============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 10 0.900 -25.901 -8.638 -0.441 -99.200 -91.000 TYR 16 0.840 -13.916 3.717 5.397 -99.200 -91.000 HIS 20 0.900 -10.694 11.675 -7.307 -99.200 -91.000 PHE 25 1.000 -13.836 1.094 -2.757 -99.200 -91.000 HIS 34 0.900 -11.662 2.429 -6.612 -99.200 -91.000 PHE 35 1.000 -7.583 8.628 -6.404 -99.200 -91.000 TYR 38 0.840 -10.357 -0.110 -10.902 -99.200 -91.000 HIS 39 0.900 -10.178 7.196 -9.360 -99.200 -91.000 PHE 43 1.000 -2.337 -1.309 -4.842 -99.200 -91.000 PHE 48 1.000 2.166 -13.089 -9.263 -99.200 -91.000 PHE 57 1.000 -1.169 -19.210 -2.810 -99.200 -91.000 HIS 66 0.900 0.121 -23.492 -2.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6hA7 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 1x6hA7 GLY 1 HA3 0.00 -0.12 0.23 -0.51 4.01 3.62 1x6hA7 SER 2 H 0.00 0.04 0.09 -0.55 8.46 8.04 1x6hA7 SER 2 HA 0.00 0.21 0.73 -0.75 4.49 4.68 1x6hA7 SER 2 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.88 1x6hA7 SER 2 HB3 0.00 -0.06 0.05 -0.04 3.93 3.89 1x6hA7 SER 3 H 0.01 0.17 0.05 -0.55 8.46 8.13 1x6hA7 SER 3 HA 0.01 0.24 0.91 -0.75 4.49 4.90 1x6hA7 SER 3 HB2 0.01 -0.01 0.19 -0.04 3.95 4.10 1x6hA7 SER 3 HB3 0.01 -0.02 0.08 -0.04 3.93 3.95 1x6hA7 GLY 4 H 0.01 0.28 -0.12 -0.55 8.43 8.05 1x6hA7 GLY 4 HA2 0.01 0.14 0.47 -0.51 4.01 4.12 1x6hA7 GLY 4 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 1x6hA7 SER 5 H 0.01 0.38 -0.64 -0.55 8.46 7.66 1x6hA7 SER 5 HA 0.01 0.08 0.36 -0.75 4.49 4.18 1x6hA7 SER 5 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1x6hA7 SER 5 HB3 0.01 0.02 0.01 -0.04 3.93 3.92 1x6hA7 SER 6 H 0.01 0.12 -0.17 -0.55 8.46 7.87 1x6hA7 SER 6 HA 0.00 0.18 0.91 -0.75 4.49 4.83 1x6hA7 SER 6 HB2 -0.00 -0.05 -0.01 -0.04 3.95 3.85 1x6hA7 SER 6 HB3 0.00 -0.01 0.17 -0.04 3.93 4.06 1x6hA7 GLY 7 H 0.01 0.21 -0.10 -0.55 8.43 8.00 1x6hA7 GLY 7 HA2 0.01 -0.02 0.26 -0.51 4.01 3.75 1x6hA7 GLY 7 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 1x6hA7 ARG 8 H 0.01 0.05 0.15 -0.55 8.46 8.12 1x6hA7 ARG 8 HA 0.02 0.15 0.63 -0.75 4.34 4.39 1x6hA7 ARG 8 HB2 0.01 0.01 0.01 -0.04 1.90 1.89 1x6hA7 ARG 8 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 1x6hA7 ARG 8 HG2 -0.01 -0.05 0.12 -0.04 1.67 1.69 1x6hA7 ARG 8 HG3 -0.01 -0.01 -0.15 -0.04 1.67 1.46 1x6hA7 ARG 8 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 1x6hA7 ARG 8 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 1x6hA7 THR 9 H 0.03 0.17 0.14 -0.55 8.28 8.07 1x6hA7 THR 9 HA 0.08 0.18 0.90 -0.75 4.39 4.80 1x6hA7 THR 9 HB 0.01 -0.00 -0.05 -0.04 4.32 4.25 1x6hA7 THR 9 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 1x6hA7 HIS 10 H 0.18 0.25 0.04 -0.55 8.41 8.33 1x6hA7 HIS 10 HA -0.01 0.15 0.92 -0.75 4.63 4.94 1x6hA7 HIS 10 HB2 -0.02 0.02 -0.02 -0.04 3.26 3.21 1x6hA7 HIS 10 HB3 -0.02 -0.00 -0.13 -0.04 3.20 3.00 1x6hA7 HIS 10 HD2 -0.01 0.03 0.08 -0.04 6.97 7.02 1x6hA7 HIS 10 HE1 -0.01 0.00 0.02 -0.04 7.75 7.72 1x6hA7 THR 11 H -0.02 0.27 0.01 -0.55 8.28 7.99 1x6hA7 THR 11 HA -0.15 0.11 0.63 -0.75 4.39 4.22 1x6hA7 THR 11 HB -0.14 0.10 -0.12 -0.04 4.32 4.12 1x6hA7 THR 11 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.05 1x6hA7 GLY 12 H -0.05 0.16 0.12 -0.55 8.43 8.11 1x6hA7 GLY 12 HA2 -0.01 0.03 0.33 -0.51 4.01 3.84 1x6hA7 GLY 12 HA3 -0.01 0.13 0.76 -0.51 4.01 4.38 1x6hA7 GLU 13 H 0.01 0.26 0.23 -0.55 8.60 8.55 1x6hA7 GLU 13 HA 0.00 0.14 0.61 -0.75 4.29 4.28 1x6hA7 GLU 13 HB2 -0.00 0.01 -0.05 -0.04 2.09 2.01 1x6hA7 GLU 13 HB3 -0.00 0.09 -0.17 -0.04 1.99 1.87 1x6hA7 GLU 13 HG2 -0.01 0.03 -0.09 -0.04 2.34 2.24 1x6hA7 GLU 13 HG3 0.00 -0.08 0.01 -0.04 2.34 2.22 1x6hA7 LYS 14 H 0.01 0.21 -0.01 -0.55 8.42 8.07 1x6hA7 LYS 14 HA 0.10 0.22 0.89 -0.75 4.32 4.77 1x6hA7 LYS 14 HB2 -0.00 0.04 -0.02 -0.04 1.87 1.85 1x6hA7 LYS 14 HB3 0.09 0.01 -0.40 -0.04 1.79 1.45 1x6hA7 LYS 14 HG2 0.05 -0.12 -0.29 -0.04 1.46 1.06 1x6hA7 LYS 14 HG3 0.02 -0.02 -0.42 -0.04 1.46 1.00 1x6hA7 LYS 14 HD2 -0.06 0.04 -0.16 -0.04 1.69 1.48 1x6hA7 LYS 14 HD3 -0.12 0.03 -0.51 -0.04 1.68 1.04 1x6hA7 LYS 14 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.87 1x6hA7 LYS 14 HE3 -0.05 0.06 -0.07 -0.04 2.99 2.89 1x6hA7 PRO 15 HA -0.08 0.10 0.38 -0.51 4.44 4.32 1x6hA7 PRO 15 HB2 -0.40 0.02 -0.01 -0.04 2.28 1.85 1x6hA7 PRO 15 HB3 -0.14 0.03 0.07 -0.04 2.02 1.93 1x6hA7 PRO 15 HG2 -0.57 -0.00 0.05 -0.04 2.03 1.47 1x6hA7 PRO 15 HG3 -0.10 0.05 0.07 -0.04 2.03 2.01 1x6hA7 PRO 15 HD2 0.18 0.11 0.32 -0.04 3.68 4.25 1x6hA7 PRO 15 HD3 0.02 0.22 -0.00 -0.04 3.65 3.84 1x6hA7 TYR 16 H 0.19 0.19 -0.28 -0.55 8.29 7.84 1x6hA7 TYR 16 HA 0.06 0.14 0.69 -0.75 4.56 4.69 1x6hA7 TYR 16 HB2 0.15 0.14 0.17 -0.04 3.06 3.47 1x6hA7 TYR 16 HB3 0.08 -0.02 -0.02 -0.04 2.98 2.98 1x6hA7 TYR 16 HD2 0.04 0.15 -0.00 -0.04 7.15 7.29 1x6hA7 TYR 16 HE2 0.01 0.10 -0.00 -0.04 6.85 6.92 1x6hA7 ALA 17 H 0.09 0.30 0.12 -0.55 8.40 8.36 1x6hA7 ALA 17 HA 0.11 0.17 1.15 -0.75 4.34 5.02 1x6hA7 ALA 17 HB3 0.03 0.03 0.00 -0.04 1.41 1.43 1x6hA7 CYS 18 H 0.22 0.40 0.20 -0.55 8.50 8.77 1x6hA7 CYS 18 HA 0.21 -0.05 0.38 -0.75 4.58 4.36 1x6hA7 CYS 18 HB2 0.33 0.01 0.09 -0.04 2.97 3.36 1x6hA7 CYS 18 HB3 0.23 -0.03 0.02 -0.04 2.97 3.15 1x6hA7 SER 19 H 0.23 -0.00 0.25 -0.55 8.46 8.39 1x6hA7 SER 19 HA 0.12 0.26 0.76 -0.75 4.49 4.87 1x6hA7 SER 19 HB2 0.12 0.04 0.12 -0.04 3.95 4.20 1x6hA7 SER 19 HB3 0.27 -0.09 0.16 -0.04 3.93 4.23 1x6hA7 HIS 20 H 0.48 -0.04 0.14 -0.55 8.41 8.45 1x6hA7 HIS 20 HA 0.01 0.10 0.41 -0.75 4.63 4.39 1x6hA7 HIS 20 HB2 -0.26 -0.08 0.10 -0.04 3.26 2.98 1x6hA7 HIS 20 HB3 -0.40 0.06 0.05 -0.04 3.20 2.86 1x6hA7 HIS 20 HD2 -0.34 0.05 0.04 -0.04 6.97 6.67 1x6hA7 HIS 20 HE1 0.08 0.01 0.03 -0.04 7.75 7.82 1x6hA7 CYS 21 H 0.28 -0.04 -0.43 -0.55 8.50 7.76 1x6hA7 CYS 21 HA 0.13 0.26 0.74 -0.75 4.58 4.95 1x6hA7 CYS 21 HB2 0.11 -0.04 0.06 -0.04 2.97 3.06 1x6hA7 CYS 21 HB3 0.28 0.06 -0.18 -0.04 2.97 3.09 1x6hA7 ASP 22 H 0.05 0.14 0.02 -0.55 8.40 8.06 1x6hA7 ASP 22 HA 0.02 0.30 0.72 -0.75 4.63 4.93 1x6hA7 ASP 22 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 1x6hA7 ASP 22 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.82 1x6hA7 LYS 23 H 0.02 0.27 -0.49 -0.55 8.42 7.67 1x6hA7 LYS 23 HA -0.23 0.21 0.93 -0.75 4.32 4.47 1x6hA7 LYS 23 HB2 -0.13 -0.07 -0.03 -0.04 1.87 1.60 1x6hA7 LYS 23 HB3 -0.64 0.05 -0.03 -0.04 1.79 1.13 1x6hA7 LYS 23 HG2 -0.09 -0.04 -0.32 -0.04 1.46 0.97 1x6hA7 LYS 23 HG3 -0.09 -0.00 -0.09 -0.04 1.46 1.24 1x6hA7 LYS 23 HD2 -0.36 0.01 0.01 -0.04 1.69 1.31 1x6hA7 LYS 23 HD3 -0.21 0.06 0.03 -0.04 1.68 1.51 1x6hA7 LYS 23 HE2 -0.09 -0.00 -0.05 -0.04 2.99 2.80 1x6hA7 LYS 23 HE3 -0.17 -0.00 -0.03 -0.04 2.99 2.74 1x6hA7 THR 24 H -0.54 0.21 0.20 -0.55 8.28 7.59 1x6hA7 THR 24 HA -0.11 0.30 1.12 -0.75 4.39 4.94 1x6hA7 THR 24 HB -0.07 0.01 -0.03 -0.04 4.32 4.19 1x6hA7 THR 24 HG23 -0.05 0.06 -0.21 -0.04 1.22 0.97 1x6hA7 PHE 25 H 0.18 0.79 0.27 -0.55 8.34 9.03 1x6hA7 PHE 25 HA -0.02 0.14 0.77 -0.75 4.62 4.75 1x6hA7 PHE 25 HB2 -0.05 -0.03 -0.02 -0.04 3.15 3.01 1x6hA7 PHE 25 HB3 -0.06 -0.07 0.09 -0.04 3.06 2.98 1x6hA7 PHE 25 HD2 -0.06 0.08 -0.13 -0.04 7.28 7.13 1x6hA7 PHE 25 HE2 -0.25 0.01 -0.17 -0.04 7.38 6.93 1x6hA7 PHE 25 HZ -1.63 0.01 -0.13 -0.04 7.32 5.53 1x6hA7 ARG 26 H 0.11 0.23 0.15 -0.55 8.46 8.39 1x6hA7 ARG 26 HA 0.19 0.12 0.65 -0.75 4.34 4.55 1x6hA7 ARG 26 HB2 0.07 0.09 0.19 -0.04 1.90 2.21 1x6hA7 ARG 26 HB3 0.06 0.03 0.07 -0.04 1.80 1.91 1x6hA7 ARG 26 HG2 0.04 0.08 0.04 -0.04 1.67 1.78 1x6hA7 ARG 26 HG3 0.05 -0.13 0.03 -0.04 1.67 1.58 1x6hA7 ARG 26 HD2 0.02 -0.02 -0.09 -0.04 3.22 3.10 1x6hA7 ARG 26 HD3 0.04 -0.03 -0.35 -0.04 3.22 2.84 1x6hA7 GLN 27 H 0.05 0.04 -0.28 -0.55 8.47 7.73 1x6hA7 GLN 27 HA -0.17 0.25 0.97 -0.75 4.36 4.65 1x6hA7 GLN 27 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 1x6hA7 GLN 27 HB3 -0.10 -0.15 0.03 -0.04 2.02 1.76 1x6hA7 GLN 27 HG2 -0.04 0.08 0.08 -0.04 2.40 2.49 1x6hA7 GLN 27 HG3 -0.00 0.05 -0.12 -0.04 2.39 2.28 1x6hA7 GLN 27 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1x6hA7 GLN 27 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.68 1x6hA7 LYS 28 H -0.80 0.29 0.09 -0.55 8.42 7.45 1x6hA7 LYS 28 HA -0.84 0.09 0.30 -0.75 4.32 3.11 1x6hA7 LYS 28 HB2 -0.21 0.06 0.01 -0.04 1.87 1.70 1x6hA7 LYS 28 HB3 -0.65 0.08 0.11 -0.04 1.79 1.30 1x6hA7 LYS 28 HG2 -0.22 -0.14 0.10 -0.04 1.46 1.16 1x6hA7 LYS 28 HG3 -0.14 0.05 -0.11 -0.04 1.46 1.22 1x6hA7 LYS 28 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1x6hA7 LYS 28 HD3 0.01 0.04 0.04 -0.04 1.68 1.72 1x6hA7 LYS 28 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.88 1x6hA7 LYS 28 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1x6hA7 GLN 29 H -0.21 0.09 -0.31 -0.55 8.47 7.50 1x6hA7 GLN 29 HA -0.12 0.09 0.34 -0.75 4.36 3.92 1x6hA7 GLN 29 HB2 -0.07 0.05 0.07 -0.04 2.15 2.16 1x6hA7 GLN 29 HB3 -0.09 -0.05 0.03 -0.04 2.02 1.88 1x6hA7 GLN 29 HG2 -0.06 0.02 -0.32 -0.04 2.40 2.00 1x6hA7 GLN 29 HG3 -0.03 0.01 -0.01 -0.04 2.39 2.33 1x6hA7 GLN 29 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 1x6hA7 GLN 29 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1x6hA7 LEU 30 H -0.16 0.23 -0.23 -0.55 8.37 7.66 1x6hA7 LEU 30 HA -0.16 0.07 0.40 -0.75 4.35 3.91 1x6hA7 LEU 30 HB2 -0.04 0.13 0.21 -0.04 1.64 1.90 1x6hA7 LEU 30 HB3 0.00 0.04 -0.02 -0.04 1.64 1.63 1x6hA7 LEU 30 HG 0.04 0.06 0.04 -0.04 1.64 1.75 1x6hA7 LEU 30 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.84 1x6hA7 LEU 30 HD23 0.12 -0.02 0.07 -0.04 0.89 1.02 1x6hA7 LEU 31 H -0.46 0.33 -0.10 -0.55 8.37 7.59 1x6hA7 LEU 31 HA -1.59 0.02 0.31 -0.75 4.35 2.33 1x6hA7 LEU 31 HB2 -0.18 0.02 -0.03 -0.04 1.64 1.41 1x6hA7 LEU 31 HB3 -0.22 0.08 0.05 -0.04 1.64 1.52 1x6hA7 LEU 31 HG -0.05 0.04 -0.25 -0.04 1.64 1.34 1x6hA7 LEU 31 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 1x6hA7 LEU 31 HD23 0.20 -0.00 -0.23 -0.04 0.89 0.82 1x6hA7 ASP 32 H -0.26 0.35 -0.63 -0.55 8.40 7.31 1x6hA7 ASP 32 HA -0.10 0.05 0.55 -0.75 4.63 4.37 1x6hA7 ASP 32 HB2 -0.12 0.03 0.02 -0.04 2.71 2.60 1x6hA7 ASP 32 HB3 -0.11 0.11 0.16 -0.04 2.70 2.82 1x6hA7 MET 33 H -0.22 0.67 0.14 -0.55 8.47 8.51 1x6hA7 MET 33 HA -0.51 0.05 0.44 -0.75 4.52 3.74 1x6hA7 MET 33 HB2 -1.23 0.00 0.01 -0.04 2.15 0.89 1x6hA7 MET 33 HB3 -0.30 -0.02 0.08 -0.04 2.03 1.76 1x6hA7 MET 33 HG2 -0.20 0.05 0.13 -0.04 2.63 2.57 1x6hA7 MET 33 HG3 -0.25 0.10 -0.06 -0.04 2.56 2.31 1x6hA7 MET 33 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.01 1x6hA7 HIS 34 H -0.23 0.59 -0.20 -0.55 8.41 8.03 1x6hA7 HIS 34 HA -0.09 0.07 0.38 -0.75 4.63 4.23 1x6hA7 HIS 34 HB2 -0.24 -0.01 0.01 -0.04 3.26 2.98 1x6hA7 HIS 34 HB3 -0.62 0.04 0.09 -0.04 3.20 2.67 1x6hA7 HIS 34 HD2 0.05 0.04 -0.09 -0.04 6.97 6.93 1x6hA7 HIS 34 HE1 -0.42 0.02 -0.06 -0.04 7.75 7.25 1x6hA7 PHE 35 H 0.08 0.36 -0.28 -0.55 8.34 7.95 1x6hA7 PHE 35 HA -0.11 -0.04 0.47 -0.75 4.62 4.19 1x6hA7 PHE 35 HB2 0.04 0.05 0.17 -0.04 3.15 3.37 1x6hA7 PHE 35 HB3 -0.05 0.09 0.17 -0.04 3.06 3.23 1x6hA7 PHE 35 HD2 -0.08 -0.00 -0.25 -0.04 7.28 6.91 1x6hA7 PHE 35 HE2 -1.29 -0.01 -0.04 -0.04 7.38 6.00 1x6hA7 PHE 35 HZ -0.24 0.03 -0.01 -0.04 7.32 7.07 1x6hA7 LYS 36 H 0.13 0.41 -0.07 -0.55 8.42 8.33 1x6hA7 LYS 36 HA 0.23 0.01 0.34 -0.75 4.32 4.14 1x6hA7 LYS 36 HB2 0.02 0.08 0.11 -0.04 1.87 2.04 1x6hA7 LYS 36 HB3 0.21 -0.07 0.11 -0.04 1.79 2.00 1x6hA7 LYS 36 HG2 0.12 -0.04 0.05 -0.04 1.46 1.55 1x6hA7 LYS 36 HG3 0.08 -0.02 0.03 -0.04 1.46 1.51 1x6hA7 LYS 36 HD2 0.16 0.01 0.05 -0.04 1.69 1.87 1x6hA7 LYS 36 HD3 0.08 -0.01 0.01 -0.04 1.68 1.71 1x6hA7 LYS 36 HE2 0.13 -0.00 0.01 -0.04 2.99 3.09 1x6hA7 LYS 36 HE3 0.15 -0.05 0.05 -0.04 2.99 3.11 1x6hA7 ARG 37 H -0.09 -0.08 -1.28 -0.55 8.46 6.46 1x6hA7 ARG 37 HA 0.10 0.35 0.83 -0.75 4.34 4.86 1x6hA7 ARG 37 HB2 -0.27 -0.04 -0.01 -0.04 1.90 1.54 1x6hA7 ARG 37 HB3 -0.03 -0.06 0.24 -0.04 1.80 1.91 1x6hA7 ARG 37 HG2 -0.15 -0.03 -0.24 -0.04 1.67 1.21 1x6hA7 ARG 37 HG3 0.03 0.14 -0.03 -0.04 1.67 1.77 1x6hA7 ARG 37 HD2 0.10 -0.06 -0.08 -0.04 3.22 3.14 1x6hA7 ARG 37 HD3 0.11 -0.07 -0.07 -0.04 3.22 3.15 1x6hA7 TYR 38 H -0.05 0.63 0.23 -0.55 8.29 8.55 1x6hA7 TYR 38 HA -0.18 0.11 0.52 -0.75 4.56 4.25 1x6hA7 TYR 38 HB2 -0.80 -0.00 0.23 -0.04 3.06 2.45 1x6hA7 TYR 38 HB3 -0.46 -0.03 0.01 -0.04 2.98 2.46 1x6hA7 TYR 38 HD2 -0.20 0.05 0.05 -0.04 7.15 7.01 1x6hA7 TYR 38 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 1x6hA7 HIS 39 H -0.60 0.10 0.19 -0.55 8.41 7.56 1x6hA7 HIS 39 HA -0.20 0.00 0.35 -0.75 4.63 4.04 1x6hA7 HIS 39 HB2 -1.41 0.12 0.08 -0.04 3.26 2.01 1x6hA7 HIS 39 HB3 -0.74 -0.04 0.08 -0.04 3.20 2.46 1x6hA7 HIS 39 HD2 -0.15 0.06 0.00 -0.04 6.97 6.84 1x6hA7 HIS 39 HE1 0.09 -0.12 -0.05 -0.04 7.75 7.62 1x6hA7 ASP 40 H -0.06 0.19 -1.01 -0.55 8.40 6.97 1x6hA7 ASP 40 HA 0.04 0.15 0.83 -0.75 4.63 4.90 1x6hA7 ASP 40 HB2 0.18 -0.08 -0.19 -0.04 2.71 2.58 1x6hA7 ASP 40 HB3 0.12 0.19 0.11 -0.04 2.70 3.09 1x6hA7 PRO 41 HA -0.01 0.24 0.41 -0.51 4.44 4.57 1x6hA7 PRO 41 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 1x6hA7 PRO 41 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1x6hA7 PRO 41 HG2 0.02 -0.03 0.00 -0.04 2.03 1.98 1x6hA7 PRO 41 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 1x6hA7 PRO 41 HD2 0.04 0.01 0.21 -0.04 3.68 3.90 1x6hA7 PRO 41 HD3 0.01 0.21 0.07 -0.04 3.65 3.89 1x6hA7 ASN 42 H 0.06 -0.04 -0.60 -0.55 8.53 7.40 1x6hA7 ASN 42 HA 0.03 -0.00 0.38 -0.75 4.76 4.42 1x6hA7 ASN 42 HB2 0.10 0.02 0.13 -0.04 2.88 3.08 1x6hA7 ASN 42 HB3 0.06 -0.04 -0.00 -0.04 2.79 2.76 1x6hA7 ASN 42 HD21 0.08 0.01 0.03 -0.04 7.03 7.10 1x6hA7 ASN 42 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 1x6hA7 PHE 43 H 0.20 0.33 0.07 -0.55 8.34 8.39 1x6hA7 PHE 43 HA 0.01 -0.11 0.40 -0.75 4.62 4.17 1x6hA7 PHE 43 HB2 0.02 -0.13 -0.02 -0.04 3.15 2.98 1x6hA7 PHE 43 HB3 0.01 0.17 -0.44 -0.04 3.06 2.76 1x6hA7 PHE 43 HD2 0.01 0.03 -0.38 -0.04 7.28 6.90 1x6hA7 PHE 43 HE2 0.02 -0.05 -0.14 -0.04 7.38 7.16 1x6hA7 PHE 43 HZ 0.02 -0.06 -0.07 -0.04 7.32 7.18 1x6hA7 VAL 44 H -0.31 0.06 0.18 -0.55 8.24 7.62 1x6hA7 VAL 44 HA 0.12 0.26 0.89 -0.75 4.13 4.64 1x6hA7 VAL 44 HB -0.00 0.20 -0.08 -0.04 2.12 2.20 1x6hA7 VAL 44 HG13 -0.06 -0.05 0.09 -0.04 0.97 0.91 1x6hA7 VAL 44 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.75 1x6hA7 PRO 45 HA 0.18 -0.01 0.44 -0.51 4.44 4.54 1x6hA7 PRO 45 HB2 0.10 0.02 -0.04 -0.04 2.28 2.31 1x6hA7 PRO 45 HB3 0.21 -0.01 0.04 -0.04 2.02 2.21 1x6hA7 PRO 45 HG2 0.04 0.02 0.12 -0.04 2.03 2.17 1x6hA7 PRO 45 HG3 0.08 0.03 0.04 -0.04 2.03 2.15 1x6hA7 PRO 45 HD2 0.06 0.16 0.20 -0.04 3.68 4.06 1x6hA7 PRO 45 HD3 0.24 0.19 0.04 -0.04 3.65 4.08 1x6hA7 ALA 46 H 0.08 0.13 0.25 -0.55 8.40 8.30 1x6hA7 ALA 46 HA 0.06 0.05 0.50 -0.75 4.34 4.19 1x6hA7 ALA 46 HB3 0.31 -0.01 0.17 -0.04 1.41 1.84 1x6hA7 ALA 47 H -0.23 0.23 0.19 -0.55 8.40 8.04 1x6hA7 ALA 47 HA 0.02 0.19 0.83 -0.75 4.34 4.62 1x6hA7 ALA 47 HB3 -0.09 0.01 0.07 -0.04 1.41 1.36 1x6hA7 PHE 48 H 0.21 0.44 -0.02 -0.55 8.34 8.42 1x6hA7 PHE 48 HA 0.04 0.20 0.85 -0.75 4.62 4.95 1x6hA7 PHE 48 HB2 0.06 0.01 -0.21 -0.04 3.15 2.97 1x6hA7 PHE 48 HB3 0.00 -0.01 -0.08 -0.04 3.06 2.93 1x6hA7 PHE 48 HD2 0.01 0.11 -0.36 -0.04 7.28 7.00 1x6hA7 PHE 48 HE2 -0.00 0.02 -0.07 -0.04 7.38 7.29 1x6hA7 PHE 48 HZ -0.01 0.03 -0.04 -0.04 7.32 7.27 1x6hA7 VAL 49 H 0.10 0.24 0.02 -0.55 8.24 8.04 1x6hA7 VAL 49 HA 0.30 0.21 1.01 -0.75 4.13 4.90 1x6hA7 VAL 49 HB 0.10 -0.09 -0.09 -0.04 2.12 2.00 1x6hA7 VAL 49 HG13 0.05 0.03 -0.01 -0.04 0.97 1.00 1x6hA7 VAL 49 HG23 0.11 -0.04 -0.61 -0.04 0.95 0.38 1x6hA7 CYS 50 H 0.34 0.67 0.23 -0.55 8.50 9.20 1x6hA7 CYS 50 HA 0.09 0.07 0.27 -0.75 4.58 4.26 1x6hA7 CYS 50 HB2 0.46 0.18 0.18 -0.04 2.97 3.75 1x6hA7 CYS 50 HB3 0.25 -0.49 0.12 -0.04 2.97 2.80 1x6hA7 SER 51 H 0.05 0.01 0.17 -0.55 8.46 8.14 1x6hA7 SER 51 HA 0.05 0.30 0.84 -0.75 4.49 4.92 1x6hA7 SER 51 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 1x6hA7 SER 51 HB3 0.03 0.06 -0.04 -0.04 3.93 3.93 1x6hA7 LYS 52 H 0.03 -0.18 0.08 -0.55 8.42 7.80 1x6hA7 LYS 52 HA 0.01 0.25 0.54 -0.75 4.32 4.37 1x6hA7 LYS 52 HB2 -0.02 -0.18 0.01 -0.04 1.87 1.64 1x6hA7 LYS 52 HB3 -0.00 0.05 -0.50 -0.04 1.79 1.30 1x6hA7 LYS 52 HG2 -0.02 0.17 -0.12 -0.04 1.46 1.46 1x6hA7 LYS 52 HG3 -0.02 -0.13 -0.10 -0.04 1.46 1.17 1x6hA7 LYS 52 HD2 -0.10 -0.13 -0.08 -0.04 1.69 1.34 1x6hA7 LYS 52 HD3 -0.06 -0.10 -0.82 -0.04 1.68 0.66 1x6hA7 LYS 52 HE2 -0.04 -0.17 -0.08 -0.04 2.99 2.66 1x6hA7 LYS 52 HE3 -0.06 0.22 -0.08 -0.04 2.99 3.02 1x6hA7 CYS 53 H 0.10 -0.16 -0.06 -0.55 8.50 7.83 1x6hA7 CYS 53 HA 0.05 0.29 0.77 -0.75 4.58 4.94 1x6hA7 CYS 53 HB2 0.09 0.05 -0.14 -0.04 2.97 2.93 1x6hA7 CYS 53 HB3 0.09 0.04 -0.23 -0.04 2.97 2.83 1x6hA7 GLY 54 H 0.15 -0.23 -0.08 -0.55 8.43 7.72 1x6hA7 GLY 54 HA2 0.09 0.28 0.01 -0.51 4.01 3.88 1x6hA7 GLY 54 HA3 0.07 0.28 0.78 -0.51 4.01 4.63 1x6hA7 LYS 55 H 0.22 -0.18 0.07 -0.55 8.42 7.98 1x6hA7 LYS 55 HA 0.02 0.16 0.57 -0.75 4.32 4.32 1x6hA7 LYS 55 HB2 0.28 -0.12 0.12 -0.04 1.87 2.10 1x6hA7 LYS 55 HB3 -0.25 0.12 -0.07 -0.04 1.79 1.54 1x6hA7 LYS 55 HG2 -0.08 0.07 -0.00 -0.04 1.46 1.41 1x6hA7 LYS 55 HG3 0.05 -0.02 -0.11 -0.04 1.46 1.34 1x6hA7 LYS 55 HD2 0.13 -0.06 -0.02 -0.04 1.69 1.70 1x6hA7 LYS 55 HD3 -0.13 0.04 -0.03 -0.04 1.68 1.52 1x6hA7 LYS 55 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1x6hA7 LYS 55 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 1x6hA7 THR 56 H -0.06 0.15 0.18 -0.55 8.28 8.00 1x6hA7 THR 56 HA 0.15 0.06 0.62 -0.75 4.39 4.47 1x6hA7 THR 56 HB 0.02 0.07 -0.05 -0.04 4.32 4.32 1x6hA7 THR 56 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 1x6hA7 PHE 57 H 0.32 0.34 0.15 -0.55 8.34 8.60 1x6hA7 PHE 57 HA 0.01 0.15 0.93 -0.75 4.62 4.95 1x6hA7 PHE 57 HB2 0.09 0.34 0.15 -0.04 3.15 3.69 1x6hA7 PHE 57 HB3 0.03 -0.18 0.14 -0.04 3.06 3.00 1x6hA7 PHE 57 HD2 -0.01 0.05 -0.07 -0.04 7.28 7.21 1x6hA7 PHE 57 HE2 -0.17 -0.06 -0.05 -0.04 7.38 7.06 1x6hA7 PHE 57 HZ -1.42 -0.01 -0.05 -0.04 7.32 5.81 1x6hA7 THR 58 H 0.18 0.04 0.19 -0.55 8.28 8.14 1x6hA7 THR 58 HA 0.14 0.31 0.85 -0.75 4.39 4.93 1x6hA7 THR 58 HB 0.08 -0.08 0.13 -0.04 4.32 4.41 1x6hA7 THR 58 HG23 0.08 0.01 0.02 -0.04 1.22 1.29 1x6hA7 ARG 59 H 0.13 -0.01 0.15 -0.55 8.46 8.17 1x6hA7 ARG 59 HA 0.00 0.26 0.90 -0.75 4.34 4.75 1x6hA7 ARG 59 HB2 0.01 -0.05 0.09 -0.04 1.90 1.91 1x6hA7 ARG 59 HB3 -0.07 -0.09 0.05 -0.04 1.80 1.66 1x6hA7 ARG 59 HG2 -0.00 0.09 0.00 -0.04 1.67 1.72 1x6hA7 ARG 59 HG3 0.03 -0.03 -0.11 -0.04 1.67 1.53 1x6hA7 ARG 59 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 1x6hA7 ARG 59 HD3 -0.01 0.02 0.02 -0.04 3.22 3.20 1x6hA7 ARG 60 H -0.40 0.20 0.12 -0.55 8.46 7.83 1x6hA7 ARG 60 HA -1.01 0.17 0.40 -0.75 4.34 3.13 1x6hA7 ARG 60 HB2 -1.89 0.10 0.08 -0.04 1.90 0.14 1x6hA7 ARG 60 HB3 -0.55 -0.09 0.16 -0.04 1.80 1.28 1x6hA7 ARG 60 HG2 -0.79 0.00 -0.02 -0.04 1.67 0.82 1x6hA7 ARG 60 HG3 -0.55 0.08 -0.02 -0.04 1.67 1.14 1x6hA7 ARG 60 HD2 -0.28 -0.04 -0.46 -0.04 3.22 2.40 1x6hA7 ARG 60 HD3 -0.16 0.03 -0.12 -0.04 3.22 2.93 1x6hA7 ASN 61 H -0.25 0.13 0.04 -0.55 8.53 7.91 1x6hA7 ASN 61 HA -0.14 0.10 0.33 -0.75 4.76 4.30 1x6hA7 ASN 61 HB2 -0.09 -0.09 0.09 -0.04 2.88 2.75 1x6hA7 ASN 61 HB3 -0.08 0.10 0.00 -0.04 2.79 2.77 1x6hA7 ASN 61 HD21 -0.06 0.04 0.01 -0.04 7.03 6.98 1x6hA7 ASN 61 HD22 -0.06 0.05 0.02 -0.04 7.74 7.71 1x6hA7 THR 62 H -0.09 0.04 -0.27 -0.55 8.28 7.41 1x6hA7 THR 62 HA -0.03 0.07 0.29 -0.75 4.39 3.97 1x6hA7 THR 62 HB 0.04 0.02 0.01 -0.04 4.32 4.35 1x6hA7 THR 62 HG23 0.14 0.02 -0.05 -0.04 1.22 1.29 1x6hA7 MET 63 H -0.19 0.27 -0.47 -0.55 8.47 7.53 1x6hA7 MET 63 HA -0.98 -0.00 0.46 -0.75 4.52 3.24 1x6hA7 MET 63 HB2 -0.32 0.09 0.12 -0.04 2.15 1.99 1x6hA7 MET 63 HB3 -0.22 0.04 0.12 -0.04 2.03 1.94 1x6hA7 MET 63 HG2 -1.26 -0.10 -0.03 -0.04 2.63 1.20 1x6hA7 MET 63 HG3 -0.12 0.22 -0.28 -0.04 2.56 2.34 1x6hA7 MET 63 HE3 0.09 0.06 -0.32 -0.04 2.10 1.89 1x6hA7 ALA 64 H -0.19 0.69 0.09 -0.55 8.40 8.45 1x6hA7 ALA 64 HA -0.09 -0.02 0.32 -0.75 4.34 3.80 1x6hA7 ALA 64 HB3 -0.10 0.00 0.05 -0.04 1.41 1.33 1x6hA7 ARG 65 H -0.09 0.54 -0.31 -0.55 8.46 8.05 1x6hA7 ARG 65 HA -0.05 0.02 0.43 -0.75 4.34 3.99 1x6hA7 ARG 65 HB2 -0.03 0.11 0.06 -0.04 1.90 2.00 1x6hA7 ARG 65 HB3 -0.02 -0.01 -0.00 -0.04 1.80 1.73 1x6hA7 ARG 65 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.57 1x6hA7 ARG 65 HG3 -0.05 0.06 -0.02 -0.04 1.67 1.62 1x6hA7 ARG 65 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 1x6hA7 ARG 65 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 1x6hA7 HIS 66 H -0.04 0.41 -0.06 -0.55 8.41 8.18 1x6hA7 HIS 66 HA -0.02 -0.01 0.37 -0.75 4.63 4.20 1x6hA7 HIS 66 HB2 -0.02 -0.03 0.14 -0.04 3.26 3.31 1x6hA7 HIS 66 HB3 -0.43 0.14 0.32 -0.04 3.20 3.18 1x6hA7 HIS 66 HD2 0.12 0.03 -0.01 -0.04 6.97 7.07 1x6hA7 HIS 66 HE1 0.19 -0.20 -0.01 -0.04 7.75 7.69 1x6hA7 ALA 67 H -0.15 0.57 -0.24 -0.55 8.40 8.04 1x6hA7 ALA 67 HA -0.34 -0.16 0.35 -0.75 4.34 3.44 1x6hA7 ALA 67 HB3 -0.09 0.05 0.07 -0.04 1.41 1.41 1x6hA7 ASP 68 H -0.10 0.30 -0.08 -0.55 8.40 7.97 1x6hA7 ASP 68 HA -0.06 -0.01 0.39 -0.75 4.63 4.20 1x6hA7 ASP 68 HB2 -0.05 -0.01 0.20 -0.04 2.71 2.81 1x6hA7 ASP 68 HB3 -0.05 0.02 0.14 -0.04 2.70 2.78 1x6hA7 ASN 69 H -0.08 0.31 -0.11 -0.55 8.53 8.10 1x6hA7 ASN 69 HA -0.03 0.01 0.47 -0.75 4.76 4.46 1x6hA7 ASN 69 HB2 -0.02 0.05 0.11 -0.04 2.88 2.99 1x6hA7 ASN 69 HB3 0.00 -0.08 0.09 -0.04 2.79 2.76 1x6hA7 ASN 69 HD21 -0.03 0.14 0.07 -0.04 7.03 7.17 1x6hA7 ASN 69 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 1x6hA7 CYS 70 H -0.20 0.31 -0.52 -0.55 8.50 7.54 1x6hA7 CYS 70 HA -0.08 -0.05 0.66 -0.75 4.58 4.35 1x6hA7 CYS 70 HB2 -0.78 0.01 0.01 -0.04 2.97 2.17 1x6hA7 CYS 70 HB3 -0.30 0.08 0.18 -0.04 2.97 2.89 1x6hA7 ALA 71 H -0.02 -0.12 0.25 -0.55 8.40 7.96 1x6hA7 ALA 71 HA -0.03 0.22 0.91 -0.75 4.34 4.69 1x6hA7 ALA 71 HB3 -0.01 0.04 0.09 -0.04 1.41 1.50 1x6hA7 GLY 72 H 0.01 -0.04 0.21 -0.55 8.43 8.06 1x6hA7 GLY 72 HA2 0.02 0.00 -0.11 -0.51 4.01 3.42 1x6hA7 GLY 72 HA3 0.01 0.25 0.59 -0.51 4.01 4.35 1x6hA7 PRO 73 HA 0.04 -0.05 0.47 -0.51 4.44 4.39 1x6hA7 PRO 73 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1x6hA7 PRO 73 HB3 0.03 0.06 0.14 -0.04 2.02 2.21 1x6hA7 PRO 73 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1x6hA7 PRO 73 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 1x6hA7 PRO 73 HD2 0.02 0.14 0.25 -0.04 3.68 4.05 1x6hA7 PRO 73 HD3 0.03 0.43 0.34 -0.04 3.65 4.41 1x6hA7 ASP 74 H 0.03 0.10 0.15 -0.55 8.40 8.13 1x6hA7 ASP 74 HA 0.02 -0.02 0.33 -0.75 4.63 4.20 1x6hA7 ASP 74 HB2 0.01 0.09 -0.21 -0.04 2.71 2.56 1x6hA7 ASP 74 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 1x6hA7 GLY 75 H 0.02 0.09 -0.66 -0.55 8.43 7.33 1x6hA7 GLY 75 HA2 0.01 0.08 0.52 -0.51 4.01 4.11 1x6hA7 GLY 75 HA3 0.01 0.10 0.17 -0.51 4.01 3.78 1x6hA7 VAL 76 H 0.01 0.12 0.02 -0.55 8.24 7.84 1x6hA7 VAL 76 HA 0.01 0.13 0.83 -0.75 4.13 4.35 1x6hA7 VAL 76 HB 0.02 -0.02 0.09 -0.04 2.12 2.16 1x6hA7 VAL 76 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 1x6hA7 VAL 76 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.90 1x6hA7 GLU 77 H 0.00 0.28 0.18 -0.55 8.60 8.52 1x6hA7 GLU 77 HA 0.00 0.10 0.91 -0.75 4.29 4.56 1x6hA7 GLU 77 HB2 -0.00 -0.04 0.00 -0.04 2.09 2.01 1x6hA7 GLU 77 HB3 0.00 0.03 -0.15 -0.04 1.99 1.82 1x6hA7 GLU 77 HG2 -0.00 -0.00 0.08 -0.04 2.34 2.37 1x6hA7 GLU 77 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 1x6hA7 GLY 78 H 0.00 0.09 0.05 -0.55 8.43 8.03 1x6hA7 GLY 78 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 1x6hA7 GLY 78 HA3 0.00 0.28 0.85 -0.51 4.01 4.63 1x6hA7 GLU 79 H 0.00 0.20 0.15 -0.55 8.60 8.41 1x6hA7 GLU 79 HA 0.01 0.20 0.87 -0.75 4.29 4.61 1x6hA7 GLU 79 HB2 0.00 0.00 0.02 -0.04 2.09 2.08 1x6hA7 GLU 79 HB3 0.00 -0.03 0.10 -0.04 1.99 2.02 1x6hA7 GLU 79 HG2 0.00 -0.01 -0.26 -0.04 2.34 2.04 1x6hA7 GLU 79 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 1x6hA7 ASN 80 H 0.01 0.13 0.14 -0.55 8.53 8.26 1x6hA7 ASN 80 HA 0.00 0.02 0.35 -0.75 4.76 4.38 1x6hA7 ASN 80 HB2 0.00 -0.08 -0.10 -0.04 2.88 2.67 1x6hA7 ASN 80 HB3 0.00 0.12 0.09 -0.04 2.79 2.97 1x6hA7 ASN 80 HD21 0.00 -0.04 0.03 -0.04 7.03 6.98 1x6hA7 ASN 80 HD22 0.00 0.18 0.07 -0.04 7.74 7.95 1x6hA7 SER 81 H 0.01 -0.06 -0.27 -0.55 8.46 7.59 1x6hA7 SER 81 HA 0.01 0.07 0.23 -0.75 4.49 4.04 1x6hA7 SER 81 HB2 0.01 0.04 -0.00 -0.04 3.95 3.96 1x6hA7 SER 81 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 1x6hA7 GLY 82 H 0.01 0.22 0.22 -0.55 8.43 8.33 1x6hA7 GLY 82 HA2 0.01 0.12 0.70 -0.51 4.01 4.33 1x6hA7 GLY 82 HA3 0.00 0.03 0.36 -0.51 4.01 3.90 1x6hA7 PRO 83 HA 0.00 0.08 0.43 -0.51 4.44 4.45 1x6hA7 PRO 83 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 1x6hA7 PRO 83 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1x6hA7 PRO 83 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 1x6hA7 PRO 83 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1x6hA7 PRO 83 HD2 0.00 0.12 0.24 -0.04 3.68 4.00 1x6hA7 PRO 83 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 1x6hA7 SER 84 H 0.00 -0.00 -0.50 -0.55 8.46 7.41 1x6hA7 SER 84 HA -0.00 0.22 0.85 -0.75 4.49 4.80 1x6hA7 SER 84 HB2 -0.00 -0.06 0.05 -0.04 3.95 3.90 1x6hA7 SER 84 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.85 1x6hA7 SER 85 H -0.00 0.18 0.06 -0.55 8.46 8.15 1x6hA7 SER 85 HA -0.00 0.05 0.48 -0.75 4.49 4.26 1x6hA7 SER 85 HB2 -0.01 0.21 -0.26 -0.04 3.95 3.85 1x6hA7 SER 85 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.83 1x6hA7 GLY 86 H -0.00 0.18 0.02 -0.55 8.43 8.08 1x6hA7 GLY 86 HA2 -0.00 0.05 0.19 -0.51 4.01 3.74 1x6hA7 GLY 86 HA3 -0.01 0.09 0.16 -0.51 4.01 3.74