============================================================================= 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 -8.553 -1.539 5.493 -99.200 -91.000 PHE 10 1.000 -5.165 5.379 8.755 -99.200 -91.000 TYR 27 0.840 3.413 -4.053 -9.231 -99.200 -91.000 HIS 29 0.900 11.104 -2.918 -4.889 -99.200 -91.000 TRP 36 1.040 3.997 1.962 7.759 -99.200 -91.000 TRP6 36 1.020 3.480 3.018 9.804 -99.200 -91.000 HIS 41 0.900 -2.468 3.911 -7.455 -99.200 -91.000 HIS 42 0.900 0.159 8.137 -12.902 -99.200 -91.000 PHE 48 1.000 -1.049 0.779 2.135 -99.200 -91.000 TYR 52 0.840 -4.724 0.161 9.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA9 MET 0 HA 0.04 -0.03 0.22 -0.75 4.52 4.00 2nwmA9 MET 0 HB2 0.13 -0.00 0.08 -0.04 2.15 2.32 2nwmA9 MET 0 HB3 0.13 -0.01 0.09 -0.04 2.03 2.21 2nwmA9 MET 0 HG2 0.04 -0.02 0.03 -0.04 2.63 2.64 2nwmA9 MET 0 HG3 0.05 -0.00 0.02 -0.04 2.56 2.59 2nwmA9 MET 0 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 2nwmA9 LYS 1 H -0.07 0.25 0.13 -0.55 8.42 8.18 2nwmA9 LYS 1 HA -0.10 0.11 0.96 -0.75 4.32 4.53 2nwmA9 LYS 1 HB2 -0.00 -0.00 -0.04 -0.04 1.87 1.78 2nwmA9 LYS 1 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 2nwmA9 LYS 1 HG2 -0.04 -0.01 0.14 -0.04 1.46 1.51 2nwmA9 LYS 1 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 2nwmA9 LYS 1 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 2nwmA9 LYS 1 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.48 2nwmA9 LYS 1 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.96 2nwmA9 LYS 1 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2nwmA9 ALA 2 H -0.14 0.19 0.27 -0.55 8.40 8.17 2nwmA9 ALA 2 HA -0.28 0.24 0.96 -0.75 4.34 4.50 2nwmA9 ALA 2 HB3 -0.23 -0.03 0.03 -0.04 1.41 1.14 2nwmA9 ALA 3 H -0.06 0.39 0.30 -0.55 8.40 8.49 2nwmA9 ALA 3 HA 0.00 0.13 0.99 -0.75 4.34 4.71 2nwmA9 ALA 3 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.35 2nwmA9 ARG 4 H 0.05 0.49 0.23 -0.55 8.46 8.69 2nwmA9 ARG 4 HA 0.04 0.20 0.92 -0.75 4.34 4.74 2nwmA9 ARG 4 HB2 0.02 0.04 0.01 -0.04 1.90 1.93 2nwmA9 ARG 4 HB3 0.05 -0.05 0.07 -0.04 1.80 1.83 2nwmA9 ARG 4 HG2 0.02 -0.02 -0.12 -0.04 1.67 1.51 2nwmA9 ARG 4 HG3 0.02 0.06 0.01 -0.04 1.67 1.71 2nwmA9 ARG 4 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2nwmA9 ARG 4 HD3 0.01 0.01 -0.05 -0.04 3.22 3.16 2nwmA9 LEU 5 H 0.06 0.64 0.27 -0.55 8.37 8.80 2nwmA9 LEU 5 HA 0.20 0.07 0.56 -0.75 4.35 4.42 2nwmA9 LEU 5 HB2 0.04 0.21 0.15 -0.04 1.64 2.00 2nwmA9 LEU 5 HB3 0.03 -0.07 -0.18 -0.04 1.64 1.37 2nwmA9 LEU 5 HG -0.20 0.04 -0.11 -0.04 1.64 1.32 2nwmA9 LEU 5 HD13 0.18 0.03 -0.26 -0.04 0.93 0.84 2nwmA9 LEU 5 HD23 -0.06 -0.01 -0.29 -0.04 0.89 0.49 2nwmA9 LYS 6 H 0.31 0.25 0.04 -0.55 8.42 8.47 2nwmA9 LYS 6 HA -0.12 -0.02 0.61 -0.75 4.32 4.04 2nwmA9 LYS 6 HB2 -0.38 0.05 -0.03 -0.04 1.87 1.47 2nwmA9 LYS 6 HB3 -0.34 -0.00 0.16 -0.04 1.79 1.57 2nwmA9 LYS 6 HG2 -0.06 0.00 -0.02 -0.04 1.46 1.34 2nwmA9 LYS 6 HG3 0.00 0.03 -0.82 -0.04 1.46 0.63 2nwmA9 LYS 6 HD2 -0.02 0.02 -0.11 -0.04 1.69 1.53 2nwmA9 LYS 6 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.48 2nwmA9 LYS 6 HE2 -0.00 0.01 -0.10 -0.04 2.99 2.86 2nwmA9 LYS 6 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2nwmA9 PHE 7 H 0.14 0.15 -0.16 -0.55 8.34 7.91 2nwmA9 PHE 7 HA 0.03 0.13 0.70 -0.75 4.62 4.73 2nwmA9 PHE 7 HB2 0.13 0.05 0.11 -0.04 3.15 3.40 2nwmA9 PHE 7 HB3 0.11 0.02 -0.01 -0.04 3.06 3.15 2nwmA9 PHE 7 HD2 0.13 -0.11 -0.13 -0.04 7.28 7.14 2nwmA9 PHE 7 HE2 0.12 -0.01 -0.20 -0.04 7.38 7.25 2nwmA9 PHE 7 HZ 0.08 0.02 -0.10 -0.04 7.32 7.29 2nwmA9 ASP 8 H 0.01 0.15 0.04 -0.55 8.40 8.05 2nwmA9 ASP 8 HA 0.02 0.29 0.63 -0.75 4.63 4.82 2nwmA9 ASP 8 HB2 -0.05 0.02 0.24 -0.04 2.71 2.87 2nwmA9 ASP 8 HB3 -0.02 0.05 0.10 -0.04 2.70 2.79 2nwmA9 PHE 9 H 0.14 0.55 0.54 -0.55 8.34 9.02 2nwmA9 PHE 9 HA -0.04 0.11 0.86 -0.75 4.62 4.80 2nwmA9 PHE 9 HB2 -0.06 0.10 0.05 -0.04 3.15 3.20 2nwmA9 PHE 9 HB3 -0.04 -0.01 -0.04 -0.04 3.06 2.93 2nwmA9 PHE 9 HD2 -0.20 0.06 -0.03 -0.04 7.28 7.07 2nwmA9 PHE 9 HE2 -0.46 -0.00 0.01 -0.04 7.38 6.88 2nwmA9 PHE 9 HZ -0.18 -0.02 0.01 -0.04 7.32 7.09 2nwmA9 GLN 10 H 0.12 0.15 0.15 -0.55 8.47 8.35 2nwmA9 GLN 10 HA 0.09 0.11 0.85 -0.75 4.36 4.66 2nwmA9 GLN 10 HB2 0.05 0.07 -0.03 -0.04 2.15 2.20 2nwmA9 GLN 10 HB3 0.01 0.02 -0.02 -0.04 2.02 1.99 2nwmA9 GLN 10 HG2 0.02 -0.05 0.14 -0.04 2.40 2.47 2nwmA9 GLN 10 HG3 0.09 -0.00 -0.09 -0.04 2.39 2.35 2nwmA9 GLN 10 HE21 -0.06 0.01 -0.00 -0.04 6.97 6.88 2nwmA9 GLN 10 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 2nwmA9 ALA 11 H 0.09 0.13 0.05 -0.55 8.40 8.12 2nwmA9 ALA 11 HA 0.14 0.05 0.58 -0.75 4.34 4.35 2nwmA9 ALA 11 HB3 0.09 0.06 -0.40 -0.04 1.41 1.11 2nwmA9 GLN 12 H 0.11 0.03 0.18 -0.55 8.47 8.24 2nwmA9 GLN 12 HA 0.05 0.22 0.83 -0.75 4.36 4.71 2nwmA9 GLN 12 HB2 0.05 0.00 -0.01 -0.04 2.15 2.15 2nwmA9 GLN 12 HB3 0.07 0.04 -0.00 -0.04 2.02 2.09 2nwmA9 GLN 12 HG2 0.10 -0.18 0.20 -0.04 2.40 2.47 2nwmA9 GLN 12 HG3 0.08 0.01 0.02 -0.04 2.39 2.45 2nwmA9 GLN 12 HE21 0.18 0.02 0.03 -0.04 6.97 7.17 2nwmA9 GLN 12 HE22 0.13 -0.03 0.03 -0.04 7.69 7.78 2nwmA9 SER 13 H 0.06 -0.07 0.15 -0.55 8.46 8.05 2nwmA9 SER 13 HA 0.01 0.23 0.68 -0.75 4.49 4.65 2nwmA9 SER 13 HB2 -0.01 0.05 0.11 -0.04 3.95 4.06 2nwmA9 SER 13 HB3 -0.00 -0.07 0.15 -0.04 3.93 3.96 2nwmA9 PRO 14 HA 0.02 0.14 0.35 -0.51 4.44 4.44 2nwmA9 PRO 14 HB2 -0.00 -0.00 0.00 -0.04 2.28 2.24 2nwmA9 PRO 14 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2nwmA9 PRO 14 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 2nwmA9 PRO 14 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 2nwmA9 PRO 14 HD2 -0.01 0.03 0.22 -0.04 3.68 3.89 2nwmA9 PRO 14 HD3 0.00 0.21 0.29 -0.04 3.65 4.11 2nwmA9 LYS 15 H -0.01 -0.03 -0.36 -0.55 8.42 7.47 2nwmA9 LYS 15 HA 0.01 0.14 0.52 -0.75 4.32 4.24 2nwmA9 LYS 15 HB2 -0.06 -0.07 0.03 -0.04 1.87 1.73 2nwmA9 LYS 15 HB3 -0.05 -0.01 -0.07 -0.04 1.79 1.63 2nwmA9 LYS 15 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 2nwmA9 LYS 15 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.33 2nwmA9 LYS 15 HD2 -0.06 0.00 -0.02 -0.04 1.69 1.58 2nwmA9 LYS 15 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.49 2nwmA9 LYS 15 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 2nwmA9 LYS 15 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 2nwmA9 GLU 16 H 0.03 0.02 -0.28 -0.55 8.60 7.82 2nwmA9 GLU 16 HA 0.15 0.12 0.64 -0.75 4.29 4.44 2nwmA9 GLU 16 HB2 0.08 -0.08 0.18 -0.04 2.09 2.23 2nwmA9 GLU 16 HB3 0.14 0.01 0.01 -0.04 1.99 2.11 2nwmA9 GLU 16 HG2 0.29 0.22 0.04 -0.04 2.34 2.85 2nwmA9 GLU 16 HG3 0.06 -0.10 0.01 -0.04 2.34 2.27 2nwmA9 LEU 17 H 0.16 0.31 0.24 -0.55 8.37 8.53 2nwmA9 LEU 17 HA 0.07 0.20 0.95 -0.75 4.35 4.82 2nwmA9 LEU 17 HB2 0.09 0.26 0.08 -0.04 1.64 2.03 2nwmA9 LEU 17 HB3 0.12 -0.16 0.06 -0.04 1.64 1.62 2nwmA9 LEU 17 HG 0.04 0.15 -0.31 -0.04 1.64 1.48 2nwmA9 LEU 17 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 2nwmA9 LEU 17 HD23 0.10 -0.02 -0.26 -0.04 0.89 0.67 2nwmA9 THR 18 H 0.04 0.17 0.15 -0.55 8.28 8.09 2nwmA9 THR 18 HA 0.05 0.21 0.73 -0.75 4.39 4.62 2nwmA9 THR 18 HB 0.02 0.01 0.15 -0.04 4.32 4.47 2nwmA9 THR 18 HG23 0.03 0.05 0.01 -0.04 1.22 1.26 2nwmA9 LEU 19 H 0.00 0.42 0.31 -0.55 8.37 8.55 2nwmA9 LEU 19 HA -0.02 0.12 0.68 -0.75 4.35 4.38 2nwmA9 LEU 19 HB2 -0.04 -0.00 -0.04 -0.04 1.64 1.51 2nwmA9 LEU 19 HB3 -0.03 0.07 -0.18 -0.04 1.64 1.46 2nwmA9 LEU 19 HG -0.39 -0.03 -0.19 -0.04 1.64 0.99 2nwmA9 LEU 19 HD13 -0.21 -0.01 -0.28 -0.04 0.93 0.39 2nwmA9 LEU 19 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.62 2nwmA9 GLN 20 H -0.01 0.19 0.10 -0.55 8.47 8.20 2nwmA9 GLN 20 HA 0.00 0.13 0.81 -0.75 4.36 4.55 2nwmA9 GLN 20 HB2 -0.01 -0.01 -0.04 -0.04 2.15 2.05 2nwmA9 GLN 20 HB3 -0.01 0.16 -0.06 -0.04 2.02 2.07 2nwmA9 GLN 20 HG2 -0.02 0.01 0.03 -0.04 2.40 2.38 2nwmA9 GLN 20 HG3 -0.01 -0.03 0.08 -0.04 2.39 2.39 2nwmA9 GLN 20 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 2nwmA9 GLN 20 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.57 2nwmA9 LYS 21 H -0.02 0.08 0.00 -0.55 8.42 7.93 2nwmA9 LYS 21 HA -0.02 0.06 0.08 -0.75 4.32 3.69 2nwmA9 LYS 21 HB2 -0.05 0.01 0.05 -0.04 1.87 1.85 2nwmA9 LYS 21 HB3 -0.06 0.10 0.06 -0.04 1.79 1.84 2nwmA9 LYS 21 HG2 -0.17 0.12 -0.07 -0.04 1.46 1.30 2nwmA9 LYS 21 HG3 -0.08 -0.20 -0.24 -0.04 1.46 0.90 2nwmA9 LYS 21 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.56 2nwmA9 LYS 21 HD3 -0.08 0.06 -0.01 -0.04 1.68 1.60 2nwmA9 LYS 21 HE2 -0.18 0.18 -0.04 -0.04 2.99 2.91 2nwmA9 LYS 21 HE3 -0.09 -0.26 -0.05 -0.04 2.99 2.55 2nwmA9 GLY 22 H -0.00 0.67 0.31 -0.55 8.43 8.86 2nwmA9 GLY 22 HA2 0.01 0.00 0.37 -0.51 4.01 3.88 2nwmA9 GLY 22 HA3 0.00 0.12 0.70 -0.51 4.01 4.32 2nwmA9 ASP 23 H 0.03 0.22 -0.12 -0.55 8.40 7.98 2nwmA9 ASP 23 HA 0.12 0.11 0.67 -0.75 4.63 4.77 2nwmA9 ASP 23 HB2 0.05 0.22 0.11 -0.04 2.71 3.04 2nwmA9 ASP 23 HB3 0.16 0.01 -0.08 -0.04 2.70 2.74 2nwmA9 ILE 24 H 0.14 0.16 0.22 -0.55 8.25 8.22 2nwmA9 ILE 24 HA -0.01 0.26 1.08 -0.75 4.18 4.75 2nwmA9 ILE 24 HB -0.09 -0.05 0.11 -0.04 1.89 1.81 2nwmA9 ILE 24 HG12 0.03 0.00 -0.05 -0.04 1.49 1.43 2nwmA9 ILE 24 HG13 0.01 0.01 -0.01 -0.04 1.21 1.17 2nwmA9 ILE 24 HG23 -0.06 0.01 0.03 -0.04 0.93 0.87 2nwmA9 ILE 24 HD13 0.01 0.04 -0.20 -0.04 0.88 0.69 2nwmA9 VAL 25 H -0.02 0.36 0.31 -0.55 8.24 8.33 2nwmA9 VAL 25 HA -0.12 0.29 1.01 -0.75 4.13 4.55 2nwmA9 VAL 25 HB 0.18 -0.03 -0.00 -0.04 2.12 2.22 2nwmA9 VAL 25 HG13 0.12 -0.01 -0.42 -0.04 0.97 0.61 2nwmA9 VAL 25 HG23 0.24 0.00 -0.15 -0.04 0.95 1.00 2nwmA9 TYR 26 H 0.15 0.56 0.37 -0.55 8.29 8.82 2nwmA9 TYR 26 HA 0.01 0.25 1.13 -0.75 4.56 5.19 2nwmA9 TYR 26 HB2 -0.02 -0.03 0.11 -0.04 3.06 3.08 2nwmA9 TYR 26 HB3 -0.00 -0.05 0.11 -0.04 2.98 2.99 2nwmA9 TYR 26 HD2 -0.03 0.02 -0.05 -0.04 7.15 7.05 2nwmA9 TYR 26 HE2 -0.03 -0.03 0.04 -0.04 6.85 6.78 2nwmA9 ILE 27 H -0.02 0.25 0.15 -0.55 8.25 8.08 2nwmA9 ILE 27 HA 0.12 0.24 0.83 -0.75 4.18 4.61 2nwmA9 ILE 27 HB 0.02 -0.02 -0.01 -0.04 1.89 1.83 2nwmA9 ILE 27 HG12 -0.02 -0.05 -0.11 -0.04 1.49 1.27 2nwmA9 ILE 27 HG13 0.03 0.08 -0.13 -0.04 1.21 1.16 2nwmA9 ILE 27 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.77 2nwmA9 ILE 27 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 2nwmA9 HIS 28 H 0.18 0.19 0.09 -0.55 8.41 8.33 2nwmA9 HIS 28 HA 0.08 0.22 0.88 -0.75 4.63 5.06 2nwmA9 HIS 28 HB2 0.06 0.05 -0.04 -0.04 3.26 3.29 2nwmA9 HIS 28 HB3 0.04 -0.13 0.12 -0.04 3.20 3.19 2nwmA9 HIS 28 HD2 0.02 0.00 -0.05 -0.04 6.97 6.90 2nwmA9 HIS 28 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2nwmA9 LYS 29 H 0.10 0.08 0.16 -0.55 8.42 8.20 2nwmA9 LYS 29 HA 0.03 0.23 0.91 -0.75 4.32 4.74 2nwmA9 LYS 29 HB2 -0.04 0.02 -0.02 -0.04 1.87 1.79 2nwmA9 LYS 29 HB3 -0.14 0.06 -0.01 -0.04 1.79 1.66 2nwmA9 LYS 29 HG2 -0.09 0.05 0.02 -0.04 1.46 1.39 2nwmA9 LYS 29 HG3 0.00 -0.10 0.17 -0.04 1.46 1.50 2nwmA9 LYS 29 HD2 -0.02 -0.01 -0.20 -0.04 1.69 1.41 2nwmA9 LYS 29 HD3 -0.04 0.04 -0.05 -0.04 1.68 1.58 2nwmA9 LYS 29 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2nwmA9 LYS 29 HE3 0.02 -0.08 -0.03 -0.04 2.99 2.86 2nwmA9 GLU 30 H 0.01 0.22 0.10 -0.55 8.60 8.38 2nwmA9 GLU 30 HA -0.00 0.11 0.91 -0.75 4.29 4.56 2nwmA9 GLU 30 HB2 -0.00 0.00 0.16 -0.04 2.09 2.21 2nwmA9 GLU 30 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 2nwmA9 GLU 30 HG2 -0.00 0.04 -0.11 -0.04 2.34 2.22 2nwmA9 GLU 30 HG3 0.02 -0.05 -0.37 -0.04 2.34 1.90 2nwmA9 VAL 31 H 0.00 0.25 0.10 -0.55 8.24 8.04 2nwmA9 VAL 31 HA 0.00 0.13 0.79 -0.75 4.13 4.30 2nwmA9 VAL 31 HB 0.06 -0.03 0.30 -0.04 2.12 2.42 2nwmA9 VAL 31 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 2nwmA9 VAL 31 HG23 0.03 -0.01 0.07 -0.04 0.95 0.99 2nwmA9 ASP 32 H -0.00 0.35 0.12 -0.55 8.40 8.32 2nwmA9 ASP 32 HA -0.02 0.08 0.26 -0.75 4.63 4.19 2nwmA9 ASP 32 HB2 -0.02 0.05 0.04 -0.04 2.71 2.75 2nwmA9 ASP 32 HB3 -0.01 0.04 0.05 -0.04 2.70 2.73 2nwmA9 LYS 33 H 0.01 -0.03 -0.55 -0.55 8.42 7.31 2nwmA9 LYS 33 HA 0.01 0.08 0.32 -0.75 4.32 3.98 2nwmA9 LYS 33 HB2 0.04 -0.07 0.03 -0.04 1.87 1.84 2nwmA9 LYS 33 HB3 0.05 0.06 -0.08 -0.04 1.79 1.78 2nwmA9 LYS 33 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2nwmA9 LYS 33 HG3 0.01 0.01 -0.00 -0.04 1.46 1.45 2nwmA9 LYS 33 HD2 0.02 0.02 -0.01 -0.04 1.69 1.69 2nwmA9 LYS 33 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 2nwmA9 LYS 33 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2nwmA9 LYS 33 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2nwmA9 ASN 34 H 0.06 -0.01 -0.13 -0.55 8.53 7.91 2nwmA9 ASN 34 HA -0.06 0.06 0.20 -0.75 4.76 4.21 2nwmA9 ASN 34 HB2 0.07 0.01 -0.39 -0.04 2.88 2.52 2nwmA9 ASN 34 HB3 0.01 -0.08 0.20 -0.04 2.79 2.88 2nwmA9 ASN 34 HD21 -0.16 -0.16 0.10 -0.04 7.03 6.78 2nwmA9 ASN 34 HD22 -0.10 0.01 0.06 -0.04 7.74 7.67 2nwmA9 TRP 35 H 0.10 0.27 0.11 -0.55 7.97 7.90 2nwmA9 TRP 35 HA -0.12 -0.10 0.65 -0.75 4.62 4.31 2nwmA9 TRP 35 HB2 -0.05 -0.02 -0.36 -0.04 3.23 2.76 2nwmA9 TRP 35 HB3 -0.06 -0.00 -0.03 -0.04 3.23 3.10 2nwmA9 TRP 35 HD1 -0.08 0.22 -0.31 -0.04 7.22 7.01 2nwmA9 TRP 35 HE1 0.01 0.06 -0.29 -0.04 10.20 9.94 2nwmA9 TRP 35 HE3 -0.03 -0.01 -0.11 -0.04 7.59 7.40 2nwmA9 TRP 35 HZ2 -0.03 0.00 0.01 -0.04 7.44 7.38 2nwmA9 TRP 35 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.07 2nwmA9 TRP 35 HH2 -0.02 -0.00 0.01 -0.04 7.19 7.14 2nwmA9 LEU 36 H -0.20 0.19 0.18 -0.55 8.37 8.00 2nwmA9 LEU 36 HA -0.02 -0.00 0.81 -0.75 4.35 4.38 2nwmA9 LEU 36 HB2 -0.18 -0.07 0.05 -0.04 1.64 1.39 2nwmA9 LEU 36 HB3 -0.41 0.13 0.00 -0.04 1.64 1.33 2nwmA9 LEU 36 HG -0.08 0.11 0.07 -0.04 1.64 1.70 2nwmA9 LEU 36 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.82 2nwmA9 LEU 36 HD23 -0.18 0.01 -0.16 -0.04 0.89 0.52 2nwmA9 GLU 37 H 0.00 0.27 0.31 -0.55 8.60 8.64 2nwmA9 GLU 37 HA 0.09 0.16 0.99 -0.75 4.29 4.78 2nwmA9 GLU 37 HB2 0.04 0.02 0.01 -0.04 2.09 2.13 2nwmA9 GLU 37 HB3 0.05 -0.03 0.22 -0.04 1.99 2.19 2nwmA9 GLU 37 HG2 0.10 -0.00 -0.14 -0.04 2.34 2.26 2nwmA9 GLU 37 HG3 0.08 0.05 0.06 -0.04 2.34 2.49 2nwmA9 GLY 38 H 0.15 0.28 0.19 -0.55 8.43 8.50 2nwmA9 GLY 38 HA2 0.15 0.20 0.65 -0.51 4.01 4.50 2nwmA9 GLY 38 HA3 0.19 0.00 0.22 -0.51 4.01 3.92 2nwmA9 GLU 39 H 0.17 0.26 0.35 -0.55 8.60 8.83 2nwmA9 GLU 39 HA 0.16 0.01 0.95 -0.75 4.29 4.65 2nwmA9 GLU 39 HB2 0.10 0.02 0.01 -0.04 2.09 2.17 2nwmA9 GLU 39 HB3 0.11 -0.03 -0.01 -0.04 1.99 2.01 2nwmA9 GLU 39 HG2 0.13 0.08 -0.02 -0.04 2.34 2.50 2nwmA9 GLU 39 HG3 0.10 -0.08 0.00 -0.04 2.34 2.32 2nwmA9 HIS 40 H 0.19 0.84 0.22 -0.55 8.41 9.12 2nwmA9 HIS 40 HA 0.12 0.07 0.82 -0.75 4.63 4.89 2nwmA9 HIS 40 HB2 0.09 0.01 -0.24 -0.04 3.26 3.09 2nwmA9 HIS 40 HB3 0.08 0.00 0.02 -0.04 3.20 3.26 2nwmA9 HIS 40 HD2 0.13 -0.13 0.04 -0.04 6.97 6.98 2nwmA9 HIS 40 HE1 0.03 -0.25 0.15 -0.04 7.75 7.63 2nwmA9 HIS 41 H 0.34 0.21 0.16 -0.55 8.41 8.57 2nwmA9 HIS 41 HA 0.11 0.06 0.36 -0.75 4.63 4.41 2nwmA9 HIS 41 HB2 0.11 -0.00 -0.03 -0.04 3.26 3.30 2nwmA9 HIS 41 HB3 0.04 0.17 0.10 -0.04 3.20 3.46 2nwmA9 HIS 41 HD2 0.06 -0.00 0.06 -0.04 6.97 7.05 2nwmA9 HIS 41 HE1 0.01 -0.00 0.04 -0.04 7.75 7.75 2nwmA9 GLY 42 H 0.06 0.05 -0.25 -0.55 8.43 7.74 2nwmA9 GLY 42 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 2nwmA9 GLY 42 HA3 -0.05 0.15 0.56 -0.51 4.01 4.15 2nwmA9 ARG 43 H 0.12 0.41 -0.67 -0.55 8.46 7.77 2nwmA9 ARG 43 HA 0.06 0.14 0.73 -0.75 4.34 4.51 2nwmA9 ARG 43 HB2 0.11 0.19 0.11 -0.04 1.90 2.26 2nwmA9 ARG 43 HB3 0.09 -0.00 -0.06 -0.04 1.80 1.78 2nwmA9 ARG 43 HG2 0.07 -0.00 0.00 -0.04 1.67 1.70 2nwmA9 ARG 43 HG3 0.06 -0.00 0.03 -0.04 1.67 1.71 2nwmA9 ARG 43 HD2 0.06 0.13 0.10 -0.04 3.22 3.47 2nwmA9 ARG 43 HD3 0.05 -0.09 0.20 -0.04 3.22 3.34 2nwmA9 LEU 44 H 0.07 0.18 0.18 -0.55 8.37 8.26 2nwmA9 LEU 44 HA 0.10 0.11 0.96 -0.75 4.35 4.77 2nwmA9 LEU 44 HB2 0.06 -0.00 0.19 -0.04 1.64 1.85 2nwmA9 LEU 44 HB3 0.07 0.04 0.02 -0.04 1.64 1.73 2nwmA9 LEU 44 HG 0.07 0.02 -0.07 -0.04 1.64 1.62 2nwmA9 LEU 44 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 2nwmA9 LEU 44 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 2nwmA9 GLY 45 H 0.15 0.68 0.36 -0.55 8.43 9.08 2nwmA9 GLY 45 HA2 0.14 0.19 0.81 -0.51 4.01 4.64 2nwmA9 GLY 45 HA3 0.17 -0.03 0.16 -0.51 4.01 3.80 2nwmA9 ILE 46 H 0.20 0.30 0.24 -0.55 8.25 8.44 2nwmA9 ILE 46 HA 0.31 0.14 1.03 -0.75 4.18 4.91 2nwmA9 ILE 46 HB 0.15 0.00 -0.00 -0.04 1.89 2.00 2nwmA9 ILE 46 HG12 0.13 -0.23 0.04 -0.04 1.49 1.39 2nwmA9 ILE 46 HG13 0.11 0.08 -0.14 -0.04 1.21 1.22 2nwmA9 ILE 46 HG23 0.25 -0.03 -0.06 -0.04 0.93 1.04 2nwmA9 ILE 46 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2nwmA9 PHE 47 H 0.09 0.48 0.20 -0.55 8.34 8.55 2nwmA9 PHE 47 HA 0.31 0.07 0.55 -0.75 4.62 4.80 2nwmA9 PHE 47 HB2 -0.13 0.04 0.02 -0.04 3.15 3.05 2nwmA9 PHE 47 HB3 0.05 0.12 -0.12 -0.04 3.06 3.07 2nwmA9 PHE 47 HD2 0.03 -0.02 -0.38 -0.04 7.28 6.87 2nwmA9 PHE 47 HE2 0.06 0.04 -0.20 -0.04 7.38 7.25 2nwmA9 PHE 47 HZ 0.05 -0.05 -0.21 -0.04 7.32 7.07 2nwmA9 PRO 48 HA -1.19 0.04 0.52 -0.51 4.44 3.30 2nwmA9 PRO 48 HB2 -0.40 -0.04 0.06 -0.04 2.28 1.86 2nwmA9 PRO 48 HB3 -0.88 0.16 0.17 -0.04 2.02 1.43 2nwmA9 PRO 48 HG2 -0.62 0.06 0.10 -0.04 2.03 1.52 2nwmA9 PRO 48 HG3 -2.49 0.08 0.13 -0.04 2.03 -0.30 2nwmA9 PRO 48 HD2 -0.33 0.15 0.18 -0.04 3.68 3.64 2nwmA9 PRO 48 HD3 -0.37 0.13 0.20 -0.04 3.65 3.56 2nwmA9 ALA 49 H -0.40 0.14 0.04 -0.55 8.40 7.63 2nwmA9 ALA 49 HA -0.34 0.14 0.31 -0.75 4.34 3.70 2nwmA9 ALA 49 HB3 -0.19 0.02 -0.02 -0.04 1.41 1.17 2nwmA9 ASN 50 H -0.49 0.02 -0.53 -0.55 8.53 6.98 2nwmA9 ASN 50 HA -0.38 0.11 0.37 -0.75 4.76 4.10 2nwmA9 ASN 50 HB2 -0.75 -0.05 0.02 -0.04 2.88 2.06 2nwmA9 ASN 50 HB3 -1.10 0.04 -0.03 -0.04 2.79 1.66 2nwmA9 ASN 50 HD21 -0.34 0.01 0.03 -0.04 7.03 6.68 2nwmA9 ASN 50 HD22 -0.19 0.01 0.02 -0.04 7.74 7.54 2nwmA9 TYR 51 H -0.40 0.33 -0.70 -0.55 8.29 6.96 2nwmA9 TYR 51 HA -1.06 0.21 0.81 -0.75 4.56 3.76 2nwmA9 TYR 51 HB2 -0.27 0.04 0.09 -0.04 3.06 2.88 2nwmA9 TYR 51 HB3 -1.06 -0.03 0.07 -0.04 2.98 1.91 2nwmA9 TYR 51 HD2 -0.39 0.06 -0.06 -0.04 7.15 6.73 2nwmA9 TYR 51 HE2 -0.20 -0.01 -0.04 -0.04 6.85 6.57 2nwmA9 VAL 52 H -0.15 0.38 -0.19 -0.55 8.24 7.73 2nwmA9 VAL 52 HA 0.32 0.09 0.60 -0.75 4.13 4.39 2nwmA9 VAL 52 HB 0.16 0.07 -0.32 -0.04 2.12 1.99 2nwmA9 VAL 52 HG13 -0.11 0.02 -0.12 -0.04 0.97 0.72 2nwmA9 VAL 52 HG23 0.19 -0.01 -0.17 -0.04 0.95 0.91 2nwmA9 GLU 53 H 0.18 0.26 0.07 -0.55 8.60 8.55 2nwmA9 GLU 53 HA 0.08 0.18 0.98 -0.75 4.29 4.77 2nwmA9 GLU 53 HB2 0.11 0.20 0.20 -0.04 2.09 2.55 2nwmA9 GLU 53 HB3 0.06 0.03 -0.04 -0.04 1.99 2.00 2nwmA9 GLU 53 HG2 0.20 0.06 -0.33 -0.04 2.34 2.23 2nwmA9 GLU 53 HG3 0.14 0.01 -0.12 -0.04 2.34 2.33 2nwmA9 VAL 54 H 0.02 0.20 0.11 -0.55 8.24 8.02 2nwmA9 VAL 54 HA 0.00 0.05 0.67 -0.75 4.13 4.10 2nwmA9 VAL 54 HB -0.01 -0.01 0.05 -0.04 2.12 2.10 2nwmA9 VAL 54 HG13 -0.00 0.00 0.12 -0.04 0.97 1.05 2nwmA9 VAL 54 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 2nwmA9 LEU 55 H -0.01 0.31 0.26 -0.55 8.37 8.38 2nwmA9 LEU 55 HA -0.01 0.06 0.46 -0.75 4.35 4.11 2nwmA9 LEU 55 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 2nwmA9 LEU 55 HB3 0.00 0.16 0.01 -0.04 1.64 1.78 2nwmA9 LEU 55 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 2nwmA9 LEU 55 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2nwmA9 LEU 55 HD23 0.02 -0.02 -0.35 -0.04 0.89 0.51 2nwmA9 PRO 56 HA -0.08 -0.04 0.53 -0.51 4.44 4.34 2nwmA9 PRO 56 HB2 -0.04 0.07 0.09 -0.04 2.28 2.36 2nwmA9 PRO 56 HB3 -0.08 -0.02 0.17 -0.04 2.02 2.04 2nwmA9 PRO 56 HG2 -0.03 0.11 0.18 -0.04 2.03 2.25 2nwmA9 PRO 56 HG3 -0.06 -0.11 0.28 -0.04 2.03 2.11 2nwmA9 PRO 56 HD2 -0.02 0.12 0.18 -0.04 3.68 3.93 2nwmA9 PRO 56 HD3 -0.03 0.02 0.20 -0.04 3.65 3.80 2nwmA9 LEU 57 H -0.07 0.11 0.09 -0.55 8.37 7.96 2nwmA9 LEU 57 HA -0.02 0.20 0.85 -0.75 4.35 4.63 2nwmA9 LEU 57 HB2 -0.01 -0.02 0.19 -0.04 1.64 1.76 2nwmA9 LEU 57 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 2nwmA9 LEU 57 HG -0.01 -0.03 -0.02 -0.04 1.64 1.54 2nwmA9 LEU 57 HD13 -0.04 0.03 -0.08 -0.04 0.93 0.80 2nwmA9 LEU 57 HD23 -0.03 -0.00 -0.17 -0.04 0.89 0.64 2nwmA9 GLU 58 H -0.03 0.02 -0.26 -0.55 8.60 7.78 2nwmA9 GLU 58 HA 0.01 0.15 0.11 -0.75 4.29 3.80 2nwmA9 GLU 58 HB2 0.01 0.17 -0.11 -0.04 2.09 2.11 2nwmA9 GLU 58 HB3 0.02 -0.00 0.03 -0.04 1.99 2.00 2nwmA9 GLU 58 HG2 -0.00 -0.05 -0.27 -0.04 2.34 1.98 2nwmA9 GLU 58 HG3 0.00 0.00 -0.13 -0.04 2.34 2.18