============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 8 1.000 -9.874 -2.256 6.396 -99.200 -91.000 PHE 10 1.000 -2.633 5.371 7.689 -99.200 -91.000 TYR 27 0.840 1.184 -2.772 -10.093 -99.200 -91.000 HIS 29 0.900 10.982 -2.922 -5.091 -99.200 -91.000 TRP 36 1.040 3.476 2.724 7.877 -99.200 -91.000 TRP6 36 1.020 3.496 3.869 9.940 -99.200 -91.000 HIS 41 0.900 -2.021 3.151 -8.440 -99.200 -91.000 HIS 42 0.900 -0.607 6.831 -13.506 -99.200 -91.000 PHE 48 1.000 -0.626 1.078 1.125 -99.200 -91.000 TYR 52 0.840 -5.754 0.533 9.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA7 MET 0 HA -0.08 -0.03 0.21 -0.75 4.52 3.87 2nwmA7 MET 0 HB2 -0.13 -0.02 0.03 -0.04 2.15 1.99 2nwmA7 MET 0 HB3 -0.14 -0.04 -0.11 -0.04 2.03 1.71 2nwmA7 MET 0 HG2 -0.42 -0.03 -0.03 -0.04 2.63 2.11 2nwmA7 MET 0 HG3 -0.15 0.07 0.03 -0.04 2.56 2.46 2nwmA7 MET 0 HE3 0.02 0.00 -0.09 -0.04 2.10 2.00 2nwmA7 LYS 1 H 0.01 0.21 0.16 -0.55 8.42 8.24 2nwmA7 LYS 1 HA 0.05 0.17 0.98 -0.75 4.32 4.77 2nwmA7 LYS 1 HB2 0.04 0.16 0.09 -0.04 1.87 2.12 2nwmA7 LYS 1 HB3 0.06 -0.07 0.01 -0.04 1.79 1.75 2nwmA7 LYS 1 HG2 0.03 -0.04 0.04 -0.04 1.46 1.46 2nwmA7 LYS 1 HG3 0.01 0.14 -0.19 -0.04 1.46 1.38 2nwmA7 LYS 1 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2nwmA7 LYS 1 HD3 0.00 0.07 -0.07 -0.04 1.68 1.64 2nwmA7 LYS 1 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.89 2nwmA7 LYS 1 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.87 2nwmA7 ALA 2 H 0.09 0.21 0.25 -0.55 8.40 8.41 2nwmA7 ALA 2 HA 0.17 0.35 0.96 -0.75 4.34 5.07 2nwmA7 ALA 2 HB3 0.18 0.01 -0.07 -0.04 1.41 1.49 2nwmA7 ALA 3 H 0.04 0.47 0.30 -0.55 8.40 8.67 2nwmA7 ALA 3 HA 0.03 0.20 0.74 -0.75 4.34 4.56 2nwmA7 ALA 3 HB3 0.08 -0.03 -0.10 -0.04 1.41 1.32 2nwmA7 ARG 4 H -0.00 0.30 0.19 -0.55 8.46 8.39 2nwmA7 ARG 4 HA -0.06 0.23 0.88 -0.75 4.34 4.64 2nwmA7 ARG 4 HB2 -0.03 -0.00 -0.02 -0.04 1.90 1.80 2nwmA7 ARG 4 HB3 -0.04 -0.01 0.07 -0.04 1.80 1.78 2nwmA7 ARG 4 HG2 -0.07 0.01 -0.16 -0.04 1.67 1.40 2nwmA7 ARG 4 HG3 -0.05 0.02 -0.15 -0.04 1.67 1.45 2nwmA7 ARG 4 HD2 -0.06 -0.02 -0.09 -0.04 3.22 3.01 2nwmA7 ARG 4 HD3 -0.08 0.13 -0.09 -0.04 3.22 3.14 2nwmA7 LEU 5 H -0.11 0.76 0.29 -0.55 8.37 8.76 2nwmA7 LEU 5 HA -0.12 0.07 0.51 -0.75 4.35 4.05 2nwmA7 LEU 5 HB2 -0.20 0.15 0.09 -0.04 1.64 1.64 2nwmA7 LEU 5 HB3 -0.12 -0.10 -0.15 -0.04 1.64 1.22 2nwmA7 LEU 5 HG -0.11 -0.05 0.01 -0.04 1.64 1.45 2nwmA7 LEU 5 HD13 -0.73 0.02 -0.12 -0.04 0.93 0.06 2nwmA7 LEU 5 HD23 -0.09 0.02 -0.60 -0.04 0.89 0.18 2nwmA7 LYS 6 H -0.04 0.36 0.22 -0.55 8.42 8.41 2nwmA7 LYS 6 HA -0.32 0.12 0.87 -0.75 4.32 4.24 2nwmA7 LYS 6 HB2 -0.18 0.01 -0.06 -0.04 1.87 1.61 2nwmA7 LYS 6 HB3 -1.21 0.03 0.01 -0.04 1.79 0.57 2nwmA7 LYS 6 HG2 -0.24 0.02 0.03 -0.04 1.46 1.24 2nwmA7 LYS 6 HG3 -0.16 0.02 -0.06 -0.04 1.46 1.21 2nwmA7 LYS 6 HD2 -0.30 0.01 0.00 -0.04 1.69 1.37 2nwmA7 LYS 6 HD3 -0.51 -0.02 0.10 -0.04 1.68 1.21 2nwmA7 LYS 6 HE2 -0.16 -0.02 0.02 -0.04 2.99 2.79 2nwmA7 LYS 6 HE3 -0.13 0.01 -0.01 -0.04 2.99 2.83 2nwmA7 PHE 7 H 0.01 0.11 -0.03 -0.55 8.34 7.87 2nwmA7 PHE 7 HA 0.02 0.06 0.65 -0.75 4.62 4.59 2nwmA7 PHE 7 HB2 0.22 0.03 0.10 -0.04 3.15 3.46 2nwmA7 PHE 7 HB3 0.11 0.03 0.04 -0.04 3.06 3.20 2nwmA7 PHE 7 HD2 -0.07 0.05 -0.14 -0.04 7.28 7.07 2nwmA7 PHE 7 HE2 -0.10 -0.02 -0.10 -0.04 7.38 7.12 2nwmA7 PHE 7 HZ -0.10 -0.02 -0.04 -0.04 7.32 7.11 2nwmA7 ASP 8 H 0.09 0.09 0.09 -0.55 8.40 8.13 2nwmA7 ASP 8 HA 0.07 0.22 0.58 -0.75 4.63 4.75 2nwmA7 ASP 8 HB2 0.04 0.07 0.00 -0.04 2.71 2.79 2nwmA7 ASP 8 HB3 0.03 -0.17 0.20 -0.04 2.70 2.73 2nwmA7 PHE 9 H 0.16 0.54 0.40 -0.55 8.34 8.89 2nwmA7 PHE 9 HA 0.01 0.13 0.99 -0.75 4.62 4.99 2nwmA7 PHE 9 HB2 -0.05 0.11 0.02 -0.04 3.15 3.19 2nwmA7 PHE 9 HB3 0.02 -0.04 0.18 -0.04 3.06 3.18 2nwmA7 PHE 9 HD2 -0.19 0.01 -0.14 -0.04 7.28 6.92 2nwmA7 PHE 9 HE2 -0.08 -0.08 0.02 -0.04 7.38 7.19 2nwmA7 PHE 9 HZ 0.02 -0.05 0.04 -0.04 7.32 7.29 2nwmA7 GLN 10 H -0.55 0.17 0.12 -0.55 8.47 7.66 2nwmA7 GLN 10 HA -0.04 0.06 0.70 -0.75 4.36 4.32 2nwmA7 GLN 10 HB2 -0.16 -0.01 0.06 -0.04 2.15 1.99 2nwmA7 GLN 10 HB3 -0.20 0.02 -0.02 -0.04 2.02 1.77 2nwmA7 GLN 10 HG2 -0.03 -0.04 0.04 -0.04 2.40 2.33 2nwmA7 GLN 10 HG3 -0.05 -0.01 -0.02 -0.04 2.39 2.26 2nwmA7 GLN 10 HE21 -0.06 -0.06 -0.06 -0.04 6.97 6.76 2nwmA7 GLN 10 HE22 -0.03 0.04 -0.06 -0.04 7.69 7.60 2nwmA7 ALA 11 H 0.05 0.09 0.07 -0.55 8.40 8.06 2nwmA7 ALA 11 HA 0.24 0.01 0.38 -0.75 4.34 4.21 2nwmA7 ALA 11 HB3 0.11 0.02 -0.32 -0.04 1.41 1.18 2nwmA7 GLN 12 H 0.17 0.02 0.21 -0.55 8.47 8.32 2nwmA7 GLN 12 HA 0.02 0.22 0.80 -0.75 4.36 4.65 2nwmA7 GLN 12 HB2 0.07 -0.01 -0.01 -0.04 2.15 2.16 2nwmA7 GLN 12 HB3 0.04 0.05 0.03 -0.04 2.02 2.10 2nwmA7 GLN 12 HG2 0.27 0.08 0.14 -0.04 2.40 2.85 2nwmA7 GLN 12 HG3 0.19 -0.11 0.12 -0.04 2.39 2.54 2nwmA7 GLN 12 HE21 0.10 0.05 0.02 -0.04 6.97 7.10 2nwmA7 GLN 12 HE22 0.19 -0.01 0.01 -0.04 7.69 7.84 2nwmA7 SER 13 H 0.07 -0.09 0.14 -0.55 8.46 8.03 2nwmA7 SER 13 HA -0.01 0.25 0.72 -0.75 4.49 4.70 2nwmA7 SER 13 HB2 -0.06 -0.01 0.15 -0.04 3.95 3.98 2nwmA7 SER 13 HB3 -0.07 -0.24 0.06 -0.04 3.93 3.64 2nwmA7 PRO 14 HA -0.00 0.15 0.38 -0.51 4.44 4.46 2nwmA7 PRO 14 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 2nwmA7 PRO 14 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 2nwmA7 PRO 14 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 2nwmA7 PRO 14 HG3 -0.02 0.07 0.09 -0.04 2.03 2.12 2nwmA7 PRO 14 HD2 -0.04 0.03 0.25 -0.04 3.68 3.88 2nwmA7 PRO 14 HD3 -0.01 0.21 0.21 -0.04 3.65 4.02 2nwmA7 LYS 15 H -0.04 -0.04 -0.23 -0.55 8.42 7.57 2nwmA7 LYS 15 HA -0.02 0.21 0.70 -0.75 4.32 4.45 2nwmA7 LYS 15 HB2 -0.06 0.02 0.02 -0.04 1.87 1.81 2nwmA7 LYS 15 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.72 2nwmA7 LYS 15 HG2 -0.09 -0.13 0.03 -0.04 1.46 1.23 2nwmA7 LYS 15 HG3 -0.12 0.02 -0.21 -0.04 1.46 1.11 2nwmA7 LYS 15 HD2 -0.09 0.03 -0.03 -0.04 1.69 1.55 2nwmA7 LYS 15 HD3 -0.11 -0.00 -0.01 -0.04 1.68 1.52 2nwmA7 LYS 15 HE2 -0.20 -0.01 -0.09 -0.04 2.99 2.66 2nwmA7 LYS 15 HE3 -0.16 0.01 -0.05 -0.04 2.99 2.75 2nwmA7 GLU 16 H -0.02 -0.15 -0.26 -0.55 8.60 7.62 2nwmA7 GLU 16 HA 0.01 -0.01 0.42 -0.75 4.29 3.95 2nwmA7 GLU 16 HB2 0.06 -0.01 0.14 -0.04 2.09 2.24 2nwmA7 GLU 16 HB3 0.18 0.05 0.05 -0.04 1.99 2.23 2nwmA7 GLU 16 HG2 -0.07 0.04 0.05 -0.04 2.34 2.31 2nwmA7 GLU 16 HG3 -0.06 -0.09 0.09 -0.04 2.34 2.24 2nwmA7 LEU 17 H 0.16 0.33 0.27 -0.55 8.37 8.59 2nwmA7 LEU 17 HA 0.10 0.20 0.92 -0.75 4.35 4.82 2nwmA7 LEU 17 HB2 0.08 0.20 0.06 -0.04 1.64 1.95 2nwmA7 LEU 17 HB3 0.16 -0.11 0.03 -0.04 1.64 1.67 2nwmA7 LEU 17 HG 0.11 0.01 -0.04 -0.04 1.64 1.68 2nwmA7 LEU 17 HD13 0.08 0.04 -0.07 -0.04 0.93 0.94 2nwmA7 LEU 17 HD23 0.16 -0.02 -0.29 -0.04 0.89 0.70 2nwmA7 THR 18 H 0.10 0.18 0.14 -0.55 8.28 8.16 2nwmA7 THR 18 HA 0.18 0.31 0.82 -0.75 4.39 4.95 2nwmA7 THR 18 HB 0.06 0.01 0.18 -0.04 4.32 4.54 2nwmA7 THR 18 HG23 0.04 0.07 -0.09 -0.04 1.22 1.20 2nwmA7 LEU 19 H 0.16 0.43 0.33 -0.55 8.37 8.74 2nwmA7 LEU 19 HA 0.05 0.17 0.90 -0.75 4.35 4.72 2nwmA7 LEU 19 HB2 0.13 0.03 -0.24 -0.04 1.64 1.52 2nwmA7 LEU 19 HB3 -0.08 -0.00 -0.01 -0.04 1.64 1.50 2nwmA7 LEU 19 HG -0.10 0.12 -0.14 -0.04 1.64 1.47 2nwmA7 LEU 19 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.85 2nwmA7 LEU 19 HD23 -0.22 0.00 -0.18 -0.04 0.89 0.45 2nwmA7 GLN 20 H -0.00 0.19 0.12 -0.55 8.47 8.23 2nwmA7 GLN 20 HA 0.01 0.08 0.92 -0.75 4.36 4.62 2nwmA7 GLN 20 HB2 0.01 0.00 -0.06 -0.04 2.15 2.06 2nwmA7 GLN 20 HB3 -0.01 0.09 -0.02 -0.04 2.02 2.05 2nwmA7 GLN 20 HG2 -0.01 0.13 0.01 -0.04 2.40 2.48 2nwmA7 GLN 20 HG3 -0.00 -0.20 0.16 -0.04 2.39 2.31 2nwmA7 GLN 20 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 2nwmA7 GLN 20 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2nwmA7 LYS 21 H -0.03 0.06 0.05 -0.55 8.42 7.95 2nwmA7 LYS 21 HA -0.10 0.05 0.08 -0.75 4.32 3.60 2nwmA7 LYS 21 HB2 -0.07 0.00 0.00 -0.04 1.87 1.76 2nwmA7 LYS 21 HB3 -0.13 0.12 -0.02 -0.04 1.79 1.72 2nwmA7 LYS 21 HG2 -0.23 0.24 -0.47 -0.04 1.46 0.96 2nwmA7 LYS 21 HG3 -0.08 -0.17 -0.34 -0.04 1.46 0.82 2nwmA7 LYS 21 HD2 -0.01 -0.16 0.08 -0.04 1.69 1.55 2nwmA7 LYS 21 HD3 -0.05 0.06 0.00 -0.04 1.68 1.64 2nwmA7 LYS 21 HE2 -0.07 0.04 0.01 -0.04 2.99 2.93 2nwmA7 LYS 21 HE3 -0.16 0.29 -0.02 -0.04 2.99 3.07 2nwmA7 GLY 22 H -0.09 0.57 0.21 -0.55 8.43 8.57 2nwmA7 GLY 22 HA2 -0.06 0.02 0.34 -0.51 4.01 3.80 2nwmA7 GLY 22 HA3 -0.05 0.13 0.62 -0.51 4.01 4.20 2nwmA7 ASP 23 H -0.08 0.21 -0.21 -0.55 8.40 7.77 2nwmA7 ASP 23 HA -0.08 0.14 0.80 -0.75 4.63 4.74 2nwmA7 ASP 23 HB2 -0.06 0.16 0.04 -0.04 2.71 2.81 2nwmA7 ASP 23 HB3 -0.12 -0.06 -0.02 -0.04 2.70 2.46 2nwmA7 ILE 24 H -0.18 0.19 0.21 -0.55 8.25 7.93 2nwmA7 ILE 24 HA -0.12 0.38 1.14 -0.75 4.18 4.82 2nwmA7 ILE 24 HB -0.09 0.01 -0.05 -0.04 1.89 1.71 2nwmA7 ILE 24 HG12 -0.03 0.03 0.03 -0.04 1.49 1.48 2nwmA7 ILE 24 HG13 -0.10 -0.06 0.23 -0.04 1.21 1.24 2nwmA7 ILE 24 HG23 -0.05 0.01 -0.20 -0.04 0.93 0.66 2nwmA7 ILE 24 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.64 2nwmA7 VAL 25 H -0.09 0.45 0.32 -0.55 8.24 8.37 2nwmA7 VAL 25 HA -0.28 0.17 0.97 -0.75 4.13 4.24 2nwmA7 VAL 25 HB 0.06 0.19 0.02 -0.04 2.12 2.36 2nwmA7 VAL 25 HG13 -0.21 0.01 -0.32 -0.04 0.97 0.41 2nwmA7 VAL 25 HG23 0.25 -0.02 -0.19 -0.04 0.95 0.95 2nwmA7 TYR 26 H 0.02 0.48 0.33 -0.55 8.29 8.56 2nwmA7 TYR 26 HA 0.06 0.35 1.13 -0.75 4.56 5.35 2nwmA7 TYR 26 HB2 0.08 -0.07 0.23 -0.04 3.06 3.26 2nwmA7 TYR 26 HB3 0.04 0.07 0.10 -0.04 2.98 3.15 2nwmA7 TYR 26 HD2 0.06 0.10 0.01 -0.04 7.15 7.27 2nwmA7 TYR 26 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 2nwmA7 ILE 27 H 0.15 0.22 0.03 -0.55 8.25 8.10 2nwmA7 ILE 27 HA 0.08 0.04 0.74 -0.75 4.18 4.28 2nwmA7 ILE 27 HB 0.07 -0.02 -0.11 -0.04 1.89 1.80 2nwmA7 ILE 27 HG12 0.11 -0.01 -0.14 -0.04 1.49 1.41 2nwmA7 ILE 27 HG13 0.11 -0.02 -0.18 -0.04 1.21 1.08 2nwmA7 ILE 27 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.78 2nwmA7 ILE 27 HD13 0.13 0.00 -0.35 -0.04 0.88 0.62 2nwmA7 HIS 28 H 0.13 0.28 0.28 -0.55 8.41 8.55 2nwmA7 HIS 28 HA 0.03 0.17 0.76 -0.75 4.63 4.83 2nwmA7 HIS 28 HB2 0.02 0.03 0.05 -0.04 3.26 3.32 2nwmA7 HIS 28 HB3 0.00 -0.12 0.16 -0.04 3.20 3.20 2nwmA7 HIS 28 HD2 0.00 -0.03 -0.31 -0.04 6.97 6.59 2nwmA7 HIS 28 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 2nwmA7 LYS 29 H 0.15 0.12 0.19 -0.55 8.42 8.32 2nwmA7 LYS 29 HA 0.10 0.23 0.89 -0.75 4.32 4.78 2nwmA7 LYS 29 HB2 0.05 0.01 0.01 -0.04 1.87 1.89 2nwmA7 LYS 29 HB3 0.11 0.05 0.00 -0.04 1.79 1.91 2nwmA7 LYS 29 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 2nwmA7 LYS 29 HG3 0.03 -0.06 0.13 -0.04 1.46 1.52 2nwmA7 LYS 29 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 2nwmA7 LYS 29 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 2nwmA7 LYS 29 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 2nwmA7 LYS 29 HE3 0.00 -0.11 -0.03 -0.04 2.99 2.81 2nwmA7 GLU 30 H 0.04 0.22 0.11 -0.55 8.60 8.43 2nwmA7 GLU 30 HA 0.04 0.11 0.96 -0.75 4.29 4.65 2nwmA7 GLU 30 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 2nwmA7 GLU 30 HB3 0.04 0.00 -0.05 -0.04 1.99 1.94 2nwmA7 GLU 30 HG2 0.04 0.01 -0.53 -0.04 2.34 1.82 2nwmA7 GLU 30 HG3 0.03 0.06 -0.06 -0.04 2.34 2.32 2nwmA7 VAL 31 H 0.04 0.22 0.08 -0.55 8.24 8.03 2nwmA7 VAL 31 HA 0.04 0.19 0.95 -0.75 4.13 4.55 2nwmA7 VAL 31 HB 0.08 -0.10 0.22 -0.04 2.12 2.28 2nwmA7 VAL 31 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 2nwmA7 VAL 31 HG23 0.04 0.00 0.11 -0.04 0.95 1.06 2nwmA7 ASP 32 H 0.03 0.33 0.03 -0.55 8.40 8.24 2nwmA7 ASP 32 HA 0.03 0.06 0.27 -0.75 4.63 4.23 2nwmA7 ASP 32 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 2nwmA7 ASP 32 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 2nwmA7 LYS 33 H 0.04 -0.02 -0.61 -0.55 8.42 7.28 2nwmA7 LYS 33 HA 0.03 0.08 0.32 -0.75 4.32 4.00 2nwmA7 LYS 33 HB2 0.08 0.06 -0.06 -0.04 1.87 1.91 2nwmA7 LYS 33 HB3 0.05 0.02 0.06 -0.04 1.79 1.88 2nwmA7 LYS 33 HG2 0.06 0.00 0.01 -0.04 1.46 1.49 2nwmA7 LYS 33 HG3 0.09 -0.10 -0.03 -0.04 1.46 1.38 2nwmA7 LYS 33 HD2 0.19 -0.02 -0.07 -0.04 1.69 1.75 2nwmA7 LYS 33 HD3 0.09 0.04 -0.05 -0.04 1.68 1.72 2nwmA7 LYS 33 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2nwmA7 LYS 33 HE3 0.08 0.07 0.04 -0.04 2.99 3.14 2nwmA7 ASN 34 H 0.09 -0.01 -0.12 -0.55 8.53 7.94 2nwmA7 ASN 34 HA -0.04 0.04 0.22 -0.75 4.76 4.23 2nwmA7 ASN 34 HB2 0.04 -0.01 -0.41 -0.04 2.88 2.46 2nwmA7 ASN 34 HB3 -0.12 -0.06 0.18 -0.04 2.79 2.74 2nwmA7 ASN 34 HD21 -0.04 -0.06 0.06 -0.04 7.03 6.95 2nwmA7 ASN 34 HD22 -0.04 -0.02 0.08 -0.04 7.74 7.72 2nwmA7 TRP 35 H 0.14 0.21 0.11 -0.55 7.97 7.88 2nwmA7 TRP 35 HA -0.06 -0.02 0.56 -0.75 4.62 4.35 2nwmA7 TRP 35 HB2 -0.04 -0.04 -0.32 -0.04 3.23 2.79 2nwmA7 TRP 35 HB3 -0.05 0.00 -0.08 -0.04 3.23 3.06 2nwmA7 TRP 35 HD1 -0.12 0.10 -0.37 -0.04 7.22 6.79 2nwmA7 TRP 35 HE1 -0.14 0.04 -0.09 -0.04 10.20 9.97 2nwmA7 TRP 35 HE3 -0.02 -0.05 -0.15 -0.04 7.59 7.33 2nwmA7 TRP 35 HZ2 0.11 -0.01 0.02 -0.04 7.44 7.52 2nwmA7 TRP 35 HZ3 0.01 0.00 -0.03 -0.04 7.13 7.06 2nwmA7 TRP 35 HH2 0.06 0.00 0.00 -0.04 7.19 7.21 2nwmA7 LEU 36 H 0.12 0.31 0.24 -0.55 8.37 8.49 2nwmA7 LEU 36 HA 0.05 -0.02 0.81 -0.75 4.35 4.43 2nwmA7 LEU 36 HB2 0.07 -0.12 0.05 -0.04 1.64 1.59 2nwmA7 LEU 36 HB3 0.04 0.18 0.02 -0.04 1.64 1.84 2nwmA7 LEU 36 HG -0.03 0.13 -0.11 -0.04 1.64 1.60 2nwmA7 LEU 36 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 2nwmA7 LEU 36 HD23 0.14 0.01 -0.21 -0.04 0.89 0.78 2nwmA7 GLU 37 H -0.02 0.26 0.27 -0.55 8.60 8.57 2nwmA7 GLU 37 HA -0.15 0.12 0.97 -0.75 4.29 4.47 2nwmA7 GLU 37 HB2 -0.05 0.01 -0.01 -0.04 2.09 2.00 2nwmA7 GLU 37 HB3 -0.02 -0.02 0.18 -0.04 1.99 2.09 2nwmA7 GLU 37 HG2 -0.04 0.00 -0.24 -0.04 2.34 2.02 2nwmA7 GLU 37 HG3 -0.08 0.03 -0.02 -0.04 2.34 2.23 2nwmA7 GLY 38 H -0.19 0.39 0.24 -0.55 8.43 8.31 2nwmA7 GLY 38 HA2 0.02 0.01 0.78 -0.51 4.01 4.31 2nwmA7 GLY 38 HA3 -0.08 0.02 0.22 -0.51 4.01 3.66 2nwmA7 GLU 39 H 0.10 0.44 0.26 -0.55 8.60 8.85 2nwmA7 GLU 39 HA 0.09 0.04 0.87 -0.75 4.29 4.53 2nwmA7 GLU 39 HB2 0.11 0.03 -0.03 -0.04 2.09 2.16 2nwmA7 GLU 39 HB3 0.06 -0.05 0.01 -0.04 1.99 1.98 2nwmA7 GLU 39 HG2 0.11 -0.10 -0.14 -0.04 2.34 2.18 2nwmA7 GLU 39 HG3 0.17 0.01 0.03 -0.04 2.34 2.51 2nwmA7 HIS 40 H 0.16 0.81 0.25 -0.55 8.41 9.08 2nwmA7 HIS 40 HA 0.04 0.05 0.82 -0.75 4.63 4.78 2nwmA7 HIS 40 HB2 0.06 0.01 -0.26 -0.04 3.26 3.03 2nwmA7 HIS 40 HB3 0.08 0.02 -0.01 -0.04 3.20 3.24 2nwmA7 HIS 40 HD2 -0.20 -0.09 0.32 -0.04 6.97 6.96 2nwmA7 HIS 40 HE1 0.02 -0.04 0.06 -0.04 7.75 7.74 2nwmA7 HIS 41 H -0.22 0.20 0.18 -0.55 8.41 8.02 2nwmA7 HIS 41 HA -0.11 0.06 0.37 -0.75 4.63 4.19 2nwmA7 HIS 41 HB2 -0.35 -0.02 -0.14 -0.04 3.26 2.72 2nwmA7 HIS 41 HB3 -0.08 0.10 0.22 -0.04 3.20 3.40 2nwmA7 HIS 41 HD2 -0.03 0.01 0.07 -0.04 6.97 6.97 2nwmA7 HIS 41 HE1 -0.03 0.00 0.03 -0.04 7.75 7.71 2nwmA7 GLY 42 H 0.08 0.04 -0.29 -0.55 8.43 7.72 2nwmA7 GLY 42 HA2 0.07 -0.01 0.26 -0.51 4.01 3.82 2nwmA7 GLY 42 HA3 0.08 0.14 0.53 -0.51 4.01 4.25 2nwmA7 ARG 43 H 0.09 0.46 -0.63 -0.55 8.46 7.83 2nwmA7 ARG 43 HA 0.04 0.13 0.72 -0.75 4.34 4.48 2nwmA7 ARG 43 HB2 0.05 0.08 0.07 -0.04 1.90 2.06 2nwmA7 ARG 43 HB3 0.09 -0.05 -0.03 -0.04 1.80 1.77 2nwmA7 ARG 43 HG2 0.03 -0.01 0.09 -0.04 1.67 1.73 2nwmA7 ARG 43 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 2nwmA7 ARG 43 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.21 2nwmA7 ARG 43 HD3 0.05 0.05 -0.17 -0.04 3.22 3.11 2nwmA7 LEU 44 H 0.03 0.18 0.19 -0.55 8.37 8.23 2nwmA7 LEU 44 HA 0.04 0.11 0.93 -0.75 4.35 4.67 2nwmA7 LEU 44 HB2 0.01 -0.00 0.04 -0.04 1.64 1.64 2nwmA7 LEU 44 HB3 0.00 0.02 0.17 -0.04 1.64 1.79 2nwmA7 LEU 44 HG -0.02 0.05 -0.22 -0.04 1.64 1.41 2nwmA7 LEU 44 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 2nwmA7 LEU 44 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.77 2nwmA7 GLY 45 H 0.01 0.68 0.40 -0.55 8.43 8.98 2nwmA7 GLY 45 HA2 0.03 0.17 0.74 -0.51 4.01 4.44 2nwmA7 GLY 45 HA3 0.08 -0.01 0.17 -0.51 4.01 3.74 2nwmA7 ILE 46 H -0.00 0.15 0.18 -0.55 8.25 8.03 2nwmA7 ILE 46 HA -0.36 0.14 1.09 -0.75 4.18 4.30 2nwmA7 ILE 46 HB -0.12 -0.07 0.03 -0.04 1.89 1.69 2nwmA7 ILE 46 HG12 -0.13 -0.11 -0.04 -0.04 1.49 1.18 2nwmA7 ILE 46 HG13 -0.09 0.03 -0.17 -0.04 1.21 0.94 2nwmA7 ILE 46 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.64 2nwmA7 ILE 46 HD13 -0.13 -0.00 -0.09 -0.04 0.88 0.62 2nwmA7 PHE 47 H -0.37 0.65 0.29 -0.55 8.34 8.36 2nwmA7 PHE 47 HA 0.14 0.08 0.57 -0.75 4.62 4.66 2nwmA7 PHE 47 HB2 -0.20 0.07 0.02 -0.04 3.15 3.00 2nwmA7 PHE 47 HB3 0.04 0.16 -0.06 -0.04 3.06 3.17 2nwmA7 PHE 47 HD2 0.03 0.06 -0.49 -0.04 7.28 6.83 2nwmA7 PHE 47 HE2 0.02 -0.03 -0.28 -0.04 7.38 7.06 2nwmA7 PHE 47 HZ 0.01 -0.03 -0.23 -0.04 7.32 7.02 2nwmA7 PRO 48 HA -0.43 -0.02 0.46 -0.51 4.44 3.94 2nwmA7 PRO 48 HB2 -0.36 -0.10 -0.02 -0.04 2.28 1.76 2nwmA7 PRO 48 HB3 -0.96 0.20 0.16 -0.04 2.02 1.38 2nwmA7 PRO 48 HG2 -0.83 0.04 0.09 -0.04 2.03 1.29 2nwmA7 PRO 48 HG3 -1.39 0.09 0.10 -0.04 2.03 0.78 2nwmA7 PRO 48 HD2 -0.96 0.16 0.22 -0.04 3.68 3.06 2nwmA7 PRO 48 HD3 -1.11 0.14 0.18 -0.04 3.65 2.83 2nwmA7 ALA 49 H -0.04 0.09 0.08 -0.55 8.40 7.99 2nwmA7 ALA 49 HA 0.16 0.15 0.32 -0.75 4.34 4.21 2nwmA7 ALA 49 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 2nwmA7 ASN 50 H -0.03 0.03 -0.20 -0.55 8.53 7.79 2nwmA7 ASN 50 HA -0.02 0.12 0.36 -0.75 4.76 4.46 2nwmA7 ASN 50 HB2 -0.02 -0.06 0.05 -0.04 2.88 2.81 2nwmA7 ASN 50 HB3 -0.02 0.06 -0.06 -0.04 2.79 2.72 2nwmA7 ASN 50 HD21 -0.09 0.04 0.11 -0.04 7.03 7.04 2nwmA7 ASN 50 HD22 -0.05 0.01 0.03 -0.04 7.74 7.68 2nwmA7 TYR 51 H 0.14 0.16 -0.84 -0.55 8.29 7.21 2nwmA7 TYR 51 HA -0.28 0.17 0.69 -0.75 4.56 4.38 2nwmA7 TYR 51 HB2 -0.15 0.09 0.03 -0.04 3.06 2.99 2nwmA7 TYR 51 HB3 0.04 0.03 0.18 -0.04 2.98 3.19 2nwmA7 TYR 51 HD2 -0.05 -0.07 -0.18 -0.04 7.15 6.81 2nwmA7 TYR 51 HE2 -0.06 -0.00 -0.05 -0.04 6.85 6.69 2nwmA7 VAL 52 H 0.09 0.49 -0.46 -0.55 8.24 7.81 2nwmA7 VAL 52 HA 0.10 -0.03 0.58 -0.75 4.13 4.03 2nwmA7 VAL 52 HB 0.10 -0.03 -0.26 -0.04 2.12 1.90 2nwmA7 VAL 52 HG13 -0.07 0.03 -0.22 -0.04 0.97 0.66 2nwmA7 VAL 52 HG23 0.08 0.02 -0.41 -0.04 0.95 0.60 2nwmA7 GLU 53 H 0.04 0.33 0.08 -0.55 8.60 8.50 2nwmA7 GLU 53 HA 0.05 0.17 0.96 -0.75 4.29 4.71 2nwmA7 GLU 53 HB2 0.01 0.02 0.13 -0.04 2.09 2.20 2nwmA7 GLU 53 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 2nwmA7 GLU 53 HG2 0.06 0.09 -0.16 -0.04 2.34 2.28 2nwmA7 GLU 53 HG3 0.04 -0.03 -0.17 -0.04 2.34 2.14 2nwmA7 VAL 54 H 0.04 0.18 0.09 -0.55 8.24 7.99 2nwmA7 VAL 54 HA 0.05 0.02 0.52 -0.75 4.13 3.97 2nwmA7 VAL 54 HB 0.03 0.01 0.14 -0.04 2.12 2.27 2nwmA7 VAL 54 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 2nwmA7 VAL 54 HG23 0.05 0.00 -0.05 -0.04 0.95 0.92 2nwmA7 LEU 55 H 0.04 0.27 0.24 -0.55 8.37 8.37 2nwmA7 LEU 55 HA 0.03 0.05 0.49 -0.75 4.35 4.16 2nwmA7 LEU 55 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 2nwmA7 LEU 55 HB3 0.02 0.15 -0.00 -0.04 1.64 1.77 2nwmA7 LEU 55 HG 0.02 -0.03 0.11 -0.04 1.64 1.70 2nwmA7 LEU 55 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 2nwmA7 LEU 55 HD23 0.01 -0.01 -0.43 -0.04 0.89 0.42 2nwmA7 PRO 56 HA 0.08 -0.05 0.57 -0.51 4.44 4.53 2nwmA7 PRO 56 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 2nwmA7 PRO 56 HB3 0.06 0.03 0.22 -0.04 2.02 2.28 2nwmA7 PRO 56 HG2 0.03 0.12 0.15 -0.04 2.03 2.28 2nwmA7 PRO 56 HG3 0.05 -0.14 0.26 -0.04 2.03 2.16 2nwmA7 PRO 56 HD2 0.03 0.13 0.20 -0.04 3.68 3.99 2nwmA7 PRO 56 HD3 0.04 0.05 0.15 -0.04 3.65 3.86 2nwmA7 LEU 57 H 0.09 0.11 0.03 -0.55 8.37 8.06 2nwmA7 LEU 57 HA 0.04 0.18 0.85 -0.75 4.35 4.66 2nwmA7 LEU 57 HB2 0.06 -0.05 0.15 -0.04 1.64 1.76 2nwmA7 LEU 57 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 2nwmA7 LEU 57 HG 0.03 0.24 -0.56 -0.04 1.64 1.31 2nwmA7 LEU 57 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.82 2nwmA7 LEU 57 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2nwmA7 GLU 58 H 0.03 0.22 -0.08 -0.55 8.60 8.22 2nwmA7 GLU 58 HA 0.03 0.15 0.30 -0.75 4.29 4.01 2nwmA7 GLU 58 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 2nwmA7 GLU 58 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2nwmA7 GLU 58 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 2nwmA7 GLU 58 HG3 0.00 -0.01 -0.11 -0.04 2.34 2.18