============================================================================= 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 -8.228 1.483 6.581 -99.200 -91.000 PHE 10 1.000 -3.250 5.917 7.019 -99.200 -91.000 TYR 27 0.840 1.424 -2.262 -10.209 -99.200 -91.000 HIS 29 0.900 9.818 -0.743 -5.707 -99.200 -91.000 TRP 36 1.040 4.519 1.804 7.210 -99.200 -91.000 TRP6 36 1.020 5.581 3.364 8.625 -99.200 -91.000 HIS 41 0.900 -2.288 4.257 -8.248 -99.200 -91.000 HIS 42 0.900 -1.393 6.543 -12.455 -99.200 -91.000 PHE 48 1.000 -0.241 3.494 0.539 -99.200 -91.000 TYR 52 0.840 -3.765 1.671 8.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA16 MET 0 HA 0.04 -0.04 0.10 -0.75 4.52 3.86 2nwmA16 MET 0 HB2 0.02 -0.03 0.06 -0.04 2.15 2.17 2nwmA16 MET 0 HB3 0.02 -0.02 0.08 -0.04 2.03 2.07 2nwmA16 MET 0 HG2 0.01 0.11 0.09 -0.04 2.63 2.80 2nwmA16 MET 0 HG3 0.02 -0.06 0.03 -0.04 2.56 2.51 2nwmA16 MET 0 HE3 0.01 -0.02 0.01 -0.04 2.10 2.07 2nwmA16 LYS 1 H 0.06 0.28 0.12 -0.55 8.42 8.33 2nwmA16 LYS 1 HA -0.01 0.14 0.96 -0.75 4.32 4.65 2nwmA16 LYS 1 HB2 0.04 0.09 0.07 -0.04 1.87 2.03 2nwmA16 LYS 1 HB3 0.02 -0.10 -0.01 -0.04 1.79 1.66 2nwmA16 LYS 1 HG2 0.00 0.07 0.08 -0.04 1.46 1.57 2nwmA16 LYS 1 HG3 0.02 0.04 -0.15 -0.04 1.46 1.32 2nwmA16 LYS 1 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 2nwmA16 LYS 1 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.53 2nwmA16 LYS 1 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 2nwmA16 LYS 1 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2nwmA16 ALA 2 H -0.06 0.22 0.21 -0.55 8.40 8.22 2nwmA16 ALA 2 HA -0.20 0.26 0.88 -0.75 4.34 4.52 2nwmA16 ALA 2 HB3 -0.29 -0.02 -0.09 -0.04 1.41 0.96 2nwmA16 ALA 3 H -0.13 0.56 0.30 -0.55 8.40 8.58 2nwmA16 ALA 3 HA -0.05 0.20 0.98 -0.75 4.34 4.71 2nwmA16 ALA 3 HB3 -0.03 0.01 -0.17 -0.04 1.41 1.18 2nwmA16 ARG 4 H -0.04 0.48 0.21 -0.55 8.46 8.56 2nwmA16 ARG 4 HA -0.06 0.23 0.99 -0.75 4.34 4.75 2nwmA16 ARG 4 HB2 -0.05 -0.01 -0.10 -0.04 1.90 1.70 2nwmA16 ARG 4 HB3 -0.02 0.00 0.11 -0.04 1.80 1.84 2nwmA16 ARG 4 HG2 -0.01 0.13 -0.23 -0.04 1.67 1.52 2nwmA16 ARG 4 HG3 -0.03 -0.00 -0.31 -0.04 1.67 1.29 2nwmA16 ARG 4 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.10 2nwmA16 ARG 4 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 2nwmA16 LEU 5 H -0.05 0.59 0.21 -0.55 8.37 8.58 2nwmA16 LEU 5 HA 0.05 0.07 0.44 -0.75 4.35 4.16 2nwmA16 LEU 5 HB2 -0.05 0.18 0.11 -0.04 1.64 1.83 2nwmA16 LEU 5 HB3 0.02 -0.20 -0.14 -0.04 1.64 1.28 2nwmA16 LEU 5 HG 0.13 0.19 0.17 -0.04 1.64 2.08 2nwmA16 LEU 5 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.70 2nwmA16 LEU 5 HD23 -0.01 -0.08 -0.36 -0.04 0.89 0.40 2nwmA16 LYS 6 H 0.22 0.26 0.14 -0.55 8.42 8.48 2nwmA16 LYS 6 HA 0.07 0.14 0.80 -0.75 4.32 4.58 2nwmA16 LYS 6 HB2 0.05 0.00 -0.08 -0.04 1.87 1.80 2nwmA16 LYS 6 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 2nwmA16 LYS 6 HG2 0.02 0.15 -0.17 -0.04 1.46 1.42 2nwmA16 LYS 6 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.37 2nwmA16 LYS 6 HD2 0.03 -0.05 0.13 -0.04 1.69 1.76 2nwmA16 LYS 6 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 2nwmA16 LYS 6 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2nwmA16 LYS 6 HE3 -0.00 -0.02 0.06 -0.04 2.99 2.99 2nwmA16 PHE 7 H 0.23 0.06 -0.01 -0.55 8.34 8.07 2nwmA16 PHE 7 HA 0.00 -0.02 0.49 -0.75 4.62 4.34 2nwmA16 PHE 7 HB2 -0.04 0.01 0.13 -0.04 3.15 3.21 2nwmA16 PHE 7 HB3 -0.05 0.18 -0.25 -0.04 3.06 2.91 2nwmA16 PHE 7 HD2 -0.08 -0.14 -0.03 -0.04 7.28 6.99 2nwmA16 PHE 7 HE2 -0.33 -0.01 0.05 -0.04 7.38 7.06 2nwmA16 PHE 7 HZ -2.20 -0.05 -0.00 -0.04 7.32 5.03 2nwmA16 ASP 8 H 0.02 0.08 0.17 -0.55 8.40 8.12 2nwmA16 ASP 8 HA -0.05 0.15 0.60 -0.75 4.63 4.57 2nwmA16 ASP 8 HB2 -0.01 0.07 0.05 -0.04 2.71 2.78 2nwmA16 ASP 8 HB3 0.00 -0.11 0.22 -0.04 2.70 2.77 2nwmA16 PHE 9 H 0.03 0.61 0.36 -0.55 8.34 8.79 2nwmA16 PHE 9 HA -0.16 0.11 0.87 -0.75 4.62 4.69 2nwmA16 PHE 9 HB2 -0.39 0.14 -0.03 -0.04 3.15 2.83 2nwmA16 PHE 9 HB3 0.05 -0.03 0.19 -0.04 3.06 3.23 2nwmA16 PHE 9 HD2 0.19 0.00 0.07 -0.04 7.28 7.50 2nwmA16 PHE 9 HE2 0.12 -0.02 0.01 -0.04 7.38 7.45 2nwmA16 PHE 9 HZ 0.05 -0.07 -0.00 -0.04 7.32 7.26 2nwmA16 GLN 10 H 0.00 0.18 0.09 -0.55 8.47 8.20 2nwmA16 GLN 10 HA -0.20 0.05 0.72 -0.75 4.36 4.18 2nwmA16 GLN 10 HB2 -0.10 0.10 -0.02 -0.04 2.15 2.10 2nwmA16 GLN 10 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.94 2nwmA16 GLN 10 HG2 0.03 -0.00 0.06 -0.04 2.40 2.45 2nwmA16 GLN 10 HG3 -0.03 -0.04 0.18 -0.04 2.39 2.46 2nwmA16 GLN 10 HE21 0.04 -0.01 0.00 -0.04 6.97 6.96 2nwmA16 GLN 10 HE22 0.02 0.00 -0.01 -0.04 7.69 7.67 2nwmA16 ALA 11 H -0.29 0.10 0.11 -0.55 8.40 7.78 2nwmA16 ALA 11 HA -0.51 -0.01 0.29 -0.75 4.34 3.36 2nwmA16 ALA 11 HB3 -0.17 0.03 -0.25 -0.04 1.41 0.98 2nwmA16 GLN 12 H -0.09 0.01 0.20 -0.55 8.47 8.04 2nwmA16 GLN 12 HA -0.04 0.22 0.82 -0.75 4.36 4.61 2nwmA16 GLN 12 HB2 0.04 -0.01 0.00 -0.04 2.15 2.14 2nwmA16 GLN 12 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 2nwmA16 GLN 12 HG2 0.10 0.04 0.14 -0.04 2.40 2.63 2nwmA16 GLN 12 HG3 0.10 -0.09 0.11 -0.04 2.39 2.47 2nwmA16 GLN 12 HE21 0.21 0.06 0.02 -0.04 6.97 7.22 2nwmA16 GLN 12 HE22 0.13 -0.01 0.01 -0.04 7.69 7.78 2nwmA16 SER 13 H 0.01 -0.04 0.14 -0.55 8.46 8.02 2nwmA16 SER 13 HA 0.00 0.31 0.93 -0.75 4.49 4.99 2nwmA16 SER 13 HB2 0.07 0.05 0.02 -0.04 3.95 4.05 2nwmA16 SER 13 HB3 0.05 -0.10 0.10 -0.04 3.93 3.94 2nwmA16 PRO 14 HA -0.05 0.12 0.34 -0.51 4.44 4.35 2nwmA16 PRO 14 HB2 -0.04 0.01 -0.00 -0.04 2.28 2.21 2nwmA16 PRO 14 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 2nwmA16 PRO 14 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 2nwmA16 PRO 14 HG3 -0.02 0.08 0.09 -0.04 2.03 2.13 2nwmA16 PRO 14 HD2 -0.01 0.05 0.22 -0.04 3.68 3.89 2nwmA16 PRO 14 HD3 -0.01 0.23 0.25 -0.04 3.65 4.08 2nwmA16 LYS 15 H -0.06 -0.02 -0.37 -0.55 8.42 7.42 2nwmA16 LYS 15 HA -0.11 0.13 0.47 -0.75 4.32 4.05 2nwmA16 LYS 15 HB2 -0.10 -0.02 0.04 -0.04 1.87 1.75 2nwmA16 LYS 15 HB3 -0.14 -0.06 -0.02 -0.04 1.79 1.53 2nwmA16 LYS 15 HG2 -0.26 -0.03 -0.05 -0.04 1.46 1.07 2nwmA16 LYS 15 HG3 -0.29 0.01 -0.10 -0.04 1.46 1.04 2nwmA16 LYS 15 HD2 -0.12 0.07 0.04 -0.04 1.69 1.65 2nwmA16 LYS 15 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.48 2nwmA16 LYS 15 HE2 -0.11 -0.00 -0.04 -0.04 2.99 2.79 2nwmA16 LYS 15 HE3 -0.21 -0.04 -0.06 -0.04 2.99 2.64 2nwmA16 GLU 16 H -0.08 0.11 -0.27 -0.55 8.60 7.81 2nwmA16 GLU 16 HA -0.23 0.07 0.61 -0.75 4.29 3.99 2nwmA16 GLU 16 HB2 -0.01 -0.11 0.20 -0.04 2.09 2.12 2nwmA16 GLU 16 HB3 -0.11 -0.01 0.05 -0.04 1.99 1.88 2nwmA16 GLU 16 HG2 0.12 -0.02 0.00 -0.04 2.34 2.41 2nwmA16 GLU 16 HG3 0.31 -0.09 0.07 -0.04 2.34 2.59 2nwmA16 LEU 17 H -0.43 0.35 0.30 -0.55 8.37 8.05 2nwmA16 LEU 17 HA -0.13 0.20 0.94 -0.75 4.35 4.60 2nwmA16 LEU 17 HB2 -0.24 -0.01 0.01 -0.04 1.64 1.36 2nwmA16 LEU 17 HB3 -0.57 -0.01 0.01 -0.04 1.64 1.03 2nwmA16 LEU 17 HG 0.00 0.02 0.05 -0.04 1.64 1.67 2nwmA16 LEU 17 HD13 0.13 0.04 -0.22 -0.04 0.93 0.84 2nwmA16 LEU 17 HD23 0.25 -0.02 -0.34 -0.04 0.89 0.74 2nwmA16 THR 18 H -0.04 0.18 0.15 -0.55 8.28 8.02 2nwmA16 THR 18 HA -0.05 0.25 0.83 -0.75 4.39 4.66 2nwmA16 THR 18 HB -0.02 0.01 0.20 -0.04 4.32 4.47 2nwmA16 THR 18 HG23 -0.04 0.04 0.01 -0.04 1.22 1.19 2nwmA16 LEU 19 H 0.19 0.37 0.35 -0.55 8.37 8.74 2nwmA16 LEU 19 HA 0.11 0.16 0.85 -0.75 4.35 4.72 2nwmA16 LEU 19 HB2 0.30 0.05 -0.24 -0.04 1.64 1.70 2nwmA16 LEU 19 HB3 0.20 0.01 -0.03 -0.04 1.64 1.78 2nwmA16 LEU 19 HG -0.00 0.13 -0.20 -0.04 1.64 1.53 2nwmA16 LEU 19 HD13 0.08 0.02 0.02 -0.04 0.93 1.00 2nwmA16 LEU 19 HD23 -0.31 0.01 -0.17 -0.04 0.89 0.38 2nwmA16 GLN 20 H 0.04 0.19 0.12 -0.55 8.47 8.27 2nwmA16 GLN 20 HA 0.01 0.04 0.91 -0.75 4.36 4.57 2nwmA16 GLN 20 HB2 0.02 0.00 0.03 -0.04 2.15 2.16 2nwmA16 GLN 20 HB3 0.02 0.14 -0.05 -0.04 2.02 2.09 2nwmA16 GLN 20 HG2 0.02 -0.05 0.10 -0.04 2.40 2.42 2nwmA16 GLN 20 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 2nwmA16 GLN 20 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 2nwmA16 GLN 20 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2nwmA16 LYS 21 H 0.02 0.03 0.06 -0.55 8.42 7.98 2nwmA16 LYS 21 HA 0.04 -0.04 0.08 -0.75 4.32 3.64 2nwmA16 LYS 21 HB2 0.06 0.11 -0.31 -0.04 1.87 1.69 2nwmA16 LYS 21 HB3 0.07 -0.18 -0.13 -0.04 1.79 1.51 2nwmA16 LYS 21 HG2 0.03 0.02 -0.11 -0.04 1.46 1.36 2nwmA16 LYS 21 HG3 0.04 0.10 -0.15 -0.04 1.46 1.41 2nwmA16 LYS 21 HD2 0.05 0.08 0.03 -0.04 1.69 1.81 2nwmA16 LYS 21 HD3 0.03 -0.19 0.13 -0.04 1.68 1.62 2nwmA16 LYS 21 HE2 0.03 0.06 -0.01 -0.04 2.99 3.03 2nwmA16 LYS 21 HE3 0.03 0.01 0.03 -0.04 2.99 3.01 2nwmA16 GLY 22 H 0.02 0.39 -0.05 -0.55 8.43 8.25 2nwmA16 GLY 22 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 2nwmA16 GLY 22 HA3 0.02 0.13 0.60 -0.51 4.01 4.25 2nwmA16 ASP 23 H 0.01 0.17 -0.26 -0.55 8.40 7.77 2nwmA16 ASP 23 HA 0.03 0.13 0.78 -0.75 4.63 4.82 2nwmA16 ASP 23 HB2 0.02 0.25 0.10 -0.04 2.71 3.04 2nwmA16 ASP 23 HB3 0.07 0.01 -0.09 -0.04 2.70 2.64 2nwmA16 ILE 24 H -0.02 0.17 0.20 -0.55 8.25 8.05 2nwmA16 ILE 24 HA -0.11 0.34 1.13 -0.75 4.18 4.78 2nwmA16 ILE 24 HB -0.18 0.02 -0.04 -0.04 1.89 1.66 2nwmA16 ILE 24 HG12 -0.06 0.03 0.05 -0.04 1.49 1.46 2nwmA16 ILE 24 HG13 -0.09 -0.07 0.21 -0.04 1.21 1.22 2nwmA16 ILE 24 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.69 2nwmA16 ILE 24 HD13 -0.18 -0.00 -0.11 -0.04 0.88 0.54 2nwmA16 VAL 25 H -0.18 0.55 0.35 -0.55 8.24 8.41 2nwmA16 VAL 25 HA -0.22 0.18 0.93 -0.75 4.13 4.27 2nwmA16 VAL 25 HB -0.03 0.05 0.01 -0.04 2.12 2.12 2nwmA16 VAL 25 HG13 -0.14 -0.01 -0.37 -0.04 0.97 0.41 2nwmA16 VAL 25 HG23 -0.21 0.01 -0.16 -0.04 0.95 0.55 2nwmA16 TYR 26 H 0.22 0.31 0.27 -0.55 8.29 8.54 2nwmA16 TYR 26 HA -0.03 0.23 0.96 -0.75 4.56 4.96 2nwmA16 TYR 26 HB2 -0.03 -0.05 0.17 -0.04 3.06 3.10 2nwmA16 TYR 26 HB3 0.01 0.11 0.07 -0.04 2.98 3.14 2nwmA16 TYR 26 HD2 -0.08 0.03 0.09 -0.04 7.15 7.15 2nwmA16 TYR 26 HE2 -0.08 0.01 -0.01 -0.04 6.85 6.72 2nwmA16 ILE 27 H 0.07 0.30 0.13 -0.55 8.25 8.20 2nwmA16 ILE 27 HA 0.12 0.38 0.71 -0.75 4.18 4.63 2nwmA16 ILE 27 HB 0.06 0.01 -0.01 -0.04 1.89 1.91 2nwmA16 ILE 27 HG12 0.01 -0.02 -0.22 -0.04 1.49 1.22 2nwmA16 ILE 27 HG13 0.03 -0.01 -0.13 -0.04 1.21 1.06 2nwmA16 ILE 27 HG23 0.08 -0.07 -0.03 -0.04 0.93 0.87 2nwmA16 ILE 27 HD13 0.02 -0.00 -0.23 -0.04 0.88 0.63 2nwmA16 HIS 28 H 0.18 0.17 0.28 -0.55 8.41 8.49 2nwmA16 HIS 28 HA 0.04 0.25 0.88 -0.75 4.63 5.04 2nwmA16 HIS 28 HB2 0.04 0.01 0.00 -0.04 3.26 3.28 2nwmA16 HIS 28 HB3 0.02 -0.02 -0.04 -0.04 3.20 3.12 2nwmA16 HIS 28 HD2 0.03 0.08 -0.08 -0.04 6.97 6.97 2nwmA16 HIS 28 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2nwmA16 LYS 29 H 0.11 0.01 0.26 -0.55 8.42 8.25 2nwmA16 LYS 29 HA 0.02 0.19 0.59 -0.75 4.32 4.36 2nwmA16 LYS 29 HB2 0.02 0.02 -0.01 -0.04 1.87 1.86 2nwmA16 LYS 29 HB3 0.02 0.16 -0.21 -0.04 1.79 1.72 2nwmA16 LYS 29 HG2 0.05 0.04 -0.14 -0.04 1.46 1.37 2nwmA16 LYS 29 HG3 0.06 -0.20 -0.07 -0.04 1.46 1.21 2nwmA16 LYS 29 HD2 0.03 -0.00 -0.26 -0.04 1.69 1.42 2nwmA16 LYS 29 HD3 0.00 0.06 -0.14 -0.04 1.68 1.57 2nwmA16 LYS 29 HE2 0.00 -0.14 -0.38 -0.04 2.99 2.44 2nwmA16 LYS 29 HE3 -0.01 0.00 -0.20 -0.04 2.99 2.74 2nwmA16 GLU 30 H 0.03 0.24 0.08 -0.55 8.60 8.41 2nwmA16 GLU 30 HA 0.08 0.17 1.04 -0.75 4.29 4.82 2nwmA16 GLU 30 HB2 0.03 0.01 0.15 -0.04 2.09 2.25 2nwmA16 GLU 30 HB3 0.04 0.03 -0.01 -0.04 1.99 2.02 2nwmA16 GLU 30 HG2 0.05 0.05 -0.05 -0.04 2.34 2.34 2nwmA16 GLU 30 HG3 0.05 -0.07 -0.31 -0.04 2.34 1.97 2nwmA16 VAL 31 H 0.11 0.44 0.26 -0.55 8.24 8.50 2nwmA16 VAL 31 HA 0.07 0.10 0.80 -0.75 4.13 4.35 2nwmA16 VAL 31 HB 0.21 -0.22 0.25 -0.04 2.12 2.31 2nwmA16 VAL 31 HG13 0.12 -0.00 -0.01 -0.04 0.97 1.04 2nwmA16 VAL 31 HG23 0.12 0.03 -0.36 -0.04 0.95 0.70 2nwmA16 ASP 32 H 0.05 0.32 0.18 -0.55 8.40 8.40 2nwmA16 ASP 32 HA 0.04 0.10 0.32 -0.75 4.63 4.34 2nwmA16 ASP 32 HB2 0.03 0.04 0.13 -0.04 2.71 2.87 2nwmA16 ASP 32 HB3 0.03 0.01 -0.00 -0.04 2.70 2.69 2nwmA16 LYS 33 H 0.06 -0.05 -0.50 -0.55 8.42 7.37 2nwmA16 LYS 33 HA 0.02 0.10 0.39 -0.75 4.32 4.08 2nwmA16 LYS 33 HB2 0.07 -0.08 0.05 -0.04 1.87 1.88 2nwmA16 LYS 33 HB3 0.06 0.04 -0.08 -0.04 1.79 1.77 2nwmA16 LYS 33 HG2 0.02 0.05 0.03 -0.04 1.46 1.52 2nwmA16 LYS 33 HG3 0.04 -0.01 0.01 -0.04 1.46 1.45 2nwmA16 LYS 33 HD2 0.05 -0.00 -0.02 -0.04 1.69 1.67 2nwmA16 LYS 33 HD3 0.07 -0.01 -0.06 -0.04 1.68 1.64 2nwmA16 LYS 33 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 2nwmA16 LYS 33 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2nwmA16 ASN 34 H 0.08 -0.01 -0.06 -0.55 8.53 7.99 2nwmA16 ASN 34 HA -0.03 0.06 0.27 -0.75 4.76 4.29 2nwmA16 ASN 34 HB2 -0.25 -0.09 0.25 -0.04 2.88 2.74 2nwmA16 ASN 34 HB3 -0.10 0.28 0.40 -0.04 2.79 3.33 2nwmA16 ASN 34 HD21 -0.62 -0.03 -0.04 -0.04 7.03 6.30 2nwmA16 ASN 34 HD22 -0.24 -0.01 -0.13 -0.04 7.74 7.32 2nwmA16 TRP 35 H 0.17 0.53 0.32 -0.55 7.97 8.44 2nwmA16 TRP 35 HA 0.01 0.07 0.59 -0.75 4.62 4.54 2nwmA16 TRP 35 HB2 -0.00 -0.08 -0.29 -0.04 3.23 2.81 2nwmA16 TRP 35 HB3 0.01 0.03 -0.05 -0.04 3.23 3.18 2nwmA16 TRP 35 HD1 0.01 0.14 -0.48 -0.04 7.22 6.85 2nwmA16 TRP 35 HE1 -0.04 0.01 -0.20 -0.04 10.20 9.92 2nwmA16 TRP 35 HE3 -0.01 -0.05 -0.12 -0.04 7.59 7.38 2nwmA16 TRP 35 HZ2 -0.02 -0.03 -0.04 -0.04 7.44 7.31 2nwmA16 TRP 35 HZ3 -0.01 -0.00 -0.06 -0.04 7.13 7.02 2nwmA16 TRP 35 HH2 -0.02 -0.02 -0.04 -0.04 7.19 7.08 2nwmA16 LEU 36 H 0.38 0.33 0.22 -0.55 8.37 8.75 2nwmA16 LEU 36 HA 0.13 -0.02 0.59 -0.75 4.35 4.30 2nwmA16 LEU 36 HB2 0.13 0.09 0.30 -0.04 1.64 2.12 2nwmA16 LEU 36 HB3 0.16 0.00 -0.19 -0.04 1.64 1.58 2nwmA16 LEU 36 HG 0.28 0.01 -0.15 -0.04 1.64 1.74 2nwmA16 LEU 36 HD13 0.16 -0.03 -0.27 -0.04 0.93 0.74 2nwmA16 LEU 36 HD23 0.19 -0.04 -0.37 -0.04 0.89 0.62 2nwmA16 GLU 37 H 0.11 0.42 0.39 -0.55 8.60 8.97 2nwmA16 GLU 37 HA 0.04 0.25 1.06 -0.75 4.29 4.89 2nwmA16 GLU 37 HB2 0.11 -0.10 0.24 -0.04 2.09 2.30 2nwmA16 GLU 37 HB3 0.17 -0.06 0.15 -0.04 1.99 2.21 2nwmA16 GLU 37 HG2 0.00 0.04 -0.02 -0.04 2.34 2.33 2nwmA16 GLU 37 HG3 0.12 0.01 -0.06 -0.04 2.34 2.37 2nwmA16 GLY 38 H 0.13 0.90 0.42 -0.55 8.43 9.33 2nwmA16 GLY 38 HA2 0.18 0.24 0.79 -0.51 4.01 4.71 2nwmA16 GLY 38 HA3 0.53 -0.05 0.11 -0.51 4.01 4.09 2nwmA16 GLU 39 H 0.10 0.36 0.20 -0.55 8.60 8.71 2nwmA16 GLU 39 HA 0.11 0.21 1.03 -0.75 4.29 4.88 2nwmA16 GLU 39 HB2 -0.03 0.00 -0.06 -0.04 2.09 1.96 2nwmA16 GLU 39 HB3 -0.05 -0.11 0.11 -0.04 1.99 1.90 2nwmA16 GLU 39 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.22 2nwmA16 GLU 39 HG3 -0.06 -0.05 0.04 -0.04 2.34 2.23 2nwmA16 HIS 40 H 0.14 0.49 0.17 -0.55 8.41 8.66 2nwmA16 HIS 40 HA -0.02 0.10 0.90 -0.75 4.63 4.85 2nwmA16 HIS 40 HB2 0.03 0.02 -0.25 -0.04 3.26 3.03 2nwmA16 HIS 40 HB3 0.02 0.02 0.01 -0.04 3.20 3.21 2nwmA16 HIS 40 HD2 -0.64 -0.14 0.08 -0.04 6.97 6.22 2nwmA16 HIS 40 HE1 -0.07 -0.05 0.04 -0.04 7.75 7.63 2nwmA16 HIS 41 H 0.13 0.20 0.16 -0.55 8.41 8.36 2nwmA16 HIS 41 HA 0.07 0.06 0.35 -0.75 4.63 4.36 2nwmA16 HIS 41 HB2 0.02 0.14 -0.21 -0.04 3.26 3.18 2nwmA16 HIS 41 HB3 0.02 0.03 0.27 -0.04 3.20 3.47 2nwmA16 HIS 41 HD2 -0.16 0.02 -0.03 -0.04 6.97 6.76 2nwmA16 HIS 41 HE1 0.09 0.01 0.03 -0.04 7.75 7.84 2nwmA16 GLY 42 H 0.05 0.06 -0.28 -0.55 8.43 7.71 2nwmA16 GLY 42 HA2 -0.01 -0.00 0.24 -0.51 4.01 3.73 2nwmA16 GLY 42 HA3 0.02 0.15 0.55 -0.51 4.01 4.22 2nwmA16 ARG 43 H 0.08 0.39 -0.69 -0.55 8.46 7.69 2nwmA16 ARG 43 HA 0.01 0.09 0.59 -0.75 4.34 4.28 2nwmA16 ARG 43 HB2 0.06 0.09 0.10 -0.04 1.90 2.11 2nwmA16 ARG 43 HB3 0.08 -0.10 0.06 -0.04 1.80 1.80 2nwmA16 ARG 43 HG2 0.01 -0.03 0.10 -0.04 1.67 1.71 2nwmA16 ARG 43 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2nwmA16 ARG 43 HD2 0.04 -0.09 -0.20 -0.04 3.22 2.93 2nwmA16 ARG 43 HD3 0.00 0.13 -0.09 -0.04 3.22 3.22 2nwmA16 LEU 44 H -0.01 0.17 0.19 -0.55 8.37 8.17 2nwmA16 LEU 44 HA -0.03 0.06 0.81 -0.75 4.35 4.44 2nwmA16 LEU 44 HB2 -0.04 0.02 0.05 -0.04 1.64 1.62 2nwmA16 LEU 44 HB3 -0.04 0.01 0.15 -0.04 1.64 1.72 2nwmA16 LEU 44 HG -0.06 0.05 -0.08 -0.04 1.64 1.52 2nwmA16 LEU 44 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.78 2nwmA16 LEU 44 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.72 2nwmA16 GLY 45 H 0.01 0.17 0.13 -0.55 8.43 8.20 2nwmA16 GLY 45 HA2 -0.14 0.24 0.66 -0.51 4.01 4.25 2nwmA16 GLY 45 HA3 -0.07 0.01 0.32 -0.51 4.01 3.75 2nwmA16 ILE 46 H -0.47 0.20 0.26 -0.55 8.25 7.68 2nwmA16 ILE 46 HA -0.04 0.02 0.97 -0.75 4.18 4.38 2nwmA16 ILE 46 HB -0.49 0.01 0.03 -0.04 1.89 1.40 2nwmA16 ILE 46 HG12 -0.20 0.10 0.14 -0.04 1.49 1.48 2nwmA16 ILE 46 HG13 -0.19 0.04 -0.51 -0.04 1.21 0.51 2nwmA16 ILE 46 HG23 -0.81 -0.05 0.01 -0.04 0.93 0.04 2nwmA16 ILE 46 HD13 -0.38 -0.00 -0.10 -0.04 0.88 0.36 2nwmA16 PHE 47 H 0.31 0.30 0.08 -0.55 8.34 8.47 2nwmA16 PHE 47 HA 0.36 0.17 0.80 -0.75 4.62 5.20 2nwmA16 PHE 47 HB2 0.18 -0.02 -0.18 -0.04 3.15 3.09 2nwmA16 PHE 47 HB3 0.25 0.07 -0.01 -0.04 3.06 3.33 2nwmA16 PHE 47 HD2 0.20 -0.03 -0.19 -0.04 7.28 7.22 2nwmA16 PHE 47 HE2 0.08 0.06 -0.27 -0.04 7.38 7.21 2nwmA16 PHE 47 HZ 0.07 -0.00 -0.30 -0.04 7.32 7.05 2nwmA16 PRO 48 HA -0.06 0.16 0.41 -0.51 4.44 4.45 2nwmA16 PRO 48 HB2 -0.31 -0.09 -0.07 -0.04 2.28 1.76 2nwmA16 PRO 48 HB3 -0.52 0.13 0.11 -0.04 2.02 1.70 2nwmA16 PRO 48 HG2 -2.41 0.08 0.05 -0.04 2.03 -0.29 2nwmA16 PRO 48 HG3 -0.66 0.07 0.09 -0.04 2.03 1.49 2nwmA16 PRO 48 HD2 0.04 0.14 0.16 -0.04 3.68 3.98 2nwmA16 PRO 48 HD3 0.23 0.16 0.21 -0.04 3.65 4.22 2nwmA16 ALA 49 H 0.02 0.22 -0.11 -0.55 8.40 7.99 2nwmA16 ALA 49 HA 0.12 0.13 0.31 -0.75 4.34 4.14 2nwmA16 ALA 49 HB3 0.06 0.02 -0.04 -0.04 1.41 1.41 2nwmA16 ASN 50 H 0.07 0.04 -0.27 -0.55 8.53 7.83 2nwmA16 ASN 50 HA 0.05 0.24 0.68 -0.75 4.76 4.98 2nwmA16 ASN 50 HB2 0.05 -0.05 0.05 -0.04 2.88 2.89 2nwmA16 ASN 50 HB3 0.10 0.03 0.05 -0.04 2.79 2.92 2nwmA16 ASN 50 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 2nwmA16 ASN 50 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 2nwmA16 TYR 51 H 0.29 0.31 -0.74 -0.55 8.29 7.59 2nwmA16 TYR 51 HA 0.27 0.20 0.77 -0.75 4.56 5.05 2nwmA16 TYR 51 HB2 0.14 0.08 0.00 -0.04 3.06 3.23 2nwmA16 TYR 51 HB3 0.20 -0.00 0.11 -0.04 2.98 3.24 2nwmA16 TYR 51 HD2 -0.41 -0.10 -0.33 -0.04 7.15 6.27 2nwmA16 TYR 51 HE2 -1.04 -0.01 -0.03 -0.04 6.85 5.72 2nwmA16 VAL 52 H 0.15 0.28 -0.33 -0.55 8.24 7.79 2nwmA16 VAL 52 HA 0.11 0.02 0.47 -0.75 4.13 3.98 2nwmA16 VAL 52 HB 0.05 0.00 -0.34 -0.04 2.12 1.79 2nwmA16 VAL 52 HG13 -0.03 -0.01 -0.38 -0.04 0.97 0.51 2nwmA16 VAL 52 HG23 0.14 0.09 -0.52 -0.04 0.95 0.63 2nwmA16 GLU 53 H 0.02 0.33 -0.05 -0.55 8.60 8.35 2nwmA16 GLU 53 HA 0.01 0.17 0.90 -0.75 4.29 4.61 2nwmA16 GLU 53 HB2 -0.00 0.14 0.15 -0.04 2.09 2.34 2nwmA16 GLU 53 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 2nwmA16 GLU 53 HG2 0.00 -0.10 -0.29 -0.04 2.34 1.91 2nwmA16 GLU 53 HG3 -0.01 0.02 -0.07 -0.04 2.34 2.25 2nwmA16 VAL 54 H 0.01 0.20 0.11 -0.55 8.24 8.00 2nwmA16 VAL 54 HA -0.00 -0.00 0.50 -0.75 4.13 3.87 2nwmA16 VAL 54 HB 0.01 0.01 0.06 -0.04 2.12 2.17 2nwmA16 VAL 54 HG13 0.00 -0.00 0.12 -0.04 0.97 1.05 2nwmA16 VAL 54 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.86 2nwmA16 LEU 55 H -0.03 0.23 0.22 -0.55 8.37 8.25 2nwmA16 LEU 55 HA -0.02 0.07 0.47 -0.75 4.35 4.12 2nwmA16 LEU 55 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.64 2nwmA16 LEU 55 HB3 -0.02 0.13 -0.02 -0.04 1.64 1.69 2nwmA16 LEU 55 HG -0.03 -0.00 0.04 -0.04 1.64 1.61 2nwmA16 LEU 55 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2nwmA16 LEU 55 HD23 -0.01 0.03 -0.33 -0.04 0.89 0.54 2nwmA16 PRO 56 HA -0.07 -0.02 0.57 -0.51 4.44 4.41 2nwmA16 PRO 56 HB2 -0.02 0.08 0.16 -0.04 2.28 2.46 2nwmA16 PRO 56 HB3 -0.04 0.01 0.11 -0.04 2.02 2.07 2nwmA16 PRO 56 HG2 -0.01 0.13 0.17 -0.04 2.03 2.28 2nwmA16 PRO 56 HG3 -0.02 -0.16 0.24 -0.04 2.03 2.05 2nwmA16 PRO 56 HD2 -0.02 0.13 0.17 -0.04 3.68 3.92 2nwmA16 PRO 56 HD3 -0.02 0.01 0.13 -0.04 3.65 3.73 2nwmA16 LEU 57 H -0.09 0.10 0.09 -0.55 8.37 7.93 2nwmA16 LEU 57 HA -0.03 0.18 0.66 -0.75 4.35 4.40 2nwmA16 LEU 57 HB2 -0.07 -0.04 0.13 -0.04 1.64 1.62 2nwmA16 LEU 57 HB3 -0.04 -0.02 0.17 -0.04 1.64 1.71 2nwmA16 LEU 57 HG -0.04 0.12 -0.07 -0.04 1.64 1.60 2nwmA16 LEU 57 HD13 -0.08 0.06 -0.04 -0.04 0.93 0.83 2nwmA16 LEU 57 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 2nwmA16 GLU 58 H -0.03 0.37 -0.73 -0.55 8.60 7.66 2nwmA16 GLU 58 HA -0.01 0.19 0.49 -0.75 4.29 4.22 2nwmA16 GLU 58 HB2 -0.01 -0.02 -0.22 -0.04 2.09 1.79 2nwmA16 GLU 58 HB3 0.01 0.02 -0.02 -0.04 1.99 1.97 2nwmA16 GLU 58 HG2 0.03 -0.01 -0.07 -0.04 2.34 2.24 2nwmA16 GLU 58 HG3 -0.01 0.30 -0.14 -0.04 2.34 2.45