============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 7 1.000 -3.767 10.955 26.400 -99.200 -91.000 PHE 16 1.000 -1.501 8.032 16.031 -99.200 -91.000 PHE 20 1.000 -1.162 -2.093 12.462 -99.200 -91.000 PHE 23 1.000 5.410 1.742 10.117 -99.200 -91.000 PHE 69 1.000 -4.752 0.771 15.494 -99.200 -91.000 PHE 72 1.000 1.378 2.224 14.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avsA1 GLN 7 HA -0.07 -0.02 0.21 -0.75 4.36 3.73 1avsA1 GLN 7 HB2 -0.04 0.05 0.04 -0.04 2.15 2.16 1avsA1 GLN 7 HB3 -0.03 0.05 -0.12 -0.04 2.02 1.88 1avsA1 GLN 7 HG2 -0.05 -0.05 0.08 -0.04 2.40 2.35 1avsA1 GLN 7 HG3 -0.05 0.00 -0.06 -0.04 2.39 2.24 1avsA1 GLN 7 HE21 -0.01 0.05 0.00 -0.04 6.97 6.98 1avsA1 GLN 7 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1avsA1 ALA 8 H -0.03 0.25 0.17 -0.55 8.40 8.24 1avsA1 ALA 8 HA -0.00 0.19 0.78 -0.75 4.34 4.55 1avsA1 ALA 8 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1avsA1 GLU 9 H -0.03 0.14 0.14 -0.55 8.60 8.30 1avsA1 GLU 9 HA 0.01 0.18 0.57 -0.75 4.29 4.29 1avsA1 GLU 9 HB2 -0.07 0.03 0.09 -0.04 2.09 2.10 1avsA1 GLU 9 HB3 -0.07 0.05 0.06 -0.04 1.99 1.98 1avsA1 GLU 9 HG2 -0.02 0.05 0.03 -0.04 2.34 2.37 1avsA1 GLU 9 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1avsA1 ALA 10 H -0.04 0.10 -0.32 -0.55 8.40 7.59 1avsA1 ALA 10 HA -0.01 0.15 0.50 -0.75 4.34 4.22 1avsA1 ALA 10 HB3 -0.07 0.04 -0.05 -0.04 1.41 1.28 1avsA1 ARG 11 H 0.01 0.19 -0.31 -0.55 8.46 7.80 1avsA1 ARG 11 HA 0.07 0.08 0.43 -0.75 4.34 4.17 1avsA1 ARG 11 HB2 0.03 0.09 0.05 -0.04 1.90 2.03 1avsA1 ARG 11 HB3 0.05 0.04 0.03 -0.04 1.80 1.88 1avsA1 ARG 11 HG2 0.08 -0.02 0.01 -0.04 1.67 1.70 1avsA1 ARG 11 HG3 0.03 -0.00 0.02 -0.04 1.67 1.68 1avsA1 ARG 11 HD2 0.05 0.04 0.03 -0.04 3.22 3.30 1avsA1 ARG 11 HD3 0.08 0.01 0.02 -0.04 3.22 3.29 1avsA1 ALA 12 H 0.06 -0.09 -0.95 -0.55 8.40 6.87 1avsA1 ALA 12 HA 0.06 0.16 0.69 -0.75 4.34 4.50 1avsA1 ALA 12 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 1avsA1 PHE 13 H 0.21 0.54 0.06 -0.55 8.34 8.60 1avsA1 PHE 13 HA 0.01 -0.01 0.34 -0.75 4.62 4.20 1avsA1 PHE 13 HB2 -0.00 0.16 0.24 -0.04 3.15 3.51 1avsA1 PHE 13 HB3 0.01 -0.00 0.03 -0.04 3.06 3.07 1avsA1 PHE 13 HD2 0.01 -0.02 -0.01 -0.04 7.28 7.22 1avsA1 PHE 13 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1avsA1 PHE 13 HZ -0.00 0.04 -0.06 -0.04 7.32 7.26 1avsA1 LEU 14 H 0.18 0.29 -0.34 -0.55 8.37 7.95 1avsA1 LEU 14 HA -0.01 0.14 0.78 -0.75 4.35 4.50 1avsA1 LEU 14 HB2 0.12 0.01 -0.05 -0.04 1.64 1.67 1avsA1 LEU 14 HB3 0.09 -0.13 0.03 -0.04 1.64 1.58 1avsA1 LEU 14 HG 0.28 -0.02 0.05 -0.04 1.64 1.91 1avsA1 LEU 14 HD13 0.19 -0.02 -0.06 -0.04 0.93 0.99 1avsA1 LEU 14 HD23 0.25 -0.01 -0.07 -0.04 0.89 1.02 1avsA1 SER 15 H -0.03 0.06 0.18 -0.55 8.46 8.13 1avsA1 SER 15 HA -0.01 0.21 0.57 -0.75 4.49 4.51 1avsA1 SER 15 HB2 -0.03 -0.05 0.17 -0.04 3.95 4.01 1avsA1 SER 15 HB3 -0.04 0.16 0.17 -0.04 3.93 4.18 1avsA1 GLU 16 H 0.00 0.21 0.20 -0.55 8.60 8.47 1avsA1 GLU 16 HA 0.03 0.11 0.48 -0.75 4.29 4.16 1avsA1 GLU 16 HB2 0.01 0.01 0.22 -0.04 2.09 2.28 1avsA1 GLU 16 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1avsA1 GLU 16 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 1avsA1 GLU 16 HG3 0.03 -0.01 0.09 -0.04 2.34 2.41 1avsA1 GLU 17 H -0.02 0.07 -0.18 -0.55 8.60 7.93 1avsA1 GLU 17 HA -0.02 0.11 0.35 -0.75 4.29 3.97 1avsA1 GLU 17 HB2 -0.04 -0.07 0.08 -0.04 2.09 2.02 1avsA1 GLU 17 HB3 -0.04 0.07 -0.08 -0.04 1.99 1.90 1avsA1 GLU 17 HG2 -0.02 0.07 0.01 -0.04 2.34 2.35 1avsA1 GLU 17 HG3 -0.02 0.04 0.02 -0.04 2.34 2.33 1avsA1 MET 18 H -0.06 0.06 -0.18 -0.55 8.47 7.74 1avsA1 MET 18 HA -0.29 0.08 0.43 -0.75 4.52 3.98 1avsA1 MET 18 HB2 -0.08 -0.10 0.13 -0.04 2.15 2.06 1avsA1 MET 18 HB3 -0.06 0.09 -0.04 -0.04 2.03 1.98 1avsA1 MET 18 HG2 -0.06 0.03 0.01 -0.04 2.63 2.57 1avsA1 MET 18 HG3 -0.44 0.02 -0.04 -0.04 2.56 2.06 1avsA1 MET 18 HE3 -0.43 0.01 -0.02 -0.04 2.10 1.62 1avsA1 ILE 19 H 0.02 0.55 -0.23 -0.55 8.25 8.04 1avsA1 ILE 19 HA 0.28 0.00 0.36 -0.75 4.18 4.07 1avsA1 ILE 19 HB 0.10 0.10 0.14 -0.04 1.89 2.19 1avsA1 ILE 19 HG12 0.16 -0.09 -0.05 -0.04 1.49 1.48 1avsA1 ILE 19 HG13 0.08 0.43 -0.08 -0.04 1.21 1.59 1avsA1 ILE 19 HG23 0.25 -0.02 -0.05 -0.04 0.93 1.07 1avsA1 ILE 19 HD13 0.10 0.01 -0.05 -0.04 0.88 0.91 1avsA1 ALA 20 H 0.03 0.54 -0.23 -0.55 8.40 8.20 1avsA1 ALA 20 HA 0.05 -0.02 0.36 -0.75 4.34 3.98 1avsA1 ALA 20 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 1avsA1 GLU 21 H -0.07 0.45 -0.15 -0.55 8.60 8.28 1avsA1 GLU 21 HA 0.05 0.12 0.85 -0.75 4.29 4.55 1avsA1 GLU 21 HB2 -0.15 0.04 0.14 -0.04 2.09 2.07 1avsA1 GLU 21 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1avsA1 GLU 21 HG2 -0.03 0.06 -0.01 -0.04 2.34 2.32 1avsA1 GLU 21 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.27 1avsA1 PHE 22 H 0.08 0.50 -0.28 -0.55 8.34 8.09 1avsA1 PHE 22 HA 0.33 0.03 0.43 -0.75 4.62 4.66 1avsA1 PHE 22 HB2 0.28 0.10 0.14 -0.04 3.15 3.63 1avsA1 PHE 22 HB3 0.42 -0.08 -0.03 -0.04 3.06 3.34 1avsA1 PHE 22 HD2 0.13 -0.03 -0.09 -0.04 7.28 7.24 1avsA1 PHE 22 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 1avsA1 PHE 22 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 1avsA1 LYS 23 H 0.32 0.60 -0.02 -0.55 8.42 8.76 1avsA1 LYS 23 HA 0.02 -0.04 0.40 -0.75 4.32 3.95 1avsA1 LYS 23 HB2 -0.09 0.08 0.09 -0.04 1.87 1.91 1avsA1 LYS 23 HB3 -0.00 0.07 0.11 -0.04 1.79 1.92 1avsA1 LYS 23 HG2 -0.23 0.01 -0.01 -0.04 1.46 1.18 1avsA1 LYS 23 HG3 -0.14 0.01 -0.06 -0.04 1.46 1.23 1avsA1 LYS 23 HD2 -0.91 -0.05 0.05 -0.04 1.69 0.73 1avsA1 LYS 23 HD3 -1.37 -0.01 -0.00 -0.04 1.68 0.25 1avsA1 LYS 23 HE2 -0.30 0.02 -0.01 -0.04 2.99 2.67 1avsA1 LYS 23 HE3 -0.16 0.03 -0.02 -0.04 2.99 2.80 1avsA1 ALA 24 H 0.14 0.43 -0.27 -0.55 8.40 8.15 1avsA1 ALA 24 HA 0.07 0.01 0.32 -0.75 4.34 3.99 1avsA1 ALA 24 HB3 0.09 0.05 0.12 -0.04 1.41 1.62 1avsA1 ALA 25 H 0.26 0.49 -0.13 -0.55 8.40 8.48 1avsA1 ALA 25 HA 0.21 0.02 0.34 -0.75 4.34 4.16 1avsA1 ALA 25 HB3 0.46 0.04 0.10 -0.04 1.41 1.97 1avsA1 PHE 26 H 0.32 0.64 -0.11 -0.55 8.34 8.63 1avsA1 PHE 26 HA -0.58 -0.04 0.30 -0.75 4.62 3.55 1avsA1 PHE 26 HB2 -0.26 0.04 0.07 -0.04 3.15 2.97 1avsA1 PHE 26 HB3 -0.06 0.13 0.18 -0.04 3.06 3.27 1avsA1 PHE 26 HD2 -0.64 0.06 -0.13 -0.04 7.28 6.53 1avsA1 PHE 26 HE2 -0.07 0.05 -0.22 -0.04 7.38 7.10 1avsA1 PHE 26 HZ 0.00 0.11 -0.31 -0.04 7.32 7.09 1avsA1 ASP 27 H 0.18 1.09 -0.05 -0.55 8.40 9.06 1avsA1 ASP 27 HA -0.08 -0.10 0.34 -0.75 4.63 4.04 1avsA1 ASP 27 HB2 0.05 0.12 0.12 -0.04 2.71 2.96 1avsA1 ASP 27 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 1avsA1 MET 28 H 0.06 0.33 -0.46 -0.55 8.47 7.85 1avsA1 MET 28 HA -0.04 0.01 0.26 -0.75 4.52 4.01 1avsA1 MET 28 HB2 0.04 0.07 0.19 -0.04 2.15 2.41 1avsA1 MET 28 HB3 -0.12 -0.07 -0.14 -0.04 2.03 1.66 1avsA1 MET 28 HG2 -0.05 -0.04 0.01 -0.04 2.63 2.51 1avsA1 MET 28 HG3 -0.01 -0.00 -0.04 -0.04 2.56 2.46 1avsA1 MET 28 HE3 0.02 -0.01 -0.08 -0.04 2.10 2.00 1avsA1 PHE 29 H 0.13 0.52 0.00 -0.55 8.34 8.44 1avsA1 PHE 29 HA -0.10 0.06 0.56 -0.75 4.62 4.38 1avsA1 PHE 29 HB2 -0.38 0.12 0.12 -0.04 3.15 2.97 1avsA1 PHE 29 HB3 -0.21 -0.18 -0.12 -0.04 3.06 2.52 1avsA1 PHE 29 HD2 -0.03 0.08 -0.11 -0.04 7.28 7.17 1avsA1 PHE 29 HE2 0.12 -0.01 -0.05 -0.04 7.38 7.40 1avsA1 PHE 29 HZ 0.11 0.01 -0.06 -0.04 7.32 7.34 1avsA1 ASP 30 H -0.29 0.65 -0.22 -0.55 8.40 8.00 1avsA1 ASP 30 HA -0.16 -0.03 0.59 -0.75 4.63 4.27 1avsA1 ASP 30 HB2 -0.76 -0.01 -0.14 -0.04 2.71 1.77 1avsA1 ASP 30 HB3 -0.38 0.15 0.06 -0.04 2.70 2.49 1avsA1 ALA 31 H -0.06 0.46 0.03 -0.55 8.40 8.29 1avsA1 ALA 31 HA -0.05 0.17 0.29 -0.75 4.34 4.00 1avsA1 ALA 31 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 1avsA1 ASP 32 H -0.03 0.01 -0.11 -0.55 8.40 7.72 1avsA1 ASP 32 HA -0.02 0.26 0.74 -0.75 4.63 4.85 1avsA1 ASP 32 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 1avsA1 ASP 32 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.70 1avsA1 GLY 33 H -0.04 0.55 -0.41 -0.55 8.43 7.98 1avsA1 GLY 33 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 1avsA1 GLY 33 HA3 -0.01 0.09 0.31 -0.51 4.01 3.89 1avsA1 GLY 34 H -0.01 -0.02 -0.37 -0.55 8.43 7.48 1avsA1 GLY 34 HA2 0.02 0.21 0.49 -0.51 4.01 4.22 1avsA1 GLY 34 HA3 0.01 -0.03 0.25 -0.51 4.01 3.74 1avsA1 GLY 35 H 0.05 0.08 -0.34 -0.55 8.43 7.68 1avsA1 GLY 35 HA2 0.19 0.00 0.27 -0.51 4.01 3.96 1avsA1 GLY 35 HA3 0.10 0.27 0.85 -0.51 4.01 4.71 1avsA1 ASP 36 H 0.06 0.15 -0.25 -0.55 8.40 7.82 1avsA1 ASP 36 HA 0.30 0.22 0.54 -0.75 4.63 4.95 1avsA1 ASP 36 HB2 0.09 -0.07 -0.37 -0.04 2.71 2.32 1avsA1 ASP 36 HB3 0.11 0.03 -0.25 -0.04 2.70 2.55 1avsA1 ILE 37 H 0.08 0.71 0.20 -0.55 8.25 8.70 1avsA1 ILE 37 HA -0.05 0.09 0.85 -0.75 4.18 4.31 1avsA1 ILE 37 HB -0.01 -0.06 0.18 -0.04 1.89 1.96 1avsA1 ILE 37 HG12 -0.35 0.03 -0.24 -0.04 1.49 0.88 1avsA1 ILE 37 HG13 -0.22 0.03 -0.10 -0.04 1.21 0.88 1avsA1 ILE 37 HG23 0.01 0.04 -0.11 -0.04 0.93 0.83 1avsA1 ILE 37 HD13 -0.45 0.01 -0.07 -0.04 0.88 0.34 1avsA1 SER 38 H 0.00 0.11 0.17 -0.55 8.46 8.20 1avsA1 SER 38 HA 0.02 0.30 0.78 -0.75 4.49 4.83 1avsA1 SER 38 HB2 0.01 0.02 0.17 -0.04 3.95 4.10 1avsA1 SER 38 HB3 0.01 0.13 0.05 -0.04 3.93 4.08 1avsA1 THR 39 H 0.02 0.27 0.17 -0.55 8.28 8.19 1avsA1 THR 39 HA 0.03 0.12 0.40 -0.75 4.39 4.19 1avsA1 THR 39 HB 0.02 0.00 0.01 -0.04 4.32 4.31 1avsA1 THR 39 HG23 0.02 0.05 -0.02 -0.04 1.22 1.23 1avsA1 LYS 40 H 0.01 0.08 -0.16 -0.55 8.42 7.80 1avsA1 LYS 40 HA 0.01 0.13 0.44 -0.75 4.32 4.15 1avsA1 LYS 40 HB2 0.01 0.04 0.10 -0.04 1.87 1.97 1avsA1 LYS 40 HB3 0.01 -0.06 0.09 -0.04 1.79 1.79 1avsA1 LYS 40 HG2 0.00 0.03 -0.27 -0.04 1.46 1.18 1avsA1 LYS 40 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 1avsA1 LYS 40 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 1avsA1 LYS 40 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1avsA1 LYS 40 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 1avsA1 LYS 40 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1avsA1 GLU 41 H 0.02 -0.01 -0.22 -0.55 8.60 7.84 1avsA1 GLU 41 HA 0.01 0.10 0.47 -0.75 4.29 4.12 1avsA1 GLU 41 HB2 0.03 -0.11 0.20 -0.04 2.09 2.16 1avsA1 GLU 41 HB3 0.03 0.40 0.22 -0.04 1.99 2.60 1avsA1 GLU 41 HG2 -0.01 0.07 0.13 -0.04 2.34 2.49 1avsA1 GLU 41 HG3 -0.00 -0.13 0.12 -0.04 2.34 2.28 1avsA1 LEU 42 H 0.07 0.45 -0.13 -0.55 8.37 8.21 1avsA1 LEU 42 HA 0.28 0.06 0.44 -0.75 4.35 4.37 1avsA1 LEU 42 HB2 0.08 0.02 0.02 -0.04 1.64 1.72 1avsA1 LEU 42 HB3 0.06 0.02 0.09 -0.04 1.64 1.78 1avsA1 LEU 42 HG 0.09 -0.01 -0.19 -0.04 1.64 1.49 1avsA1 LEU 42 HD13 0.19 0.00 -0.01 -0.04 0.93 1.07 1avsA1 LEU 42 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.81 1avsA1 GLY 43 H 0.04 0.71 -0.13 -0.55 8.43 8.51 1avsA1 GLY 43 HA2 0.04 -0.01 0.33 -0.51 4.01 3.86 1avsA1 GLY 43 HA3 0.02 0.05 0.28 -0.51 4.01 3.85 1avsA1 THR 44 H 0.02 0.42 -0.29 -0.55 8.28 7.88 1avsA1 THR 44 HA -0.01 0.03 0.44 -0.75 4.39 4.10 1avsA1 THR 44 HB -0.02 0.10 0.24 -0.04 4.32 4.60 1avsA1 THR 44 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.07 1avsA1 VAL 45 H -0.04 0.48 0.01 -0.55 8.24 8.14 1avsA1 VAL 45 HA -0.12 0.04 0.45 -0.75 4.13 3.75 1avsA1 VAL 45 HB -0.22 0.05 0.13 -0.04 2.12 2.05 1avsA1 VAL 45 HG13 -0.38 -0.01 -0.13 -0.04 0.97 0.41 1avsA1 VAL 45 HG23 -0.45 0.01 0.07 -0.04 0.95 0.54 1avsA1 MET 46 H 0.03 0.52 -0.22 -0.55 8.47 8.25 1avsA1 MET 46 HA 0.03 0.01 0.38 -0.75 4.52 4.19 1avsA1 MET 46 HB2 0.04 0.08 0.07 -0.04 2.15 2.29 1avsA1 MET 46 HB3 0.04 -0.09 -0.07 -0.04 2.03 1.87 1avsA1 MET 46 HG2 0.09 -0.02 -0.01 -0.04 2.63 2.65 1avsA1 MET 46 HG3 0.12 0.14 0.03 -0.04 2.56 2.82 1avsA1 MET 46 HE3 0.09 -0.01 -0.08 -0.04 2.10 2.05 1avsA1 ARG 47 H 0.00 0.45 -0.30 -0.55 8.46 8.06 1avsA1 ARG 47 HA 0.00 0.46 0.49 -0.75 4.34 4.53 1avsA1 ARG 47 HB2 -0.01 0.08 0.21 -0.04 1.90 2.14 1avsA1 ARG 47 HB3 -0.00 -0.10 0.08 -0.04 1.80 1.73 1avsA1 ARG 47 HG2 0.00 0.43 0.20 -0.04 1.67 2.27 1avsA1 ARG 47 HG3 0.01 0.03 0.07 -0.04 1.67 1.74 1avsA1 ARG 47 HD2 0.00 -0.06 0.01 -0.04 3.22 3.13 1avsA1 ARG 47 HD3 0.00 -0.05 0.04 -0.04 3.22 3.17 1avsA1 MET 48 H -0.03 0.34 -0.24 -0.55 8.47 7.99 1avsA1 MET 48 HA -0.02 -0.01 0.35 -0.75 4.52 4.08 1avsA1 MET 48 HB2 -0.06 0.15 0.13 -0.04 2.15 2.33 1avsA1 MET 48 HB3 -0.04 -0.09 0.13 -0.04 2.03 1.99 1avsA1 MET 48 HG2 -0.04 0.22 0.15 -0.04 2.63 2.91 1avsA1 MET 48 HG3 -0.08 -0.09 0.03 -0.04 2.56 2.38 1avsA1 MET 48 HE3 -0.05 -0.01 0.02 -0.04 2.10 2.02 1avsA1 LEU 49 H -0.01 0.30 -0.85 -0.55 8.37 7.26 1avsA1 LEU 49 HA -0.00 0.21 0.86 -0.75 4.35 4.66 1avsA1 LEU 49 HB2 0.02 0.00 0.17 -0.04 1.64 1.79 1avsA1 LEU 49 HB3 0.02 -0.08 0.23 -0.04 1.64 1.77 1avsA1 LEU 49 HG -0.02 0.15 -0.07 -0.04 1.64 1.66 1avsA1 LEU 49 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.87 1avsA1 LEU 49 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1avsA1 GLY 50 H -0.00 0.50 -0.63 -0.55 8.43 7.75 1avsA1 GLY 50 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 1avsA1 GLY 50 HA3 0.00 0.03 0.55 -0.51 4.01 4.08 1avsA1 GLN 51 H 0.01 0.24 -0.48 -0.55 8.47 7.70 1avsA1 GLN 51 HA 0.01 0.15 0.59 -0.75 4.36 4.35 1avsA1 GLN 51 HB2 0.02 -0.04 -0.05 -0.04 2.15 2.04 1avsA1 GLN 51 HB3 0.01 -0.16 0.08 -0.04 2.02 1.92 1avsA1 GLN 51 HG2 0.02 -0.06 -0.00 -0.04 2.40 2.32 1avsA1 GLN 51 HG3 0.01 0.06 -0.04 -0.04 2.39 2.38 1avsA1 GLN 51 HE21 0.04 -0.03 0.02 -0.04 6.97 6.95 1avsA1 GLN 51 HE22 0.02 -0.03 0.01 -0.04 7.69 7.66 1avsA1 ASN 52 H 0.01 0.05 0.04 -0.55 8.53 8.08 1avsA1 ASN 52 HA 0.01 0.21 0.71 -0.75 4.76 4.94 1avsA1 ASN 52 HB2 0.01 0.11 -0.04 -0.04 2.88 2.91 1avsA1 ASN 52 HB3 0.01 -0.06 0.17 -0.04 2.79 2.87 1avsA1 ASN 52 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 1avsA1 ASN 52 HD22 0.00 -0.03 0.06 -0.04 7.74 7.74 1avsA1 PRO 53 HA 0.01 0.04 0.40 -0.51 4.44 4.37 1avsA1 PRO 53 HB2 0.02 0.01 -0.10 -0.04 2.28 2.17 1avsA1 PRO 53 HB3 0.02 0.00 0.00 -0.04 2.02 2.00 1avsA1 PRO 53 HG2 0.03 0.02 -0.04 -0.04 2.03 1.99 1avsA1 PRO 53 HG3 0.03 0.05 -0.08 -0.04 2.03 1.98 1avsA1 PRO 53 HD2 0.02 0.15 0.02 -0.04 3.68 3.82 1avsA1 PRO 53 HD3 0.02 0.17 -0.50 -0.04 3.65 3.30 1avsA1 THR 54 H 0.01 0.02 0.22 -0.55 8.28 7.98 1avsA1 THR 54 HA 0.01 0.28 0.70 -0.75 4.39 4.62 1avsA1 THR 54 HB 0.01 -0.12 0.09 -0.04 4.32 4.26 1avsA1 THR 54 HG23 0.01 0.07 0.06 -0.04 1.22 1.31 1avsA1 LYS 55 H 0.01 0.24 0.16 -0.55 8.42 8.28 1avsA1 LYS 55 HA 0.01 0.11 0.34 -0.75 4.32 4.02 1avsA1 LYS 55 HB2 0.01 0.05 0.18 -0.04 1.87 2.07 1avsA1 LYS 55 HB3 0.01 0.04 0.00 -0.04 1.79 1.80 1avsA1 LYS 55 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 1avsA1 LYS 55 HG3 0.01 0.06 0.03 -0.04 1.46 1.51 1avsA1 LYS 55 HD2 0.01 -0.09 0.15 -0.04 1.69 1.72 1avsA1 LYS 55 HD3 0.01 -0.04 0.03 -0.04 1.68 1.65 1avsA1 LYS 55 HE2 0.01 0.05 0.01 -0.04 2.99 3.01 1avsA1 LYS 55 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1avsA1 GLU 56 H 0.01 0.11 -0.19 -0.55 8.60 7.98 1avsA1 GLU 56 HA 0.01 0.12 0.37 -0.75 4.29 4.02 1avsA1 GLU 56 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 1avsA1 GLU 56 HB3 0.01 0.09 -0.31 -0.04 1.99 1.73 1avsA1 GLU 56 HG2 0.00 0.06 -0.06 -0.04 2.34 2.30 1avsA1 GLU 56 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 1avsA1 GLU 57 H 0.01 0.07 -0.13 -0.55 8.60 8.00 1avsA1 GLU 57 HA 0.01 0.12 0.53 -0.75 4.29 4.19 1avsA1 GLU 57 HB2 0.01 0.06 0.18 -0.04 2.09 2.30 1avsA1 GLU 57 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 1avsA1 GLU 57 HG2 0.01 0.09 0.05 -0.04 2.34 2.44 1avsA1 GLU 57 HG3 0.01 -0.09 0.07 -0.04 2.34 2.29 1avsA1 LEU 58 H 0.01 0.44 -0.20 -0.55 8.37 8.08 1avsA1 LEU 58 HA 0.02 0.07 0.32 -0.75 4.35 4.01 1avsA1 LEU 58 HB2 0.02 0.07 0.08 -0.04 1.64 1.76 1avsA1 LEU 58 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.53 1avsA1 LEU 58 HG 0.02 0.05 -0.12 -0.04 1.64 1.55 1avsA1 LEU 58 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 1avsA1 LEU 58 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 1avsA1 ASP 59 H 0.01 0.54 -0.20 -0.55 8.40 8.20 1avsA1 ASP 59 HA 0.01 -0.01 0.45 -0.75 4.63 4.32 1avsA1 ASP 59 HB2 0.01 0.05 0.25 -0.04 2.71 2.98 1avsA1 ASP 59 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 1avsA1 ALA 60 H 0.01 0.59 -0.14 -0.55 8.40 8.31 1avsA1 ALA 60 HA -0.00 0.01 0.37 -0.75 4.34 3.97 1avsA1 ALA 60 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1avsA1 ILE 61 H 0.01 0.45 -0.28 -0.55 8.25 7.88 1avsA1 ILE 61 HA -0.00 0.06 0.36 -0.75 4.18 3.84 1avsA1 ILE 61 HB 0.01 0.11 0.12 -0.04 1.89 2.10 1avsA1 ILE 61 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 1avsA1 ILE 61 HG13 0.01 0.09 0.01 -0.04 1.21 1.28 1avsA1 ILE 61 HG23 0.00 -0.02 -0.20 -0.04 0.93 0.68 1avsA1 ILE 61 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.75 1avsA1 ILE 62 H 0.01 0.47 -0.12 -0.55 8.25 8.06 1avsA1 ILE 62 HA 0.00 0.06 0.57 -0.75 4.18 4.05 1avsA1 ILE 62 HB 0.01 0.12 0.09 -0.04 1.89 2.06 1avsA1 ILE 62 HG12 0.02 -0.05 -0.11 -0.04 1.49 1.31 1avsA1 ILE 62 HG13 0.02 0.15 -0.01 -0.04 1.21 1.33 1avsA1 ILE 62 HG23 0.01 0.01 -0.42 -0.04 0.93 0.49 1avsA1 ILE 62 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1avsA1 GLU 63 H 0.00 0.64 -0.14 -0.55 8.60 8.55 1avsA1 GLU 63 HA -0.00 -0.06 0.42 -0.75 4.29 3.90 1avsA1 GLU 63 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 1avsA1 GLU 63 HB3 -0.00 0.10 0.12 -0.04 1.99 2.16 1avsA1 GLU 63 HG2 -0.01 0.04 -0.19 -0.04 2.34 2.14 1avsA1 GLU 63 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1avsA1 GLU 64 H -0.01 0.32 -0.51 -0.55 8.60 7.85 1avsA1 GLU 64 HA -0.02 0.04 0.47 -0.75 4.29 4.03 1avsA1 GLU 64 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.11 1avsA1 GLU 64 HB3 -0.02 0.13 0.09 -0.04 1.99 2.14 1avsA1 GLU 64 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.23 1avsA1 GLU 64 HG3 -0.04 -0.01 -0.19 -0.04 2.34 2.06 1avsA1 VAL 65 H -0.02 0.41 -0.27 -0.55 8.24 7.81 1avsA1 VAL 65 HA -0.04 0.24 1.00 -0.75 4.13 4.57 1avsA1 VAL 65 HB -0.06 -0.05 0.14 -0.04 2.12 2.11 1avsA1 VAL 65 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.73 1avsA1 VAL 65 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1avsA1 ASP 66 H -0.01 0.36 -0.12 -0.55 8.40 8.08 1avsA1 ASP 66 HA -0.00 -0.02 0.60 -0.75 4.63 4.45 1avsA1 ASP 66 HB2 0.00 0.20 -0.07 -0.04 2.71 2.79 1avsA1 ASP 66 HB3 -0.00 0.11 0.17 -0.04 2.70 2.93 1avsA1 GLU 67 H -0.02 0.25 0.22 -0.55 8.60 8.51 1avsA1 GLU 67 HA -0.01 0.21 0.36 -0.75 4.29 4.09 1avsA1 GLU 67 HB2 -0.02 -0.07 0.07 -0.04 2.09 2.03 1avsA1 GLU 67 HB3 -0.02 0.03 0.12 -0.04 1.99 2.08 1avsA1 GLU 67 HG2 -0.03 0.12 -0.01 -0.04 2.34 2.38 1avsA1 GLU 67 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.28 1avsA1 ASP 68 H -0.00 -0.02 -0.13 -0.55 8.40 7.70 1avsA1 ASP 68 HA -0.00 0.29 0.92 -0.75 4.63 5.08 1avsA1 ASP 68 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 1avsA1 ASP 68 HB3 0.00 0.02 -0.01 -0.04 2.70 2.67 1avsA1 GLY 69 H -0.00 0.24 -0.21 -0.55 8.43 7.91 1avsA1 GLY 69 HA2 0.00 0.06 0.29 -0.51 4.01 3.85 1avsA1 GLY 69 HA3 0.00 0.15 0.39 -0.51 4.01 4.04 1avsA1 SER 70 H 0.01 -0.04 -0.21 -0.55 8.46 7.68 1avsA1 SER 70 HA 0.01 0.26 0.51 -0.75 4.49 4.51 1avsA1 SER 70 HB2 0.02 0.04 0.05 -0.04 3.95 4.01 1avsA1 SER 70 HB3 0.02 0.05 -0.01 -0.04 3.93 3.94 1avsA1 GLY 71 H 0.01 0.03 -0.26 -0.55 8.43 7.66 1avsA1 GLY 71 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 1avsA1 GLY 71 HA3 0.01 0.15 0.51 -0.51 4.01 4.16 1avsA1 THR 72 H 0.02 0.04 -0.26 -0.55 8.28 7.52 1avsA1 THR 72 HA 0.03 0.25 0.82 -0.75 4.39 4.73 1avsA1 THR 72 HB 0.04 -0.03 -0.28 -0.04 4.32 4.01 1avsA1 THR 72 HG23 0.02 0.01 -0.37 -0.04 1.22 0.84 1avsA1 ILE 73 H 0.05 0.56 0.26 -0.55 8.25 8.57 1avsA1 ILE 73 HA 0.06 0.18 0.99 -0.75 4.18 4.66 1avsA1 ILE 73 HB 0.10 -0.06 0.17 -0.04 1.89 2.05 1avsA1 ILE 73 HG12 0.03 0.07 -0.16 -0.04 1.49 1.39 1avsA1 ILE 73 HG13 0.03 -0.07 -0.16 -0.04 1.21 0.98 1avsA1 ILE 73 HG23 0.17 0.05 -0.20 -0.04 0.93 0.91 1avsA1 ILE 73 HD13 0.02 0.02 -0.09 -0.04 0.88 0.78 1avsA1 ASP 74 H 0.07 0.10 0.18 -0.55 8.40 8.20 1avsA1 ASP 74 HA 0.23 0.33 0.86 -0.75 4.63 5.30 1avsA1 ASP 74 HB2 0.06 0.08 0.24 -0.04 2.71 3.05 1avsA1 ASP 74 HB3 0.07 0.07 0.08 -0.04 2.70 2.89 1avsA1 PHE 75 H -0.09 0.29 0.20 -0.55 8.34 8.18 1avsA1 PHE 75 HA -0.80 0.14 0.36 -0.75 4.62 3.57 1avsA1 PHE 75 HB2 -0.94 0.09 0.11 -0.04 3.15 2.37 1avsA1 PHE 75 HB3 -0.30 -0.01 0.10 -0.04 3.06 2.81 1avsA1 PHE 75 HD2 -0.52 0.01 -0.06 -0.04 7.28 6.66 1avsA1 PHE 75 HE2 0.11 0.06 -0.25 -0.04 7.38 7.26 1avsA1 PHE 75 HZ 0.15 0.09 -0.03 -0.04 7.32 7.49 1avsA1 GLU 76 H -0.04 0.12 -0.02 -0.55 8.60 8.12 1avsA1 GLU 76 HA -0.24 0.11 0.57 -0.75 4.29 3.97 1avsA1 GLU 76 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.10 1avsA1 GLU 76 HB3 -0.06 0.07 0.09 -0.04 1.99 2.05 1avsA1 GLU 76 HG2 0.04 -0.07 0.09 -0.04 2.34 2.36 1avsA1 GLU 76 HG3 0.01 0.08 0.06 -0.04 2.34 2.44 1avsA1 GLU 77 H -0.05 0.03 -0.21 -0.55 8.60 7.82 1avsA1 GLU 77 HA -0.08 0.10 0.46 -0.75 4.29 4.02 1avsA1 GLU 77 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 1avsA1 GLU 77 HB3 -0.03 0.30 0.18 -0.04 1.99 2.40 1avsA1 GLU 77 HG2 -0.02 0.05 0.16 -0.04 2.34 2.49 1avsA1 GLU 77 HG3 -0.02 -0.12 0.11 -0.04 2.34 2.28 1avsA1 PHE 78 H -0.00 0.33 -0.38 -0.55 8.34 7.73 1avsA1 PHE 78 HA -0.17 0.05 0.42 -0.75 4.62 4.17 1avsA1 PHE 78 HB2 0.02 0.06 -0.02 -0.04 3.15 3.16 1avsA1 PHE 78 HB3 -0.36 0.10 0.14 -0.04 3.06 2.89 1avsA1 PHE 78 HD2 -0.13 -0.01 -0.12 -0.04 7.28 6.98 1avsA1 PHE 78 HE2 -0.16 0.04 -0.04 -0.04 7.38 7.18 1avsA1 PHE 78 HZ 0.04 0.01 -0.09 -0.04 7.32 7.24 1avsA1 LEU 79 H -0.44 0.53 -0.02 -0.55 8.37 7.89 1avsA1 LEU 79 HA -0.48 0.05 0.44 -0.75 4.35 3.61 1avsA1 LEU 79 HB2 -0.28 0.04 0.17 -0.04 1.64 1.53 1avsA1 LEU 79 HB3 -0.17 -0.06 -0.03 -0.04 1.64 1.34 1avsA1 LEU 79 HG -1.18 0.17 0.07 -0.04 1.64 0.66 1avsA1 LEU 79 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 1avsA1 LEU 79 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.80 1avsA1 VAL 80 H -0.21 0.51 -0.06 -0.55 8.24 7.93 1avsA1 VAL 80 HA -0.16 -0.08 0.33 -0.75 4.13 3.47 1avsA1 VAL 80 HB -0.13 0.16 0.15 -0.04 2.12 2.26 1avsA1 VAL 80 HG13 -0.11 -0.00 -0.07 -0.04 0.97 0.74 1avsA1 VAL 80 HG23 -0.11 0.03 0.11 -0.04 0.95 0.94 1avsA1 MET 81 H -0.26 0.46 -0.31 -0.55 8.47 7.81 1avsA1 MET 81 HA -0.17 0.05 0.45 -0.75 4.52 4.09 1avsA1 MET 81 HB2 -0.16 -0.03 0.08 -0.04 2.15 1.99 1avsA1 MET 81 HB3 -0.28 0.12 0.15 -0.04 2.03 1.98 1avsA1 MET 81 HG2 -0.46 0.04 -0.27 -0.04 2.63 1.90 1avsA1 MET 81 HG3 -0.22 -0.03 -0.01 -0.04 2.56 2.27 1avsA1 MET 81 HE3 -0.24 -0.01 -0.06 -0.04 2.10 1.75 1avsA1 MET 82 H -0.41 0.53 -0.37 -0.55 8.47 7.66 1avsA1 MET 82 HA -0.27 0.17 0.94 -0.75 4.52 4.61 1avsA1 MET 82 HB2 -1.09 0.02 0.13 -0.04 2.15 1.17 1avsA1 MET 82 HB3 -0.59 -0.05 0.08 -0.04 2.03 1.43 1avsA1 MET 82 HG2 -0.41 0.09 -0.11 -0.04 2.63 2.15 1avsA1 MET 82 HG3 -0.81 0.05 -0.28 -0.04 2.56 1.48 1avsA1 MET 82 HE3 -0.24 0.00 -0.07 -0.04 2.10 1.75 1avsA1 VAL 83 H -0.19 0.68 0.18 -0.55 8.24 8.36 1avsA1 VAL 83 HA 0.08 0.04 0.39 -0.75 4.13 3.88 1avsA1 VAL 83 HB -0.12 0.01 0.13 -0.04 2.12 2.10 1avsA1 VAL 83 HG13 -0.30 -0.00 -0.13 -0.04 0.97 0.49 1avsA1 VAL 83 HG23 0.11 -0.00 0.03 -0.04 0.95 1.04 1avsA1 ARG 84 H -0.14 0.64 0.03 -0.55 8.46 8.44 1avsA1 ARG 84 HA -0.11 -0.05 0.28 -0.75 4.34 3.71 1avsA1 ARG 84 HB2 -0.09 -0.07 0.08 -0.04 1.90 1.78 1avsA1 ARG 84 HB3 -0.12 0.32 0.17 -0.04 1.80 2.13 1avsA1 ARG 84 HG2 -0.10 0.14 -0.23 -0.04 1.67 1.43 1avsA1 ARG 84 HG3 -0.07 -0.02 -0.46 -0.04 1.67 1.08 1avsA1 ARG 84 HD2 -0.08 0.01 -0.06 -0.04 3.22 3.05 1avsA1 ARG 84 HD3 -0.06 -0.04 -0.06 -0.04 3.22 3.03 1avsA1 GLN 85 H -0.09 0.04 -1.27 -0.55 8.47 6.60 1avsA1 GLN 85 HA -0.04 0.02 0.40 -0.75 4.36 3.99 1avsA1 GLN 85 HB2 -0.11 0.21 0.19 -0.04 2.15 2.39 1avsA1 GLN 85 HB3 -0.05 0.06 0.13 -0.04 2.02 2.12 1avsA1 GLN 85 HG2 -0.04 -0.04 0.06 -0.04 2.40 2.35 1avsA1 GLN 85 HG3 -0.05 -0.05 0.05 -0.04 2.39 2.30 1avsA1 GLN 85 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1avsA1 GLN 85 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.64 1avsA1 MET 86 H 0.03 0.44 0.05 -0.55 8.47 8.44 1avsA1 MET 86 HA 0.07 0.04 0.56 -0.75 4.52 4.44 1avsA1 MET 86 HB2 0.22 0.02 0.17 -0.04 2.15 2.51 1avsA1 MET 86 HB3 0.17 -0.07 0.03 -0.04 2.03 2.12 1avsA1 MET 86 HG2 0.12 -0.04 -0.00 -0.04 2.63 2.67 1avsA1 MET 86 HG3 0.10 0.20 0.04 -0.04 2.56 2.85 1avsA1 MET 86 HE3 0.15 -0.01 -0.03 -0.04 2.10 2.16 1avsA1 LYS 87 H 0.02 0.48 -0.13 -0.55 8.42 8.23 1avsA1 LYS 87 HA 0.09 0.02 0.24 -0.75 4.32 3.92 1avsA1 LYS 87 HB2 -0.06 0.12 0.01 -0.04 1.87 1.89 1avsA1 LYS 87 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.71 1avsA1 LYS 87 HG2 -0.09 -0.02 -0.03 -0.04 1.46 1.27 1avsA1 LYS 87 HG3 -0.23 0.02 -0.07 -0.04 1.46 1.13 1avsA1 LYS 87 HD2 -0.22 -0.01 -0.09 -0.04 1.69 1.32 1avsA1 LYS 87 HD3 -0.15 0.01 -0.02 -0.04 1.68 1.48 1avsA1 LYS 87 HE2 -0.28 -0.00 -0.03 -0.04 2.99 2.64 1avsA1 LYS 87 HE3 -0.90 -0.00 -0.06 -0.04 2.99 1.99