============================================================================= 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 3.578 5.426 -7.569 -99.200 -91.000 TYR 33 0.840 2.020 0.828 -4.987 -99.200 -91.000 PHE 39 1.000 -1.300 -3.513 -6.031 -99.200 -91.000 HIS 42 0.900 -2.027 -5.284 -0.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqqA13 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2yqqA13 GLY 1 HA3 -0.00 -0.02 0.20 -0.51 4.01 3.68 2yqqA13 SER 2 H -0.00 0.18 0.04 -0.55 8.46 8.13 2yqqA13 SER 2 HA -0.00 0.17 0.96 -0.75 4.49 4.86 2yqqA13 SER 2 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2yqqA13 SER 2 HB3 -0.00 0.04 -0.05 -0.04 3.93 3.88 2yqqA13 SER 3 H -0.00 0.28 0.04 -0.55 8.46 8.23 2yqqA13 SER 3 HA -0.00 0.12 0.79 -0.75 4.49 4.65 2yqqA13 SER 3 HB2 -0.00 0.00 0.02 -0.04 3.95 3.93 2yqqA13 SER 3 HB3 -0.00 -0.00 -0.02 -0.04 3.93 3.87 2yqqA13 GLY 4 H -0.00 0.26 0.12 -0.55 8.43 8.27 2yqqA13 GLY 4 HA2 -0.00 0.08 0.55 -0.51 4.01 4.13 2yqqA13 GLY 4 HA3 -0.00 0.05 0.29 -0.51 4.01 3.83 2yqqA13 SER 5 H -0.00 0.27 0.18 -0.55 8.46 8.37 2yqqA13 SER 5 HA -0.00 0.12 0.64 -0.75 4.49 4.49 2yqqA13 SER 5 HB2 -0.00 0.01 -0.26 -0.04 3.95 3.66 2yqqA13 SER 5 HB3 -0.00 0.04 -0.09 -0.04 3.93 3.84 2yqqA13 SER 6 H -0.00 0.16 0.17 -0.55 8.46 8.24 2yqqA13 SER 6 HA -0.00 0.17 0.88 -0.75 4.49 4.79 2yqqA13 SER 6 HB2 -0.00 0.02 0.07 -0.04 3.95 3.99 2yqqA13 SER 6 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 2yqqA13 GLY 7 H -0.00 0.09 0.10 -0.55 8.43 8.08 2yqqA13 GLY 7 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2yqqA13 GLY 7 HA3 -0.00 0.23 0.94 -0.51 4.01 4.67 2yqqA13 LEU 8 H -0.00 0.18 0.15 -0.55 8.37 8.15 2yqqA13 LEU 8 HA -0.00 0.19 0.93 -0.75 4.35 4.72 2yqqA13 LEU 8 HB2 -0.00 0.04 0.02 -0.04 1.64 1.65 2yqqA13 LEU 8 HB3 -0.00 0.05 -0.11 -0.04 1.64 1.54 2yqqA13 LEU 8 HG -0.00 0.04 -0.01 -0.04 1.64 1.62 2yqqA13 LEU 8 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.87 2yqqA13 LEU 8 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 2yqqA13 LYS 9 H -0.00 0.19 0.12 -0.55 8.42 8.17 2yqqA13 LYS 9 HA -0.01 0.08 0.30 -0.75 4.32 3.94 2yqqA13 LYS 9 HB2 -0.01 0.11 -0.19 -0.04 1.87 1.74 2yqqA13 LYS 9 HB3 -0.01 0.02 0.11 -0.04 1.79 1.87 2yqqA13 LYS 9 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 2yqqA13 LYS 9 HG3 -0.00 -0.07 -0.00 -0.04 1.46 1.34 2yqqA13 LYS 9 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 2yqqA13 LYS 9 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.61 2yqqA13 LYS 9 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 2yqqA13 LYS 9 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2yqqA13 CYS 10 H -0.01 0.03 -0.39 -0.55 8.50 7.59 2yqqA13 CYS 10 HA -0.01 0.08 0.28 -0.75 4.58 4.18 2yqqA13 CYS 10 HB2 -0.01 0.02 -0.04 -0.04 2.97 2.90 2yqqA13 CYS 10 HB3 -0.01 -0.03 -0.04 -0.04 2.97 2.85 2yqqA13 SER 11 H -0.01 0.11 -0.26 -0.55 8.46 7.76 2yqqA13 SER 11 HA -0.01 0.16 0.61 -0.75 4.49 4.49 2yqqA13 SER 11 HB2 -0.01 -0.03 -0.15 -0.04 3.95 3.72 2yqqA13 SER 11 HB3 -0.01 -0.05 -0.15 -0.04 3.93 3.68 2yqqA13 THR 12 H -0.02 0.11 0.05 -0.55 8.28 7.88 2yqqA13 THR 12 HA -0.01 0.16 0.72 -0.75 4.39 4.51 2yqqA13 THR 12 HB -0.02 -0.05 0.18 -0.04 4.32 4.39 2yqqA13 THR 12 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 2yqqA13 VAL 13 H -0.02 0.15 0.10 -0.55 8.24 7.92 2yqqA13 VAL 13 HA -0.01 0.05 0.38 -0.75 4.13 3.80 2yqqA13 VAL 13 HB -0.00 0.24 -0.02 -0.04 2.12 2.29 2yqqA13 VAL 13 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 2yqqA13 VAL 13 HG23 -0.00 0.04 -0.01 -0.04 0.95 0.94 2yqqA13 VAL 14 H -0.00 0.19 0.07 -0.55 8.24 7.94 2yqqA13 VAL 14 HA -0.01 0.21 0.78 -0.75 4.13 4.35 2yqqA13 VAL 14 HB -0.00 -0.13 -0.28 -0.04 2.12 1.67 2yqqA13 VAL 14 HG13 -0.01 0.03 -0.21 -0.04 0.97 0.74 2yqqA13 VAL 14 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 2yqqA13 CYS 15 H -0.00 0.36 0.12 -0.55 8.50 8.43 2yqqA13 CYS 15 HA 0.03 0.33 0.29 -0.75 4.58 4.47 2yqqA13 CYS 15 HB2 0.03 0.29 0.17 -0.04 2.97 3.42 2yqqA13 CYS 15 HB3 0.03 -0.35 0.29 -0.04 2.97 2.90 2yqqA13 VAL 16 H 0.03 0.41 0.29 -0.55 8.24 8.42 2yqqA13 VAL 16 HA 0.02 0.16 0.48 -0.75 4.13 4.04 2yqqA13 VAL 16 HB 0.03 0.03 0.20 -0.04 2.12 2.34 2yqqA13 VAL 16 HG13 0.01 0.03 0.10 -0.04 0.97 1.06 2yqqA13 VAL 16 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 2yqqA13 ILE 17 H 0.04 -0.25 -0.91 -0.55 8.25 6.58 2yqqA13 ILE 17 HA 0.04 0.32 0.93 -0.75 4.18 4.71 2yqqA13 ILE 17 HB 0.07 -0.23 0.11 -0.04 1.89 1.79 2yqqA13 ILE 17 HG12 0.07 -0.10 -0.22 -0.04 1.49 1.20 2yqqA13 ILE 17 HG13 0.09 0.09 -0.03 -0.04 1.21 1.31 2yqqA13 ILE 17 HG23 0.04 0.02 -0.03 -0.04 0.93 0.92 2yqqA13 ILE 17 HD13 0.07 0.07 -0.14 -0.04 0.88 0.83 2yqqA13 CYS 18 H 0.04 -0.12 0.09 -0.55 8.50 7.97 2yqqA13 CYS 18 HA 0.02 0.30 0.84 -0.75 4.58 5.00 2yqqA13 CYS 18 HB2 0.03 0.09 0.06 -0.04 2.97 3.11 2yqqA13 CYS 18 HB3 0.04 -0.02 -0.01 -0.04 2.97 2.93 2yqqA13 LEU 19 H 0.03 -0.06 0.03 -0.55 8.37 7.82 2yqqA13 LEU 19 HA 0.01 0.13 0.20 -0.75 4.35 3.94 2yqqA13 LEU 19 HB2 0.01 0.24 -0.19 -0.04 1.64 1.66 2yqqA13 LEU 19 HB3 0.01 -0.06 0.18 -0.04 1.64 1.73 2yqqA13 LEU 19 HG 0.01 0.03 -0.10 -0.04 1.64 1.54 2yqqA13 LEU 19 HD13 0.02 -0.07 -0.42 -0.04 0.93 0.42 2yqqA13 LEU 19 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2yqqA13 GLU 20 H 0.01 -0.05 0.08 -0.55 8.60 8.10 2yqqA13 GLU 20 HA -0.00 0.27 0.85 -0.75 4.29 4.66 2yqqA13 GLU 20 HB2 0.01 -0.14 -0.08 -0.04 2.09 1.84 2yqqA13 GLU 20 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 2yqqA13 GLU 20 HG2 0.01 0.23 -0.21 -0.04 2.34 2.33 2yqqA13 GLU 20 HG3 0.02 -0.04 -0.44 -0.04 2.34 1.84 2yqqA13 LYS 21 H -0.02 0.17 0.10 -0.55 8.42 8.11 2yqqA13 LYS 21 HA -0.04 0.11 0.35 -0.75 4.32 3.98 2yqqA13 LYS 21 HB2 -0.03 -0.06 0.16 -0.04 1.87 1.90 2yqqA13 LYS 21 HB3 -0.06 0.08 0.00 -0.04 1.79 1.77 2yqqA13 LYS 21 HG2 -0.04 0.07 0.04 -0.04 1.46 1.48 2yqqA13 LYS 21 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.45 2yqqA13 LYS 21 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 2yqqA13 LYS 21 HD3 -0.02 -0.04 0.05 -0.04 1.68 1.63 2yqqA13 LYS 21 HE2 -0.04 0.00 0.00 -0.04 2.99 2.91 2yqqA13 LYS 21 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 2yqqA13 PRO 22 HA -0.09 -0.14 0.30 -0.51 4.44 3.99 2yqqA13 PRO 22 HB2 -0.12 0.16 -0.04 -0.04 2.28 2.24 2yqqA13 PRO 22 HB3 -0.05 -0.19 -0.06 -0.04 2.02 1.68 2yqqA13 PRO 22 HG2 -0.07 0.07 0.14 -0.04 2.03 2.12 2yqqA13 PRO 22 HG3 -0.04 0.14 0.09 -0.04 2.03 2.18 2yqqA13 PRO 22 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 2yqqA13 PRO 22 HD3 -0.03 -0.02 0.18 -0.04 3.65 3.73 2yqqA13 LYS 23 H -0.23 0.06 0.28 -0.55 8.42 7.97 2yqqA13 LYS 23 HA -0.38 0.09 0.54 -0.75 4.32 3.82 2yqqA13 LYS 23 HB2 -0.56 0.17 0.31 -0.04 1.87 1.74 2yqqA13 LYS 23 HB3 -1.20 -0.03 0.08 -0.04 1.79 0.61 2yqqA13 LYS 23 HG2 -0.25 -0.01 0.05 -0.04 1.46 1.22 2yqqA13 LYS 23 HG3 -0.18 0.06 0.09 -0.04 1.46 1.39 2yqqA13 LYS 23 HD2 0.02 0.08 0.06 -0.04 1.69 1.81 2yqqA13 LYS 23 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.60 2yqqA13 LYS 23 HE2 -0.04 0.01 0.01 -0.04 2.99 2.94 2yqqA13 LYS 23 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 2yqqA13 TYR 24 H -0.53 0.32 0.19 -0.55 8.29 7.73 2yqqA13 TYR 24 HA -0.23 0.21 0.83 -0.75 4.56 4.62 2yqqA13 TYR 24 HB2 -0.95 -0.00 -0.05 -0.04 3.06 2.01 2yqqA13 TYR 24 HB3 -0.20 -0.01 0.12 -0.04 2.98 2.86 2yqqA13 TYR 24 HD2 -0.29 0.13 0.03 -0.04 7.15 6.98 2yqqA13 TYR 24 HE2 -0.02 0.00 0.04 -0.04 6.85 6.83 2yqqA13 ARG 25 H -0.01 0.21 0.13 -0.55 8.46 8.24 2yqqA13 ARG 25 HA 0.04 0.32 0.92 -0.75 4.34 4.86 2yqqA13 ARG 25 HB2 -0.01 -0.01 -0.12 -0.04 1.90 1.71 2yqqA13 ARG 25 HB3 0.02 -0.02 -0.23 -0.04 1.80 1.52 2yqqA13 ARG 25 HG2 -0.01 -0.02 -0.75 -0.04 1.67 0.85 2yqqA13 ARG 25 HG3 -0.06 -0.00 -0.48 -0.04 1.67 1.08 2yqqA13 ARG 25 HD2 -0.00 0.08 -0.28 -0.04 3.22 2.97 2yqqA13 ARG 25 HD3 -0.02 0.00 -0.24 -0.04 3.22 2.92 2yqqA13 CYS 26 H 0.13 0.40 0.21 -0.55 8.50 8.70 2yqqA13 CYS 26 HA -0.01 0.18 0.47 -0.75 4.58 4.46 2yqqA13 CYS 26 HB2 0.14 0.15 0.13 -0.04 2.97 3.35 2yqqA13 CYS 26 HB3 0.10 -0.32 0.24 -0.04 2.97 2.95 2yqqA13 PRO 27 HA 0.03 0.14 0.34 -0.51 4.44 4.44 2yqqA13 PRO 27 HB2 0.02 0.05 0.12 -0.04 2.28 2.43 2yqqA13 PRO 27 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 2yqqA13 PRO 27 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 2yqqA13 PRO 27 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 2yqqA13 PRO 27 HD2 -0.09 0.01 0.21 -0.04 3.68 3.78 2yqqA13 PRO 27 HD3 -0.09 0.26 0.26 -0.04 3.65 4.04 2yqqA13 ALA 28 H 0.10 -0.20 -1.09 -0.55 8.40 6.67 2yqqA13 ALA 28 HA 0.06 0.28 0.89 -0.75 4.34 4.82 2yqqA13 ALA 28 HB3 0.12 0.02 -0.03 -0.04 1.41 1.47 2yqqA13 CYS 29 H 0.15 0.03 0.02 -0.55 8.50 8.15 2yqqA13 CYS 29 HA 0.07 0.13 0.58 -0.75 4.58 4.60 2yqqA13 CYS 29 HB2 0.09 0.10 -0.06 -0.04 2.97 3.06 2yqqA13 CYS 29 HB3 0.12 0.07 -0.19 -0.04 2.97 2.94 2yqqA13 ARG 30 H 0.08 -0.07 -0.14 -0.55 8.46 7.77 2yqqA13 ARG 30 HA 0.04 0.19 0.25 -0.75 4.34 4.07 2yqqA13 ARG 30 HB2 0.03 0.25 0.27 -0.04 1.90 2.40 2yqqA13 ARG 30 HB3 0.02 -0.06 0.08 -0.04 1.80 1.79 2yqqA13 ARG 30 HG2 0.04 -0.02 -0.74 -0.04 1.67 0.91 2yqqA13 ARG 30 HG3 0.02 -0.00 -0.19 -0.04 1.67 1.46 2yqqA13 ARG 30 HD2 0.02 -0.06 -0.11 -0.04 3.22 3.03 2yqqA13 ARG 30 HD3 0.03 0.12 -0.14 -0.04 3.22 3.19 2yqqA13 VAL 31 H 0.03 -0.11 0.09 -0.55 8.24 7.71 2yqqA13 VAL 31 HA 0.00 0.34 0.82 -0.75 4.13 4.53 2yqqA13 VAL 31 HB -0.06 0.06 -0.01 -0.04 2.12 2.07 2yqqA13 VAL 31 HG13 -0.01 0.05 -0.17 -0.04 0.97 0.80 2yqqA13 VAL 31 HG23 -0.31 -0.05 -0.05 -0.04 0.95 0.50 2yqqA13 PRO 32 HA -0.03 0.19 0.42 -0.51 4.44 4.52 2yqqA13 PRO 32 HB2 -0.00 -0.16 -0.41 -0.04 2.28 1.67 2yqqA13 PRO 32 HB3 -0.02 0.18 -0.16 -0.04 2.02 1.98 2yqqA13 PRO 32 HG2 0.01 -0.26 0.09 -0.04 2.03 1.82 2yqqA13 PRO 32 HG3 -0.00 0.12 -0.19 -0.04 2.03 1.93 2yqqA13 PRO 32 HD2 -0.00 0.07 0.20 -0.04 3.68 3.90 2yqqA13 PRO 32 HD3 0.00 0.27 0.13 -0.04 3.65 4.00 2yqqA13 TYR 33 H -0.10 0.73 0.30 -0.55 8.29 8.68 2yqqA13 TYR 33 HA 0.04 -0.08 0.76 -0.75 4.56 4.53 2yqqA13 TYR 33 HB2 0.11 -0.07 -0.10 -0.04 3.06 2.96 2yqqA13 TYR 33 HB3 0.04 0.05 -0.35 -0.04 2.98 2.68 2yqqA13 TYR 33 HD2 0.04 -0.04 -0.63 -0.04 7.15 6.47 2yqqA13 TYR 33 HE2 -0.09 0.00 -0.41 -0.04 6.85 6.31 2yqqA13 CYS 34 H 0.16 0.05 0.13 -0.55 8.50 8.29 2yqqA13 CYS 34 HA -0.04 -0.14 0.64 -0.75 4.58 4.28 2yqqA13 CYS 34 HB2 0.07 0.08 0.05 -0.04 2.97 3.13 2yqqA13 CYS 34 HB3 0.03 0.14 0.03 -0.04 2.97 3.14 2yqqA13 SER 35 H 0.25 -0.01 0.09 -0.55 8.46 8.24 2yqqA13 SER 35 HA 0.37 0.35 0.89 -0.75 4.49 5.34 2yqqA13 SER 35 HB2 0.13 -0.06 0.06 -0.04 3.95 4.04 2yqqA13 SER 35 HB3 0.13 -0.09 0.17 -0.04 3.93 4.10 2yqqA13 VAL 36 H 0.12 0.23 0.12 -0.55 8.24 8.16 2yqqA13 VAL 36 HA -0.05 0.14 0.34 -0.75 4.13 3.80 2yqqA13 VAL 36 HB 0.05 -0.04 0.12 -0.04 2.12 2.21 2yqqA13 VAL 36 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 2yqqA13 VAL 36 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 2yqqA13 VAL 37 H 0.07 0.11 -0.10 -0.55 8.24 7.77 2yqqA13 VAL 37 HA 0.03 0.11 0.33 -0.75 4.13 3.84 2yqqA13 VAL 37 HB 0.07 -0.14 0.06 -0.04 2.12 2.07 2yqqA13 VAL 37 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 2yqqA13 VAL 37 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 2yqqA13 CYS 38 H 0.10 0.05 -0.22 -0.55 8.50 7.88 2yqqA13 CYS 38 HA 0.06 0.08 0.34 -0.75 4.58 4.32 2yqqA13 CYS 38 HB2 0.18 -0.00 0.10 -0.04 2.97 3.21 2yqqA13 CYS 38 HB3 0.14 0.04 -0.00 -0.04 2.97 3.10 2yqqA13 PHE 39 H 0.10 0.27 -0.37 -0.55 8.34 7.79 2yqqA13 PHE 39 HA -0.06 -0.00 0.39 -0.75 4.62 4.20 2yqqA13 PHE 39 HB2 -0.97 -0.03 -0.02 -0.04 3.15 2.09 2yqqA13 PHE 39 HB3 -0.38 0.10 0.17 -0.04 3.06 2.90 2yqqA13 PHE 39 HD2 -0.12 -0.03 -0.04 -0.04 7.28 7.05 2yqqA13 PHE 39 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 2yqqA13 PHE 39 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 2yqqA13 ARG 40 H -0.02 0.64 -0.14 -0.55 8.46 8.39 2yqqA13 ARG 40 HA -0.32 0.02 0.37 -0.75 4.34 3.65 2yqqA13 ARG 40 HB2 -0.04 0.14 0.24 -0.04 1.90 2.19 2yqqA13 ARG 40 HB3 -0.08 -0.01 -0.00 -0.04 1.80 1.67 2yqqA13 ARG 40 HG2 -0.04 -0.02 -0.06 -0.04 1.67 1.51 2yqqA13 ARG 40 HG3 0.00 -0.03 -0.31 -0.04 1.67 1.29 2yqqA13 ARG 40 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.16 2yqqA13 ARG 40 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 2yqqA13 LYS 41 H -0.04 0.33 0.01 -0.55 8.42 8.17 2yqqA13 LYS 41 HA -0.06 0.03 0.32 -0.75 4.32 3.85 2yqqA13 LYS 41 HB2 0.01 0.06 0.07 -0.04 1.87 1.96 2yqqA13 LYS 41 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 2yqqA13 LYS 41 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 2yqqA13 LYS 41 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 2yqqA13 LYS 41 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.56 2yqqA13 LYS 41 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2yqqA13 LYS 41 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 2yqqA13 LYS 41 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2yqqA13 HIS 42 H 0.01 0.23 -0.62 -0.55 8.41 7.48 2yqqA13 HIS 42 HA -0.05 0.06 0.40 -0.75 4.63 4.29 2yqqA13 HIS 42 HB2 0.01 -0.02 0.02 -0.04 3.26 3.23 2yqqA13 HIS 42 HB3 -0.07 0.09 0.16 -0.04 3.20 3.34 2yqqA13 HIS 42 HD2 -0.09 0.05 0.05 -0.04 6.97 6.94 2yqqA13 HIS 42 HE1 0.05 0.00 -0.09 -0.04 7.75 7.67 2yqqA13 LYS 43 H -0.45 0.76 0.14 -0.55 8.42 8.32 2yqqA13 LYS 43 HA -0.62 -0.08 0.37 -0.75 4.32 3.23 2yqqA13 LYS 43 HB2 -1.05 0.07 0.18 -0.04 1.87 1.02 2yqqA13 LYS 43 HB3 -0.41 0.07 0.07 -0.04 1.79 1.48 2yqqA13 LYS 43 HG2 -0.22 0.03 -0.05 -0.04 1.46 1.18 2yqqA13 LYS 43 HG3 -0.24 -0.04 0.09 -0.04 1.46 1.22 2yqqA13 LYS 43 HD2 -0.15 -0.05 0.00 -0.04 1.69 1.45 2yqqA13 LYS 43 HD3 -0.36 -0.01 -0.02 -0.04 1.68 1.25 2yqqA13 LYS 43 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 2yqqA13 LYS 43 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2yqqA13 GLU 44 H -0.24 0.34 -0.76 -0.55 8.60 7.40 2yqqA13 GLU 44 HA -0.13 -0.06 0.33 -0.75 4.29 3.68 2yqqA13 GLU 44 HB2 -0.10 0.28 0.15 -0.04 2.09 2.37 2yqqA13 GLU 44 HB3 -0.08 -0.08 0.02 -0.04 1.99 1.81 2yqqA13 GLU 44 HG2 -0.12 0.10 -0.02 -0.04 2.34 2.25 2yqqA13 GLU 44 HG3 -0.07 -0.05 0.06 -0.04 2.34 2.24 2yqqA13 GLN 45 H -0.19 0.62 -0.12 -0.55 8.47 8.24 2yqqA13 GLN 45 HA -0.09 0.19 0.85 -0.75 4.36 4.56 2yqqA13 GLN 45 HB2 -0.04 -0.04 0.16 -0.04 2.15 2.19 2yqqA13 GLN 45 HB3 -0.06 -0.03 -0.05 -0.04 2.02 1.84 2yqqA13 GLN 45 HG2 -0.07 0.16 0.03 -0.04 2.40 2.47 2yqqA13 GLN 45 HG3 -0.02 -0.07 0.01 -0.04 2.39 2.27 2yqqA13 GLN 45 HE21 -0.04 0.09 0.02 -0.04 6.97 7.00 2yqqA13 GLN 45 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.58 2yqqA13 CYS 46 H -0.32 0.47 -0.26 -0.55 8.50 7.84 2yqqA13 CYS 46 HA -0.26 -0.06 0.31 -0.75 4.58 3.81 2yqqA13 CYS 46 HB2 -1.16 -0.10 -0.10 -0.04 2.97 1.58 2yqqA13 CYS 46 HB3 -0.29 0.17 0.20 -0.04 2.97 3.01 2yqqA13 ASN 47 H 0.03 0.15 0.23 -0.55 8.53 8.39 2yqqA13 ASN 47 HA 0.00 0.19 0.92 -0.75 4.76 5.12 2yqqA13 ASN 47 HB2 -0.00 0.10 0.06 -0.04 2.88 3.00 2yqqA13 ASN 47 HB3 0.02 -0.06 0.23 -0.04 2.79 2.95 2yqqA13 ASN 47 HD21 0.00 -0.05 0.01 -0.04 7.03 6.94 2yqqA13 ASN 47 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 2yqqA13 PRO 48 HA 0.06 0.04 0.26 -0.51 4.44 4.30 2yqqA13 PRO 48 HB2 0.04 0.01 -0.10 -0.04 2.28 2.19 2yqqA13 PRO 48 HB3 0.06 -0.10 -0.22 -0.04 2.02 1.72 2yqqA13 PRO 48 HG2 0.02 0.00 -0.07 -0.04 2.03 1.94 2yqqA13 PRO 48 HG3 0.03 0.04 -0.03 -0.04 2.03 2.03 2yqqA13 PRO 48 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 2yqqA13 PRO 48 HD3 0.03 0.21 -0.08 -0.04 3.65 3.78 2yqqA13 GLU 49 H 0.03 0.22 -0.01 -0.55 8.60 8.29 2yqqA13 GLU 49 HA 0.02 0.21 0.87 -0.75 4.29 4.64 2yqqA13 GLU 49 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 2yqqA13 GLU 49 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 2yqqA13 GLU 49 HG2 0.03 0.11 -0.25 -0.04 2.34 2.19 2yqqA13 GLU 49 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.29 2yqqA13 THR 50 H 0.02 0.23 -0.11 -0.55 8.28 7.87 2yqqA13 THR 50 HA 0.02 0.05 0.42 -0.75 4.39 4.13 2yqqA13 THR 50 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 2yqqA13 THR 50 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 2yqqA13 SER 51 H 0.01 0.40 0.21 -0.55 8.46 8.53 2yqqA13 SER 51 HA 0.01 0.18 0.85 -0.75 4.49 4.78 2yqqA13 SER 51 HB2 0.01 -0.00 -0.12 -0.04 3.95 3.79 2yqqA13 SER 51 HB3 0.01 0.04 0.14 -0.04 3.93 4.07 2yqqA13 GLY 52 H 0.01 0.09 -0.29 -0.55 8.43 7.69 2yqqA13 GLY 52 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 2yqqA13 GLY 52 HA3 0.01 0.21 0.89 -0.51 4.01 4.60 2yqqA13 PRO 53 HA 0.01 0.09 0.39 -0.51 4.44 4.42 2yqqA13 PRO 53 HB2 0.01 0.05 0.14 -0.04 2.28 2.45 2yqqA13 PRO 53 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2yqqA13 PRO 53 HG2 0.01 0.05 0.14 -0.04 2.03 2.19 2yqqA13 PRO 53 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 2yqqA13 PRO 53 HD2 0.01 0.13 0.14 -0.04 3.68 3.91 2yqqA13 PRO 53 HD3 0.01 -0.03 0.10 -0.04 3.65 3.69 2yqqA13 SER 54 H 0.01 0.35 0.23 -0.55 8.46 8.51 2yqqA13 SER 54 HA 0.01 0.16 0.92 -0.75 4.49 4.83 2yqqA13 SER 54 HB2 0.01 -0.00 -0.06 -0.04 3.95 3.85 2yqqA13 SER 54 HB3 0.01 0.04 0.21 -0.04 3.93 4.14 2yqqA13 SER 55 H 0.01 0.36 0.05 -0.55 8.46 8.33 2yqqA13 SER 55 HA 0.01 0.07 0.51 -0.75 4.49 4.32 2yqqA13 SER 55 HB2 0.01 -0.01 -0.19 -0.04 3.95 3.72 2yqqA13 SER 55 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 2yqqA13 GLY 56 H 0.01 0.09 0.05 -0.55 8.43 8.02 2yqqA13 GLY 56 HA2 0.00 0.16 0.36 -0.51 4.01 4.03 2yqqA13 GLY 56 HA3 0.00 0.04 0.20 -0.51 4.01 3.75