============================================================================= 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 -9.976 -2.647 6.039 -99.200 -91.000 PHE 10 1.000 -3.116 4.946 6.713 -99.200 -91.000 TYR 27 0.840 1.086 -2.575 -10.372 -99.200 -91.000 HIS 29 0.900 10.485 -2.829 -6.631 -99.200 -91.000 TRP 36 1.040 4.321 2.677 7.592 -99.200 -91.000 TRP6 36 1.020 5.685 4.589 7.818 -99.200 -91.000 HIS 41 0.900 -0.314 2.787 -9.310 -99.200 -91.000 HIS 42 0.900 1.229 8.781 -12.866 -99.200 -91.000 PHE 48 1.000 -1.014 0.628 2.464 -99.200 -91.000 TYR 52 0.840 -6.168 1.745 7.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA1 MET 0 HA 0.02 -0.08 0.16 -0.75 4.52 3.87 2nwmA1 MET 0 HB2 0.12 -0.06 0.05 -0.04 2.15 2.22 2nwmA1 MET 0 HB3 0.04 0.18 0.23 -0.04 2.03 2.44 2nwmA1 MET 0 HG2 0.01 -0.05 0.06 -0.04 2.63 2.61 2nwmA1 MET 0 HG3 0.01 -0.04 0.04 -0.04 2.56 2.53 2nwmA1 MET 0 HE3 -0.13 -0.02 0.03 -0.04 2.10 1.94 2nwmA1 LYS 1 H 0.02 0.09 0.06 -0.55 8.42 8.04 2nwmA1 LYS 1 HA -0.00 -0.08 0.46 -0.75 4.32 3.94 2nwmA1 LYS 1 HB2 0.00 -0.05 -0.28 -0.04 1.87 1.50 2nwmA1 LYS 1 HB3 0.01 0.12 0.20 -0.04 1.79 2.07 2nwmA1 LYS 1 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.32 2nwmA1 LYS 1 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.39 2nwmA1 LYS 1 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2nwmA1 LYS 1 HD3 -0.00 0.00 0.08 -0.04 1.68 1.72 2nwmA1 LYS 1 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2nwmA1 LYS 1 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2nwmA1 ALA 2 H -0.03 0.05 0.21 -0.55 8.40 8.09 2nwmA1 ALA 2 HA -0.10 0.28 1.01 -0.75 4.34 4.78 2nwmA1 ALA 2 HB3 -0.20 -0.02 0.01 -0.04 1.41 1.17 2nwmA1 ALA 3 H -0.08 0.42 0.23 -0.55 8.40 8.42 2nwmA1 ALA 3 HA -0.01 0.11 0.81 -0.75 4.34 4.50 2nwmA1 ALA 3 HB3 0.05 0.03 -0.19 -0.04 1.41 1.26 2nwmA1 ARG 4 H -0.00 0.27 0.14 -0.55 8.46 8.31 2nwmA1 ARG 4 HA -0.04 0.23 0.91 -0.75 4.34 4.68 2nwmA1 ARG 4 HB2 -0.04 -0.03 -0.04 -0.04 1.90 1.75 2nwmA1 ARG 4 HB3 -0.03 -0.00 0.08 -0.04 1.80 1.81 2nwmA1 ARG 4 HG2 -0.05 0.07 -0.20 -0.04 1.67 1.45 2nwmA1 ARG 4 HG3 -0.04 0.04 -0.31 -0.04 1.67 1.32 2nwmA1 ARG 4 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.11 2nwmA1 ARG 4 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.05 2nwmA1 LEU 5 H -0.03 0.72 0.23 -0.55 8.37 8.75 2nwmA1 LEU 5 HA 0.04 0.06 0.46 -0.75 4.35 4.15 2nwmA1 LEU 5 HB2 -0.08 0.17 0.09 -0.04 1.64 1.78 2nwmA1 LEU 5 HB3 -0.04 -0.18 -0.12 -0.04 1.64 1.26 2nwmA1 LEU 5 HG 0.05 -0.06 0.13 -0.04 1.64 1.71 2nwmA1 LEU 5 HD13 -0.50 0.01 -0.07 -0.04 0.93 0.33 2nwmA1 LEU 5 HD23 -0.00 -0.05 -0.34 -0.04 0.89 0.46 2nwmA1 LYS 6 H 0.07 0.30 0.24 -0.55 8.42 8.49 2nwmA1 LYS 6 HA -0.26 0.13 0.87 -0.75 4.32 4.30 2nwmA1 LYS 6 HB2 -0.16 -0.02 0.02 -0.04 1.87 1.67 2nwmA1 LYS 6 HB3 -1.02 0.00 0.11 -0.04 1.79 0.84 2nwmA1 LYS 6 HG2 -0.16 0.10 -0.08 -0.04 1.46 1.28 2nwmA1 LYS 6 HG3 -0.11 0.01 -0.05 -0.04 1.46 1.27 2nwmA1 LYS 6 HD2 -0.33 -0.03 0.09 -0.04 1.69 1.38 2nwmA1 LYS 6 HD3 -0.15 0.00 0.01 -0.04 1.68 1.51 2nwmA1 LYS 6 HE2 -0.10 0.00 -0.01 -0.04 2.99 2.85 2nwmA1 LYS 6 HE3 -0.19 0.00 -0.01 -0.04 2.99 2.76 2nwmA1 PHE 7 H 0.08 0.15 0.04 -0.55 8.34 8.06 2nwmA1 PHE 7 HA 0.02 0.07 0.67 -0.75 4.62 4.62 2nwmA1 PHE 7 HB2 -0.29 0.05 0.02 -0.04 3.15 2.89 2nwmA1 PHE 7 HB3 -0.19 0.03 0.03 -0.04 3.06 2.89 2nwmA1 PHE 7 HD2 -0.11 0.02 -0.15 -0.04 7.28 7.00 2nwmA1 PHE 7 HE2 -0.07 -0.04 -0.14 -0.04 7.38 7.09 2nwmA1 PHE 7 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.12 2nwmA1 ASP 8 H 0.19 0.14 0.12 -0.55 8.40 8.30 2nwmA1 ASP 8 HA 0.14 -0.01 0.54 -0.75 4.63 4.55 2nwmA1 ASP 8 HB2 0.09 0.06 0.01 -0.04 2.71 2.82 2nwmA1 ASP 8 HB3 0.08 -0.05 0.16 -0.04 2.70 2.85 2nwmA1 PHE 9 H 0.17 0.44 0.38 -0.55 8.34 8.78 2nwmA1 PHE 9 HA -0.15 0.14 0.96 -0.75 4.62 4.82 2nwmA1 PHE 9 HB2 -0.43 0.10 0.01 -0.04 3.15 2.80 2nwmA1 PHE 9 HB3 -0.25 0.01 0.14 -0.04 3.06 2.92 2nwmA1 PHE 9 HD2 -0.68 0.06 -0.01 -0.04 7.28 6.61 2nwmA1 PHE 9 HE2 -0.04 -0.01 0.05 -0.04 7.38 7.34 2nwmA1 PHE 9 HZ 0.07 -0.05 0.06 -0.04 7.32 7.36 2nwmA1 GLN 10 H -0.81 0.21 0.12 -0.55 8.47 7.44 2nwmA1 GLN 10 HA -0.23 0.10 0.95 -0.75 4.36 4.43 2nwmA1 GLN 10 HB2 -0.15 -0.02 -0.08 -0.04 2.15 1.86 2nwmA1 GLN 10 HB3 -0.25 0.01 0.03 -0.04 2.02 1.76 2nwmA1 GLN 10 HG2 -0.12 0.15 -0.13 -0.04 2.40 2.26 2nwmA1 GLN 10 HG3 -0.10 -0.03 0.03 -0.04 2.39 2.24 2nwmA1 GLN 10 HE21 -0.05 0.04 -0.03 -0.04 6.97 6.89 2nwmA1 GLN 10 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.56 2nwmA1 ALA 11 H -0.17 0.09 -0.00 -0.55 8.40 7.77 2nwmA1 ALA 11 HA -0.12 0.00 0.32 -0.75 4.34 3.78 2nwmA1 ALA 11 HB3 -0.01 0.03 -0.35 -0.04 1.41 1.03 2nwmA1 GLN 12 H 0.02 0.02 0.22 -0.55 8.47 8.19 2nwmA1 GLN 12 HA -0.03 0.21 0.81 -0.75 4.36 4.60 2nwmA1 GLN 12 HB2 0.03 -0.01 0.00 -0.04 2.15 2.13 2nwmA1 GLN 12 HB3 -0.03 0.05 0.05 -0.04 2.02 2.06 2nwmA1 GLN 12 HG2 0.05 0.06 0.16 -0.04 2.40 2.64 2nwmA1 GLN 12 HG3 0.16 -0.09 0.13 -0.04 2.39 2.54 2nwmA1 GLN 12 HE21 0.04 -0.00 -0.03 -0.04 6.97 6.94 2nwmA1 GLN 12 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 2nwmA1 SER 13 H 0.12 -0.05 0.16 -0.55 8.46 8.13 2nwmA1 SER 13 HA 0.06 0.30 0.89 -0.75 4.49 4.99 2nwmA1 SER 13 HB2 0.25 -0.04 0.14 -0.04 3.95 4.25 2nwmA1 SER 13 HB3 0.14 -0.08 0.08 -0.04 3.93 4.03 2nwmA1 PRO 14 HA 0.02 0.12 0.34 -0.51 4.44 4.42 2nwmA1 PRO 14 HB2 0.02 0.01 0.00 -0.04 2.28 2.28 2nwmA1 PRO 14 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2nwmA1 PRO 14 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 2nwmA1 PRO 14 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 2nwmA1 PRO 14 HD2 0.06 0.05 0.22 -0.04 3.68 3.96 2nwmA1 PRO 14 HD3 0.04 0.22 0.26 -0.04 3.65 4.12 2nwmA1 LYS 15 H 0.05 -0.03 -0.36 -0.55 8.42 7.52 2nwmA1 LYS 15 HA -0.01 0.15 0.56 -0.75 4.32 4.26 2nwmA1 LYS 15 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 2nwmA1 LYS 15 HB3 -0.01 -0.05 -0.03 -0.04 1.79 1.66 2nwmA1 LYS 15 HG2 -0.08 0.07 0.07 -0.04 1.46 1.47 2nwmA1 LYS 15 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.38 2nwmA1 LYS 15 HD2 -0.27 -0.02 -0.15 -0.04 1.69 1.21 2nwmA1 LYS 15 HD3 -0.16 -0.01 -0.08 -0.04 1.68 1.39 2nwmA1 LYS 15 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2nwmA1 LYS 15 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 2nwmA1 GLU 16 H 0.05 -0.01 -0.24 -0.55 8.60 7.85 2nwmA1 GLU 16 HA -0.06 0.01 0.58 -0.75 4.29 4.07 2nwmA1 GLU 16 HB2 0.12 -0.05 0.21 -0.04 2.09 2.33 2nwmA1 GLU 16 HB3 0.14 0.02 0.10 -0.04 1.99 2.20 2nwmA1 GLU 16 HG2 -0.02 0.08 0.03 -0.04 2.34 2.38 2nwmA1 GLU 16 HG3 0.45 -0.12 0.08 -0.04 2.34 2.71 2nwmA1 LEU 17 H 0.09 0.31 0.25 -0.55 8.37 8.48 2nwmA1 LEU 17 HA 0.03 0.21 0.93 -0.75 4.35 4.77 2nwmA1 LEU 17 HB2 0.04 0.22 -0.01 -0.04 1.64 1.84 2nwmA1 LEU 17 HB3 0.08 -0.11 0.03 -0.04 1.64 1.59 2nwmA1 LEU 17 HG 0.04 0.09 -0.26 -0.04 1.64 1.47 2nwmA1 LEU 17 HD13 0.04 0.02 -0.08 -0.04 0.93 0.88 2nwmA1 LEU 17 HD23 0.08 -0.01 -0.23 -0.04 0.89 0.68 2nwmA1 THR 18 H 0.01 0.21 0.13 -0.55 8.28 8.07 2nwmA1 THR 18 HA -0.03 0.14 0.74 -0.75 4.39 4.49 2nwmA1 THR 18 HB -0.02 0.04 0.18 -0.04 4.32 4.48 2nwmA1 THR 18 HG23 -0.05 0.07 0.06 -0.04 1.22 1.26 2nwmA1 LEU 19 H 0.00 0.38 0.24 -0.55 8.37 8.44 2nwmA1 LEU 19 HA -0.00 0.09 0.75 -0.75 4.35 4.43 2nwmA1 LEU 19 HB2 -0.03 0.02 -0.02 -0.04 1.64 1.57 2nwmA1 LEU 19 HB3 -0.01 0.04 -0.30 -0.04 1.64 1.33 2nwmA1 LEU 19 HG -0.15 -0.02 -0.10 -0.04 1.64 1.32 2nwmA1 LEU 19 HD13 -0.20 0.00 -0.19 -0.04 0.93 0.51 2nwmA1 LEU 19 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.56 2nwmA1 GLN 20 H -0.00 0.15 0.12 -0.55 8.47 8.19 2nwmA1 GLN 20 HA 0.04 0.04 0.77 -0.75 4.36 4.45 2nwmA1 GLN 20 HB2 0.01 -0.00 0.08 -0.04 2.15 2.19 2nwmA1 GLN 20 HB3 0.00 0.16 -0.01 -0.04 2.02 2.13 2nwmA1 GLN 20 HG2 0.03 -0.19 0.13 -0.04 2.40 2.34 2nwmA1 GLN 20 HG3 0.03 0.01 0.02 -0.04 2.39 2.41 2nwmA1 GLN 20 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2nwmA1 GLN 20 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2nwmA1 LYS 21 H 0.02 0.03 -0.02 -0.55 8.42 7.90 2nwmA1 LYS 21 HA -0.04 0.01 0.02 -0.75 4.32 3.56 2nwmA1 LYS 21 HB2 -0.04 0.00 -0.05 -0.04 1.87 1.74 2nwmA1 LYS 21 HB3 -0.09 0.12 -0.06 -0.04 1.79 1.72 2nwmA1 LYS 21 HG2 -0.18 0.21 -0.57 -0.04 1.46 0.88 2nwmA1 LYS 21 HG3 -0.02 -0.13 -0.39 -0.04 1.46 0.88 2nwmA1 LYS 21 HD2 0.04 -0.10 0.04 -0.04 1.69 1.62 2nwmA1 LYS 21 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.65 2nwmA1 LYS 21 HE2 -0.08 0.20 -0.02 -0.04 2.99 3.04 2nwmA1 LYS 21 HE3 0.04 -0.04 0.07 -0.04 2.99 3.02 2nwmA1 GLY 22 H -0.05 0.60 0.16 -0.55 8.43 8.59 2nwmA1 GLY 22 HA2 -0.04 0.01 0.34 -0.51 4.01 3.81 2nwmA1 GLY 22 HA3 -0.03 0.12 0.63 -0.51 4.01 4.23 2nwmA1 ASP 23 H -0.03 0.26 -0.37 -0.55 8.40 7.71 2nwmA1 ASP 23 HA -0.02 0.07 0.59 -0.75 4.63 4.51 2nwmA1 ASP 23 HB2 -0.04 0.21 0.06 -0.04 2.71 2.91 2nwmA1 ASP 23 HB3 -0.04 -0.01 -0.12 -0.04 2.70 2.49 2nwmA1 ILE 24 H -0.07 0.19 0.21 -0.55 8.25 8.03 2nwmA1 ILE 24 HA -0.10 0.26 1.04 -0.75 4.18 4.63 2nwmA1 ILE 24 HB -0.09 0.02 -0.07 -0.04 1.89 1.71 2nwmA1 ILE 24 HG12 -0.26 -0.01 -0.15 -0.04 1.49 1.03 2nwmA1 ILE 24 HG13 -0.27 0.09 -0.11 -0.04 1.21 0.88 2nwmA1 ILE 24 HG23 -0.09 -0.00 0.03 -0.04 0.93 0.83 2nwmA1 ILE 24 HD13 -0.11 -0.05 -0.29 -0.04 0.88 0.39 2nwmA1 VAL 25 H -0.13 0.43 0.25 -0.55 8.24 8.24 2nwmA1 VAL 25 HA -0.33 0.17 0.88 -0.75 4.13 4.09 2nwmA1 VAL 25 HB 0.04 0.01 -0.12 -0.04 2.12 2.01 2nwmA1 VAL 25 HG13 -0.06 0.01 -0.32 -0.04 0.97 0.55 2nwmA1 VAL 25 HG23 0.10 0.00 -0.13 -0.04 0.95 0.88 2nwmA1 TYR 26 H 0.31 0.24 0.16 -0.55 8.29 8.44 2nwmA1 TYR 26 HA 0.03 0.17 0.87 -0.75 4.56 4.87 2nwmA1 TYR 26 HB2 0.09 0.00 0.25 -0.04 3.06 3.37 2nwmA1 TYR 26 HB3 0.08 0.13 0.02 -0.04 2.98 3.16 2nwmA1 TYR 26 HD2 0.06 0.04 0.02 -0.04 7.15 7.23 2nwmA1 TYR 26 HE2 0.11 0.01 -0.04 -0.04 6.85 6.89 2nwmA1 ILE 27 H 0.06 0.32 0.24 -0.55 8.25 8.32 2nwmA1 ILE 27 HA 0.08 -0.03 0.74 -0.75 4.18 4.21 2nwmA1 ILE 27 HB 0.03 0.11 -0.02 -0.04 1.89 1.96 2nwmA1 ILE 27 HG12 0.01 0.11 0.06 -0.04 1.49 1.63 2nwmA1 ILE 27 HG13 -0.01 -0.07 -0.12 -0.04 1.21 0.97 2nwmA1 ILE 27 HG23 -0.01 -0.07 -0.07 -0.04 0.93 0.74 2nwmA1 ILE 27 HD13 0.05 -0.04 -0.33 -0.04 0.88 0.51 2nwmA1 HIS 28 H 0.14 0.21 0.32 -0.55 8.41 8.53 2nwmA1 HIS 28 HA 0.03 0.22 0.77 -0.75 4.63 4.89 2nwmA1 HIS 28 HB2 0.01 -0.01 0.17 -0.04 3.26 3.39 2nwmA1 HIS 28 HB3 0.00 -0.04 0.04 -0.04 3.20 3.17 2nwmA1 HIS 28 HD2 0.04 0.09 -0.09 -0.04 6.97 6.97 2nwmA1 HIS 28 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 2nwmA1 LYS 29 H 0.09 0.17 0.23 -0.55 8.42 8.35 2nwmA1 LYS 29 HA 0.00 0.23 0.91 -0.75 4.32 4.71 2nwmA1 LYS 29 HB2 0.01 0.01 0.00 -0.04 1.87 1.85 2nwmA1 LYS 29 HB3 0.03 0.06 -0.07 -0.04 1.79 1.76 2nwmA1 LYS 29 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 2nwmA1 LYS 29 HG3 0.02 0.01 -0.06 -0.04 1.46 1.40 2nwmA1 LYS 29 HD2 0.06 0.03 -0.02 -0.04 1.69 1.72 2nwmA1 LYS 29 HD3 0.12 -0.02 -0.04 -0.04 1.68 1.69 2nwmA1 LYS 29 HE2 0.04 0.06 0.19 -0.04 2.99 3.24 2nwmA1 LYS 29 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2nwmA1 GLU 30 H -0.00 0.21 0.11 -0.55 8.60 8.37 2nwmA1 GLU 30 HA -0.02 0.10 0.82 -0.75 4.29 4.44 2nwmA1 GLU 30 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.18 2nwmA1 GLU 30 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 2nwmA1 GLU 30 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 2nwmA1 GLU 30 HG3 -0.00 -0.01 -0.23 -0.04 2.34 2.06 2nwmA1 VAL 31 H -0.01 0.20 0.16 -0.55 8.24 8.04 2nwmA1 VAL 31 HA 0.02 0.15 0.84 -0.75 4.13 4.39 2nwmA1 VAL 31 HB 0.07 0.05 0.28 -0.04 2.12 2.48 2nwmA1 VAL 31 HG13 0.04 0.00 0.03 -0.04 0.97 1.01 2nwmA1 VAL 31 HG23 -0.00 -0.03 0.17 -0.04 0.95 1.04 2nwmA1 ASP 32 H 0.01 0.37 0.09 -0.55 8.40 8.33 2nwmA1 ASP 32 HA 0.01 0.07 0.32 -0.75 4.63 4.27 2nwmA1 ASP 32 HB2 0.00 0.04 0.08 -0.04 2.71 2.79 2nwmA1 ASP 32 HB3 0.00 0.05 0.07 -0.04 2.70 2.78 2nwmA1 LYS 33 H 0.03 0.01 -0.66 -0.55 8.42 7.25 2nwmA1 LYS 33 HA 0.01 0.08 0.30 -0.75 4.32 3.95 2nwmA1 LYS 33 HB2 0.03 0.04 0.04 -0.04 1.87 1.94 2nwmA1 LYS 33 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 2nwmA1 LYS 33 HG2 0.09 -0.02 -0.05 -0.04 1.46 1.43 2nwmA1 LYS 33 HG3 0.12 0.01 -0.33 -0.04 1.46 1.22 2nwmA1 LYS 33 HD2 0.10 0.01 -0.07 -0.04 1.69 1.69 2nwmA1 LYS 33 HD3 0.08 -0.02 -0.02 -0.04 1.68 1.68 2nwmA1 LYS 33 HE2 0.15 0.01 -0.02 -0.04 2.99 3.10 2nwmA1 LYS 33 HE3 0.35 0.00 -0.08 -0.04 2.99 3.22 2nwmA1 ASN 34 H 0.05 0.12 -0.62 -0.55 8.53 7.53 2nwmA1 ASN 34 HA 0.02 -0.02 0.23 -0.75 4.76 4.23 2nwmA1 ASN 34 HB2 -0.03 0.12 0.24 -0.04 2.88 3.18 2nwmA1 ASN 34 HB3 -0.07 0.04 0.27 -0.04 2.79 2.99 2nwmA1 ASN 34 HD21 -0.09 0.07 0.09 -0.04 7.03 7.06 2nwmA1 ASN 34 HD22 -0.08 -0.04 0.08 -0.04 7.74 7.66 2nwmA1 TRP 35 H 0.14 0.25 0.05 -0.55 7.97 7.87 2nwmA1 TRP 35 HA -0.11 0.04 0.52 -0.75 4.62 4.30 2nwmA1 TRP 35 HB2 -0.03 -0.02 -0.41 -0.04 3.23 2.74 2nwmA1 TRP 35 HB3 -0.04 -0.01 -0.09 -0.04 3.23 3.05 2nwmA1 TRP 35 HD1 -0.08 -0.06 -0.52 -0.04 7.22 6.52 2nwmA1 TRP 35 HE1 0.10 -0.01 -0.06 -0.04 10.20 10.19 2nwmA1 TRP 35 HE3 0.00 -0.02 -0.12 -0.04 7.59 7.42 2nwmA1 TRP 35 HZ2 0.09 -0.04 -0.03 -0.04 7.44 7.42 2nwmA1 TRP 35 HZ3 0.02 -0.00 -0.07 -0.04 7.13 7.03 2nwmA1 TRP 35 HH2 0.04 -0.05 -0.04 -0.04 7.19 7.09 2nwmA1 LEU 36 H -0.17 0.44 0.16 -0.55 8.37 8.26 2nwmA1 LEU 36 HA -0.10 -0.04 0.78 -0.75 4.35 4.24 2nwmA1 LEU 36 HB2 -0.22 -0.06 0.04 -0.04 1.64 1.36 2nwmA1 LEU 36 HB3 -0.57 0.09 0.05 -0.04 1.64 1.17 2nwmA1 LEU 36 HG -0.14 0.10 -0.12 -0.04 1.64 1.43 2nwmA1 LEU 36 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.81 2nwmA1 LEU 36 HD23 -0.20 0.01 -0.18 -0.04 0.89 0.49 2nwmA1 GLU 37 H -0.09 0.22 0.28 -0.55 8.60 8.47 2nwmA1 GLU 37 HA -0.19 0.15 0.92 -0.75 4.29 4.41 2nwmA1 GLU 37 HB2 -0.09 0.01 0.01 -0.04 2.09 1.98 2nwmA1 GLU 37 HB3 -0.04 -0.01 0.22 -0.04 1.99 2.11 2nwmA1 GLU 37 HG2 -0.04 -0.05 -0.16 -0.04 2.34 2.05 2nwmA1 GLU 37 HG3 -0.10 0.06 -0.05 -0.04 2.34 2.21 2nwmA1 GLY 38 H -0.08 0.35 0.16 -0.55 8.43 8.31 2nwmA1 GLY 38 HA2 0.03 0.09 0.90 -0.51 4.01 4.52 2nwmA1 GLY 38 HA3 0.03 0.06 0.20 -0.51 4.01 3.79 2nwmA1 GLU 39 H 0.08 0.47 0.24 -0.55 8.60 8.84 2nwmA1 GLU 39 HA 0.05 0.15 1.04 -0.75 4.29 4.78 2nwmA1 GLU 39 HB2 -0.05 -0.05 -0.11 -0.04 2.09 1.84 2nwmA1 GLU 39 HB3 -0.01 -0.04 -0.12 -0.04 1.99 1.77 2nwmA1 GLU 39 HG2 -0.01 0.13 -0.72 -0.04 2.34 1.70 2nwmA1 GLU 39 HG3 -0.03 -0.03 -0.11 -0.04 2.34 2.13 2nwmA1 HIS 40 H 0.12 1.12 0.33 -0.55 8.41 9.43 2nwmA1 HIS 40 HA 0.08 0.06 0.80 -0.75 4.63 4.83 2nwmA1 HIS 40 HB2 0.12 -0.02 -0.22 -0.04 3.26 3.10 2nwmA1 HIS 40 HB3 0.09 0.03 0.01 -0.04 3.20 3.29 2nwmA1 HIS 40 HD2 0.07 -0.01 -0.03 -0.04 6.97 6.95 2nwmA1 HIS 40 HE1 0.31 -0.01 0.06 -0.04 7.75 8.06 2nwmA1 HIS 41 H -0.20 0.19 0.16 -0.55 8.41 8.02 2nwmA1 HIS 41 HA -0.18 0.05 0.36 -0.75 4.63 4.11 2nwmA1 HIS 41 HB2 -0.32 -0.01 -0.02 -0.04 3.26 2.88 2nwmA1 HIS 41 HB3 -0.11 0.17 0.08 -0.04 3.20 3.30 2nwmA1 HIS 41 HD2 -0.04 0.02 0.08 -0.04 6.97 6.98 2nwmA1 HIS 41 HE1 -0.05 -0.00 0.02 -0.04 7.75 7.68 2nwmA1 GLY 42 H -0.06 0.05 -0.29 -0.55 8.43 7.58 2nwmA1 GLY 42 HA2 -0.09 -0.01 0.25 -0.51 4.01 3.65 2nwmA1 GLY 42 HA3 -0.17 0.13 0.49 -0.51 4.01 3.95 2nwmA1 ARG 43 H -0.01 0.44 -0.71 -0.55 8.46 7.62 2nwmA1 ARG 43 HA -0.02 0.14 0.85 -0.75 4.34 4.55 2nwmA1 ARG 43 HB2 0.04 0.11 0.08 -0.04 1.90 2.08 2nwmA1 ARG 43 HB3 0.04 -0.01 -0.10 -0.04 1.80 1.70 2nwmA1 ARG 43 HG2 -0.02 -0.00 -0.04 -0.04 1.67 1.57 2nwmA1 ARG 43 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 2nwmA1 ARG 43 HD2 0.01 0.09 0.06 -0.04 3.22 3.33 2nwmA1 ARG 43 HD3 -0.01 -0.02 0.10 -0.04 3.22 3.25 2nwmA1 LEU 44 H -0.01 0.19 0.18 -0.55 8.37 8.18 2nwmA1 LEU 44 HA 0.00 0.09 1.02 -0.75 4.35 4.70 2nwmA1 LEU 44 HB2 -0.05 0.03 0.04 -0.04 1.64 1.62 2nwmA1 LEU 44 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 2nwmA1 LEU 44 HG -0.05 0.13 -0.04 -0.04 1.64 1.63 2nwmA1 LEU 44 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.80 2nwmA1 LEU 44 HD23 -0.02 -0.00 0.16 -0.04 0.89 0.98 2nwmA1 GLY 45 H 0.02 0.59 0.27 -0.55 8.43 8.77 2nwmA1 GLY 45 HA2 0.01 0.22 0.91 -0.51 4.01 4.64 2nwmA1 GLY 45 HA3 0.07 -0.03 0.21 -0.51 4.01 3.75 2nwmA1 ILE 46 H -0.09 0.21 0.22 -0.55 8.25 8.04 2nwmA1 ILE 46 HA -0.22 0.27 1.07 -0.75 4.18 4.55 2nwmA1 ILE 46 HB -0.74 -0.06 -0.01 -0.04 1.89 1.03 2nwmA1 ILE 46 HG12 -0.25 -0.10 -0.01 -0.04 1.49 1.09 2nwmA1 ILE 46 HG13 -0.23 0.04 -0.23 -0.04 1.21 0.75 2nwmA1 ILE 46 HG23 -1.24 -0.05 -0.13 -0.04 0.93 -0.53 2nwmA1 ILE 46 HD13 -0.33 -0.01 -0.10 -0.04 0.88 0.39 2nwmA1 PHE 47 H -0.52 0.43 0.25 -0.55 8.34 7.95 2nwmA1 PHE 47 HA 0.24 0.08 0.56 -0.75 4.62 4.75 2nwmA1 PHE 47 HB2 -0.54 0.02 0.07 -0.04 3.15 2.66 2nwmA1 PHE 47 HB3 0.11 0.12 -0.20 -0.04 3.06 3.04 2nwmA1 PHE 47 HD2 -0.10 0.05 -0.32 -0.04 7.28 6.87 2nwmA1 PHE 47 HE2 0.02 -0.03 -0.29 -0.04 7.38 7.04 2nwmA1 PHE 47 HZ 0.02 -0.02 -0.22 -0.04 7.32 7.05 2nwmA1 PRO 48 HA 0.29 0.22 0.44 -0.51 4.44 4.88 2nwmA1 PRO 48 HB2 0.06 -0.04 0.00 -0.04 2.28 2.26 2nwmA1 PRO 48 HB3 0.04 0.10 0.13 -0.04 2.02 2.26 2nwmA1 PRO 48 HG2 -0.08 0.07 0.08 -0.04 2.03 2.06 2nwmA1 PRO 48 HG3 0.09 0.09 0.13 -0.04 2.03 2.29 2nwmA1 PRO 48 HD2 -0.81 0.14 0.18 -0.04 3.68 3.15 2nwmA1 PRO 48 HD3 0.54 0.13 0.22 -0.04 3.65 4.49 2nwmA1 ALA 49 H 0.05 0.20 -0.02 -0.55 8.40 8.07 2nwmA1 ALA 49 HA -0.09 0.14 0.38 -0.75 4.34 4.01 2nwmA1 ALA 49 HB3 -0.02 0.01 0.00 -0.04 1.41 1.37 2nwmA1 ASN 50 H 0.05 0.02 -0.52 -0.55 8.53 7.54 2nwmA1 ASN 50 HA -0.01 0.20 0.61 -0.75 4.76 4.81 2nwmA1 ASN 50 HB2 0.00 -0.06 0.04 -0.04 2.88 2.83 2nwmA1 ASN 50 HB3 -0.02 0.04 0.03 -0.04 2.79 2.80 2nwmA1 ASN 50 HD21 -0.04 -0.00 0.02 -0.04 7.03 6.97 2nwmA1 ASN 50 HD22 -0.05 0.00 0.02 -0.04 7.74 7.68 2nwmA1 TYR 51 H 0.21 0.29 -0.65 -0.55 8.29 7.58 2nwmA1 TYR 51 HA -0.15 0.19 0.81 -0.75 4.56 4.65 2nwmA1 TYR 51 HB2 -0.10 0.00 -0.05 -0.04 3.06 2.87 2nwmA1 TYR 51 HB3 -0.05 0.00 0.03 -0.04 2.98 2.92 2nwmA1 TYR 51 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 2nwmA1 TYR 51 HE2 0.18 0.02 -0.40 -0.04 6.85 6.61 2nwmA1 VAL 52 H 0.18 0.32 -0.19 -0.55 8.24 8.00 2nwmA1 VAL 52 HA 0.27 0.00 0.55 -0.75 4.13 4.20 2nwmA1 VAL 52 HB 0.46 0.07 -0.31 -0.04 2.12 2.29 2nwmA1 VAL 52 HG13 0.25 0.00 -0.22 -0.04 0.97 0.97 2nwmA1 VAL 52 HG23 0.17 0.07 -0.35 -0.04 0.95 0.80 2nwmA1 GLU 53 H 0.12 0.30 0.08 -0.55 8.60 8.56 2nwmA1 GLU 53 HA 0.07 0.17 0.94 -0.75 4.29 4.73 2nwmA1 GLU 53 HB2 0.06 0.00 0.05 -0.04 2.09 2.17 2nwmA1 GLU 53 HB3 0.04 0.08 -0.11 -0.04 1.99 1.96 2nwmA1 GLU 53 HG2 0.07 0.04 -0.00 -0.04 2.34 2.41 2nwmA1 GLU 53 HG3 0.14 -0.02 -0.14 -0.04 2.34 2.27 2nwmA1 VAL 54 H 0.03 0.14 0.12 -0.55 8.24 7.99 2nwmA1 VAL 54 HA 0.02 0.05 0.50 -0.75 4.13 3.95 2nwmA1 VAL 54 HB 0.01 -0.00 0.14 -0.04 2.12 2.23 2nwmA1 VAL 54 HG13 0.00 0.01 -0.06 -0.04 0.97 0.89 2nwmA1 VAL 54 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92 2nwmA1 LEU 55 H -0.00 0.28 0.21 -0.55 8.37 8.32 2nwmA1 LEU 55 HA -0.00 0.06 0.42 -0.75 4.35 4.07 2nwmA1 LEU 55 HB2 -0.01 -0.03 0.07 -0.04 1.64 1.63 2nwmA1 LEU 55 HB3 -0.00 0.16 0.02 -0.04 1.64 1.78 2nwmA1 LEU 55 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 2nwmA1 LEU 55 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.87 2nwmA1 LEU 55 HD23 0.00 -0.00 -0.25 -0.04 0.89 0.60 2nwmA1 PRO 56 HA -0.04 -0.04 0.49 -0.51 4.44 4.34 2nwmA1 PRO 56 HB2 -0.01 0.06 0.22 -0.04 2.28 2.51 2nwmA1 PRO 56 HB3 -0.02 -0.07 0.23 -0.04 2.02 2.13 2nwmA1 PRO 56 HG2 -0.00 0.05 0.15 -0.04 2.03 2.19 2nwmA1 PRO 56 HG3 -0.01 -0.06 0.25 -0.04 2.03 2.16 2nwmA1 PRO 56 HD2 -0.01 0.11 0.15 -0.04 3.68 3.89 2nwmA1 PRO 56 HD3 -0.01 0.05 0.16 -0.04 3.65 3.81 2nwmA1 LEU 57 H -0.05 0.04 0.21 -0.55 8.37 8.02 2nwmA1 LEU 57 HA -0.02 0.12 0.54 -0.75 4.35 4.23 2nwmA1 LEU 57 HB2 -0.05 -0.00 0.04 -0.04 1.64 1.59 2nwmA1 LEU 57 HB3 -0.02 -0.10 0.14 -0.04 1.64 1.62 2nwmA1 LEU 57 HG -0.02 0.09 -0.02 -0.04 1.64 1.65 2nwmA1 LEU 57 HD13 -0.05 0.05 0.01 -0.04 0.93 0.90 2nwmA1 LEU 57 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2nwmA1 GLU 58 H -0.01 0.09 0.05 -0.55 8.60 8.19 2nwmA1 GLU 58 HA 0.01 0.19 0.34 -0.75 4.29 4.08 2nwmA1 GLU 58 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2nwmA1 GLU 58 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2nwmA1 GLU 58 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 2nwmA1 GLU 58 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.27