============================================================================= 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 -1.476 -0.112 -0.743 -99.200 -91.000 TRP 10 1.040 5.369 -12.902 -7.341 -99.200 -91.000 TRP6 10 1.020 5.449 -15.075 -6.335 -99.200 -91.000 TYR 20 0.840 -1.068 -1.385 -14.371 -99.200 -91.000 PHE 21 1.000 -1.828 2.336 -10.936 -99.200 -91.000 PHE 24 1.000 -4.248 4.808 -15.621 -99.200 -91.000 PHE 44 1.000 2.599 -3.488 1.153 -99.200 -91.000 PHE 46 1.000 1.807 3.381 0.352 -99.200 -91.000 PHE 49 1.000 -2.426 7.847 -9.922 -99.200 -91.000 HIS 64 0.900 -2.605 -3.257 -11.528 -99.200 -91.000 PHE 77 1.000 -12.679 7.754 -6.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uawA11 CYS 20 HA 0.03 -0.03 0.16 -0.75 4.58 3.99 1uawA11 CYS 20 HB2 0.04 -0.02 0.02 -0.04 2.97 2.97 1uawA11 CYS 20 HB3 0.05 -0.07 0.15 -0.04 2.97 3.05 1uawA11 LYS 21 H 0.07 0.19 0.18 -0.55 8.42 8.32 1uawA11 LYS 21 HA 0.13 0.12 0.52 -0.75 4.32 4.34 1uawA11 LYS 21 HB2 0.09 -0.18 0.05 -0.04 1.87 1.80 1uawA11 LYS 21 HB3 0.06 0.25 -0.17 -0.04 1.79 1.89 1uawA11 LYS 21 HG2 0.04 -0.06 -0.21 -0.04 1.46 1.18 1uawA11 LYS 21 HG3 0.13 0.07 -0.28 -0.04 1.46 1.33 1uawA11 LYS 21 HD2 -0.16 0.01 -0.09 -0.04 1.69 1.41 1uawA11 LYS 21 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.48 1uawA11 LYS 21 HE2 -0.06 -0.00 -0.11 -0.04 2.99 2.78 1uawA11 LYS 21 HE3 -0.17 -0.01 -0.08 -0.04 2.99 2.68 1uawA11 MET 22 H 0.06 0.20 -0.05 -0.55 8.47 8.14 1uawA11 MET 22 HA 0.11 0.16 1.04 -0.75 4.52 5.08 1uawA11 MET 22 HB2 -0.07 -0.04 0.11 -0.04 2.15 2.11 1uawA11 MET 22 HB3 -0.05 0.02 0.03 -0.04 2.03 2.00 1uawA11 MET 22 HG2 -0.38 -0.10 -0.03 -0.04 2.63 2.08 1uawA11 MET 22 HG3 -0.43 0.00 -0.23 -0.04 2.56 1.87 1uawA11 MET 22 HE3 -1.26 0.01 -0.18 -0.04 2.10 0.63 1uawA11 PHE 23 H 0.07 0.46 0.18 -0.55 8.34 8.49 1uawA11 PHE 23 HA -0.22 -0.03 0.83 -0.75 4.62 4.45 1uawA11 PHE 23 HB2 -0.15 0.03 -0.03 -0.04 3.15 2.96 1uawA11 PHE 23 HB3 -0.06 0.12 0.05 -0.04 3.06 3.13 1uawA11 PHE 23 HD2 -1.11 -0.04 -0.22 -0.04 7.28 5.88 1uawA11 PHE 23 HE2 -0.18 -0.07 -0.17 -0.04 7.38 6.92 1uawA11 PHE 23 HZ -0.31 -0.08 -0.02 -0.04 7.32 6.87 1uawA11 ILE 24 H -0.98 0.28 -0.07 -0.55 8.25 6.94 1uawA11 ILE 24 HA -0.17 0.16 0.82 -0.75 4.18 4.24 1uawA11 ILE 24 HB -0.38 -0.09 -0.03 -0.04 1.89 1.35 1uawA11 ILE 24 HG12 -0.33 -0.10 -0.34 -0.04 1.49 0.67 1uawA11 ILE 24 HG13 0.08 0.04 -0.19 -0.04 1.21 1.09 1uawA11 ILE 24 HG23 -0.24 0.01 -0.20 -0.04 0.93 0.46 1uawA11 ILE 24 HD13 -0.41 0.09 -0.39 -0.04 0.88 0.13 1uawA11 GLY 25 H 0.00 0.33 0.00 -0.55 8.43 8.21 1uawA11 GLY 25 HA2 0.11 0.11 0.96 -0.51 4.01 4.68 1uawA11 GLY 25 HA3 0.25 0.15 0.31 -0.51 4.01 4.20 1uawA11 GLY 26 H 0.08 0.20 0.14 -0.55 8.43 8.31 1uawA11 GLY 26 HA2 0.00 0.17 0.36 -0.51 4.01 4.03 1uawA11 GLY 26 HA3 -0.02 0.06 0.35 -0.51 4.01 3.89 1uawA11 LEU 27 H -0.07 0.28 -0.26 -0.55 8.37 7.78 1uawA11 LEU 27 HA -0.24 -0.01 0.35 -0.75 4.35 3.70 1uawA11 LEU 27 HB2 -0.24 -0.06 -0.12 -0.04 1.64 1.17 1uawA11 LEU 27 HB3 -0.20 -0.02 -0.25 -0.04 1.64 1.13 1uawA11 LEU 27 HG -0.09 0.14 -0.50 -0.04 1.64 1.15 1uawA11 LEU 27 HD13 -0.17 0.02 -0.31 -0.04 0.93 0.43 1uawA11 LEU 27 HD23 -0.08 0.09 -0.48 -0.04 0.89 0.39 1uawA11 SER 28 H -0.12 0.06 0.09 -0.55 8.46 7.95 1uawA11 SER 28 HA -0.04 0.07 0.34 -0.75 4.49 4.11 1uawA11 SER 28 HB2 -0.01 0.04 0.18 -0.04 3.95 4.12 1uawA11 SER 28 HB3 0.10 -0.28 0.06 -0.04 3.93 3.77 1uawA11 TRP 29 H 0.14 0.16 0.15 -0.55 7.97 7.88 1uawA11 TRP 29 HA -0.05 0.14 0.44 -0.75 4.62 4.40 1uawA11 TRP 29 HB2 -0.02 -0.00 0.13 -0.04 3.23 3.30 1uawA11 TRP 29 HB3 -0.02 0.08 0.10 -0.04 3.23 3.35 1uawA11 TRP 29 HD1 -0.02 -0.31 -0.04 -0.04 7.22 6.81 1uawA11 TRP 29 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.12 1uawA11 TRP 29 HE3 -0.00 0.00 -0.01 -0.04 7.59 7.54 1uawA11 TRP 29 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 1uawA11 TRP 29 HZ3 -0.00 -0.00 -0.01 -0.04 7.13 7.08 1uawA11 TRP 29 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 1uawA11 GLN 30 H 0.39 -0.18 -0.70 -0.55 8.47 7.43 1uawA11 GLN 30 HA -0.08 0.24 0.87 -0.75 4.36 4.63 1uawA11 GLN 30 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 1uawA11 GLN 30 HB3 -0.02 -0.02 -0.14 -0.04 2.02 1.80 1uawA11 GLN 30 HG2 0.26 -0.16 -0.05 -0.04 2.40 2.41 1uawA11 GLN 30 HG3 0.09 0.04 -0.44 -0.04 2.39 2.03 1uawA11 GLN 30 HE21 0.09 0.03 -0.02 -0.04 6.97 7.03 1uawA11 GLN 30 HE22 0.08 -0.03 -0.07 -0.04 7.69 7.63 1uawA11 THR 31 H 0.10 -0.07 -0.20 -0.55 8.28 7.56 1uawA11 THR 31 HA 0.03 0.02 0.26 -0.75 4.39 3.95 1uawA11 THR 31 HB 0.01 -0.09 0.09 -0.04 4.32 4.28 1uawA11 THR 31 HG23 -0.03 0.02 -0.25 -0.04 1.22 0.93 1uawA11 THR 32 H 0.00 0.12 0.09 -0.55 8.28 7.94 1uawA11 THR 32 HA -0.02 0.27 0.64 -0.75 4.39 4.52 1uawA11 THR 32 HB -0.00 0.17 -0.29 -0.04 4.32 4.16 1uawA11 THR 32 HG23 0.01 -0.03 -0.15 -0.04 1.22 1.01 1uawA11 GLN 33 H -0.01 0.22 0.10 -0.55 8.47 8.24 1uawA11 GLN 33 HA 0.00 0.14 0.42 -0.75 4.36 4.17 1uawA11 GLN 33 HB2 0.01 -0.11 0.21 -0.04 2.15 2.21 1uawA11 GLN 33 HB3 0.01 0.09 0.02 -0.04 2.02 2.10 1uawA11 GLN 33 HG2 -0.02 0.00 0.00 -0.04 2.40 2.34 1uawA11 GLN 33 HG3 -0.01 0.03 0.14 -0.04 2.39 2.51 1uawA11 GLN 33 HE21 0.00 -0.06 -0.09 -0.04 6.97 6.78 1uawA11 GLN 33 HE22 0.00 0.13 0.14 -0.04 7.69 7.92 1uawA11 GLU 34 H 0.02 0.20 0.07 -0.55 8.60 8.35 1uawA11 GLU 34 HA 0.04 0.09 0.35 -0.75 4.29 4.02 1uawA11 GLU 34 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 1uawA11 GLU 34 HB3 0.02 0.06 0.00 -0.04 1.99 2.03 1uawA11 GLU 34 HG2 0.03 -0.01 0.04 -0.04 2.34 2.35 1uawA11 GLU 34 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 1uawA11 GLY 35 H 0.02 0.08 -0.37 -0.55 8.43 7.61 1uawA11 GLY 35 HA2 0.04 0.09 0.25 -0.51 4.01 3.87 1uawA11 GLY 35 HA3 0.04 0.04 0.18 -0.51 4.01 3.76 1uawA11 LEU 36 H 0.05 0.34 -0.79 -0.55 8.37 7.42 1uawA11 LEU 36 HA 0.13 0.05 0.53 -0.75 4.35 4.30 1uawA11 LEU 36 HB2 0.03 -0.06 0.06 -0.04 1.64 1.63 1uawA11 LEU 36 HB3 0.04 0.27 0.38 -0.04 1.64 2.28 1uawA11 LEU 36 HG 0.09 0.01 -0.25 -0.04 1.64 1.46 1uawA11 LEU 36 HD13 0.30 -0.04 -0.17 -0.04 0.93 0.98 1uawA11 LEU 36 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 1uawA11 ARG 37 H 0.08 0.55 0.11 -0.55 8.46 8.65 1uawA11 ARG 37 HA 0.16 -0.05 0.34 -0.75 4.34 4.03 1uawA11 ARG 37 HB2 0.06 0.10 0.12 -0.04 1.90 2.13 1uawA11 ARG 37 HB3 0.08 0.01 0.03 -0.04 1.80 1.88 1uawA11 ARG 37 HG2 0.07 -0.05 -0.15 -0.04 1.67 1.50 1uawA11 ARG 37 HG3 0.06 0.10 -0.40 -0.04 1.67 1.38 1uawA11 ARG 37 HD2 0.04 0.03 -0.06 -0.04 3.22 3.19 1uawA11 ARG 37 HD3 0.05 0.04 -0.18 -0.04 3.22 3.10 1uawA11 GLU 38 H 0.08 0.61 -0.56 -0.55 8.60 8.18 1uawA11 GLU 38 HA 0.00 0.08 0.48 -0.75 4.29 4.09 1uawA11 GLU 38 HB2 0.02 0.15 -0.04 -0.04 2.09 2.18 1uawA11 GLU 38 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 1uawA11 GLU 38 HG2 0.03 -0.09 -0.18 -0.04 2.34 2.07 1uawA11 GLU 38 HG3 0.03 -0.13 -0.44 -0.04 2.34 1.76 1uawA11 TYR 39 H 0.14 0.26 -0.36 -0.55 8.29 7.77 1uawA11 TYR 39 HA -0.25 0.11 0.53 -0.75 4.56 4.19 1uawA11 TYR 39 HB2 -0.08 0.09 0.18 -0.04 3.06 3.21 1uawA11 TYR 39 HB3 -0.12 0.04 0.16 -0.04 2.98 3.02 1uawA11 TYR 39 HD2 -0.86 -0.02 -0.17 -0.04 7.15 6.05 1uawA11 TYR 39 HE2 -0.55 0.03 -0.00 -0.04 6.85 6.29 1uawA11 PHE 40 H 0.20 0.28 -0.26 -0.55 8.34 8.01 1uawA11 PHE 40 HA 0.02 0.24 0.77 -0.75 4.62 4.90 1uawA11 PHE 40 HB2 0.15 0.06 -0.02 -0.04 3.15 3.30 1uawA11 PHE 40 HB3 0.44 -0.09 -0.09 -0.04 3.06 3.28 1uawA11 PHE 40 HD2 0.49 0.01 -0.10 -0.04 7.28 7.63 1uawA11 PHE 40 HE2 0.21 -0.00 -0.11 -0.04 7.38 7.43 1uawA11 PHE 40 HZ 0.32 0.02 -0.10 -0.04 7.32 7.52 1uawA11 GLY 41 H 0.11 0.26 -0.23 -0.55 8.43 8.03 1uawA11 GLY 41 HA2 0.19 -0.13 0.21 -0.51 4.01 3.77 1uawA11 GLY 41 HA3 0.09 0.16 0.33 -0.51 4.01 4.08 1uawA11 GLN 42 H -0.35 0.06 -0.85 -0.55 8.47 6.78 1uawA11 GLN 42 HA -0.15 0.09 0.36 -0.75 4.36 3.91 1uawA11 GLN 42 HB2 -0.36 0.19 0.04 -0.04 2.15 1.97 1uawA11 GLN 42 HB3 -0.85 -0.03 -0.06 -0.04 2.02 1.04 1uawA11 GLN 42 HG2 -0.26 -0.01 -0.25 -0.04 2.40 1.83 1uawA11 GLN 42 HG3 -0.17 -0.02 -0.04 -0.04 2.39 2.12 1uawA11 GLN 42 HE21 -0.44 0.02 -0.02 -0.04 6.97 6.49 1uawA11 GLN 42 HE22 -0.30 -0.02 -0.00 -0.04 7.69 7.33 1uawA11 PHE 43 H -1.04 0.14 -0.25 -0.55 8.34 6.63 1uawA11 PHE 43 HA -0.01 0.20 0.67 -0.75 4.62 4.72 1uawA11 PHE 43 HB2 0.01 -0.05 0.07 -0.04 3.15 3.14 1uawA11 PHE 43 HB3 -0.02 0.03 -0.01 -0.04 3.06 3.02 1uawA11 PHE 43 HD2 0.04 0.02 -0.26 -0.04 7.28 7.04 1uawA11 PHE 43 HE2 0.32 -0.01 -0.01 -0.04 7.38 7.64 1uawA11 PHE 43 HZ 0.18 -0.02 -0.00 -0.04 7.32 7.44 1uawA11 GLY 44 H 0.18 0.11 -0.84 -0.55 8.43 7.34 1uawA11 GLY 44 HA2 0.06 0.09 0.56 -0.51 4.01 4.21 1uawA11 GLY 44 HA3 0.10 -0.16 0.31 -0.51 4.01 3.76 1uawA11 GLU 45 H 0.07 -0.02 0.07 -0.55 8.60 8.18 1uawA11 GLU 45 HA 0.10 0.15 0.55 -0.75 4.29 4.34 1uawA11 GLU 45 HB2 0.05 0.06 0.02 -0.04 2.09 2.18 1uawA11 GLU 45 HB3 0.03 0.24 -0.34 -0.04 1.99 1.88 1uawA11 GLU 45 HG2 -0.01 -0.26 0.13 -0.04 2.34 2.16 1uawA11 GLU 45 HG3 0.04 0.06 -0.11 -0.04 2.34 2.30 1uawA11 VAL 46 H 0.15 0.24 0.11 -0.55 8.24 8.20 1uawA11 VAL 46 HA 0.29 0.00 0.66 -0.75 4.13 4.33 1uawA11 VAL 46 HB 0.14 0.06 0.13 -0.04 2.12 2.41 1uawA11 VAL 46 HG13 0.11 -0.03 -0.26 -0.04 0.97 0.75 1uawA11 VAL 46 HG23 0.29 -0.00 -0.08 -0.04 0.95 1.12 1uawA11 LYS 47 H 0.14 0.30 0.01 -0.55 8.42 8.33 1uawA11 LYS 47 HA 0.06 0.11 0.58 -0.75 4.32 4.32 1uawA11 LYS 47 HB2 0.08 0.22 0.22 -0.04 1.87 2.36 1uawA11 LYS 47 HB3 0.06 0.00 0.02 -0.04 1.79 1.83 1uawA11 LYS 47 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 1uawA11 LYS 47 HG3 0.05 -0.03 -0.02 -0.04 1.46 1.42 1uawA11 LYS 47 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1uawA11 LYS 47 HD3 0.05 0.12 0.06 -0.04 1.68 1.86 1uawA11 LYS 47 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1uawA11 LYS 47 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1uawA11 GLU 48 H 0.08 0.07 -0.04 -0.55 8.60 8.17 1uawA11 GLU 48 HA 0.04 0.07 0.41 -0.75 4.29 4.07 1uawA11 GLU 48 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 1uawA11 GLU 48 HB3 0.03 0.24 -0.28 -0.04 1.99 1.95 1uawA11 GLU 48 HG2 0.05 -0.07 -0.02 -0.04 2.34 2.26 1uawA11 GLU 48 HG3 0.03 -0.05 -0.23 -0.04 2.34 2.05 1uawA11 CYS 49 H 0.04 0.24 0.17 -0.55 8.50 8.41 1uawA11 CYS 49 HA 0.06 0.14 0.71 -0.75 4.58 4.73 1uawA11 CYS 49 HB2 0.02 0.17 0.20 -0.04 2.97 3.32 1uawA11 CYS 49 HB3 0.04 -0.10 -0.25 -0.04 2.97 2.62 1uawA11 LEU 50 H 0.09 0.42 0.36 -0.55 8.37 8.69 1uawA11 LEU 50 HA 0.02 0.13 0.88 -0.75 4.35 4.63 1uawA11 LEU 50 HB2 0.06 0.08 0.03 -0.04 1.64 1.76 1uawA11 LEU 50 HB3 0.11 -0.04 -0.22 -0.04 1.64 1.45 1uawA11 LEU 50 HG 0.43 -0.13 0.01 -0.04 1.64 1.91 1uawA11 LEU 50 HD13 0.05 0.01 -0.42 -0.04 0.93 0.53 1uawA11 LEU 50 HD23 0.16 0.02 -0.10 -0.04 0.89 0.93 1uawA11 VAL 51 H -0.03 0.16 0.15 -0.55 8.24 7.96 1uawA11 VAL 51 HA -0.19 0.21 1.03 -0.75 4.13 4.42 1uawA11 VAL 51 HB -0.07 -0.06 0.06 -0.04 2.12 2.01 1uawA11 VAL 51 HG13 -0.12 0.05 -0.21 -0.04 0.97 0.65 1uawA11 VAL 51 HG23 -0.07 -0.02 -0.29 -0.04 0.95 0.53 1uawA11 MET 52 H -0.46 0.75 0.38 -0.55 8.47 8.60 1uawA11 MET 52 HA -0.18 0.13 0.90 -0.75 4.52 4.61 1uawA11 MET 52 HB2 -0.19 0.05 -0.10 -0.04 2.15 1.87 1uawA11 MET 52 HB3 -0.77 0.01 -0.07 -0.04 2.03 1.16 1uawA11 MET 52 HG2 -1.18 -0.10 -0.23 -0.04 2.63 1.08 1uawA11 MET 52 HG3 -0.21 -0.05 -0.20 -0.04 2.56 2.06 1uawA11 MET 52 HE3 0.27 -0.00 -0.19 -0.04 2.10 2.13 1uawA11 ARG 53 H -0.12 0.02 0.20 -0.55 8.46 8.01 1uawA11 ARG 53 HA -0.05 0.06 0.95 -0.75 4.34 4.54 1uawA11 ARG 53 HB2 -0.06 -0.03 -0.04 -0.04 1.90 1.73 1uawA11 ARG 53 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.75 1uawA11 ARG 53 HG2 -0.00 0.05 0.06 -0.04 1.67 1.73 1uawA11 ARG 53 HG3 -0.01 0.11 -0.05 -0.04 1.67 1.69 1uawA11 ARG 53 HD2 0.10 -0.09 0.04 -0.04 3.22 3.24 1uawA11 ARG 53 HD3 0.22 -0.01 0.07 -0.04 3.22 3.46 1uawA11 ASP 54 H -0.03 -0.09 0.18 -0.55 8.40 7.92 1uawA11 ASP 54 HA 0.03 0.07 0.35 -0.75 4.63 4.32 1uawA11 ASP 54 HB2 0.02 0.11 0.07 -0.04 2.71 2.87 1uawA11 ASP 54 HB3 0.00 -0.05 0.15 -0.04 2.70 2.76 1uawA11 PRO 55 HA 0.10 0.27 0.41 -0.51 4.44 4.71 1uawA11 PRO 55 HB2 0.05 -0.00 -0.27 -0.04 2.28 2.01 1uawA11 PRO 55 HB3 0.05 -0.02 -0.46 -0.04 2.02 1.55 1uawA11 PRO 55 HG2 0.03 0.05 -0.03 -0.04 2.03 2.05 1uawA11 PRO 55 HG3 0.04 0.05 -0.06 -0.04 2.03 2.01 1uawA11 PRO 55 HD2 0.03 0.09 0.15 -0.04 3.68 3.91 1uawA11 PRO 55 HD3 0.04 0.12 0.14 -0.04 3.65 3.90 1uawA11 LEU 56 H 0.12 0.17 0.24 -0.55 8.37 8.34 1uawA11 LEU 56 HA 0.10 0.17 0.57 -0.75 4.35 4.44 1uawA11 LEU 56 HB2 0.12 0.03 0.04 -0.04 1.64 1.79 1uawA11 LEU 56 HB3 0.24 0.02 0.06 -0.04 1.64 1.92 1uawA11 LEU 56 HG 0.06 -0.28 0.17 -0.04 1.64 1.55 1uawA11 LEU 56 HD13 0.02 0.02 -0.29 -0.04 0.93 0.63 1uawA11 LEU 56 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1uawA11 THR 57 H 0.05 -0.13 0.08 -0.55 8.28 7.73 1uawA11 THR 57 HA 0.03 0.26 0.86 -0.75 4.39 4.79 1uawA11 THR 57 HB 0.02 0.06 -0.11 -0.04 4.32 4.24 1uawA11 THR 57 HG23 0.02 -0.03 0.06 -0.04 1.22 1.22 1uawA11 LYS 58 H 0.04 -0.18 0.18 -0.55 8.42 7.90 1uawA11 LYS 58 HA 0.03 0.15 0.46 -0.75 4.32 4.20 1uawA11 LYS 58 HB2 0.02 0.00 0.04 -0.04 1.87 1.89 1uawA11 LYS 58 HB3 0.02 0.22 -0.16 -0.04 1.79 1.83 1uawA11 LYS 58 HG2 0.02 -0.28 0.08 -0.04 1.46 1.23 1uawA11 LYS 58 HG3 0.02 0.04 -0.10 -0.04 1.46 1.38 1uawA11 LYS 58 HD2 0.01 0.04 -0.10 -0.04 1.69 1.61 1uawA11 LYS 58 HD3 0.01 0.04 -0.34 -0.04 1.68 1.35 1uawA11 LYS 58 HE2 0.00 0.02 -0.06 -0.04 2.99 2.92 1uawA11 LYS 58 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1uawA11 ARG 59 H 0.04 -0.07 0.22 -0.55 8.46 8.09 1uawA11 ARG 59 HA 0.04 0.26 0.93 -0.75 4.34 4.82 1uawA11 ARG 59 HB2 0.04 0.03 0.17 -0.04 1.90 2.09 1uawA11 ARG 59 HB3 0.03 0.02 -0.07 -0.04 1.80 1.74 1uawA11 ARG 59 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 1uawA11 ARG 59 HG3 0.03 -0.24 0.04 -0.04 1.67 1.47 1uawA11 ARG 59 HD2 0.04 -0.11 -0.38 -0.04 3.22 2.73 1uawA11 ARG 59 HD3 0.05 0.04 0.03 -0.04 3.22 3.29 1uawA11 SER 60 H 0.06 0.15 0.17 -0.55 8.46 8.29 1uawA11 SER 60 HA 0.11 0.16 0.61 -0.75 4.49 4.62 1uawA11 SER 60 HB2 0.10 -0.01 0.09 -0.04 3.95 4.09 1uawA11 SER 60 HB3 0.12 0.05 0.02 -0.04 3.93 4.07 1uawA11 ARG 61 H 0.21 0.17 0.14 -0.55 8.46 8.42 1uawA11 ARG 61 HA 0.10 0.22 0.91 -0.75 4.34 4.82 1uawA11 ARG 61 HB2 0.45 -0.04 0.09 -0.04 1.90 2.36 1uawA11 ARG 61 HB3 0.17 0.02 -0.07 -0.04 1.80 1.87 1uawA11 ARG 61 HG2 0.03 0.12 -0.06 -0.04 1.67 1.71 1uawA11 ARG 61 HG3 0.05 -0.07 -0.21 -0.04 1.67 1.39 1uawA11 ARG 61 HD2 -0.17 -0.02 -0.05 -0.04 3.22 2.94 1uawA11 ARG 61 HD3 -0.35 -0.01 -0.05 -0.04 3.22 2.77 1uawA11 GLY 62 H 0.36 0.05 0.16 -0.55 8.43 8.46 1uawA11 GLY 62 HA2 0.03 0.12 0.50 -0.51 4.01 4.16 1uawA11 GLY 62 HA3 0.10 0.19 0.74 -0.51 4.01 4.53 1uawA11 PHE 63 H -0.51 0.40 0.32 -0.55 8.34 8.00 1uawA11 PHE 63 HA -0.29 0.03 0.71 -0.75 4.62 4.32 1uawA11 PHE 63 HB2 -0.72 0.16 0.33 -0.04 3.15 2.87 1uawA11 PHE 63 HB3 -0.03 -0.08 -0.07 -0.04 3.06 2.84 1uawA11 PHE 63 HD2 -0.05 -0.03 -0.14 -0.04 7.28 7.01 1uawA11 PHE 63 HE2 0.12 -0.01 -0.06 -0.04 7.38 7.39 1uawA11 PHE 63 HZ 0.09 0.03 -0.08 -0.04 7.32 7.32 1uawA11 GLY 64 H -0.86 0.54 0.39 -0.55 8.43 7.95 1uawA11 GLY 64 HA2 -0.32 0.16 0.75 -0.51 4.01 4.09 1uawA11 GLY 64 HA3 -0.30 -0.09 0.46 -0.51 4.01 3.58 1uawA11 PHE 65 H -0.04 0.24 0.34 -0.55 8.34 8.32 1uawA11 PHE 65 HA -0.08 0.18 0.96 -0.75 4.62 4.93 1uawA11 PHE 65 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.16 1uawA11 PHE 65 HB3 0.02 0.02 0.02 -0.04 3.06 3.07 1uawA11 PHE 65 HD2 0.13 0.14 0.01 -0.04 7.28 7.52 1uawA11 PHE 65 HE2 0.27 -0.01 -0.08 -0.04 7.38 7.53 1uawA11 PHE 65 HZ 0.21 -0.00 -0.04 -0.04 7.32 7.44 1uawA11 VAL 66 H 0.05 0.54 -0.07 -0.55 8.24 8.21 1uawA11 VAL 66 HA -0.01 0.25 0.92 -0.75 4.13 4.54 1uawA11 VAL 66 HB -0.57 -0.01 0.00 -0.04 2.12 1.49 1uawA11 VAL 66 HG13 -0.11 -0.01 -0.14 -0.04 0.97 0.66 1uawA11 VAL 66 HG23 -0.13 0.03 -0.48 -0.04 0.95 0.33 1uawA11 THR 67 H 0.06 0.56 0.21 -0.55 8.28 8.56 1uawA11 THR 67 HA 0.13 -0.08 0.74 -0.75 4.39 4.44 1uawA11 THR 67 HB 0.07 -0.07 0.29 -0.04 4.32 4.57 1uawA11 THR 67 HG23 0.07 0.02 0.27 -0.04 1.22 1.54 1uawA11 PHE 68 H 0.27 0.44 -0.27 -0.55 8.34 8.23 1uawA11 PHE 68 HA 0.05 -0.07 0.81 -0.75 4.62 4.66 1uawA11 PHE 68 HB2 0.12 -0.08 -0.42 -0.04 3.15 2.74 1uawA11 PHE 68 HB3 0.09 -0.11 -0.09 -0.04 3.06 2.91 1uawA11 PHE 68 HD2 0.19 -0.05 -0.19 -0.04 7.28 7.19 1uawA11 PHE 68 HE2 0.23 -0.02 -0.10 -0.04 7.38 7.45 1uawA11 PHE 68 HZ -0.02 -0.03 -0.24 -0.04 7.32 6.98 1uawA11 MET 69 H -0.29 -0.05 0.17 -0.55 8.47 7.75 1uawA11 MET 69 HA -0.15 0.13 0.42 -0.75 4.52 4.17 1uawA11 MET 69 HB2 -0.32 -0.12 0.23 -0.04 2.15 1.90 1uawA11 MET 69 HB3 -0.46 -0.17 0.01 -0.04 2.03 1.37 1uawA11 MET 69 HG2 -0.11 0.09 0.13 -0.04 2.63 2.71 1uawA11 MET 69 HG3 -0.09 0.13 0.02 -0.04 2.56 2.58 1uawA11 MET 69 HE3 -0.06 0.06 0.06 -0.04 2.10 2.11 1uawA11 ASP 70 H -0.16 0.06 0.21 -0.55 8.40 7.96 1uawA11 ASP 70 HA -0.12 0.16 0.80 -0.75 4.63 4.72 1uawA11 ASP 70 HB2 -0.05 0.01 0.01 -0.04 2.71 2.64 1uawA11 ASP 70 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.72 1uawA11 GLN 71 H -0.17 -0.10 0.10 -0.55 8.47 7.75 1uawA11 GLN 71 HA -0.11 0.28 0.72 -0.75 4.36 4.50 1uawA11 GLN 71 HB2 -0.09 -0.08 0.27 -0.04 2.15 2.20 1uawA11 GLN 71 HB3 -0.07 0.10 0.18 -0.04 2.02 2.19 1uawA11 GLN 71 HG2 -0.07 0.05 -0.13 -0.04 2.40 2.21 1uawA11 GLN 71 HG3 -0.06 0.01 0.06 -0.04 2.39 2.36 1uawA11 GLN 71 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 1uawA11 GLN 71 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1uawA11 ALA 72 H -0.10 0.17 0.15 -0.55 8.40 8.08 1uawA11 ALA 72 HA -0.10 0.11 0.42 -0.75 4.34 4.02 1uawA11 ALA 72 HB3 -0.06 0.05 0.11 -0.04 1.41 1.47 1uawA11 GLY 73 H -0.21 -0.09 -0.38 -0.55 8.43 7.20 1uawA11 GLY 73 HA2 -0.24 0.19 0.19 -0.51 4.01 3.64 1uawA11 GLY 73 HA3 -0.49 -0.02 0.09 -0.51 4.01 3.08 1uawA11 VAL 74 H -0.27 0.08 -0.43 -0.55 8.24 7.08 1uawA11 VAL 74 HA 0.08 -0.00 0.23 -0.75 4.13 3.68 1uawA11 VAL 74 HB -0.21 0.00 -0.02 -0.04 2.12 1.85 1uawA11 VAL 74 HG13 -0.48 0.09 -0.14 -0.04 0.97 0.40 1uawA11 VAL 74 HG23 -0.52 -0.02 -0.04 -0.04 0.95 0.33 1uawA11 ASP 75 H -0.20 0.16 -0.66 -0.55 8.40 7.15 1uawA11 ASP 75 HA -0.03 0.03 0.37 -0.75 4.63 4.24 1uawA11 ASP 75 HB2 -0.12 0.05 0.17 -0.04 2.71 2.76 1uawA11 ASP 75 HB3 -0.08 -0.04 0.19 -0.04 2.70 2.72 1uawA11 LYS 76 H -0.18 0.39 0.13 -0.55 8.42 8.21 1uawA11 LYS 76 HA -0.12 -0.01 0.35 -0.75 4.32 3.79 1uawA11 LYS 76 HB2 -0.35 0.12 0.15 -0.04 1.87 1.74 1uawA11 LYS 76 HB3 -0.67 -0.02 -0.03 -0.04 1.79 1.03 1uawA11 LYS 76 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 1uawA11 LYS 76 HG3 -0.05 -0.02 0.09 -0.04 1.46 1.43 1uawA11 LYS 76 HD2 -0.03 0.05 0.04 -0.04 1.69 1.70 1uawA11 LYS 76 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 1uawA11 LYS 76 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.94 1uawA11 LYS 76 HE3 -0.08 -0.09 0.10 -0.04 2.99 2.88 1uawA11 VAL 77 H -0.28 0.46 -0.97 -0.55 8.24 6.90 1uawA11 VAL 77 HA -0.01 0.01 0.40 -0.75 4.13 3.78 1uawA11 VAL 77 HB 0.09 0.19 0.09 -0.04 2.12 2.44 1uawA11 VAL 77 HG13 0.38 -0.04 -0.20 -0.04 0.97 1.06 1uawA11 VAL 77 HG23 0.30 -0.08 -0.32 -0.04 0.95 0.81 1uawA11 LEU 78 H 0.07 0.77 0.21 -0.55 8.37 8.87 1uawA11 LEU 78 HA 0.17 0.05 0.40 -0.75 4.35 4.22 1uawA11 LEU 78 HB2 0.17 -0.05 0.14 -0.04 1.64 1.86 1uawA11 LEU 78 HB3 0.24 0.05 0.23 -0.04 1.64 2.12 1uawA11 LEU 78 HG 0.07 0.04 0.08 -0.04 1.64 1.78 1uawA11 LEU 78 HD13 0.09 -0.04 -0.13 -0.04 0.93 0.81 1uawA11 LEU 78 HD23 0.15 -0.04 0.10 -0.04 0.89 1.06 1uawA11 ALA 79 H 0.03 0.34 -0.75 -0.55 8.40 7.47 1uawA11 ALA 79 HA 0.05 -0.03 0.34 -0.75 4.34 3.96 1uawA11 ALA 79 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1uawA11 GLN 80 H 0.13 0.99 -0.49 -0.55 8.47 8.55 1uawA11 GLN 80 HA 0.09 0.12 0.80 -0.75 4.36 4.62 1uawA11 GLN 80 HB2 0.29 0.09 0.15 -0.04 2.15 2.64 1uawA11 GLN 80 HB3 0.05 -0.11 0.21 -0.04 2.02 2.12 1uawA11 GLN 80 HG2 0.10 -0.03 -0.26 -0.04 2.40 2.16 1uawA11 GLN 80 HG3 0.25 0.10 0.11 -0.04 2.39 2.81 1uawA11 GLN 80 HE21 -0.79 -0.02 0.05 -0.04 6.97 6.18 1uawA11 GLN 80 HE22 0.30 -0.01 0.04 -0.04 7.69 7.98 1uawA11 SER 81 H 0.13 0.81 -0.23 -0.55 8.46 8.62 1uawA11 SER 81 HA 0.18 0.01 0.38 -0.75 4.49 4.31 1uawA11 SER 81 HB2 0.12 0.04 0.27 -0.04 3.95 4.33 1uawA11 SER 81 HB3 0.09 -0.03 0.09 -0.04 3.93 4.04 1uawA11 ARG 82 H 0.11 0.02 -0.86 -0.55 8.46 7.18 1uawA11 ARG 82 HA 0.08 0.22 0.73 -0.75 4.34 4.62 1uawA11 ARG 82 HB2 0.05 -0.05 0.04 -0.04 1.90 1.90 1uawA11 ARG 82 HB3 0.06 -0.04 -0.06 -0.04 1.80 1.72 1uawA11 ARG 82 HG2 0.05 0.03 -0.03 -0.04 1.67 1.68 1uawA11 ARG 82 HG3 0.08 0.06 -0.26 -0.04 1.67 1.51 1uawA11 ARG 82 HD2 0.04 0.12 -0.21 -0.04 3.22 3.14 1uawA11 ARG 82 HD3 0.04 -0.07 -0.13 -0.04 3.22 3.02 1uawA11 HIS 83 H 0.19 0.73 -0.19 -0.55 8.41 8.60 1uawA11 HIS 83 HA 0.15 -0.04 0.40 -0.75 4.63 4.39 1uawA11 HIS 83 HB2 0.03 0.24 -0.39 -0.04 3.26 3.10 1uawA11 HIS 83 HB3 -0.03 -0.36 0.16 -0.04 3.20 2.93 1uawA11 HIS 83 HD2 0.17 0.13 -0.05 -0.04 6.97 7.17 1uawA11 HIS 83 HE1 -1.94 -0.07 -0.04 -0.04 7.75 5.66 1uawA11 GLU 84 H 0.15 -0.13 0.39 -0.55 8.60 8.46 1uawA11 GLU 84 HA 0.04 -0.04 0.07 -0.75 4.29 3.61 1uawA11 GLU 84 HB2 0.05 0.33 -0.14 -0.04 2.09 2.29 1uawA11 GLU 84 HB3 0.05 0.08 0.09 -0.04 1.99 2.17 1uawA11 GLU 84 HG2 0.02 -0.20 -0.19 -0.04 2.34 1.93 1uawA11 GLU 84 HG3 0.02 0.01 -0.07 -0.04 2.34 2.25 1uawA11 LEU 85 H 0.03 -0.01 -0.01 -0.55 8.37 7.83 1uawA11 LEU 85 HA 0.05 0.27 0.74 -0.75 4.35 4.66 1uawA11 LEU 85 HB2 0.06 -0.04 0.15 -0.04 1.64 1.76 1uawA11 LEU 85 HB3 0.11 0.18 -0.04 -0.04 1.64 1.85 1uawA11 LEU 85 HG 0.02 -0.09 0.19 -0.04 1.64 1.72 1uawA11 LEU 85 HD13 0.01 -0.03 0.07 -0.04 0.93 0.94 1uawA11 LEU 85 HD23 0.15 0.11 -0.22 -0.04 0.89 0.89 1uawA11 ASP 86 H 0.03 0.15 0.13 -0.55 8.40 8.17 1uawA11 ASP 86 HA 0.03 0.21 0.59 -0.75 4.63 4.71 1uawA11 ASP 86 HB2 0.06 -0.01 0.15 -0.04 2.71 2.87 1uawA11 ASP 86 HB3 0.05 -0.04 0.23 -0.04 2.70 2.90 1uawA11 SER 87 H 0.00 0.62 -0.53 -0.55 8.46 8.00 1uawA11 SER 87 HA -0.02 0.07 0.26 -0.75 4.49 4.04 1uawA11 SER 87 HB2 -0.02 -0.05 -0.60 -0.04 3.95 3.23 1uawA11 SER 87 HB3 -0.09 0.06 0.24 -0.04 3.93 4.11 1uawA11 LYS 88 H -0.03 -0.15 -0.59 -0.55 8.42 7.09 1uawA11 LYS 88 HA -0.11 0.26 0.84 -0.75 4.32 4.56 1uawA11 LYS 88 HB2 -0.07 -0.14 0.11 -0.04 1.87 1.72 1uawA11 LYS 88 HB3 -0.15 0.18 -0.07 -0.04 1.79 1.71 1uawA11 LYS 88 HG2 -0.06 -0.20 -0.29 -0.04 1.46 0.87 1uawA11 LYS 88 HG3 -0.13 -0.16 0.01 -0.04 1.46 1.13 1uawA11 LYS 88 HD2 -0.28 0.11 -0.26 -0.04 1.69 1.21 1uawA11 LYS 88 HD3 -0.17 0.13 -0.47 -0.04 1.68 1.14 1uawA11 LYS 88 HE2 -0.29 0.10 0.02 -0.04 2.99 2.78 1uawA11 LYS 88 HE3 -0.60 -0.24 0.01 -0.04 2.99 2.12 1uawA11 THR 89 H -0.04 0.24 0.07 -0.55 8.28 8.00 1uawA11 THR 89 HA 0.05 0.02 0.79 -0.75 4.39 4.50 1uawA11 THR 89 HB 0.01 -0.08 0.12 -0.04 4.32 4.32 1uawA11 THR 89 HG23 -0.02 -0.01 0.15 -0.04 1.22 1.30 1uawA11 ILE 90 H -0.01 0.04 -0.01 -0.55 8.25 7.73 1uawA11 ILE 90 HA -0.10 0.24 0.17 -0.75 4.18 3.75 1uawA11 ILE 90 HB -0.64 0.01 -0.12 -0.04 1.89 1.09 1uawA11 ILE 90 HG12 -0.22 0.10 0.07 -0.04 1.49 1.40 1uawA11 ILE 90 HG13 -0.14 -0.01 0.08 -0.04 1.21 1.10 1uawA11 ILE 90 HG23 -0.33 -0.08 -0.46 -0.04 0.93 0.02 1uawA11 ILE 90 HD13 -0.79 -0.06 -0.00 -0.04 0.88 -0.01 1uawA11 ASP 91 H -0.05 0.33 0.14 -0.55 8.40 8.27 1uawA11 ASP 91 HA 0.10 0.49 0.84 -0.75 4.63 5.30 1uawA11 ASP 91 HB2 0.04 0.07 -0.22 -0.04 2.71 2.56 1uawA11 ASP 91 HB3 0.08 -0.22 0.21 -0.04 2.70 2.72 1uawA11 PRO 92 HA 0.14 -0.07 0.39 -0.51 4.44 4.39 1uawA11 PRO 92 HB2 0.32 -0.00 -0.13 -0.04 2.28 2.42 1uawA11 PRO 92 HB3 0.68 -0.06 -0.05 -0.04 2.02 2.55 1uawA11 PRO 92 HG2 0.31 -0.05 -0.84 -0.04 2.03 1.41 1uawA11 PRO 92 HG3 0.64 0.02 -0.15 -0.04 2.03 2.49 1uawA11 PRO 92 HD2 0.21 0.34 0.04 -0.04 3.68 4.23 1uawA11 PRO 92 HD3 0.31 -0.04 -0.28 -0.04 3.65 3.61 1uawA11 LYS 93 H 0.12 0.47 0.39 -0.55 8.42 8.85 1uawA11 LYS 93 HA 0.13 0.16 0.96 -0.75 4.32 4.82 1uawA11 LYS 93 HB2 0.06 0.01 0.07 -0.04 1.87 1.98 1uawA11 LYS 93 HB3 0.09 0.07 -0.05 -0.04 1.79 1.86 1uawA11 LYS 93 HG2 0.19 -0.01 0.06 -0.04 1.46 1.65 1uawA11 LYS 93 HG3 0.35 0.25 0.34 -0.04 1.46 2.36 1uawA11 LYS 93 HD2 -0.04 -0.12 0.04 -0.04 1.69 1.53 1uawA11 LYS 93 HD3 0.03 0.03 0.04 -0.04 1.68 1.74 1uawA11 LYS 93 HE2 -0.13 0.05 -0.01 -0.04 2.99 2.85 1uawA11 LYS 93 HE3 -0.59 -0.04 -0.03 -0.04 2.99 2.29 1uawA11 VAL 94 H 0.17 0.19 0.05 -0.55 8.24 8.09 1uawA11 VAL 94 HA 0.09 -0.03 0.85 -0.75 4.13 4.29 1uawA11 VAL 94 HB 0.13 0.05 -0.01 -0.04 2.12 2.24 1uawA11 VAL 94 HG13 0.21 -0.01 0.02 -0.04 0.97 1.15 1uawA11 VAL 94 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 1uawA11 ALA 95 H 0.12 0.19 0.18 -0.55 8.40 8.35 1uawA11 ALA 95 HA 0.11 0.08 0.39 -0.75 4.34 4.16 1uawA11 ALA 95 HB3 0.09 0.01 0.19 -0.04 1.41 1.66 1uawA11 PHE 96 H 0.09 0.02 -0.09 -0.55 8.34 7.81 1uawA11 PHE 96 HA 0.03 0.01 0.15 -0.75 4.62 4.06 1uawA11 PHE 96 HB2 0.04 0.09 -0.77 -0.04 3.15 2.47 1uawA11 PHE 96 HB3 0.02 0.10 0.25 -0.04 3.06 3.39 1uawA11 PHE 96 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 1uawA11 PHE 96 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1uawA11 PHE 96 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24