============================================================================= 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. PHE 4 1.000 -1.419 0.837 -0.220 -99.200 -91.000 TRP 10 1.040 6.017 -14.198 -8.862 -99.200 -91.000 TRP6 10 1.020 8.227 -14.525 -9.731 -99.200 -91.000 TYR 20 0.840 -1.004 -1.280 -13.962 -99.200 -91.000 PHE 21 1.000 -1.970 2.339 -10.982 -99.200 -91.000 PHE 24 1.000 -4.086 4.871 -15.658 -99.200 -91.000 PHE 44 1.000 2.557 -2.447 1.089 -99.200 -91.000 PHE 46 1.000 1.621 2.894 -0.240 -99.200 -91.000 PHE 49 1.000 -2.365 7.978 -9.966 -99.200 -91.000 HIS 64 0.900 -2.223 -3.057 -10.925 -99.200 -91.000 PHE 77 1.000 -12.573 11.309 -3.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uawA12 CYS 20 HA 0.03 -0.07 0.24 -0.75 4.58 4.03 1uawA12 CYS 20 HB2 0.03 -0.02 0.11 -0.04 2.97 3.05 1uawA12 CYS 20 HB3 0.06 -0.01 -0.02 -0.04 2.97 2.95 1uawA12 LYS 21 H 0.07 0.22 0.16 -0.55 8.42 8.31 1uawA12 LYS 21 HA 0.14 -0.00 0.57 -0.75 4.32 4.27 1uawA12 LYS 21 HB2 0.08 -0.11 -0.10 -0.04 1.87 1.70 1uawA12 LYS 21 HB3 0.04 0.21 -0.28 -0.04 1.79 1.72 1uawA12 LYS 21 HG2 0.04 -0.04 -0.04 -0.04 1.46 1.38 1uawA12 LYS 21 HG3 0.01 -0.00 -0.20 -0.04 1.46 1.23 1uawA12 LYS 21 HD2 -0.04 0.10 -0.26 -0.04 1.69 1.45 1uawA12 LYS 21 HD3 -0.09 0.02 -0.13 -0.04 1.68 1.44 1uawA12 LYS 21 HE2 -0.24 0.01 -0.09 -0.04 2.99 2.63 1uawA12 LYS 21 HE3 -0.38 -0.02 -0.12 -0.04 2.99 2.43 1uawA12 MET 22 H 0.14 0.30 0.31 -0.55 8.47 8.67 1uawA12 MET 22 HA 0.13 -0.03 0.60 -0.75 4.52 4.47 1uawA12 MET 22 HB2 0.22 -0.05 0.07 -0.04 2.15 2.35 1uawA12 MET 22 HB3 -0.43 0.24 0.23 -0.04 2.03 2.03 1uawA12 MET 22 HG2 -0.45 -0.06 -0.35 -0.04 2.63 1.72 1uawA12 MET 22 HG3 -0.12 -0.03 -0.15 -0.04 2.56 2.21 1uawA12 MET 22 HE3 -0.08 0.03 -0.28 -0.04 2.10 1.72 1uawA12 PHE 23 H 0.06 0.35 0.14 -0.55 8.34 8.34 1uawA12 PHE 23 HA -0.20 -0.01 0.99 -0.75 4.62 4.65 1uawA12 PHE 23 HB2 0.33 -0.02 -0.11 -0.04 3.15 3.31 1uawA12 PHE 23 HB3 -0.02 0.23 0.22 -0.04 3.06 3.46 1uawA12 PHE 23 HD2 -0.63 0.02 0.18 -0.04 7.28 6.81 1uawA12 PHE 23 HE2 -0.49 -0.09 0.01 -0.04 7.38 6.76 1uawA12 PHE 23 HZ -1.08 -0.09 -0.04 -0.04 7.32 6.07 1uawA12 ILE 24 H -0.11 0.63 0.35 -0.55 8.25 8.57 1uawA12 ILE 24 HA -0.37 0.12 0.85 -0.75 4.18 4.02 1uawA12 ILE 24 HB -0.21 -0.01 -0.02 -0.04 1.89 1.60 1uawA12 ILE 24 HG12 -0.12 0.01 -0.19 -0.04 1.49 1.15 1uawA12 ILE 24 HG13 -0.08 0.05 -0.12 -0.04 1.21 1.01 1uawA12 ILE 24 HG23 -0.39 -0.05 -0.22 -0.04 0.93 0.23 1uawA12 ILE 24 HD13 -0.54 0.04 -0.55 -0.04 0.88 -0.21 1uawA12 GLY 25 H -0.33 0.23 0.03 -0.55 8.43 7.82 1uawA12 GLY 25 HA2 -0.20 0.03 0.96 -0.51 4.01 4.30 1uawA12 GLY 25 HA3 -0.36 0.14 0.31 -0.51 4.01 3.60 1uawA12 GLY 26 H 0.00 0.31 0.29 -0.55 8.43 8.49 1uawA12 GLY 26 HA2 -0.01 0.14 0.32 -0.51 4.01 3.95 1uawA12 GLY 26 HA3 -0.05 0.20 0.80 -0.51 4.01 4.46 1uawA12 LEU 27 H -0.03 0.19 0.19 -0.55 8.37 8.18 1uawA12 LEU 27 HA -0.11 -0.12 0.25 -0.75 4.35 3.62 1uawA12 LEU 27 HB2 -0.06 -0.01 -0.64 -0.04 1.64 0.90 1uawA12 LEU 27 HB3 -0.07 0.10 -0.14 -0.04 1.64 1.48 1uawA12 LEU 27 HG -0.10 -0.04 -0.14 -0.04 1.64 1.32 1uawA12 LEU 27 HD13 -0.11 -0.02 -0.31 -0.04 0.93 0.45 1uawA12 LEU 27 HD23 -0.11 0.01 -0.20 -0.04 0.89 0.56 1uawA12 SER 28 H -0.07 -0.01 0.18 -0.55 8.46 8.02 1uawA12 SER 28 HA 0.06 0.18 0.36 -0.75 4.49 4.33 1uawA12 SER 28 HB2 -0.04 0.05 0.17 -0.04 3.95 4.09 1uawA12 SER 28 HB3 -0.16 -0.23 0.03 -0.04 3.93 3.53 1uawA12 TRP 29 H 0.23 0.19 0.12 -0.55 7.97 7.96 1uawA12 TRP 29 HA -0.02 0.18 0.52 -0.75 4.62 4.54 1uawA12 TRP 29 HB2 -0.01 0.02 0.15 -0.04 3.23 3.34 1uawA12 TRP 29 HB3 -0.01 0.03 0.10 -0.04 3.23 3.31 1uawA12 TRP 29 HD1 -0.00 0.01 0.05 -0.04 7.22 7.23 1uawA12 TRP 29 HE1 -0.00 0.03 -0.03 -0.04 10.20 10.16 1uawA12 TRP 29 HE3 -0.01 0.01 0.11 -0.04 7.59 7.65 1uawA12 TRP 29 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.37 1uawA12 TRP 29 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.09 1uawA12 TRP 29 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 1uawA12 GLN 30 H -0.40 -0.10 -0.72 -0.55 8.47 6.71 1uawA12 GLN 30 HA -0.52 0.21 0.67 -0.75 4.36 3.97 1uawA12 GLN 30 HB2 -0.79 0.01 0.07 -0.04 2.15 1.40 1uawA12 GLN 30 HB3 -2.16 0.03 -0.31 -0.04 2.02 -0.46 1uawA12 GLN 30 HG2 -0.55 -0.11 -0.12 -0.04 2.40 1.58 1uawA12 GLN 30 HG3 -0.36 -0.02 -0.33 -0.04 2.39 1.64 1uawA12 GLN 30 HE21 -0.55 -0.06 -0.05 -0.04 6.97 6.27 1uawA12 GLN 30 HE22 -0.08 0.04 -0.01 -0.04 7.69 7.60 1uawA12 THR 31 H -0.20 0.09 -0.18 -0.55 8.28 7.45 1uawA12 THR 31 HA -0.12 0.05 0.39 -0.75 4.39 3.96 1uawA12 THR 31 HB -0.10 0.13 -0.02 -0.04 4.32 4.29 1uawA12 THR 31 HG23 -0.09 -0.04 -0.13 -0.04 1.22 0.92 1uawA12 THR 32 H -0.05 0.11 0.08 -0.55 8.28 7.88 1uawA12 THR 32 HA -0.04 0.28 0.79 -0.75 4.39 4.65 1uawA12 THR 32 HB -0.05 0.19 -0.16 -0.04 4.32 4.26 1uawA12 THR 32 HG23 -0.01 -0.04 -0.21 -0.04 1.22 0.92 1uawA12 GLN 33 H -0.01 0.17 0.09 -0.55 8.47 8.18 1uawA12 GLN 33 HA 0.02 0.22 0.58 -0.75 4.36 4.43 1uawA12 GLN 33 HB2 0.01 -0.12 0.20 -0.04 2.15 2.20 1uawA12 GLN 33 HB3 0.03 0.07 -0.06 -0.04 2.02 2.02 1uawA12 GLN 33 HG2 -0.01 0.03 -0.13 -0.04 2.40 2.25 1uawA12 GLN 33 HG3 -0.00 0.04 0.10 -0.04 2.39 2.49 1uawA12 GLN 33 HE21 -0.00 0.03 0.06 -0.04 6.97 7.01 1uawA12 GLN 33 HE22 0.00 0.06 0.10 -0.04 7.69 7.81 1uawA12 GLU 34 H 0.02 0.20 0.11 -0.55 8.60 8.38 1uawA12 GLU 34 HA 0.04 0.11 0.37 -0.75 4.29 4.06 1uawA12 GLU 34 HB2 0.02 0.01 0.18 -0.04 2.09 2.26 1uawA12 GLU 34 HB3 0.02 0.07 0.02 -0.04 1.99 2.05 1uawA12 GLU 34 HG2 0.03 -0.01 0.06 -0.04 2.34 2.37 1uawA12 GLU 34 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1uawA12 GLY 35 H 0.01 0.08 -0.29 -0.55 8.43 7.68 1uawA12 GLY 35 HA2 0.02 0.10 0.25 -0.51 4.01 3.87 1uawA12 GLY 35 HA3 0.01 0.07 0.17 -0.51 4.01 3.75 1uawA12 LEU 36 H 0.05 0.24 -1.09 -0.55 8.37 7.03 1uawA12 LEU 36 HA 0.16 0.06 0.51 -0.75 4.35 4.32 1uawA12 LEU 36 HB2 0.04 -0.05 0.07 -0.04 1.64 1.66 1uawA12 LEU 36 HB3 0.04 0.20 0.28 -0.04 1.64 2.12 1uawA12 LEU 36 HG 0.10 0.02 -0.25 -0.04 1.64 1.47 1uawA12 LEU 36 HD13 0.28 -0.04 -0.16 -0.04 0.93 0.96 1uawA12 LEU 36 HD23 0.03 0.01 -0.05 -0.04 0.89 0.85 1uawA12 ARG 37 H 0.08 0.44 0.06 -0.55 8.46 8.49 1uawA12 ARG 37 HA 0.14 -0.02 0.32 -0.75 4.34 4.03 1uawA12 ARG 37 HB2 0.08 -0.03 -0.03 -0.04 1.90 1.88 1uawA12 ARG 37 HB3 0.06 -0.08 0.21 -0.04 1.80 1.96 1uawA12 ARG 37 HG2 0.05 0.13 -0.01 -0.04 1.67 1.80 1uawA12 ARG 37 HG3 0.06 -0.01 -0.48 -0.04 1.67 1.20 1uawA12 ARG 37 HD2 0.05 -0.05 -0.05 -0.04 3.22 3.12 1uawA12 ARG 37 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.13 1uawA12 GLU 38 H 0.07 0.57 -0.42 -0.55 8.60 8.27 1uawA12 GLU 38 HA 0.00 0.07 0.39 -0.75 4.29 4.00 1uawA12 GLU 38 HB2 0.01 0.20 -0.01 -0.04 2.09 2.24 1uawA12 GLU 38 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 1uawA12 GLU 38 HG2 0.03 -0.07 -0.13 -0.04 2.34 2.13 1uawA12 GLU 38 HG3 0.03 -0.00 -0.21 -0.04 2.34 2.11 1uawA12 TYR 39 H 0.16 0.19 -0.47 -0.55 8.29 7.61 1uawA12 TYR 39 HA -0.23 0.07 0.47 -0.75 4.56 4.12 1uawA12 TYR 39 HB2 -0.06 0.04 0.14 -0.04 3.06 3.14 1uawA12 TYR 39 HB3 0.02 0.09 0.17 -0.04 2.98 3.22 1uawA12 TYR 39 HD2 -0.85 -0.01 -0.31 -0.04 7.15 5.94 1uawA12 TYR 39 HE2 -0.66 0.00 -0.05 -0.04 6.85 6.10 1uawA12 PHE 40 H 0.23 0.33 -0.32 -0.55 8.34 8.03 1uawA12 PHE 40 HA -0.07 0.20 0.77 -0.75 4.62 4.77 1uawA12 PHE 40 HB2 0.09 0.09 -0.02 -0.04 3.15 3.27 1uawA12 PHE 40 HB3 0.22 -0.06 -0.11 -0.04 3.06 3.07 1uawA12 PHE 40 HD2 0.48 0.02 -0.12 -0.04 7.28 7.62 1uawA12 PHE 40 HE2 0.18 -0.01 -0.13 -0.04 7.38 7.38 1uawA12 PHE 40 HZ 0.31 0.04 -0.12 -0.04 7.32 7.51 1uawA12 GLY 41 H 0.08 0.27 -0.15 -0.55 8.43 8.09 1uawA12 GLY 41 HA2 0.20 0.14 0.39 -0.51 4.01 4.23 1uawA12 GLY 41 HA3 0.08 0.03 0.38 -0.51 4.01 3.99 1uawA12 GLN 42 H -0.40 0.06 -0.75 -0.55 8.47 6.83 1uawA12 GLN 42 HA -0.17 0.04 0.36 -0.75 4.36 3.85 1uawA12 GLN 42 HB2 -0.37 0.14 0.05 -0.04 2.15 1.94 1uawA12 GLN 42 HB3 -0.88 -0.00 -0.07 -0.04 2.02 1.03 1uawA12 GLN 42 HG2 -0.30 -0.00 -0.07 -0.04 2.40 1.98 1uawA12 GLN 42 HG3 -0.21 0.00 -0.40 -0.04 2.39 1.74 1uawA12 GLN 42 HE21 -0.20 0.02 -0.01 -0.04 6.97 6.75 1uawA12 GLN 42 HE22 -0.11 -0.04 -0.00 -0.04 7.69 7.49 1uawA12 PHE 43 H -1.09 0.15 -0.30 -0.55 8.34 6.55 1uawA12 PHE 43 HA 0.00 0.19 0.75 -0.75 4.62 4.81 1uawA12 PHE 43 HB2 0.02 -0.07 0.06 -0.04 3.15 3.12 1uawA12 PHE 43 HB3 -0.01 0.02 -0.03 -0.04 3.06 2.99 1uawA12 PHE 43 HD2 0.05 0.03 -0.24 -0.04 7.28 7.09 1uawA12 PHE 43 HE2 0.30 0.00 -0.03 -0.04 7.38 7.61 1uawA12 PHE 43 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.28 1uawA12 GLY 44 H 0.21 0.18 -0.42 -0.55 8.43 7.86 1uawA12 GLY 44 HA2 0.11 0.06 0.60 -0.51 4.01 4.28 1uawA12 GLY 44 HA3 0.21 -0.04 0.22 -0.51 4.01 3.89 1uawA12 GLU 45 H 0.04 0.12 0.07 -0.55 8.60 8.28 1uawA12 GLU 45 HA 0.10 0.19 0.81 -0.75 4.29 4.63 1uawA12 GLU 45 HB2 0.06 0.03 -0.04 -0.04 2.09 2.10 1uawA12 GLU 45 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 1uawA12 GLU 45 HG2 0.01 -0.09 0.11 -0.04 2.34 2.33 1uawA12 GLU 45 HG3 0.02 0.02 0.14 -0.04 2.34 2.49 1uawA12 VAL 46 H 0.14 0.23 0.11 -0.55 8.24 8.17 1uawA12 VAL 46 HA 0.31 -0.00 0.67 -0.75 4.13 4.35 1uawA12 VAL 46 HB 0.14 0.06 0.13 -0.04 2.12 2.40 1uawA12 VAL 46 HG13 0.12 -0.04 -0.23 -0.04 0.97 0.77 1uawA12 VAL 46 HG23 0.30 0.07 -0.21 -0.04 0.95 1.06 1uawA12 LYS 47 H 0.16 0.21 -0.02 -0.55 8.42 8.22 1uawA12 LYS 47 HA 0.07 0.13 0.61 -0.75 4.32 4.38 1uawA12 LYS 47 HB2 0.08 0.03 0.11 -0.04 1.87 2.05 1uawA12 LYS 47 HB3 0.09 0.12 0.22 -0.04 1.79 2.17 1uawA12 LYS 47 HG2 0.04 0.01 0.04 -0.04 1.46 1.51 1uawA12 LYS 47 HG3 0.04 -0.03 -0.12 -0.04 1.46 1.31 1uawA12 LYS 47 HD2 0.05 0.02 0.10 -0.04 1.69 1.81 1uawA12 LYS 47 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 1uawA12 LYS 47 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 1uawA12 LYS 47 HE3 0.03 -0.02 0.06 -0.04 2.99 3.01 1uawA12 GLU 48 H 0.09 0.06 0.02 -0.55 8.60 8.22 1uawA12 GLU 48 HA 0.05 0.14 0.53 -0.75 4.29 4.25 1uawA12 GLU 48 HB2 0.04 0.13 -0.39 -0.04 2.09 1.83 1uawA12 GLU 48 HB3 0.04 -0.05 -0.07 -0.04 1.99 1.86 1uawA12 GLU 48 HG2 0.02 0.00 -0.04 -0.04 2.34 2.29 1uawA12 GLU 48 HG3 0.03 -0.10 0.19 -0.04 2.34 2.43 1uawA12 CYS 49 H 0.04 0.27 0.17 -0.55 8.50 8.44 1uawA12 CYS 49 HA 0.07 0.16 0.63 -0.75 4.58 4.69 1uawA12 CYS 49 HB2 0.06 0.06 0.08 -0.04 2.97 3.13 1uawA12 CYS 49 HB3 0.06 0.01 -0.17 -0.04 2.97 2.83 1uawA12 LEU 50 H 0.15 0.44 0.30 -0.55 8.37 8.71 1uawA12 LEU 50 HA 0.06 0.12 0.79 -0.75 4.35 4.56 1uawA12 LEU 50 HB2 0.06 0.07 0.03 -0.04 1.64 1.76 1uawA12 LEU 50 HB3 0.09 -0.04 -0.34 -0.04 1.64 1.31 1uawA12 LEU 50 HG 0.53 -0.12 -0.04 -0.04 1.64 1.97 1uawA12 LEU 50 HD13 0.17 0.02 -0.29 -0.04 0.93 0.79 1uawA12 LEU 50 HD23 -0.18 0.02 -0.10 -0.04 0.89 0.58 1uawA12 VAL 51 H 0.03 0.19 0.16 -0.55 8.24 8.07 1uawA12 VAL 51 HA -0.01 0.29 1.16 -0.75 4.13 4.82 1uawA12 VAL 51 HB -0.02 -0.08 0.06 -0.04 2.12 2.04 1uawA12 VAL 51 HG13 -0.08 0.05 -0.20 -0.04 0.97 0.70 1uawA12 VAL 51 HG23 -0.00 -0.04 -0.42 -0.04 0.95 0.44 1uawA12 MET 52 H -0.31 0.60 0.33 -0.55 8.47 8.54 1uawA12 MET 52 HA -0.13 0.14 0.94 -0.75 4.52 4.72 1uawA12 MET 52 HB2 -0.08 0.06 -0.04 -0.04 2.15 2.05 1uawA12 MET 52 HB3 -0.41 0.04 -0.02 -0.04 2.03 1.59 1uawA12 MET 52 HG2 -0.82 -0.09 -0.21 -0.04 2.63 1.47 1uawA12 MET 52 HG3 -0.19 -0.13 -0.09 -0.04 2.56 2.12 1uawA12 MET 52 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 1uawA12 ARG 53 H -0.12 -0.03 0.22 -0.55 8.46 7.98 1uawA12 ARG 53 HA -0.16 0.06 0.83 -0.75 4.34 4.32 1uawA12 ARG 53 HB2 -0.03 0.11 0.03 -0.04 1.90 1.96 1uawA12 ARG 53 HB3 -0.09 0.05 -0.33 -0.04 1.80 1.40 1uawA12 ARG 53 HG2 -0.04 -0.18 0.03 -0.04 1.67 1.44 1uawA12 ARG 53 HG3 -0.02 0.15 -0.33 -0.04 1.67 1.43 1uawA12 ARG 53 HD2 0.02 0.05 -0.14 -0.04 3.22 3.11 1uawA12 ARG 53 HD3 -0.00 0.07 -0.12 -0.04 3.22 3.13 1uawA12 ASP 54 H -0.05 -0.05 0.18 -0.55 8.40 7.93 1uawA12 ASP 54 HA -0.01 0.10 0.47 -0.75 4.63 4.44 1uawA12 ASP 54 HB2 -0.01 -0.06 -0.54 -0.04 2.71 2.06 1uawA12 ASP 54 HB3 0.01 -0.19 0.33 -0.04 2.70 2.80 1uawA12 PRO 55 HA 0.01 0.13 0.33 -0.51 4.44 4.39 1uawA12 PRO 55 HB2 0.01 0.06 0.00 -0.04 2.28 2.31 1uawA12 PRO 55 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 1uawA12 PRO 55 HG2 0.01 0.07 0.07 -0.04 2.03 2.13 1uawA12 PRO 55 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 1uawA12 PRO 55 HD2 0.00 0.11 0.23 -0.04 3.68 3.97 1uawA12 PRO 55 HD3 -0.00 0.09 0.23 -0.04 3.65 3.93 1uawA12 LEU 56 H 0.01 -0.08 -0.66 -0.55 8.37 7.09 1uawA12 LEU 56 HA 0.01 0.20 0.65 -0.75 4.35 4.45 1uawA12 LEU 56 HB2 0.02 -0.12 0.07 -0.04 1.64 1.56 1uawA12 LEU 56 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 1uawA12 LEU 56 HG 0.01 -0.10 0.01 -0.04 1.64 1.52 1uawA12 LEU 56 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1uawA12 LEU 56 HD23 0.01 0.04 -0.12 -0.04 0.89 0.77 1uawA12 THR 57 H 0.01 0.10 0.03 -0.55 8.28 7.87 1uawA12 THR 57 HA 0.02 0.09 0.34 -0.75 4.39 4.08 1uawA12 THR 57 HB 0.02 0.02 -0.04 -0.04 4.32 4.28 1uawA12 THR 57 HG23 0.01 0.13 -0.55 -0.04 1.22 0.77 1uawA12 LYS 58 H 0.01 1.08 0.38 -0.55 8.42 9.34 1uawA12 LYS 58 HA 0.01 0.04 0.31 -0.75 4.32 3.93 1uawA12 LYS 58 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1uawA12 LYS 58 HB3 0.00 0.05 0.17 -0.04 1.79 1.97 1uawA12 LYS 58 HG2 0.01 -0.19 -0.14 -0.04 1.46 1.10 1uawA12 LYS 58 HG3 0.01 0.01 -0.25 -0.04 1.46 1.19 1uawA12 LYS 58 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1uawA12 LYS 58 HD3 0.00 0.04 0.07 -0.04 1.68 1.75 1uawA12 LYS 58 HE2 0.01 -0.13 0.11 -0.04 2.99 2.94 1uawA12 LYS 58 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 1uawA12 ARG 59 H 0.02 -0.23 -0.94 -0.55 8.46 6.76 1uawA12 ARG 59 HA 0.03 0.22 0.83 -0.75 4.34 4.66 1uawA12 ARG 59 HB2 0.03 0.02 -0.02 -0.04 1.90 1.88 1uawA12 ARG 59 HB3 0.02 -0.01 -0.11 -0.04 1.80 1.66 1uawA12 ARG 59 HG2 0.02 0.01 -0.06 -0.04 1.67 1.59 1uawA12 ARG 59 HG3 0.02 -0.28 -0.08 -0.04 1.67 1.30 1uawA12 ARG 59 HD2 0.03 -0.13 -0.08 -0.04 3.22 3.00 1uawA12 ARG 59 HD3 0.04 0.17 -0.66 -0.04 3.22 2.73 1uawA12 SER 60 H 0.03 -0.28 -0.16 -0.55 8.46 7.51 1uawA12 SER 60 HA 0.09 0.02 0.32 -0.75 4.49 4.16 1uawA12 SER 60 HB2 0.03 -0.28 0.24 -0.04 3.95 3.89 1uawA12 SER 60 HB3 0.03 0.12 0.19 -0.04 3.93 4.22 1uawA12 ARG 61 H 0.13 -0.14 0.15 -0.55 8.46 8.04 1uawA12 ARG 61 HA 0.12 0.30 0.82 -0.75 4.34 4.83 1uawA12 ARG 61 HB2 0.55 -0.15 0.02 -0.04 1.90 2.28 1uawA12 ARG 61 HB3 0.34 0.01 -0.08 -0.04 1.80 2.02 1uawA12 ARG 61 HG2 0.14 0.09 -0.47 -0.04 1.67 1.39 1uawA12 ARG 61 HG3 0.13 -0.05 -0.09 -0.04 1.67 1.61 1uawA12 ARG 61 HD2 0.06 -0.06 -0.01 -0.04 3.22 3.17 1uawA12 ARG 61 HD3 0.09 -0.00 0.12 -0.04 3.22 3.39 1uawA12 GLY 62 H -0.02 -0.14 0.15 -0.55 8.43 7.88 1uawA12 GLY 62 HA2 -0.21 0.17 0.65 -0.51 4.01 4.11 1uawA12 GLY 62 HA3 -0.02 0.23 0.68 -0.51 4.01 4.39 1uawA12 PHE 63 H -0.85 0.34 0.35 -0.55 8.34 7.62 1uawA12 PHE 63 HA -0.10 -0.11 0.78 -0.75 4.62 4.44 1uawA12 PHE 63 HB2 0.02 0.41 0.34 -0.04 3.15 3.87 1uawA12 PHE 63 HB3 -0.03 -0.01 -0.04 -0.04 3.06 2.93 1uawA12 PHE 63 HD2 0.00 0.05 -0.31 -0.04 7.28 6.98 1uawA12 PHE 63 HE2 0.21 -0.01 -0.08 -0.04 7.38 7.45 1uawA12 PHE 63 HZ 0.10 0.00 -0.06 -0.04 7.32 7.32 1uawA12 GLY 64 H 0.08 0.47 0.21 -0.55 8.43 8.65 1uawA12 GLY 64 HA2 0.08 0.28 1.08 -0.51 4.01 4.94 1uawA12 GLY 64 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.77 1uawA12 PHE 65 H 0.19 0.45 0.43 -0.55 8.34 8.85 1uawA12 PHE 65 HA 0.14 0.15 1.03 -0.75 4.62 5.19 1uawA12 PHE 65 HB2 0.03 -0.05 0.14 -0.04 3.15 3.23 1uawA12 PHE 65 HB3 -0.02 0.03 -0.02 -0.04 3.06 3.01 1uawA12 PHE 65 HD2 0.02 0.11 -0.02 -0.04 7.28 7.35 1uawA12 PHE 65 HE2 -0.56 -0.00 -0.08 -0.04 7.38 6.69 1uawA12 PHE 65 HZ -1.58 0.01 -0.06 -0.04 7.32 5.65 1uawA12 VAL 66 H 0.10 0.70 0.07 -0.55 8.24 8.56 1uawA12 VAL 66 HA -0.01 0.22 0.93 -0.75 4.13 4.52 1uawA12 VAL 66 HB -0.69 -0.04 0.00 -0.04 2.12 1.35 1uawA12 VAL 66 HG13 -0.29 0.02 -0.10 -0.04 0.97 0.56 1uawA12 VAL 66 HG23 -0.18 0.03 -0.51 -0.04 0.95 0.25 1uawA12 THR 67 H 0.06 0.71 0.20 -0.55 8.28 8.70 1uawA12 THR 67 HA 0.14 0.03 0.80 -0.75 4.39 4.60 1uawA12 THR 67 HB 0.07 -0.08 0.23 -0.04 4.32 4.51 1uawA12 THR 67 HG23 0.07 0.03 0.21 -0.04 1.22 1.49 1uawA12 PHE 68 H 0.33 0.33 -0.58 -0.55 8.34 7.87 1uawA12 PHE 68 HA 0.07 0.02 0.79 -0.75 4.62 4.75 1uawA12 PHE 68 HB2 0.14 0.18 -0.39 -0.04 3.15 3.04 1uawA12 PHE 68 HB3 0.12 -0.12 -0.09 -0.04 3.06 2.92 1uawA12 PHE 68 HD2 0.22 0.04 -0.29 -0.04 7.28 7.21 1uawA12 PHE 68 HE2 0.29 0.03 -0.13 -0.04 7.38 7.52 1uawA12 PHE 68 HZ 0.03 0.00 -0.21 -0.04 7.32 7.10 1uawA12 MET 69 H 0.19 0.37 -0.43 -0.55 8.47 8.06 1uawA12 MET 69 HA 0.02 -0.07 0.33 -0.75 4.52 4.05 1uawA12 MET 69 HB2 0.03 0.01 0.03 -0.04 2.15 2.18 1uawA12 MET 69 HB3 0.07 0.06 0.11 -0.04 2.03 2.24 1uawA12 MET 69 HG2 0.07 0.09 0.16 -0.04 2.63 2.91 1uawA12 MET 69 HG3 0.06 -0.05 0.14 -0.04 2.56 2.67 1uawA12 MET 69 HE3 0.04 -0.00 0.05 -0.04 2.10 2.14 1uawA12 ASP 70 H -0.20 0.11 0.28 -0.55 8.40 8.04 1uawA12 ASP 70 HA -0.08 0.18 0.72 -0.75 4.63 4.70 1uawA12 ASP 70 HB2 -0.32 0.36 -0.18 -0.04 2.71 2.53 1uawA12 ASP 70 HB3 -0.31 -0.22 0.05 -0.04 2.70 2.18 1uawA12 GLN 71 H -0.07 0.15 0.19 -0.55 8.47 8.18 1uawA12 GLN 71 HA -0.05 0.24 0.78 -0.75 4.36 4.57 1uawA12 GLN 71 HB2 -0.03 0.06 0.11 -0.04 2.15 2.26 1uawA12 GLN 71 HB3 -0.04 -0.13 0.27 -0.04 2.02 2.08 1uawA12 GLN 71 HG2 -0.03 0.04 0.04 -0.04 2.40 2.41 1uawA12 GLN 71 HG3 -0.02 0.04 0.03 -0.04 2.39 2.40 1uawA12 GLN 71 HE21 -0.03 0.02 -0.13 -0.04 6.97 6.78 1uawA12 GLN 71 HE22 -0.04 0.01 -0.09 -0.04 7.69 7.53 1uawA12 ALA 72 H -0.06 0.17 0.17 -0.55 8.40 8.14 1uawA12 ALA 72 HA -0.09 0.15 0.54 -0.75 4.34 4.19 1uawA12 ALA 72 HB3 -0.05 0.04 0.15 -0.04 1.41 1.51 1uawA12 GLY 73 H -0.16 -0.01 -0.80 -0.55 8.43 6.92 1uawA12 GLY 73 HA2 -0.18 0.17 0.24 -0.51 4.01 3.72 1uawA12 GLY 73 HA3 -0.41 0.07 0.18 -0.51 4.01 3.34 1uawA12 VAL 74 H -0.18 0.19 -0.13 -0.55 8.24 7.56 1uawA12 VAL 74 HA 0.09 0.02 0.25 -0.75 4.13 3.73 1uawA12 VAL 74 HB -0.14 0.06 -0.02 -0.04 2.12 1.98 1uawA12 VAL 74 HG13 -0.12 0.01 -0.04 -0.04 0.97 0.77 1uawA12 VAL 74 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 1uawA12 ASP 75 H -0.14 0.01 -1.12 -0.55 8.40 6.61 1uawA12 ASP 75 HA -0.10 0.05 0.40 -0.75 4.63 4.22 1uawA12 ASP 75 HB2 -0.12 0.04 0.15 -0.04 2.71 2.75 1uawA12 ASP 75 HB3 -0.11 -0.02 0.19 -0.04 2.70 2.72 1uawA12 LYS 76 H -0.21 0.39 0.18 -0.55 8.42 8.23 1uawA12 LYS 76 HA -0.16 -0.00 0.35 -0.75 4.32 3.75 1uawA12 LYS 76 HB2 -0.39 0.11 0.18 -0.04 1.87 1.72 1uawA12 LYS 76 HB3 -0.95 -0.01 -0.04 -0.04 1.79 0.75 1uawA12 LYS 76 HG2 0.08 0.00 0.05 -0.04 1.46 1.55 1uawA12 LYS 76 HG3 -0.06 -0.02 0.10 -0.04 1.46 1.44 1uawA12 LYS 76 HD2 -0.02 0.06 0.07 -0.04 1.69 1.75 1uawA12 LYS 76 HD3 0.02 -0.00 0.05 -0.04 1.68 1.70 1uawA12 LYS 76 HE2 -0.07 -0.02 0.04 -0.04 2.99 2.90 1uawA12 LYS 76 HE3 -0.08 0.03 0.13 -0.04 2.99 3.03 1uawA12 VAL 77 H -0.36 0.48 -0.91 -0.55 8.24 6.90 1uawA12 VAL 77 HA 0.01 0.02 0.35 -0.75 4.13 3.76 1uawA12 VAL 77 HB 0.06 0.04 -0.00 -0.04 2.12 2.18 1uawA12 VAL 77 HG13 0.40 -0.03 -0.21 -0.04 0.97 1.09 1uawA12 VAL 77 HG23 0.30 -0.08 -0.33 -0.04 0.95 0.80 1uawA12 LEU 78 H -0.02 0.75 0.13 -0.55 8.37 8.69 1uawA12 LEU 78 HA 0.06 0.03 0.37 -0.75 4.35 4.05 1uawA12 LEU 78 HB2 -0.00 -0.06 0.14 -0.04 1.64 1.67 1uawA12 LEU 78 HB3 -0.02 0.10 0.26 -0.04 1.64 1.93 1uawA12 LEU 78 HG -0.04 0.03 0.03 -0.04 1.64 1.62 1uawA12 LEU 78 HD13 -0.02 -0.04 -0.16 -0.04 0.93 0.68 1uawA12 LEU 78 HD23 -0.06 -0.03 0.12 -0.04 0.89 0.88 1uawA12 ALA 79 H -0.04 0.32 -0.84 -0.55 8.40 7.30 1uawA12 ALA 79 HA 0.00 -0.04 0.35 -0.75 4.34 3.89 1uawA12 ALA 79 HB3 -0.02 0.01 0.11 -0.04 1.41 1.48 1uawA12 GLN 80 H 0.09 0.89 -0.28 -0.55 8.47 8.63 1uawA12 GLN 80 HA 0.05 0.07 0.75 -0.75 4.36 4.48 1uawA12 GLN 80 HB2 0.25 0.10 0.12 -0.04 2.15 2.57 1uawA12 GLN 80 HB3 0.04 -0.13 0.18 -0.04 2.02 2.07 1uawA12 GLN 80 HG2 0.04 -0.05 -0.18 -0.04 2.40 2.17 1uawA12 GLN 80 HG3 0.13 0.04 0.06 -0.04 2.39 2.58 1uawA12 GLN 80 HE21 -0.44 0.05 0.01 -0.04 6.97 6.56 1uawA12 GLN 80 HE22 -0.60 -0.04 -0.01 -0.04 7.69 7.00 1uawA12 SER 81 H 0.07 0.83 -0.40 -0.55 8.46 8.42 1uawA12 SER 81 HA 0.10 0.04 0.37 -0.75 4.49 4.25 1uawA12 SER 81 HB2 0.04 -0.03 0.25 -0.04 3.95 4.17 1uawA12 SER 81 HB3 0.04 0.00 0.13 -0.04 3.93 4.06 1uawA12 ARG 82 H 0.07 -0.03 -0.83 -0.55 8.46 7.13 1uawA12 ARG 82 HA 0.05 0.27 0.79 -0.75 4.34 4.71 1uawA12 ARG 82 HB2 0.04 -0.02 0.11 -0.04 1.90 1.98 1uawA12 ARG 82 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.78 1uawA12 ARG 82 HG2 0.03 0.10 0.05 -0.04 1.67 1.81 1uawA12 ARG 82 HG3 0.05 -0.09 -0.11 -0.04 1.67 1.48 1uawA12 ARG 82 HD2 0.02 0.03 0.02 -0.04 3.22 3.26 1uawA12 ARG 82 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 1uawA12 HIS 83 H 0.15 0.61 -0.11 -0.55 8.41 8.51 1uawA12 HIS 83 HA 0.12 -0.06 0.28 -0.75 4.63 4.22 1uawA12 HIS 83 HB2 0.01 0.19 -0.68 -0.04 3.26 2.73 1uawA12 HIS 83 HB3 -0.04 -0.21 0.02 -0.04 3.20 2.93 1uawA12 HIS 83 HD2 0.19 0.12 -0.07 -0.04 6.97 7.16 1uawA12 HIS 83 HE1 -1.42 -0.06 -0.05 -0.04 7.75 6.17 1uawA12 GLU 84 H 0.05 -0.05 -0.63 -0.55 8.60 7.43 1uawA12 GLU 84 HA 0.06 0.35 0.69 -0.75 4.29 4.63 1uawA12 GLU 84 HB2 0.04 0.08 0.03 -0.04 2.09 2.20 1uawA12 GLU 84 HB3 0.03 -0.06 0.06 -0.04 1.99 1.97 1uawA12 GLU 84 HG2 0.03 -0.10 -0.22 -0.04 2.34 2.01 1uawA12 GLU 84 HG3 0.03 0.04 -0.12 -0.04 2.34 2.25 1uawA12 LEU 85 H 0.04 0.24 0.10 -0.55 8.37 8.20 1uawA12 LEU 85 HA 0.01 0.18 0.69 -0.75 4.35 4.48 1uawA12 LEU 85 HB2 0.03 -0.02 0.07 -0.04 1.64 1.67 1uawA12 LEU 85 HB3 0.03 0.13 -0.12 -0.04 1.64 1.64 1uawA12 LEU 85 HG 0.06 0.01 0.18 -0.04 1.64 1.85 1uawA12 LEU 85 HD13 0.09 -0.01 0.02 -0.04 0.93 0.98 1uawA12 LEU 85 HD23 0.10 -0.02 -0.55 -0.04 0.89 0.38 1uawA12 ASP 86 H 0.02 0.21 0.13 -0.55 8.40 8.22 1uawA12 ASP 86 HA 0.01 0.17 0.53 -0.75 4.63 4.59 1uawA12 ASP 86 HB2 -0.02 -0.01 0.18 -0.04 2.71 2.82 1uawA12 ASP 86 HB3 -0.04 -0.01 0.24 -0.04 2.70 2.84 1uawA12 SER 87 H 0.03 0.65 -0.50 -0.55 8.46 8.09 1uawA12 SER 87 HA 0.04 0.05 0.26 -0.75 4.49 4.08 1uawA12 SER 87 HB2 0.06 -0.07 -0.70 -0.04 3.95 3.20 1uawA12 SER 87 HB3 0.09 0.04 0.19 -0.04 3.93 4.22 1uawA12 LYS 88 H 0.04 -0.13 -0.77 -0.55 8.42 7.00 1uawA12 LYS 88 HA 0.05 0.21 0.89 -0.75 4.32 4.71 1uawA12 LYS 88 HB2 0.01 0.07 0.08 -0.04 1.87 1.99 1uawA12 LYS 88 HB3 0.02 0.02 -0.02 -0.04 1.79 1.76 1uawA12 LYS 88 HG2 0.04 -0.20 0.24 -0.04 1.46 1.51 1uawA12 LYS 88 HG3 0.04 0.06 0.09 -0.04 1.46 1.61 1uawA12 LYS 88 HD2 -0.04 0.24 0.01 -0.04 1.69 1.86 1uawA12 LYS 88 HD3 -0.00 -0.23 0.11 -0.04 1.68 1.51 1uawA12 LYS 88 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.93 1uawA12 LYS 88 HE3 -0.13 -0.07 -0.04 -0.04 2.99 2.70 1uawA12 THR 89 H 0.04 0.17 0.04 -0.55 8.28 7.98 1uawA12 THR 89 HA 0.07 0.24 0.47 -0.75 4.39 4.41 1uawA12 THR 89 HB 0.03 -0.14 0.01 -0.04 4.32 4.18 1uawA12 THR 89 HG23 0.02 -0.02 0.12 -0.04 1.22 1.29 1uawA12 ILE 90 H 0.07 0.21 -0.31 -0.55 8.25 7.67 1uawA12 ILE 90 HA -0.07 0.06 0.30 -0.75 4.18 3.71 1uawA12 ILE 90 HB -0.59 -0.02 -0.14 -0.04 1.89 1.10 1uawA12 ILE 90 HG12 -0.06 0.01 -0.10 -0.04 1.49 1.30 1uawA12 ILE 90 HG13 0.17 0.30 0.06 -0.04 1.21 1.69 1uawA12 ILE 90 HG23 -0.29 -0.04 -0.62 -0.04 0.93 -0.07 1uawA12 ILE 90 HD13 -0.42 -0.07 -0.08 -0.04 0.88 0.28 1uawA12 ASP 91 H -0.17 0.03 0.16 -0.55 8.40 7.87 1uawA12 ASP 91 HA 0.01 0.50 0.78 -0.75 4.63 5.17 1uawA12 ASP 91 HB2 -0.07 0.10 -0.16 -0.04 2.71 2.54 1uawA12 ASP 91 HB3 -0.15 -0.22 0.27 -0.04 2.70 2.56 1uawA12 PRO 92 HA -0.09 -0.10 0.38 -0.51 4.44 4.12 1uawA12 PRO 92 HB2 0.21 -0.01 -0.12 -0.04 2.28 2.31 1uawA12 PRO 92 HB3 0.49 -0.06 -0.08 -0.04 2.02 2.32 1uawA12 PRO 92 HG2 0.25 -0.06 -0.72 -0.04 2.03 1.46 1uawA12 PRO 92 HG3 0.65 -0.03 -0.15 -0.04 2.03 2.47 1uawA12 PRO 92 HD2 0.13 0.37 -0.03 -0.04 3.68 4.10 1uawA12 PRO 92 HD3 0.23 -0.01 -0.30 -0.04 3.65 3.54 1uawA12 LYS 93 H -0.22 0.67 0.53 -0.55 8.42 8.85 1uawA12 LYS 93 HA -0.02 0.09 0.97 -0.75 4.32 4.60 1uawA12 LYS 93 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.83 1uawA12 LYS 93 HB3 -0.19 0.12 -0.02 -0.04 1.79 1.66 1uawA12 LYS 93 HG2 -0.01 -0.02 -0.15 -0.04 1.46 1.23 1uawA12 LYS 93 HG3 -0.11 -0.05 -0.01 -0.04 1.46 1.25 1uawA12 LYS 93 HD2 -0.61 0.17 0.16 -0.04 1.69 1.37 1uawA12 LYS 93 HD3 -0.52 -0.18 0.07 -0.04 1.68 1.01 1uawA12 LYS 93 HE2 -0.63 -0.07 -0.08 -0.04 2.99 2.17 1uawA12 LYS 93 HE3 -0.43 0.02 -0.04 -0.04 2.99 2.50 1uawA12 VAL 94 H 0.04 0.16 0.12 -0.55 8.24 8.00 1uawA12 VAL 94 HA 0.11 -0.01 0.86 -0.75 4.13 4.34 1uawA12 VAL 94 HB 0.09 0.05 -0.01 -0.04 2.12 2.21 1uawA12 VAL 94 HG13 0.17 0.04 -0.05 -0.04 0.97 1.09 1uawA12 VAL 94 HG23 0.11 -0.01 -0.13 -0.04 0.95 0.87 1uawA12 ALA 95 H 0.15 0.16 0.09 -0.55 8.40 8.26 1uawA12 ALA 95 HA 0.12 0.14 0.72 -0.75 4.34 4.56 1uawA12 ALA 95 HB3 0.10 0.03 0.13 -0.04 1.41 1.62 1uawA12 PHE 96 H 0.17 0.27 0.05 -0.55 8.34 8.27 1uawA12 PHE 96 HA 0.02 0.19 0.52 -0.75 4.62 4.60 1uawA12 PHE 96 HB2 0.03 -0.02 -0.48 -0.04 3.15 2.65 1uawA12 PHE 96 HB3 0.02 0.03 -0.04 -0.04 3.06 3.04 1uawA12 PHE 96 HD2 0.02 0.04 0.01 -0.04 7.28 7.31 1uawA12 PHE 96 HE2 0.01 -0.00 0.01 -0.04 7.38 7.35 1uawA12 PHE 96 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28