============================================================================= 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 0.965 9.532 -1.302 -99.200 -91.000 PHE 49 1.000 -3.536 -25.383 2.885 -99.200 -91.000 TYR 58 0.840 -5.511 -22.663 8.343 -99.200 -91.000 TYR 64 0.840 4.700 -16.749 5.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uk5A20 GLY 1 HA2 -0.02 -0.05 0.15 -0.51 4.01 3.58 1uk5A20 GLY 1 HA3 -0.02 -0.05 0.14 -0.51 4.01 3.57 1uk5A20 SER 2 H -0.03 0.18 0.05 -0.55 8.46 8.11 1uk5A20 SER 2 HA -0.07 0.11 0.55 -0.75 4.49 4.33 1uk5A20 SER 2 HB2 -0.07 -0.04 0.00 -0.04 3.95 3.80 1uk5A20 SER 2 HB3 -0.07 0.18 -0.09 -0.04 3.93 3.91 1uk5A20 SER 3 H -0.06 0.34 0.18 -0.55 8.46 8.37 1uk5A20 SER 3 HA -0.04 0.02 0.44 -0.75 4.49 4.16 1uk5A20 SER 3 HB2 -0.03 -0.06 -0.18 -0.04 3.95 3.64 1uk5A20 SER 3 HB3 -0.02 0.10 0.06 -0.04 3.93 4.03 1uk5A20 GLY 4 H -0.03 0.09 0.14 -0.55 8.43 8.08 1uk5A20 GLY 4 HA2 -0.04 0.20 0.77 -0.51 4.01 4.43 1uk5A20 GLY 4 HA3 -0.04 0.01 0.33 -0.51 4.01 3.81 1uk5A20 SER 5 H -0.02 0.32 0.22 -0.55 8.46 8.43 1uk5A20 SER 5 HA -0.01 0.06 0.39 -0.75 4.49 4.17 1uk5A20 SER 5 HB2 -0.02 0.05 -0.51 -0.04 3.95 3.44 1uk5A20 SER 5 HB3 -0.01 -0.02 -0.16 -0.04 3.93 3.70 1uk5A20 SER 6 H -0.01 0.30 0.18 -0.55 8.46 8.39 1uk5A20 SER 6 HA -0.01 0.13 0.69 -0.75 4.49 4.55 1uk5A20 SER 6 HB2 -0.00 -0.04 -0.25 -0.04 3.95 3.61 1uk5A20 SER 6 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.85 1uk5A20 GLY 7 H -0.00 0.19 0.12 -0.55 8.43 8.19 1uk5A20 GLY 7 HA2 -0.00 0.19 0.78 -0.51 4.01 4.46 1uk5A20 GLY 7 HA3 -0.00 0.02 0.28 -0.51 4.01 3.80 1uk5A20 ALA 8 H -0.00 0.19 0.07 -0.55 8.40 8.11 1uk5A20 ALA 8 HA -0.00 0.23 0.98 -0.75 4.34 4.80 1uk5A20 ALA 8 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 1uk5A20 PRO 9 HA -0.00 0.11 0.49 -0.51 4.44 4.52 1uk5A20 PRO 9 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1uk5A20 PRO 9 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1uk5A20 PRO 9 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 1uk5A20 PRO 9 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 1uk5A20 PRO 9 HD2 0.00 0.10 0.18 -0.04 3.68 3.91 1uk5A20 PRO 9 HD3 0.00 0.20 -0.03 -0.04 3.65 3.78 1uk5A20 ALA 10 H -0.00 0.36 0.19 -0.55 8.40 8.40 1uk5A20 ALA 10 HA -0.00 0.05 0.34 -0.75 4.34 3.97 1uk5A20 ALA 10 HB3 -0.00 0.04 -0.02 -0.04 1.41 1.38 1uk5A20 GLU 11 H -0.00 0.10 0.09 -0.55 8.60 8.24 1uk5A20 GLU 11 HA -0.00 0.04 0.40 -0.75 4.29 3.98 1uk5A20 GLU 11 HB2 -0.00 0.08 -0.18 -0.04 2.09 1.95 1uk5A20 GLU 11 HB3 -0.00 0.02 0.04 -0.04 1.99 2.00 1uk5A20 GLU 11 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1uk5A20 GLU 11 HG3 -0.00 0.03 0.05 -0.04 2.34 2.37 1uk5A20 PRO 12 HA -0.00 0.13 0.50 -0.51 4.44 4.56 1uk5A20 PRO 12 HB2 0.00 0.02 -0.06 -0.04 2.28 2.20 1uk5A20 PRO 12 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 1uk5A20 PRO 12 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 1uk5A20 PRO 12 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1uk5A20 PRO 12 HD2 -0.00 0.09 0.19 -0.04 3.68 3.91 1uk5A20 PRO 12 HD3 -0.00 0.02 0.14 -0.04 3.65 3.77 1uk5A20 ALA 13 H -0.00 0.26 0.12 -0.55 8.40 8.24 1uk5A20 ALA 13 HA -0.00 -0.02 0.36 -0.75 4.34 3.93 1uk5A20 ALA 13 HB3 -0.00 0.02 -0.18 -0.04 1.41 1.20 1uk5A20 ALA 14 H -0.00 0.12 -0.02 -0.55 8.40 7.95 1uk5A20 ALA 14 HA -0.00 0.07 0.30 -0.75 4.34 3.96 1uk5A20 ALA 14 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1uk5A20 PRO 15 HA 0.00 0.13 0.49 -0.51 4.44 4.55 1uk5A20 PRO 15 HB2 0.00 0.09 0.18 -0.04 2.28 2.51 1uk5A20 PRO 15 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 1uk5A20 PRO 15 HG2 -0.00 0.07 -0.00 -0.04 2.03 2.06 1uk5A20 PRO 15 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 1uk5A20 PRO 15 HD2 -0.00 0.14 0.01 -0.04 3.68 3.79 1uk5A20 PRO 15 HD3 -0.00 0.01 0.13 -0.04 3.65 3.74 1uk5A20 LYS 16 H 0.00 0.63 -0.28 -0.55 8.42 8.21 1uk5A20 LYS 16 HA 0.00 -0.01 0.28 -0.75 4.32 3.84 1uk5A20 LYS 16 HB2 0.00 -0.03 -0.21 -0.04 1.87 1.59 1uk5A20 LYS 16 HB3 0.00 0.01 0.10 -0.04 1.79 1.86 1uk5A20 LYS 16 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1uk5A20 LYS 16 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 1uk5A20 LYS 16 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1uk5A20 LYS 16 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1uk5A20 LYS 16 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1uk5A20 LYS 16 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1uk5A20 SER 17 H -0.00 0.17 -0.06 -0.55 8.46 8.02 1uk5A20 SER 17 HA 0.00 0.22 0.84 -0.75 4.49 4.79 1uk5A20 SER 17 HB2 0.00 0.03 -0.09 -0.04 3.95 3.85 1uk5A20 SER 17 HB3 0.00 0.10 -0.25 -0.04 3.93 3.74 1uk5A20 GLY 18 H -0.00 0.20 -0.16 -0.55 8.43 7.92 1uk5A20 GLY 18 HA2 -0.00 0.08 0.38 -0.51 4.01 3.96 1uk5A20 GLY 18 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1uk5A20 GLU 19 H -0.00 0.14 0.02 -0.55 8.60 8.21 1uk5A20 GLU 19 HA -0.00 0.08 0.43 -0.75 4.29 4.04 1uk5A20 GLU 19 HB2 -0.00 -0.01 0.18 -0.04 2.09 2.23 1uk5A20 GLU 19 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 1uk5A20 GLU 19 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 1uk5A20 GLU 19 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1uk5A20 ALA 20 H -0.00 0.45 0.39 -0.55 8.40 8.70 1uk5A20 ALA 20 HA 0.00 -0.04 0.45 -0.75 4.34 4.00 1uk5A20 ALA 20 HB3 0.00 0.04 -0.09 -0.04 1.41 1.31 1uk5A20 GLU 21 H 0.00 0.05 0.12 -0.55 8.60 8.22 1uk5A20 GLU 21 HA 0.00 0.03 0.32 -0.75 4.29 3.88 1uk5A20 GLU 21 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1uk5A20 GLU 21 HB3 0.00 0.01 -0.01 -0.04 1.99 1.94 1uk5A20 GLU 21 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1uk5A20 GLU 21 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 1uk5A20 THR 22 H 0.00 0.10 0.07 -0.55 8.28 7.90 1uk5A20 THR 22 HA 0.00 0.24 0.93 -0.75 4.39 4.81 1uk5A20 THR 22 HB 0.00 -0.06 0.17 -0.04 4.32 4.39 1uk5A20 THR 22 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.17 1uk5A20 PRO 23 HA 0.00 0.10 0.49 -0.51 4.44 4.52 1uk5A20 PRO 23 HB2 0.01 0.12 -0.01 -0.04 2.28 2.35 1uk5A20 PRO 23 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1uk5A20 PRO 23 HG2 0.01 0.02 -0.07 -0.04 2.03 1.95 1uk5A20 PRO 23 HG3 0.00 0.02 -0.05 -0.04 2.03 1.96 1uk5A20 PRO 23 HD2 0.01 0.10 0.09 -0.04 3.68 3.83 1uk5A20 PRO 23 HD3 0.00 0.19 -0.33 -0.04 3.65 3.47 1uk5A20 PRO 24 HA 0.00 0.05 0.54 -0.51 4.44 4.51 1uk5A20 PRO 24 HB2 -0.00 0.04 0.03 -0.04 2.28 2.31 1uk5A20 PRO 24 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1uk5A20 PRO 24 HG2 0.00 0.02 0.12 -0.04 2.03 2.14 1uk5A20 PRO 24 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1uk5A20 PRO 24 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 1uk5A20 PRO 24 HD3 0.00 0.12 0.21 -0.04 3.65 3.94 1uk5A20 LYS 25 H 0.01 0.12 0.03 -0.55 8.42 8.02 1uk5A20 LYS 25 HA 0.02 0.18 0.69 -0.75 4.32 4.47 1uk5A20 LYS 25 HB2 0.05 -0.11 0.16 -0.04 1.87 1.93 1uk5A20 LYS 25 HB3 0.02 0.13 -0.18 -0.04 1.79 1.72 1uk5A20 LYS 25 HG2 0.02 0.23 -0.09 -0.04 1.46 1.58 1uk5A20 LYS 25 HG3 0.04 0.04 0.02 -0.04 1.46 1.52 1uk5A20 LYS 25 HD2 0.06 -0.14 0.13 -0.04 1.69 1.70 1uk5A20 LYS 25 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1uk5A20 LYS 25 HE2 0.02 0.11 -0.01 -0.04 2.99 3.07 1uk5A20 LYS 25 HE3 0.03 -0.12 -0.01 -0.04 2.99 2.85 1uk5A20 HIS 26 H 0.11 0.16 0.16 -0.55 8.41 8.29 1uk5A20 HIS 26 HA -0.00 0.32 0.94 -0.75 4.63 5.14 1uk5A20 HIS 26 HB2 -0.00 0.08 0.05 -0.04 3.26 3.35 1uk5A20 HIS 26 HB3 -0.00 -0.07 0.09 -0.04 3.20 3.18 1uk5A20 HIS 26 HD2 -0.00 0.06 0.03 -0.04 6.97 7.01 1uk5A20 HIS 26 HE1 -0.00 0.13 0.09 -0.04 7.75 7.93 1uk5A20 PRO 27 HA 0.03 0.14 0.56 -0.51 4.44 4.65 1uk5A20 PRO 27 HB2 -0.02 0.09 -0.01 -0.04 2.28 2.30 1uk5A20 PRO 27 HB3 -0.04 0.10 0.09 -0.04 2.02 2.12 1uk5A20 PRO 27 HG2 -0.21 0.06 0.12 -0.04 2.03 1.96 1uk5A20 PRO 27 HG3 -0.15 0.12 0.11 -0.04 2.03 2.07 1uk5A20 PRO 27 HD2 -1.28 0.03 0.28 -0.04 3.68 2.67 1uk5A20 PRO 27 HD3 -0.31 0.33 0.32 -0.04 3.65 3.94 1uk5A20 GLY 28 H 0.35 0.18 0.02 -0.55 8.43 8.43 1uk5A20 GLY 28 HA2 0.12 0.16 0.34 -0.51 4.01 4.13 1uk5A20 GLY 28 HA3 0.27 0.04 0.28 -0.51 4.01 4.10 1uk5A20 VAL 29 H 0.26 0.02 -0.76 -0.55 8.24 7.21 1uk5A20 VAL 29 HA -0.00 0.20 0.65 -0.75 4.13 4.22 1uk5A20 VAL 29 HB 0.06 0.11 0.09 -0.04 2.12 2.34 1uk5A20 VAL 29 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 1uk5A20 VAL 29 HG23 -0.12 0.00 -0.25 -0.04 0.95 0.53 1uk5A20 LEU 30 H 0.07 0.41 0.08 -0.55 8.37 8.39 1uk5A20 LEU 30 HA 0.02 -0.01 0.37 -0.75 4.35 3.98 1uk5A20 LEU 30 HB2 0.03 0.08 0.14 -0.04 1.64 1.84 1uk5A20 LEU 30 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 1uk5A20 LEU 30 HG 0.04 0.08 0.19 -0.04 1.64 1.90 1uk5A20 LEU 30 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.68 1uk5A20 LEU 30 HD23 0.02 0.02 -0.00 -0.04 0.89 0.88 1uk5A20 LYS 31 H 0.04 0.41 -0.61 -0.55 8.42 7.71 1uk5A20 LYS 31 HA 0.02 0.02 0.31 -0.75 4.32 3.91 1uk5A20 LYS 31 HB2 0.04 0.05 0.02 -0.04 1.87 1.94 1uk5A20 LYS 31 HB3 0.02 0.07 -0.06 -0.04 1.79 1.78 1uk5A20 LYS 31 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1uk5A20 LYS 31 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 1uk5A20 LYS 31 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.60 1uk5A20 LYS 31 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1uk5A20 LYS 31 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1uk5A20 LYS 31 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1uk5A20 VAL 32 H 0.01 0.75 -0.22 -0.55 8.24 8.23 1uk5A20 VAL 32 HA 0.00 0.17 0.71 -0.75 4.13 4.26 1uk5A20 VAL 32 HB -0.00 0.03 0.04 -0.04 2.12 2.15 1uk5A20 VAL 32 HG13 0.00 -0.02 0.04 -0.04 0.97 0.95 1uk5A20 VAL 32 HG23 -0.00 -0.03 -0.10 -0.04 0.95 0.78 1uk5A20 GLU 33 H 0.01 0.40 0.05 -0.55 8.60 8.51 1uk5A20 GLU 33 HA 0.00 -0.01 0.39 -0.75 4.29 3.92 1uk5A20 GLU 33 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1uk5A20 GLU 33 HB3 0.00 0.03 0.04 -0.04 1.99 2.03 1uk5A20 GLU 33 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1uk5A20 GLU 33 HG3 0.01 -0.09 -0.22 -0.04 2.34 2.00 1uk5A20 ALA 34 H 0.01 0.93 -0.28 -0.55 8.40 8.50 1uk5A20 ALA 34 HA 0.00 -0.00 0.37 -0.75 4.34 3.96 1uk5A20 ALA 34 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 1uk5A20 ILE 35 H 0.00 0.36 -0.36 -0.55 8.25 7.70 1uk5A20 ILE 35 HA -0.00 0.08 0.61 -0.75 4.18 4.11 1uk5A20 ILE 35 HB 0.00 0.12 0.21 -0.04 1.89 2.18 1uk5A20 ILE 35 HG12 0.00 -0.05 0.02 -0.04 1.49 1.42 1uk5A20 ILE 35 HG13 0.00 -0.05 0.01 -0.04 1.21 1.14 1uk5A20 ILE 35 HG23 0.00 0.01 -0.05 -0.04 0.93 0.86 1uk5A20 ILE 35 HD13 0.00 0.09 0.03 -0.04 0.88 0.96 1uk5A20 LEU 36 H -0.00 0.78 0.13 -0.55 8.37 8.73 1uk5A20 LEU 36 HA -0.01 -0.03 0.40 -0.75 4.35 3.96 1uk5A20 LEU 36 HB2 -0.00 0.04 0.18 -0.04 1.64 1.81 1uk5A20 LEU 36 HB3 -0.00 0.02 0.01 -0.04 1.64 1.63 1uk5A20 LEU 36 HG -0.00 0.03 0.04 -0.04 1.64 1.67 1uk5A20 LEU 36 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1uk5A20 LEU 36 HD23 -0.00 -0.00 0.11 -0.04 0.89 0.95 1uk5A20 GLU 37 H -0.00 0.70 -0.22 -0.55 8.60 8.53 1uk5A20 GLU 37 HA -0.01 -0.04 0.30 -0.75 4.29 3.79 1uk5A20 GLU 37 HB2 -0.00 0.21 0.10 -0.04 2.09 2.36 1uk5A20 GLU 37 HB3 -0.01 0.00 -0.08 -0.04 1.99 1.86 1uk5A20 GLU 37 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.26 1uk5A20 GLU 37 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1uk5A20 LYS 38 H -0.01 0.40 -0.54 -0.55 8.42 7.71 1uk5A20 LYS 38 HA -0.03 0.02 0.53 -0.75 4.32 4.08 1uk5A20 LYS 38 HB2 -0.02 0.18 0.19 -0.04 1.87 2.18 1uk5A20 LYS 38 HB3 -0.04 -0.08 0.03 -0.04 1.79 1.65 1uk5A20 LYS 38 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 1uk5A20 LYS 38 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 1uk5A20 LYS 38 HD2 -0.01 0.08 0.03 -0.04 1.69 1.75 1uk5A20 LYS 38 HD3 -0.01 -0.01 0.08 -0.04 1.68 1.69 1uk5A20 LYS 38 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1uk5A20 LYS 38 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.89 1uk5A20 VAL 39 H -0.02 0.54 0.07 -0.55 8.24 8.29 1uk5A20 VAL 39 HA -0.02 -0.03 0.37 -0.75 4.13 3.69 1uk5A20 VAL 39 HB -0.01 0.17 0.27 -0.04 2.12 2.51 1uk5A20 VAL 39 HG13 -0.01 -0.04 -0.12 -0.04 0.97 0.76 1uk5A20 VAL 39 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.91 1uk5A20 GLN 40 H -0.01 0.56 -0.10 -0.55 8.47 8.37 1uk5A20 GLN 40 HA -0.01 -0.05 0.29 -0.75 4.36 3.84 1uk5A20 GLN 40 HB2 -0.01 0.20 0.04 -0.04 2.15 2.33 1uk5A20 GLN 40 HB3 -0.01 -0.04 -0.04 -0.04 2.02 1.89 1uk5A20 GLN 40 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.39 1uk5A20 GLN 40 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.33 1uk5A20 GLN 40 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.83 1uk5A20 GLN 40 HE22 -0.00 -0.05 -0.11 -0.04 7.69 7.49 1uk5A20 GLY 41 H -0.03 0.35 -0.41 -0.55 8.43 7.80 1uk5A20 GLY 41 HA2 -0.03 -0.03 0.36 -0.51 4.01 3.79 1uk5A20 GLY 41 HA3 -0.05 0.08 0.32 -0.51 4.01 3.85 1uk5A20 LEU 42 H -0.06 0.56 -0.02 -0.55 8.37 8.31 1uk5A20 LEU 42 HA -0.09 0.01 0.47 -0.75 4.35 3.99 1uk5A20 LEU 42 HB2 -0.04 0.07 0.22 -0.04 1.64 1.85 1uk5A20 LEU 42 HB3 -0.04 -0.07 0.06 -0.04 1.64 1.54 1uk5A20 LEU 42 HG -0.13 0.12 0.01 -0.04 1.64 1.60 1uk5A20 LEU 42 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1uk5A20 LEU 42 HD23 -0.32 -0.01 -0.02 -0.04 0.89 0.50 1uk5A20 GLU 43 H -0.02 0.55 0.01 -0.55 8.60 8.59 1uk5A20 GLU 43 HA 0.00 -0.05 0.39 -0.75 4.29 3.88 1uk5A20 GLU 43 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 1uk5A20 GLU 43 HB3 -0.00 0.08 0.06 -0.04 1.99 2.08 1uk5A20 GLU 43 HG2 0.01 -0.10 -0.08 -0.04 2.34 2.14 1uk5A20 GLU 43 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 1uk5A20 GLN 44 H -0.01 0.69 -0.40 -0.55 8.47 8.21 1uk5A20 GLN 44 HA 0.01 -0.02 0.36 -0.75 4.36 3.95 1uk5A20 GLN 44 HB2 -0.01 0.21 0.16 -0.04 2.15 2.47 1uk5A20 GLN 44 HB3 0.00 -0.06 -0.00 -0.04 2.02 1.92 1uk5A20 GLN 44 HG2 0.00 -0.07 -0.02 -0.04 2.40 2.27 1uk5A20 GLN 44 HG3 -0.01 0.12 -0.15 -0.04 2.39 2.31 1uk5A20 GLN 44 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.83 1uk5A20 GLN 44 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.56 1uk5A20 ALA 45 H 0.00 0.51 -0.33 -0.55 8.40 8.04 1uk5A20 ALA 45 HA 0.06 0.12 0.53 -0.75 4.34 4.29 1uk5A20 ALA 45 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1uk5A20 VAL 46 H 0.03 0.42 0.01 -0.55 8.24 8.15 1uk5A20 VAL 46 HA 0.11 0.03 0.42 -0.75 4.13 3.94 1uk5A20 VAL 46 HB 0.01 -0.07 0.06 -0.04 2.12 2.07 1uk5A20 VAL 46 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.84 1uk5A20 VAL 46 HG23 0.04 0.05 0.00 -0.04 0.95 1.00 1uk5A20 ASP 47 H 0.05 0.87 0.04 -0.55 8.40 8.82 1uk5A20 ASP 47 HA 0.06 -0.01 0.31 -0.75 4.63 4.24 1uk5A20 ASP 47 HB2 0.03 0.11 0.11 -0.04 2.71 2.91 1uk5A20 ASP 47 HB3 0.03 0.06 -0.07 -0.04 2.70 2.68 1uk5A20 SER 48 H 0.09 0.08 -1.15 -0.55 8.46 6.93 1uk5A20 SER 48 HA 0.05 0.17 0.91 -0.75 4.49 4.86 1uk5A20 SER 48 HB2 0.03 -0.07 -0.05 -0.04 3.95 3.82 1uk5A20 SER 48 HB3 0.05 0.14 0.16 -0.04 3.93 4.24 1uk5A20 PHE 49 H 0.22 0.48 -0.17 -0.55 8.34 8.31 1uk5A20 PHE 49 HA 0.03 0.05 0.85 -0.75 4.62 4.80 1uk5A20 PHE 49 HB2 0.05 -0.02 -0.05 -0.04 3.15 3.08 1uk5A20 PHE 49 HB3 0.05 0.19 0.26 -0.04 3.06 3.52 1uk5A20 PHE 49 HD2 0.05 0.07 -0.18 -0.04 7.28 7.18 1uk5A20 PHE 49 HE2 0.03 -0.07 -0.24 -0.04 7.38 7.06 1uk5A20 PHE 49 HZ 0.04 -0.13 -0.14 -0.04 7.32 7.04 1uk5A20 GLU 50 H -1.23 0.11 0.15 -0.55 8.60 7.09 1uk5A20 GLU 50 HA -0.63 0.31 0.80 -0.75 4.29 4.01 1uk5A20 GLU 50 HB2 -0.23 0.10 -0.21 -0.04 2.09 1.70 1uk5A20 GLU 50 HB3 -0.27 -0.12 0.08 -0.04 1.99 1.64 1uk5A20 GLU 50 HG2 -0.17 -0.14 -0.00 -0.04 2.34 1.99 1uk5A20 GLU 50 HG3 -0.22 0.10 0.23 -0.04 2.34 2.40 1uk5A20 GLY 51 H -0.43 0.50 0.26 -0.55 8.43 8.22 1uk5A20 GLY 51 HA2 -0.13 -0.01 0.33 -0.51 4.01 3.70 1uk5A20 GLY 51 HA3 -0.06 -0.00 0.77 -0.51 4.01 4.21 1uk5A20 LYS 52 H 0.11 -0.07 0.25 -0.55 8.42 8.15 1uk5A20 LYS 52 HA -0.04 0.50 0.84 -0.75 4.32 4.86 1uk5A20 LYS 52 HB2 -0.05 0.02 0.24 -0.04 1.87 2.03 1uk5A20 LYS 52 HB3 -0.03 0.11 -0.10 -0.04 1.79 1.74 1uk5A20 LYS 52 HG2 0.02 -0.36 0.10 -0.04 1.46 1.17 1uk5A20 LYS 52 HG3 -0.01 0.06 0.06 -0.04 1.46 1.54 1uk5A20 LYS 52 HD2 -0.01 0.08 -0.08 -0.04 1.69 1.64 1uk5A20 LYS 52 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1uk5A20 LYS 52 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1uk5A20 LYS 52 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.99 1uk5A20 LYS 53 H -0.14 0.24 0.23 -0.55 8.42 8.20 1uk5A20 LYS 53 HA -1.00 0.17 0.60 -0.75 4.32 3.33 1uk5A20 LYS 53 HB2 -0.09 -0.03 0.14 -0.04 1.87 1.86 1uk5A20 LYS 53 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 1uk5A20 LYS 53 HG2 -0.70 0.01 0.02 -0.04 1.46 0.75 1uk5A20 LYS 53 HG3 -0.27 0.24 0.08 -0.04 1.46 1.47 1uk5A20 LYS 53 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1uk5A20 LYS 53 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 1uk5A20 LYS 53 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 1uk5A20 LYS 53 HE3 -0.08 0.16 -0.06 -0.04 2.99 2.97 1uk5A20 THR 54 H -0.00 -0.15 -0.45 -0.55 8.28 7.14 1uk5A20 THR 54 HA 0.08 0.26 0.83 -0.75 4.39 4.81 1uk5A20 THR 54 HB 0.02 -0.04 0.02 -0.04 4.32 4.27 1uk5A20 THR 54 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 1uk5A20 ASP 55 H 0.10 -0.07 -0.09 -0.55 8.40 7.79 1uk5A20 ASP 55 HA 0.10 0.06 0.41 -0.75 4.63 4.45 1uk5A20 ASP 55 HB2 0.16 -0.09 0.29 -0.04 2.71 3.03 1uk5A20 ASP 55 HB3 0.35 0.18 0.23 -0.04 2.70 3.41 1uk5A20 LYS 56 H 0.09 0.16 0.25 -0.55 8.42 8.36 1uk5A20 LYS 56 HA 0.06 0.14 0.40 -0.75 4.32 4.17 1uk5A20 LYS 56 HB2 0.04 0.07 0.16 -0.04 1.87 2.10 1uk5A20 LYS 56 HB3 0.06 -0.03 0.15 -0.04 1.79 1.93 1uk5A20 LYS 56 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 1uk5A20 LYS 56 HG3 0.03 -0.01 -0.19 -0.04 1.46 1.25 1uk5A20 LYS 56 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1uk5A20 LYS 56 HD3 0.02 0.01 0.11 -0.04 1.68 1.78 1uk5A20 LYS 56 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 1uk5A20 LYS 56 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 1uk5A20 LYS 57 H 0.15 0.04 -0.25 -0.55 8.42 7.81 1uk5A20 LYS 57 HA 0.10 0.09 0.39 -0.75 4.32 4.14 1uk5A20 LYS 57 HB2 0.17 0.04 0.09 -0.04 1.87 2.13 1uk5A20 LYS 57 HB3 0.33 -0.03 0.11 -0.04 1.79 2.16 1uk5A20 LYS 57 HG2 0.46 0.08 -0.02 -0.04 1.46 1.94 1uk5A20 LYS 57 HG3 0.21 0.03 -0.38 -0.04 1.46 1.27 1uk5A20 LYS 57 HD2 0.10 -0.05 -0.10 -0.04 1.69 1.60 1uk5A20 LYS 57 HD3 0.13 -0.04 0.04 -0.04 1.68 1.77 1uk5A20 LYS 57 HE2 0.15 0.01 0.01 -0.04 2.99 3.12 1uk5A20 LYS 57 HE3 0.20 0.08 -0.04 -0.04 2.99 3.19 1uk5A20 TYR 58 H 0.28 0.08 -0.21 -0.55 8.29 7.88 1uk5A20 TYR 58 HA -0.49 0.03 0.27 -0.75 4.56 3.61 1uk5A20 TYR 58 HB2 -0.03 0.03 0.11 -0.04 3.06 3.13 1uk5A20 TYR 58 HB3 0.00 0.23 0.05 -0.04 2.98 3.22 1uk5A20 TYR 58 HD2 -0.22 0.03 -0.14 -0.04 7.15 6.78 1uk5A20 TYR 58 HE2 -0.05 -0.01 -0.23 -0.04 6.85 6.52 1uk5A20 LEU 59 H 0.05 0.39 -0.36 -0.55 8.37 7.91 1uk5A20 LEU 59 HA -0.30 0.00 0.35 -0.75 4.35 3.65 1uk5A20 LEU 59 HB2 -0.02 0.16 0.13 -0.04 1.64 1.87 1uk5A20 LEU 59 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.47 1uk5A20 LEU 59 HG -0.02 -0.03 -0.01 -0.04 1.64 1.54 1uk5A20 LEU 59 HD13 0.17 -0.01 -0.23 -0.04 0.93 0.82 1uk5A20 LEU 59 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1uk5A20 MET 60 H -0.05 0.52 -0.09 -0.55 8.47 8.31 1uk5A20 MET 60 HA -0.21 -0.02 0.35 -0.75 4.52 3.90 1uk5A20 MET 60 HB2 0.04 0.17 0.27 -0.04 2.15 2.59 1uk5A20 MET 60 HB3 0.16 -0.03 -0.02 -0.04 2.03 2.09 1uk5A20 MET 60 HG2 -0.11 -0.02 0.05 -0.04 2.63 2.52 1uk5A20 MET 60 HG3 -0.06 -0.01 0.07 -0.04 2.56 2.52 1uk5A20 MET 60 HE3 0.19 -0.00 -0.01 -0.04 2.10 2.23 1uk5A20 ILE 61 H -0.05 0.55 -0.19 -0.55 8.25 8.01 1uk5A20 ILE 61 HA 0.23 -0.01 0.47 -0.75 4.18 4.12 1uk5A20 ILE 61 HB -0.20 0.13 0.10 -0.04 1.89 1.88 1uk5A20 ILE 61 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.42 1uk5A20 ILE 61 HG13 0.02 0.10 -0.01 -0.04 1.21 1.28 1uk5A20 ILE 61 HG23 -0.06 -0.03 -0.06 -0.04 0.93 0.74 1uk5A20 ILE 61 HD13 -0.18 -0.02 -0.19 -0.04 0.88 0.45 1uk5A20 GLU 62 H -0.32 0.83 0.03 -0.55 8.60 8.59 1uk5A20 GLU 62 HA -0.20 -0.02 0.39 -0.75 4.29 3.70 1uk5A20 GLU 62 HB2 -0.77 0.06 0.07 -0.04 2.09 1.40 1uk5A20 GLU 62 HB3 -0.33 0.04 0.19 -0.04 1.99 1.85 1uk5A20 GLU 62 HG2 -0.21 -0.00 0.05 -0.04 2.34 2.13 1uk5A20 GLU 62 HG3 -0.27 -0.02 -0.01 -0.04 2.34 2.00 1uk5A20 GLU 63 H -0.18 0.90 0.02 -0.55 8.60 8.80 1uk5A20 GLU 63 HA -0.10 0.01 0.38 -0.75 4.29 3.82 1uk5A20 GLU 63 HB2 -0.14 -0.11 0.07 -0.04 2.09 1.87 1uk5A20 GLU 63 HB3 -0.17 0.06 0.06 -0.04 1.99 1.90 1uk5A20 GLU 63 HG2 -0.45 0.28 0.10 -0.04 2.34 2.23 1uk5A20 GLU 63 HG3 -0.30 -0.05 -0.36 -0.04 2.34 1.59 1uk5A20 TYR 64 H -0.05 0.51 -0.32 -0.55 8.29 7.88 1uk5A20 TYR 64 HA -0.04 -0.01 0.46 -0.75 4.56 4.22 1uk5A20 TYR 64 HB2 -0.07 0.14 0.40 -0.04 3.06 3.48 1uk5A20 TYR 64 HB3 -0.04 -0.09 0.04 -0.04 2.98 2.84 1uk5A20 TYR 64 HD2 -0.04 -0.08 -0.23 -0.04 7.15 6.76 1uk5A20 TYR 64 HE2 -0.02 -0.04 -0.04 -0.04 6.85 6.72 1uk5A20 LEU 65 H 0.07 0.91 0.13 -0.55 8.37 8.93 1uk5A20 LEU 65 HA 0.02 -0.06 0.36 -0.75 4.35 3.91 1uk5A20 LEU 65 HB2 -0.03 0.17 0.15 -0.04 1.64 1.89 1uk5A20 LEU 65 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 1uk5A20 LEU 65 HG -0.00 0.17 0.11 -0.04 1.64 1.87 1uk5A20 LEU 65 HD13 -0.06 -0.03 -0.19 -0.04 0.93 0.60 1uk5A20 LEU 65 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.75 1uk5A20 THR 66 H -0.01 0.40 -0.61 -0.55 8.28 7.51 1uk5A20 THR 66 HA -0.01 -0.06 0.49 -0.75 4.39 4.05 1uk5A20 THR 66 HB -0.03 0.38 0.25 -0.04 4.32 4.88 1uk5A20 THR 66 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 1uk5A20 LYS 67 H 0.02 0.55 0.16 -0.55 8.42 8.59 1uk5A20 LYS 67 HA 0.01 -0.03 0.36 -0.75 4.32 3.91 1uk5A20 LYS 67 HB2 0.12 0.21 0.26 -0.04 1.87 2.42 1uk5A20 LYS 67 HB3 0.07 -0.07 0.03 -0.04 1.79 1.78 1uk5A20 LYS 67 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 1uk5A20 LYS 67 HG3 -0.01 0.03 0.11 -0.04 1.46 1.55 1uk5A20 LYS 67 HD2 -0.10 0.03 -0.12 -0.04 1.69 1.47 1uk5A20 LYS 67 HD3 0.23 -0.05 0.05 -0.04 1.68 1.86 1uk5A20 LYS 67 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1uk5A20 LYS 67 HE3 -0.13 0.06 -0.00 -0.04 2.99 2.88 1uk5A20 GLU 68 H 0.03 0.38 -0.61 -0.55 8.60 7.85 1uk5A20 GLU 68 HA 0.01 0.08 0.61 -0.75 4.29 4.24 1uk5A20 GLU 68 HB2 0.01 0.16 0.09 -0.04 2.09 2.30 1uk5A20 GLU 68 HB3 0.00 -0.08 -0.04 -0.04 1.99 1.83 1uk5A20 GLU 68 HG2 -0.01 -0.06 -0.08 -0.04 2.34 2.16 1uk5A20 GLU 68 HG3 0.01 0.00 -0.09 -0.04 2.34 2.22 1uk5A20 LEU 69 H 0.00 0.45 0.20 -0.55 8.37 8.47 1uk5A20 LEU 69 HA -0.00 -0.00 0.48 -0.75 4.35 4.07 1uk5A20 LEU 69 HB2 -0.00 0.17 0.18 -0.04 1.64 1.95 1uk5A20 LEU 69 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1uk5A20 LEU 69 HG -0.00 -0.03 0.08 -0.04 1.64 1.65 1uk5A20 LEU 69 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.76 1uk5A20 LEU 69 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.72 1uk5A20 LEU 70 H -0.00 1.18 0.04 -0.55 8.37 9.04 1uk5A20 LEU 70 HA -0.00 0.04 0.50 -0.75 4.35 4.14 1uk5A20 LEU 70 HB2 -0.01 -0.03 0.00 -0.04 1.64 1.56 1uk5A20 LEU 70 HB3 -0.01 0.06 -0.06 -0.04 1.64 1.58 1uk5A20 LEU 70 HG -0.01 -0.02 -0.11 -0.04 1.64 1.46 1uk5A20 LEU 70 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1uk5A20 LEU 70 HD23 -0.00 -0.03 -0.33 -0.04 0.89 0.49 1uk5A20 ALA 71 H 0.00 0.36 -0.45 -0.55 8.40 7.77 1uk5A20 ALA 71 HA 0.00 -0.01 0.47 -0.75 4.34 4.06 1uk5A20 ALA 71 HB3 0.01 -0.02 0.25 -0.04 1.41 1.61 1uk5A20 LEU 72 H 0.00 0.20 -0.94 -0.55 8.37 7.09 1uk5A20 LEU 72 HA 0.00 0.10 0.79 -0.75 4.35 4.48 1uk5A20 LEU 72 HB2 -0.00 0.21 0.23 -0.04 1.64 2.04 1uk5A20 LEU 72 HB3 -0.00 -0.01 0.16 -0.04 1.64 1.75 1uk5A20 LEU 72 HG 0.00 0.11 -0.03 -0.04 1.64 1.68 1uk5A20 LEU 72 HD13 -0.00 -0.06 -0.16 -0.04 0.93 0.67 1uk5A20 LEU 72 HD23 -0.00 -0.02 0.11 -0.04 0.89 0.94 1uk5A20 ASP 73 H -0.00 0.29 -0.16 -0.55 8.40 7.98 1uk5A20 ASP 73 HA -0.00 0.11 0.60 -0.75 4.63 4.59 1uk5A20 ASP 73 HB2 -0.00 0.03 0.19 -0.04 2.71 2.89 1uk5A20 ASP 73 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 1uk5A20 SER 74 H 0.00 0.23 -0.25 -0.55 8.46 7.89 1uk5A20 SER 74 HA 0.00 0.04 0.34 -0.75 4.49 4.12 1uk5A20 SER 74 HB2 0.00 0.05 0.08 -0.04 3.95 4.05 1uk5A20 SER 74 HB3 0.00 0.08 -0.06 -0.04 3.93 3.91 1uk5A20 VAL 75 H 0.00 0.15 -0.92 -0.55 8.24 6.92 1uk5A20 VAL 75 HA 0.01 0.01 0.53 -0.75 4.13 3.92 1uk5A20 VAL 75 HB 0.00 0.28 0.08 -0.04 2.12 2.44 1uk5A20 VAL 75 HG13 0.01 -0.05 -0.18 -0.04 0.97 0.71 1uk5A20 VAL 75 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1uk5A20 ASP 76 H 0.01 0.17 0.12 -0.55 8.40 8.15 1uk5A20 ASP 76 HA 0.00 0.28 1.01 -0.75 4.63 5.16 1uk5A20 ASP 76 HB2 0.01 0.13 -0.05 -0.04 2.71 2.75 1uk5A20 ASP 76 HB3 0.01 -0.02 0.14 -0.04 2.70 2.79 1uk5A20 PRO 77 HA 0.00 0.14 0.54 -0.51 4.44 4.61 1uk5A20 PRO 77 HB2 -0.02 -0.39 0.09 -0.04 2.28 1.91 1uk5A20 PRO 77 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 1uk5A20 PRO 77 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.05 1uk5A20 PRO 77 HG3 -0.01 0.15 0.04 -0.04 2.03 2.16 1uk5A20 PRO 77 HD2 -0.00 0.08 0.24 -0.04 3.68 3.96 1uk5A20 PRO 77 HD3 -0.00 0.46 0.10 -0.04 3.65 4.17 1uk5A20 GLU 78 H 0.00 0.20 -0.03 -0.55 8.60 8.23 1uk5A20 GLU 78 HA 0.00 0.05 0.26 -0.75 4.29 3.86 1uk5A20 GLU 78 HB2 0.02 0.23 0.12 -0.04 2.09 2.41 1uk5A20 GLU 78 HB3 0.01 -0.01 0.14 -0.04 1.99 2.08 1uk5A20 GLU 78 HG2 0.01 -0.04 -0.20 -0.04 2.34 2.07 1uk5A20 GLU 78 HG3 0.02 0.17 -0.59 -0.04 2.34 1.90 1uk5A20 GLY 79 H -0.00 -0.14 -0.50 -0.55 8.43 7.24 1uk5A20 GLY 79 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.69 1uk5A20 GLY 79 HA3 -0.00 0.25 0.83 -0.51 4.01 4.58 1uk5A20 ARG 80 H -0.02 0.05 -0.05 -0.55 8.46 7.89 1uk5A20 ARG 80 HA -0.03 0.25 0.88 -0.75 4.34 4.69 1uk5A20 ARG 80 HB2 -0.05 0.01 0.14 -0.04 1.90 1.95 1uk5A20 ARG 80 HB3 -0.12 -0.19 0.04 -0.04 1.80 1.49 1uk5A20 ARG 80 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 1uk5A20 ARG 80 HG3 0.01 0.30 -0.47 -0.04 1.67 1.47 1uk5A20 ARG 80 HD2 0.04 0.17 -0.08 -0.04 3.22 3.31 1uk5A20 ARG 80 HD3 0.03 -0.04 0.09 -0.04 3.22 3.25 1uk5A20 ALA 81 H -0.03 0.29 0.06 -0.55 8.40 8.17 1uk5A20 ALA 81 HA -0.03 0.07 0.36 -0.75 4.34 3.98 1uk5A20 ALA 81 HB3 -0.02 0.06 0.09 -0.04 1.41 1.50 1uk5A20 ASP 82 H -0.08 0.12 -0.14 -0.55 8.40 7.75 1uk5A20 ASP 82 HA -0.07 0.09 0.29 -0.75 4.63 4.18 1uk5A20 ASP 82 HB2 -0.20 -0.04 0.07 -0.04 2.71 2.50 1uk5A20 ASP 82 HB3 -0.32 0.01 -0.08 -0.04 2.70 2.27 1uk5A20 VAL 83 H -0.22 0.04 -0.26 -0.55 8.24 7.24 1uk5A20 VAL 83 HA -0.11 0.02 0.24 -0.75 4.13 3.53 1uk5A20 VAL 83 HB -0.08 -0.01 0.15 -0.04 2.12 2.14 1uk5A20 VAL 83 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 1uk5A20 VAL 83 HG23 -0.27 -0.04 -0.04 -0.04 0.95 0.56 1uk5A20 ARG 84 H -0.06 0.81 0.07 -0.55 8.46 8.73 1uk5A20 ARG 84 HA -0.02 0.05 0.33 -0.75 4.34 3.94 1uk5A20 ARG 84 HB2 -0.03 -0.05 0.17 -0.04 1.90 1.95 1uk5A20 ARG 84 HB3 -0.02 0.03 -0.01 -0.04 1.80 1.76 1uk5A20 ARG 84 HG2 -0.02 0.08 0.01 -0.04 1.67 1.71 1uk5A20 ARG 84 HG3 -0.03 -0.10 0.03 -0.04 1.67 1.54 1uk5A20 ARG 84 HD2 -0.02 -0.20 -0.43 -0.04 3.22 2.52 1uk5A20 ARG 84 HD3 -0.02 0.07 -0.11 -0.04 3.22 3.13 1uk5A20 GLN 85 H -0.03 0.69 0.09 -0.55 8.47 8.68 1uk5A20 GLN 85 HA -0.02 -0.00 0.37 -0.75 4.36 3.95 1uk5A20 GLN 85 HB2 -0.02 -0.06 0.07 -0.04 2.15 2.09 1uk5A20 GLN 85 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 1uk5A20 GLN 85 HG2 -0.02 -0.00 -0.11 -0.04 2.40 2.23 1uk5A20 GLN 85 HG3 -0.01 -0.04 -0.05 -0.04 2.39 2.25 1uk5A20 GLN 85 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.86 1uk5A20 GLN 85 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.60 1uk5A20 ALA 86 H -0.04 0.55 -0.11 -0.55 8.40 8.26 1uk5A20 ALA 86 HA -0.01 -0.07 0.45 -0.75 4.34 3.96 1uk5A20 ALA 86 HB3 -0.02 0.05 0.17 -0.04 1.41 1.56 1uk5A20 ARG 87 H -0.02 0.87 0.02 -0.55 8.46 8.78 1uk5A20 ARG 87 HA -0.01 -0.05 0.45 -0.75 4.34 3.98 1uk5A20 ARG 87 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.86 1uk5A20 ARG 87 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.85 1uk5A20 ARG 87 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.65 1uk5A20 ARG 87 HG3 -0.00 0.00 0.17 -0.04 1.67 1.79 1uk5A20 ARG 87 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 1uk5A20 ARG 87 HD3 -0.01 -0.21 -0.11 -0.04 3.22 2.85 1uk5A20 ARG 88 H -0.01 0.53 -0.19 -0.55 8.46 8.23 1uk5A20 ARG 88 HA -0.01 0.07 0.71 -0.75 4.34 4.36 1uk5A20 ARG 88 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 1uk5A20 ARG 88 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.76 1uk5A20 ARG 88 HG2 -0.01 -0.01 -0.08 -0.04 1.67 1.54 1uk5A20 ARG 88 HG3 -0.01 -0.01 -0.12 -0.04 1.67 1.48 1uk5A20 ARG 88 HD2 -0.01 -0.07 -0.11 -0.04 3.22 2.99 1uk5A20 ARG 88 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.14 1uk5A20 ASP 89 H -0.01 1.09 0.32 -0.55 8.40 9.25 1uk5A20 ASP 89 HA -0.01 0.09 0.41 -0.75 4.63 4.37 1uk5A20 ASP 89 HB2 -0.01 0.09 0.10 -0.04 2.71 2.85 1uk5A20 ASP 89 HB3 -0.01 -0.04 0.07 -0.04 2.70 2.68 1uk5A20 GLY 90 H -0.01 0.63 -0.07 -0.55 8.43 8.43 1uk5A20 GLY 90 HA2 -0.00 -0.03 0.42 -0.51 4.01 3.88 1uk5A20 GLY 90 HA3 -0.00 0.10 0.31 -0.51 4.01 3.90 1uk5A20 VAL 91 H -0.00 0.39 -0.17 -0.55 8.24 7.91 1uk5A20 VAL 91 HA -0.00 -0.05 0.41 -0.75 4.13 3.74 1uk5A20 VAL 91 HB -0.00 0.13 0.30 -0.04 2.12 2.51 1uk5A20 VAL 91 HG13 -0.00 -0.04 -0.09 -0.04 0.97 0.79 1uk5A20 VAL 91 HG23 -0.00 0.01 0.16 -0.04 0.95 1.07 1uk5A20 ARG 92 H -0.00 1.05 -0.18 -0.55 8.46 8.77 1uk5A20 ARG 92 HA -0.00 -0.09 0.41 -0.75 4.34 3.90 1uk5A20 ARG 92 HB2 -0.00 0.19 0.16 -0.04 1.90 2.20 1uk5A20 ARG 92 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.75 1uk5A20 ARG 92 HG2 -0.00 -0.16 0.10 -0.04 1.67 1.57 1uk5A20 ARG 92 HG3 -0.00 0.09 0.09 -0.04 1.67 1.81 1uk5A20 ARG 92 HD2 -0.00 0.27 -0.07 -0.04 3.22 3.38 1uk5A20 ARG 92 HD3 -0.00 -0.08 -0.04 -0.04 3.22 3.06 1uk5A20 LYS 93 H -0.00 0.53 -0.19 -0.55 8.42 8.20 1uk5A20 LYS 93 HA 0.00 0.01 0.58 -0.75 4.32 4.16 1uk5A20 LYS 93 HB2 -0.00 0.00 0.15 -0.04 1.87 1.98 1uk5A20 LYS 93 HB3 -0.00 0.17 0.32 -0.04 1.79 2.24 1uk5A20 LYS 93 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.34 1uk5A20 LYS 93 HG3 -0.00 -0.08 -0.18 -0.04 1.46 1.16 1uk5A20 LYS 93 HD2 -0.00 0.02 0.05 -0.04 1.69 1.72 1uk5A20 LYS 93 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1uk5A20 LYS 93 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1uk5A20 LYS 93 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1uk5A20 VAL 94 H -0.00 0.63 0.13 -0.55 8.24 8.45 1uk5A20 VAL 94 HA -0.00 -0.05 0.40 -0.75 4.13 3.73 1uk5A20 VAL 94 HB -0.00 0.08 0.11 -0.04 2.12 2.27 1uk5A20 VAL 94 HG13 -0.00 -0.02 0.06 -0.04 0.97 0.97 1uk5A20 VAL 94 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 1uk5A20 GLN 95 H -0.00 0.81 -0.17 -0.55 8.47 8.56 1uk5A20 GLN 95 HA -0.00 -0.02 0.35 -0.75 4.36 3.94 1uk5A20 GLN 95 HB2 0.00 0.10 0.15 -0.04 2.15 2.36 1uk5A20 GLN 95 HB3 0.00 -0.06 -0.01 -0.04 2.02 1.91 1uk5A20 GLN 95 HG2 -0.00 -0.06 0.06 -0.04 2.40 2.36 1uk5A20 GLN 95 HG3 -0.00 0.00 -0.18 -0.04 2.39 2.17 1uk5A20 GLN 95 HE21 -0.00 0.07 -0.11 -0.04 6.97 6.89 1uk5A20 GLN 95 HE22 -0.00 -0.21 -0.13 -0.04 7.69 7.30 1uk5A20 THR 96 H 0.00 0.54 -0.14 -0.55 8.28 8.13 1uk5A20 THR 96 HA 0.01 -0.01 0.39 -0.75 4.39 4.02 1uk5A20 THR 96 HB 0.00 0.16 0.25 -0.04 4.32 4.69 1uk5A20 THR 96 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 1uk5A20 ILE 97 H 0.00 0.63 -0.14 -0.55 8.25 8.19 1uk5A20 ILE 97 HA 0.01 -0.02 0.43 -0.75 4.18 3.85 1uk5A20 ILE 97 HB -0.00 0.16 0.20 -0.04 1.89 2.21 1uk5A20 ILE 97 HG12 0.00 -0.06 0.03 -0.04 1.49 1.43 1uk5A20 ILE 97 HG13 0.00 0.28 0.09 -0.04 1.21 1.54 1uk5A20 ILE 97 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1uk5A20 ILE 97 HD13 -0.00 -0.03 -0.16 -0.04 0.88 0.64 1uk5A20 LEU 98 H -0.00 0.84 -0.01 -0.55 8.37 8.66 1uk5A20 LEU 98 HA -0.02 -0.06 0.36 -0.75 4.35 3.88 1uk5A20 LEU 98 HB2 -0.01 0.18 0.22 -0.04 1.64 2.00 1uk5A20 LEU 98 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.60 1uk5A20 LEU 98 HG -0.02 -0.06 0.05 -0.04 1.64 1.56 1uk5A20 LEU 98 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1uk5A20 LEU 98 HD23 -0.05 0.00 0.10 -0.04 0.89 0.90 1uk5A20 GLU 99 H 0.01 0.48 -0.39 -0.55 8.60 8.15 1uk5A20 GLU 99 HA 0.03 0.00 0.51 -0.75 4.29 4.09 1uk5A20 GLU 99 HB2 0.01 0.10 0.14 -0.04 2.09 2.30 1uk5A20 GLU 99 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.95 1uk5A20 GLU 99 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 1uk5A20 GLU 99 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1uk5A20 LYS 100 H 0.02 0.41 -0.14 -0.55 8.42 8.17 1uk5A20 LYS 100 HA 0.04 0.02 0.49 -0.75 4.32 4.11 1uk5A20 LYS 100 HB2 0.02 0.00 0.08 -0.04 1.87 1.93 1uk5A20 LYS 100 HB3 0.02 0.02 0.30 -0.04 1.79 2.10 1uk5A20 LYS 100 HG2 0.05 -0.02 -0.22 -0.04 1.46 1.22 1uk5A20 LYS 100 HG3 0.04 -0.02 -0.08 -0.04 1.46 1.36 1uk5A20 LYS 100 HD2 0.03 0.02 -0.04 -0.04 1.69 1.67 1uk5A20 LYS 100 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1uk5A20 LYS 100 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 1uk5A20 LYS 100 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1uk5A20 LEU 101 H 0.03 0.51 0.08 -0.55 8.37 8.45 1uk5A20 LEU 101 HA 0.06 0.02 0.26 -0.75 4.35 3.93 1uk5A20 LEU 101 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.56 1uk5A20 LEU 101 HB3 0.01 0.11 0.03 -0.04 1.64 1.75 1uk5A20 LEU 101 HG 0.23 0.02 -0.28 -0.04 1.64 1.56 1uk5A20 LEU 101 HD13 -0.40 -0.02 -0.05 -0.04 0.93 0.43 1uk5A20 LEU 101 HD23 -0.30 0.04 -0.10 -0.04 0.89 0.49 1uk5A20 GLU 102 H 0.12 0.34 -0.59 -0.55 8.60 7.92 1uk5A20 GLU 102 HA 0.25 -0.03 0.27 -0.75 4.29 4.02 1uk5A20 GLU 102 HB2 0.15 -0.03 0.08 -0.04 2.09 2.26 1uk5A20 GLU 102 HB3 0.08 0.19 0.10 -0.04 1.99 2.32 1uk5A20 GLU 102 HG2 0.04 0.02 -0.08 -0.04 2.34 2.27 1uk5A20 GLU 102 HG3 0.03 -0.04 -0.31 -0.04 2.34 1.97 1uk5A20 GLN 103 H 0.05 0.44 -0.00 -0.55 8.47 8.42 1uk5A20 GLN 103 HA 0.01 -0.03 0.30 -0.75 4.36 3.89 1uk5A20 GLN 103 HB2 0.04 0.10 0.12 -0.04 2.15 2.37 1uk5A20 GLN 103 HB3 0.02 -0.08 0.01 -0.04 2.02 1.94 1uk5A20 GLN 103 HG2 0.02 -0.08 0.05 -0.04 2.40 2.36 1uk5A20 GLN 103 HG3 0.03 0.19 0.13 -0.04 2.39 2.69 1uk5A20 GLN 103 HE21 0.02 0.05 -0.00 -0.04 6.97 7.00 1uk5A20 GLN 103 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.60 1uk5A20 LYS 104 H 0.08 0.64 -0.48 -0.55 8.42 8.11 1uk5A20 LYS 104 HA 0.10 -0.03 0.33 -0.75 4.32 3.96 1uk5A20 LYS 104 HB2 0.22 0.05 0.02 -0.04 1.87 2.12 1uk5A20 LYS 104 HB3 0.25 0.10 -0.01 -0.04 1.79 2.10 1uk5A20 LYS 104 HG2 0.08 0.03 -0.22 -0.04 1.46 1.30 1uk5A20 LYS 104 HG3 0.09 -0.26 -0.89 -0.04 1.46 0.36 1uk5A20 LYS 104 HD2 0.06 -0.12 -0.21 -0.04 1.69 1.39 1uk5A20 LYS 104 HD3 0.11 0.13 -0.61 -0.04 1.68 1.27 1uk5A20 LYS 104 HE2 0.10 0.11 -0.00 -0.04 2.99 3.17 1uk5A20 LYS 104 HE3 0.06 -0.08 -0.08 -0.04 2.99 2.85 1uk5A20 ALA 105 H 0.05 0.65 -0.29 -0.55 8.40 8.26 1uk5A20 ALA 105 HA 0.25 0.24 0.58 -0.75 4.34 4.66 1uk5A20 ALA 105 HB3 -0.28 -0.03 -0.16 -0.04 1.41 0.90 1uk5A20 SER 106 H 0.02 0.37 -0.59 -0.55 8.46 7.71 1uk5A20 SER 106 HA -0.04 0.01 0.81 -0.75 4.49 4.51 1uk5A20 SER 106 HB2 -0.01 0.25 0.04 -0.04 3.95 4.19 1uk5A20 SER 106 HB3 -0.01 -0.11 0.17 -0.04 3.93 3.95 1uk5A20 GLY 107 H -0.01 0.43 0.20 -0.55 8.43 8.50 1uk5A20 GLY 107 HA2 -0.02 0.02 0.44 -0.51 4.01 3.94 1uk5A20 GLY 107 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1uk5A20 PRO 108 HA -0.06 0.10 0.66 -0.51 4.44 4.63 1uk5A20 PRO 108 HB2 -0.03 0.05 0.06 -0.04 2.28 2.31 1uk5A20 PRO 108 HB3 -0.04 -0.01 0.13 -0.04 2.02 2.06 1uk5A20 PRO 108 HG2 -0.02 0.07 0.17 -0.04 2.03 2.21 1uk5A20 PRO 108 HG3 -0.02 0.01 0.12 -0.04 2.03 2.10 1uk5A20 PRO 108 HD2 -0.01 0.12 0.23 -0.04 3.68 3.98 1uk5A20 PRO 108 HD3 -0.02 0.11 0.23 -0.04 3.65 3.93 1uk5A20 SER 109 H -0.02 0.18 0.08 -0.55 8.46 8.16 1uk5A20 SER 109 HA -0.01 0.17 0.37 -0.75 4.49 4.27 1uk5A20 SER 109 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.86 1uk5A20 SER 109 HB3 -0.02 0.29 0.11 -0.04 3.93 4.27 1uk5A20 SER 110 H 0.01 0.30 0.01 -0.55 8.46 8.23 1uk5A20 SER 110 HA 0.00 0.16 0.97 -0.75 4.49 4.87 1uk5A20 SER 110 HB2 0.00 0.03 -0.12 -0.04 3.95 3.82 1uk5A20 SER 110 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1uk5A20 GLY 111 H 0.00 0.18 -0.06 -0.55 8.43 8.01 1uk5A20 GLY 111 HA2 0.00 0.04 0.17 -0.51 4.01 3.71 1uk5A20 GLY 111 HA3 0.00 0.06 0.15 -0.51 4.01 3.71