============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 8 1.000 -2.797 9.243 6.356 -99.200 -91.000 HIS 28 0.900 -9.671 0.668 12.644 -99.200 -91.000 TYR 30 0.840 -5.738 -2.131 9.222 -99.200 -91.000 TYR 50 0.840 -4.675 -10.211 15.709 -99.200 -91.000 HIS 58 0.900 -14.331 -7.174 12.749 -99.200 -91.000 HIS 79 0.900 2.902 15.880 5.460 -99.200 -91.000 HIS 84 0.900 10.129 17.240 -5.906 -99.200 -91.000 HIS 86 0.900 11.999 24.886 -8.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu4A12 GLY 1 HA2 -0.02 -0.06 0.18 -0.51 4.01 3.59 2yu4A12 GLY 1 HA3 -0.01 -0.08 0.16 -0.51 4.01 3.57 2yu4A12 SER 2 H -0.01 0.09 0.07 -0.55 8.46 8.06 2yu4A12 SER 2 HA -0.00 -0.07 0.41 -0.75 4.49 4.07 2yu4A12 SER 2 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 2yu4A12 SER 2 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2yu4A12 SER 3 H -0.00 0.05 0.29 -0.55 8.46 8.25 2yu4A12 SER 3 HA 0.00 -0.02 0.33 -0.75 4.49 4.05 2yu4A12 SER 3 HB2 0.00 0.20 0.02 -0.04 3.95 4.12 2yu4A12 SER 3 HB3 0.00 -0.07 0.14 -0.04 3.93 3.96 2yu4A12 GLY 4 H 0.00 0.16 0.10 -0.55 8.43 8.14 2yu4A12 GLY 4 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 2yu4A12 GLY 4 HA3 -0.01 0.14 0.82 -0.51 4.01 4.44 2yu4A12 SER 5 H -0.02 0.06 0.11 -0.55 8.46 8.06 2yu4A12 SER 5 HA 0.01 0.21 0.95 -0.75 4.49 4.91 2yu4A12 SER 5 HB2 -0.01 0.13 -0.05 -0.04 3.95 3.98 2yu4A12 SER 5 HB3 0.00 0.01 0.02 -0.04 3.93 3.93 2yu4A12 SER 6 H -0.05 -0.07 0.09 -0.55 8.46 7.88 2yu4A12 SER 6 HA -0.14 0.05 0.29 -0.75 4.49 3.94 2yu4A12 SER 6 HB2 -0.07 -0.01 -0.23 -0.04 3.95 3.61 2yu4A12 SER 6 HB3 -0.14 0.19 -0.06 -0.04 3.93 3.88 2yu4A12 GLY 7 H -0.30 0.09 0.15 -0.55 8.43 7.81 2yu4A12 GLY 7 HA2 -0.22 0.02 0.31 -0.51 4.01 3.61 2yu4A12 GLY 7 HA3 -0.12 0.19 0.75 -0.51 4.01 4.33 2yu4A12 PHE 8 H 0.11 0.22 0.13 -0.55 8.34 8.25 2yu4A12 PHE 8 HA -0.03 0.17 0.80 -0.75 4.62 4.81 2yu4A12 PHE 8 HB2 -0.02 0.01 0.10 -0.04 3.15 3.21 2yu4A12 PHE 8 HB3 -0.01 -0.06 -0.06 -0.04 3.06 2.88 2yu4A12 PHE 8 HD2 -0.04 -0.06 -0.17 -0.04 7.28 6.98 2yu4A12 PHE 8 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.22 2yu4A12 PHE 8 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 2yu4A12 THR 9 H 0.03 0.24 0.05 -0.55 8.28 8.05 2yu4A12 THR 9 HA 0.06 0.30 0.92 -0.75 4.39 4.92 2yu4A12 THR 9 HB 0.02 0.03 -0.25 -0.04 4.32 4.09 2yu4A12 THR 9 HG23 0.02 0.03 -0.31 -0.04 1.22 0.91 2yu4A12 CYS 10 H 0.05 0.73 0.22 -0.55 8.50 8.95 2yu4A12 CYS 10 HA 0.08 0.20 0.68 -0.75 4.58 4.79 2yu4A12 CYS 10 HB2 0.06 0.08 0.06 -0.04 2.97 3.12 2yu4A12 CYS 10 HB3 0.04 -0.14 0.17 -0.04 2.97 2.99 2yu4A12 PRO 11 HA 0.02 0.17 0.38 -0.51 4.44 4.50 2yu4A12 PRO 11 HB2 0.01 0.19 0.01 -0.04 2.28 2.44 2yu4A12 PRO 11 HB3 0.02 0.06 0.13 -0.04 2.02 2.18 2yu4A12 PRO 11 HG2 0.06 -0.03 -0.05 -0.04 2.03 1.97 2yu4A12 PRO 11 HG3 0.12 0.05 0.03 -0.04 2.03 2.19 2yu4A12 PRO 11 HD2 0.14 -0.10 0.30 -0.04 3.68 3.98 2yu4A12 PRO 11 HD3 0.09 0.34 0.30 -0.04 3.65 4.34 2yu4A12 ILE 12 H 0.02 -0.16 -0.50 -0.55 8.25 7.06 2yu4A12 ILE 12 HA -0.02 0.32 0.79 -0.75 4.18 4.51 2yu4A12 ILE 12 HB -0.02 -0.26 0.13 -0.04 1.89 1.69 2yu4A12 ILE 12 HG12 -0.12 0.15 -0.06 -0.04 1.49 1.42 2yu4A12 ILE 12 HG13 -0.08 -0.09 -0.12 -0.04 1.21 0.88 2yu4A12 ILE 12 HG23 -0.05 0.03 -0.10 -0.04 0.93 0.77 2yu4A12 ILE 12 HD13 -0.18 -0.01 -0.09 -0.04 0.88 0.56 2yu4A12 THR 13 H 0.00 -0.08 0.05 -0.55 8.28 7.70 2yu4A12 THR 13 HA -0.00 0.18 0.41 -0.75 4.39 4.23 2yu4A12 THR 13 HB 0.01 0.10 0.01 -0.04 4.32 4.40 2yu4A12 THR 13 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 2yu4A12 LYS 14 H 0.01 0.03 -0.40 -0.55 8.42 7.51 2yu4A12 LYS 14 HA 0.01 0.17 0.25 -0.75 4.32 4.00 2yu4A12 LYS 14 HB2 0.01 0.17 0.15 -0.04 1.87 2.16 2yu4A12 LYS 14 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 2yu4A12 LYS 14 HG2 0.00 0.15 -0.66 -0.04 1.46 0.91 2yu4A12 LYS 14 HG3 0.01 -0.03 -0.13 -0.04 1.46 1.27 2yu4A12 LYS 14 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.55 2yu4A12 LYS 14 HD3 0.01 0.23 -0.22 -0.04 1.68 1.65 2yu4A12 LYS 14 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2yu4A12 LYS 14 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 2yu4A12 GLU 15 H 0.02 -0.06 -0.06 -0.55 8.60 7.95 2yu4A12 GLU 15 HA 0.02 0.24 0.70 -0.75 4.29 4.50 2yu4A12 GLU 15 HB2 0.02 -0.04 -0.07 -0.04 2.09 1.96 2yu4A12 GLU 15 HB3 0.02 -0.06 0.15 -0.04 1.99 2.06 2yu4A12 GLU 15 HG2 0.01 0.32 -0.48 -0.04 2.34 2.15 2yu4A12 GLU 15 HG3 0.01 0.04 -0.42 -0.04 2.34 1.94 2yu4A12 GLU 16 H 0.03 0.15 0.15 -0.55 8.60 8.38 2yu4A12 GLU 16 HA 0.06 0.31 0.64 -0.75 4.29 4.55 2yu4A12 GLU 16 HB2 0.04 0.02 0.16 -0.04 2.09 2.26 2yu4A12 GLU 16 HB3 0.04 -0.04 0.02 -0.04 1.99 1.97 2yu4A12 GLU 16 HG2 0.09 0.05 0.24 -0.04 2.34 2.67 2yu4A12 GLU 16 HG3 0.07 0.02 0.08 -0.04 2.34 2.47 2yu4A12 MET 17 H 0.09 0.48 0.26 -0.55 8.47 8.76 2yu4A12 MET 17 HA 0.03 0.04 0.88 -0.75 4.52 4.71 2yu4A12 MET 17 HB2 0.06 0.09 -0.08 -0.04 2.15 2.17 2yu4A12 MET 17 HB3 0.02 -0.12 -0.17 -0.04 2.03 1.72 2yu4A12 MET 17 HG2 0.06 0.00 -0.27 -0.04 2.63 2.38 2yu4A12 MET 17 HG3 0.11 0.09 -0.48 -0.04 2.56 2.23 2yu4A12 MET 17 HE3 0.09 0.05 -0.29 -0.04 2.10 1.90 2yu4A12 LYS 18 H 0.00 -0.07 0.16 -0.55 8.42 7.97 2yu4A12 LYS 18 HA -0.02 0.29 0.94 -0.75 4.32 4.78 2yu4A12 LYS 18 HB2 -0.00 -0.08 0.06 -0.04 1.87 1.81 2yu4A12 LYS 18 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 2yu4A12 LYS 18 HG2 0.01 -0.07 -0.34 -0.04 1.46 1.01 2yu4A12 LYS 18 HG3 0.01 0.03 -0.06 -0.04 1.46 1.40 2yu4A12 LYS 18 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2yu4A12 LYS 18 HD3 0.02 0.08 -0.19 -0.04 1.68 1.54 2yu4A12 LYS 18 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 2yu4A12 LYS 18 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2yu4A12 LYS 19 H -0.01 -0.17 0.11 -0.55 8.42 7.80 2yu4A12 LYS 19 HA -0.04 0.36 0.96 -0.75 4.32 4.85 2yu4A12 LYS 19 HB2 -0.01 -0.21 0.23 -0.04 1.87 1.85 2yu4A12 LYS 19 HB3 -0.01 0.04 0.14 -0.04 1.79 1.92 2yu4A12 LYS 19 HG2 -0.02 0.08 0.02 -0.04 1.46 1.51 2yu4A12 LYS 19 HG3 -0.02 0.10 -0.24 -0.04 1.46 1.26 2yu4A12 LYS 19 HD2 -0.00 -0.15 0.04 -0.04 1.69 1.53 2yu4A12 LYS 19 HD3 -0.01 0.06 -0.00 -0.04 1.68 1.69 2yu4A12 LYS 19 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.99 2yu4A12 LYS 19 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 2yu4A12 PRO 20 HA -0.04 0.16 0.45 -0.51 4.44 4.50 2yu4A12 PRO 20 HB2 -0.12 -0.01 -0.08 -0.04 2.28 2.03 2yu4A12 PRO 20 HB3 -0.17 0.04 -0.08 -0.04 2.02 1.76 2yu4A12 PRO 20 HG2 -0.11 0.10 0.12 -0.04 2.03 2.10 2yu4A12 PRO 20 HG3 -0.23 0.08 -0.25 -0.04 2.03 1.59 2yu4A12 PRO 20 HD2 -0.08 0.19 0.16 -0.04 3.68 3.91 2yu4A12 PRO 20 HD3 -0.11 0.14 -0.40 -0.04 3.65 3.24 2yu4A12 VAL 21 H -0.01 0.66 0.41 -0.55 8.24 8.75 2yu4A12 VAL 21 HA -0.01 0.23 1.19 -0.75 4.13 4.78 2yu4A12 VAL 21 HB 0.03 0.05 -0.03 -0.04 2.12 2.13 2yu4A12 VAL 21 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 2yu4A12 VAL 21 HG23 0.09 -0.05 -0.07 -0.04 0.95 0.88 2yu4A12 LYS 22 H -0.02 0.33 0.22 -0.55 8.42 8.39 2yu4A12 LYS 22 HA -0.08 0.35 0.96 -0.75 4.32 4.80 2yu4A12 LYS 22 HB2 -0.04 -0.14 0.01 -0.04 1.87 1.66 2yu4A12 LYS 22 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.67 2yu4A12 LYS 22 HG2 -0.04 0.04 0.05 -0.04 1.46 1.47 2yu4A12 LYS 22 HG3 -0.05 0.10 0.05 -0.04 1.46 1.52 2yu4A12 LYS 22 HD2 -0.03 0.04 0.03 -0.04 1.69 1.68 2yu4A12 LYS 22 HD3 -0.03 -0.15 -0.03 -0.04 1.68 1.43 2yu4A12 LYS 22 HE2 -0.02 -0.09 -0.30 -0.04 2.99 2.54 2yu4A12 LYS 22 HE3 -0.02 0.18 -0.10 -0.04 2.99 3.00 2yu4A12 ASN 23 H -0.02 0.46 0.13 -0.55 8.53 8.55 2yu4A12 ASN 23 HA 0.05 0.37 0.82 -0.75 4.76 5.25 2yu4A12 ASN 23 HB2 0.16 0.08 0.05 -0.04 2.88 3.12 2yu4A12 ASN 23 HB3 0.07 -0.39 0.09 -0.04 2.79 2.52 2yu4A12 ASN 23 HD21 0.21 -0.02 0.01 -0.04 7.03 7.19 2yu4A12 ASN 23 HD22 0.14 -0.00 0.11 -0.04 7.74 7.95 2yu4A12 LYS 24 H 0.03 0.49 0.34 -0.55 8.42 8.73 2yu4A12 LYS 24 HA -0.01 0.19 0.59 -0.75 4.32 4.34 2yu4A12 LYS 24 HB2 0.01 -0.08 0.09 -0.04 1.87 1.86 2yu4A12 LYS 24 HB3 0.00 0.03 0.08 -0.04 1.79 1.85 2yu4A12 LYS 24 HG2 0.01 0.01 -0.17 -0.04 1.46 1.27 2yu4A12 LYS 24 HG3 0.01 -0.09 0.00 -0.04 1.46 1.35 2yu4A12 LYS 24 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2yu4A12 LYS 24 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.54 2yu4A12 LYS 24 HE2 0.01 0.04 -0.17 -0.04 2.99 2.83 2yu4A12 LYS 24 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2yu4A12 VAL 25 H 0.02 -0.07 0.02 -0.55 8.24 7.66 2yu4A12 VAL 25 HA -0.02 0.19 0.57 -0.75 4.13 4.11 2yu4A12 VAL 25 HB 0.06 -0.17 0.23 -0.04 2.12 2.19 2yu4A12 VAL 25 HG13 0.01 0.03 -0.00 -0.04 0.97 0.97 2yu4A12 VAL 25 HG23 0.07 0.00 0.10 -0.04 0.95 1.09 2yu4A12 CYS 26 H -0.03 -0.06 0.02 -0.55 8.50 7.88 2yu4A12 CYS 26 HA -0.23 0.22 0.65 -0.75 4.58 4.47 2yu4A12 CYS 26 HB2 -0.16 0.01 0.09 -0.04 2.97 2.87 2yu4A12 CYS 26 HB3 0.06 -0.14 0.18 -0.04 2.97 3.02 2yu4A12 GLY 27 H -0.02 -0.09 0.04 -0.55 8.43 7.82 2yu4A12 GLY 27 HA2 -0.05 0.34 0.34 -0.51 4.01 4.13 2yu4A12 GLY 27 HA3 -0.09 0.24 0.85 -0.51 4.01 4.50 2yu4A12 HIS 28 H -0.05 -0.07 -0.00 -0.55 8.41 7.74 2yu4A12 HIS 28 HA -0.13 0.14 0.35 -0.75 4.63 4.23 2yu4A12 HIS 28 HB2 0.04 -0.11 0.09 -0.04 3.26 3.24 2yu4A12 HIS 28 HB3 -0.48 0.05 0.06 -0.04 3.20 2.79 2yu4A12 HIS 28 HD2 -0.04 0.04 0.04 -0.04 6.97 6.96 2yu4A12 HIS 28 HE1 0.07 0.03 -0.03 -0.04 7.75 7.78 2yu4A12 THR 29 H -0.29 0.19 0.20 -0.55 8.28 7.83 2yu4A12 THR 29 HA -0.34 0.41 0.98 -0.75 4.39 4.68 2yu4A12 THR 29 HB -0.08 -0.02 -0.10 -0.04 4.32 4.08 2yu4A12 THR 29 HG23 -0.08 -0.02 -0.27 -0.04 1.22 0.81 2yu4A12 TYR 30 H -0.13 0.55 0.32 -0.55 8.29 8.48 2yu4A12 TYR 30 HA 0.02 0.18 0.78 -0.75 4.56 4.78 2yu4A12 TYR 30 HB2 -0.00 0.06 -0.01 -0.04 3.06 3.07 2yu4A12 TYR 30 HB3 -0.01 -0.12 0.17 -0.04 2.98 2.98 2yu4A12 TYR 30 HD2 -0.01 0.05 -0.06 -0.04 7.15 7.09 2yu4A12 TYR 30 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.65 2yu4A12 GLU 31 H 0.15 0.09 0.18 -0.55 8.60 8.47 2yu4A12 GLU 31 HA 0.04 0.23 0.62 -0.75 4.29 4.42 2yu4A12 GLU 31 HB2 0.05 0.11 0.07 -0.04 2.09 2.28 2yu4A12 GLU 31 HB3 0.05 -0.06 0.16 -0.04 1.99 2.09 2yu4A12 GLU 31 HG2 0.02 -0.26 -0.12 -0.04 2.34 1.94 2yu4A12 GLU 31 HG3 0.02 -0.09 0.16 -0.04 2.34 2.39 2yu4A12 GLU 32 H 0.02 0.30 0.29 -0.55 8.60 8.66 2yu4A12 GLU 32 HA 0.02 0.13 0.38 -0.75 4.29 4.08 2yu4A12 GLU 32 HB2 0.00 0.16 0.24 -0.04 2.09 2.45 2yu4A12 GLU 32 HB3 0.01 -0.14 0.21 -0.04 1.99 2.03 2yu4A12 GLU 32 HG2 0.00 -0.01 -0.13 -0.04 2.34 2.16 2yu4A12 GLU 32 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 2yu4A12 ASP 33 H 0.01 0.14 0.05 -0.55 8.40 8.05 2yu4A12 ASP 33 HA 0.00 0.12 0.33 -0.75 4.63 4.34 2yu4A12 ASP 33 HB2 0.01 -0.03 0.01 -0.04 2.71 2.66 2yu4A12 ASP 33 HB3 0.00 0.10 0.05 -0.04 2.70 2.81 2yu4A12 ALA 34 H 0.01 -0.04 -0.80 -0.55 8.40 7.02 2yu4A12 ALA 34 HA -0.02 0.15 0.45 -0.75 4.34 4.16 2yu4A12 ALA 34 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2yu4A12 ILE 35 H 0.02 0.78 0.15 -0.55 8.25 8.64 2yu4A12 ILE 35 HA -0.08 0.01 0.39 -0.75 4.18 3.75 2yu4A12 ILE 35 HB 0.07 -0.05 0.04 -0.04 1.89 1.92 2yu4A12 ILE 35 HG12 0.07 0.02 -0.11 -0.04 1.49 1.44 2yu4A12 ILE 35 HG13 -0.00 -0.01 -0.04 -0.04 1.21 1.11 2yu4A12 ILE 35 HG23 0.04 0.06 -0.07 -0.04 0.93 0.92 2yu4A12 ILE 35 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.66 2yu4A12 VAL 36 H -0.01 0.43 -0.54 -0.55 8.24 7.57 2yu4A12 VAL 36 HA -0.01 0.08 0.59 -0.75 4.13 4.04 2yu4A12 VAL 36 HB -0.00 -0.01 0.01 -0.04 2.12 2.07 2yu4A12 VAL 36 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 2yu4A12 VAL 36 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 2yu4A12 ARG 37 H -0.02 0.47 -0.09 -0.55 8.46 8.27 2yu4A12 ARG 37 HA -0.02 0.09 0.57 -0.75 4.34 4.23 2yu4A12 ARG 37 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.92 2yu4A12 ARG 37 HB3 -0.01 0.07 0.19 -0.04 1.80 2.01 2yu4A12 ARG 37 HG2 -0.03 0.08 0.35 -0.04 1.67 2.04 2yu4A12 ARG 37 HG3 -0.03 -0.02 -0.26 -0.04 1.67 1.32 2yu4A12 ARG 37 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2yu4A12 ARG 37 HD3 -0.01 -0.16 -0.10 -0.04 3.22 2.91 2yu4A12 MET 38 H -0.05 0.45 -0.17 -0.55 8.47 8.16 2yu4A12 MET 38 HA -0.07 0.14 0.49 -0.75 4.52 4.32 2yu4A12 MET 38 HB2 -0.12 0.03 0.05 -0.04 2.15 2.07 2yu4A12 MET 38 HB3 -0.12 -0.05 0.11 -0.04 2.03 1.93 2yu4A12 MET 38 HG2 -0.18 -0.01 -0.16 -0.04 2.63 2.24 2yu4A12 MET 38 HG3 -0.23 0.03 -0.04 -0.04 2.56 2.28 2yu4A12 MET 38 HE3 -0.39 0.04 -0.05 -0.04 2.10 1.67 2yu4A12 ILE 39 H -0.06 0.36 -0.15 -0.55 8.25 7.86 2yu4A12 ILE 39 HA -0.06 0.02 0.34 -0.75 4.18 3.73 2yu4A12 ILE 39 HB -0.03 0.11 0.10 -0.04 1.89 2.03 2yu4A12 ILE 39 HG12 -0.05 -0.06 0.03 -0.04 1.49 1.37 2yu4A12 ILE 39 HG13 -0.06 0.06 0.15 -0.04 1.21 1.31 2yu4A12 ILE 39 HG23 -0.02 -0.03 0.02 -0.04 0.93 0.86 2yu4A12 ILE 39 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.78 2yu4A12 GLU 40 H -0.03 0.26 -0.52 -0.55 8.60 7.77 2yu4A12 GLU 40 HA -0.01 0.05 0.48 -0.75 4.29 4.05 2yu4A12 GLU 40 HB2 -0.02 0.10 0.10 -0.04 2.09 2.23 2yu4A12 GLU 40 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 2yu4A12 GLU 40 HG2 -0.01 -0.10 -0.00 -0.04 2.34 2.18 2yu4A12 GLU 40 HG3 -0.01 0.21 0.09 -0.04 2.34 2.59 2yu4A12 SER 41 H -0.03 0.22 -0.49 -0.55 8.46 7.62 2yu4A12 SER 41 HA -0.01 0.08 0.55 -0.75 4.49 4.34 2yu4A12 SER 41 HB2 -0.04 0.05 0.23 -0.04 3.95 4.15 2yu4A12 SER 41 HB3 -0.02 -0.05 0.05 -0.04 3.93 3.87 2yu4A12 ARG 42 H -0.03 0.34 -0.31 -0.55 8.46 7.91 2yu4A12 ARG 42 HA -0.00 0.15 0.52 -0.75 4.34 4.25 2yu4A12 ARG 42 HB2 -0.04 -0.01 -0.08 -0.04 1.90 1.73 2yu4A12 ARG 42 HB3 -0.00 -0.08 -0.38 -0.04 1.80 1.29 2yu4A12 ARG 42 HG2 -0.07 0.06 -0.11 -0.04 1.67 1.51 2yu4A12 ARG 42 HG3 -0.13 -0.14 -0.29 -0.04 1.67 1.06 2yu4A12 ARG 42 HD2 -0.12 0.19 -0.08 -0.04 3.22 3.16 2yu4A12 ARG 42 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.13 2yu4A12 GLN 43 H -0.01 0.53 -0.02 -0.55 8.47 8.41 2yu4A12 GLN 43 HA 0.00 0.15 0.37 -0.75 4.36 4.12 2yu4A12 GLN 43 HB2 -0.01 0.21 0.22 -0.04 2.15 2.53 2yu4A12 GLN 43 HB3 -0.00 0.01 -0.03 -0.04 2.02 1.96 2yu4A12 GLN 43 HG2 -0.00 0.05 0.09 -0.04 2.40 2.49 2yu4A12 GLN 43 HG3 -0.00 -0.05 0.06 -0.04 2.39 2.35 2yu4A12 GLN 43 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 2yu4A12 GLN 43 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2yu4A12 LYS 44 H -0.01 0.30 -0.36 -0.55 8.42 7.80 2yu4A12 LYS 44 HA -0.00 0.02 0.36 -0.75 4.32 3.94 2yu4A12 LYS 44 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 2yu4A12 LYS 44 HB3 -0.00 0.07 0.13 -0.04 1.79 1.94 2yu4A12 LYS 44 HG2 -0.01 0.03 0.11 -0.04 1.46 1.55 2yu4A12 LYS 44 HG3 -0.00 0.05 -0.24 -0.04 1.46 1.23 2yu4A12 LYS 44 HD2 -0.00 0.05 -0.06 -0.04 1.69 1.63 2yu4A12 LYS 44 HD3 -0.00 -0.04 -0.24 -0.04 1.68 1.36 2yu4A12 LYS 44 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 2yu4A12 LYS 44 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 2yu4A12 ARG 45 H 0.00 0.25 -0.85 -0.55 8.46 7.31 2yu4A12 ARG 45 HA 0.00 0.14 0.79 -0.75 4.34 4.52 2yu4A12 ARG 45 HB2 0.01 0.10 0.16 -0.04 1.90 2.12 2yu4A12 ARG 45 HB3 0.01 -0.06 0.19 -0.04 1.80 1.90 2yu4A12 ARG 45 HG2 0.00 -0.04 -0.19 -0.04 1.67 1.40 2yu4A12 ARG 45 HG3 0.00 0.05 0.04 -0.04 1.67 1.72 2yu4A12 ARG 45 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 2yu4A12 ARG 45 HD3 0.01 -0.02 0.05 -0.04 3.22 3.22 2yu4A12 LYS 46 H 0.00 0.51 -0.35 -0.55 8.42 8.03 2yu4A12 LYS 46 HA 0.01 0.02 0.36 -0.75 4.32 3.95 2yu4A12 LYS 46 HB2 0.01 0.13 -0.19 -0.04 1.87 1.77 2yu4A12 LYS 46 HB3 0.00 -0.07 0.22 -0.04 1.79 1.90 2yu4A12 LYS 46 HG2 0.00 0.00 0.05 -0.04 1.46 1.48 2yu4A12 LYS 46 HG3 0.00 0.03 -0.12 -0.04 1.46 1.33 2yu4A12 LYS 46 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2yu4A12 LYS 46 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2yu4A12 LYS 46 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2yu4A12 LYS 46 HE3 0.00 0.01 0.04 -0.04 2.99 3.01 2yu4A12 LYS 47 H 0.01 0.51 -0.42 -0.55 8.42 7.96 2yu4A12 LYS 47 HA 0.03 0.17 0.76 -0.75 4.32 4.53 2yu4A12 LYS 47 HB2 0.03 0.14 0.00 -0.04 1.87 2.00 2yu4A12 LYS 47 HB3 0.06 -0.08 -0.01 -0.04 1.79 1.72 2yu4A12 LYS 47 HG2 0.07 -0.05 0.10 -0.04 1.46 1.53 2yu4A12 LYS 47 HG3 0.04 0.11 -0.02 -0.04 1.46 1.55 2yu4A12 LYS 47 HD2 0.20 -0.01 0.03 -0.04 1.69 1.87 2yu4A12 LYS 47 HD3 0.10 -0.02 0.02 -0.04 1.68 1.75 2yu4A12 LYS 47 HE2 0.04 0.07 0.02 -0.04 2.99 3.07 2yu4A12 LYS 47 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.97 2yu4A12 LYS 48 H 0.10 0.22 0.12 -0.55 8.42 8.31 2yu4A12 LYS 48 HA 0.02 0.15 0.83 -0.75 4.32 4.57 2yu4A12 LYS 48 HB2 0.03 -0.03 0.06 -0.04 1.87 1.88 2yu4A12 LYS 48 HB3 0.03 0.06 -0.15 -0.04 1.79 1.69 2yu4A12 LYS 48 HG2 0.17 -0.07 -0.02 -0.04 1.46 1.50 2yu4A12 LYS 48 HG3 0.09 0.16 -0.22 -0.04 1.46 1.45 2yu4A12 LYS 48 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2yu4A12 LYS 48 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2yu4A12 LYS 48 HE2 0.04 -0.09 -0.03 -0.04 2.99 2.87 2yu4A12 LYS 48 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2yu4A12 ALA 49 H -0.01 0.17 0.13 -0.55 8.40 8.15 2yu4A12 ALA 49 HA -0.22 0.10 0.54 -0.75 4.34 4.01 2yu4A12 ALA 49 HB3 -0.08 0.05 0.07 -0.04 1.41 1.42 2yu4A12 TYR 50 H -0.69 0.25 0.14 -0.55 8.29 7.44 2yu4A12 TYR 50 HA -0.04 -0.02 0.62 -0.75 4.56 4.36 2yu4A12 TYR 50 HB2 -0.03 0.15 0.01 -0.04 3.06 3.15 2yu4A12 TYR 50 HB3 -0.05 0.10 -0.05 -0.04 2.98 2.94 2yu4A12 TYR 50 HD2 -0.03 0.13 -0.21 -0.04 7.15 6.99 2yu4A12 TYR 50 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 2yu4A12 CYS 51 H 0.17 0.11 -0.18 -0.55 8.50 8.05 2yu4A12 CYS 51 HA 0.06 -0.02 0.28 -0.75 4.58 4.14 2yu4A12 CYS 51 HB2 0.24 0.23 -0.01 -0.04 2.97 3.38 2yu4A12 CYS 51 HB3 0.23 0.04 0.01 -0.04 2.97 3.21 2yu4A12 PRO 52 HA -0.00 0.16 0.33 -0.51 4.44 4.41 2yu4A12 PRO 52 HB2 -0.14 -0.03 -0.08 -0.04 2.28 1.99 2yu4A12 PRO 52 HB3 -0.24 0.07 0.06 -0.04 2.02 1.87 2yu4A12 PRO 52 HG2 -0.69 -0.03 -0.02 -0.04 2.03 1.25 2yu4A12 PRO 52 HG3 -0.68 -0.03 -0.00 -0.04 2.03 1.28 2yu4A12 PRO 52 HD2 -0.57 -0.06 0.13 -0.04 3.68 3.14 2yu4A12 PRO 52 HD3 -0.41 0.38 0.17 -0.04 3.65 3.75 2yu4A12 GLN 53 H 0.04 -0.03 -0.46 -0.55 8.47 7.47 2yu4A12 GLN 53 HA -0.02 0.04 0.42 -0.75 4.36 4.05 2yu4A12 GLN 53 HB2 -0.27 -0.10 0.07 -0.04 2.15 1.80 2yu4A12 GLN 53 HB3 -0.32 -0.03 0.04 -0.04 2.02 1.67 2yu4A12 GLN 53 HG2 -0.93 -0.04 -0.01 -0.04 2.40 1.39 2yu4A12 GLN 53 HG3 -0.17 0.13 -0.07 -0.04 2.39 2.24 2yu4A12 GLN 53 HE21 -0.04 0.07 0.04 -0.04 6.97 7.01 2yu4A12 GLN 53 HE22 0.02 0.01 0.08 -0.04 7.69 7.76 2yu4A12 ILE 54 H 0.00 0.16 0.29 -0.55 8.25 8.15 2yu4A12 ILE 54 HA 0.03 0.05 0.38 -0.75 4.18 3.89 2yu4A12 ILE 54 HB 0.01 -0.04 0.21 -0.04 1.89 2.03 2yu4A12 ILE 54 HG12 0.02 0.01 0.10 -0.04 1.49 1.57 2yu4A12 ILE 54 HG13 0.02 0.15 0.20 -0.04 1.21 1.53 2yu4A12 ILE 54 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 2yu4A12 ILE 54 HD13 0.01 -0.00 0.13 -0.04 0.88 0.97 2yu4A12 GLY 55 H 0.05 0.22 0.27 -0.55 8.43 8.41 2yu4A12 GLY 55 HA2 0.04 -0.01 0.33 -0.51 4.01 3.86 2yu4A12 GLY 55 HA3 0.05 0.17 0.85 -0.51 4.01 4.56 2yu4A12 CYS 56 H 0.10 0.56 0.16 -0.55 8.50 8.77 2yu4A12 CYS 56 HA 0.14 0.07 0.65 -0.75 4.58 4.69 2yu4A12 CYS 56 HB2 0.32 0.04 0.09 -0.04 2.97 3.38 2yu4A12 CYS 56 HB3 0.21 0.11 0.03 -0.04 2.97 3.27 2yu4A12 SER 57 H 0.11 0.03 0.23 -0.55 8.46 8.28 2yu4A12 SER 57 HA 0.06 0.25 0.81 -0.75 4.49 4.86 2yu4A12 SER 57 HB2 0.06 -0.01 0.11 -0.04 3.95 4.07 2yu4A12 SER 57 HB3 0.07 -0.02 -0.03 -0.04 3.93 3.90 2yu4A12 HIS 58 H 0.20 -0.10 0.11 -0.55 8.41 8.07 2yu4A12 HIS 58 HA 0.05 0.10 0.40 -0.75 4.63 4.42 2yu4A12 HIS 58 HB2 0.06 0.04 0.16 -0.04 3.26 3.48 2yu4A12 HIS 58 HB3 0.11 -0.06 0.03 -0.04 3.20 3.23 2yu4A12 HIS 58 HD2 0.09 -0.06 -0.06 -0.04 6.97 6.90 2yu4A12 HIS 58 HE1 0.03 0.07 0.03 -0.04 7.75 7.84 2yu4A12 THR 59 H -0.66 0.12 0.15 -0.55 8.28 7.34 2yu4A12 THR 59 HA 0.06 -0.10 0.61 -0.75 4.39 4.21 2yu4A12 THR 59 HB -0.02 0.00 0.17 -0.04 4.32 4.42 2yu4A12 THR 59 HG23 -0.04 0.08 -0.07 -0.04 1.22 1.15 2yu4A12 ASP 60 H -0.63 0.02 0.05 -0.55 8.40 7.29 2yu4A12 ASP 60 HA -0.05 0.25 0.86 -0.75 4.63 4.94 2yu4A12 ASP 60 HB2 -0.32 -0.08 -0.04 -0.04 2.71 2.24 2yu4A12 ASP 60 HB3 0.02 -0.03 0.13 -0.04 2.70 2.78 2yu4A12 ILE 61 H 0.02 0.60 0.18 -0.55 8.25 8.50 2yu4A12 ILE 61 HA 0.11 0.07 0.96 -0.75 4.18 4.56 2yu4A12 ILE 61 HB 0.00 0.05 -0.13 -0.04 1.89 1.78 2yu4A12 ILE 61 HG12 0.21 -0.03 -0.18 -0.04 1.49 1.44 2yu4A12 ILE 61 HG13 0.12 -0.07 -0.51 -0.04 1.21 0.71 2yu4A12 ILE 61 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.76 2yu4A12 ILE 61 HD13 0.07 -0.01 -0.41 -0.04 0.88 0.48 2yu4A12 ARG 62 H 0.06 0.16 0.14 -0.55 8.46 8.27 2yu4A12 ARG 62 HA 0.02 0.26 1.00 -0.75 4.34 4.87 2yu4A12 ARG 62 HB2 0.04 0.05 0.05 -0.04 1.90 1.99 2yu4A12 ARG 62 HB3 0.03 -0.16 0.01 -0.04 1.80 1.64 2yu4A12 ARG 62 HG2 0.02 -0.00 0.10 -0.04 1.67 1.74 2yu4A12 ARG 62 HG3 0.02 0.08 -0.08 -0.04 1.67 1.65 2yu4A12 ARG 62 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2yu4A12 ARG 62 HD3 0.01 0.03 0.01 -0.04 3.22 3.24 2yu4A12 LYS 63 H 0.01 0.26 0.15 -0.55 8.42 8.29 2yu4A12 LYS 63 HA 0.02 0.09 0.32 -0.75 4.32 4.00 2yu4A12 LYS 63 HB2 0.00 0.02 0.14 -0.04 1.87 2.00 2yu4A12 LYS 63 HB3 0.01 0.05 0.00 -0.04 1.79 1.80 2yu4A12 LYS 63 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 2yu4A12 LYS 63 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 2yu4A12 LYS 63 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2yu4A12 LYS 63 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2yu4A12 LYS 63 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2yu4A12 LYS 63 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 2yu4A12 SER 64 H 0.02 -0.00 -0.42 -0.55 8.46 7.51 2yu4A12 SER 64 HA 0.01 0.16 0.47 -0.75 4.49 4.37 2yu4A12 SER 64 HB2 0.02 -0.08 0.04 -0.04 3.95 3.89 2yu4A12 SER 64 HB3 0.01 0.06 -0.04 -0.04 3.93 3.92 2yu4A12 ASP 65 H 0.03 0.32 -0.33 -0.55 8.40 7.87 2yu4A12 ASP 65 HA 0.02 0.23 0.69 -0.75 4.63 4.82 2yu4A12 ASP 65 HB2 0.04 0.01 0.20 -0.04 2.71 2.92 2yu4A12 ASP 65 HB3 0.04 -0.38 0.33 -0.04 2.70 2.65 2yu4A12 LEU 66 H 0.02 0.31 -0.70 -0.55 8.37 7.46 2yu4A12 LEU 66 HA 0.04 0.14 0.84 -0.75 4.35 4.61 2yu4A12 LEU 66 HB2 0.02 0.27 0.13 -0.04 1.64 2.02 2yu4A12 LEU 66 HB3 0.03 -0.03 -0.09 -0.04 1.64 1.50 2yu4A12 LEU 66 HG 0.04 0.02 -0.20 -0.04 1.64 1.46 2yu4A12 LEU 66 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 2yu4A12 LEU 66 HD23 0.10 -0.01 -0.21 -0.04 0.89 0.73 2yu4A12 ILE 67 H 0.01 0.49 0.23 -0.55 8.25 8.43 2yu4A12 ILE 67 HA 0.00 0.19 0.84 -0.75 4.18 4.45 2yu4A12 ILE 67 HB -0.01 -0.02 0.03 -0.04 1.89 1.85 2yu4A12 ILE 67 HG12 0.00 0.15 -0.09 -0.04 1.49 1.51 2yu4A12 ILE 67 HG13 -0.01 -0.19 -0.08 -0.04 1.21 0.89 2yu4A12 ILE 67 HG23 0.00 0.02 -0.20 -0.04 0.93 0.70 2yu4A12 ILE 67 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 2yu4A12 GLN 68 H -0.01 0.19 0.14 -0.55 8.47 8.25 2yu4A12 GLN 68 HA -0.02 0.18 0.86 -0.75 4.36 4.63 2yu4A12 GLN 68 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.23 2yu4A12 GLN 68 HB3 -0.02 0.06 0.01 -0.04 2.02 2.02 2yu4A12 GLN 68 HG2 -0.01 0.02 -0.08 -0.04 2.40 2.28 2yu4A12 GLN 68 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.33 2yu4A12 GLN 68 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.86 2yu4A12 GLN 68 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.64 2yu4A12 ASP 69 H -0.04 0.55 0.33 -0.55 8.40 8.69 2yu4A12 ASP 69 HA -0.03 0.10 0.68 -0.75 4.63 4.62 2yu4A12 ASP 69 HB2 -0.05 0.04 0.01 -0.04 2.71 2.67 2yu4A12 ASP 69 HB3 -0.07 0.00 0.06 -0.04 2.70 2.65 2yu4A12 GLU 70 H -0.03 0.21 0.25 -0.55 8.60 8.48 2yu4A12 GLU 70 HA -0.04 0.19 0.76 -0.75 4.29 4.45 2yu4A12 GLU 70 HB2 -0.02 0.10 0.08 -0.04 2.09 2.21 2yu4A12 GLU 70 HB3 -0.02 -0.00 0.19 -0.04 1.99 2.11 2yu4A12 GLU 70 HG2 -0.02 0.04 -0.10 -0.04 2.34 2.21 2yu4A12 GLU 70 HG3 -0.02 -0.09 -0.04 -0.04 2.34 2.15 2yu4A12 ALA 71 H -0.03 0.13 0.14 -0.55 8.40 8.09 2yu4A12 ALA 71 HA -0.02 0.13 0.36 -0.75 4.34 4.06 2yu4A12 ALA 71 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2yu4A12 LEU 72 H -0.07 -0.05 -0.68 -0.55 8.37 7.02 2yu4A12 LEU 72 HA -0.13 0.20 0.62 -0.75 4.35 4.28 2yu4A12 LEU 72 HB2 -0.10 -0.03 -0.06 -0.04 1.64 1.41 2yu4A12 LEU 72 HB3 -0.19 0.07 -0.10 -0.04 1.64 1.38 2yu4A12 LEU 72 HG -0.20 0.05 -0.02 -0.04 1.64 1.44 2yu4A12 LEU 72 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.75 2yu4A12 LEU 72 HD23 -1.14 0.01 -0.17 -0.04 0.89 -0.46 2yu4A12 ARG 73 H -0.10 0.11 -0.24 -0.55 8.46 7.68 2yu4A12 ARG 73 HA -0.15 0.07 0.45 -0.75 4.34 3.96 2yu4A12 ARG 73 HB2 -0.06 0.10 0.41 -0.04 1.90 2.30 2yu4A12 ARG 73 HB3 -0.05 -0.01 0.08 -0.04 1.80 1.78 2yu4A12 ARG 73 HG2 -0.08 0.03 0.16 -0.04 1.67 1.74 2yu4A12 ARG 73 HG3 -0.06 0.09 0.17 -0.04 1.67 1.83 2yu4A12 ARG 73 HD2 -0.04 -0.05 0.07 -0.04 3.22 3.17 2yu4A12 ARG 73 HD3 -0.04 -0.03 0.05 -0.04 3.22 3.16 2yu4A12 ARG 74 H -0.05 0.58 0.03 -0.55 8.46 8.47 2yu4A12 ARG 74 HA -0.02 0.04 0.37 -0.75 4.34 3.97 2yu4A12 ARG 74 HB2 -0.02 0.07 0.04 -0.04 1.90 1.96 2yu4A12 ARG 74 HB3 -0.01 0.02 -0.02 -0.04 1.80 1.75 2yu4A12 ARG 74 HG2 -0.01 0.01 0.04 -0.04 1.67 1.67 2yu4A12 ARG 74 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.64 2yu4A12 ARG 74 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.05 2yu4A12 ARG 74 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2yu4A12 ALA 75 H -0.05 0.16 -0.76 -0.55 8.40 7.19 2yu4A12 ALA 75 HA 0.04 0.05 0.40 -0.75 4.34 4.07 2yu4A12 ALA 75 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 2yu4A12 ILE 76 H -0.11 0.48 -0.06 -0.55 8.25 8.01 2yu4A12 ILE 76 HA 0.13 0.02 0.47 -0.75 4.18 4.04 2yu4A12 ILE 76 HB -0.07 0.14 0.17 -0.04 1.89 2.08 2yu4A12 ILE 76 HG12 -0.04 -0.08 0.03 -0.04 1.49 1.35 2yu4A12 ILE 76 HG13 -0.50 0.13 0.10 -0.04 1.21 0.90 2yu4A12 ILE 76 HG23 0.05 0.02 0.09 -0.04 0.93 1.06 2yu4A12 ILE 76 HD13 -0.29 -0.00 -0.07 -0.04 0.88 0.48 2yu4A12 GLU 77 H -0.00 0.36 -0.35 -0.55 8.60 8.07 2yu4A12 GLU 77 HA 0.02 0.06 0.57 -0.75 4.29 4.18 2yu4A12 GLU 77 HB2 -0.01 0.05 0.16 -0.04 2.09 2.26 2yu4A12 GLU 77 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.94 2yu4A12 GLU 77 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 2yu4A12 GLU 77 HG3 -0.02 0.03 0.00 -0.04 2.34 2.32 2yu4A12 ASN 78 H 0.04 0.54 -0.08 -0.55 8.53 8.49 2yu4A12 ASN 78 HA 0.03 0.05 0.48 -0.75 4.76 4.56 2yu4A12 ASN 78 HB2 0.04 0.16 0.19 -0.04 2.88 3.23 2yu4A12 ASN 78 HB3 0.07 0.03 0.01 -0.04 2.79 2.86 2yu4A12 ASN 78 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 2yu4A12 ASN 78 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 2yu4A12 HIS 79 H 0.16 0.29 -0.32 -0.55 8.41 7.99 2yu4A12 HIS 79 HA 0.04 0.12 0.61 -0.75 4.63 4.65 2yu4A12 HIS 79 HB2 0.07 0.01 0.09 -0.04 3.26 3.39 2yu4A12 HIS 79 HB3 0.07 0.05 0.13 -0.04 3.20 3.41 2yu4A12 HIS 79 HD2 0.05 -0.01 -0.12 -0.04 6.97 6.85 2yu4A12 HIS 79 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2yu4A12 ASN 80 H 0.10 0.32 -0.14 -0.55 8.53 8.27 2yu4A12 ASN 80 HA -0.02 0.08 0.58 -0.75 4.76 4.65 2yu4A12 ASN 80 HB2 0.04 0.05 0.25 -0.04 2.88 3.18 2yu4A12 ASN 80 HB3 0.03 -0.05 0.05 -0.04 2.79 2.78 2yu4A12 ASN 80 HD21 0.04 -0.04 0.02 -0.04 7.03 7.01 2yu4A12 ASN 80 HD22 0.07 -0.06 0.03 -0.04 7.74 7.74 2yu4A12 LYS 81 H 0.02 0.55 -0.07 -0.55 8.42 8.37 2yu4A12 LYS 81 HA 0.03 0.01 0.46 -0.75 4.32 4.07 2yu4A12 LYS 81 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 2yu4A12 LYS 81 HB3 -0.00 0.04 0.17 -0.04 1.79 1.96 2yu4A12 LYS 81 HG2 0.02 -0.10 0.04 -0.04 1.46 1.37 2yu4A12 LYS 81 HG3 0.02 0.03 0.03 -0.04 1.46 1.51 2yu4A12 LYS 81 HD2 0.02 0.04 -0.20 -0.04 1.69 1.52 2yu4A12 LYS 81 HD3 0.04 0.02 -0.23 -0.04 1.68 1.47 2yu4A12 LYS 81 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 2yu4A12 LYS 81 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.91 2yu4A12 LYS 82 H -0.02 0.13 -0.64 -0.55 8.42 7.34 2yu4A12 LYS 82 HA 0.00 0.03 0.33 -0.75 4.32 3.93 2yu4A12 LYS 82 HB2 -0.03 0.12 0.15 -0.04 1.87 2.07 2yu4A12 LYS 82 HB3 -0.13 0.14 0.05 -0.04 1.79 1.80 2yu4A12 LYS 82 HG2 -0.06 -0.03 -0.07 -0.04 1.46 1.26 2yu4A12 LYS 82 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 2yu4A12 LYS 82 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 2yu4A12 LYS 82 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 2yu4A12 LYS 82 HE2 0.03 0.02 0.02 -0.04 2.99 3.01 2yu4A12 LYS 82 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 2yu4A12 ARG 83 H -0.05 0.21 -0.42 -0.55 8.46 7.66 2yu4A12 ARG 83 HA -0.03 0.03 0.45 -0.75 4.34 4.04 2yu4A12 ARG 83 HB2 -0.06 0.05 0.14 -0.04 1.90 1.99 2yu4A12 ARG 83 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.72 2yu4A12 ARG 83 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.63 2yu4A12 ARG 83 HG3 -0.05 -0.01 0.03 -0.04 1.67 1.61 2yu4A12 ARG 83 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 2yu4A12 ARG 83 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 2yu4A12 HIS 84 H 0.10 0.16 -0.24 -0.55 8.41 7.89 2yu4A12 HIS 84 HA 0.00 -0.15 0.41 -0.75 4.63 4.14 2yu4A12 HIS 84 HB2 0.00 -0.11 0.14 -0.04 3.26 3.26 2yu4A12 HIS 84 HB3 0.00 0.23 0.22 -0.04 3.20 3.61 2yu4A12 HIS 84 HD2 0.03 0.06 -0.07 -0.04 6.97 6.94 2yu4A12 HIS 84 HE1 0.01 -0.10 -0.00 -0.04 7.75 7.62 2yu4A12 ARG 85 H -0.25 -0.04 0.25 -0.55 8.46 7.86 2yu4A12 ARG 85 HA -0.11 0.06 0.44 -0.75 4.34 3.98 2yu4A12 ARG 85 HB2 -0.14 -0.04 0.20 -0.04 1.90 1.88 2yu4A12 ARG 85 HB3 -0.07 -0.04 -0.02 -0.04 1.80 1.63 2yu4A12 ARG 85 HG2 -0.06 0.10 0.11 -0.04 1.67 1.77 2yu4A12 ARG 85 HG3 -0.04 -0.04 0.07 -0.04 1.67 1.63 2yu4A12 ARG 85 HD2 0.02 -0.03 0.02 -0.04 3.22 3.18 2yu4A12 ARG 85 HD3 -0.09 -0.06 0.10 -0.04 3.22 3.13 2yu4A12 HIS 86 H -0.11 0.03 0.16 -0.55 8.41 7.94 2yu4A12 HIS 86 HA -0.03 -0.03 0.37 -0.75 4.63 4.18 2yu4A12 HIS 86 HB2 -0.11 0.07 -0.49 -0.04 3.26 2.69 2yu4A12 HIS 86 HB3 -0.02 -0.02 -0.00 -0.04 3.20 3.12 2yu4A12 HIS 86 HD2 -0.05 -0.02 -0.07 -0.04 6.97 6.80 2yu4A12 HIS 86 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 2yu4A12 SER 87 H 0.18 0.11 0.09 -0.55 8.46 8.30 2yu4A12 SER 87 HA 0.14 0.17 0.79 -0.75 4.49 4.84 2yu4A12 SER 87 HB2 0.05 0.13 -0.11 -0.04 3.95 3.98 2yu4A12 SER 87 HB3 0.04 -0.09 0.06 -0.04 3.93 3.90 2yu4A12 GLU 88 H 0.10 0.14 0.07 -0.55 8.60 8.37 2yu4A12 GLU 88 HA 0.05 0.04 0.41 -0.75 4.29 4.04 2yu4A12 GLU 88 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 2yu4A12 GLU 88 HB3 0.02 0.07 0.05 -0.04 1.99 2.10 2yu4A12 GLU 88 HG2 0.08 0.02 0.01 -0.04 2.34 2.41 2yu4A12 GLU 88 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 2yu4A12 SER 89 H 0.02 0.11 0.18 -0.55 8.46 8.23 2yu4A12 SER 89 HA 0.02 0.17 0.89 -0.75 4.49 4.81 2yu4A12 SER 89 HB2 0.02 -0.04 0.12 -0.04 3.95 4.00 2yu4A12 SER 89 HB3 0.01 0.06 -0.04 -0.04 3.93 3.92 2yu4A12 GLY 90 H 0.01 0.14 0.10 -0.55 8.43 8.14 2yu4A12 GLY 90 HA2 0.01 0.23 0.83 -0.51 4.01 4.56 2yu4A12 GLY 90 HA3 0.01 0.01 0.24 -0.51 4.01 3.75 2yu4A12 PRO 91 HA 0.00 0.10 0.45 -0.51 4.44 4.49 2yu4A12 PRO 91 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 2yu4A12 PRO 91 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 2yu4A12 PRO 91 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2yu4A12 PRO 91 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 2yu4A12 PRO 91 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 2yu4A12 PRO 91 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 2yu4A12 SER 92 H 0.00 0.11 -0.21 -0.55 8.46 7.82 2yu4A12 SER 92 HA 0.00 0.10 0.52 -0.75 4.49 4.35 2yu4A12 SER 92 HB2 0.00 -0.07 -0.30 -0.04 3.95 3.54 2yu4A12 SER 92 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 2yu4A12 SER 93 H 0.01 0.16 0.04 -0.55 8.46 8.12 2yu4A12 SER 93 HA 0.01 0.15 0.70 -0.75 4.49 4.60 2yu4A12 SER 93 HB2 0.01 -0.03 0.03 -0.04 3.95 3.92 2yu4A12 SER 93 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 2yu4A12 GLY 94 H 0.01 0.12 0.05 -0.55 8.43 8.06 2yu4A12 GLY 94 HA2 0.01 0.09 0.16 -0.51 4.01 3.76 2yu4A12 GLY 94 HA3 0.01 0.14 0.25 -0.51 4.01 3.90