============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 9.590 24.168 9.832 -99.200 -91.000 HIS 15 0.900 7.224 19.167 9.892 -99.200 -91.000 PHE 60 1.000 0.100 36.082 34.044 -99.200 -91.000 PHE 63 1.000 -2.648 36.419 43.390 -99.200 -91.000 PHE 71 1.000 -0.497 27.826 46.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf6A1 ALA 1 HA 0.00 -0.10 0.19 -0.75 4.34 3.67 1xf6A1 ALA 1 HB3 0.00 0.00 -0.04 -0.04 1.41 1.33 1xf6A1 MET 2 H 0.00 0.06 0.08 -0.55 8.47 8.06 1xf6A1 MET 2 HA 0.00 0.01 0.57 -0.75 4.52 4.34 1xf6A1 MET 2 HB2 0.00 0.00 0.15 -0.04 2.15 2.26 1xf6A1 MET 2 HB3 0.00 -0.00 0.17 -0.04 2.03 2.15 1xf6A1 MET 2 HG2 0.00 0.01 0.07 -0.04 2.63 2.67 1xf6A1 MET 2 HG3 0.00 -0.01 0.03 -0.04 2.56 2.55 1xf6A1 MET 2 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 1xf6A1 ASP 3 H 0.00 0.11 0.16 -0.55 8.40 8.12 1xf6A1 ASP 3 HA 0.00 0.20 0.32 -0.75 4.63 4.39 1xf6A1 ASP 3 HB2 0.00 -0.03 0.02 -0.04 2.71 2.67 1xf6A1 ASP 3 HB3 0.00 0.15 -0.01 -0.04 2.70 2.80 1xf6A1 SER 5 HA 0.00 0.03 0.40 -0.75 4.49 4.17 1xf6A1 SER 5 HB2 0.00 0.01 0.06 -0.04 3.95 3.97 1xf6A1 SER 5 HB3 0.00 0.10 -0.19 -0.04 3.93 3.80 1xf6A1 ALA 6 H 0.00 0.22 0.19 -0.55 8.40 8.26 1xf6A1 ALA 6 HA 0.00 0.02 0.33 -0.75 4.34 3.93 1xf6A1 ALA 6 HB3 0.00 0.05 0.17 -0.04 1.41 1.60 1xf6A1 LYS 7 H 0.00 0.05 -0.43 -0.55 8.42 7.49 1xf6A1 LYS 7 HA 0.00 0.23 0.56 -0.75 4.32 4.36 1xf6A1 LYS 7 HB2 0.00 -0.02 -0.07 -0.04 1.87 1.75 1xf6A1 LYS 7 HB3 0.00 -0.02 -0.24 -0.04 1.79 1.48 1xf6A1 LYS 7 HG2 0.00 -0.08 -0.36 -0.04 1.46 0.99 1xf6A1 LYS 7 HG3 0.00 0.10 -0.20 -0.04 1.46 1.32 1xf6A1 LYS 7 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1xf6A1 LYS 7 HD3 0.00 0.01 -0.10 -0.04 1.68 1.55 1xf6A1 LYS 7 HE2 0.00 -0.03 -0.23 -0.04 2.99 2.69 1xf6A1 LYS 7 HE3 0.00 0.01 -0.17 -0.04 2.99 2.78 1xf6A1 ALA 8 H 0.00 0.61 0.30 -0.55 8.40 8.76 1xf6A1 ALA 8 HA 0.00 0.12 0.63 -0.75 4.34 4.34 1xf6A1 ALA 8 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 1xf6A1 PRO 9 HA 0.00 0.23 0.64 -0.51 4.44 4.80 1xf6A1 PRO 9 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.24 1xf6A1 PRO 9 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1xf6A1 PRO 9 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 1xf6A1 PRO 9 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1xf6A1 PRO 9 HD2 0.00 0.10 0.22 -0.04 3.68 3.95 1xf6A1 PRO 9 HD3 0.00 0.14 0.19 -0.04 3.65 3.93 1xf6A1 GLN 10 H 0.00 0.73 0.40 -0.55 8.47 9.06 1xf6A1 GLN 10 HA -0.01 0.14 0.89 -0.75 4.36 4.62 1xf6A1 GLN 10 HB2 -0.00 0.06 -0.01 -0.04 2.15 2.16 1xf6A1 GLN 10 HB3 0.00 -0.12 0.12 -0.04 2.02 1.98 1xf6A1 GLN 10 HG2 -0.01 0.00 -0.28 -0.04 2.40 2.07 1xf6A1 GLN 10 HG3 -0.01 0.04 0.00 -0.04 2.39 2.38 1xf6A1 GLN 10 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 1xf6A1 GLN 10 HE22 -0.01 0.02 -0.10 -0.04 7.69 7.56 1xf6A1 ILE 11 H -0.02 0.20 0.14 -0.55 8.25 8.02 1xf6A1 ILE 11 HA -0.01 0.33 0.90 -0.75 4.18 4.64 1xf6A1 ILE 11 HB -0.03 -0.02 0.11 -0.04 1.89 1.91 1xf6A1 ILE 11 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.40 1xf6A1 ILE 11 HG13 -0.01 -0.07 -0.24 -0.04 1.21 0.85 1xf6A1 ILE 11 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1xf6A1 ILE 11 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 1xf6A1 THR 12 H -0.04 0.64 0.33 -0.55 8.28 8.66 1xf6A1 THR 12 HA -0.21 0.16 0.74 -0.75 4.39 4.33 1xf6A1 THR 12 HB -0.29 -0.07 0.08 -0.04 4.32 4.00 1xf6A1 THR 12 HG23 -0.78 0.01 -0.08 -0.04 1.22 0.32 1xf6A1 ILE 13 H -0.23 0.22 0.09 -0.55 8.25 7.79 1xf6A1 ILE 13 HA -0.05 0.21 1.02 -0.75 4.18 4.60 1xf6A1 ILE 13 HB -0.09 -0.00 0.20 -0.04 1.89 1.96 1xf6A1 ILE 13 HG12 -0.06 -0.02 -0.09 -0.04 1.49 1.28 1xf6A1 ILE 13 HG13 -0.03 0.00 -0.01 -0.04 1.21 1.13 1xf6A1 ILE 13 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1xf6A1 ILE 13 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.76 1xf6A1 PHE 14 H 0.14 0.79 0.28 -0.55 8.34 8.99 1xf6A1 PHE 14 HA -0.28 0.19 0.86 -0.75 4.62 4.64 1xf6A1 PHE 14 HB2 -0.27 -0.08 0.24 -0.04 3.15 3.01 1xf6A1 PHE 14 HB3 -1.00 0.03 0.02 -0.04 3.06 2.07 1xf6A1 PHE 14 HD2 -0.24 0.08 -0.11 -0.04 7.28 6.97 1xf6A1 PHE 14 HE2 -0.02 0.00 -0.09 -0.04 7.38 7.23 1xf6A1 PHE 14 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 1xf6A1 ASP 15 H 0.08 0.28 -0.02 -0.55 8.40 8.19 1xf6A1 ASP 15 HA 0.07 0.08 0.93 -0.75 4.63 4.96 1xf6A1 ASP 15 HB2 0.05 0.00 0.09 -0.04 2.71 2.81 1xf6A1 ASP 15 HB3 0.08 0.04 0.23 -0.04 2.70 3.01 1xf6A1 HIS 16 H 0.15 0.45 0.07 -0.55 8.41 8.53 1xf6A1 HIS 16 HA 0.05 0.19 0.73 -0.75 4.63 4.84 1xf6A1 HIS 16 HB2 0.04 0.11 0.09 -0.04 3.26 3.46 1xf6A1 HIS 16 HB3 0.03 -0.04 0.18 -0.04 3.20 3.33 1xf6A1 HIS 16 HD2 0.05 0.03 -0.03 -0.04 6.97 6.97 1xf6A1 HIS 16 HE1 0.12 0.03 -0.02 -0.04 7.75 7.83 1xf6A1 ARG 17 H 0.10 0.05 -0.32 -0.55 8.46 7.74 1xf6A1 ARG 17 HA 0.04 -0.02 0.50 -0.75 4.34 4.11 1xf6A1 ARG 17 HB2 0.04 0.04 0.06 -0.04 1.90 2.00 1xf6A1 ARG 17 HB3 0.03 0.02 -0.02 -0.04 1.80 1.78 1xf6A1 ARG 17 HG2 0.03 -0.00 0.03 -0.04 1.67 1.69 1xf6A1 ARG 17 HG3 0.05 -0.04 -0.04 -0.04 1.67 1.60 1xf6A1 ARG 17 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1xf6A1 ARG 17 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 1xf6A1 GLY 18 H 0.02 0.11 0.20 -0.55 8.43 8.22 1xf6A1 GLY 18 HA2 0.01 -0.01 0.32 -0.51 4.01 3.81 1xf6A1 GLY 18 HA3 0.01 0.11 0.59 -0.51 4.01 4.21 1xf6A1 CYS 19 H 0.02 0.52 -0.22 -0.55 8.50 8.28 1xf6A1 CYS 19 HA -0.03 -0.00 0.44 -0.75 4.58 4.23 1xf6A1 CYS 19 HB2 -0.08 -0.02 0.04 -0.04 2.97 2.87 1xf6A1 CYS 19 HB3 0.04 0.17 0.19 -0.04 2.97 3.33 1xf6A1 SER 20 H -0.02 0.11 0.18 -0.55 8.46 8.18 1xf6A1 SER 20 HA -0.00 0.13 0.36 -0.75 4.49 4.22 1xf6A1 SER 20 HB2 -0.00 -0.01 0.10 -0.04 3.95 3.99 1xf6A1 SER 20 HB3 -0.01 0.04 0.10 -0.04 3.93 4.02 1xf6A1 ARG 21 H -0.01 0.00 -0.26 -0.55 8.46 7.64 1xf6A1 ARG 21 HA -0.00 0.05 0.70 -0.75 4.34 4.33 1xf6A1 ARG 21 HB2 0.00 -0.04 0.06 -0.04 1.90 1.88 1xf6A1 ARG 21 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 1xf6A1 ARG 21 HG2 0.00 0.00 0.00 -0.04 1.67 1.64 1xf6A1 ARG 21 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1xf6A1 ARG 21 HD2 0.01 -0.07 -0.21 -0.04 3.22 2.91 1xf6A1 ARG 21 HD3 -0.01 0.27 -0.43 -0.04 3.22 3.01 1xf6A1 ALA 22 H -0.00 0.09 0.12 -0.55 8.40 8.06 1xf6A1 ALA 22 HA -0.00 0.13 0.21 -0.75 4.34 3.92 1xf6A1 ALA 22 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1xf6A1 PRO 23 HA -0.06 0.02 0.68 -0.51 4.44 4.57 1xf6A1 PRO 23 HB2 -0.04 -0.06 -0.01 -0.04 2.28 2.13 1xf6A1 PRO 23 HB3 -0.05 0.03 0.11 -0.04 2.02 2.06 1xf6A1 PRO 23 HG2 -0.01 -0.01 0.15 -0.04 2.03 2.11 1xf6A1 PRO 23 HG3 -0.01 0.14 0.19 -0.04 2.03 2.32 1xf6A1 PRO 23 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 1xf6A1 PRO 23 HD3 -0.00 0.25 0.19 -0.04 3.65 4.05 1xf6A1 LYS 24 H -0.06 0.02 0.21 -0.55 8.42 8.04 1xf6A1 LYS 24 HA -0.03 0.00 0.78 -0.75 4.32 4.32 1xf6A1 LYS 24 HB2 -0.02 0.00 0.13 -0.04 1.87 1.94 1xf6A1 LYS 24 HB3 -0.02 0.00 -0.26 -0.04 1.79 1.47 1xf6A1 LYS 24 HG2 -0.04 0.00 -0.04 -0.04 1.46 1.34 1xf6A1 LYS 24 HG3 -0.03 0.01 -0.24 -0.04 1.46 1.15 1xf6A1 LYS 24 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 1xf6A1 LYS 24 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1xf6A1 LYS 24 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1xf6A1 LYS 24 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 1xf6A1 GLU 25 H -0.07 -0.00 0.16 -0.55 8.60 8.14 1xf6A1 GLU 25 HA -0.04 0.29 0.70 -0.75 4.29 4.49 1xf6A1 GLU 25 HB2 -0.11 -0.04 0.06 -0.04 2.09 1.96 1xf6A1 GLU 25 HB3 -0.06 0.05 0.08 -0.04 1.99 2.01 1xf6A1 GLU 25 HG2 -0.06 0.04 -0.02 -0.04 2.34 2.25 1xf6A1 GLU 25 HG3 -0.04 0.10 -0.12 -0.04 2.34 2.24 1xf6A1 SER 26 H -0.04 -0.05 -0.01 -0.55 8.46 7.81 1xf6A1 SER 26 HA -0.03 0.12 0.56 -0.75 4.49 4.39 1xf6A1 SER 26 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.94 1xf6A1 SER 26 HB3 -0.03 0.04 0.09 -0.04 3.93 3.99 1xf6A1 THR 27 H -0.01 0.05 0.22 -0.55 8.28 7.98 1xf6A1 THR 27 HA -0.01 0.26 0.93 -0.75 4.39 4.81 1xf6A1 THR 27 HB -0.01 0.01 0.14 -0.04 4.32 4.43 1xf6A1 THR 27 HG23 -0.01 0.04 -0.19 -0.04 1.22 1.02 1xf6A1 GLY 28 H -0.01 0.02 0.12 -0.55 8.43 8.01 1xf6A1 GLY 28 HA2 -0.00 0.24 0.75 -0.51 4.01 4.49 1xf6A1 GLY 28 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 1xf6A1 GLY 29 H -0.01 0.05 -0.19 -0.55 8.43 7.73 1xf6A1 GLY 29 HA2 -0.01 0.04 0.23 -0.51 4.01 3.75 1xf6A1 GLY 29 HA3 -0.00 0.16 0.48 -0.51 4.01 4.14 1xf6A1 LYS 30 H -0.00 0.21 0.18 -0.55 8.42 8.25 1xf6A1 LYS 30 HA -0.00 0.13 0.68 -0.75 4.32 4.37 1xf6A1 LYS 30 HB2 -0.00 0.07 0.11 -0.04 1.87 2.01 1xf6A1 LYS 30 HB3 -0.00 -0.18 0.02 -0.04 1.79 1.58 1xf6A1 LYS 30 HG2 -0.00 -0.05 -0.11 -0.04 1.46 1.26 1xf6A1 LYS 30 HG3 -0.00 0.06 0.00 -0.04 1.46 1.48 1xf6A1 LYS 30 HD2 -0.00 -0.07 0.03 -0.04 1.69 1.62 1xf6A1 LYS 30 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1xf6A1 LYS 30 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1xf6A1 LYS 30 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1xf6A1 ALA 31 H -0.00 0.12 0.15 -0.55 8.40 8.12 1xf6A1 ALA 31 HA 0.00 0.24 0.71 -0.75 4.34 4.53 1xf6A1 ALA 31 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1xf6A1 GLY 32 H 0.00 0.01 -0.07 -0.55 8.43 7.83 1xf6A1 GLY 32 HA2 0.00 0.02 0.27 -0.51 4.01 3.80 1xf6A1 GLY 32 HA3 0.00 0.17 0.53 -0.51 4.01 4.20 1xf6A1 GLY 33 H 0.00 0.11 0.05 -0.55 8.43 8.05 1xf6A1 GLY 33 HA2 0.00 0.17 0.39 -0.51 4.01 4.06 1xf6A1 GLY 33 HA3 0.00 0.10 0.31 -0.51 4.01 3.92 1xf6A1 GLN 34 H 0.01 0.26 0.13 -0.55 8.47 8.31 1xf6A1 GLN 34 HA 0.01 0.10 0.19 -0.75 4.36 3.90 1xf6A1 GLN 34 HB2 0.02 0.02 0.09 -0.04 2.15 2.23 1xf6A1 GLN 34 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 1xf6A1 GLN 34 HG2 0.01 -0.03 0.08 -0.04 2.40 2.41 1xf6A1 GLN 34 HG3 0.01 0.02 -0.17 -0.04 2.39 2.21 1xf6A1 GLN 34 HE21 0.01 0.05 -0.01 -0.04 6.97 6.97 1xf6A1 GLN 34 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 1xf6A1 ASP 35 H 0.01 0.11 -0.27 -0.55 8.40 7.70 1xf6A1 ASP 35 HA 0.01 0.09 0.55 -0.75 4.63 4.53 1xf6A1 ASP 35 HB2 0.00 -0.05 -0.01 -0.04 2.71 2.61 1xf6A1 ASP 35 HB3 0.00 0.08 0.04 -0.04 2.70 2.78 1xf6A1 ASP 36 H 0.00 0.51 -0.17 -0.55 8.40 8.20 1xf6A1 ASP 36 HA -0.00 0.13 0.54 -0.75 4.63 4.54 1xf6A1 ASP 36 HB2 0.00 0.16 0.13 -0.04 2.71 2.95 1xf6A1 ASP 36 HB3 -0.00 0.05 0.15 -0.04 2.70 2.86 1xf6A1 GLU 37 H 0.01 0.40 -0.46 -0.55 8.60 8.00 1xf6A1 GLU 37 HA 0.01 0.00 0.79 -0.75 4.29 4.34 1xf6A1 GLU 37 HB2 0.03 0.01 0.03 -0.04 2.09 2.12 1xf6A1 GLU 37 HB3 0.05 0.00 -0.03 -0.04 1.99 1.96 1xf6A1 GLU 37 HG2 0.01 0.00 -0.08 -0.04 2.34 2.24 1xf6A1 GLU 37 HG3 0.01 -0.10 -0.26 -0.04 2.34 1.96 1xf6A1 MET 38 H 0.01 0.51 -0.07 -0.55 8.47 8.37 1xf6A1 MET 38 HA 0.03 0.23 1.07 -0.75 4.52 5.09 1xf6A1 MET 38 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 1xf6A1 MET 38 HB3 0.03 0.02 0.13 -0.04 2.03 2.17 1xf6A1 MET 38 HG2 0.05 -0.11 -0.01 -0.04 2.63 2.52 1xf6A1 MET 38 HG3 0.03 0.07 -0.23 -0.04 2.56 2.39 1xf6A1 MET 38 HE3 0.02 -0.00 -0.18 -0.04 2.10 1.89 1xf6A1 MET 39 H 0.06 0.52 0.33 -0.55 8.47 8.83 1xf6A1 MET 39 HA 0.02 0.12 0.79 -0.75 4.52 4.69 1xf6A1 MET 39 HB2 -0.09 0.08 -0.22 -0.04 2.15 1.88 1xf6A1 MET 39 HB3 -0.11 -0.05 -0.07 -0.04 2.03 1.76 1xf6A1 MET 39 HG2 0.12 -0.05 -0.51 -0.04 2.63 2.14 1xf6A1 MET 39 HG3 0.01 0.06 -0.03 -0.04 2.56 2.56 1xf6A1 MET 39 HE3 -0.07 0.01 -0.13 -0.04 2.10 1.87 1xf6A1 VAL 40 H 0.05 0.22 0.18 -0.55 8.24 8.14 1xf6A1 VAL 40 HA 0.08 0.23 1.00 -0.75 4.13 4.68 1xf6A1 VAL 40 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 1xf6A1 VAL 40 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 1xf6A1 VAL 40 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 1xf6A1 LYS 41 H 0.10 0.70 0.31 -0.55 8.42 8.98 1xf6A1 LYS 41 HA 0.07 0.14 0.89 -0.75 4.32 4.67 1xf6A1 LYS 41 HB2 0.27 -0.02 -0.02 -0.04 1.87 2.07 1xf6A1 LYS 41 HB3 0.20 -0.03 0.16 -0.04 1.79 2.07 1xf6A1 LYS 41 HG2 0.07 0.02 -0.30 -0.04 1.46 1.21 1xf6A1 LYS 41 HG3 0.08 0.03 -0.01 -0.04 1.46 1.52 1xf6A1 LYS 41 HD2 0.20 -0.01 -0.06 -0.04 1.69 1.78 1xf6A1 LYS 41 HD3 0.16 -0.03 -0.09 -0.04 1.68 1.68 1xf6A1 LYS 41 HE2 0.06 -0.00 -0.13 -0.04 2.99 2.88 1xf6A1 LYS 41 HE3 0.06 0.02 -0.06 -0.04 2.99 2.97 1xf6A1 VAL 42 H 0.03 0.26 0.16 -0.55 8.24 8.15 1xf6A1 VAL 42 HA 0.01 0.32 0.96 -0.75 4.13 4.66 1xf6A1 VAL 42 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 1xf6A1 VAL 42 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 1xf6A1 VAL 42 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.68 1xf6A1 ALA 43 H 0.01 0.61 0.33 -0.55 8.40 8.80 1xf6A1 ALA 43 HA 0.01 0.16 0.81 -0.75 4.34 4.56 1xf6A1 ALA 43 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1xf6A1 SER 44 H 0.01 0.23 0.10 -0.55 8.46 8.25 1xf6A1 SER 44 HA 0.00 0.20 0.74 -0.75 4.49 4.68 1xf6A1 SER 44 HB2 0.00 0.01 -0.06 -0.04 3.95 3.86 1xf6A1 SER 44 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 1xf6A1 THR 45 H 0.00 0.55 0.16 -0.55 8.28 8.44 1xf6A1 THR 45 HA 0.01 0.14 0.91 -0.75 4.39 4.70 1xf6A1 THR 45 HB 0.01 0.06 0.02 -0.04 4.32 4.36 1xf6A1 THR 45 HG23 0.01 -0.03 -0.23 -0.04 1.22 0.94 1xf6A1 LYS 46 H 0.00 0.11 0.12 -0.55 8.42 8.10 1xf6A1 LYS 46 HA 0.00 0.14 0.34 -0.75 4.32 4.05 1xf6A1 LYS 46 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 1xf6A1 LYS 46 HB3 0.00 -0.08 0.05 -0.04 1.79 1.72 1xf6A1 LYS 46 HG2 0.00 0.06 -0.29 -0.04 1.46 1.19 1xf6A1 LYS 46 HG3 0.00 0.21 0.01 -0.04 1.46 1.64 1xf6A1 LYS 46 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1xf6A1 LYS 46 HD3 0.00 -0.10 -0.07 -0.04 1.68 1.47 1xf6A1 LYS 46 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 1xf6A1 LYS 46 HE3 0.00 0.16 0.00 -0.04 2.99 3.11 1xf6A1 VAL 47 H 0.00 0.73 0.32 -0.55 8.24 8.75 1xf6A1 VAL 47 HA 0.00 0.06 0.75 -0.75 4.13 4.19 1xf6A1 VAL 47 HB 0.01 0.02 0.17 -0.04 2.12 2.28 1xf6A1 VAL 47 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 1xf6A1 VAL 47 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 1xf6A1 THR 48 H 0.00 0.25 0.18 -0.55 8.28 8.17 1xf6A1 THR 48 HA 0.01 0.00 0.80 -0.75 4.39 4.44 1xf6A1 THR 48 HB 0.00 0.00 -0.02 -0.04 4.32 4.26 1xf6A1 THR 48 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 1xf6A1 VAL 49 H 0.01 0.32 0.11 -0.55 8.24 8.13 1xf6A1 VAL 49 HA 0.00 0.13 0.78 -0.75 4.13 4.29 1xf6A1 VAL 49 HB 0.01 0.02 0.07 -0.04 2.12 2.18 1xf6A1 VAL 49 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 1xf6A1 VAL 49 HG23 0.01 0.01 -0.17 -0.04 0.95 0.77 1xf6A1 SER 50 H -0.00 0.15 0.11 -0.55 8.46 8.16 1xf6A1 SER 50 HA -0.00 0.19 0.55 -0.75 4.49 4.47 1xf6A1 SER 50 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.04 1xf6A1 SER 50 HB3 -0.00 0.15 0.11 -0.04 3.93 4.14 1xf6A1 GLU 51 H -0.00 0.23 0.20 -0.55 8.60 8.48 1xf6A1 GLU 51 HA -0.00 0.16 0.50 -0.75 4.29 4.19 1xf6A1 GLU 51 HB2 -0.00 -0.02 0.16 -0.04 2.09 2.19 1xf6A1 GLU 51 HB3 -0.00 0.06 0.05 -0.04 1.99 2.06 1xf6A1 GLU 51 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1xf6A1 GLU 51 HG3 0.00 -0.00 0.12 -0.04 2.34 2.42 1xf6A1 SER 52 H -0.01 0.09 -0.09 -0.55 8.46 7.90 1xf6A1 SER 52 HA -0.02 0.14 0.40 -0.75 4.49 4.25 1xf6A1 SER 52 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 1xf6A1 SER 52 HB3 -0.01 0.05 0.09 -0.04 3.93 4.01 1xf6A1 ASP 53 H -0.02 0.06 -0.29 -0.55 8.40 7.60 1xf6A1 ASP 53 HA -0.04 0.11 0.52 -0.75 4.63 4.47 1xf6A1 ASP 53 HB2 -0.01 -0.00 0.13 -0.04 2.71 2.78 1xf6A1 ASP 53 HB3 -0.02 0.07 0.01 -0.04 2.70 2.72 1xf6A1 ALA 54 H -0.02 0.49 -0.15 -0.55 8.40 8.17 1xf6A1 ALA 54 HA -0.04 0.04 0.50 -0.75 4.34 4.08 1xf6A1 ALA 54 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1xf6A1 ALA 55 H -0.03 0.45 -0.20 -0.55 8.40 8.07 1xf6A1 ALA 55 HA -0.05 0.04 0.55 -0.75 4.34 4.13 1xf6A1 ALA 55 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1xf6A1 LYS 56 H -0.07 0.37 -0.15 -0.55 8.42 8.02 1xf6A1 LYS 56 HA -0.08 0.04 0.46 -0.75 4.32 3.99 1xf6A1 LYS 56 HB2 -0.08 0.11 0.17 -0.04 1.87 2.03 1xf6A1 LYS 56 HB3 -0.08 -0.01 0.03 -0.04 1.79 1.68 1xf6A1 LYS 56 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.40 1xf6A1 LYS 56 HG3 -0.04 0.18 0.11 -0.04 1.46 1.66 1xf6A1 LYS 56 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1xf6A1 LYS 56 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.59 1xf6A1 LYS 56 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.92 1xf6A1 LYS 56 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 1xf6A1 LYS 57 H -0.17 0.48 -0.12 -0.55 8.42 8.05 1xf6A1 LYS 57 HA -0.46 0.04 0.54 -0.75 4.32 3.68 1xf6A1 LYS 57 HB2 -0.29 0.08 0.17 -0.04 1.87 1.79 1xf6A1 LYS 57 HB3 -0.97 -0.03 0.05 -0.04 1.79 0.80 1xf6A1 LYS 57 HG2 -0.13 0.16 0.06 -0.04 1.46 1.50 1xf6A1 LYS 57 HG3 -0.08 -0.03 0.01 -0.04 1.46 1.31 1xf6A1 LYS 57 HD2 -0.18 -0.01 -0.06 -0.04 1.69 1.40 1xf6A1 LYS 57 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.54 1xf6A1 LYS 57 HE2 0.06 0.00 0.00 -0.04 2.99 3.02 1xf6A1 LYS 57 HE3 -0.43 -0.01 0.05 -0.04 2.99 2.56 1xf6A1 LEU 58 H -0.21 0.58 -0.11 -0.55 8.37 8.08 1xf6A1 LEU 58 HA -0.09 -0.02 0.44 -0.75 4.35 3.93 1xf6A1 LEU 58 HB2 -0.02 0.02 0.14 -0.04 1.64 1.73 1xf6A1 LEU 58 HB3 -0.06 0.12 0.19 -0.04 1.64 1.84 1xf6A1 LEU 58 HG -0.02 0.01 -0.21 -0.04 1.64 1.38 1xf6A1 LEU 58 HD13 0.07 -0.02 0.04 -0.04 0.93 0.98 1xf6A1 LEU 58 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1xf6A1 GLN 59 H -0.13 0.46 -0.24 -0.55 8.47 8.01 1xf6A1 GLN 59 HA -0.07 0.02 0.41 -0.75 4.36 3.96 1xf6A1 GLN 59 HB2 -0.06 0.00 0.11 -0.04 2.15 2.16 1xf6A1 GLN 59 HB3 -0.08 0.12 0.12 -0.04 2.02 2.14 1xf6A1 GLN 59 HG2 -0.05 -0.02 0.07 -0.04 2.40 2.36 1xf6A1 GLN 59 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.27 1xf6A1 GLN 59 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 1xf6A1 GLN 59 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60 1xf6A1 GLU 60 H -0.20 0.33 -0.29 -0.55 8.60 7.88 1xf6A1 GLU 60 HA -0.05 0.07 0.71 -0.75 4.29 4.27 1xf6A1 GLU 60 HB2 -0.27 0.13 0.19 -0.04 2.09 2.11 1xf6A1 GLU 60 HB3 0.01 -0.06 -0.00 -0.04 1.99 1.90 1xf6A1 GLU 60 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.24 1xf6A1 GLU 60 HG3 -0.12 0.14 0.06 -0.04 2.34 2.38 1xf6A1 PHE 61 H -0.16 0.56 0.07 -0.55 8.34 8.25 1xf6A1 PHE 61 HA -0.01 0.02 0.30 -0.75 4.62 4.17 1xf6A1 PHE 61 HB2 -0.01 0.04 0.14 -0.04 3.15 3.28 1xf6A1 PHE 61 HB3 0.03 -0.05 0.04 -0.04 3.06 3.04 1xf6A1 PHE 61 HD2 0.01 -0.03 -0.07 -0.04 7.28 7.16 1xf6A1 PHE 61 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 1xf6A1 PHE 61 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1xf6A1 ILE 62 H -0.03 0.53 -0.20 -0.55 8.25 8.00 1xf6A1 ILE 62 HA -0.32 0.01 0.26 -0.75 4.18 3.37 1xf6A1 ILE 62 HB -0.05 0.06 0.11 -0.04 1.89 1.97 1xf6A1 ILE 62 HG12 -0.13 0.01 0.06 -0.04 1.49 1.38 1xf6A1 ILE 62 HG13 -0.07 -0.03 0.10 -0.04 1.21 1.17 1xf6A1 ILE 62 HG23 -0.10 0.02 -0.09 -0.04 0.93 0.72 1xf6A1 ILE 62 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.80 1xf6A1 THR 63 H -0.21 0.27 -0.56 -0.55 8.28 7.22 1xf6A1 THR 63 HA -0.32 0.16 0.76 -0.75 4.39 4.24 1xf6A1 THR 63 HB -0.06 -0.04 0.10 -0.04 4.32 4.28 1xf6A1 THR 63 HG23 -0.09 0.00 -0.04 -0.04 1.22 1.05 1xf6A1 PHE 64 H -0.27 0.44 -0.04 -0.55 8.34 7.91 1xf6A1 PHE 64 HA 0.08 0.06 0.34 -0.75 4.62 4.34 1xf6A1 PHE 64 HB2 0.11 0.17 -0.01 -0.04 3.15 3.37 1xf6A1 PHE 64 HB3 0.09 -0.17 0.14 -0.04 3.06 3.08 1xf6A1 PHE 64 HD2 0.04 0.10 -0.03 -0.04 7.28 7.35 1xf6A1 PHE 64 HE2 0.03 -0.04 -0.01 -0.04 7.38 7.32 1xf6A1 PHE 64 HZ 0.03 -0.06 0.01 -0.04 7.32 7.25 1xf6A1 GLU 65 H 0.11 0.05 -0.13 -0.55 8.60 8.09 1xf6A1 GLU 65 HA 0.15 0.16 0.78 -0.75 4.29 4.62 1xf6A1 GLU 65 HB2 0.07 -0.01 0.01 -0.04 2.09 2.12 1xf6A1 GLU 65 HB3 0.06 0.00 0.13 -0.04 1.99 2.13 1xf6A1 GLU 65 HG2 0.05 0.10 -0.24 -0.04 2.34 2.21 1xf6A1 GLU 65 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 1xf6A1 LYS 66 H 0.08 0.24 0.18 -0.55 8.42 8.36 1xf6A1 LYS 66 HA 0.09 0.09 0.71 -0.75 4.32 4.45 1xf6A1 LYS 66 HB2 0.10 0.00 0.11 -0.04 1.87 2.04 1xf6A1 LYS 66 HB3 0.18 -0.01 -0.20 -0.04 1.79 1.72 1xf6A1 LYS 66 HG2 0.13 -0.13 -0.04 -0.04 1.46 1.38 1xf6A1 LYS 66 HG3 0.08 0.28 -0.16 -0.04 1.46 1.61 1xf6A1 LYS 66 HD2 0.35 -0.15 -0.10 -0.04 1.69 1.74 1xf6A1 LYS 66 HD3 0.17 -0.08 -0.11 -0.04 1.68 1.62 1xf6A1 LYS 66 HE2 0.09 -0.05 -0.15 -0.04 2.99 2.84 1xf6A1 LYS 66 HE3 0.12 -0.06 -0.75 -0.04 2.99 2.26 1xf6A1 GLY 67 H 0.06 0.11 0.10 -0.55 8.43 8.15 1xf6A1 GLY 67 HA2 0.04 0.12 0.72 -0.51 4.01 4.38 1xf6A1 GLY 67 HA3 0.04 -0.04 0.36 -0.51 4.01 3.85 1xf6A1 ILE 68 H 0.02 0.05 0.15 -0.55 8.25 7.92 1xf6A1 ILE 68 HA 0.02 0.13 0.46 -0.75 4.18 4.04 1xf6A1 ILE 68 HB 0.01 -0.08 0.14 -0.04 1.89 1.93 1xf6A1 ILE 68 HG12 0.01 -0.05 0.10 -0.04 1.49 1.51 1xf6A1 ILE 68 HG13 0.01 0.00 0.05 -0.04 1.21 1.23 1xf6A1 ILE 68 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 1xf6A1 ILE 68 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1xf6A1 ASP 69 H 0.02 -0.06 -0.04 -0.55 8.40 7.77 1xf6A1 ASP 69 HA 0.02 0.05 0.44 -0.75 4.63 4.38 1xf6A1 ASP 69 HB2 0.02 -0.06 0.07 -0.04 2.71 2.69 1xf6A1 ASP 69 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 1xf6A1 GLY 70 H 0.02 0.01 0.12 -0.55 8.43 8.03 1xf6A1 GLY 70 HA2 0.02 -0.03 0.36 -0.51 4.01 3.85 1xf6A1 GLY 70 HA3 0.02 0.12 0.41 -0.51 4.01 4.05 1xf6A1 PRO 71 HA 0.07 0.09 0.67 -0.51 4.44 4.75 1xf6A1 PRO 71 HB2 0.02 0.10 -0.14 -0.04 2.28 2.23 1xf6A1 PRO 71 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 1xf6A1 PRO 71 HG2 -0.00 0.02 -0.04 -0.04 2.03 1.97 1xf6A1 PRO 71 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 1xf6A1 PRO 71 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1xf6A1 PRO 71 HD3 0.01 0.07 0.17 -0.04 3.65 3.87 1xf6A1 PHE 72 H 0.19 0.15 0.13 -0.55 8.34 8.25 1xf6A1 PHE 72 HA 0.00 0.07 0.72 -0.75 4.62 4.65 1xf6A1 PHE 72 HB2 0.01 0.06 0.09 -0.04 3.15 3.27 1xf6A1 PHE 72 HB3 0.00 -0.01 0.19 -0.04 3.06 3.20 1xf6A1 PHE 72 HD2 0.01 0.00 -0.01 -0.04 7.28 7.24 1xf6A1 PHE 72 HE2 0.03 0.15 -0.00 -0.04 7.38 7.52 1xf6A1 PHE 72 HZ 0.04 -0.03 -0.05 -0.04 7.32 7.24 1xf6A1 THR 73 H -0.29 0.14 0.13 -0.55 8.28 7.71 1xf6A1 THR 73 HA -0.20 0.21 0.75 -0.75 4.39 4.39 1xf6A1 THR 73 HB -0.13 -0.02 0.08 -0.04 4.32 4.21 1xf6A1 THR 73 HG23 -0.06 0.02 -0.23 -0.04 1.22 0.92 1xf6A1 SER 74 H -0.98 0.02 0.03 -0.55 8.46 6.98 1xf6A1 SER 74 HA -0.32 0.08 0.47 -0.75 4.49 3.96 1xf6A1 SER 74 HB2 -0.32 0.07 0.10 -0.04 3.95 3.76 1xf6A1 SER 74 HB3 -0.66 0.09 0.00 -0.04 3.93 3.31 1xf6A1 LYS 75 H -0.23 0.12 0.16 -0.55 8.42 7.92 1xf6A1 LYS 75 HA -0.09 0.27 0.87 -0.75 4.32 4.62 1xf6A1 LYS 75 HB2 -0.10 0.05 0.03 -0.04 1.87 1.81 1xf6A1 LYS 75 HB3 -0.12 -0.02 0.07 -0.04 1.79 1.68 1xf6A1 LYS 75 HG2 -0.05 0.01 0.13 -0.04 1.46 1.50 1xf6A1 LYS 75 HG3 -0.04 0.02 0.13 -0.04 1.46 1.53 1xf6A1 LYS 75 HD2 -0.05 0.01 0.02 -0.04 1.69 1.62 1xf6A1 LYS 75 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 1xf6A1 LYS 75 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.95 1xf6A1 LYS 75 HE3 -0.02 0.01 0.03 -0.04 2.99 2.96 1xf6A1 ASN 76 H -0.20 0.02 -0.21 -0.55 8.53 7.60 1xf6A1 ASN 76 HA -0.03 0.25 0.70 -0.75 4.76 4.92 1xf6A1 ASN 76 HB2 -0.74 -0.02 0.03 -0.04 2.88 2.10 1xf6A1 ASN 76 HB3 -0.22 0.07 0.03 -0.04 2.79 2.64 1xf6A1 ASN 76 HD21 -0.06 -0.02 -0.04 -0.04 7.03 6.86 1xf6A1 ASN 76 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71