============================================================================= 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. PHE 14 1.000 -10.880 39.299 41.081 -99.200 -91.000 HIS 16 0.900 -7.199 38.500 45.134 -99.200 -91.000 TYR 26 0.840 -20.699 41.843 47.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf6B1 ALA 1 HA 0.00 -0.07 0.19 -0.75 4.34 3.70 1xf6B1 ALA 1 HB3 0.00 0.00 -0.08 -0.04 1.41 1.30 1xf6B1 MET 2 H 0.00 0.10 0.08 -0.55 8.47 8.10 1xf6B1 MET 2 HA 0.00 0.03 0.68 -0.75 4.52 4.48 1xf6B1 MET 2 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 1xf6B1 MET 2 HB3 0.00 0.03 0.19 -0.04 2.03 2.21 1xf6B1 MET 2 HG2 0.00 0.01 0.08 -0.04 2.63 2.68 1xf6B1 MET 2 HG3 -0.00 0.06 0.04 -0.04 2.56 2.62 1xf6B1 MET 2 HE3 0.00 0.04 -0.01 -0.04 2.10 2.08 1xf6B1 ASP 3 H 0.00 0.12 0.21 -0.55 8.40 8.18 1xf6B1 ASP 3 HA 0.00 0.26 0.42 -0.75 4.63 4.56 1xf6B1 ASP 3 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 1xf6B1 ASP 3 HB3 0.00 0.21 0.04 -0.04 2.70 2.91 1xf6B1 LYS 4 H 0.00 0.06 -0.20 -0.55 8.42 7.73 1xf6B1 LYS 4 HA 0.00 0.00 0.27 -0.75 4.32 3.84 1xf6B1 LYS 4 HB2 0.00 0.00 0.10 -0.04 1.87 1.93 1xf6B1 LYS 4 HB3 0.00 0.00 0.16 -0.04 1.79 1.91 1xf6B1 LYS 4 HG2 0.00 0.00 -0.06 -0.04 1.46 1.36 1xf6B1 LYS 4 HG3 0.00 0.05 -0.40 -0.04 1.46 1.06 1xf6B1 LYS 4 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 1xf6B1 LYS 4 HD3 0.00 0.00 -0.06 -0.04 1.68 1.57 1xf6B1 LYS 4 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 1xf6B1 LYS 4 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1xf6B1 SER 5 H 0.00 0.03 -0.41 -0.55 8.46 7.53 1xf6B1 SER 5 HA 0.00 0.21 0.35 -0.75 4.49 4.30 1xf6B1 SER 5 HB2 0.00 0.05 0.06 -0.04 3.95 4.03 1xf6B1 SER 5 HB3 0.00 0.11 0.01 -0.04 3.93 4.01 1xf6B1 ALA 6 H 0.00 -0.03 -0.36 -0.55 8.40 7.46 1xf6B1 ALA 6 HA 0.00 0.01 0.25 -0.75 4.34 3.85 1xf6B1 ALA 6 HB3 0.00 0.08 0.12 -0.04 1.41 1.57 1xf6B1 LYS 7 H 0.00 -0.09 -0.44 -0.55 8.42 7.34 1xf6B1 LYS 7 HA 0.00 0.29 0.71 -0.75 4.32 4.56 1xf6B1 LYS 7 HB2 0.00 -0.07 -0.06 -0.04 1.87 1.70 1xf6B1 LYS 7 HB3 0.00 -0.01 -0.15 -0.04 1.79 1.59 1xf6B1 LYS 7 HG2 0.00 -0.03 -0.34 -0.04 1.46 1.05 1xf6B1 LYS 7 HG3 0.00 0.10 -0.20 -0.04 1.46 1.32 1xf6B1 LYS 7 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 1xf6B1 LYS 7 HD3 0.00 -0.00 -0.16 -0.04 1.68 1.48 1xf6B1 LYS 7 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 1xf6B1 LYS 7 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 1xf6B1 ALA 8 H 0.00 0.56 0.36 -0.55 8.40 8.77 1xf6B1 ALA 8 HA 0.00 0.12 0.58 -0.75 4.34 4.29 1xf6B1 ALA 8 HB3 -0.00 0.03 -0.06 -0.04 1.41 1.33 1xf6B1 PRO 9 HA 0.00 0.12 0.54 -0.51 4.44 4.60 1xf6B1 PRO 9 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 1xf6B1 PRO 9 HB3 0.00 0.01 0.01 -0.04 2.02 2.01 1xf6B1 PRO 9 HG2 -0.00 0.04 0.15 -0.04 2.03 2.18 1xf6B1 PRO 9 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1xf6B1 PRO 9 HD2 -0.00 0.12 0.22 -0.04 3.68 3.97 1xf6B1 PRO 9 HD3 0.00 0.12 0.12 -0.04 3.65 3.85 1xf6B1 VAL 10 H 0.00 0.74 0.43 -0.55 8.24 8.86 1xf6B1 VAL 10 HA -0.01 0.09 0.76 -0.75 4.13 4.22 1xf6B1 VAL 10 HB 0.01 0.01 0.18 -0.04 2.12 2.28 1xf6B1 VAL 10 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1xf6B1 VAL 10 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 1xf6B1 ILE 11 H -0.02 0.22 0.18 -0.55 8.25 8.09 1xf6B1 ILE 11 HA -0.00 0.33 0.96 -0.75 4.18 4.71 1xf6B1 ILE 11 HB -0.02 -0.02 0.13 -0.04 1.89 1.94 1xf6B1 ILE 11 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.38 1xf6B1 ILE 11 HG13 -0.01 -0.03 -0.28 -0.04 1.21 0.86 1xf6B1 ILE 11 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1xf6B1 ILE 11 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 1xf6B1 THR 12 H -0.01 0.64 0.27 -0.55 8.28 8.63 1xf6B1 THR 12 HA -0.17 0.16 0.85 -0.75 4.39 4.48 1xf6B1 THR 12 HB -0.06 -0.07 0.08 -0.04 4.32 4.24 1xf6B1 THR 12 HG23 -0.70 0.01 -0.10 -0.04 1.22 0.39 1xf6B1 ILE 13 H -0.20 0.23 0.08 -0.55 8.25 7.81 1xf6B1 ILE 13 HA -0.05 0.12 0.85 -0.75 4.18 4.35 1xf6B1 ILE 13 HB -0.09 0.02 0.21 -0.04 1.89 1.98 1xf6B1 ILE 13 HG12 -0.06 -0.01 -0.09 -0.04 1.49 1.29 1xf6B1 ILE 13 HG13 -0.04 0.03 -0.00 -0.04 1.21 1.16 1xf6B1 ILE 13 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 1xf6B1 ILE 13 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.74 1xf6B1 PHE 14 H 0.11 0.69 0.30 -0.55 8.34 8.89 1xf6B1 PHE 14 HA -0.28 0.18 0.75 -0.75 4.62 4.52 1xf6B1 PHE 14 HB2 -0.19 -0.03 0.23 -0.04 3.15 3.11 1xf6B1 PHE 14 HB3 -0.55 0.02 0.03 -0.04 3.06 2.52 1xf6B1 PHE 14 HD2 -0.34 0.04 -0.09 -0.04 7.28 6.85 1xf6B1 PHE 14 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 1xf6B1 PHE 14 HZ -0.02 0.01 -0.07 -0.04 7.32 7.21 1xf6B1 ASP 15 H 0.02 0.33 -0.04 -0.55 8.40 8.16 1xf6B1 ASP 15 HA 0.05 0.05 0.91 -0.75 4.63 4.88 1xf6B1 ASP 15 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1xf6B1 ASP 15 HB3 0.05 0.06 0.20 -0.04 2.70 2.97 1xf6B1 HIS 16 H 0.14 0.50 0.16 -0.55 8.41 8.66 1xf6B1 HIS 16 HA 0.05 0.20 0.80 -0.75 4.63 4.92 1xf6B1 HIS 16 HB2 0.06 0.09 0.08 -0.04 3.26 3.45 1xf6B1 HIS 16 HB3 0.04 -0.04 0.18 -0.04 3.20 3.34 1xf6B1 HIS 16 HD2 0.08 0.26 -0.39 -0.04 6.97 6.87 1xf6B1 HIS 16 HE1 0.25 -0.00 -0.04 -0.04 7.75 7.91 1xf6B1 ARG 17 H 0.09 0.05 -0.26 -0.55 8.46 7.79 1xf6B1 ARG 17 HA 0.04 -0.03 0.53 -0.75 4.34 4.14 1xf6B1 ARG 17 HB2 0.04 0.04 0.06 -0.04 1.90 2.00 1xf6B1 ARG 17 HB3 0.02 0.02 -0.01 -0.04 1.80 1.80 1xf6B1 ARG 17 HG2 0.02 -0.05 0.05 -0.04 1.67 1.66 1xf6B1 ARG 17 HG3 0.04 -0.02 -0.02 -0.04 1.67 1.62 1xf6B1 ARG 17 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1xf6B1 ARG 17 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 1xf6B1 GLY 18 H 0.02 0.10 0.20 -0.55 8.43 8.21 1xf6B1 GLY 18 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1xf6B1 GLY 18 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 1xf6B1 CYS 19 H 0.03 0.45 -0.23 -0.55 8.50 8.19 1xf6B1 CYS 19 HA -0.03 -0.00 0.46 -0.75 4.58 4.25 1xf6B1 CYS 19 HB2 -0.06 -0.01 0.03 -0.04 2.97 2.89 1xf6B1 CYS 19 HB3 0.05 0.16 0.19 -0.04 2.97 3.33 1xf6B1 SER 20 H -0.01 0.11 0.18 -0.55 8.46 8.19 1xf6B1 SER 20 HA 0.00 0.13 0.40 -0.75 4.49 4.27 1xf6B1 SER 20 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.01 1xf6B1 SER 20 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 1xf6B1 ARG 21 H 0.00 0.01 -0.27 -0.55 8.46 7.65 1xf6B1 ARG 21 HA 0.01 0.04 0.57 -0.75 4.34 4.20 1xf6B1 ARG 21 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 1xf6B1 ARG 21 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 1xf6B1 ARG 21 HG2 0.01 0.01 0.01 -0.04 1.67 1.65 1xf6B1 ARG 21 HG3 0.02 -0.04 -0.03 -0.04 1.67 1.58 1xf6B1 ARG 21 HD2 0.03 -0.08 -0.22 -0.04 3.22 2.92 1xf6B1 ARG 21 HD3 0.01 0.30 -0.41 -0.04 3.22 3.08 1xf6B1 ALA 22 H 0.01 0.08 0.14 -0.55 8.40 8.09 1xf6B1 ALA 22 HA 0.01 0.12 0.28 -0.75 4.34 4.00 1xf6B1 ALA 22 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1xf6B1 PRO 23 HA -0.02 -0.06 0.55 -0.51 4.44 4.40 1xf6B1 PRO 23 HB2 0.03 0.05 0.02 -0.04 2.28 2.33 1xf6B1 PRO 23 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 1xf6B1 PRO 23 HG2 0.03 0.13 0.17 -0.04 2.03 2.32 1xf6B1 PRO 23 HG3 0.02 -0.02 0.15 -0.04 2.03 2.14 1xf6B1 PRO 23 HD2 0.02 0.05 0.22 -0.04 3.68 3.92 1xf6B1 PRO 23 HD3 0.02 0.24 0.22 -0.04 3.65 4.09 1xf6B1 LYS 24 H -0.02 -0.23 0.23 -0.55 8.42 7.85 1xf6B1 LYS 24 HA -0.01 0.18 0.41 -0.75 4.32 4.14 1xf6B1 LYS 24 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.88 1xf6B1 LYS 24 HB3 -0.01 0.16 -0.19 -0.04 1.79 1.71 1xf6B1 LYS 24 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.32 1xf6B1 LYS 24 HG3 -0.02 -0.01 -0.23 -0.04 1.46 1.15 1xf6B1 LYS 24 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 1xf6B1 LYS 24 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.59 1xf6B1 LYS 24 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1xf6B1 LYS 24 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1xf6B1 GLU 25 H -0.03 -0.10 0.19 -0.55 8.60 8.11 1xf6B1 GLU 25 HA -0.02 0.13 0.35 -0.75 4.29 4.00 1xf6B1 GLU 25 HB2 -0.07 -0.07 0.13 -0.04 2.09 2.04 1xf6B1 GLU 25 HB3 -0.03 0.03 0.00 -0.04 1.99 1.96 1xf6B1 GLU 25 HG2 -0.07 0.02 0.01 -0.04 2.34 2.26 1xf6B1 GLU 25 HG3 -0.04 0.06 0.00 -0.04 2.34 2.32 1xf6B1 TYR 26 H 0.10 -0.01 -0.03 -0.55 8.29 7.80 1xf6B1 TYR 26 HA -0.03 0.06 0.75 -0.75 4.56 4.59 1xf6B1 TYR 26 HB2 -0.04 -0.01 0.09 -0.04 3.06 3.06 1xf6B1 TYR 26 HB3 -0.04 0.01 0.09 -0.04 2.98 3.00 1xf6B1 TYR 26 HD2 -0.01 0.03 -0.04 -0.04 7.15 7.09 1xf6B1 TYR 26 HE2 -0.01 0.09 -0.14 -0.04 6.85 6.75 1xf6B1 THR 27 H -0.39 0.07 0.18 -0.55 8.28 7.59 1xf6B1 THR 27 HA -0.26 0.24 0.77 -0.75 4.39 4.38 1xf6B1 THR 27 HB -0.13 -0.01 0.15 -0.04 4.32 4.28 1xf6B1 THR 27 HG23 -0.08 0.06 -0.15 -0.04 1.22 1.00 1xf6B1 GLY 28 H -1.70 -0.05 -0.04 -0.55 8.43 6.10 1xf6B1 GLY 28 HA2 -0.24 0.12 0.56 -0.51 4.01 3.94 1xf6B1 GLY 28 HA3 -0.36 -0.01 0.35 -0.51 4.01 3.47 1xf6B1 ALA 29 H 0.02 0.05 0.12 -0.55 8.40 8.05 1xf6B1 ALA 29 HA 0.00 0.07 0.38 -0.75 4.34 4.04 1xf6B1 ALA 29 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 1xf6B1 LYS 30 H 0.04 0.11 0.16 -0.55 8.42 8.18 1xf6B1 LYS 30 HA 0.13 0.13 0.61 -0.75 4.32 4.44 1xf6B1 LYS 30 HB2 0.03 0.03 0.07 -0.04 1.87 1.97 1xf6B1 LYS 30 HB3 0.05 -0.20 0.08 -0.04 1.79 1.67 1xf6B1 LYS 30 HG2 0.08 0.08 -0.00 -0.04 1.46 1.57 1xf6B1 LYS 30 HG3 0.03 0.06 0.04 -0.04 1.46 1.55 1xf6B1 LYS 30 HD2 0.02 0.08 0.01 -0.04 1.69 1.75 1xf6B1 LYS 30 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1xf6B1 LYS 30 HE2 0.03 -0.15 0.04 -0.04 2.99 2.87 1xf6B1 LYS 30 HE3 0.04 0.07 0.03 -0.04 2.99 3.09 1xf6B1 ALA 31 H 0.05 0.08 0.13 -0.55 8.40 8.12 1xf6B1 ALA 31 HA 0.02 0.24 0.69 -0.75 4.34 4.54 1xf6B1 ALA 31 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 1xf6B1 GLY 32 H 0.02 0.02 0.03 -0.55 8.43 7.95 1xf6B1 GLY 32 HA2 0.02 0.04 0.30 -0.51 4.01 3.85 1xf6B1 GLY 32 HA3 0.01 0.19 0.55 -0.51 4.01 4.25 1xf6B1 GLY 33 H 0.01 0.05 0.05 -0.55 8.43 8.00 1xf6B1 GLY 33 HA2 0.01 0.19 0.35 -0.51 4.01 4.05 1xf6B1 GLY 33 HA3 0.01 0.10 0.35 -0.51 4.01 3.96 1xf6B1 LYS 34 H 0.01 0.25 0.13 -0.55 8.42 8.25 1xf6B1 LYS 34 HA 0.01 0.11 0.29 -0.75 4.32 3.98 1xf6B1 LYS 34 HB2 0.01 0.00 0.11 -0.04 1.87 1.94 1xf6B1 LYS 34 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 1xf6B1 LYS 34 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 1xf6B1 LYS 34 HG3 0.01 0.07 0.05 -0.04 1.46 1.55 1xf6B1 LYS 34 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1xf6B1 LYS 34 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1xf6B1 LYS 34 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1xf6B1 LYS 34 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1xf6B1 ASP 35 H -0.00 0.13 -0.33 -0.55 8.40 7.65 1xf6B1 ASP 35 HA -0.02 0.11 0.50 -0.75 4.63 4.46 1xf6B1 ASP 35 HB2 -0.01 -0.04 -0.01 -0.04 2.71 2.60 1xf6B1 ASP 35 HB3 -0.05 0.10 0.05 -0.04 2.70 2.76 1xf6B1 ASP 36 H 0.00 0.46 -0.21 -0.55 8.40 8.11 1xf6B1 ASP 36 HA 0.01 0.18 0.69 -0.75 4.63 4.76 1xf6B1 ASP 36 HB2 0.02 0.13 0.12 -0.04 2.71 2.94 1xf6B1 ASP 36 HB3 0.04 0.10 0.15 -0.04 2.70 2.94 1xf6B1 GLU 37 H 0.01 0.41 -0.35 -0.55 8.60 8.12 1xf6B1 GLU 37 HA 0.02 0.00 0.84 -0.75 4.29 4.40 1xf6B1 GLU 37 HB2 0.03 0.00 0.07 -0.04 2.09 2.15 1xf6B1 GLU 37 HB3 0.05 0.00 -0.01 -0.04 1.99 1.99 1xf6B1 GLU 37 HG2 0.03 0.15 -0.05 -0.04 2.34 2.43 1xf6B1 GLU 37 HG3 0.02 0.00 -0.20 -0.04 2.34 2.12 1xf6B1 MET 38 H -0.02 0.44 -0.18 -0.55 8.47 8.17 1xf6B1 MET 38 HA 0.01 0.31 1.03 -0.75 4.52 5.12 1xf6B1 MET 38 HB2 -0.02 0.00 0.05 -0.04 2.15 2.14 1xf6B1 MET 38 HB3 -0.00 -0.00 0.07 -0.04 2.03 2.05 1xf6B1 MET 38 HG2 0.04 -0.08 -0.06 -0.04 2.63 2.48 1xf6B1 MET 38 HG3 0.01 0.07 -0.26 -0.04 2.56 2.34 1xf6B1 MET 38 HE3 -0.00 -0.00 -0.21 -0.04 2.10 1.84 1xf6B1 MET 39 H 0.01 0.50 0.27 -0.55 8.47 8.71 1xf6B1 MET 39 HA -0.10 0.00 0.78 -0.75 4.52 4.44 1xf6B1 MET 39 HB2 -0.09 0.03 -0.48 -0.04 2.15 1.57 1xf6B1 MET 39 HB3 -0.04 0.00 -0.07 -0.04 2.03 1.87 1xf6B1 MET 39 HG2 -0.05 0.10 -0.04 -0.04 2.63 2.60 1xf6B1 MET 39 HG3 -0.14 0.04 0.04 -0.04 2.56 2.45 1xf6B1 MET 39 HE3 -0.04 0.02 -0.21 -0.04 2.10 1.83 1xf6B1 VAL 40 H -0.04 0.24 0.18 -0.55 8.24 8.07 1xf6B1 VAL 40 HA 0.04 0.18 0.96 -0.75 4.13 4.55 1xf6B1 VAL 40 HB -0.01 -0.00 0.12 -0.04 2.12 2.19 1xf6B1 VAL 40 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 1xf6B1 VAL 40 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 1xf6B1 LYS 41 H 0.10 0.70 0.33 -0.55 8.42 8.99 1xf6B1 LYS 41 HA 0.07 0.14 0.91 -0.75 4.32 4.69 1xf6B1 LYS 41 HB2 0.24 -0.03 0.01 -0.04 1.87 2.05 1xf6B1 LYS 41 HB3 0.21 -0.03 0.16 -0.04 1.79 2.09 1xf6B1 LYS 41 HG2 0.08 0.05 -0.24 -0.04 1.46 1.31 1xf6B1 LYS 41 HG3 0.08 0.02 0.02 -0.04 1.46 1.55 1xf6B1 LYS 41 HD2 0.19 -0.02 -0.05 -0.04 1.69 1.77 1xf6B1 LYS 41 HD3 0.24 -0.03 -0.08 -0.04 1.68 1.76 1xf6B1 LYS 41 HE2 0.07 0.02 -0.13 -0.04 2.99 2.91 1xf6B1 LYS 41 HE3 0.06 0.02 -0.05 -0.04 2.99 2.97 1xf6B1 ALA 42 H 0.04 0.27 0.21 -0.55 8.40 8.37 1xf6B1 ALA 42 HA 0.02 0.40 0.83 -0.75 4.34 4.84 1xf6B1 ALA 42 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1xf6B1 GLN 43 H 0.01 0.42 0.23 -0.55 8.47 8.60 1xf6B1 GLN 43 HA 0.02 0.08 0.74 -0.75 4.36 4.44 1xf6B1 GLN 43 HB2 0.03 0.03 -0.29 -0.04 2.15 1.87 1xf6B1 GLN 43 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 1xf6B1 GLN 43 HG2 0.01 0.15 -0.20 -0.04 2.40 2.32 1xf6B1 GLN 43 HG3 0.02 -0.01 0.08 -0.04 2.39 2.44 1xf6B1 GLN 43 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1xf6B1 GLN 43 HE22 0.02 0.02 0.01 -0.04 7.69 7.69 1xf6B1 SER 44 H 0.01 0.16 0.14 -0.55 8.46 8.22 1xf6B1 SER 44 HA 0.01 0.14 0.63 -0.75 4.49 4.52 1xf6B1 SER 44 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 1xf6B1 SER 44 HB3 0.01 0.00 0.17 -0.04 3.93 4.07 1xf6B1 VAL 45 H 0.00 0.51 0.34 -0.55 8.24 8.55 1xf6B1 VAL 45 HA 0.01 0.15 0.91 -0.75 4.13 4.44 1xf6B1 VAL 45 HB 0.00 0.00 0.01 -0.04 2.12 2.10 1xf6B1 VAL 45 HG13 0.01 0.05 -0.11 -0.04 0.97 0.87 1xf6B1 VAL 45 HG23 0.01 0.03 -0.30 -0.04 0.95 0.65 1xf6B1 LYS 46 H 0.00 0.14 0.11 -0.55 8.42 8.12 1xf6B1 LYS 46 HA 0.00 0.10 0.49 -0.75 4.32 4.15 1xf6B1 LYS 46 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 1xf6B1 LYS 46 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 1xf6B1 LYS 46 HG2 0.00 0.07 -0.29 -0.04 1.46 1.21 1xf6B1 LYS 46 HG3 0.00 0.15 -0.00 -0.04 1.46 1.57 1xf6B1 LYS 46 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1xf6B1 LYS 46 HD3 0.00 -0.07 -0.05 -0.04 1.68 1.53 1xf6B1 LYS 46 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 1xf6B1 LYS 46 HE3 0.00 0.08 -0.01 -0.04 2.99 3.02 1xf6B1 ILE 47 H 0.00 0.72 0.35 -0.55 8.25 8.78 1xf6B1 ILE 47 HA 0.00 0.01 0.62 -0.75 4.18 4.06 1xf6B1 ILE 47 HB -0.00 0.04 0.18 -0.04 1.89 2.07 1xf6B1 ILE 47 HG12 0.00 0.11 0.11 -0.04 1.49 1.67 1xf6B1 ILE 47 HG13 -0.00 -0.05 -0.04 -0.04 1.21 1.08 1xf6B1 ILE 47 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.74 1xf6B1 ILE 47 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.68 1xf6B1 GLU 48 H 0.00 0.23 0.22 -0.55 8.60 8.50 1xf6B1 GLU 48 HA 0.00 0.16 0.86 -0.75 4.29 4.55 1xf6B1 GLU 48 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 1xf6B1 GLU 48 HB3 0.00 -0.03 -0.06 -0.04 1.99 1.86 1xf6B1 GLU 48 HG2 0.00 0.13 -0.33 -0.04 2.34 2.10 1xf6B1 GLU 48 HG3 0.00 0.13 -0.29 -0.04 2.34 2.14 1xf6B1 VAL 49 H 0.00 0.29 0.16 -0.55 8.24 8.13 1xf6B1 VAL 49 HA 0.00 0.14 0.91 -0.75 4.13 4.43 1xf6B1 VAL 49 HB -0.00 0.02 0.06 -0.04 2.12 2.16 1xf6B1 VAL 49 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.87 1xf6B1 VAL 49 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.72 1xf6B1 SER 50 H 0.00 0.13 0.15 -0.55 8.46 8.19 1xf6B1 SER 50 HA 0.00 0.22 0.52 -0.75 4.49 4.48 1xf6B1 SER 50 HB2 0.00 -0.03 0.15 -0.04 3.95 4.02 1xf6B1 SER 50 HB3 0.00 0.17 0.10 -0.04 3.93 4.16 1xf6B1 THR 51 H 0.00 0.21 0.20 -0.55 8.28 8.15 1xf6B1 THR 51 HA 0.00 0.15 0.45 -0.75 4.39 4.23 1xf6B1 THR 51 HB 0.00 0.00 0.10 -0.04 4.32 4.38 1xf6B1 THR 51 HG23 0.00 0.02 0.09 -0.04 1.22 1.29 1xf6B1 GLY 52 H 0.00 0.12 -0.09 -0.55 8.43 7.92 1xf6B1 GLY 52 HA2 0.00 0.14 0.38 -0.51 4.01 4.02 1xf6B1 GLY 52 HA3 0.00 0.11 0.28 -0.51 4.01 3.89 1xf6B1 THR 53 H 0.00 0.02 -0.25 -0.55 8.28 7.50 1xf6B1 THR 53 HA -0.00 0.11 0.50 -0.75 4.39 4.24 1xf6B1 THR 53 HB -0.00 0.04 0.11 -0.04 4.32 4.43 1xf6B1 THR 53 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.13 1xf6B1 ALA 54 H -0.00 0.48 -0.13 -0.55 8.40 8.19 1xf6B1 ALA 54 HA -0.00 0.04 0.45 -0.75 4.34 4.08 1xf6B1 ALA 54 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1xf6B1 GLU 55 H -0.00 0.58 -0.14 -0.55 8.60 8.49 1xf6B1 GLU 55 HA -0.00 0.03 0.53 -0.75 4.29 4.10 1xf6B1 GLU 55 HB2 0.00 0.05 0.15 -0.04 2.09 2.26 1xf6B1 GLU 55 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 1xf6B1 GLU 55 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1xf6B1 GLU 55 HG3 0.00 0.10 0.07 -0.04 2.34 2.47 1xf6B1 GLY 56 H -0.00 0.48 -0.16 -0.55 8.43 8.20 1xf6B1 GLY 56 HA2 -0.00 0.03 0.50 -0.51 4.01 4.02 1xf6B1 GLY 56 HA3 -0.00 0.06 0.35 -0.51 4.01 3.90 1xf6B1 VAL 57 H -0.00 0.54 -0.08 -0.55 8.24 8.15 1xf6B1 VAL 57 HA -0.00 0.03 0.49 -0.75 4.13 3.90 1xf6B1 VAL 57 HB -0.00 0.07 0.13 -0.04 2.12 2.28 1xf6B1 VAL 57 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1xf6B1 VAL 57 HG23 -0.00 0.03 0.03 -0.04 0.95 0.96 1xf6B1 LEU 58 H -0.00 0.53 -0.12 -0.55 8.37 8.23 1xf6B1 LEU 58 HA -0.00 0.00 0.51 -0.75 4.35 4.11 1xf6B1 LEU 58 HB2 -0.00 0.01 0.14 -0.04 1.64 1.75 1xf6B1 LEU 58 HB3 -0.00 0.12 0.21 -0.04 1.64 1.93 1xf6B1 LEU 58 HG -0.00 0.01 -0.21 -0.04 1.64 1.40 1xf6B1 LEU 58 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 1xf6B1 LEU 58 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1xf6B1 ALA 59 H -0.00 0.57 -0.14 -0.55 8.40 8.27 1xf6B1 ALA 59 HA -0.00 0.01 0.44 -0.75 4.34 4.04 1xf6B1 ALA 59 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1xf6B1 THR 60 H -0.00 0.56 -0.09 -0.55 8.28 8.20 1xf6B1 THR 60 HA -0.00 0.02 0.53 -0.75 4.39 4.18 1xf6B1 THR 60 HB -0.00 0.08 0.19 -0.04 4.32 4.55 1xf6B1 THR 60 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 1xf6B1 SER 61 H -0.00 0.61 -0.16 -0.55 8.46 8.36 1xf6B1 SER 61 HA -0.00 -0.02 0.39 -0.75 4.49 4.11 1xf6B1 SER 61 HB2 -0.00 0.09 0.18 -0.04 3.95 4.18 1xf6B1 SER 61 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.85 1xf6B1 LEU 62 H -0.00 0.62 -0.05 -0.55 8.37 8.39 1xf6B1 LEU 62 HA -0.00 -0.00 0.47 -0.75 4.35 4.06 1xf6B1 LEU 62 HB2 -0.00 0.08 0.15 -0.04 1.64 1.83 1xf6B1 LEU 62 HB3 -0.00 -0.02 -0.00 -0.04 1.64 1.58 1xf6B1 LEU 62 HG -0.00 0.04 0.07 -0.04 1.64 1.70 1xf6B1 LEU 62 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1xf6B1 LEU 62 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1xf6B1 ALA 63 H -0.00 0.44 -0.25 -0.55 8.40 8.05 1xf6B1 ALA 63 HA -0.00 0.07 0.55 -0.75 4.34 4.21 1xf6B1 ALA 63 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 1xf6B1 LYS 64 H -0.00 0.37 -0.15 -0.55 8.42 8.09 1xf6B1 LYS 64 HA -0.00 0.00 0.72 -0.75 4.32 4.28 1xf6B1 LYS 64 HB2 -0.00 0.00 0.10 -0.04 1.87 1.93 1xf6B1 LYS 64 HB3 -0.00 0.00 0.02 -0.04 1.79 1.77 1xf6B1 LYS 64 HG2 -0.00 0.00 0.00 -0.04 1.46 1.42 1xf6B1 LYS 64 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 1xf6B1 LYS 64 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 1xf6B1 LYS 64 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1xf6B1 LYS 64 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xf6B1 LYS 64 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1xf6B1 MET 65 H -0.00 0.51 -0.05 -0.55 8.47 8.39 1xf6B1 MET 65 HA -0.00 -0.05 0.59 -0.75 4.52 4.31 1xf6B1 MET 65 HB2 -0.00 -0.18 0.06 -0.04 2.15 1.99 1xf6B1 MET 65 HB3 -0.00 0.03 0.11 -0.04 2.03 2.13 1xf6B1 MET 65 HG2 -0.00 0.20 0.16 -0.04 2.63 2.95 1xf6B1 MET 65 HG3 -0.00 0.03 -0.31 -0.04 2.56 2.24 1xf6B1 MET 65 HE3 -0.00 0.01 -0.16 -0.04 2.10 1.90 1xf6B1 THR 66 H -0.00 -0.10 0.13 -0.55 8.28 7.76 1xf6B1 THR 66 HA -0.00 0.24 0.78 -0.75 4.39 4.66 1xf6B1 THR 66 HB -0.00 0.00 0.01 -0.04 4.32 4.29 1xf6B1 THR 66 HG23 -0.00 0.05 -0.16 -0.04 1.22 1.07 1xf6B1 LYS 67 H -0.00 0.02 0.09 -0.55 8.42 7.98 1xf6B1 LYS 67 HA -0.00 0.21 0.40 -0.75 4.32 4.18 1xf6B1 LYS 67 HB2 -0.00 0.02 0.08 -0.04 1.87 1.92 1xf6B1 LYS 67 HB3 -0.00 0.13 -0.16 -0.04 1.79 1.72 1xf6B1 LYS 67 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1xf6B1 LYS 67 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1xf6B1 LYS 67 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.66 1xf6B1 LYS 67 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.61 1xf6B1 LYS 67 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1xf6B1 LYS 67 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95