2 0.01 -0.03 -0.07 -0.04 3.95 3.81 2yqqA8 SER 51 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 2yqqA8 GLY 52 H 0.00 0.15 0.07 -0.55 8.43 8.11 2yqqA8 GLY 52 HA2 0.00 0.09 0.34 -0.51 4.01 3.94 2yqqA8 GLY 52 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 2yqqA8 PRO 53 HA 0.00 0.13 0.32 -0.51 4.44 4.39 2yqqA8 PRO 53 HB2 0.00 0.03 0.06 -0.04 2.28 2.34 2yqqA8 PRO 53 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2yqqA8 PRO 53 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 2yqqA8 PRO 53 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2yqqA8 PRO 53 HD2 0.00 0.05 0.19 -0.04 3.68 3.89 2yqqA8 PRO 53 HD3 0.00 0.17 0.16 -0.04 3.65 3.94 2yqqA8 SER 54 H 0.00 -0.04 -0.89 -0.55 8.46 6.99 2yqqA8 SER 54 HA 0.00 0.09 0.42 -0.75 4.49 4.25 2yqqA8 SER 54 HB2 0.00 -0.02 0.02 -0.04 3.95 3.91 2yqqA8 SER 54 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 2yqqA8 SER 55 H 0.00 0.19 -0.16 -0.55 8.46 7.94 2yqqA8 SER 55 HA 0.00 0.17 0.90 -0.75 4.49 4.80 2yqqA8 SER 55 HB2 0.00 -0.04 0.11 -0.04 3.95 3.97 2yqqA8 SER 55 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2yqqA8 GLY 56 H 0.00 0.18 -0.12 -0.55 8.43 7.95 2yqqA8 GLY 56 HA2 0.00 0.17 0.45 -0.51 4.01 4.13 2yqqA8 GLY 56 HA3 0.00 0.10 0.07 -0.51 4.01 3.66