============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 9 0.840 29.135 -11.333 -30.891 -99.200 -91.000 TYR 11 0.840 23.338 -2.319 -28.654 -99.200 -91.000 HIS 15 0.900 16.880 2.563 -31.376 -99.200 -91.000 PHE 21 1.000 24.599 -5.527 -24.907 -99.200 -91.000 HIS 33 0.900 9.347 -7.069 -24.534 -99.200 -91.000 TRP 36 1.040 15.338 -6.206 -30.450 -99.200 -91.000 TRP6 36 1.020 16.966 -4.522 -29.938 -99.200 -91.000 TRP 37 1.040 14.702 -11.137 -25.092 -99.200 -91.000 TRP6 37 1.020 16.893 -12.099 -25.220 -99.200 -91.000 PHE 49 1.000 12.675 -2.451 -24.475 -99.200 -91.000 TYR 54 0.840 24.092 -7.315 -31.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w1fA9 GLN 9 H -0.03 0.03 0.08 -0.55 8.47 8.00 1w1fA9 GLN 9 HA -0.06 -0.08 0.11 -0.75 4.36 3.58 1w1fA9 GLN 9 HB2 -0.03 0.01 -0.01 -0.04 2.15 2.07 1w1fA9 GLN 9 HB3 -0.05 -0.10 0.12 -0.04 2.02 1.96 1w1fA9 GLN 9 HG2 -0.04 -0.02 0.05 -0.04 2.40 2.35 1w1fA9 GLN 9 HG3 -0.03 0.00 0.04 -0.04 2.39 2.36 1w1fA9 GLN 9 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.92 1w1fA9 GLN 9 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.64 1w1fA9 GLY 10 H -0.06 0.08 0.05 -0.55 8.43 7.95 1w1fA9 GLY 10 HA2 -0.04 0.01 0.35 -0.51 4.01 3.82 1w1fA9 GLY 10 HA3 -0.06 0.24 0.49 -0.51 4.01 4.17 1w1fA9 ASP 11 H -0.10 0.26 0.18 -0.55 8.40 8.19 1w1fA9 ASP 11 HA -0.09 0.25 0.88 -0.75 4.63 4.92 1w1fA9 ASP 11 HB2 -0.22 -0.07 -0.03 -0.04 2.71 2.35 1w1fA9 ASP 11 HB3 -0.16 0.04 -0.01 -0.04 2.70 2.52 1w1fA9 ILE 12 H -0.07 0.17 0.15 -0.55 8.25 7.95 1w1fA9 ILE 12 HA -0.04 0.17 1.04 -0.75 4.18 4.59 1w1fA9 ILE 12 HB -0.04 -0.04 0.12 -0.04 1.89 1.89 1w1fA9 ILE 12 HG12 -0.04 -0.02 -0.12 -0.04 1.49 1.26 1w1fA9 ILE 12 HG13 -0.03 0.01 -0.03 -0.04 1.21 1.12 1w1fA9 ILE 12 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 1w1fA9 ILE 12 HD13 -0.03 0.02 -0.15 -0.04 0.88 0.69 1w1fA9 VAL 13 H -0.04 0.89 0.46 -0.55 8.24 9.00 1w1fA9 VAL 13 HA -0.03 0.19 1.02 -0.75 4.13 4.55 1w1fA9 VAL 13 HB 0.01 -0.06 -0.13 -0.04 2.12 1.90 1w1fA9 VAL 13 HG13 -0.04 -0.04 -0.49 -0.04 0.97 0.36 1w1fA9 VAL 13 HG23 0.00 -0.03 -0.18 -0.04 0.95 0.70 1w1fA9 VAL 14 H -0.02 0.71 0.34 -0.55 8.24 8.72 1w1fA9 VAL 14 HA -0.02 0.09 1.20 -0.75 4.13 4.65 1w1fA9 VAL 14 HB -0.01 -0.02 -0.03 -0.04 2.12 2.01 1w1fA9 VAL 14 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.74 1w1fA9 VAL 14 HG23 -0.00 0.08 -0.19 -0.04 0.95 0.79 1w1fA9 ALA 15 H 0.00 1.00 0.29 -0.55 8.40 9.14 1w1fA9 ALA 15 HA -0.04 -0.05 0.33 -0.75 4.34 3.83 1w1fA9 ALA 15 HB3 0.25 -0.01 -0.23 -0.04 1.41 1.38 1w1fA9 LEU 16 H 0.05 0.36 0.50 -0.55 8.37 8.74 1w1fA9 LEU 16 HA -0.16 0.05 0.67 -0.75 4.35 4.16 1w1fA9 LEU 16 HB2 -0.02 0.24 0.02 -0.04 1.64 1.84 1w1fA9 LEU 16 HB3 -0.41 -0.04 0.02 -0.04 1.64 1.17 1w1fA9 LEU 16 HG -0.03 0.11 -0.02 -0.04 1.64 1.66 1w1fA9 LEU 16 HD13 0.01 -0.02 -0.31 -0.04 0.93 0.57 1w1fA9 LEU 16 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 1w1fA9 TYR 17 H 0.27 0.26 0.12 -0.55 8.29 8.39 1w1fA9 TYR 17 HA 0.13 0.17 0.86 -0.75 4.56 4.96 1w1fA9 TYR 17 HB2 0.30 -0.06 0.11 -0.04 3.06 3.37 1w1fA9 TYR 17 HB3 0.22 0.06 0.05 -0.04 2.98 3.26 1w1fA9 TYR 17 HD2 -0.01 -0.00 0.06 -0.04 7.15 7.15 1w1fA9 TYR 17 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 1w1fA9 PRO 18 HA 0.10 0.07 0.60 -0.51 4.44 4.70 1w1fA9 PRO 18 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1w1fA9 PRO 18 HB3 0.06 -0.09 0.22 -0.04 2.02 2.17 1w1fA9 PRO 18 HG2 0.13 0.05 0.13 -0.04 2.03 2.30 1w1fA9 PRO 18 HG3 0.09 0.07 0.11 -0.04 2.03 2.26 1w1fA9 PRO 18 HD2 0.32 0.15 0.28 -0.04 3.68 4.39 1w1fA9 PRO 18 HD3 0.14 0.11 0.20 -0.04 3.65 4.06 1w1fA9 TYR 19 H -0.32 1.04 0.47 -0.55 8.29 8.93 1w1fA9 TYR 19 HA -0.33 0.15 0.89 -0.75 4.56 4.52 1w1fA9 TYR 19 HB2 -1.66 0.10 -0.09 -0.04 3.06 1.37 1w1fA9 TYR 19 HB3 -2.04 -0.20 0.22 -0.04 2.98 0.91 1w1fA9 TYR 19 HD2 -0.37 0.11 -0.13 -0.04 7.15 6.72 1w1fA9 TYR 19 HE2 -0.10 -0.05 -0.09 -0.04 6.85 6.57 1w1fA9 ASP 20 H -0.66 0.21 0.05 -0.55 8.40 7.46 1w1fA9 ASP 20 HA -0.21 0.12 0.88 -0.75 4.63 4.66 1w1fA9 ASP 20 HB2 -0.17 0.09 -0.07 -0.04 2.71 2.52 1w1fA9 ASP 20 HB3 -0.16 0.01 -0.03 -0.04 2.70 2.48 1w1fA9 GLY 21 H -0.10 0.12 0.02 -0.55 8.43 7.92 1w1fA9 GLY 21 HA2 0.02 0.10 0.29 -0.51 4.01 3.91 1w1fA9 GLY 21 HA3 0.09 -0.03 0.09 -0.51 4.01 3.65 1w1fA9 ILE 22 H -0.12 -0.02 0.15 -0.55 8.25 7.71 1w1fA9 ILE 22 HA -0.13 0.16 0.75 -0.75 4.18 4.21 1w1fA9 ILE 22 HB -0.08 -0.09 0.05 -0.04 1.89 1.73 1w1fA9 ILE 22 HG12 -0.30 0.08 0.04 -0.04 1.49 1.27 1w1fA9 ILE 22 HG13 -0.71 -0.04 0.09 -0.04 1.21 0.52 1w1fA9 ILE 22 HG23 -0.15 -0.01 0.10 -0.04 0.93 0.82 1w1fA9 ILE 22 HD13 -0.22 -0.03 0.03 -0.04 0.88 0.63 1w1fA9 HIS 23 H 0.17 -0.03 -0.04 -0.55 8.41 7.96 1w1fA9 HIS 23 HA 0.02 0.28 0.87 -0.75 4.63 5.05 1w1fA9 HIS 23 HB2 0.15 -0.04 0.08 -0.04 3.26 3.42 1w1fA9 HIS 23 HB3 0.08 -0.22 0.10 -0.04 3.20 3.12 1w1fA9 HIS 23 HD2 0.02 -0.03 -0.06 -0.04 6.97 6.85 1w1fA9 HIS 23 HE1 -0.09 0.01 0.01 -0.04 7.75 7.64 1w1fA9 PRO 24 HA 0.08 0.16 0.43 -0.51 4.44 4.60 1w1fA9 PRO 24 HB2 0.07 0.05 -0.01 -0.04 2.28 2.35 1w1fA9 PRO 24 HB3 0.07 0.06 0.10 -0.04 2.02 2.21 1w1fA9 PRO 24 HG2 0.08 -0.03 0.10 -0.04 2.03 2.14 1w1fA9 PRO 24 HG3 0.09 0.08 0.09 -0.04 2.03 2.25 1w1fA9 PRO 24 HD2 0.33 0.03 0.24 -0.04 3.68 4.24 1w1fA9 PRO 24 HD3 0.27 0.22 0.20 -0.04 3.65 4.29 1w1fA9 ASP 25 H 0.16 0.02 -0.07 -0.55 8.40 7.97 1w1fA9 ASP 25 HA 0.10 0.31 0.86 -0.75 4.63 5.14 1w1fA9 ASP 25 HB2 0.21 -0.03 0.06 -0.04 2.71 2.90 1w1fA9 ASP 25 HB3 0.20 -0.11 0.06 -0.04 2.70 2.81 1w1fA9 ASP 26 H 0.25 -0.10 -0.25 -0.55 8.40 7.75 1w1fA9 ASP 26 HA 0.37 0.18 0.45 -0.75 4.63 4.88 1w1fA9 ASP 26 HB2 0.38 -0.17 0.11 -0.04 2.71 2.99 1w1fA9 ASP 26 HB3 0.55 -0.00 -0.11 -0.04 2.70 3.10 1w1fA9 LEU 27 H 0.26 0.25 -0.08 -0.55 8.37 8.25 1w1fA9 LEU 27 HA 0.16 0.14 0.50 -0.75 4.35 4.39 1w1fA9 LEU 27 HB2 0.11 0.06 -0.60 -0.04 1.64 1.17 1w1fA9 LEU 27 HB3 0.18 0.04 -0.09 -0.04 1.64 1.72 1w1fA9 LEU 27 HG 0.12 0.09 -0.31 -0.04 1.64 1.50 1w1fA9 LEU 27 HD13 0.37 -0.04 -0.76 -0.04 0.93 0.46 1w1fA9 LEU 27 HD23 0.13 0.08 -0.06 -0.04 0.89 1.00 1w1fA9 SER 28 H 0.14 0.14 0.10 -0.55 8.46 8.29 1w1fA9 SER 28 HA 0.06 0.12 0.55 -0.75 4.49 4.46 1w1fA9 SER 28 HB2 0.03 -0.01 0.12 -0.04 3.95 4.05 1w1fA9 SER 28 HB3 -0.07 0.25 0.29 -0.04 3.93 4.36 1w1fA9 PHE 29 H -0.58 0.33 0.34 -0.55 8.34 7.87 1w1fA9 PHE 29 HA 0.07 0.11 0.78 -0.75 4.62 4.82 1w1fA9 PHE 29 HB2 0.07 0.01 -0.12 -0.04 3.15 3.07 1w1fA9 PHE 29 HB3 0.06 0.04 -0.23 -0.04 3.06 2.89 1w1fA9 PHE 29 HD2 0.09 0.04 -0.37 -0.04 7.28 7.00 1w1fA9 PHE 29 HE2 -0.08 0.13 -0.04 -0.04 7.38 7.35 1w1fA9 PHE 29 HZ -0.48 -0.05 -0.02 -0.04 7.32 6.72 1w1fA9 LYS 30 H 0.18 0.15 0.14 -0.55 8.42 8.33 1w1fA9 LYS 30 HA 0.08 0.04 0.96 -0.75 4.32 4.65 1w1fA9 LYS 30 HB2 0.06 -0.05 0.04 -0.04 1.87 1.87 1w1fA9 LYS 30 HB3 0.07 0.13 0.03 -0.04 1.79 1.97 1w1fA9 LYS 30 HG2 0.04 -0.07 0.12 -0.04 1.46 1.51 1w1fA9 LYS 30 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.43 1w1fA9 LYS 30 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1w1fA9 LYS 30 HD3 0.05 0.23 -0.09 -0.04 1.68 1.82 1w1fA9 LYS 30 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 1w1fA9 LYS 30 HE3 0.05 -0.09 0.07 -0.04 2.99 2.97 1w1fA9 LYS 31 H 0.11 0.06 0.01 -0.55 8.42 8.05 1w1fA9 LYS 31 HA 0.10 0.15 -0.10 -0.75 4.32 3.72 1w1fA9 LYS 31 HB2 -0.01 0.10 -0.05 -0.04 1.87 1.87 1w1fA9 LYS 31 HB3 0.05 0.01 -0.09 -0.04 1.79 1.72 1w1fA9 LYS 31 HG2 0.06 -0.02 0.06 -0.04 1.46 1.52 1w1fA9 LYS 31 HG3 0.05 -0.08 -0.06 -0.04 1.46 1.32 1w1fA9 LYS 31 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1w1fA9 LYS 31 HD3 0.01 0.04 -0.14 -0.04 1.68 1.54 1w1fA9 LYS 31 HE2 -0.02 0.11 0.03 -0.04 2.99 3.08 1w1fA9 LYS 31 HE3 0.05 -0.03 0.04 -0.04 2.99 3.00 1w1fA9 GLY 32 H 0.01 0.56 0.19 -0.55 8.43 8.64 1w1fA9 GLY 32 HA2 0.02 0.06 0.50 -0.51 4.01 4.07 1w1fA9 GLY 32 HA3 0.00 -0.01 0.36 -0.51 4.01 3.85 1w1fA9 GLU 33 H 0.08 0.51 -0.66 -0.55 8.60 7.98 1w1fA9 GLU 33 HA 0.04 0.06 0.64 -0.75 4.29 4.28 1w1fA9 GLU 33 HB2 0.10 0.19 0.20 -0.04 2.09 2.54 1w1fA9 GLU 33 HB3 0.14 -0.13 0.04 -0.04 1.99 2.00 1w1fA9 GLU 33 HG2 0.06 -0.09 0.24 -0.04 2.34 2.50 1w1fA9 GLU 33 HG3 0.07 0.02 0.12 -0.04 2.34 2.50 1w1fA9 LYS 34 H 0.03 0.10 0.26 -0.55 8.42 8.26 1w1fA9 LYS 34 HA -0.00 0.14 1.08 -0.75 4.32 4.78 1w1fA9 LYS 34 HB2 0.01 -0.06 0.18 -0.04 1.87 1.96 1w1fA9 LYS 34 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 1w1fA9 LYS 34 HG2 0.00 0.03 -0.16 -0.04 1.46 1.29 1w1fA9 LYS 34 HG3 0.00 0.01 -0.01 -0.04 1.46 1.43 1w1fA9 LYS 34 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1w1fA9 LYS 34 HD3 -0.01 0.00 -0.22 -0.04 1.68 1.41 1w1fA9 LYS 34 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1w1fA9 LYS 34 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1w1fA9 MET 35 H -0.02 1.08 0.52 -0.55 8.47 9.50 1w1fA9 MET 35 HA -0.00 0.34 1.05 -0.75 4.52 5.16 1w1fA9 MET 35 HB2 -0.11 -0.03 -0.12 -0.04 2.15 1.85 1w1fA9 MET 35 HB3 -0.05 -0.08 -0.11 -0.04 2.03 1.74 1w1fA9 MET 35 HG2 0.02 0.15 -0.39 -0.04 2.63 2.37 1w1fA9 MET 35 HG3 0.02 -0.04 -0.36 -0.04 2.56 2.14 1w1fA9 MET 35 HE3 -0.72 -0.01 -0.26 -0.04 2.10 1.07 1w1fA9 LYS 36 H -0.00 0.31 0.35 -0.55 8.42 8.51 1w1fA9 LYS 36 HA -0.03 0.26 1.14 -0.75 4.32 4.94 1w1fA9 LYS 36 HB2 -0.02 0.01 -0.05 -0.04 1.87 1.78 1w1fA9 LYS 36 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 1w1fA9 LYS 36 HG2 -0.02 -0.04 -0.51 -0.04 1.46 0.85 1w1fA9 LYS 36 HG3 -0.03 0.11 -0.15 -0.04 1.46 1.35 1w1fA9 LYS 36 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 1w1fA9 LYS 36 HD3 -0.01 -0.03 -0.16 -0.04 1.68 1.43 1w1fA9 LYS 36 HE2 -0.03 0.01 -0.13 -0.04 2.99 2.79 1w1fA9 LYS 36 HE3 -0.02 0.02 -0.15 -0.04 2.99 2.79 1w1fA9 VAL 37 H -0.05 0.63 0.24 -0.55 8.24 8.51 1w1fA9 VAL 37 HA 0.05 0.21 0.92 -0.75 4.13 4.55 1w1fA9 VAL 37 HB -0.12 -0.07 -0.04 -0.04 2.12 1.84 1w1fA9 VAL 37 HG13 0.24 0.05 -0.20 -0.04 0.97 1.01 1w1fA9 VAL 37 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.68 1w1fA9 LEU 38 H 0.02 0.55 0.37 -0.55 8.37 8.77 1w1fA9 LEU 38 HA -0.02 0.08 0.61 -0.75 4.35 4.26 1w1fA9 LEU 38 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1w1fA9 LEU 38 HB3 -0.01 -0.00 0.07 -0.04 1.64 1.65 1w1fA9 LEU 38 HG -0.00 0.03 0.04 -0.04 1.64 1.68 1w1fA9 LEU 38 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 1w1fA9 LEU 38 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 1w1fA9 GLU 39 H 0.05 0.23 0.16 -0.55 8.60 8.49 1w1fA9 GLU 39 HA -0.05 0.21 0.91 -0.75 4.29 4.60 1w1fA9 GLU 39 HB2 0.06 -0.02 0.04 -0.04 2.09 2.13 1w1fA9 GLU 39 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 1w1fA9 GLU 39 HG2 -0.06 0.08 0.10 -0.04 2.34 2.42 1w1fA9 GLU 39 HG3 0.01 0.02 -0.04 -0.04 2.34 2.28 1w1fA9 GLU 40 H -0.12 0.23 0.04 -0.55 8.60 8.21 1w1fA9 GLU 40 HA 0.02 0.08 0.90 -0.75 4.29 4.54 1w1fA9 GLU 40 HB2 -0.51 -0.01 -0.07 -0.04 2.09 1.46 1w1fA9 GLU 40 HB3 -0.21 -0.01 0.13 -0.04 1.99 1.86 1w1fA9 GLU 40 HG2 -0.24 0.19 -0.25 -0.04 2.34 2.00 1w1fA9 GLU 40 HG3 -0.62 -0.04 -0.05 -0.04 2.34 1.59 1w1fA9 HIS 41 H 0.69 0.18 -0.04 -0.55 8.41 8.69 1w1fA9 HIS 41 HA 0.18 0.14 0.46 -0.75 4.63 4.66 1w1fA9 HIS 41 HB2 0.28 0.10 0.18 -0.04 3.26 3.79 1w1fA9 HIS 41 HB3 0.16 -0.13 0.21 -0.04 3.20 3.39 1w1fA9 HIS 41 HD2 0.11 0.01 0.02 -0.04 6.97 7.06 1w1fA9 HIS 41 HE1 0.48 -0.02 -0.03 -0.04 7.75 8.13 1w1fA9 GLY 42 H 0.30 0.15 0.07 -0.55 8.43 8.40 1w1fA9 GLY 42 HA2 0.16 0.04 0.38 -0.51 4.01 4.08 1w1fA9 GLY 42 HA3 0.23 0.27 0.77 -0.51 4.01 4.77 1w1fA9 GLU 43 H 0.37 0.13 -0.57 -0.55 8.60 7.98 1w1fA9 GLU 43 HA 0.09 0.08 0.32 -0.75 4.29 4.03 1w1fA9 GLU 43 HB2 0.15 0.00 -0.52 -0.04 2.09 1.68 1w1fA9 GLU 43 HB3 0.30 -0.05 -0.10 -0.04 1.99 2.11 1w1fA9 GLU 43 HG2 0.11 -0.08 0.14 -0.04 2.34 2.46 1w1fA9 GLU 43 HG3 0.11 0.23 0.28 -0.04 2.34 2.92 1w1fA9 TRP 44 H 0.23 0.09 -0.00 -0.55 7.97 7.74 1w1fA9 TRP 44 HA -0.57 0.22 0.97 -0.75 4.62 4.48 1w1fA9 TRP 44 HB2 -0.28 -0.05 0.03 -0.04 3.23 2.89 1w1fA9 TRP 44 HB3 -0.30 0.04 -0.08 -0.04 3.23 2.84 1w1fA9 TRP 44 HD1 -0.17 -0.09 -0.45 -0.04 7.22 6.46 1w1fA9 TRP 44 HE1 -0.10 0.03 -0.04 -0.04 10.20 10.04 1w1fA9 TRP 44 HE3 -0.11 -0.02 -0.32 -0.04 7.59 7.10 1w1fA9 TRP 44 HZ2 -0.06 0.03 -0.03 -0.04 7.44 7.34 1w1fA9 TRP 44 HZ3 -0.03 0.09 -0.26 -0.04 7.13 6.89 1w1fA9 TRP 44 HH2 -0.05 0.01 -0.06 -0.04 7.19 7.06 1w1fA9 TRP 45 H -0.63 0.46 0.20 -0.55 7.97 7.46 1w1fA9 TRP 45 HA 0.51 0.09 0.99 -0.75 4.62 5.45 1w1fA9 TRP 45 HB2 0.05 -0.01 -0.10 -0.04 3.23 3.12 1w1fA9 TRP 45 HB3 0.09 0.36 0.38 -0.04 3.23 4.02 1w1fA9 TRP 45 HD1 0.15 -0.18 -0.36 -0.04 7.22 6.78 1w1fA9 TRP 45 HE1 0.03 0.06 -0.26 -0.04 10.20 9.99 1w1fA9 TRP 45 HE3 -0.09 -0.03 -0.20 -0.04 7.59 7.23 1w1fA9 TRP 45 HZ2 -0.04 0.06 -0.03 -0.04 7.44 7.39 1w1fA9 TRP 45 HZ3 -0.12 -0.01 -0.21 -0.04 7.13 6.75 1w1fA9 TRP 45 HH2 -0.07 0.12 -0.04 -0.04 7.19 7.17 1w1fA9 LYS 46 H 0.41 0.41 0.30 -0.55 8.42 8.99 1w1fA9 LYS 46 HA 0.11 0.21 0.97 -0.75 4.32 4.85 1w1fA9 LYS 46 HB2 -0.14 -0.03 0.05 -0.04 1.87 1.71 1w1fA9 LYS 46 HB3 -0.07 -0.05 0.11 -0.04 1.79 1.75 1w1fA9 LYS 46 HG2 -0.24 0.12 -0.32 -0.04 1.46 0.98 1w1fA9 LYS 46 HG3 -1.28 -0.07 -0.25 -0.04 1.46 -0.18 1w1fA9 LYS 46 HD2 -0.63 -0.01 -0.08 -0.04 1.69 0.93 1w1fA9 LYS 46 HD3 -0.25 -0.03 -0.06 -0.04 1.68 1.30 1w1fA9 LYS 46 HE2 -0.11 -0.01 -0.13 -0.04 2.99 2.71 1w1fA9 LYS 46 HE3 -0.15 0.01 -0.34 -0.04 2.99 2.46 1w1fA9 ALA 47 H 0.07 0.50 0.28 -0.55 8.40 8.70 1w1fA9 ALA 47 HA 0.04 0.28 1.18 -0.75 4.34 5.08 1w1fA9 ALA 47 HB3 0.03 -0.02 -0.24 -0.04 1.41 1.14 1w1fA9 LYS 48 H 0.01 0.12 0.34 -0.55 8.42 8.34 1w1fA9 LYS 48 HA 0.04 0.39 1.03 -0.75 4.32 5.02 1w1fA9 LYS 48 HB2 0.01 -0.00 -0.22 -0.04 1.87 1.61 1w1fA9 LYS 48 HB3 0.01 -0.08 -0.04 -0.04 1.79 1.64 1w1fA9 LYS 48 HG2 0.03 -0.11 -0.37 -0.04 1.46 0.96 1w1fA9 LYS 48 HG3 0.02 0.05 -0.58 -0.04 1.46 0.91 1w1fA9 LYS 48 HD2 0.01 -0.08 -0.19 -0.04 1.69 1.39 1w1fA9 LYS 48 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1w1fA9 LYS 48 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1w1fA9 LYS 48 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.85 1w1fA9 SER 49 H 0.05 0.76 0.25 -0.55 8.46 8.97 1w1fA9 SER 49 HA 0.05 0.26 0.88 -0.75 4.49 4.93 1w1fA9 SER 49 HB2 0.11 0.21 0.15 -0.04 3.95 4.38 1w1fA9 SER 49 HB3 0.06 -0.21 0.31 -0.04 3.93 4.05 1w1fA9 LEU 50 H 0.03 0.58 0.36 -0.55 8.37 8.79 1w1fA9 LEU 50 HA 0.02 0.11 0.42 -0.75 4.35 4.14 1w1fA9 LEU 50 HB2 0.02 0.01 0.17 -0.04 1.64 1.79 1w1fA9 LEU 50 HB3 0.01 0.03 0.10 -0.04 1.64 1.74 1w1fA9 LEU 50 HG 0.01 -0.02 -0.07 -0.04 1.64 1.51 1w1fA9 LEU 50 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.75 1w1fA9 LEU 50 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1w1fA9 LEU 51 H 0.04 -0.06 -0.41 -0.55 8.37 7.38 1w1fA9 LEU 51 HA 0.02 0.19 0.62 -0.75 4.35 4.43 1w1fA9 LEU 51 HB2 0.04 -0.02 0.13 -0.04 1.64 1.74 1w1fA9 LEU 51 HB3 0.04 -0.09 0.14 -0.04 1.64 1.69 1w1fA9 LEU 51 HG 0.02 0.04 -0.08 -0.04 1.64 1.59 1w1fA9 LEU 51 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1w1fA9 LEU 51 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1w1fA9 THR 52 H 0.04 -0.02 0.06 -0.55 8.28 7.81 1w1fA9 THR 52 HA 0.02 0.27 0.84 -0.75 4.39 4.77 1w1fA9 THR 52 HB 0.03 0.06 0.07 -0.04 4.32 4.43 1w1fA9 THR 52 HG23 0.04 -0.04 0.08 -0.04 1.22 1.26 1w1fA9 LYS 53 H 0.03 0.20 -0.12 -0.55 8.42 7.98 1w1fA9 LYS 53 HA 0.02 0.11 0.30 -0.75 4.32 4.00 1w1fA9 LYS 53 HB2 0.02 0.26 -0.13 -0.04 1.87 1.98 1w1fA9 LYS 53 HB3 0.01 -0.07 0.18 -0.04 1.79 1.87 1w1fA9 LYS 53 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 1w1fA9 LYS 53 HG3 0.01 0.04 -0.33 -0.04 1.46 1.14 1w1fA9 LYS 53 HD2 0.01 0.00 -0.05 -0.04 1.69 1.60 1w1fA9 LYS 53 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1w1fA9 LYS 53 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1w1fA9 LYS 53 HE3 0.01 0.07 -0.05 -0.04 2.99 2.97 1w1fA9 LYS 54 H 0.04 -0.10 -0.19 -0.55 8.42 7.62 1w1fA9 LYS 54 HA 0.03 0.18 0.63 -0.75 4.32 4.41 1w1fA9 LYS 54 HB2 0.06 -0.11 0.14 -0.04 1.87 1.91 1w1fA9 LYS 54 HB3 0.06 0.05 -0.01 -0.04 1.79 1.85 1w1fA9 LYS 54 HG2 0.03 0.10 -0.07 -0.04 1.46 1.48 1w1fA9 LYS 54 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 1w1fA9 LYS 54 HD2 0.03 0.00 0.04 -0.04 1.69 1.73 1w1fA9 LYS 54 HD3 0.03 -0.00 0.13 -0.04 1.68 1.80 1w1fA9 LYS 54 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 1w1fA9 LYS 54 HE3 0.02 0.10 -0.03 -0.04 2.99 3.04 1w1fA9 GLU 55 H 0.03 0.21 0.26 -0.55 8.60 8.55 1w1fA9 GLU 55 HA 0.03 0.27 1.28 -0.75 4.29 5.12 1w1fA9 GLU 55 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 1w1fA9 GLU 55 HB3 0.00 -0.03 -0.05 -0.04 1.99 1.87 1w1fA9 GLU 55 HG2 -0.01 -0.00 0.15 -0.04 2.34 2.44 1w1fA9 GLU 55 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1w1fA9 GLY 56 H 0.03 0.54 0.33 -0.55 8.43 8.78 1w1fA9 GLY 56 HA2 0.10 0.09 0.32 -0.51 4.01 4.01 1w1fA9 GLY 56 HA3 -0.05 0.08 0.54 -0.51 4.01 4.07 1w1fA9 PHE 57 H 0.14 0.37 0.05 -0.55 8.34 8.34 1w1fA9 PHE 57 HA 0.18 0.11 0.56 -0.75 4.62 4.72 1w1fA9 PHE 57 HB2 0.18 -0.09 -0.03 -0.04 3.15 3.17 1w1fA9 PHE 57 HB3 0.49 0.03 -0.13 -0.04 3.06 3.41 1w1fA9 PHE 57 HD2 0.13 0.03 -0.29 -0.04 7.28 7.11 1w1fA9 PHE 57 HE2 0.13 -0.00 -0.08 -0.04 7.38 7.39 1w1fA9 PHE 57 HZ 0.05 0.01 -0.05 -0.04 7.32 7.30 1w1fA9 ILE 58 H 0.22 1.06 0.53 -0.55 8.25 9.50 1w1fA9 ILE 58 HA -0.25 0.19 0.93 -0.75 4.18 4.30 1w1fA9 ILE 58 HB -0.44 0.04 -0.02 -0.04 1.89 1.42 1w1fA9 ILE 58 HG12 0.06 -0.11 -0.05 -0.04 1.49 1.35 1w1fA9 ILE 58 HG13 -0.06 -0.01 0.08 -0.04 1.21 1.18 1w1fA9 ILE 58 HG23 -0.10 0.01 -0.22 -0.04 0.93 0.57 1w1fA9 ILE 58 HD13 0.08 -0.01 -0.23 -0.04 0.88 0.68 1w1fA9 PRO 59 HA -2.95 0.13 0.53 -0.51 4.44 1.63 1w1fA9 PRO 59 HB2 -0.36 -0.07 0.04 -0.04 2.28 1.85 1w1fA9 PRO 59 HB3 -1.09 0.09 0.10 -0.04 2.02 1.09 1w1fA9 PRO 59 HG2 -0.30 -0.11 0.13 -0.04 2.03 1.71 1w1fA9 PRO 59 HG3 -1.09 0.12 0.07 -0.04 2.03 1.09 1w1fA9 PRO 59 HD2 -0.52 0.11 0.22 -0.04 3.68 3.45 1w1fA9 PRO 59 HD3 -1.03 0.19 0.17 -0.04 3.65 2.93 1w1fA9 SER 60 H -1.10 0.41 0.28 -0.55 8.46 7.51 1w1fA9 SER 60 HA -1.55 0.13 0.60 -0.75 4.49 2.91 1w1fA9 SER 60 HB2 0.05 0.00 0.17 -0.04 3.95 4.13 1w1fA9 SER 60 HB3 -1.42 -0.06 -0.02 -0.04 3.93 2.39 1w1fA9 ASN 61 H -0.28 -0.03 -0.78 -0.55 8.53 6.90 1w1fA9 ASN 61 HA -0.05 0.25 0.76 -0.75 4.76 4.96 1w1fA9 ASN 61 HB2 -0.08 0.00 -0.19 -0.04 2.88 2.58 1w1fA9 ASN 61 HB3 -0.08 -0.03 -0.07 -0.04 2.79 2.57 1w1fA9 ASN 61 HD21 -0.34 -0.02 -0.04 -0.04 7.03 6.58 1w1fA9 ASN 61 HD22 -0.18 0.00 0.02 -0.04 7.74 7.55 1w1fA9 TYR 62 H 0.02 0.07 0.04 -0.55 8.29 7.87 1w1fA9 TYR 62 HA 0.25 0.23 0.85 -0.75 4.56 5.14 1w1fA9 TYR 62 HB2 -0.02 0.00 0.10 -0.04 3.06 3.10 1w1fA9 TYR 62 HB3 0.41 0.08 0.03 -0.04 2.98 3.46 1w1fA9 TYR 62 HD2 0.04 -0.07 -0.10 -0.04 7.15 6.97 1w1fA9 TYR 62 HE2 0.04 0.01 -0.04 -0.04 6.85 6.81 1w1fA9 VAL 63 H -0.02 0.09 0.06 -0.55 8.24 7.83 1w1fA9 VAL 63 HA 0.01 0.05 0.96 -0.75 4.13 4.40 1w1fA9 VAL 63 HB -0.10 0.03 -0.24 -0.04 2.12 1.77 1w1fA9 VAL 63 HG13 -0.62 -0.02 -0.35 -0.04 0.97 -0.06 1w1fA9 VAL 63 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1w1fA9 ALA 64 H 0.01 0.44 0.17 -0.55 8.40 8.47 1w1fA9 ALA 64 HA 0.11 0.14 0.53 -0.75 4.34 4.37 1w1fA9 ALA 64 HB3 0.03 0.02 -0.08 -0.04 1.41 1.35 1w1fA9 LYS 65 H 0.00 0.19 0.15 -0.55 8.42 8.21 1w1fA9 LYS 65 HA -0.03 0.19 1.00 -0.75 4.32 4.73 1w1fA9 LYS 65 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 1w1fA9 LYS 65 HB3 -0.06 0.04 0.07 -0.04 1.79 1.80 1w1fA9 LYS 65 HG2 -0.02 -0.01 0.26 -0.04 1.46 1.65 1w1fA9 LYS 65 HG3 -0.03 0.02 0.05 -0.04 1.46 1.46 1w1fA9 LYS 65 HD2 -0.05 0.03 0.03 -0.04 1.69 1.66 1w1fA9 LYS 65 HD3 -0.03 -0.09 0.06 -0.04 1.68 1.58 1w1fA9 LYS 65 HE2 0.01 -0.05 0.12 -0.04 2.99 3.04 1w1fA9 LYS 65 HE3 -0.00 0.02 0.06 -0.04 2.99 3.03 1w1fA9 LEU 66 H -0.02 0.20 0.06 -0.55 8.37 8.06 1w1fA9 LEU 66 HA -0.02 0.18 0.93 -0.75 4.35 4.69 1w1fA9 LEU 66 HB2 -0.02 -0.05 -0.14 -0.04 1.64 1.39 1w1fA9 LEU 66 HB3 -0.02 -0.01 0.15 -0.04 1.64 1.72 1w1fA9 LEU 66 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 1w1fA9 LEU 66 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.73 1w1fA9 LEU 66 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 1w1fA9 ASN 67 H -0.02 0.14 -0.00 -0.55 8.53 8.10 1w1fA9 ASN 67 HA -0.02 0.15 0.68 -0.75 4.76 4.82 1w1fA9 ASN 67 HB2 -0.02 0.05 0.04 -0.04 2.88 2.92 1w1fA9 ASN 67 HB3 -0.02 -0.13 0.15 -0.04 2.79 2.76 1w1fA9 ASN 67 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.93 1w1fA9 ASN 67 HD22 -0.03 0.01 -0.06 -0.04 7.74 7.62 1w1fA9 THR 68 H -0.01 0.06 0.05 -0.55 8.28 7.82 1w1fA9 THR 68 HA -0.01 0.28 0.69 -0.75 4.39 4.59 1w1fA9 THR 68 HB -0.01 -0.00 0.08 -0.04 4.32 4.35 1w1fA9 THR 68 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21