============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 32 0.900 16.639 -36.726 20.898 -99.200 -91.000 TYR 66 0.840 1.201 -28.316 14.203 -99.200 -91.000 TYR 75 0.840 0.690 -21.436 31.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j5kA1 GLY 10 H -0.00 0.02 0.08 -0.55 8.43 7.98 1j5kA1 GLY 10 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.61 1j5kA1 GLY 10 HA3 -0.00 -0.02 0.19 -0.51 4.01 3.66 1j5kA1 GLY 11 H -0.00 0.07 0.14 -0.55 8.43 8.09 1j5kA1 GLY 11 HA2 -0.00 0.25 0.92 -0.51 4.01 4.66 1j5kA1 GLY 11 HA3 -0.00 -0.10 0.37 -0.51 4.01 3.77 1j5kA1 PRO 12 HA -0.00 0.08 0.36 -0.51 4.44 4.37 1j5kA1 PRO 12 HB2 -0.00 -0.01 -0.07 -0.04 2.28 2.16 1j5kA1 PRO 12 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 1j5kA1 PRO 12 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.08 1j5kA1 PRO 12 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 1j5kA1 PRO 12 HD2 -0.00 0.01 0.28 -0.04 3.68 3.92 1j5kA1 PRO 12 HD3 -0.00 0.23 0.23 -0.04 3.65 4.08 1j5kA1 ILE 13 H -0.00 0.16 0.14 -0.55 8.25 8.00 1j5kA1 ILE 13 HA -0.00 0.16 0.80 -0.75 4.18 4.39 1j5kA1 ILE 13 HB -0.00 -0.02 0.18 -0.04 1.89 2.01 1j5kA1 ILE 13 HG12 -0.00 -0.04 -0.01 -0.04 1.49 1.40 1j5kA1 ILE 13 HG13 -0.00 0.01 -0.00 -0.04 1.21 1.17 1j5kA1 ILE 13 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 1j5kA1 ILE 13 HD13 -0.00 0.02 -0.14 -0.04 0.88 0.72 1j5kA1 ILE 14 H -0.00 0.36 0.19 -0.55 8.25 8.25 1j5kA1 ILE 14 HA -0.00 0.18 0.93 -0.75 4.18 4.53 1j5kA1 ILE 14 HB -0.00 0.05 0.04 -0.04 1.89 1.94 1j5kA1 ILE 14 HG12 -0.00 0.00 0.03 -0.04 1.49 1.48 1j5kA1 ILE 14 HG13 0.00 0.03 -0.28 -0.04 1.21 0.92 1j5kA1 ILE 14 HG23 -0.00 0.01 -0.31 -0.04 0.93 0.58 1j5kA1 ILE 14 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1j5kA1 THR 15 H -0.00 0.15 0.18 -0.55 8.28 8.06 1j5kA1 THR 15 HA -0.00 0.27 1.07 -0.75 4.39 4.97 1j5kA1 THR 15 HB -0.00 -0.01 -0.00 -0.04 4.32 4.26 1j5kA1 THR 15 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 1j5kA1 THR 16 H -0.00 0.59 0.35 -0.55 8.28 8.67 1j5kA1 THR 16 HA -0.00 0.15 0.86 -0.75 4.39 4.65 1j5kA1 THR 16 HB 0.00 0.03 0.04 -0.04 4.32 4.34 1j5kA1 THR 16 HG23 0.00 0.07 -0.31 -0.04 1.22 0.94 1j5kA1 GLN 17 H -0.00 0.21 0.21 -0.55 8.47 8.34 1j5kA1 GLN 17 HA -0.00 0.24 1.17 -0.75 4.36 5.01 1j5kA1 GLN 17 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.16 1j5kA1 GLN 17 HB3 -0.01 0.03 0.00 -0.04 2.02 2.00 1j5kA1 GLN 17 HG2 -0.00 0.04 -0.04 -0.04 2.40 2.35 1j5kA1 GLN 17 HG3 -0.00 -0.10 -0.44 -0.04 2.39 1.81 1j5kA1 GLN 17 HE21 -0.00 0.00 -0.09 -0.04 6.97 6.84 1j5kA1 GLN 17 HE22 -0.00 -0.00 -0.06 -0.04 7.69 7.58 1j5kA1 VAL 18 H -0.01 0.87 0.42 -0.55 8.24 8.97 1j5kA1 VAL 18 HA -0.01 0.15 0.91 -0.75 4.13 4.43 1j5kA1 VAL 18 HB -0.01 -0.03 -0.05 -0.04 2.12 1.99 1j5kA1 VAL 18 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 1j5kA1 VAL 18 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.62 1j5kA1 THR 19 H -0.01 0.20 0.19 -0.55 8.28 8.11 1j5kA1 THR 19 HA -0.02 0.31 1.13 -0.75 4.39 5.05 1j5kA1 THR 19 HB -0.01 -0.00 -0.04 -0.04 4.32 4.22 1j5kA1 THR 19 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.96 1j5kA1 ILE 20 H -0.02 0.32 0.23 -0.55 8.25 8.22 1j5kA1 ILE 20 HA -0.03 0.25 0.93 -0.75 4.18 4.57 1j5kA1 ILE 20 HB -0.05 0.06 -0.09 -0.04 1.89 1.77 1j5kA1 ILE 20 HG12 -0.03 0.03 -0.08 -0.04 1.49 1.36 1j5kA1 ILE 20 HG13 -0.04 -0.15 0.03 -0.04 1.21 1.01 1j5kA1 ILE 20 HG23 -0.03 0.02 -0.28 -0.04 0.93 0.60 1j5kA1 ILE 20 HD13 -0.04 0.00 -0.15 -0.04 0.88 0.65 1j5kA1 PRO 21 HA -0.04 0.31 0.60 -0.51 4.44 4.80 1j5kA1 PRO 21 HB2 -0.09 -0.10 0.04 -0.04 2.28 2.09 1j5kA1 PRO 21 HB3 -0.04 0.08 0.17 -0.04 2.02 2.18 1j5kA1 PRO 21 HG2 -0.05 0.06 0.09 -0.04 2.03 2.10 1j5kA1 PRO 21 HG3 -0.03 0.08 0.11 -0.04 2.03 2.15 1j5kA1 PRO 21 HD2 -0.05 0.11 0.21 -0.04 3.68 3.92 1j5kA1 PRO 21 HD3 -0.03 0.20 0.19 -0.04 3.65 3.98 1j5kA1 LYS 22 H -0.04 0.63 0.02 -0.55 8.42 8.47 1j5kA1 LYS 22 HA -0.06 0.06 0.38 -0.75 4.32 3.95 1j5kA1 LYS 22 HB2 -0.03 0.02 -0.07 -0.04 1.87 1.75 1j5kA1 LYS 22 HB3 -0.04 -0.01 0.10 -0.04 1.79 1.80 1j5kA1 LYS 22 HG2 -0.04 -0.03 -0.17 -0.04 1.46 1.18 1j5kA1 LYS 22 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 1j5kA1 LYS 22 HD2 -0.02 0.12 0.06 -0.04 1.69 1.81 1j5kA1 LYS 22 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1j5kA1 LYS 22 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1j5kA1 LYS 22 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1j5kA1 ASP 23 H -0.09 0.15 -0.17 -0.55 8.40 7.74 1j5kA1 ASP 23 HA -0.12 0.05 0.32 -0.75 4.63 4.13 1j5kA1 ASP 23 HB2 -0.12 -0.03 0.03 -0.04 2.71 2.56 1j5kA1 ASP 23 HB3 -0.26 0.07 -0.02 -0.04 2.70 2.46 1j5kA1 LEU 24 H -0.19 0.39 -1.01 -0.55 8.37 7.00 1j5kA1 LEU 24 HA -0.51 0.16 0.82 -0.75 4.35 4.07 1j5kA1 LEU 24 HB2 -0.14 0.12 -0.05 -0.04 1.64 1.53 1j5kA1 LEU 24 HB3 -0.16 -0.04 0.04 -0.04 1.64 1.44 1j5kA1 LEU 24 HG -0.25 -0.10 -0.17 -0.04 1.64 1.08 1j5kA1 LEU 24 HD13 -0.07 0.01 0.01 -0.04 0.93 0.84 1j5kA1 LEU 24 HD23 -0.60 0.02 -0.15 -0.04 0.89 0.12 1j5kA1 ALA 25 H -0.12 0.66 0.08 -0.55 8.40 8.48 1j5kA1 ALA 25 HA -0.05 0.01 0.35 -0.75 4.34 3.90 1j5kA1 ALA 25 HB3 -0.04 0.06 0.12 -0.04 1.41 1.50 1j5kA1 GLY 26 H -0.06 0.23 -0.27 -0.55 8.43 7.78 1j5kA1 GLY 26 HA2 -0.01 0.07 0.40 -0.51 4.01 3.96 1j5kA1 GLY 26 HA3 -0.01 0.06 0.21 -0.51 4.01 3.77 1j5kA1 SER 27 H -0.07 0.07 -0.43 -0.55 8.46 7.48 1j5kA1 SER 27 HA 0.05 0.04 0.44 -0.75 4.49 4.27 1j5kA1 SER 27 HB2 0.17 0.00 0.07 -0.04 3.95 4.15 1j5kA1 SER 27 HB3 -0.06 -0.01 0.16 -0.04 3.93 3.98 1j5kA1 ILE 28 H -0.04 0.71 -0.05 -0.55 8.25 8.31 1j5kA1 ILE 28 HA -0.01 0.12 0.59 -0.75 4.18 4.13 1j5kA1 ILE 28 HB -0.03 -0.02 0.01 -0.04 1.89 1.81 1j5kA1 ILE 28 HG12 -0.02 0.04 -0.08 -0.04 1.49 1.38 1j5kA1 ILE 28 HG13 -0.05 0.01 -0.11 -0.04 1.21 1.03 1j5kA1 ILE 28 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1j5kA1 ILE 28 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.67 1j5kA1 ILE 29 H -0.02 0.55 0.01 -0.55 8.25 8.24 1j5kA1 ILE 29 HA -0.00 -0.03 0.50 -0.75 4.18 3.90 1j5kA1 ILE 29 HB -0.01 0.09 0.16 -0.04 1.89 2.09 1j5kA1 ILE 29 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.40 1j5kA1 ILE 29 HG13 -0.02 0.01 0.13 -0.04 1.21 1.29 1j5kA1 ILE 29 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 1j5kA1 ILE 29 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.75 1j5kA1 GLY 30 H 0.00 0.38 -0.21 -0.55 8.43 8.05 1j5kA1 GLY 30 HA2 0.02 0.15 0.33 -0.51 4.01 4.00 1j5kA1 GLY 30 HA3 0.01 -0.02 0.47 -0.51 4.01 3.96 1j5kA1 LYS 31 H 0.01 0.17 0.16 -0.55 8.42 8.21 1j5kA1 LYS 31 HA 0.01 0.13 0.62 -0.75 4.32 4.33 1j5kA1 LYS 31 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 1j5kA1 LYS 31 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 1j5kA1 LYS 31 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 1j5kA1 LYS 31 HG3 0.01 -0.02 0.11 -0.04 1.46 1.51 1j5kA1 LYS 31 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1j5kA1 LYS 31 HD3 0.01 0.02 0.00 -0.04 1.68 1.66 1j5kA1 LYS 31 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1j5kA1 LYS 31 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1j5kA1 GLY 32 H 0.01 0.20 0.17 -0.55 8.43 8.26 1j5kA1 GLY 32 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 1j5kA1 GLY 32 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 1j5kA1 GLY 33 H 0.01 0.12 -1.42 -0.55 8.43 6.60 1j5kA1 GLY 33 HA2 0.01 0.20 0.24 -0.51 4.01 3.95 1j5kA1 GLY 33 HA3 0.02 0.13 0.52 -0.51 4.01 4.17 1j5kA1 GLN 34 H 0.02 0.47 -0.27 -0.55 8.47 8.14 1j5kA1 GLN 34 HA 0.03 0.01 0.31 -0.75 4.36 3.96 1j5kA1 GLN 34 HB2 0.01 0.02 0.10 -0.04 2.15 2.25 1j5kA1 GLN 34 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 1j5kA1 GLN 34 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 1j5kA1 GLN 34 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 1j5kA1 GLN 34 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 1j5kA1 GLN 34 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 1j5kA1 ARG 35 H 0.02 0.10 -0.64 -0.55 8.46 7.38 1j5kA1 ARG 35 HA 0.02 0.08 0.60 -0.75 4.34 4.29 1j5kA1 ARG 35 HB2 0.02 -0.15 -0.10 -0.04 1.90 1.62 1j5kA1 ARG 35 HB3 0.01 0.24 -0.24 -0.04 1.80 1.77 1j5kA1 ARG 35 HG2 0.01 0.24 -0.05 -0.04 1.67 1.82 1j5kA1 ARG 35 HG3 0.01 -0.10 -0.11 -0.04 1.67 1.43 1j5kA1 ARG 35 HD2 0.02 -0.08 -0.02 -0.04 3.22 3.10 1j5kA1 ARG 35 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1j5kA1 ILE 36 H 0.01 0.39 0.14 -0.55 8.25 8.24 1j5kA1 ILE 36 HA 0.01 0.04 0.39 -0.75 4.18 3.87 1j5kA1 ILE 36 HB 0.00 0.03 0.16 -0.04 1.89 2.04 1j5kA1 ILE 36 HG12 -0.00 0.00 -0.07 -0.04 1.49 1.38 1j5kA1 ILE 36 HG13 -0.00 -0.02 0.04 -0.04 1.21 1.19 1j5kA1 ILE 36 HG23 0.01 0.03 0.05 -0.04 0.93 0.98 1j5kA1 ILE 36 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1j5kA1 LYS 37 H 0.04 0.74 -0.32 -0.55 8.42 8.32 1j5kA1 LYS 37 HA 0.05 0.07 0.53 -0.75 4.32 4.21 1j5kA1 LYS 37 HB2 0.06 0.02 -0.00 -0.04 1.87 1.91 1j5kA1 LYS 37 HB3 0.08 -0.04 0.02 -0.04 1.79 1.81 1j5kA1 LYS 37 HG2 0.20 -0.02 -0.16 -0.04 1.46 1.44 1j5kA1 LYS 37 HG3 0.29 -0.02 -0.04 -0.04 1.46 1.64 1j5kA1 LYS 37 HD2 0.10 -0.02 -0.05 -0.04 1.69 1.67 1j5kA1 LYS 37 HD3 0.14 -0.01 -0.03 -0.04 1.68 1.73 1j5kA1 LYS 37 HE2 0.05 0.01 -0.03 -0.04 2.99 2.97 1j5kA1 LYS 37 HE3 0.05 -0.01 -0.15 -0.04 2.99 2.84 1j5kA1 GLN 38 H 0.08 0.39 -0.06 -0.55 8.47 8.33 1j5kA1 GLN 38 HA 0.15 -0.03 0.36 -0.75 4.36 4.09 1j5kA1 GLN 38 HB2 0.04 0.01 0.21 -0.04 2.15 2.37 1j5kA1 GLN 38 HB3 0.04 0.14 0.19 -0.04 2.02 2.36 1j5kA1 GLN 38 HG2 0.05 -0.00 -0.11 -0.04 2.40 2.29 1j5kA1 GLN 38 HG3 0.05 -0.07 0.12 -0.04 2.39 2.45 1j5kA1 GLN 38 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1j5kA1 GLN 38 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1j5kA1 ILE 39 H 0.05 0.48 -0.60 -0.55 8.25 7.63 1j5kA1 ILE 39 HA 0.04 0.00 0.42 -0.75 4.18 3.89 1j5kA1 ILE 39 HB 0.02 0.12 0.09 -0.04 1.89 2.07 1j5kA1 ILE 39 HG12 0.03 -0.08 -0.01 -0.04 1.49 1.39 1j5kA1 ILE 39 HG13 0.03 0.11 0.05 -0.04 1.21 1.35 1j5kA1 ILE 39 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1j5kA1 ILE 39 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.63 1j5kA1 ARG 40 H -0.00 0.49 -0.14 -0.55 8.46 8.25 1j5kA1 ARG 40 HA -0.05 -0.11 0.46 -0.75 4.34 3.88 1j5kA1 ARG 40 HB2 -0.17 0.09 0.18 -0.04 1.90 1.96 1j5kA1 ARG 40 HB3 -0.17 0.08 0.17 -0.04 1.80 1.84 1j5kA1 ARG 40 HG2 -0.05 -0.06 -0.11 -0.04 1.67 1.42 1j5kA1 ARG 40 HG3 -0.03 0.15 0.12 -0.04 1.67 1.87 1j5kA1 ARG 40 HD2 -0.06 -0.10 0.10 -0.04 3.22 3.12 1j5kA1 ARG 40 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.09 1j5kA1 HIS 41 H 0.06 0.32 -0.66 -0.55 8.41 7.59 1j5kA1 HIS 41 HA 0.01 0.14 0.77 -0.75 4.63 4.79 1j5kA1 HIS 41 HB2 0.01 0.04 0.13 -0.04 3.26 3.40 1j5kA1 HIS 41 HB3 0.01 -0.03 -0.01 -0.04 3.20 3.12 1j5kA1 HIS 41 HD2 0.00 -0.01 -0.43 -0.04 6.97 6.49 1j5kA1 HIS 41 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 1j5kA1 GLU 42 H 0.10 0.72 0.16 -0.55 8.60 9.04 1j5kA1 GLU 42 HA 0.05 0.03 0.46 -0.75 4.29 4.08 1j5kA1 GLU 42 HB2 0.06 0.14 0.19 -0.04 2.09 2.43 1j5kA1 GLU 42 HB3 0.04 0.00 0.03 -0.04 1.99 2.02 1j5kA1 GLU 42 HG2 0.03 -0.01 0.07 -0.04 2.34 2.38 1j5kA1 GLU 42 HG3 0.04 -0.03 0.06 -0.04 2.34 2.36 1j5kA1 SER 43 H 0.02 0.37 -0.19 -0.55 8.46 8.11 1j5kA1 SER 43 HA 0.02 0.12 0.71 -0.75 4.49 4.59 1j5kA1 SER 43 HB2 0.02 -0.02 -0.10 -0.04 3.95 3.82 1j5kA1 SER 43 HB3 0.01 0.26 0.10 -0.04 3.93 4.27 1j5kA1 GLY 44 H -0.02 0.07 -0.49 -0.55 8.43 7.45 1j5kA1 GLY 44 HA2 -0.05 0.22 0.40 -0.51 4.01 4.07 1j5kA1 GLY 44 HA3 -0.01 0.01 0.52 -0.51 4.01 4.02 1j5kA1 ALA 45 H -0.03 -0.01 -0.13 -0.55 8.40 7.68 1j5kA1 ALA 45 HA -0.02 0.07 0.66 -0.75 4.34 4.29 1j5kA1 ALA 45 HB3 -0.01 -0.01 -0.15 -0.04 1.41 1.20 1j5kA1 SER 46 H -0.02 0.19 0.20 -0.55 8.46 8.28 1j5kA1 SER 46 HA -0.04 0.19 0.90 -0.75 4.49 4.79 1j5kA1 SER 46 HB2 -0.02 0.02 0.19 -0.04 3.95 4.11 1j5kA1 SER 46 HB3 -0.02 -0.03 0.08 -0.04 3.93 3.92 1j5kA1 ILE 47 H -0.03 0.23 0.16 -0.55 8.25 8.06 1j5kA1 ILE 47 HA -0.01 0.27 0.99 -0.75 4.18 4.67 1j5kA1 ILE 47 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 1j5kA1 ILE 47 HG12 -0.01 0.05 -0.22 -0.04 1.49 1.26 1j5kA1 ILE 47 HG13 -0.02 -0.08 -0.76 -0.04 1.21 0.30 1j5kA1 ILE 47 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1j5kA1 ILE 47 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 1j5kA1 LYS 48 H -0.01 0.76 0.35 -0.55 8.42 8.96 1j5kA1 LYS 48 HA -0.01 0.17 0.97 -0.75 4.32 4.69 1j5kA1 LYS 48 HB2 -0.01 0.01 -0.08 -0.04 1.87 1.74 1j5kA1 LYS 48 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 1j5kA1 LYS 48 HG2 -0.01 -0.01 -0.28 -0.04 1.46 1.12 1j5kA1 LYS 48 HG3 -0.01 0.02 0.04 -0.04 1.46 1.48 1j5kA1 LYS 48 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1j5kA1 LYS 48 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.58 1j5kA1 LYS 48 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.86 1j5kA1 LYS 48 HE3 -0.01 -0.03 -0.14 -0.04 2.99 2.78 1j5kA1 ILE 49 H -0.01 0.20 0.14 -0.55 8.25 8.04 1j5kA1 ILE 49 HA -0.01 0.25 1.14 -0.75 4.18 4.80 1j5kA1 ILE 49 HB -0.01 -0.03 0.13 -0.04 1.89 1.94 1j5kA1 ILE 49 HG12 -0.01 0.02 -0.12 -0.04 1.49 1.33 1j5kA1 ILE 49 HG13 -0.01 -0.09 -0.33 -0.04 1.21 0.74 1j5kA1 ILE 49 HG23 -0.01 0.11 -0.03 -0.04 0.93 0.95 1j5kA1 ILE 49 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 1j5kA1 ASP 50 H -0.01 0.26 0.18 -0.55 8.40 8.29 1j5kA1 ASP 50 HA -0.01 0.01 0.39 -0.75 4.63 4.27 1j5kA1 ASP 50 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.78 1j5kA1 ASP 50 HB3 -0.01 0.13 -0.00 -0.04 2.70 2.78 1j5kA1 GLU 51 H -0.01 0.02 0.15 -0.55 8.60 8.22 1j5kA1 GLU 51 HA -0.01 0.08 0.39 -0.75 4.29 4.00 1j5kA1 GLU 51 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.11 1j5kA1 GLU 51 HB3 -0.00 0.05 0.09 -0.04 1.99 2.08 1j5kA1 GLU 51 HG2 -0.00 0.04 0.09 -0.04 2.34 2.43 1j5kA1 GLU 51 HG3 -0.00 -0.06 0.13 -0.04 2.34 2.37 1j5kA1 PRO 52 HA -0.01 -0.04 0.39 -0.51 4.44 4.27 1j5kA1 PRO 52 HB2 -0.01 0.02 -0.07 -0.04 2.28 2.19 1j5kA1 PRO 52 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.05 1j5kA1 PRO 52 HG2 -0.01 0.01 0.07 -0.04 2.03 2.07 1j5kA1 PRO 52 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1j5kA1 PRO 52 HD2 -0.01 0.04 0.23 -0.04 3.68 3.91 1j5kA1 PRO 52 HD3 -0.01 0.19 0.20 -0.04 3.65 3.99 1j5kA1 LEU 53 H -0.01 0.06 0.20 -0.55 8.37 8.07 1j5kA1 LEU 53 HA -0.01 0.12 0.70 -0.75 4.35 4.41 1j5kA1 LEU 53 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 1j5kA1 LEU 53 HB3 -0.01 0.00 0.03 -0.04 1.64 1.63 1j5kA1 LEU 53 HG -0.01 -0.10 0.15 -0.04 1.64 1.64 1j5kA1 LEU 53 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.90 1j5kA1 LEU 53 HD23 -0.01 0.06 -0.09 -0.04 0.89 0.81 1j5kA1 GLU 54 H -0.01 0.19 0.20 -0.55 8.60 8.44 1j5kA1 GLU 54 HA -0.01 0.16 0.88 -0.75 4.29 4.57 1j5kA1 GLU 54 HB2 -0.00 0.01 0.12 -0.04 2.09 2.17 1j5kA1 GLU 54 HB3 -0.00 -0.01 0.06 -0.04 1.99 1.99 1j5kA1 GLU 54 HG2 -0.01 0.01 -0.11 -0.04 2.34 2.20 1j5kA1 GLU 54 HG3 -0.01 0.08 -0.21 -0.04 2.34 2.16 1j5kA1 GLY 55 H -0.01 0.19 0.16 -0.55 8.43 8.22 1j5kA1 GLY 55 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 1j5kA1 GLY 55 HA3 -0.00 0.15 0.61 -0.51 4.01 4.25 1j5kA1 SER 56 H -0.01 0.14 -0.43 -0.55 8.46 7.62 1j5kA1 SER 56 HA -0.01 0.17 0.75 -0.75 4.49 4.65 1j5kA1 SER 56 HB2 -0.01 0.08 -0.31 -0.04 3.95 3.67 1j5kA1 SER 56 HB3 -0.01 0.02 -0.10 -0.04 3.93 3.79 1j5kA1 GLU 57 H -0.01 0.21 0.05 -0.55 8.60 8.31 1j5kA1 GLU 57 HA -0.02 0.22 0.85 -0.75 4.29 4.58 1j5kA1 GLU 57 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 1j5kA1 GLU 57 HB3 -0.02 -0.10 0.25 -0.04 1.99 2.09 1j5kA1 GLU 57 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.25 1j5kA1 GLU 57 HG3 -0.01 -0.01 -0.15 -0.04 2.34 2.13 1j5kA1 ASP 58 H -0.02 0.28 -0.48 -0.55 8.40 7.63 1j5kA1 ASP 58 HA -0.03 0.20 0.76 -0.75 4.63 4.80 1j5kA1 ASP 58 HB2 -0.01 -0.03 -0.09 -0.04 2.71 2.54 1j5kA1 ASP 58 HB3 -0.02 0.07 -0.15 -0.04 2.70 2.56 1j5kA1 ARG 59 H -0.03 0.51 0.24 -0.55 8.46 8.63 1j5kA1 ARG 59 HA -0.02 0.15 0.91 -0.75 4.34 4.63 1j5kA1 ARG 59 HB2 -0.03 0.00 0.05 -0.04 1.90 1.89 1j5kA1 ARG 59 HB3 -0.02 0.09 0.05 -0.04 1.80 1.87 1j5kA1 ARG 59 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.57 1j5kA1 ARG 59 HG3 -0.03 -0.07 -0.08 -0.04 1.67 1.46 1j5kA1 ARG 59 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.15 1j5kA1 ARG 59 HD3 -0.02 0.08 0.02 -0.04 3.22 3.26 1j5kA1 ILE 60 H -0.01 0.21 0.13 -0.55 8.25 8.03 1j5kA1 ILE 60 HA -0.01 0.18 0.91 -0.75 4.18 4.51 1j5kA1 ILE 60 HB -0.01 -0.06 0.16 -0.04 1.89 1.94 1j5kA1 ILE 60 HG12 -0.01 0.03 -0.13 -0.04 1.49 1.34 1j5kA1 ILE 60 HG13 -0.01 -0.07 -0.23 -0.04 1.21 0.86 1j5kA1 ILE 60 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 1j5kA1 ILE 60 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1j5kA1 ILE 61 H -0.01 0.81 0.41 -0.55 8.25 8.90 1j5kA1 ILE 61 HA -0.01 0.18 1.02 -0.75 4.18 4.62 1j5kA1 ILE 61 HB -0.01 0.05 0.13 -0.04 1.89 2.02 1j5kA1 ILE 61 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.31 1j5kA1 ILE 61 HG13 -0.02 -0.08 -0.31 -0.04 1.21 0.76 1j5kA1 ILE 61 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1j5kA1 ILE 61 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1j5kA1 THR 62 H -0.01 0.84 0.41 -0.55 8.28 8.98 1j5kA1 THR 62 HA -0.01 0.16 1.14 -0.75 4.39 4.93 1j5kA1 THR 62 HB -0.01 -0.02 0.20 -0.04 4.32 4.45 1j5kA1 THR 62 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1j5kA1 ILE 63 H -0.00 0.74 0.41 -0.55 8.25 8.85 1j5kA1 ILE 63 HA -0.01 0.29 1.04 -0.75 4.18 4.75 1j5kA1 ILE 63 HB -0.00 -0.06 0.06 -0.04 1.89 1.84 1j5kA1 ILE 63 HG12 -0.01 0.06 -0.21 -0.04 1.49 1.29 1j5kA1 ILE 63 HG13 -0.00 -0.02 -0.23 -0.04 1.21 0.91 1j5kA1 ILE 63 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 1j5kA1 ILE 63 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 1j5kA1 THR 64 H -0.01 0.49 0.19 -0.55 8.28 8.41 1j5kA1 THR 64 HA -0.00 0.20 0.91 -0.75 4.39 4.74 1j5kA1 THR 64 HB -0.01 -0.03 0.07 -0.04 4.32 4.30 1j5kA1 THR 64 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 1j5kA1 GLY 65 H -0.00 0.47 0.26 -0.55 8.43 8.61 1j5kA1 GLY 65 HA2 -0.01 0.08 0.40 -0.51 4.01 3.98 1j5kA1 GLY 65 HA3 -0.01 0.03 0.49 -0.51 4.01 4.01 1j5kA1 THR 66 H -0.00 0.16 0.20 -0.55 8.28 8.08 1j5kA1 THR 66 HA -0.00 0.48 0.66 -0.75 4.39 4.77 1j5kA1 THR 66 HB -0.00 -0.03 0.15 -0.04 4.32 4.40 1j5kA1 THR 66 HG23 -0.00 0.06 0.10 -0.04 1.22 1.34 1j5kA1 GLN 67 H -0.00 0.32 0.19 -0.55 8.47 8.44 1j5kA1 GLN 67 HA 0.00 0.08 0.34 -0.75 4.36 4.03 1j5kA1 GLN 67 HB2 0.00 0.06 0.14 -0.04 2.15 2.32 1j5kA1 GLN 67 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1j5kA1 GLN 67 HG2 0.00 -0.03 -0.09 -0.04 2.40 2.24 1j5kA1 GLN 67 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 1j5kA1 GLN 67 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 1j5kA1 GLN 67 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1j5kA1 ASP 68 H -0.00 0.09 -0.26 -0.55 8.40 7.68 1j5kA1 ASP 68 HA -0.00 0.07 0.37 -0.75 4.63 4.31 1j5kA1 ASP 68 HB2 -0.00 -0.06 0.09 -0.04 2.71 2.70 1j5kA1 ASP 68 HB3 -0.00 0.12 -0.05 -0.04 2.70 2.73 1j5kA1 GLN 69 H 0.00 0.06 -0.29 -0.55 8.47 7.69 1j5kA1 GLN 69 HA 0.00 0.15 0.33 -0.75 4.36 4.09 1j5kA1 GLN 69 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 1j5kA1 GLN 69 HB3 -0.01 -0.01 -0.13 -0.04 2.02 1.83 1j5kA1 GLN 69 HG2 -0.00 0.26 -0.05 -0.04 2.40 2.57 1j5kA1 GLN 69 HG3 -0.00 -0.18 0.08 -0.04 2.39 2.24 1j5kA1 GLN 69 HE21 -0.01 0.03 0.06 -0.04 6.97 7.01 1j5kA1 GLN 69 HE22 -0.01 0.03 0.14 -0.04 7.69 7.82 1j5kA1 ILE 70 H 0.00 0.55 -0.23 -0.55 8.25 8.02 1j5kA1 ILE 70 HA 0.01 0.02 0.33 -0.75 4.18 3.78 1j5kA1 ILE 70 HB 0.01 0.03 0.05 -0.04 1.89 1.94 1j5kA1 ILE 70 HG12 0.00 -0.05 -0.18 -0.04 1.49 1.21 1j5kA1 ILE 70 HG13 0.00 0.05 -0.24 -0.04 1.21 0.98 1j5kA1 ILE 70 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1j5kA1 ILE 70 HD13 0.00 0.05 -0.17 -0.04 0.88 0.73 1j5kA1 GLN 71 H 0.01 0.91 -0.11 -0.55 8.47 8.73 1j5kA1 GLN 71 HA 0.03 -0.03 0.36 -0.75 4.36 3.97 1j5kA1 GLN 71 HB2 0.01 -0.04 0.06 -0.04 2.15 2.13 1j5kA1 GLN 71 HB3 0.01 0.04 0.21 -0.04 2.02 2.24 1j5kA1 GLN 71 HG2 -0.01 0.02 -0.13 -0.04 2.40 2.24 1j5kA1 GLN 71 HG3 0.02 -0.04 -0.06 -0.04 2.39 2.27 1j5kA1 GLN 71 HE21 0.00 0.00 -0.03 -0.04 6.97 6.90 1j5kA1 GLN 71 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1j5kA1 ASN 72 H 0.02 0.89 0.03 -0.55 8.53 8.92 1j5kA1 ASN 72 HA 0.04 -0.02 0.38 -0.75 4.76 4.41 1j5kA1 ASN 72 HB2 0.01 0.17 0.17 -0.04 2.88 3.19 1j5kA1 ASN 72 HB3 0.03 -0.02 -0.05 -0.04 2.79 2.71 1j5kA1 ASN 72 HD21 0.01 0.08 0.02 -0.04 7.03 7.09 1j5kA1 ASN 72 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 1j5kA1 ALA 73 H 0.03 0.59 -0.37 -0.55 8.40 8.09 1j5kA1 ALA 73 HA 0.03 0.03 0.43 -0.75 4.34 4.08 1j5kA1 ALA 73 HB3 0.01 -0.03 0.02 -0.04 1.41 1.37 1j5kA1 GLN 74 H 0.04 0.97 0.05 -0.55 8.47 8.98 1j5kA1 GLN 74 HA 0.01 -0.04 0.37 -0.75 4.36 3.95 1j5kA1 GLN 74 HB2 0.05 0.11 0.13 -0.04 2.15 2.39 1j5kA1 GLN 74 HB3 0.03 -0.07 -0.01 -0.04 2.02 1.92 1j5kA1 GLN 74 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 1j5kA1 GLN 74 HG3 0.02 0.18 0.03 -0.04 2.39 2.58 1j5kA1 GLN 74 HE21 0.01 -0.03 -0.12 -0.04 6.97 6.79 1j5kA1 GLN 74 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.57 1j5kA1 TYR 75 H 0.15 0.56 -0.24 -0.55 8.29 8.22 1j5kA1 TYR 75 HA 0.00 -0.02 0.38 -0.75 4.56 4.16 1j5kA1 TYR 75 HB2 0.00 0.02 0.09 -0.04 3.06 3.13 1j5kA1 TYR 75 HB3 0.00 0.12 0.07 -0.04 2.98 3.13 1j5kA1 TYR 75 HD2 0.00 0.02 -0.11 -0.04 7.15 7.02 1j5kA1 TYR 75 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 1j5kA1 LEU 76 H 0.12 0.39 -0.36 -0.55 8.37 7.98 1j5kA1 LEU 76 HA 0.00 -0.00 0.44 -0.75 4.35 4.04 1j5kA1 LEU 76 HB2 0.04 0.14 0.16 -0.04 1.64 1.94 1j5kA1 LEU 76 HB3 0.03 -0.06 0.03 -0.04 1.64 1.60 1j5kA1 LEU 76 HG 0.14 0.14 0.12 -0.04 1.64 2.00 1j5kA1 LEU 76 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.90 1j5kA1 LEU 76 HD23 0.10 -0.03 0.00 -0.04 0.89 0.92 1j5kA1 LEU 77 H -0.01 0.50 -0.17 -0.55 8.37 8.15 1j5kA1 LEU 77 HA -0.02 0.02 0.38 -0.75 4.35 3.97 1j5kA1 LEU 77 HB2 -0.02 0.08 0.15 -0.04 1.64 1.80 1j5kA1 LEU 77 HB3 -0.02 -0.07 -0.05 -0.04 1.64 1.45 1j5kA1 LEU 77 HG -0.00 0.30 -0.01 -0.04 1.64 1.89 1j5kA1 LEU 77 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 1j5kA1 LEU 77 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1j5kA1 GLN 78 H -0.08 0.53 -0.07 -0.55 8.47 8.31 1j5kA1 GLN 78 HA -0.07 -0.02 0.37 -0.75 4.36 3.90 1j5kA1 GLN 78 HB2 -0.08 -0.01 0.09 -0.04 2.15 2.11 1j5kA1 GLN 78 HB3 -0.21 0.09 0.07 -0.04 2.02 1.93 1j5kA1 GLN 78 HG2 -0.11 0.02 -0.19 -0.04 2.40 2.08 1j5kA1 GLN 78 HG3 -0.06 -0.04 0.03 -0.04 2.39 2.28 1j5kA1 GLN 78 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1j5kA1 GLN 78 HE22 -0.04 0.00 -0.05 -0.04 7.69 7.57 1j5kA1 ASN 79 H -0.25 0.49 -0.30 -0.55 8.53 7.93 1j5kA1 ASN 79 HA -0.17 -0.01 0.35 -0.75 4.76 4.18 1j5kA1 ASN 79 HB2 -0.37 0.21 0.16 -0.04 2.88 2.84 1j5kA1 ASN 79 HB3 -0.09 0.06 0.07 -0.04 2.79 2.79 1j5kA1 ASN 79 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 1j5kA1 ASN 79 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 1j5kA1 SER 80 H -0.06 0.52 -0.28 -0.55 8.46 8.09 1j5kA1 SER 80 HA -0.00 -0.01 0.42 -0.75 4.49 4.14 1j5kA1 SER 80 HB2 -0.02 0.22 0.21 -0.04 3.95 4.32 1j5kA1 SER 80 HB3 -0.00 -0.04 -0.07 -0.04 3.93 3.77 1j5kA1 VAL 81 H -0.03 0.43 -0.19 -0.55 8.24 7.90 1j5kA1 VAL 81 HA 0.02 -0.09 0.30 -0.75 4.13 3.62 1j5kA1 VAL 81 HB -0.03 0.27 0.10 -0.04 2.12 2.43 1j5kA1 VAL 81 HG13 0.01 -0.03 0.00 -0.04 0.97 0.91 1j5kA1 VAL 81 HG23 -0.03 -0.03 0.02 -0.04 0.95 0.87 1j5kA1 LYS 82 H -0.01 0.39 -1.12 -0.55 8.42 7.13 1j5kA1 LYS 82 HA 0.01 -0.01 0.47 -0.75 4.32 4.03 1j5kA1 LYS 82 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.92 1j5kA1 LYS 82 HB3 -0.01 0.09 0.15 -0.04 1.79 1.97 1j5kA1 LYS 82 HG2 -0.00 0.00 -0.12 -0.04 1.46 1.30 1j5kA1 LYS 82 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.41 1j5kA1 LYS 82 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.59 1j5kA1 LYS 82 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1j5kA1 LYS 82 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1j5kA1 LYS 82 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1j5kA1 GLN 83 H 0.02 0.41 0.07 -0.55 8.47 8.42 1j5kA1 GLN 83 HA 0.00 0.09 0.48 -0.75 4.36 4.18 1j5kA1 GLN 83 HB2 0.04 0.04 0.14 -0.04 2.15 2.33 1j5kA1 GLN 83 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 1j5kA1 GLN 83 HG2 0.01 -0.01 0.01 -0.04 2.40 2.36 1j5kA1 GLN 83 HG3 0.01 0.08 0.12 -0.04 2.39 2.57 1j5kA1 GLN 83 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1j5kA1 GLN 83 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.62 1j5kA1 TYR 84 H 0.13 0.25 -0.17 -0.55 8.29 7.95 1j5kA1 TYR 84 HA -0.01 -0.00 0.37 -0.75 4.56 4.16 1j5kA1 TYR 84 HB2 -0.01 -0.06 0.07 -0.04 3.06 3.02 1j5kA1 TYR 84 HB3 -0.01 0.05 0.01 -0.04 2.98 2.99 1j5kA1 TYR 84 HD2 -0.01 -0.01 -0.13 -0.04 7.15 6.97 1j5kA1 TYR 84 HE2 -0.00 -0.06 -0.02 -0.04 6.85 6.73 1j5kA1 SER 85 H 0.11 0.22 -0.51 -0.55 8.46 7.73 1j5kA1 SER 85 HA -0.02 -0.00 0.22 -0.75 4.49 3.94 1j5kA1 SER 85 HB2 0.02 0.13 0.08 -0.04 3.95 4.14 1j5kA1 SER 85 HB3 0.03 -0.09 0.06 -0.04 3.93 3.89