============================================================================= 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 -9.793 -2.191 6.801 -99.200 -91.000 PHE 10 1.000 -3.175 5.265 7.781 -99.200 -91.000 TYR 27 0.840 1.016 -2.440 -9.637 -99.200 -91.000 HIS 29 0.900 9.670 -0.757 -5.307 -99.200 -91.000 TRP 36 1.040 4.918 2.033 7.809 -99.200 -91.000 TRP6 36 1.020 5.398 3.100 9.858 -99.200 -91.000 HIS 41 0.900 -2.220 5.152 -7.545 -99.200 -91.000 HIS 42 0.900 -1.279 7.945 -12.440 -99.200 -91.000 PHE 48 1.000 0.020 0.864 1.696 -99.200 -91.000 TYR 52 0.840 -5.583 1.364 8.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA18 MET 0 HA 0.03 -0.11 0.17 -0.75 4.52 3.85 2nwmA18 MET 0 HB2 -0.01 0.03 0.01 -0.04 2.15 2.14 2nwmA18 MET 0 HB3 0.01 -0.07 0.00 -0.04 2.03 1.93 2nwmA18 MET 0 HG2 -0.01 -0.02 0.02 -0.04 2.63 2.58 2nwmA18 MET 0 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 2nwmA18 MET 0 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 2nwmA18 LYS 1 H 0.05 0.02 0.05 -0.55 8.42 7.99 2nwmA18 LYS 1 HA 0.04 -0.09 0.45 -0.75 4.32 3.97 2nwmA18 LYS 1 HB2 0.03 0.06 -0.45 -0.04 1.87 1.47 2nwmA18 LYS 1 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 2nwmA18 LYS 1 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.39 2nwmA18 LYS 1 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 2nwmA18 LYS 1 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 2nwmA18 LYS 1 HD3 0.02 0.04 -0.11 -0.04 1.68 1.59 2nwmA18 LYS 1 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2nwmA18 LYS 1 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2nwmA18 ALA 2 H 0.05 0.01 0.22 -0.55 8.40 8.14 2nwmA18 ALA 2 HA 0.01 0.29 1.01 -0.75 4.34 4.89 2nwmA18 ALA 2 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.38 2nwmA18 ALA 3 H -0.04 0.50 0.28 -0.55 8.40 8.59 2nwmA18 ALA 3 HA 0.02 -0.05 0.99 -0.75 4.34 4.55 2nwmA18 ALA 3 HB3 0.07 0.01 -0.20 -0.04 1.41 1.26 2nwmA18 ARG 4 H 0.02 0.47 0.28 -0.55 8.46 8.68 2nwmA18 ARG 4 HA -0.01 0.12 0.97 -0.75 4.34 4.66 2nwmA18 ARG 4 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.87 2nwmA18 ARG 4 HB3 -0.01 0.02 0.15 -0.04 1.80 1.92 2nwmA18 ARG 4 HG2 -0.03 0.18 -0.08 -0.04 1.67 1.70 2nwmA18 ARG 4 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.59 2nwmA18 ARG 4 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 2nwmA18 ARG 4 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2nwmA18 LEU 5 H -0.01 0.38 0.24 -0.55 8.37 8.44 2nwmA18 LEU 5 HA 0.06 0.08 0.35 -0.75 4.35 4.08 2nwmA18 LEU 5 HB2 -0.02 0.12 0.19 -0.04 1.64 1.88 2nwmA18 LEU 5 HB3 -0.02 -0.16 -0.15 -0.04 1.64 1.27 2nwmA18 LEU 5 HG -0.00 0.01 -0.10 -0.04 1.64 1.51 2nwmA18 LEU 5 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.70 2nwmA18 LEU 5 HD23 0.02 -0.05 -0.45 -0.04 0.89 0.36 2nwmA18 LYS 6 H 0.01 0.09 0.07 -0.55 8.42 8.03 2nwmA18 LYS 6 HA -0.25 0.04 0.47 -0.75 4.32 3.83 2nwmA18 LYS 6 HB2 -0.10 -0.02 -0.39 -0.04 1.87 1.33 2nwmA18 LYS 6 HB3 -0.92 0.02 -0.17 -0.04 1.79 0.68 2nwmA18 LYS 6 HG2 -0.24 -0.04 0.17 -0.04 1.46 1.31 2nwmA18 LYS 6 HG3 -0.12 0.07 -0.03 -0.04 1.46 1.34 2nwmA18 LYS 6 HD2 -0.39 0.01 -0.09 -0.04 1.69 1.18 2nwmA18 LYS 6 HD3 -0.36 -0.04 0.00 -0.04 1.68 1.24 2nwmA18 LYS 6 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 2nwmA18 LYS 6 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2nwmA18 PHE 7 H 0.12 0.29 0.10 -0.55 8.34 8.30 2nwmA18 PHE 7 HA 0.03 0.14 0.99 -0.75 4.62 5.02 2nwmA18 PHE 7 HB2 -0.06 0.03 0.17 -0.04 3.15 3.25 2nwmA18 PHE 7 HB3 -0.09 0.04 0.03 -0.04 3.06 3.00 2nwmA18 PHE 7 HD2 -0.11 -0.01 -0.11 -0.04 7.28 7.01 2nwmA18 PHE 7 HE2 -0.10 0.01 -0.08 -0.04 7.38 7.17 2nwmA18 PHE 7 HZ -0.09 -0.01 -0.05 -0.04 7.32 7.12 2nwmA18 ASP 8 H 0.14 0.11 0.11 -0.55 8.40 8.21 2nwmA18 ASP 8 HA 0.14 0.24 0.62 -0.75 4.63 4.88 2nwmA18 ASP 8 HB2 0.06 -0.14 0.21 -0.04 2.71 2.80 2nwmA18 ASP 8 HB3 0.11 0.01 0.13 -0.04 2.70 2.91 2nwmA18 PHE 9 H 0.20 0.54 0.42 -0.55 8.34 8.96 2nwmA18 PHE 9 HA 0.05 0.14 0.98 -0.75 4.62 5.03 2nwmA18 PHE 9 HB2 0.09 0.15 0.03 -0.04 3.15 3.39 2nwmA18 PHE 9 HB3 0.01 -0.01 0.10 -0.04 3.06 3.12 2nwmA18 PHE 9 HD2 -0.14 0.06 -0.01 -0.04 7.28 7.16 2nwmA18 PHE 9 HE2 -0.24 -0.03 0.04 -0.04 7.38 7.11 2nwmA18 PHE 9 HZ -0.22 -0.02 0.05 -0.04 7.32 7.08 2nwmA18 GLN 10 H -0.65 0.19 0.12 -0.55 8.47 7.59 2nwmA18 GLN 10 HA -0.10 0.11 0.83 -0.75 4.36 4.45 2nwmA18 GLN 10 HB2 -0.17 -0.00 0.02 -0.04 2.15 1.96 2nwmA18 GLN 10 HB3 -0.22 -0.00 0.03 -0.04 2.02 1.79 2nwmA18 GLN 10 HG2 -0.08 0.05 -0.09 -0.04 2.40 2.24 2nwmA18 GLN 10 HG3 -0.07 -0.01 -0.07 -0.04 2.39 2.21 2nwmA18 GLN 10 HE21 -0.04 -0.00 -0.06 -0.04 6.97 6.83 2nwmA18 GLN 10 HE22 -0.04 -0.00 -0.05 -0.04 7.69 7.56 2nwmA18 ALA 11 H -0.04 0.15 -0.04 -0.55 8.40 7.92 2nwmA18 ALA 11 HA 0.05 -0.02 0.34 -0.75 4.34 3.96 2nwmA18 ALA 11 HB3 0.04 0.05 -0.30 -0.04 1.41 1.16 2nwmA18 GLN 12 H -0.03 0.18 0.32 -0.55 8.47 8.39 2nwmA18 GLN 12 HA -0.04 0.08 0.38 -0.75 4.36 4.02 2nwmA18 GLN 12 HB2 0.00 -0.01 0.02 -0.04 2.15 2.13 2nwmA18 GLN 12 HB3 -0.06 0.04 0.13 -0.04 2.02 2.09 2nwmA18 GLN 12 HG2 0.08 -0.22 0.21 -0.04 2.40 2.43 2nwmA18 GLN 12 HG3 0.07 -0.00 0.04 -0.04 2.39 2.46 2nwmA18 GLN 12 HE21 0.18 0.01 0.08 -0.04 6.97 7.20 2nwmA18 GLN 12 HE22 0.25 -0.08 0.13 -0.04 7.69 7.95 2nwmA18 SER 13 H 0.06 -0.01 -0.07 -0.55 8.46 7.90 2nwmA18 SER 13 HA 0.02 0.28 0.86 -0.75 4.49 4.89 2nwmA18 SER 13 HB2 0.02 -0.06 0.07 -0.04 3.95 3.94 2nwmA18 SER 13 HB3 0.04 0.07 0.04 -0.04 3.93 4.03 2nwmA18 PRO 14 HA 0.01 0.13 0.35 -0.51 4.44 4.42 2nwmA18 PRO 14 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 2nwmA18 PRO 14 HB3 0.00 0.05 0.11 -0.04 2.02 2.15 2nwmA18 PRO 14 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 2nwmA18 PRO 14 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 2nwmA18 PRO 14 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2nwmA18 PRO 14 HD3 0.01 0.23 0.27 -0.04 3.65 4.11 2nwmA18 LYS 15 H 0.01 -0.03 -0.36 -0.55 8.42 7.48 2nwmA18 LYS 15 HA 0.00 0.16 0.53 -0.75 4.32 4.26 2nwmA18 LYS 15 HB2 -0.03 -0.08 0.04 -0.04 1.87 1.76 2nwmA18 LYS 15 HB3 -0.05 -0.01 -0.05 -0.04 1.79 1.64 2nwmA18 LYS 15 HG2 -0.03 0.07 0.02 -0.04 1.46 1.48 2nwmA18 LYS 15 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.36 2nwmA18 LYS 15 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.58 2nwmA18 LYS 15 HD3 -0.08 -0.03 -0.02 -0.04 1.68 1.51 2nwmA18 LYS 15 HE2 -0.09 -0.02 -0.04 -0.04 2.99 2.80 2nwmA18 LYS 15 HE3 -0.08 0.00 -0.05 -0.04 2.99 2.83 2nwmA18 GLU 16 H 0.05 0.10 -0.30 -0.55 8.60 7.90 2nwmA18 GLU 16 HA 0.14 0.04 0.60 -0.75 4.29 4.32 2nwmA18 GLU 16 HB2 0.10 0.08 0.14 -0.04 2.09 2.37 2nwmA18 GLU 16 HB3 0.17 -0.03 0.12 -0.04 1.99 2.21 2nwmA18 GLU 16 HG2 0.23 0.01 0.06 -0.04 2.34 2.60 2nwmA18 GLU 16 HG3 0.23 -0.14 0.10 -0.04 2.34 2.49 2nwmA18 LEU 17 H 0.20 0.40 0.25 -0.55 8.37 8.66 2nwmA18 LEU 17 HA 0.04 0.23 0.88 -0.75 4.35 4.75 2nwmA18 LEU 17 HB2 0.11 -0.15 -0.19 -0.04 1.64 1.37 2nwmA18 LEU 17 HB3 -0.04 -0.05 -0.25 -0.04 1.64 1.26 2nwmA18 LEU 17 HG 0.05 0.08 -0.33 -0.04 1.64 1.40 2nwmA18 LEU 17 HD13 -0.05 -0.05 -0.27 -0.04 0.93 0.52 2nwmA18 LEU 17 HD23 0.05 0.05 -0.18 -0.04 0.89 0.77 2nwmA18 THR 18 H -0.01 0.22 0.09 -0.55 8.28 8.03 2nwmA18 THR 18 HA 0.00 0.24 0.86 -0.75 4.39 4.74 2nwmA18 THR 18 HB -0.04 0.02 0.15 -0.04 4.32 4.42 2nwmA18 THR 18 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.09 2nwmA18 LEU 19 H -0.01 0.41 0.28 -0.55 8.37 8.50 2nwmA18 LEU 19 HA -0.15 0.13 0.78 -0.75 4.35 4.36 2nwmA18 LEU 19 HB2 -0.18 0.02 -0.11 -0.04 1.64 1.33 2nwmA18 LEU 19 HB3 -0.27 0.06 -0.25 -0.04 1.64 1.14 2nwmA18 LEU 19 HG -0.09 -0.04 0.06 -0.04 1.64 1.53 2nwmA18 LEU 19 HD13 -0.70 0.01 -0.19 -0.04 0.93 0.01 2nwmA18 LEU 19 HD23 -0.38 0.01 -0.28 -0.04 0.89 0.20 2nwmA18 GLN 20 H -0.09 0.19 0.11 -0.55 8.47 8.14 2nwmA18 GLN 20 HA 0.02 0.10 0.94 -0.75 4.36 4.66 2nwmA18 GLN 20 HB2 -0.02 0.01 -0.06 -0.04 2.15 2.03 2nwmA18 GLN 20 HB3 -0.03 0.09 -0.01 -0.04 2.02 2.02 2nwmA18 GLN 20 HG2 -0.01 0.11 0.06 -0.04 2.40 2.52 2nwmA18 GLN 20 HG3 0.01 -0.07 0.13 -0.04 2.39 2.42 2nwmA18 GLN 20 HE21 -0.02 0.04 -0.04 -0.04 6.97 6.91 2nwmA18 GLN 20 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 2nwmA18 LYS 21 H -0.01 0.09 0.07 -0.55 8.42 8.03 2nwmA18 LYS 21 HA -0.04 -0.03 0.23 -0.75 4.32 3.73 2nwmA18 LYS 21 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.83 2nwmA18 LYS 21 HB3 -0.05 0.06 -0.10 -0.04 1.79 1.67 2nwmA18 LYS 21 HG2 -0.10 -0.03 -0.17 -0.04 1.46 1.11 2nwmA18 LYS 21 HG3 -0.15 0.21 -0.11 -0.04 1.46 1.37 2nwmA18 LYS 21 HD2 -0.16 0.09 0.05 -0.04 1.69 1.63 2nwmA18 LYS 21 HD3 -0.08 -0.03 -0.01 -0.04 1.68 1.51 2nwmA18 LYS 21 HE2 -0.07 -0.05 -0.05 -0.04 2.99 2.77 2nwmA18 LYS 21 HE3 -0.09 0.03 -0.01 -0.04 2.99 2.88 2nwmA18 GLY 22 H -0.04 0.17 0.07 -0.55 8.43 8.08 2nwmA18 GLY 22 HA2 -0.03 0.02 0.32 -0.51 4.01 3.82 2nwmA18 GLY 22 HA3 -0.02 0.15 0.61 -0.51 4.01 4.24 2nwmA18 ASP 23 H -0.03 0.18 -0.26 -0.55 8.40 7.74 2nwmA18 ASP 23 HA 0.00 0.16 0.81 -0.75 4.63 4.84 2nwmA18 ASP 23 HB2 -0.07 0.26 0.09 -0.04 2.71 2.94 2nwmA18 ASP 23 HB3 -0.09 0.00 -0.09 -0.04 2.70 2.49 2nwmA18 ILE 24 H 0.04 0.18 0.18 -0.55 8.25 8.10 2nwmA18 ILE 24 HA -0.05 0.22 1.07 -0.75 4.18 4.66 2nwmA18 ILE 24 HB -0.06 -0.03 0.13 -0.04 1.89 1.88 2nwmA18 ILE 24 HG12 -0.01 -0.02 -0.14 -0.04 1.49 1.28 2nwmA18 ILE 24 HG13 -0.02 -0.00 -0.04 -0.04 1.21 1.10 2nwmA18 ILE 24 HG23 -0.19 0.04 -0.04 -0.04 0.93 0.70 2nwmA18 ILE 24 HD13 -0.03 0.03 -0.13 -0.04 0.88 0.72 2nwmA18 VAL 25 H -0.07 0.38 0.25 -0.55 8.24 8.26 2nwmA18 VAL 25 HA 0.00 0.20 0.99 -0.75 4.13 4.56 2nwmA18 VAL 25 HB 0.12 0.07 0.05 -0.04 2.12 2.32 2nwmA18 VAL 25 HG13 0.02 -0.01 -0.34 -0.04 0.97 0.60 2nwmA18 VAL 25 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 2nwmA18 TYR 26 H 0.22 0.28 0.24 -0.55 8.29 8.48 2nwmA18 TYR 26 HA 0.07 0.18 1.04 -0.75 4.56 5.10 2nwmA18 TYR 26 HB2 0.06 -0.07 0.11 -0.04 3.06 3.11 2nwmA18 TYR 26 HB3 0.02 0.24 0.03 -0.04 2.98 3.22 2nwmA18 TYR 26 HD2 0.03 0.07 -0.04 -0.04 7.15 7.16 2nwmA18 TYR 26 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.73 2nwmA18 ILE 27 H 0.15 0.35 0.25 -0.55 8.25 8.45 2nwmA18 ILE 27 HA 0.19 0.26 0.74 -0.75 4.18 4.62 2nwmA18 ILE 27 HB 0.07 0.09 0.02 -0.04 1.89 2.03 2nwmA18 ILE 27 HG12 0.09 0.10 -0.01 -0.04 1.49 1.63 2nwmA18 ILE 27 HG13 0.06 -0.06 -0.11 -0.04 1.21 1.07 2nwmA18 ILE 27 HG23 0.07 -0.04 -0.04 -0.04 0.93 0.87 2nwmA18 ILE 27 HD13 0.18 -0.03 -0.27 -0.04 0.88 0.72 2nwmA18 HIS 28 H 0.21 0.16 0.32 -0.55 8.41 8.55 2nwmA18 HIS 28 HA 0.06 0.28 0.86 -0.75 4.63 5.08 2nwmA18 HIS 28 HB2 0.08 0.01 0.07 -0.04 3.26 3.38 2nwmA18 HIS 28 HB3 0.05 -0.05 -0.00 -0.04 3.20 3.16 2nwmA18 HIS 28 HD2 0.06 0.01 -0.09 -0.04 6.97 6.91 2nwmA18 HIS 28 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 2nwmA18 LYS 29 H 0.14 -0.00 0.30 -0.55 8.42 8.30 2nwmA18 LYS 29 HA 0.07 0.24 0.77 -0.75 4.32 4.65 2nwmA18 LYS 29 HB2 0.05 0.01 -0.01 -0.04 1.87 1.88 2nwmA18 LYS 29 HB3 0.08 0.11 -0.15 -0.04 1.79 1.79 2nwmA18 LYS 29 HG2 0.05 0.06 -0.08 -0.04 1.46 1.45 2nwmA18 LYS 29 HG3 0.07 -0.19 0.02 -0.04 1.46 1.32 2nwmA18 LYS 29 HD2 0.03 -0.02 -0.30 -0.04 1.69 1.36 2nwmA18 LYS 29 HD3 0.01 0.06 -0.13 -0.04 1.68 1.58 2nwmA18 LYS 29 HE2 -0.02 0.06 -0.21 -0.04 2.99 2.78 2nwmA18 LYS 29 HE3 0.03 -0.12 -0.32 -0.04 2.99 2.54 2nwmA18 GLU 30 H 0.04 0.24 0.09 -0.55 8.60 8.41 2nwmA18 GLU 30 HA 0.02 0.16 1.05 -0.75 4.29 4.77 2nwmA18 GLU 30 HB2 0.02 0.03 -0.02 -0.04 2.09 2.08 2nwmA18 GLU 30 HB3 0.02 -0.01 0.15 -0.04 1.99 2.10 2nwmA18 GLU 30 HG2 0.00 0.01 -0.15 -0.04 2.34 2.16 2nwmA18 GLU 30 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 2nwmA18 VAL 31 H 0.05 0.46 0.28 -0.55 8.24 8.48 2nwmA18 VAL 31 HA 0.04 0.09 0.75 -0.75 4.13 4.27 2nwmA18 VAL 31 HB 0.16 -0.24 0.27 -0.04 2.12 2.26 2nwmA18 VAL 31 HG13 0.09 -0.00 -0.00 -0.04 0.97 1.01 2nwmA18 VAL 31 HG23 0.09 0.03 -0.34 -0.04 0.95 0.69 2nwmA18 ASP 32 H 0.03 0.32 0.21 -0.55 8.40 8.41 2nwmA18 ASP 32 HA 0.00 0.10 0.31 -0.75 4.63 4.29 2nwmA18 ASP 32 HB2 0.00 0.04 0.07 -0.04 2.71 2.79 2nwmA18 ASP 32 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 2nwmA18 LYS 33 H 0.04 -0.06 -0.51 -0.55 8.42 7.35 2nwmA18 LYS 33 HA 0.02 0.10 0.40 -0.75 4.32 4.09 2nwmA18 LYS 33 HB2 0.08 -0.09 0.05 -0.04 1.87 1.86 2nwmA18 LYS 33 HB3 0.09 0.06 -0.09 -0.04 1.79 1.81 2nwmA18 LYS 33 HG2 0.05 0.02 -0.01 -0.04 1.46 1.49 2nwmA18 LYS 33 HG3 0.03 0.05 0.03 -0.04 1.46 1.52 2nwmA18 LYS 33 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 2nwmA18 LYS 33 HD3 0.04 -0.08 0.01 -0.04 1.68 1.61 2nwmA18 LYS 33 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 2nwmA18 LYS 33 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 2nwmA18 ASN 34 H 0.08 -0.02 -0.06 -0.55 8.53 7.98 2nwmA18 ASN 34 HA -0.10 0.06 0.25 -0.75 4.76 4.22 2nwmA18 ASN 34 HB2 -0.05 0.01 -0.45 -0.04 2.88 2.36 2nwmA18 ASN 34 HB3 -0.29 -0.07 0.19 -0.04 2.79 2.58 2nwmA18 ASN 34 HD21 -0.05 0.10 0.17 -0.04 7.03 7.21 2nwmA18 ASN 34 HD22 -0.07 -0.09 0.11 -0.04 7.74 7.65 2nwmA18 TRP 35 H 0.10 0.53 0.32 -0.55 7.97 8.38 2nwmA18 TRP 35 HA -0.12 0.06 0.60 -0.75 4.62 4.40 2nwmA18 TRP 35 HB2 -0.04 -0.08 -0.28 -0.04 3.23 2.79 2nwmA18 TRP 35 HB3 -0.04 0.03 -0.04 -0.04 3.23 3.14 2nwmA18 TRP 35 HD1 -0.08 0.02 -0.12 -0.04 7.22 7.00 2nwmA18 TRP 35 HE1 0.03 0.00 -0.17 -0.04 10.20 10.02 2nwmA18 TRP 35 HE3 -0.02 -0.07 -0.16 -0.04 7.59 7.30 2nwmA18 TRP 35 HZ2 0.04 -0.02 -0.02 -0.04 7.44 7.41 2nwmA18 TRP 35 HZ3 -0.00 -0.00 -0.05 -0.04 7.13 7.03 2nwmA18 TRP 35 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.14 2nwmA18 LEU 36 H 0.36 0.34 0.24 -0.55 8.37 8.77 2nwmA18 LEU 36 HA 0.05 0.00 0.62 -0.75 4.35 4.28 2nwmA18 LEU 36 HB2 -0.03 0.13 0.31 -0.04 1.64 2.00 2nwmA18 LEU 36 HB3 -0.08 -0.02 -0.13 -0.04 1.64 1.36 2nwmA18 LEU 36 HG -0.47 0.10 -0.15 -0.04 1.64 1.08 2nwmA18 LEU 36 HD13 -0.18 -0.01 -0.30 -0.04 0.93 0.39 2nwmA18 LEU 36 HD23 -0.58 -0.04 -0.32 -0.04 0.89 -0.09 2nwmA18 GLU 37 H 0.07 0.38 0.38 -0.55 8.60 8.89 2nwmA18 GLU 37 HA 0.13 0.22 1.11 -0.75 4.29 4.99 2nwmA18 GLU 37 HB2 0.09 0.00 0.12 -0.04 2.09 2.27 2nwmA18 GLU 37 HB3 0.21 -0.36 0.35 -0.04 1.99 2.15 2nwmA18 GLU 37 HG2 0.13 0.03 -0.07 -0.04 2.34 2.39 2nwmA18 GLU 37 HG3 0.07 0.19 0.12 -0.04 2.34 2.68 2nwmA18 GLY 38 H 0.27 0.68 0.46 -0.55 8.43 9.29 2nwmA18 GLY 38 HA2 0.43 0.19 0.93 -0.51 4.01 5.05 2nwmA18 GLY 38 HA3 0.48 -0.06 0.09 -0.51 4.01 4.01 2nwmA18 GLU 39 H 0.25 0.35 0.19 -0.55 8.60 8.84 2nwmA18 GLU 39 HA 0.15 0.33 1.07 -0.75 4.29 5.08 2nwmA18 GLU 39 HB2 0.24 -0.03 -0.02 -0.04 2.09 2.25 2nwmA18 GLU 39 HB3 0.21 -0.06 -0.02 -0.04 1.99 2.08 2nwmA18 GLU 39 HG2 0.10 0.10 0.09 -0.04 2.34 2.58 2nwmA18 GLU 39 HG3 0.12 -0.06 -0.09 -0.04 2.34 2.26 2nwmA18 HIS 40 H 0.18 0.68 0.21 -0.55 8.41 8.93 2nwmA18 HIS 40 HA 0.15 0.08 0.76 -0.75 4.63 4.86 2nwmA18 HIS 40 HB2 0.04 0.04 -0.34 -0.04 3.26 2.96 2nwmA18 HIS 40 HB3 0.06 0.02 -0.03 -0.04 3.20 3.21 2nwmA18 HIS 40 HD2 0.04 0.11 0.07 -0.04 6.97 7.14 2nwmA18 HIS 40 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 2nwmA18 HIS 41 H -0.23 0.21 0.16 -0.55 8.41 8.01 2nwmA18 HIS 41 HA -0.09 0.05 0.36 -0.75 4.63 4.19 2nwmA18 HIS 41 HB2 0.05 -0.01 -0.27 -0.04 3.26 2.99 2nwmA18 HIS 41 HB3 0.02 0.05 0.27 -0.04 3.20 3.50 2nwmA18 HIS 41 HD2 -0.22 -0.00 0.07 -0.04 6.97 6.77 2nwmA18 HIS 41 HE1 0.01 -0.00 0.03 -0.04 7.75 7.74 2nwmA18 GLY 42 H 0.02 0.04 -0.38 -0.55 8.43 7.57 2nwmA18 GLY 42 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 2nwmA18 GLY 42 HA3 0.01 0.13 0.53 -0.51 4.01 4.17 2nwmA18 ARG 43 H 0.11 0.62 -0.49 -0.55 8.46 8.14 2nwmA18 ARG 43 HA 0.05 0.06 0.62 -0.75 4.34 4.33 2nwmA18 ARG 43 HB2 0.10 0.05 0.11 -0.04 1.90 2.12 2nwmA18 ARG 43 HB3 0.11 -0.07 0.05 -0.04 1.80 1.85 2nwmA18 ARG 43 HG2 0.05 -0.04 0.11 -0.04 1.67 1.75 2nwmA18 ARG 43 HG3 0.05 -0.04 0.04 -0.04 1.67 1.68 2nwmA18 ARG 43 HD2 0.05 -0.09 -0.12 -0.04 3.22 3.03 2nwmA18 ARG 43 HD3 0.05 0.14 -0.10 -0.04 3.22 3.27 2nwmA18 LEU 44 H 0.04 0.14 0.22 -0.55 8.37 8.23 2nwmA18 LEU 44 HA 0.06 0.08 0.86 -0.75 4.35 4.59 2nwmA18 LEU 44 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 2nwmA18 LEU 44 HB3 0.01 -0.01 0.17 -0.04 1.64 1.77 2nwmA18 LEU 44 HG 0.00 0.07 -0.03 -0.04 1.64 1.64 2nwmA18 LEU 44 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 2nwmA18 LEU 44 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.75 2nwmA18 GLY 45 H 0.08 0.26 0.30 -0.55 8.43 8.52 2nwmA18 GLY 45 HA2 0.06 0.45 0.60 -0.51 4.01 4.60 2nwmA18 GLY 45 HA3 0.09 -0.03 0.18 -0.51 4.01 3.74 2nwmA18 ILE 46 H 0.15 0.23 0.25 -0.55 8.25 8.34 2nwmA18 ILE 46 HA 0.32 -0.06 0.96 -0.75 4.18 4.65 2nwmA18 ILE 46 HB -0.02 -0.00 -0.01 -0.04 1.89 1.82 2nwmA18 ILE 46 HG12 0.02 0.16 0.21 -0.04 1.49 1.84 2nwmA18 ILE 46 HG13 0.06 0.17 -0.20 -0.04 1.21 1.20 2nwmA18 ILE 46 HG23 -0.05 -0.03 0.00 -0.04 0.93 0.81 2nwmA18 ILE 46 HD13 -0.11 -0.02 -0.09 -0.04 0.88 0.62 2nwmA18 PHE 47 H 0.35 0.35 0.15 -0.55 8.34 8.63 2nwmA18 PHE 47 HA 0.34 0.10 0.59 -0.75 4.62 4.89 2nwmA18 PHE 47 HB2 0.00 0.07 0.05 -0.04 3.15 3.24 2nwmA18 PHE 47 HB3 0.17 0.10 -0.19 -0.04 3.06 3.10 2nwmA18 PHE 47 HD2 0.07 -0.04 -0.28 -0.04 7.28 6.99 2nwmA18 PHE 47 HE2 0.08 0.02 -0.32 -0.04 7.38 7.13 2nwmA18 PHE 47 HZ 0.07 0.00 -0.27 -0.04 7.32 7.08 2nwmA18 PRO 48 HA -0.51 0.07 0.45 -0.51 4.44 3.94 2nwmA18 PRO 48 HB2 -0.38 -0.10 -0.01 -0.04 2.28 1.75 2nwmA18 PRO 48 HB3 -0.77 0.17 0.15 -0.04 2.02 1.53 2nwmA18 PRO 48 HG2 -0.81 0.02 0.09 -0.04 2.03 1.29 2nwmA18 PRO 48 HG3 -0.94 0.08 0.09 -0.04 2.03 1.22 2nwmA18 PRO 48 HD2 -0.29 0.14 0.21 -0.04 3.68 3.70 2nwmA18 PRO 48 HD3 -0.24 0.13 0.19 -0.04 3.65 3.69 2nwmA18 ALA 49 H -0.24 0.16 -0.01 -0.55 8.40 7.76 2nwmA18 ALA 49 HA -0.23 0.13 0.26 -0.75 4.34 3.74 2nwmA18 ALA 49 HB3 -0.11 0.03 -0.05 -0.04 1.41 1.24 2nwmA18 ASN 50 H -0.14 0.03 -0.31 -0.55 8.53 7.56 2nwmA18 ASN 50 HA -0.06 0.12 0.34 -0.75 4.76 4.41 2nwmA18 ASN 50 HB2 -0.10 -0.06 0.03 -0.04 2.88 2.71 2nwmA18 ASN 50 HB3 -0.07 0.04 -0.06 -0.04 2.79 2.66 2nwmA18 ASN 50 HD21 -0.09 -0.00 0.01 -0.04 7.03 6.90 2nwmA18 ASN 50 HD22 -0.08 0.02 0.02 -0.04 7.74 7.65 2nwmA18 TYR 51 H 0.09 0.25 -0.75 -0.55 8.29 7.33 2nwmA18 TYR 51 HA 0.01 0.15 0.71 -0.75 4.56 4.67 2nwmA18 TYR 51 HB2 -0.16 0.09 0.03 -0.04 3.06 2.97 2nwmA18 TYR 51 HB3 0.10 0.08 0.19 -0.04 2.98 3.30 2nwmA18 TYR 51 HD2 -0.05 0.03 -0.21 -0.04 7.15 6.88 2nwmA18 TYR 51 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 2nwmA18 VAL 52 H 0.13 0.55 -0.44 -0.55 8.24 7.94 2nwmA18 VAL 52 HA 0.19 -0.00 0.49 -0.75 4.13 4.05 2nwmA18 VAL 52 HB 0.45 0.04 -0.32 -0.04 2.12 2.24 2nwmA18 VAL 52 HG13 0.06 0.05 -0.19 -0.04 0.97 0.85 2nwmA18 VAL 52 HG23 0.18 0.02 -0.33 -0.04 0.95 0.78 2nwmA18 GLU 53 H 0.08 0.50 0.09 -0.55 8.60 8.72 2nwmA18 GLU 53 HA 0.05 0.16 0.95 -0.75 4.29 4.69 2nwmA18 GLU 53 HB2 0.04 -0.01 -0.08 -0.04 2.09 2.00 2nwmA18 GLU 53 HB3 0.02 0.07 0.12 -0.04 1.99 2.15 2nwmA18 GLU 53 HG2 0.01 -0.01 -0.16 -0.04 2.34 2.14 2nwmA18 GLU 53 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 2nwmA18 VAL 54 H 0.03 0.18 0.10 -0.55 8.24 7.99 2nwmA18 VAL 54 HA 0.03 0.02 0.59 -0.75 4.13 4.02 2nwmA18 VAL 54 HB 0.02 -0.01 0.02 -0.04 2.12 2.11 2nwmA18 VAL 54 HG13 0.01 -0.01 0.10 -0.04 0.97 1.04 2nwmA18 VAL 54 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 2nwmA18 LEU 55 H 0.02 0.28 0.32 -0.55 8.37 8.44 2nwmA18 LEU 55 HA 0.01 0.08 0.58 -0.75 4.35 4.27 2nwmA18 LEU 55 HB2 0.00 -0.00 0.09 -0.04 1.64 1.69 2nwmA18 LEU 55 HB3 0.01 0.09 -0.09 -0.04 1.64 1.61 2nwmA18 LEU 55 HG 0.01 -0.08 0.08 -0.04 1.64 1.60 2nwmA18 LEU 55 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2nwmA18 LEU 55 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 2nwmA18 PRO 56 HA 0.02 -0.08 0.56 -0.51 4.44 4.44 2nwmA18 PRO 56 HB2 0.02 0.06 0.05 -0.04 2.28 2.37 2nwmA18 PRO 56 HB3 0.03 -0.11 0.22 -0.04 2.02 2.13 2nwmA18 PRO 56 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 2nwmA18 PRO 56 HG3 0.03 -0.05 0.19 -0.04 2.03 2.15 2nwmA18 PRO 56 HD2 0.01 0.11 0.14 -0.04 3.68 3.90 2nwmA18 PRO 56 HD3 0.02 0.08 0.05 -0.04 3.65 3.76 2nwmA18 LEU 57 H 0.03 0.13 0.24 -0.55 8.37 8.21 2nwmA18 LEU 57 HA 0.01 0.20 0.89 -0.75 4.35 4.69 2nwmA18 LEU 57 HB2 0.01 -0.07 0.02 -0.04 1.64 1.55 2nwmA18 LEU 57 HB3 0.01 0.13 -0.03 -0.04 1.64 1.70 2nwmA18 LEU 57 HG 0.00 0.01 -0.05 -0.04 1.64 1.57 2nwmA18 LEU 57 HD13 -0.01 0.06 -0.06 -0.04 0.93 0.88 2nwmA18 LEU 57 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.79 2nwmA18 GLU 58 H 0.02 0.18 0.05 -0.55 8.60 8.30 2nwmA18 GLU 58 HA 0.03 0.26 0.76 -0.75 4.29 4.58 2nwmA18 GLU 58 HB2 0.02 0.01 -0.13 -0.04 2.09 1.95 2nwmA18 GLU 58 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 2nwmA18 GLU 58 HG2 0.02 0.01 0.06 -0.04 2.34 2.38 2nwmA18 GLU 58 HG3 0.02 0.02 0.00 -0.04 2.34 2.33