============================================================================= 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. HIS 26 0.900 1.524 9.539 -1.262 -99.200 -91.000 PHE 49 1.000 -3.804 -25.298 3.056 -99.200 -91.000 TYR 58 0.840 -5.064 -22.741 8.140 -99.200 -91.000 TYR 64 0.840 4.652 -17.159 5.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uk5A19 GLY 1 HA2 0.01 -0.03 0.14 -0.51 4.01 3.62 1uk5A19 GLY 1 HA3 0.01 -0.08 0.18 -0.51 4.01 3.61 1uk5A19 SER 2 H 0.01 0.17 0.07 -0.55 8.46 8.16 1uk5A19 SER 2 HA 0.01 0.15 0.77 -0.75 4.49 4.67 1uk5A19 SER 2 HB2 0.01 0.04 -0.20 -0.04 3.95 3.76 1uk5A19 SER 2 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 1uk5A19 SER 3 H 0.01 0.31 0.19 -0.55 8.46 8.42 1uk5A19 SER 3 HA 0.02 0.17 0.71 -0.75 4.49 4.63 1uk5A19 SER 3 HB2 0.02 -0.05 -0.17 -0.04 3.95 3.71 1uk5A19 SER 3 HB3 0.03 -0.07 -0.02 -0.04 3.93 3.83 1uk5A19 GLY 4 H 0.02 0.13 0.09 -0.55 8.43 8.13 1uk5A19 GLY 4 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 1uk5A19 GLY 4 HA3 0.01 0.20 0.67 -0.51 4.01 4.38 1uk5A19 SER 5 H 0.01 0.03 0.03 -0.55 8.46 7.98 1uk5A19 SER 5 HA 0.01 0.21 0.66 -0.75 4.49 4.61 1uk5A19 SER 5 HB2 0.01 -0.09 -0.10 -0.04 3.95 3.74 1uk5A19 SER 5 HB3 0.01 0.00 -0.00 -0.04 3.93 3.90 1uk5A19 SER 6 H 0.01 0.01 0.10 -0.55 8.46 8.03 1uk5A19 SER 6 HA -0.00 0.14 0.57 -0.75 4.49 4.45 1uk5A19 SER 6 HB2 0.00 -0.11 -0.11 -0.04 3.95 3.69 1uk5A19 SER 6 HB3 0.00 0.19 0.05 -0.04 3.93 4.12 1uk5A19 GLY 7 H 0.00 0.06 0.18 -0.55 8.43 8.13 1uk5A19 GLY 7 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1uk5A19 GLY 7 HA3 -0.00 0.16 0.68 -0.51 4.01 4.33 1uk5A19 ALA 8 H -0.00 0.31 0.21 -0.55 8.40 8.37 1uk5A19 ALA 8 HA -0.00 0.09 0.44 -0.75 4.34 4.11 1uk5A19 ALA 8 HB3 0.00 0.04 -0.01 -0.04 1.41 1.40 1uk5A19 PRO 9 HA -0.01 0.12 0.57 -0.51 4.44 4.62 1uk5A19 PRO 9 HB2 -0.00 0.08 0.01 -0.04 2.28 2.33 1uk5A19 PRO 9 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 1uk5A19 PRO 9 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 1uk5A19 PRO 9 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1uk5A19 PRO 9 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 1uk5A19 PRO 9 HD3 -0.00 0.11 0.19 -0.04 3.65 3.91 1uk5A19 ALA 10 H -0.00 0.22 0.22 -0.55 8.40 8.29 1uk5A19 ALA 10 HA -0.00 0.13 0.81 -0.75 4.34 4.53 1uk5A19 ALA 10 HB3 -0.00 0.05 0.02 -0.04 1.41 1.44 1uk5A19 GLU 11 H 0.00 0.12 0.15 -0.55 8.60 8.32 1uk5A19 GLU 11 HA 0.00 0.17 0.87 -0.75 4.29 4.59 1uk5A19 GLU 11 HB2 0.00 -0.09 0.09 -0.04 2.09 2.05 1uk5A19 GLU 11 HB3 0.00 0.06 0.04 -0.04 1.99 2.05 1uk5A19 GLU 11 HG2 0.00 0.09 0.04 -0.04 2.34 2.43 1uk5A19 GLU 11 HG3 0.00 0.01 0.10 -0.04 2.34 2.42 1uk5A19 PRO 12 HA 0.00 0.13 0.48 -0.51 4.44 4.54 1uk5A19 PRO 12 HB2 0.00 0.09 0.09 -0.04 2.28 2.42 1uk5A19 PRO 12 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1uk5A19 PRO 12 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1uk5A19 PRO 12 HG3 0.00 0.02 0.09 -0.04 2.03 2.11 1uk5A19 PRO 12 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 1uk5A19 PRO 12 HD3 0.00 0.20 0.29 -0.04 3.65 4.10 1uk5A19 ALA 13 H 0.01 0.07 0.07 -0.55 8.40 8.00 1uk5A19 ALA 13 HA 0.00 0.22 0.85 -0.75 4.34 4.65 1uk5A19 ALA 13 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1uk5A19 ALA 14 H 0.01 0.22 0.05 -0.55 8.40 8.12 1uk5A19 ALA 14 HA 0.01 0.02 0.35 -0.75 4.34 3.96 1uk5A19 ALA 14 HB3 0.00 -0.01 -0.10 -0.04 1.41 1.26 1uk5A19 PRO 15 HA 0.00 0.08 0.60 -0.51 4.44 4.61 1uk5A19 PRO 15 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 1uk5A19 PRO 15 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1uk5A19 PRO 15 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1uk5A19 PRO 15 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 1uk5A19 PRO 15 HD2 0.00 -0.04 0.18 -0.04 3.68 3.78 1uk5A19 PRO 15 HD3 0.00 0.18 0.02 -0.04 3.65 3.81 1uk5A19 LYS 16 H 0.01 0.17 0.25 -0.55 8.42 8.29 1uk5A19 LYS 16 HA 0.01 0.22 0.86 -0.75 4.32 4.65 1uk5A19 LYS 16 HB2 0.01 0.02 -0.02 -0.04 1.87 1.84 1uk5A19 LYS 16 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.73 1uk5A19 LYS 16 HG2 0.01 0.00 0.10 -0.04 1.46 1.53 1uk5A19 LYS 16 HG3 0.01 0.10 -0.06 -0.04 1.46 1.47 1uk5A19 LYS 16 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 1uk5A19 LYS 16 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1uk5A19 LYS 16 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 1uk5A19 LYS 16 HE3 0.01 0.05 -0.08 -0.04 2.99 2.92 1uk5A19 SER 17 H 0.01 0.39 0.20 -0.55 8.46 8.51 1uk5A19 SER 17 HA 0.00 0.04 0.43 -0.75 4.49 4.21 1uk5A19 SER 17 HB2 0.00 0.02 -0.46 -0.04 3.95 3.47 1uk5A19 SER 17 HB3 0.00 0.04 -0.18 -0.04 3.93 3.75 1uk5A19 GLY 18 H 0.00 0.01 0.11 -0.55 8.43 8.01 1uk5A19 GLY 18 HA2 0.01 0.27 0.85 -0.51 4.01 4.62 1uk5A19 GLY 18 HA3 0.00 -0.03 0.29 -0.51 4.01 3.76 1uk5A19 GLU 19 H 0.00 0.00 0.12 -0.55 8.60 8.18 1uk5A19 GLU 19 HA 0.00 -0.09 0.43 -0.75 4.29 3.89 1uk5A19 GLU 19 HB2 0.00 -0.03 -0.38 -0.04 2.09 1.64 1uk5A19 GLU 19 HB3 0.00 0.11 0.16 -0.04 1.99 2.22 1uk5A19 GLU 19 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1uk5A19 GLU 19 HG3 0.00 -0.01 0.07 -0.04 2.34 2.36 1uk5A19 ALA 20 H 0.00 0.00 0.10 -0.55 8.40 7.96 1uk5A19 ALA 20 HA 0.00 0.32 0.83 -0.75 4.34 4.73 1uk5A19 ALA 20 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 1uk5A19 GLU 21 H 0.00 -0.00 0.07 -0.55 8.60 8.12 1uk5A19 GLU 21 HA 0.00 0.27 0.96 -0.75 4.29 4.76 1uk5A19 GLU 21 HB2 0.00 -0.09 0.02 -0.04 2.09 1.98 1uk5A19 GLU 21 HB3 0.00 0.02 -0.06 -0.04 1.99 1.92 1uk5A19 GLU 21 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 1uk5A19 GLU 21 HG3 0.00 0.08 0.01 -0.04 2.34 2.39 1uk5A19 THR 22 H 0.00 0.17 -0.01 -0.55 8.28 7.89 1uk5A19 THR 22 HA 0.00 0.15 0.70 -0.75 4.39 4.49 1uk5A19 THR 22 HB 0.00 -0.01 0.02 -0.04 4.32 4.29 1uk5A19 THR 22 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1uk5A19 PRO 23 HA 0.00 0.13 0.53 -0.51 4.44 4.59 1uk5A19 PRO 23 HB2 0.01 0.12 -0.02 -0.04 2.28 2.34 1uk5A19 PRO 23 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 1uk5A19 PRO 23 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 1uk5A19 PRO 23 HG3 0.01 0.02 -0.01 -0.04 2.03 2.00 1uk5A19 PRO 23 HD2 0.01 0.10 0.09 -0.04 3.68 3.84 1uk5A19 PRO 23 HD3 0.00 0.09 -0.16 -0.04 3.65 3.54 1uk5A19 PRO 24 HA 0.00 0.06 0.53 -0.51 4.44 4.53 1uk5A19 PRO 24 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 1uk5A19 PRO 24 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1uk5A19 PRO 24 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 1uk5A19 PRO 24 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1uk5A19 PRO 24 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1uk5A19 PRO 24 HD3 0.00 0.14 0.23 -0.04 3.65 3.98 1uk5A19 LYS 25 H 0.01 0.17 0.05 -0.55 8.42 8.09 1uk5A19 LYS 25 HA 0.02 0.12 0.48 -0.75 4.32 4.19 1uk5A19 LYS 25 HB2 0.05 -0.12 0.18 -0.04 1.87 1.94 1uk5A19 LYS 25 HB3 0.02 0.19 -0.16 -0.04 1.79 1.81 1uk5A19 LYS 25 HG2 0.03 0.06 -0.06 -0.04 1.46 1.46 1uk5A19 LYS 25 HG3 0.06 -0.15 0.09 -0.04 1.46 1.42 1uk5A19 LYS 25 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1uk5A19 LYS 25 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.54 1uk5A19 LYS 25 HE2 0.01 -0.13 -1.15 -0.04 2.99 1.68 1uk5A19 LYS 25 HE3 0.01 0.05 -0.19 -0.04 2.99 2.82 1uk5A19 HIS 26 H 0.12 0.12 0.15 -0.55 8.41 8.26 1uk5A19 HIS 26 HA -0.00 0.26 0.71 -0.75 4.63 4.85 1uk5A19 HIS 26 HB2 -0.00 0.08 0.12 -0.04 3.26 3.42 1uk5A19 HIS 26 HB3 -0.00 -0.09 0.11 -0.04 3.20 3.18 1uk5A19 HIS 26 HD2 -0.00 0.07 0.05 -0.04 6.97 7.04 1uk5A19 HIS 26 HE1 -0.00 0.14 0.10 -0.04 7.75 7.96 1uk5A19 PRO 27 HA 0.00 0.14 0.54 -0.51 4.44 4.61 1uk5A19 PRO 27 HB2 -0.05 0.08 -0.00 -0.04 2.28 2.27 1uk5A19 PRO 27 HB3 -0.06 0.10 0.10 -0.04 2.02 2.11 1uk5A19 PRO 27 HG2 -0.26 0.05 0.12 -0.04 2.03 1.90 1uk5A19 PRO 27 HG3 -0.18 0.12 0.12 -0.04 2.03 2.04 1uk5A19 PRO 27 HD2 -1.50 0.02 0.28 -0.04 3.68 2.44 1uk5A19 PRO 27 HD3 -0.35 0.29 0.33 -0.04 3.65 3.88 1uk5A19 GLY 28 H 0.26 0.15 0.01 -0.55 8.43 8.30 1uk5A19 GLY 28 HA2 0.12 0.17 0.36 -0.51 4.01 4.16 1uk5A19 GLY 28 HA3 0.30 0.05 0.29 -0.51 4.01 4.13 1uk5A19 VAL 29 H 0.29 0.01 -0.52 -0.55 8.24 7.47 1uk5A19 VAL 29 HA 0.02 0.18 0.57 -0.75 4.13 4.14 1uk5A19 VAL 29 HB 0.07 0.08 0.09 -0.04 2.12 2.32 1uk5A19 VAL 29 HG13 0.01 0.02 -0.01 -0.04 0.97 0.94 1uk5A19 VAL 29 HG23 -0.08 0.02 -0.23 -0.04 0.95 0.62 1uk5A19 LEU 30 H 0.07 0.43 0.00 -0.55 8.37 8.32 1uk5A19 LEU 30 HA 0.02 -0.02 0.37 -0.75 4.35 3.96 1uk5A19 LEU 30 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 1uk5A19 LEU 30 HB3 0.01 0.01 0.02 -0.04 1.64 1.65 1uk5A19 LEU 30 HG 0.04 0.06 0.13 -0.04 1.64 1.83 1uk5A19 LEU 30 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.64 1uk5A19 LEU 30 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1uk5A19 LYS 31 H 0.04 0.39 -0.69 -0.55 8.42 7.61 1uk5A19 LYS 31 HA 0.02 -0.01 0.29 -0.75 4.32 3.86 1uk5A19 LYS 31 HB2 0.04 0.09 0.06 -0.04 1.87 2.02 1uk5A19 LYS 31 HB3 0.02 0.05 -0.03 -0.04 1.79 1.79 1uk5A19 LYS 31 HG2 0.01 0.02 0.05 -0.04 1.46 1.51 1uk5A19 LYS 31 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1uk5A19 LYS 31 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1uk5A19 LYS 31 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 1uk5A19 LYS 31 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1uk5A19 LYS 31 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1uk5A19 VAL 32 H 0.02 0.81 -0.38 -0.55 8.24 8.13 1uk5A19 VAL 32 HA 0.01 0.17 0.73 -0.75 4.13 4.29 1uk5A19 VAL 32 HB 0.00 -0.00 -0.01 -0.04 2.12 2.07 1uk5A19 VAL 32 HG13 0.01 0.06 -0.02 -0.04 0.97 0.98 1uk5A19 VAL 32 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 1uk5A19 GLU 33 H 0.01 0.18 0.07 -0.55 8.60 8.31 1uk5A19 GLU 33 HA 0.01 -0.01 0.35 -0.75 4.29 3.88 1uk5A19 GLU 33 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 1uk5A19 GLU 33 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1uk5A19 GLU 33 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1uk5A19 GLU 33 HG3 0.02 -0.08 -0.09 -0.04 2.34 2.15 1uk5A19 ALA 34 H 0.01 0.78 -0.35 -0.55 8.40 8.29 1uk5A19 ALA 34 HA 0.00 0.02 0.35 -0.75 4.34 3.96 1uk5A19 ALA 34 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36 1uk5A19 ILE 35 H 0.00 0.39 -0.36 -0.55 8.25 7.74 1uk5A19 ILE 35 HA -0.00 0.08 0.66 -0.75 4.18 4.16 1uk5A19 ILE 35 HB 0.00 0.10 0.23 -0.04 1.89 2.18 1uk5A19 ILE 35 HG12 0.00 -0.05 0.03 -0.04 1.49 1.44 1uk5A19 ILE 35 HG13 0.00 -0.08 -0.04 -0.04 1.21 1.05 1uk5A19 ILE 35 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.81 1uk5A19 ILE 35 HD13 0.01 0.01 -0.05 -0.04 0.88 0.80 1uk5A19 LEU 36 H 0.00 0.75 0.15 -0.55 8.37 8.72 1uk5A19 LEU 36 HA 0.00 -0.04 0.34 -0.75 4.35 3.90 1uk5A19 LEU 36 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 1uk5A19 LEU 36 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 1uk5A19 LEU 36 HG 0.00 -0.05 -0.03 -0.04 1.64 1.53 1uk5A19 LEU 36 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 1uk5A19 LEU 36 HD23 0.00 -0.05 -0.06 -0.04 0.89 0.74 1uk5A19 GLU 37 H -0.00 0.48 -0.62 -0.55 8.60 7.92 1uk5A19 GLU 37 HA -0.00 0.04 0.33 -0.75 4.29 3.91 1uk5A19 GLU 37 HB2 -0.00 0.19 0.08 -0.04 2.09 2.31 1uk5A19 GLU 37 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.84 1uk5A19 GLU 37 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1uk5A19 GLU 37 HG3 -0.00 -0.00 -0.04 -0.04 2.34 2.25 1uk5A19 LYS 38 H -0.01 0.44 -0.15 -0.55 8.42 8.15 1uk5A19 LYS 38 HA -0.02 0.03 0.51 -0.75 4.32 4.08 1uk5A19 LYS 38 HB2 -0.01 0.09 0.19 -0.04 1.87 2.09 1uk5A19 LYS 38 HB3 -0.04 -0.07 0.04 -0.04 1.79 1.68 1uk5A19 LYS 38 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 1uk5A19 LYS 38 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1uk5A19 LYS 38 HD2 -0.01 0.31 0.16 -0.04 1.69 2.11 1uk5A19 LYS 38 HD3 -0.02 -0.05 0.08 -0.04 1.68 1.65 1uk5A19 LYS 38 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.89 1uk5A19 LYS 38 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1uk5A19 VAL 39 H -0.00 0.57 -0.05 -0.55 8.24 8.21 1uk5A19 VAL 39 HA 0.01 -0.03 0.33 -0.75 4.13 3.70 1uk5A19 VAL 39 HB 0.00 0.14 0.18 -0.04 2.12 2.41 1uk5A19 VAL 39 HG13 0.01 -0.04 -0.10 -0.04 0.97 0.80 1uk5A19 VAL 39 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 1uk5A19 GLN 40 H 0.00 0.73 -0.09 -0.55 8.47 8.56 1uk5A19 GLN 40 HA 0.01 -0.06 0.32 -0.75 4.36 3.87 1uk5A19 GLN 40 HB2 0.00 0.19 0.11 -0.04 2.15 2.41 1uk5A19 GLN 40 HB3 0.01 -0.02 0.03 -0.04 2.02 1.99 1uk5A19 GLN 40 HG2 0.00 -0.05 0.09 -0.04 2.40 2.40 1uk5A19 GLN 40 HG3 0.00 0.06 0.04 -0.04 2.39 2.45 1uk5A19 GLN 40 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.87 1uk5A19 GLN 40 HE22 0.00 -0.17 -0.23 -0.04 7.69 7.25 1uk5A19 GLY 41 H -0.00 0.38 -0.43 -0.55 8.43 7.84 1uk5A19 GLY 41 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 1uk5A19 GLY 41 HA3 -0.01 0.06 0.34 -0.51 4.01 3.88 1uk5A19 LEU 42 H 0.01 0.55 0.01 -0.55 8.37 8.39 1uk5A19 LEU 42 HA 0.06 0.01 0.48 -0.75 4.35 4.15 1uk5A19 LEU 42 HB2 0.04 0.07 0.18 -0.04 1.64 1.88 1uk5A19 LEU 42 HB3 0.07 -0.09 0.02 -0.04 1.64 1.59 1uk5A19 LEU 42 HG 0.01 0.15 -0.02 -0.04 1.64 1.74 1uk5A19 LEU 42 HD13 0.09 -0.04 -0.22 -0.04 0.93 0.71 1uk5A19 LEU 42 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1uk5A19 GLU 43 H 0.02 0.62 -0.00 -0.55 8.60 8.69 1uk5A19 GLU 43 HA 0.03 -0.06 0.38 -0.75 4.29 3.88 1uk5A19 GLU 43 HB2 0.02 -0.07 0.09 -0.04 2.09 2.08 1uk5A19 GLU 43 HB3 0.02 0.10 0.06 -0.04 1.99 2.12 1uk5A19 GLU 43 HG2 0.02 -0.11 -0.06 -0.04 2.34 2.15 1uk5A19 GLU 43 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1uk5A19 GLN 44 H 0.03 0.53 -0.51 -0.55 8.47 7.97 1uk5A19 GLN 44 HA 0.03 -0.00 0.42 -0.75 4.36 4.05 1uk5A19 GLN 44 HB2 0.02 0.20 0.20 -0.04 2.15 2.53 1uk5A19 GLN 44 HB3 0.02 -0.07 0.00 -0.04 2.02 1.93 1uk5A19 GLN 44 HG2 0.02 0.07 0.01 -0.04 2.40 2.45 1uk5A19 GLN 44 HG3 0.01 -0.06 -0.04 -0.04 2.39 2.26 1uk5A19 GLN 44 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1uk5A19 GLN 44 HE22 0.01 -0.05 -0.00 -0.04 7.69 7.61 1uk5A19 ALA 45 H 0.06 0.47 -0.26 -0.55 8.40 8.13 1uk5A19 ALA 45 HA 0.08 0.13 0.56 -0.75 4.34 4.36 1uk5A19 ALA 45 HB3 0.11 -0.00 0.08 -0.04 1.41 1.55 1uk5A19 VAL 46 H 0.08 0.45 -0.03 -0.55 8.24 8.19 1uk5A19 VAL 46 HA 0.16 0.04 0.47 -0.75 4.13 4.05 1uk5A19 VAL 46 HB -0.03 -0.08 0.03 -0.04 2.12 2.00 1uk5A19 VAL 46 HG13 0.03 -0.05 -0.16 -0.04 0.97 0.75 1uk5A19 VAL 46 HG23 0.02 0.04 -0.05 -0.04 0.95 0.93 1uk5A19 ASP 47 H 0.06 0.90 0.04 -0.55 8.40 8.85 1uk5A19 ASP 47 HA 0.05 -0.02 0.30 -0.75 4.63 4.21 1uk5A19 ASP 47 HB2 0.04 0.17 0.15 -0.04 2.71 3.03 1uk5A19 ASP 47 HB3 0.04 0.05 -0.04 -0.04 2.70 2.72 1uk5A19 SER 48 H 0.10 0.09 -1.23 -0.55 8.46 6.87 1uk5A19 SER 48 HA 0.07 0.11 0.83 -0.75 4.49 4.75 1uk5A19 SER 48 HB2 0.04 -0.04 -0.14 -0.04 3.95 3.77 1uk5A19 SER 48 HB3 0.05 0.06 0.12 -0.04 3.93 4.12 1uk5A19 PHE 49 H 0.24 0.55 -0.08 -0.55 8.34 8.50 1uk5A19 PHE 49 HA 0.03 0.09 0.80 -0.75 4.62 4.79 1uk5A19 PHE 49 HB2 0.06 0.03 0.03 -0.04 3.15 3.23 1uk5A19 PHE 49 HB3 0.05 0.16 0.22 -0.04 3.06 3.45 1uk5A19 PHE 49 HD2 0.06 0.05 -0.42 -0.04 7.28 6.93 1uk5A19 PHE 49 HE2 0.06 0.01 -0.37 -0.04 7.38 7.04 1uk5A19 PHE 49 HZ 0.01 -0.10 -0.22 -0.04 7.32 6.97 1uk5A19 GLU 50 H -1.53 0.13 0.14 -0.55 8.60 6.80 1uk5A19 GLU 50 HA -0.19 0.26 0.71 -0.75 4.29 4.32 1uk5A19 GLU 50 HB2 -0.26 -0.08 -0.02 -0.04 2.09 1.69 1uk5A19 GLU 50 HB3 -0.21 -0.08 -0.01 -0.04 1.99 1.64 1uk5A19 GLU 50 HG2 -0.07 0.07 0.08 -0.04 2.34 2.39 1uk5A19 GLU 50 HG3 -0.05 0.28 -0.05 -0.04 2.34 2.48 1uk5A19 GLY 51 H -0.03 0.43 0.22 -0.55 8.43 8.50 1uk5A19 GLY 51 HA2 -0.05 -0.02 0.34 -0.51 4.01 3.77 1uk5A19 GLY 51 HA3 -0.05 0.02 0.88 -0.51 4.01 4.35 1uk5A19 LYS 52 H 0.09 -0.11 0.19 -0.55 8.42 8.03 1uk5A19 LYS 52 HA -0.08 0.57 0.86 -0.75 4.32 4.90 1uk5A19 LYS 52 HB2 -0.03 -0.21 0.13 -0.04 1.87 1.72 1uk5A19 LYS 52 HB3 -0.05 0.11 0.12 -0.04 1.79 1.93 1uk5A19 LYS 52 HG2 0.01 -0.18 -0.15 -0.04 1.46 1.09 1uk5A19 LYS 52 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.38 1uk5A19 LYS 52 HD2 -0.00 0.64 0.02 -0.04 1.69 2.30 1uk5A19 LYS 52 HD3 0.01 -0.08 -0.42 -0.04 1.68 1.15 1uk5A19 LYS 52 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 1uk5A19 LYS 52 HE3 -0.01 -0.09 -0.04 -0.04 2.99 2.81 1uk5A19 LYS 53 H -0.13 0.22 0.05 -0.55 8.42 8.02 1uk5A19 LYS 53 HA -0.41 0.22 0.64 -0.75 4.32 4.01 1uk5A19 LYS 53 HB2 -0.05 -0.02 0.07 -0.04 1.87 1.82 1uk5A19 LYS 53 HB3 0.06 -0.01 0.16 -0.04 1.79 1.96 1uk5A19 LYS 53 HG2 -0.48 0.07 -0.05 -0.04 1.46 0.96 1uk5A19 LYS 53 HG3 -0.27 0.03 -0.09 -0.04 1.46 1.09 1uk5A19 LYS 53 HD2 -0.01 -0.10 0.03 -0.04 1.69 1.56 1uk5A19 LYS 53 HD3 0.08 -0.01 0.04 -0.04 1.68 1.74 1uk5A19 LYS 53 HE2 -0.02 0.11 0.05 -0.04 2.99 3.09 1uk5A19 LYS 53 HE3 -0.09 0.05 0.05 -0.04 2.99 2.96 1uk5A19 THR 54 H 0.01 -0.14 -0.53 -0.55 8.28 7.07 1uk5A19 THR 54 HA 0.06 0.22 0.83 -0.75 4.39 4.74 1uk5A19 THR 54 HB 0.03 0.07 -0.08 -0.04 4.32 4.29 1uk5A19 THR 54 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 1uk5A19 ASP 55 H 0.08 -0.11 -0.02 -0.55 8.40 7.80 1uk5A19 ASP 55 HA 0.06 0.08 0.38 -0.75 4.63 4.40 1uk5A19 ASP 55 HB2 0.22 0.00 0.17 -0.04 2.71 3.07 1uk5A19 ASP 55 HB3 0.07 0.04 0.12 -0.04 2.70 2.90 1uk5A19 LYS 56 H 0.06 0.17 0.22 -0.55 8.42 8.32 1uk5A19 LYS 56 HA 0.06 0.12 0.35 -0.75 4.32 4.09 1uk5A19 LYS 56 HB2 0.03 0.08 0.15 -0.04 1.87 2.09 1uk5A19 LYS 56 HB3 0.04 -0.03 0.15 -0.04 1.79 1.90 1uk5A19 LYS 56 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 1uk5A19 LYS 56 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1uk5A19 LYS 56 HD2 0.04 -0.04 -0.12 -0.04 1.69 1.52 1uk5A19 LYS 56 HD3 0.02 -0.00 -0.15 -0.04 1.68 1.51 1uk5A19 LYS 56 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1uk5A19 LYS 56 HE3 0.02 0.02 0.00 -0.04 2.99 2.98 1uk5A19 LYS 57 H 0.09 0.07 -0.22 -0.55 8.42 7.80 1uk5A19 LYS 57 HA 0.10 0.05 0.31 -0.75 4.32 4.02 1uk5A19 LYS 57 HB2 0.06 0.02 0.09 -0.04 1.87 2.01 1uk5A19 LYS 57 HB3 0.11 -0.03 0.08 -0.04 1.79 1.91 1uk5A19 LYS 57 HG2 0.03 0.09 0.00 -0.04 1.46 1.54 1uk5A19 LYS 57 HG3 0.37 0.03 -0.32 -0.04 1.46 1.51 1uk5A19 LYS 57 HD2 0.18 -0.02 -0.09 -0.04 1.69 1.72 1uk5A19 LYS 57 HD3 0.11 -0.06 0.03 -0.04 1.68 1.72 1uk5A19 LYS 57 HE2 0.04 0.06 0.00 -0.04 2.99 3.06 1uk5A19 LYS 57 HE3 0.10 0.03 -0.02 -0.04 2.99 3.06 1uk5A19 TYR 58 H 0.45 0.13 -0.24 -0.55 8.29 8.08 1uk5A19 TYR 58 HA 0.11 0.01 0.27 -0.75 4.56 4.20 1uk5A19 TYR 58 HB2 0.34 0.01 0.06 -0.04 3.06 3.43 1uk5A19 TYR 58 HB3 0.11 0.21 0.04 -0.04 2.98 3.29 1uk5A19 TYR 58 HD2 -0.35 -0.01 -0.14 -0.04 7.15 6.61 1uk5A19 TYR 58 HE2 -0.15 -0.03 -0.22 -0.04 6.85 6.41 1uk5A19 LEU 59 H 0.09 0.34 -0.31 -0.55 8.37 7.95 1uk5A19 LEU 59 HA -0.33 -0.05 0.34 -0.75 4.35 3.56 1uk5A19 LEU 59 HB2 -0.03 0.19 0.18 -0.04 1.64 1.94 1uk5A19 LEU 59 HB3 -0.10 -0.07 -0.00 -0.04 1.64 1.43 1uk5A19 LEU 59 HG -0.02 -0.05 -0.02 -0.04 1.64 1.51 1uk5A19 LEU 59 HD13 0.18 -0.02 -0.33 -0.04 0.93 0.72 1uk5A19 LEU 59 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1uk5A19 MET 60 H -0.08 0.61 -0.06 -0.55 8.47 8.39 1uk5A19 MET 60 HA -0.40 -0.06 0.32 -0.75 4.52 3.62 1uk5A19 MET 60 HB2 -0.00 0.10 0.18 -0.04 2.15 2.39 1uk5A19 MET 60 HB3 0.04 -0.01 -0.03 -0.04 2.03 1.99 1uk5A19 MET 60 HG2 -0.00 -0.03 0.03 -0.04 2.63 2.59 1uk5A19 MET 60 HG3 -0.04 -0.04 0.02 -0.04 2.56 2.45 1uk5A19 MET 60 HE3 0.26 0.01 -0.04 -0.04 2.10 2.29 1uk5A19 ILE 61 H -0.11 0.46 -0.29 -0.55 8.25 7.76 1uk5A19 ILE 61 HA 0.15 -0.00 0.41 -0.75 4.18 3.98 1uk5A19 ILE 61 HB -0.13 0.15 0.17 -0.04 1.89 2.04 1uk5A19 ILE 61 HG12 0.16 -0.02 -0.04 -0.04 1.49 1.56 1uk5A19 ILE 61 HG13 0.13 0.04 -0.04 -0.04 1.21 1.31 1uk5A19 ILE 61 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.74 1uk5A19 ILE 61 HD13 0.27 -0.01 -0.17 -0.04 0.88 0.92 1uk5A19 GLU 62 H -0.39 0.56 0.08 -0.55 8.60 8.30 1uk5A19 GLU 62 HA -0.20 -0.07 0.34 -0.75 4.29 3.61 1uk5A19 GLU 62 HB2 -0.64 0.08 0.11 -0.04 2.09 1.60 1uk5A19 GLU 62 HB3 -0.31 0.03 0.14 -0.04 1.99 1.80 1uk5A19 GLU 62 HG2 -0.20 -0.02 0.07 -0.04 2.34 2.14 1uk5A19 GLU 62 HG3 -0.23 0.01 0.01 -0.04 2.34 2.09 1uk5A19 GLU 63 H -0.29 0.64 -0.14 -0.55 8.60 8.27 1uk5A19 GLU 63 HA -0.13 -0.07 0.33 -0.75 4.29 3.66 1uk5A19 GLU 63 HB2 -0.43 0.21 0.09 -0.04 2.09 1.92 1uk5A19 GLU 63 HB3 -0.27 -0.02 -0.01 -0.04 1.99 1.65 1uk5A19 GLU 63 HG2 -0.14 -0.02 -0.01 -0.04 2.34 2.12 1uk5A19 GLU 63 HG3 -0.10 -0.05 0.02 -0.04 2.34 2.17 1uk5A19 TYR 64 H -0.50 0.52 -0.05 -0.55 8.29 7.71 1uk5A19 TYR 64 HA -0.02 -0.06 0.38 -0.75 4.56 4.10 1uk5A19 TYR 64 HB2 -0.03 0.13 0.22 -0.04 3.06 3.34 1uk5A19 TYR 64 HB3 -0.02 -0.09 0.03 -0.04 2.98 2.86 1uk5A19 TYR 64 HD2 -0.01 -0.10 -0.01 -0.04 7.15 6.99 1uk5A19 TYR 64 HE2 0.00 -0.08 -0.07 -0.04 6.85 6.66 1uk5A19 LEU 65 H 0.04 0.70 -0.10 -0.55 8.37 8.46 1uk5A19 LEU 65 HA 0.03 -0.05 0.36 -0.75 4.35 3.94 1uk5A19 LEU 65 HB2 -0.05 0.20 0.20 -0.04 1.64 1.94 1uk5A19 LEU 65 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.55 1uk5A19 LEU 65 HG 0.01 -0.04 -0.02 -0.04 1.64 1.54 1uk5A19 LEU 65 HD13 0.02 -0.01 -0.24 -0.04 0.93 0.66 1uk5A19 LEU 65 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.66 1uk5A19 THR 66 H -0.04 0.52 0.09 -0.55 8.28 8.30 1uk5A19 THR 66 HA -0.01 -0.06 0.43 -0.75 4.39 4.00 1uk5A19 THR 66 HB -0.04 0.13 0.11 -0.04 4.32 4.48 1uk5A19 THR 66 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1uk5A19 LYS 67 H 0.01 0.97 -0.09 -0.55 8.42 8.75 1uk5A19 LYS 67 HA 0.01 -0.09 0.35 -0.75 4.32 3.84 1uk5A19 LYS 67 HB2 0.09 0.15 0.20 -0.04 1.87 2.26 1uk5A19 LYS 67 HB3 0.06 -0.08 0.00 -0.04 1.79 1.73 1uk5A19 LYS 67 HG2 0.03 -0.08 0.01 -0.04 1.46 1.39 1uk5A19 LYS 67 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1uk5A19 LYS 67 HD2 -0.01 -0.13 -0.33 -0.04 1.69 1.17 1uk5A19 LYS 67 HD3 0.17 -0.01 -0.25 -0.04 1.68 1.55 1uk5A19 LYS 67 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 1uk5A19 LYS 67 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.90 1uk5A19 GLU 68 H 0.03 0.73 -0.33 -0.55 8.60 8.48 1uk5A19 GLU 68 HA 0.01 0.01 0.54 -0.75 4.29 4.10 1uk5A19 GLU 68 HB2 0.02 0.25 0.22 -0.04 2.09 2.53 1uk5A19 GLU 68 HB3 0.01 -0.15 0.00 -0.04 1.99 1.81 1uk5A19 GLU 68 HG2 0.04 0.35 0.06 -0.04 2.34 2.74 1uk5A19 GLU 68 HG3 0.01 -0.12 -0.03 -0.04 2.34 2.16 1uk5A19 LEU 69 H 0.01 0.42 0.09 -0.55 8.37 8.34 1uk5A19 LEU 69 HA 0.00 -0.01 0.45 -0.75 4.35 4.03 1uk5A19 LEU 69 HB2 -0.00 0.05 0.29 -0.04 1.64 1.94 1uk5A19 LEU 69 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.65 1uk5A19 LEU 69 HG -0.00 -0.03 0.11 -0.04 1.64 1.68 1uk5A19 LEU 69 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 1uk5A19 LEU 69 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1uk5A19 LEU 70 H 0.00 0.61 -0.07 -0.55 8.37 8.36 1uk5A19 LEU 70 HA 0.00 0.01 0.41 -0.75 4.35 4.01 1uk5A19 LEU 70 HB2 0.00 0.18 0.08 -0.04 1.64 1.87 1uk5A19 LEU 70 HB3 0.00 -0.03 0.04 -0.04 1.64 1.62 1uk5A19 LEU 70 HG -0.00 -0.01 -0.01 -0.04 1.64 1.58 1uk5A19 LEU 70 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1uk5A19 LEU 70 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 1uk5A19 ALA 71 H 0.01 0.32 -0.61 -0.55 8.40 7.57 1uk5A19 ALA 71 HA 0.01 0.02 0.61 -0.75 4.34 4.22 1uk5A19 ALA 71 HB3 0.01 0.00 0.18 -0.04 1.41 1.56 1uk5A19 LEU 72 H 0.00 0.48 -0.23 -0.55 8.37 8.08 1uk5A19 LEU 72 HA 0.00 0.03 0.68 -0.75 4.35 4.32 1uk5A19 LEU 72 HB2 0.00 0.17 0.29 -0.04 1.64 2.06 1uk5A19 LEU 72 HB3 0.00 -0.00 0.12 -0.04 1.64 1.72 1uk5A19 LEU 72 HG 0.00 0.15 -0.08 -0.04 1.64 1.68 1uk5A19 LEU 72 HD13 0.00 -0.03 -0.20 -0.04 0.93 0.66 1uk5A19 LEU 72 HD23 0.00 -0.05 -0.01 -0.04 0.89 0.80 1uk5A19 ASP 73 H 0.00 0.28 -0.09 -0.55 8.40 8.05 1uk5A19 ASP 73 HA 0.00 0.17 0.78 -0.75 4.63 4.83 1uk5A19 ASP 73 HB2 -0.00 0.00 0.09 -0.04 2.71 2.76 1uk5A19 ASP 73 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 1uk5A19 SER 74 H 0.00 0.13 -0.25 -0.55 8.46 7.80 1uk5A19 SER 74 HA 0.00 0.00 0.42 -0.75 4.49 4.16 1uk5A19 SER 74 HB2 0.00 0.20 0.21 -0.04 3.95 4.33 1uk5A19 SER 74 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 1uk5A19 VAL 75 H 0.01 0.16 -0.42 -0.55 8.24 7.44 1uk5A19 VAL 75 HA 0.01 -0.03 0.37 -0.75 4.13 3.73 1uk5A19 VAL 75 HB 0.02 -0.07 -0.01 -0.04 2.12 2.02 1uk5A19 VAL 75 HG13 0.01 0.06 -0.01 -0.04 0.97 0.98 1uk5A19 VAL 75 HG23 0.01 0.04 -0.16 -0.04 0.95 0.79 1uk5A19 ASP 76 H 0.01 0.11 0.14 -0.55 8.40 8.12 1uk5A19 ASP 76 HA 0.01 0.32 0.97 -0.75 4.63 5.18 1uk5A19 ASP 76 HB2 0.01 -0.04 0.17 -0.04 2.71 2.82 1uk5A19 ASP 76 HB3 0.01 -0.12 0.03 -0.04 2.70 2.58 1uk5A19 PRO 77 HA 0.00 0.11 0.50 -0.51 4.44 4.54 1uk5A19 PRO 77 HB2 -0.02 -0.09 -0.08 -0.04 2.28 2.05 1uk5A19 PRO 77 HB3 -0.02 0.03 -0.04 -0.04 2.02 1.95 1uk5A19 PRO 77 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 1uk5A19 PRO 77 HG3 -0.01 0.16 0.02 -0.04 2.03 2.16 1uk5A19 PRO 77 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 1uk5A19 PRO 77 HD3 0.00 0.51 0.18 -0.04 3.65 4.30 1uk5A19 GLU 78 H 0.01 0.22 -0.11 -0.55 8.60 8.18 1uk5A19 GLU 78 HA 0.01 0.08 0.28 -0.75 4.29 3.90 1uk5A19 GLU 78 HB2 0.03 0.13 -0.42 -0.04 2.09 1.79 1uk5A19 GLU 78 HB3 0.02 -0.02 0.20 -0.04 1.99 2.15 1uk5A19 GLU 78 HG2 0.01 0.01 0.05 -0.04 2.34 2.38 1uk5A19 GLU 78 HG3 0.02 0.05 -0.10 -0.04 2.34 2.27 1uk5A19 GLY 79 H -0.01 0.01 -0.66 -0.55 8.43 7.23 1uk5A19 GLY 79 HA2 -0.01 0.03 0.22 -0.51 4.01 3.75 1uk5A19 GLY 79 HA3 -0.00 0.23 0.74 -0.51 4.01 4.47 1uk5A19 ARG 80 H -0.01 0.45 -0.34 -0.55 8.46 7.99 1uk5A19 ARG 80 HA -0.04 0.04 0.38 -0.75 4.34 3.96 1uk5A19 ARG 80 HB2 -0.06 0.34 0.26 -0.04 1.90 2.39 1uk5A19 ARG 80 HB3 -0.18 -0.27 0.04 -0.04 1.80 1.35 1uk5A19 ARG 80 HG2 -0.04 -0.05 0.06 -0.04 1.67 1.60 1uk5A19 ARG 80 HG3 -0.02 0.01 0.06 -0.04 1.67 1.68 1uk5A19 ARG 80 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 1uk5A19 ARG 80 HD3 0.03 0.20 0.12 -0.04 3.22 3.53 1uk5A19 ALA 81 H -0.04 0.20 0.28 -0.55 8.40 8.29 1uk5A19 ALA 81 HA -0.03 0.12 0.39 -0.75 4.34 4.06 1uk5A19 ALA 81 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 1uk5A19 ASP 82 H -0.08 0.12 -0.05 -0.55 8.40 7.84 1uk5A19 ASP 82 HA -0.06 0.09 0.31 -0.75 4.63 4.21 1uk5A19 ASP 82 HB2 -0.27 -0.04 -0.01 -0.04 2.71 2.35 1uk5A19 ASP 82 HB3 -0.10 0.04 0.04 -0.04 2.70 2.64 1uk5A19 VAL 83 H -0.17 0.07 -0.49 -0.55 8.24 7.10 1uk5A19 VAL 83 HA -0.08 -0.03 0.25 -0.75 4.13 3.52 1uk5A19 VAL 83 HB -0.07 0.17 0.17 -0.04 2.12 2.35 1uk5A19 VAL 83 HG13 -0.00 0.09 -0.19 -0.04 0.97 0.82 1uk5A19 VAL 83 HG23 -0.24 -0.07 -0.02 -0.04 0.95 0.58 1uk5A19 ARG 84 H -0.05 0.57 0.04 -0.55 8.46 8.47 1uk5A19 ARG 84 HA -0.02 0.05 0.28 -0.75 4.34 3.90 1uk5A19 ARG 84 HB2 -0.03 0.02 0.13 -0.04 1.90 1.98 1uk5A19 ARG 84 HB3 -0.02 -0.00 -0.04 -0.04 1.80 1.70 1uk5A19 ARG 84 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.59 1uk5A19 ARG 84 HG3 -0.02 0.09 -0.22 -0.04 1.67 1.48 1uk5A19 ARG 84 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.14 1uk5A19 ARG 84 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1uk5A19 GLN 85 H -0.03 1.04 -0.20 -0.55 8.47 8.73 1uk5A19 GLN 85 HA -0.02 -0.01 0.33 -0.75 4.36 3.91 1uk5A19 GLN 85 HB2 -0.03 0.02 -0.01 -0.04 2.15 2.09 1uk5A19 GLN 85 HB3 -0.02 0.06 0.15 -0.04 2.02 2.16 1uk5A19 GLN 85 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.28 1uk5A19 GLN 85 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1uk5A19 GLN 85 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1uk5A19 GLN 85 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1uk5A19 ALA 86 H -0.02 0.47 0.02 -0.55 8.40 8.31 1uk5A19 ALA 86 HA -0.01 -0.05 0.49 -0.75 4.34 4.03 1uk5A19 ALA 86 HB3 -0.00 0.04 0.17 -0.04 1.41 1.57 1uk5A19 ARG 87 H -0.01 0.72 0.01 -0.55 8.46 8.63 1uk5A19 ARG 87 HA -0.00 -0.01 0.38 -0.75 4.34 3.96 1uk5A19 ARG 87 HB2 -0.00 -0.05 0.03 -0.04 1.90 1.83 1uk5A19 ARG 87 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 1uk5A19 ARG 87 HG2 -0.00 -0.10 -0.11 -0.04 1.67 1.41 1uk5A19 ARG 87 HG3 -0.00 0.16 0.22 -0.04 1.67 2.01 1uk5A19 ARG 87 HD2 0.00 0.21 0.09 -0.04 3.22 3.48 1uk5A19 ARG 87 HD3 -0.00 -0.20 -0.11 -0.04 3.22 2.87 1uk5A19 ARG 88 H -0.01 0.36 -0.75 -0.55 8.46 7.51 1uk5A19 ARG 88 HA -0.00 0.12 0.84 -0.75 4.34 4.55 1uk5A19 ARG 88 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.80 1uk5A19 ARG 88 HB3 -0.01 0.12 0.20 -0.04 1.80 2.07 1uk5A19 ARG 88 HG2 -0.00 -0.00 -0.33 -0.04 1.67 1.29 1uk5A19 ARG 88 HG3 -0.00 -0.04 -0.06 -0.04 1.67 1.51 1uk5A19 ARG 88 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.11 1uk5A19 ARG 88 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1uk5A19 ASP 89 H -0.01 1.08 0.39 -0.55 8.40 9.31 1uk5A19 ASP 89 HA -0.00 0.01 0.40 -0.75 4.63 4.28 1uk5A19 ASP 89 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 1uk5A19 ASP 89 HB3 -0.00 -0.03 0.10 -0.04 2.70 2.73 1uk5A19 GLY 90 H -0.00 0.85 0.06 -0.55 8.43 8.79 1uk5A19 GLY 90 HA2 0.00 -0.03 0.37 -0.51 4.01 3.85 1uk5A19 GLY 90 HA3 0.00 0.10 0.27 -0.51 4.01 3.87 1uk5A19 VAL 91 H -0.00 0.33 -0.46 -0.55 8.24 7.56 1uk5A19 VAL 91 HA -0.00 -0.03 0.41 -0.75 4.13 3.75 1uk5A19 VAL 91 HB -0.00 0.24 0.24 -0.04 2.12 2.55 1uk5A19 VAL 91 HG13 -0.00 -0.04 -0.08 -0.04 0.97 0.81 1uk5A19 VAL 91 HG23 -0.00 0.01 0.11 -0.04 0.95 1.02 1uk5A19 ARG 92 H -0.00 0.54 -0.18 -0.55 8.46 8.26 1uk5A19 ARG 92 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 1uk5A19 ARG 92 HB2 -0.00 -0.04 0.09 -0.04 1.90 1.90 1uk5A19 ARG 92 HB3 -0.00 0.15 0.20 -0.04 1.80 2.11 1uk5A19 ARG 92 HG2 -0.00 0.03 -0.30 -0.04 1.67 1.36 1uk5A19 ARG 92 HG3 -0.00 -0.07 0.02 -0.04 1.67 1.58 1uk5A19 ARG 92 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1uk5A19 ARG 92 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1uk5A19 LYS 93 H 0.00 0.46 -0.22 -0.55 8.42 8.10 1uk5A19 LYS 93 HA 0.00 0.02 0.43 -0.75 4.32 4.03 1uk5A19 LYS 93 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 1uk5A19 LYS 93 HB3 0.00 0.08 0.23 -0.04 1.79 2.06 1uk5A19 LYS 93 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.34 1uk5A19 LYS 93 HG3 0.00 0.02 -0.34 -0.04 1.46 1.10 1uk5A19 LYS 93 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1uk5A19 LYS 93 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1uk5A19 LYS 93 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 1uk5A19 LYS 93 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 1uk5A19 VAL 94 H 0.00 0.69 0.02 -0.55 8.24 8.40 1uk5A19 VAL 94 HA 0.00 -0.01 0.40 -0.75 4.13 3.78 1uk5A19 VAL 94 HB 0.00 0.09 0.16 -0.04 2.12 2.33 1uk5A19 VAL 94 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.80 1uk5A19 VAL 94 HG23 0.00 0.04 -0.02 -0.04 0.95 0.94 1uk5A19 GLN 95 H -0.00 0.77 -0.03 -0.55 8.47 8.67 1uk5A19 GLN 95 HA -0.00 -0.05 0.32 -0.75 4.36 3.87 1uk5A19 GLN 95 HB2 -0.00 0.07 0.18 -0.04 2.15 2.36 1uk5A19 GLN 95 HB3 -0.00 -0.04 -0.01 -0.04 2.02 1.92 1uk5A19 GLN 95 HG2 -0.00 -0.08 0.12 -0.04 2.40 2.40 1uk5A19 GLN 95 HG3 -0.00 0.02 -0.09 -0.04 2.39 2.28 1uk5A19 GLN 95 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.92 1uk5A19 GLN 95 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1uk5A19 THR 96 H 0.00 0.60 -0.21 -0.55 8.28 8.12 1uk5A19 THR 96 HA 0.00 -0.00 0.34 -0.75 4.39 3.97 1uk5A19 THR 96 HB 0.00 0.23 0.17 -0.04 4.32 4.68 1uk5A19 THR 96 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 1uk5A19 ILE 97 H 0.00 0.46 -0.29 -0.55 8.25 7.87 1uk5A19 ILE 97 HA 0.00 -0.00 0.48 -0.75 4.18 3.91 1uk5A19 ILE 97 HB 0.00 0.21 0.23 -0.04 1.89 2.29 1uk5A19 ILE 97 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 1uk5A19 ILE 97 HG13 0.01 0.26 0.14 -0.04 1.21 1.57 1uk5A19 ILE 97 HG23 0.01 -0.04 -0.07 -0.04 0.93 0.78 1uk5A19 ILE 97 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.73 1uk5A19 LEU 98 H -0.01 0.58 0.05 -0.55 8.37 8.45 1uk5A19 LEU 98 HA -0.02 -0.10 0.37 -0.75 4.35 3.84 1uk5A19 LEU 98 HB2 -0.01 0.21 0.19 -0.04 1.64 1.99 1uk5A19 LEU 98 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.57 1uk5A19 LEU 98 HG -0.02 -0.01 -0.01 -0.04 1.64 1.56 1uk5A19 LEU 98 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.80 1uk5A19 LEU 98 HD23 -0.05 -0.02 0.07 -0.04 0.89 0.85 1uk5A19 GLU 99 H -0.00 0.44 -0.75 -0.55 8.60 7.75 1uk5A19 GLU 99 HA 0.00 0.02 0.65 -0.75 4.29 4.21 1uk5A19 GLU 99 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 1uk5A19 GLU 99 HB3 0.00 0.14 0.01 -0.04 1.99 2.11 1uk5A19 GLU 99 HG2 0.00 -0.07 0.12 -0.04 2.34 2.34 1uk5A19 GLU 99 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 1uk5A19 LYS 100 H 0.00 0.36 0.14 -0.55 8.42 8.37 1uk5A19 LYS 100 HA 0.00 0.10 0.58 -0.75 4.32 4.24 1uk5A19 LYS 100 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 1uk5A19 LYS 100 HB3 0.01 0.08 0.13 -0.04 1.79 1.97 1uk5A19 LYS 100 HG2 0.00 0.05 0.25 -0.04 1.46 1.72 1uk5A19 LYS 100 HG3 0.01 -0.01 -0.33 -0.04 1.46 1.09 1uk5A19 LYS 100 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 1uk5A19 LYS 100 HD3 0.02 -0.06 0.06 -0.04 1.68 1.66 1uk5A19 LYS 100 HE2 0.02 0.02 -0.04 -0.04 2.99 2.96 1uk5A19 LYS 100 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.96 1uk5A19 LEU 101 H -0.01 0.85 0.11 -0.55 8.37 8.78 1uk5A19 LEU 101 HA -0.06 0.10 0.39 -0.75 4.35 4.02 1uk5A19 LEU 101 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.54 1uk5A19 LEU 101 HB3 -0.03 0.00 0.05 -0.04 1.64 1.62 1uk5A19 LEU 101 HG -0.10 -0.03 -0.07 -0.04 1.64 1.39 1uk5A19 LEU 101 HD13 -0.20 0.00 -0.12 -0.04 0.93 0.57 1uk5A19 LEU 101 HD23 -0.37 -0.00 -0.15 -0.04 0.89 0.33 1uk5A19 GLU 102 H 0.03 0.36 -0.12 -0.55 8.60 8.33 1uk5A19 GLU 102 HA 0.29 -0.08 0.26 -0.75 4.29 4.01 1uk5A19 GLU 102 HB2 0.03 0.22 0.18 -0.04 2.09 2.47 1uk5A19 GLU 102 HB3 0.04 -0.03 -0.03 -0.04 1.99 1.93 1uk5A19 GLU 102 HG2 0.16 -0.12 0.07 -0.04 2.34 2.40 1uk5A19 GLU 102 HG3 0.05 -0.07 0.15 -0.04 2.34 2.43 1uk5A19 GLN 103 H -0.01 0.21 -0.90 -0.55 8.47 7.22 1uk5A19 GLN 103 HA -0.03 -0.04 0.48 -0.75 4.36 4.02 1uk5A19 GLN 103 HB2 -0.01 0.21 0.12 -0.04 2.15 2.43 1uk5A19 GLN 103 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.92 1uk5A19 GLN 103 HG2 -0.01 -0.10 0.00 -0.04 2.40 2.25 1uk5A19 GLN 103 HG3 -0.00 0.02 -0.09 -0.04 2.39 2.28 1uk5A19 GLN 103 HE21 -0.00 0.08 -0.01 -0.04 6.97 7.00 1uk5A19 GLN 103 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.63 1uk5A19 LYS 104 H -0.04 0.41 0.03 -0.55 8.42 8.26 1uk5A19 LYS 104 HA 0.04 -0.02 0.28 -0.75 4.32 3.87 1uk5A19 LYS 104 HB2 -0.20 -0.02 0.18 -0.04 1.87 1.79 1uk5A19 LYS 104 HB3 0.18 -0.07 -0.09 -0.04 1.79 1.77 1uk5A19 LYS 104 HG2 0.01 0.24 0.05 -0.04 1.46 1.72 1uk5A19 LYS 104 HG3 0.04 -0.08 -0.14 -0.04 1.46 1.24 1uk5A19 LYS 104 HD2 0.08 -0.04 0.01 -0.04 1.69 1.70 1uk5A19 LYS 104 HD3 0.06 -0.08 -0.03 -0.04 1.68 1.59 1uk5A19 LYS 104 HE2 0.14 -0.05 -0.17 -0.04 2.99 2.86 1uk5A19 LYS 104 HE3 0.31 -0.14 0.05 -0.04 2.99 3.16 1uk5A19 ALA 105 H -0.30 0.27 -0.50 -0.55 8.40 7.32 1uk5A19 ALA 105 HA 0.11 0.17 0.12 -0.75 4.34 3.99 1uk5A19 ALA 105 HB3 -0.83 -0.03 -0.31 -0.04 1.41 0.20 1uk5A19 SER 106 H -0.15 0.31 -0.07 -0.55 8.46 8.00 1uk5A19 SER 106 HA -0.07 -0.21 0.50 -0.75 4.49 3.96 1uk5A19 SER 106 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.00 1uk5A19 SER 106 HB3 -0.05 -0.15 0.11 -0.04 3.93 3.80 1uk5A19 GLY 107 H -0.02 -0.06 0.22 -0.55 8.43 8.02 1uk5A19 GLY 107 HA2 -0.01 -0.10 0.42 -0.51 4.01 3.82 1uk5A19 GLY 107 HA3 -0.00 0.15 0.68 -0.51 4.01 4.32 1uk5A19 PRO 108 HA 0.01 0.12 0.64 -0.51 4.44 4.70 1uk5A19 PRO 108 HB2 -0.00 0.00 0.04 -0.04 2.28 2.28 1uk5A19 PRO 108 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 1uk5A19 PRO 108 HG2 -0.00 0.01 0.14 -0.04 2.03 2.14 1uk5A19 PRO 108 HG3 -0.00 -0.01 0.11 -0.04 2.03 2.09 1uk5A19 PRO 108 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 1uk5A19 PRO 108 HD3 -0.00 0.03 0.24 -0.04 3.65 3.88 1uk5A19 SER 109 H 0.02 0.28 0.30 -0.55 8.46 8.51 1uk5A19 SER 109 HA 0.01 0.13 0.95 -0.75 4.49 4.83 1uk5A19 SER 109 HB2 0.03 0.06 -0.10 -0.04 3.95 3.89 1uk5A19 SER 109 HB3 0.05 0.19 0.04 -0.04 3.93 4.17 1uk5A19 SER 110 H 0.01 0.10 0.14 -0.55 8.46 8.16 1uk5A19 SER 110 HA -0.01 0.08 0.53 -0.75 4.49 4.34 1uk5A19 SER 110 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 1uk5A19 SER 110 HB3 0.00 0.09 0.02 -0.04 3.93 4.00 1uk5A19 GLY 111 H 0.01 0.08 -0.01 -0.55 8.43 7.97 1uk5A19 GLY 111 HA2 0.03 0.19 0.08 -0.51 4.01 3.81 1uk5A19 GLY 111 HA3 0.01 0.27 0.63 -0.51 4.01 4.41