============================================================================= 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 -2.801 9.279 6.395 -99.200 -91.000 HIS 28 0.900 -9.791 0.718 12.589 -99.200 -91.000 TYR 30 0.840 -5.860 -2.124 9.199 -99.200 -91.000 TYR 50 0.840 -5.022 -10.127 15.876 -99.200 -91.000 HIS 58 0.900 -14.478 -7.105 12.553 -99.200 -91.000 HIS 79 0.900 2.872 15.652 5.260 -99.200 -91.000 HIS 84 0.900 11.150 14.832 -3.228 -99.200 -91.000 HIS 86 0.900 14.024 25.878 -6.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu4A4 GLY 1 HA2 -0.00 -0.09 0.23 -0.51 4.01 3.63 2yu4A4 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.61 2yu4A4 SER 2 H -0.00 0.12 0.13 -0.55 8.46 8.15 2yu4A4 SER 2 HA -0.00 0.23 0.92 -0.75 4.49 4.88 2yu4A4 SER 2 HB2 -0.01 -0.03 -0.04 -0.04 3.95 3.82 2yu4A4 SER 2 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 2yu4A4 SER 3 H -0.01 0.22 0.09 -0.55 8.46 8.21 2yu4A4 SER 3 HA -0.01 0.11 0.77 -0.75 4.49 4.61 2yu4A4 SER 3 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 2yu4A4 SER 3 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 2yu4A4 GLY 4 H -0.02 0.25 0.09 -0.55 8.43 8.21 2yu4A4 GLY 4 HA2 -0.03 0.06 0.40 -0.51 4.01 3.92 2yu4A4 GLY 4 HA3 -0.03 0.08 0.33 -0.51 4.01 3.88 2yu4A4 SER 5 H -0.06 0.24 0.05 -0.55 8.46 8.13 2yu4A4 SER 5 HA -0.10 0.08 0.81 -0.75 4.49 4.53 2yu4A4 SER 5 HB2 -0.13 0.03 0.11 -0.04 3.95 3.92 2yu4A4 SER 5 HB3 -0.18 0.05 -0.01 -0.04 3.93 3.76 2yu4A4 SER 6 H -0.11 0.09 0.01 -0.55 8.46 7.90 2yu4A4 SER 6 HA -0.13 0.17 0.69 -0.75 4.49 4.47 2yu4A4 SER 6 HB2 -0.08 0.06 -0.00 -0.04 3.95 3.88 2yu4A4 SER 6 HB3 -0.06 0.03 0.03 -0.04 3.93 3.89 2yu4A4 GLY 7 H -0.16 -0.02 0.01 -0.55 8.43 7.72 2yu4A4 GLY 7 HA2 -0.37 0.26 0.73 -0.51 4.01 4.12 2yu4A4 GLY 7 HA3 -0.14 -0.04 0.36 -0.51 4.01 3.67 2yu4A4 PHE 8 H 0.07 0.18 0.09 -0.55 8.34 8.14 2yu4A4 PHE 8 HA -0.03 0.20 0.83 -0.75 4.62 4.86 2yu4A4 PHE 8 HB2 -0.02 0.01 0.10 -0.04 3.15 3.20 2yu4A4 PHE 8 HB3 -0.01 -0.06 -0.06 -0.04 3.06 2.89 2yu4A4 PHE 8 HD2 -0.04 -0.04 -0.11 -0.04 7.28 7.05 2yu4A4 PHE 8 HE2 -0.03 -0.01 -0.07 -0.04 7.38 7.23 2yu4A4 PHE 8 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 2yu4A4 THR 9 H 0.06 0.26 0.06 -0.55 8.28 8.12 2yu4A4 THR 9 HA 0.07 0.28 0.90 -0.75 4.39 4.88 2yu4A4 THR 9 HB 0.03 0.07 -0.23 -0.04 4.32 4.14 2yu4A4 THR 9 HG23 0.02 0.02 -0.29 -0.04 1.22 0.93 2yu4A4 CYS 10 H 0.05 0.75 0.23 -0.55 8.50 8.98 2yu4A4 CYS 10 HA 0.08 0.21 0.70 -0.75 4.58 4.81 2yu4A4 CYS 10 HB2 0.06 0.08 0.07 -0.04 2.97 3.13 2yu4A4 CYS 10 HB3 0.04 -0.12 0.17 -0.04 2.97 3.02 2yu4A4 PRO 11 HA 0.02 0.17 0.40 -0.51 4.44 4.52 2yu4A4 PRO 11 HB2 0.02 0.21 0.00 -0.04 2.28 2.48 2yu4A4 PRO 11 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2yu4A4 PRO 11 HG2 0.07 -0.03 -0.03 -0.04 2.03 2.00 2yu4A4 PRO 11 HG3 0.12 0.06 0.03 -0.04 2.03 2.20 2yu4A4 PRO 11 HD2 0.14 -0.10 0.31 -0.04 3.68 4.00 2yu4A4 PRO 11 HD3 0.09 0.34 0.31 -0.04 3.65 4.35 2yu4A4 ILE 12 H 0.02 -0.13 -0.36 -0.55 8.25 7.23 2yu4A4 ILE 12 HA -0.02 0.31 0.75 -0.75 4.18 4.47 2yu4A4 ILE 12 HB -0.02 -0.25 0.12 -0.04 1.89 1.70 2yu4A4 ILE 12 HG12 -0.11 0.15 -0.05 -0.04 1.49 1.45 2yu4A4 ILE 12 HG13 -0.07 -0.09 -0.08 -0.04 1.21 0.93 2yu4A4 ILE 12 HG23 -0.05 0.03 -0.08 -0.04 0.93 0.79 2yu4A4 ILE 12 HD13 -0.18 -0.00 -0.08 -0.04 0.88 0.57 2yu4A4 THR 13 H 0.01 -0.10 0.03 -0.55 8.28 7.68 2yu4A4 THR 13 HA 0.00 0.18 0.41 -0.75 4.39 4.23 2yu4A4 THR 13 HB 0.01 0.10 0.03 -0.04 4.32 4.42 2yu4A4 THR 13 HG23 0.01 -0.03 0.00 -0.04 1.22 1.16 2yu4A4 LYS 14 H 0.02 0.04 -0.40 -0.55 8.42 7.53 2yu4A4 LYS 14 HA 0.02 0.16 0.26 -0.75 4.32 4.00 2yu4A4 LYS 14 HB2 0.01 0.18 0.16 -0.04 1.87 2.17 2yu4A4 LYS 14 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 2yu4A4 LYS 14 HG2 0.01 0.14 -0.66 -0.04 1.46 0.91 2yu4A4 LYS 14 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.28 2yu4A4 LYS 14 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.54 2yu4A4 LYS 14 HD3 0.01 0.23 -0.09 -0.04 1.68 1.78 2yu4A4 LYS 14 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2yu4A4 LYS 14 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 2yu4A4 GLU 15 H 0.03 -0.02 -0.01 -0.55 8.60 8.05 2yu4A4 GLU 15 HA 0.02 0.20 0.61 -0.75 4.29 4.37 2yu4A4 GLU 15 HB2 0.02 -0.08 0.15 -0.04 2.09 2.14 2yu4A4 GLU 15 HB3 0.02 0.21 -0.25 -0.04 1.99 1.93 2yu4A4 GLU 15 HG2 0.02 0.03 -0.18 -0.04 2.34 2.16 2yu4A4 GLU 15 HG3 0.03 -0.13 -0.24 -0.04 2.34 1.96 2yu4A4 GLU 16 H 0.03 0.16 0.15 -0.55 8.60 8.39 2yu4A4 GLU 16 HA 0.06 0.27 0.61 -0.75 4.29 4.48 2yu4A4 GLU 16 HB2 0.04 0.00 0.16 -0.04 2.09 2.25 2yu4A4 GLU 16 HB3 0.04 -0.02 0.00 -0.04 1.99 1.98 2yu4A4 GLU 16 HG2 0.07 0.08 0.02 -0.04 2.34 2.47 2yu4A4 GLU 16 HG3 0.09 0.06 0.21 -0.04 2.34 2.66 2yu4A4 MET 17 H 0.09 0.46 0.27 -0.55 8.47 8.75 2yu4A4 MET 17 HA 0.03 0.06 0.87 -0.75 4.52 4.72 2yu4A4 MET 17 HB2 0.04 0.08 -0.09 -0.04 2.15 2.14 2yu4A4 MET 17 HB3 0.01 -0.12 -0.16 -0.04 2.03 1.72 2yu4A4 MET 17 HG2 0.06 0.02 -0.26 -0.04 2.63 2.40 2yu4A4 MET 17 HG3 0.11 0.07 -0.51 -0.04 2.56 2.18 2yu4A4 MET 17 HE3 0.04 0.04 -0.29 -0.04 2.10 1.86 2yu4A4 LYS 18 H 0.01 -0.08 0.16 -0.55 8.42 7.95 2yu4A4 LYS 18 HA -0.00 0.29 0.93 -0.75 4.32 4.79 2yu4A4 LYS 18 HB2 0.01 -0.08 0.06 -0.04 1.87 1.81 2yu4A4 LYS 18 HB3 0.01 0.07 0.05 -0.04 1.79 1.88 2yu4A4 LYS 18 HG2 0.02 -0.08 -0.40 -0.04 1.46 0.96 2yu4A4 LYS 18 HG3 0.02 0.03 -0.07 -0.04 1.46 1.40 2yu4A4 LYS 18 HD2 0.03 0.07 -0.03 -0.04 1.69 1.71 2yu4A4 LYS 18 HD3 0.03 0.02 -0.14 -0.04 1.68 1.55 2yu4A4 LYS 18 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 2yu4A4 LYS 18 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 2yu4A4 LYS 19 H -0.01 -0.17 0.11 -0.55 8.42 7.80 2yu4A4 LYS 19 HA -0.03 0.35 0.95 -0.75 4.32 4.84 2yu4A4 LYS 19 HB2 -0.00 -0.22 0.23 -0.04 1.87 1.84 2yu4A4 LYS 19 HB3 -0.01 0.05 0.13 -0.04 1.79 1.92 2yu4A4 LYS 19 HG2 -0.01 0.05 0.00 -0.04 1.46 1.46 2yu4A4 LYS 19 HG3 -0.01 0.20 -0.10 -0.04 1.46 1.51 2yu4A4 LYS 19 HD2 -0.00 -0.04 -0.14 -0.04 1.69 1.47 2yu4A4 LYS 19 HD3 0.00 -0.11 0.02 -0.04 1.68 1.55 2yu4A4 LYS 19 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2yu4A4 LYS 19 HE3 -0.00 0.07 -0.04 -0.04 2.99 2.98 2yu4A4 PRO 20 HA -0.06 0.16 0.45 -0.51 4.44 4.49 2yu4A4 PRO 20 HB2 -0.15 0.01 -0.05 -0.04 2.28 2.05 2yu4A4 PRO 20 HB3 -0.22 0.03 -0.07 -0.04 2.02 1.73 2yu4A4 PRO 20 HG2 -0.12 0.06 0.12 -0.04 2.03 2.05 2yu4A4 PRO 20 HG3 -0.24 0.07 -0.20 -0.04 2.03 1.61 2yu4A4 PRO 20 HD2 -0.07 0.18 0.13 -0.04 3.68 3.87 2yu4A4 PRO 20 HD3 -0.11 0.13 -0.42 -0.04 3.65 3.21 2yu4A4 VAL 21 H -0.02 0.66 0.41 -0.55 8.24 8.75 2yu4A4 VAL 21 HA -0.02 0.17 1.17 -0.75 4.13 4.70 2yu4A4 VAL 21 HB 0.03 0.07 -0.05 -0.04 2.12 2.14 2yu4A4 VAL 21 HG13 0.01 0.00 -0.23 -0.04 0.97 0.71 2yu4A4 VAL 21 HG23 0.09 -0.05 -0.07 -0.04 0.95 0.88 2yu4A4 LYS 22 H -0.03 0.35 0.26 -0.55 8.42 8.45 2yu4A4 LYS 22 HA -0.09 0.36 0.96 -0.75 4.32 4.80 2yu4A4 LYS 22 HB2 -0.05 -0.14 0.02 -0.04 1.87 1.66 2yu4A4 LYS 22 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.65 2yu4A4 LYS 22 HG2 -0.04 0.02 0.08 -0.04 1.46 1.48 2yu4A4 LYS 22 HG3 -0.06 0.13 0.06 -0.04 1.46 1.55 2yu4A4 LYS 22 HD2 -0.04 0.04 0.04 -0.04 1.69 1.70 2yu4A4 LYS 22 HD3 -0.03 -0.15 -0.02 -0.04 1.68 1.44 2yu4A4 LYS 22 HE2 -0.02 -0.06 -0.28 -0.04 2.99 2.59 2yu4A4 LYS 22 HE3 -0.02 0.11 -0.06 -0.04 2.99 2.97 2yu4A4 ASN 23 H -0.02 0.42 0.12 -0.55 8.53 8.51 2yu4A4 ASN 23 HA 0.04 0.42 0.90 -0.75 4.76 5.38 2yu4A4 ASN 23 HB2 0.14 0.07 0.07 -0.04 2.88 3.12 2yu4A4 ASN 23 HB3 0.06 -0.36 0.06 -0.04 2.79 2.51 2yu4A4 ASN 23 HD21 0.13 -0.21 0.11 -0.04 7.03 7.02 2yu4A4 ASN 23 HD22 0.13 0.01 0.14 -0.04 7.74 7.98 2yu4A4 LYS 24 H 0.03 0.40 0.32 -0.55 8.42 8.61 2yu4A4 LYS 24 HA -0.01 0.20 0.64 -0.75 4.32 4.40 2yu4A4 LYS 24 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 2yu4A4 LYS 24 HB3 0.00 0.04 0.07 -0.04 1.79 1.85 2yu4A4 LYS 24 HG2 0.01 0.01 -0.20 -0.04 1.46 1.23 2yu4A4 LYS 24 HG3 0.01 -0.06 -0.00 -0.04 1.46 1.37 2yu4A4 LYS 24 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 2yu4A4 LYS 24 HD3 0.00 0.01 -0.11 -0.04 1.68 1.54 2yu4A4 LYS 24 HE2 0.01 0.08 0.00 -0.04 2.99 3.05 2yu4A4 LYS 24 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2yu4A4 VAL 25 H 0.02 -0.07 0.06 -0.55 8.24 7.70 2yu4A4 VAL 25 HA -0.03 0.19 0.57 -0.75 4.13 4.11 2yu4A4 VAL 25 HB 0.04 -0.17 0.23 -0.04 2.12 2.18 2yu4A4 VAL 25 HG13 -0.02 0.03 -0.01 -0.04 0.97 0.93 2yu4A4 VAL 25 HG23 0.07 0.01 0.09 -0.04 0.95 1.08 2yu4A4 CYS 26 H -0.04 -0.06 0.03 -0.55 8.50 7.89 2yu4A4 CYS 26 HA -0.22 0.22 0.65 -0.75 4.58 4.47 2yu4A4 CYS 26 HB2 -0.18 0.01 0.10 -0.04 2.97 2.86 2yu4A4 CYS 26 HB3 0.04 -0.15 0.18 -0.04 2.97 3.01 2yu4A4 GLY 27 H -0.02 -0.09 0.03 -0.55 8.43 7.80 2yu4A4 GLY 27 HA2 -0.05 0.34 0.33 -0.51 4.01 4.11 2yu4A4 GLY 27 HA3 -0.09 0.26 0.85 -0.51 4.01 4.52 2yu4A4 HIS 28 H -0.06 -0.07 -0.01 -0.55 8.41 7.72 2yu4A4 HIS 28 HA -0.13 0.14 0.34 -0.75 4.63 4.23 2yu4A4 HIS 28 HB2 0.05 -0.11 0.09 -0.04 3.26 3.24 2yu4A4 HIS 28 HB3 -0.47 0.05 0.05 -0.04 3.20 2.79 2yu4A4 HIS 28 HD2 -0.03 0.04 0.03 -0.04 6.97 6.96 2yu4A4 HIS 28 HE1 0.08 0.03 -0.03 -0.04 7.75 7.78 2yu4A4 THR 29 H -0.29 0.19 0.20 -0.55 8.28 7.83 2yu4A4 THR 29 HA -0.35 0.41 0.98 -0.75 4.39 4.68 2yu4A4 THR 29 HB -0.11 -0.03 -0.10 -0.04 4.32 4.05 2yu4A4 THR 29 HG23 -0.11 -0.01 -0.26 -0.04 1.22 0.81 2yu4A4 TYR 30 H -0.14 0.55 0.33 -0.55 8.29 8.48 2yu4A4 TYR 30 HA 0.01 0.18 0.78 -0.75 4.56 4.77 2yu4A4 TYR 30 HB2 -0.00 0.06 -0.00 -0.04 3.06 3.08 2yu4A4 TYR 30 HB3 -0.01 -0.12 0.17 -0.04 2.98 2.98 2yu4A4 TYR 30 HD2 -0.00 0.05 -0.06 -0.04 7.15 7.09 2yu4A4 TYR 30 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.66 2yu4A4 GLU 31 H 0.14 0.08 0.19 -0.55 8.60 8.47 2yu4A4 GLU 31 HA 0.03 0.24 0.63 -0.75 4.29 4.44 2yu4A4 GLU 31 HB2 0.04 0.10 0.08 -0.04 2.09 2.27 2yu4A4 GLU 31 HB3 0.05 -0.06 0.16 -0.04 1.99 2.09 2yu4A4 GLU 31 HG2 0.02 -0.24 -0.11 -0.04 2.34 1.97 2yu4A4 GLU 31 HG3 0.02 -0.09 0.16 -0.04 2.34 2.39 2yu4A4 GLU 32 H 0.02 0.29 0.29 -0.55 8.60 8.65 2yu4A4 GLU 32 HA 0.02 0.14 0.38 -0.75 4.29 4.08 2yu4A4 GLU 32 HB2 0.01 0.15 0.23 -0.04 2.09 2.43 2yu4A4 GLU 32 HB3 0.01 -0.14 0.21 -0.04 1.99 2.03 2yu4A4 GLU 32 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.17 2yu4A4 GLU 32 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 2yu4A4 ASP 33 H 0.01 0.14 0.05 -0.55 8.40 8.05 2yu4A4 ASP 33 HA 0.00 0.13 0.33 -0.75 4.63 4.34 2yu4A4 ASP 33 HB2 0.01 -0.06 0.06 -0.04 2.71 2.67 2yu4A4 ASP 33 HB3 0.00 0.10 0.01 -0.04 2.70 2.77 2yu4A4 ALA 34 H 0.01 -0.05 -0.81 -0.55 8.40 7.01 2yu4A4 ALA 34 HA -0.01 0.15 0.45 -0.75 4.34 4.17 2yu4A4 ALA 34 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2yu4A4 ILE 35 H 0.02 0.78 0.15 -0.55 8.25 8.65 2yu4A4 ILE 35 HA -0.08 0.01 0.40 -0.75 4.18 3.75 2yu4A4 ILE 35 HB 0.07 -0.05 0.05 -0.04 1.89 1.92 2yu4A4 ILE 35 HG12 0.07 0.03 -0.11 -0.04 1.49 1.44 2yu4A4 ILE 35 HG13 -0.00 -0.01 -0.05 -0.04 1.21 1.11 2yu4A4 ILE 35 HG23 0.04 0.06 -0.07 -0.04 0.93 0.92 2yu4A4 ILE 35 HD13 -0.11 -0.02 -0.05 -0.04 0.88 0.66 2yu4A4 VAL 36 H -0.01 0.43 -0.54 -0.55 8.24 7.57 2yu4A4 VAL 36 HA -0.01 0.08 0.59 -0.75 4.13 4.04 2yu4A4 VAL 36 HB -0.00 -0.02 0.01 -0.04 2.12 2.07 2yu4A4 VAL 36 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.80 2yu4A4 VAL 36 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 2yu4A4 ARG 37 H -0.02 0.48 -0.08 -0.55 8.46 8.29 2yu4A4 ARG 37 HA -0.02 0.08 0.57 -0.75 4.34 4.21 2yu4A4 ARG 37 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 2yu4A4 ARG 37 HB3 -0.01 0.08 0.19 -0.04 1.80 2.02 2yu4A4 ARG 37 HG2 -0.03 0.08 0.36 -0.04 1.67 2.04 2yu4A4 ARG 37 HG3 -0.03 -0.02 -0.25 -0.04 1.67 1.33 2yu4A4 ARG 37 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.06 2yu4A4 ARG 37 HD3 -0.02 -0.10 -0.06 -0.04 3.22 3.00 2yu4A4 MET 38 H -0.05 0.47 -0.16 -0.55 8.47 8.18 2yu4A4 MET 38 HA -0.07 0.13 0.50 -0.75 4.52 4.32 2yu4A4 MET 38 HB2 -0.11 0.02 0.05 -0.04 2.15 2.08 2yu4A4 MET 38 HB3 -0.12 -0.07 0.12 -0.04 2.03 1.93 2yu4A4 MET 38 HG2 -0.21 -0.04 -0.18 -0.04 2.63 2.15 2yu4A4 MET 38 HG3 -0.18 0.01 -0.08 -0.04 2.56 2.28 2yu4A4 MET 38 HE3 -0.39 -0.03 0.00 -0.04 2.10 1.64 2yu4A4 ILE 39 H -0.07 0.34 -0.12 -0.55 8.25 7.86 2yu4A4 ILE 39 HA -0.07 0.02 0.32 -0.75 4.18 3.70 2yu4A4 ILE 39 HB -0.03 0.10 0.11 -0.04 1.89 2.02 2yu4A4 ILE 39 HG12 -0.06 -0.05 -0.00 -0.04 1.49 1.33 2yu4A4 ILE 39 HG13 -0.07 0.07 0.14 -0.04 1.21 1.31 2yu4A4 ILE 39 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2yu4A4 ILE 39 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 2yu4A4 GLU 40 H -0.03 0.28 -0.46 -0.55 8.60 7.85 2yu4A4 GLU 40 HA -0.02 0.04 0.41 -0.75 4.29 3.96 2yu4A4 GLU 40 HB2 -0.02 0.14 0.16 -0.04 2.09 2.33 2yu4A4 GLU 40 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 2yu4A4 GLU 40 HG2 -0.01 -0.10 0.02 -0.04 2.34 2.20 2yu4A4 GLU 40 HG3 -0.01 0.13 0.08 -0.04 2.34 2.49 2yu4A4 SER 41 H -0.03 0.34 -0.34 -0.55 8.46 7.88 2yu4A4 SER 41 HA -0.02 0.02 0.41 -0.75 4.49 4.15 2yu4A4 SER 41 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.00 2yu4A4 SER 41 HB3 -0.04 0.12 0.27 -0.04 3.93 4.25 2yu4A4 ARG 42 H -0.04 0.64 -0.24 -0.55 8.46 8.26 2yu4A4 ARG 42 HA -0.02 0.06 0.34 -0.75 4.34 3.96 2yu4A4 ARG 42 HB2 -0.05 0.04 -0.04 -0.04 1.90 1.81 2yu4A4 ARG 42 HB3 -0.03 -0.10 -0.38 -0.04 1.80 1.24 2yu4A4 ARG 42 HG2 -0.09 0.09 -0.03 -0.04 1.67 1.61 2yu4A4 ARG 42 HG3 -0.15 -0.14 -0.28 -0.04 1.67 1.06 2yu4A4 ARG 42 HD2 -0.13 0.19 -0.13 -0.04 3.22 3.10 2yu4A4 ARG 42 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.06 2yu4A4 GLN 43 H -0.02 0.57 -0.11 -0.55 8.47 8.35 2yu4A4 GLN 43 HA -0.01 0.08 0.36 -0.75 4.36 4.04 2yu4A4 GLN 43 HB2 -0.01 0.18 0.20 -0.04 2.15 2.48 2yu4A4 GLN 43 HB3 -0.01 -0.00 -0.03 -0.04 2.02 1.93 2yu4A4 GLN 43 HG2 -0.01 0.04 0.08 -0.04 2.40 2.47 2yu4A4 GLN 43 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.35 2yu4A4 GLN 43 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 2yu4A4 GLN 43 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 2yu4A4 LYS 44 H -0.01 0.41 -0.43 -0.55 8.42 7.83 2yu4A4 LYS 44 HA -0.00 -0.02 0.38 -0.75 4.32 3.92 2yu4A4 LYS 44 HB2 -0.01 0.26 0.13 -0.04 1.87 2.20 2yu4A4 LYS 44 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 2yu4A4 LYS 44 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 2yu4A4 LYS 44 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 2yu4A4 LYS 44 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2yu4A4 LYS 44 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.65 2yu4A4 LYS 44 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2yu4A4 LYS 44 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 2yu4A4 ARG 45 H -0.01 0.43 -0.52 -0.55 8.46 7.82 2yu4A4 ARG 45 HA 0.00 0.15 0.86 -0.75 4.34 4.60 2yu4A4 ARG 45 HB2 0.00 0.07 0.13 -0.04 1.90 2.06 2yu4A4 ARG 45 HB3 0.00 -0.05 0.19 -0.04 1.80 1.90 2yu4A4 ARG 45 HG2 0.00 0.02 0.00 -0.04 1.67 1.65 2yu4A4 ARG 45 HG3 -0.00 0.01 -0.08 -0.04 1.67 1.56 2yu4A4 ARG 45 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 2yu4A4 ARG 45 HD3 0.00 -0.02 0.03 -0.04 3.22 3.20 2yu4A4 LYS 46 H -0.00 0.59 -0.29 -0.55 8.42 8.16 2yu4A4 LYS 46 HA 0.00 0.02 0.36 -0.75 4.32 3.95 2yu4A4 LYS 46 HB2 0.00 0.10 -0.30 -0.04 1.87 1.63 2yu4A4 LYS 46 HB3 0.00 -0.07 0.24 -0.04 1.79 1.93 2yu4A4 LYS 46 HG2 0.00 -0.05 0.07 -0.04 1.46 1.44 2yu4A4 LYS 46 HG3 0.00 0.07 -0.01 -0.04 1.46 1.48 2yu4A4 LYS 46 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2yu4A4 LYS 46 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 2yu4A4 LYS 46 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 2yu4A4 LYS 46 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2yu4A4 LYS 47 H 0.00 0.51 -0.41 -0.55 8.42 7.97 2yu4A4 LYS 47 HA 0.02 0.16 0.62 -0.75 4.32 4.36 2yu4A4 LYS 47 HB2 0.01 0.16 0.05 -0.04 1.87 2.04 2yu4A4 LYS 47 HB3 0.02 -0.07 -0.02 -0.04 1.79 1.68 2yu4A4 LYS 47 HG2 0.07 -0.06 0.07 -0.04 1.46 1.50 2yu4A4 LYS 47 HG3 0.03 0.12 -0.03 -0.04 1.46 1.54 2yu4A4 LYS 47 HD2 0.02 0.06 0.01 -0.04 1.69 1.73 2yu4A4 LYS 47 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.59 2yu4A4 LYS 47 HE2 0.08 -0.03 0.00 -0.04 2.99 3.00 2yu4A4 LYS 47 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 2yu4A4 LYS 48 H 0.07 0.20 0.11 -0.55 8.42 8.25 2yu4A4 LYS 48 HA 0.01 0.15 0.87 -0.75 4.32 4.60 2yu4A4 LYS 48 HB2 0.03 0.01 0.05 -0.04 1.87 1.91 2yu4A4 LYS 48 HB3 0.03 0.06 -0.12 -0.04 1.79 1.72 2yu4A4 LYS 48 HG2 0.18 -0.07 0.04 -0.04 1.46 1.57 2yu4A4 LYS 48 HG3 0.12 0.11 -0.20 -0.04 1.46 1.45 2yu4A4 LYS 48 HD2 0.03 0.00 -0.02 -0.04 1.69 1.67 2yu4A4 LYS 48 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2yu4A4 LYS 48 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.96 2yu4A4 LYS 48 HE3 0.05 -0.02 0.02 -0.04 2.99 3.01 2yu4A4 ALA 49 H -0.02 0.17 0.13 -0.55 8.40 8.13 2yu4A4 ALA 49 HA -0.27 0.10 0.57 -0.75 4.34 3.98 2yu4A4 ALA 49 HB3 -0.09 0.04 0.05 -0.04 1.41 1.37 2yu4A4 TYR 50 H -0.70 0.24 0.13 -0.55 8.29 7.40 2yu4A4 TYR 50 HA -0.04 -0.01 0.62 -0.75 4.56 4.37 2yu4A4 TYR 50 HB2 -0.03 0.16 0.01 -0.04 3.06 3.16 2yu4A4 TYR 50 HB3 -0.05 0.11 -0.11 -0.04 2.98 2.89 2yu4A4 TYR 50 HD2 -0.03 0.09 -0.32 -0.04 7.15 6.85 2yu4A4 TYR 50 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 2yu4A4 CYS 51 H 0.18 0.13 -0.18 -0.55 8.50 8.08 2yu4A4 CYS 51 HA 0.09 -0.02 0.29 -0.75 4.58 4.18 2yu4A4 CYS 51 HB2 0.24 0.21 -0.01 -0.04 2.97 3.38 2yu4A4 CYS 51 HB3 0.25 0.04 0.01 -0.04 2.97 3.23 2yu4A4 PRO 52 HA 0.04 0.16 0.33 -0.51 4.44 4.47 2yu4A4 PRO 52 HB2 -0.12 -0.04 -0.06 -0.04 2.28 2.03 2yu4A4 PRO 52 HB3 -0.20 0.07 0.07 -0.04 2.02 1.92 2yu4A4 PRO 52 HG2 -0.64 -0.03 -0.02 -0.04 2.03 1.31 2yu4A4 PRO 52 HG3 -0.65 -0.03 0.01 -0.04 2.03 1.32 2yu4A4 PRO 52 HD2 -0.54 -0.06 0.14 -0.04 3.68 3.18 2yu4A4 PRO 52 HD3 -0.38 0.37 0.19 -0.04 3.65 3.80 2yu4A4 GLN 53 H 0.06 -0.04 -0.51 -0.55 8.47 7.43 2yu4A4 GLN 53 HA -0.01 0.04 0.45 -0.75 4.36 4.09 2yu4A4 GLN 53 HB2 -0.26 -0.10 0.06 -0.04 2.15 1.82 2yu4A4 GLN 53 HB3 -0.28 -0.03 0.05 -0.04 2.02 1.72 2yu4A4 GLN 53 HG2 -0.95 -0.05 -0.01 -0.04 2.40 1.36 2yu4A4 GLN 53 HG3 -0.17 0.14 -0.12 -0.04 2.39 2.20 2yu4A4 GLN 53 HE21 -0.03 0.09 0.03 -0.04 6.97 7.02 2yu4A4 GLN 53 HE22 0.01 0.01 0.06 -0.04 7.69 7.73 2yu4A4 ILE 54 H 0.01 0.17 0.27 -0.55 8.25 8.15 2yu4A4 ILE 54 HA 0.03 0.05 0.38 -0.75 4.18 3.88 2yu4A4 ILE 54 HB 0.01 -0.03 0.21 -0.04 1.89 2.04 2yu4A4 ILE 54 HG12 0.02 0.01 0.09 -0.04 1.49 1.58 2yu4A4 ILE 54 HG13 0.02 0.13 0.18 -0.04 1.21 1.51 2yu4A4 ILE 54 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 2yu4A4 ILE 54 HD13 0.01 -0.00 0.13 -0.04 0.88 0.98 2yu4A4 GLY 55 H 0.05 0.22 0.27 -0.55 8.43 8.41 2yu4A4 GLY 55 HA2 0.04 -0.00 0.33 -0.51 4.01 3.87 2yu4A4 GLY 55 HA3 0.05 0.16 0.84 -0.51 4.01 4.56 2yu4A4 CYS 56 H 0.10 0.56 0.17 -0.55 8.50 8.78 2yu4A4 CYS 56 HA 0.14 0.07 0.65 -0.75 4.58 4.69 2yu4A4 CYS 56 HB2 0.33 0.05 0.09 -0.04 2.97 3.40 2yu4A4 CYS 56 HB3 0.21 0.10 0.02 -0.04 2.97 3.26 2yu4A4 SER 57 H 0.11 0.02 0.23 -0.55 8.46 8.27 2yu4A4 SER 57 HA 0.05 0.26 0.83 -0.75 4.49 4.87 2yu4A4 SER 57 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 2yu4A4 SER 57 HB3 0.05 0.05 0.04 -0.04 3.93 4.03 2yu4A4 HIS 58 H 0.19 -0.11 0.12 -0.55 8.41 8.07 2yu4A4 HIS 58 HA 0.04 0.09 0.38 -0.75 4.63 4.39 2yu4A4 HIS 58 HB2 0.06 0.04 0.16 -0.04 3.26 3.48 2yu4A4 HIS 58 HB3 0.11 -0.06 0.02 -0.04 3.20 3.22 2yu4A4 HIS 58 HD2 0.09 -0.06 -0.05 -0.04 6.97 6.90 2yu4A4 HIS 58 HE1 0.03 0.08 0.03 -0.04 7.75 7.84 2yu4A4 THR 59 H -0.67 0.11 0.15 -0.55 8.28 7.32 2yu4A4 THR 59 HA 0.05 -0.08 0.62 -0.75 4.39 4.23 2yu4A4 THR 59 HB -0.02 0.01 0.17 -0.04 4.32 4.44 2yu4A4 THR 59 HG23 -0.06 0.07 -0.07 -0.04 1.22 1.12 2yu4A4 ASP 60 H -0.67 0.01 0.04 -0.55 8.40 7.24 2yu4A4 ASP 60 HA -0.06 0.29 0.90 -0.75 4.63 5.01 2yu4A4 ASP 60 HB2 -0.33 -0.09 -0.02 -0.04 2.71 2.24 2yu4A4 ASP 60 HB3 0.03 -0.04 0.13 -0.04 2.70 2.78 2yu4A4 ILE 61 H 0.01 0.58 0.13 -0.55 8.25 8.42 2yu4A4 ILE 61 HA 0.11 0.08 0.93 -0.75 4.18 4.55 2yu4A4 ILE 61 HB -0.01 0.02 -0.20 -0.04 1.89 1.66 2yu4A4 ILE 61 HG12 0.20 -0.02 -0.21 -0.04 1.49 1.42 2yu4A4 ILE 61 HG13 0.11 -0.09 -0.59 -0.04 1.21 0.60 2yu4A4 ILE 61 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 2yu4A4 ILE 61 HD13 0.02 0.01 -0.47 -0.04 0.88 0.40 2yu4A4 ARG 62 H 0.06 0.17 0.13 -0.55 8.46 8.26 2yu4A4 ARG 62 HA 0.01 0.26 0.98 -0.75 4.34 4.85 2yu4A4 ARG 62 HB2 0.03 0.00 0.08 -0.04 1.90 1.98 2yu4A4 ARG 62 HB3 0.02 -0.09 0.04 -0.04 1.80 1.73 2yu4A4 ARG 62 HG2 0.02 0.13 -0.03 -0.04 1.67 1.74 2yu4A4 ARG 62 HG3 0.03 0.01 -0.21 -0.04 1.67 1.46 2yu4A4 ARG 62 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 2yu4A4 ARG 62 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2yu4A4 LYS 63 H 0.01 0.27 0.14 -0.55 8.42 8.28 2yu4A4 LYS 63 HA 0.02 0.09 0.32 -0.75 4.32 3.99 2yu4A4 LYS 63 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 2yu4A4 LYS 63 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 2yu4A4 LYS 63 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 2yu4A4 LYS 63 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 2yu4A4 LYS 63 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 2yu4A4 LYS 63 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2yu4A4 LYS 63 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2yu4A4 LYS 63 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 2yu4A4 SER 64 H 0.02 0.00 -0.42 -0.55 8.46 7.51 2yu4A4 SER 64 HA 0.01 0.17 0.47 -0.75 4.49 4.39 2yu4A4 SER 64 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 2yu4A4 SER 64 HB3 0.02 0.02 -0.07 -0.04 3.93 3.85 2yu4A4 ASP 65 H 0.03 0.32 -0.34 -0.55 8.40 7.86 2yu4A4 ASP 65 HA 0.02 0.22 0.69 -0.75 4.63 4.81 2yu4A4 ASP 65 HB2 0.05 0.00 0.20 -0.04 2.71 2.92 2yu4A4 ASP 65 HB3 0.04 -0.35 0.33 -0.04 2.70 2.68 2yu4A4 LEU 66 H 0.02 0.31 -0.72 -0.55 8.37 7.43 2yu4A4 LEU 66 HA 0.04 0.14 0.86 -0.75 4.35 4.64 2yu4A4 LEU 66 HB2 0.02 0.26 0.13 -0.04 1.64 2.01 2yu4A4 LEU 66 HB3 0.03 -0.04 -0.10 -0.04 1.64 1.50 2yu4A4 LEU 66 HG 0.04 0.03 -0.21 -0.04 1.64 1.46 2yu4A4 LEU 66 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 2yu4A4 LEU 66 HD23 0.10 -0.00 -0.20 -0.04 0.89 0.75 2yu4A4 ILE 67 H 0.01 0.62 0.25 -0.55 8.25 8.58 2yu4A4 ILE 67 HA 0.00 0.18 0.85 -0.75 4.18 4.47 2yu4A4 ILE 67 HB -0.01 -0.03 0.02 -0.04 1.89 1.84 2yu4A4 ILE 67 HG12 0.00 0.12 -0.12 -0.04 1.49 1.45 2yu4A4 ILE 67 HG13 -0.01 -0.16 -0.14 -0.04 1.21 0.86 2yu4A4 ILE 67 HG23 0.00 0.03 -0.19 -0.04 0.93 0.74 2yu4A4 ILE 67 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 2yu4A4 GLN 68 H -0.01 0.19 0.15 -0.55 8.47 8.25 2yu4A4 GLN 68 HA -0.02 0.18 0.84 -0.75 4.36 4.60 2yu4A4 GLN 68 HB2 -0.01 -0.01 0.16 -0.04 2.15 2.25 2yu4A4 GLN 68 HB3 -0.02 0.04 -0.00 -0.04 2.02 1.99 2yu4A4 GLN 68 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.31 2yu4A4 GLN 68 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.29 2yu4A4 GLN 68 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.88 2yu4A4 GLN 68 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2yu4A4 ASP 69 H -0.04 0.46 0.28 -0.55 8.40 8.55 2yu4A4 ASP 69 HA -0.03 0.13 0.72 -0.75 4.63 4.70 2yu4A4 ASP 69 HB2 -0.05 0.04 0.04 -0.04 2.71 2.70 2yu4A4 ASP 69 HB3 -0.08 -0.03 0.13 -0.04 2.70 2.68 2yu4A4 GLU 70 H -0.03 0.34 0.23 -0.55 8.60 8.59 2yu4A4 GLU 70 HA -0.03 0.09 0.49 -0.75 4.29 4.08 2yu4A4 GLU 70 HB2 -0.02 0.10 0.17 -0.04 2.09 2.29 2yu4A4 GLU 70 HB3 -0.02 0.05 0.02 -0.04 1.99 2.00 2yu4A4 GLU 70 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.29 2yu4A4 GLU 70 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 2yu4A4 ALA 71 H -0.03 0.12 -0.06 -0.55 8.40 7.89 2yu4A4 ALA 71 HA -0.01 0.11 0.34 -0.75 4.34 4.02 2yu4A4 ALA 71 HB3 -0.01 0.04 0.04 -0.04 1.41 1.43 2yu4A4 LEU 72 H -0.07 0.09 -0.70 -0.55 8.37 7.14 2yu4A4 LEU 72 HA -0.13 0.19 0.70 -0.75 4.35 4.35 2yu4A4 LEU 72 HB2 -0.15 -0.05 -0.01 -0.04 1.64 1.40 2yu4A4 LEU 72 HB3 -0.24 0.08 -0.01 -0.04 1.64 1.42 2yu4A4 LEU 72 HG -0.34 0.06 -0.02 -0.04 1.64 1.30 2yu4A4 LEU 72 HD13 -0.21 -0.01 -0.09 -0.04 0.93 0.59 2yu4A4 LEU 72 HD23 -1.43 -0.00 -0.09 -0.04 0.89 -0.67 2yu4A4 ARG 73 H -0.09 0.35 0.08 -0.55 8.46 8.24 2yu4A4 ARG 73 HA -0.10 0.07 0.43 -0.75 4.34 3.98 2yu4A4 ARG 73 HB2 -0.05 -0.02 0.28 -0.04 1.90 2.08 2yu4A4 ARG 73 HB3 -0.03 0.02 0.02 -0.04 1.80 1.76 2yu4A4 ARG 73 HG2 -0.06 0.06 0.13 -0.04 1.67 1.76 2yu4A4 ARG 73 HG3 -0.06 0.08 0.06 -0.04 1.67 1.71 2yu4A4 ARG 73 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 2yu4A4 ARG 73 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.15 2yu4A4 ARG 74 H -0.03 0.59 -0.08 -0.55 8.46 8.39 2yu4A4 ARG 74 HA -0.00 0.04 0.39 -0.75 4.34 4.02 2yu4A4 ARG 74 HB2 -0.00 0.08 0.00 -0.04 1.90 1.94 2yu4A4 ARG 74 HB3 0.01 0.00 0.02 -0.04 1.80 1.79 2yu4A4 ARG 74 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 2yu4A4 ARG 74 HG3 -0.01 0.01 0.07 -0.04 1.67 1.69 2yu4A4 ARG 74 HD2 -0.01 -0.05 -0.11 -0.04 3.22 3.00 2yu4A4 ARG 74 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.17 2yu4A4 ALA 75 H -0.02 0.16 -0.64 -0.55 8.40 7.35 2yu4A4 ALA 75 HA 0.06 0.06 0.45 -0.75 4.34 4.16 2yu4A4 ALA 75 HB3 0.10 0.03 0.13 -0.04 1.41 1.62 2yu4A4 ILE 76 H -0.05 0.58 0.05 -0.55 8.25 8.28 2yu4A4 ILE 76 HA 0.16 0.02 0.41 -0.75 4.18 4.01 2yu4A4 ILE 76 HB -0.03 0.11 0.14 -0.04 1.89 2.07 2yu4A4 ILE 76 HG12 -0.02 -0.06 0.03 -0.04 1.49 1.40 2yu4A4 ILE 76 HG13 -0.33 0.15 0.09 -0.04 1.21 1.07 2yu4A4 ILE 76 HG23 0.07 0.01 0.05 -0.04 0.93 1.02 2yu4A4 ILE 76 HD13 -0.24 0.05 -0.14 -0.04 0.88 0.51 2yu4A4 GLU 77 H 0.02 0.42 -0.38 -0.55 8.60 8.11 2yu4A4 GLU 77 HA 0.05 0.03 0.51 -0.75 4.29 4.12 2yu4A4 GLU 77 HB2 0.02 0.11 0.17 -0.04 2.09 2.34 2yu4A4 GLU 77 HB3 0.03 -0.00 -0.02 -0.04 1.99 1.95 2yu4A4 GLU 77 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 2yu4A4 GLU 77 HG3 0.01 -0.02 0.01 -0.04 2.34 2.29 2yu4A4 ASN 78 H 0.06 0.49 -0.12 -0.55 8.53 8.41 2yu4A4 ASN 78 HA 0.04 0.02 0.46 -0.75 4.76 4.53 2yu4A4 ASN 78 HB2 0.05 0.21 0.25 -0.04 2.88 3.35 2yu4A4 ASN 78 HB3 0.08 0.02 0.03 -0.04 2.79 2.88 2yu4A4 ASN 78 HD21 0.05 0.01 0.00 -0.04 7.03 7.05 2yu4A4 ASN 78 HD22 0.03 -0.02 0.03 -0.04 7.74 7.73 2yu4A4 HIS 79 H 0.16 0.34 -0.39 -0.55 8.41 7.97 2yu4A4 HIS 79 HA 0.03 0.12 0.63 -0.75 4.63 4.65 2yu4A4 HIS 79 HB2 0.07 0.05 0.06 -0.04 3.26 3.39 2yu4A4 HIS 79 HB3 0.07 0.06 0.09 -0.04 3.20 3.38 2yu4A4 HIS 79 HD2 0.04 -0.02 -0.07 -0.04 6.97 6.87 2yu4A4 HIS 79 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 2yu4A4 ASN 80 H 0.09 0.31 -0.17 -0.55 8.53 8.21 2yu4A4 ASN 80 HA -0.04 0.07 0.63 -0.75 4.76 4.66 2yu4A4 ASN 80 HB2 0.06 0.12 0.28 -0.04 2.88 3.30 2yu4A4 ASN 80 HB3 0.06 -0.02 0.00 -0.04 2.79 2.79 2yu4A4 ASN 80 HD21 0.14 0.09 0.02 -0.04 7.03 7.24 2yu4A4 ASN 80 HD22 0.10 -0.08 0.02 -0.04 7.74 7.74 2yu4A4 LYS 81 H 0.04 0.62 0.02 -0.55 8.42 8.55 2yu4A4 LYS 81 HA 0.09 0.03 0.39 -0.75 4.32 4.08 2yu4A4 LYS 81 HB2 0.03 -0.03 0.07 -0.04 1.87 1.91 2yu4A4 LYS 81 HB3 0.04 0.04 0.14 -0.04 1.79 1.97 2yu4A4 LYS 81 HG2 0.03 -0.08 0.04 -0.04 1.46 1.41 2yu4A4 LYS 81 HG3 0.02 0.06 -0.02 -0.04 1.46 1.48 2yu4A4 LYS 81 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 2yu4A4 LYS 81 HD3 0.02 0.04 -0.43 -0.04 1.68 1.26 2yu4A4 LYS 81 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2yu4A4 LYS 81 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2yu4A4 LYS 82 H -0.03 0.11 -0.72 -0.55 8.42 7.22 2yu4A4 LYS 82 HA -0.01 0.05 0.34 -0.75 4.32 3.94 2yu4A4 LYS 82 HB2 -0.05 0.15 0.10 -0.04 1.87 2.03 2yu4A4 LYS 82 HB3 -0.14 0.04 -0.04 -0.04 1.79 1.61 2yu4A4 LYS 82 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.31 2yu4A4 LYS 82 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 2yu4A4 LYS 82 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 2yu4A4 LYS 82 HD3 0.00 0.08 0.03 -0.04 1.68 1.75 2yu4A4 LYS 82 HE2 0.04 0.05 0.01 -0.04 2.99 3.04 2yu4A4 LYS 82 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2yu4A4 ARG 83 H -0.11 0.21 -0.29 -0.55 8.46 7.72 2yu4A4 ARG 83 HA -0.09 -0.00 0.36 -0.75 4.34 3.85 2yu4A4 ARG 83 HB2 -0.16 0.09 0.20 -0.04 1.90 2.00 2yu4A4 ARG 83 HB3 -0.22 -0.01 -0.02 -0.04 1.80 1.50 2yu4A4 ARG 83 HG2 -0.12 -0.01 0.05 -0.04 1.67 1.55 2yu4A4 ARG 83 HG3 -0.12 -0.04 0.05 -0.04 1.67 1.52 2yu4A4 ARG 83 HD2 -0.09 0.03 0.06 -0.04 3.22 3.17 2yu4A4 ARG 83 HD3 -0.07 -0.04 0.03 -0.04 3.22 3.10 2yu4A4 HIS 84 H -0.00 0.26 -0.30 -0.55 8.41 7.83 2yu4A4 HIS 84 HA 0.00 -0.02 0.47 -0.75 4.63 4.33 2yu4A4 HIS 84 HB2 -0.00 0.03 0.13 -0.04 3.26 3.38 2yu4A4 HIS 84 HB3 0.01 0.00 -0.01 -0.04 3.20 3.15 2yu4A4 HIS 84 HD2 0.01 0.06 0.00 -0.04 6.97 7.00 2yu4A4 HIS 84 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 2yu4A4 ARG 85 H 0.08 0.17 0.29 -0.55 8.46 8.44 2yu4A4 ARG 85 HA 0.04 0.11 0.61 -0.75 4.34 4.34 2yu4A4 ARG 85 HB2 0.05 -0.10 0.07 -0.04 1.90 1.88 2yu4A4 ARG 85 HB3 0.03 0.11 0.08 -0.04 1.80 1.97 2yu4A4 ARG 85 HG2 0.08 -0.02 0.19 -0.04 1.67 1.88 2yu4A4 ARG 85 HG3 0.10 -0.05 -0.05 -0.04 1.67 1.63 2yu4A4 ARG 85 HD2 0.02 0.01 0.06 -0.04 3.22 3.27 2yu4A4 ARG 85 HD3 0.02 0.06 0.11 -0.04 3.22 3.37 2yu4A4 HIS 86 H -0.02 0.09 0.11 -0.55 8.41 8.05 2yu4A4 HIS 86 HA 0.01 -0.06 0.38 -0.75 4.63 4.20 2yu4A4 HIS 86 HB2 0.01 0.01 -0.42 -0.04 3.26 2.83 2yu4A4 HIS 86 HB3 0.01 0.01 0.17 -0.04 3.20 3.35 2yu4A4 HIS 86 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.86 2yu4A4 HIS 86 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2yu4A4 SER 87 H 0.03 0.13 0.03 -0.55 8.46 8.10 2yu4A4 SER 87 HA 0.03 0.16 0.77 -0.75 4.49 4.69 2yu4A4 SER 87 HB2 0.01 0.01 -0.05 -0.04 3.95 3.88 2yu4A4 SER 87 HB3 -0.01 -0.05 -0.11 -0.04 3.93 3.72 2yu4A4 GLU 88 H 0.02 0.21 0.02 -0.55 8.60 8.32 2yu4A4 GLU 88 HA 0.02 0.09 0.76 -0.75 4.29 4.41 2yu4A4 GLU 88 HB2 0.04 -0.02 0.03 -0.04 2.09 2.09 2yu4A4 GLU 88 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 2yu4A4 GLU 88 HG2 0.01 0.03 -0.12 -0.04 2.34 2.22 2yu4A4 GLU 88 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 2yu4A4 SER 89 H 0.00 0.17 0.16 -0.55 8.46 8.25 2yu4A4 SER 89 HA -0.01 0.04 0.43 -0.75 4.49 4.20 2yu4A4 SER 89 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.87 2yu4A4 SER 89 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 2yu4A4 GLY 90 H -0.01 0.11 0.06 -0.55 8.43 8.05 2yu4A4 GLY 90 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.82 2yu4A4 GLY 90 HA3 -0.00 0.15 0.51 -0.51 4.01 4.15 2yu4A4 PRO 91 HA -0.01 0.14 0.43 -0.51 4.44 4.50 2yu4A4 PRO 91 HB2 -0.00 0.06 -0.08 -0.04 2.28 2.21 2yu4A4 PRO 91 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2yu4A4 PRO 91 HG2 -0.00 -0.06 0.04 -0.04 2.03 1.97 2yu4A4 PRO 91 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 2yu4A4 PRO 91 HD2 -0.00 0.11 0.18 -0.04 3.68 3.93 2yu4A4 PRO 91 HD3 -0.01 0.08 0.17 -0.04 3.65 3.86 2yu4A4 SER 92 H -0.00 0.00 -0.26 -0.55 8.46 7.65 2yu4A4 SER 92 HA -0.00 -0.03 0.25 -0.75 4.49 3.96 2yu4A4 SER 92 HB2 -0.00 0.23 -0.13 -0.04 3.95 4.01 2yu4A4 SER 92 HB3 -0.00 0.00 0.09 -0.04 3.93 3.98 2yu4A4 SER 93 H -0.00 -0.03 -0.01 -0.55 8.46 7.87 2yu4A4 SER 93 HA -0.00 0.24 0.65 -0.75 4.49 4.62 2yu4A4 SER 93 HB2 -0.00 -0.11 0.09 -0.04 3.95 3.88 2yu4A4 SER 93 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 2yu4A4 GLY 94 H -0.00 -0.02 0.00 -0.55 8.43 7.86 2yu4A4 GLY 94 HA2 -0.00 0.26 0.48 -0.51 4.01 4.24 2yu4A4 GLY 94 HA3 -0.00 0.06 0.12 -0.51 4.01 3.68