============================================================================= 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 -1.892 0.456 -0.253 -99.200 -91.000 TRP 10 1.040 5.810 -12.689 -7.701 -99.200 -91.000 TRP6 10 1.020 7.808 -13.961 -7.333 -99.200 -91.000 TYR 20 0.840 -0.878 -1.226 -13.791 -99.200 -91.000 PHE 21 1.000 -1.809 2.361 -10.943 -99.200 -91.000 PHE 24 1.000 -3.780 4.382 -15.756 -99.200 -91.000 PHE 44 1.000 3.178 -2.522 0.654 -99.200 -91.000 PHE 46 1.000 1.498 2.559 -0.152 -99.200 -91.000 PHE 49 1.000 -2.464 8.098 -9.455 -99.200 -91.000 HIS 64 0.900 -2.470 -3.425 -11.056 -99.200 -91.000 PHE 77 1.000 -8.244 9.513 3.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uawA5 CYS 20 HA 0.14 -0.07 0.16 -0.75 4.58 4.06 1uawA5 CYS 20 HB2 0.06 -0.00 0.08 -0.04 2.97 3.06 1uawA5 CYS 20 HB3 0.08 -0.01 0.16 -0.04 2.97 3.16 1uawA5 LYS 21 H 0.13 0.22 0.09 -0.55 8.42 8.31 1uawA5 LYS 21 HA 0.16 0.08 0.67 -0.75 4.32 4.48 1uawA5 LYS 21 HB2 0.08 -0.12 -0.22 -0.04 1.87 1.56 1uawA5 LYS 21 HB3 0.06 0.13 -0.30 -0.04 1.79 1.63 1uawA5 LYS 21 HG2 0.08 -0.02 0.07 -0.04 1.46 1.54 1uawA5 LYS 21 HG3 0.10 -0.01 -0.18 -0.04 1.46 1.33 1uawA5 LYS 21 HD2 -0.05 -0.05 -0.14 -0.04 1.69 1.42 1uawA5 LYS 21 HD3 -0.04 0.12 -0.16 -0.04 1.68 1.55 1uawA5 LYS 21 HE2 -0.45 -0.03 -0.08 -0.04 2.99 2.39 1uawA5 LYS 21 HE3 -0.27 -0.02 -0.08 -0.04 2.99 2.58 1uawA5 MET 22 H 0.09 0.23 0.27 -0.55 8.47 8.51 1uawA5 MET 22 HA 0.08 -0.07 0.47 -0.75 4.52 4.24 1uawA5 MET 22 HB2 -0.23 -0.00 0.11 -0.04 2.15 1.99 1uawA5 MET 22 HB3 -0.89 0.25 0.28 -0.04 2.03 1.63 1uawA5 MET 22 HG2 -0.71 -0.12 -0.32 -0.04 2.63 1.44 1uawA5 MET 22 HG3 -0.29 -0.01 -0.20 -0.04 2.56 2.02 1uawA5 MET 22 HE3 -0.04 0.03 -0.27 -0.04 2.10 1.78 1uawA5 PHE 23 H 0.03 0.35 0.06 -0.55 8.34 8.23 1uawA5 PHE 23 HA -0.27 0.02 1.00 -0.75 4.62 4.61 1uawA5 PHE 23 HB2 0.37 0.02 -0.00 -0.04 3.15 3.49 1uawA5 PHE 23 HB3 0.02 0.30 0.29 -0.04 3.06 3.63 1uawA5 PHE 23 HD2 -0.48 0.10 0.13 -0.04 7.28 6.99 1uawA5 PHE 23 HE2 -0.31 -0.06 0.07 -0.04 7.38 7.04 1uawA5 PHE 23 HZ -0.39 -0.10 -0.00 -0.04 7.32 6.78 1uawA5 ILE 24 H -0.08 0.26 -0.02 -0.55 8.25 7.85 1uawA5 ILE 24 HA -0.30 0.09 0.65 -0.75 4.18 3.87 1uawA5 ILE 24 HB -0.13 -0.08 -0.02 -0.04 1.89 1.62 1uawA5 ILE 24 HG12 0.03 -0.01 -0.15 -0.04 1.49 1.32 1uawA5 ILE 24 HG13 0.02 0.09 -0.11 -0.04 1.21 1.16 1uawA5 ILE 24 HG23 -0.29 -0.02 -0.19 -0.04 0.93 0.38 1uawA5 ILE 24 HD13 -0.58 0.02 -0.47 -0.04 0.88 -0.19 1uawA5 GLY 25 H -0.34 0.22 -0.02 -0.55 8.43 7.75 1uawA5 GLY 25 HA2 -0.19 0.08 0.97 -0.51 4.01 4.36 1uawA5 GLY 25 HA3 -0.34 0.15 0.31 -0.51 4.01 3.63 1uawA5 GLY 26 H 0.08 0.08 0.15 -0.55 8.43 8.19 1uawA5 GLY 26 HA2 0.06 0.21 0.30 -0.51 4.01 4.07 1uawA5 GLY 26 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 1uawA5 LEU 27 H -0.00 -0.06 -0.16 -0.55 8.37 7.60 1uawA5 LEU 27 HA -0.16 0.00 0.24 -0.75 4.35 3.68 1uawA5 LEU 27 HB2 -0.17 -0.04 -0.10 -0.04 1.64 1.29 1uawA5 LEU 27 HB3 -0.08 -0.12 -0.21 -0.04 1.64 1.19 1uawA5 LEU 27 HG -0.04 0.14 -0.57 -0.04 1.64 1.13 1uawA5 LEU 27 HD13 -0.07 0.02 -0.30 -0.04 0.93 0.55 1uawA5 LEU 27 HD23 -0.04 0.13 -0.56 -0.04 0.89 0.38 1uawA5 SER 28 H -0.01 0.06 0.10 -0.55 8.46 8.07 1uawA5 SER 28 HA 0.18 0.08 0.39 -0.75 4.49 4.38 1uawA5 SER 28 HB2 0.03 0.01 0.19 -0.04 3.95 4.13 1uawA5 SER 28 HB3 0.00 -0.24 0.08 -0.04 3.93 3.73 1uawA5 TRP 29 H 0.58 0.17 0.20 -0.55 7.97 8.36 1uawA5 TRP 29 HA -0.04 0.11 0.37 -0.75 4.62 4.30 1uawA5 TRP 29 HB2 -0.02 -0.01 0.10 -0.04 3.23 3.26 1uawA5 TRP 29 HB3 -0.01 0.11 0.17 -0.04 3.23 3.46 1uawA5 TRP 29 HD1 -0.00 -0.08 0.13 -0.04 7.22 7.22 1uawA5 TRP 29 HE1 0.00 0.02 0.00 -0.04 10.20 10.18 1uawA5 TRP 29 HE3 -0.01 -0.00 -0.05 -0.04 7.59 7.48 1uawA5 TRP 29 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.37 1uawA5 TRP 29 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.05 1uawA5 TRP 29 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 1uawA5 GLN 30 H -0.41 -0.11 -0.53 -0.55 8.47 6.88 1uawA5 GLN 30 HA -0.79 0.19 0.73 -0.75 4.36 3.73 1uawA5 GLN 30 HB2 -0.55 0.02 0.04 -0.04 2.15 1.62 1uawA5 GLN 30 HB3 -1.28 -0.01 -0.01 -0.04 2.02 0.68 1uawA5 GLN 30 HG2 -0.18 -0.16 -0.00 -0.04 2.40 2.01 1uawA5 GLN 30 HG3 -0.19 0.04 -0.37 -0.04 2.39 1.84 1uawA5 GLN 30 HE21 0.18 -0.01 0.01 -0.04 6.97 7.11 1uawA5 GLN 30 HE22 0.12 0.03 0.02 -0.04 7.69 7.82 1uawA5 THR 31 H -0.15 -0.02 -0.27 -0.55 8.28 7.29 1uawA5 THR 31 HA -0.07 0.00 0.25 -0.75 4.39 3.81 1uawA5 THR 31 HB -0.02 -0.10 0.11 -0.04 4.32 4.26 1uawA5 THR 31 HG23 -0.05 0.05 -0.23 -0.04 1.22 0.95 1uawA5 THR 32 H -0.02 0.12 0.06 -0.55 8.28 7.88 1uawA5 THR 32 HA -0.05 0.23 0.44 -0.75 4.39 4.26 1uawA5 THR 32 HB -0.06 0.28 -0.39 -0.04 4.32 4.12 1uawA5 THR 32 HG23 -0.01 -0.04 -0.16 -0.04 1.22 0.97 1uawA5 GLN 33 H -0.01 0.21 0.09 -0.55 8.47 8.21 1uawA5 GLN 33 HA 0.02 0.18 0.49 -0.75 4.36 4.29 1uawA5 GLN 33 HB2 0.01 -0.11 0.19 -0.04 2.15 2.20 1uawA5 GLN 33 HB3 0.02 0.07 -0.02 -0.04 2.02 2.05 1uawA5 GLN 33 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.30 1uawA5 GLN 33 HG3 -0.01 0.02 0.11 -0.04 2.39 2.47 1uawA5 GLN 33 HE21 -0.01 -0.02 0.06 -0.04 6.97 6.96 1uawA5 GLN 33 HE22 -0.00 0.07 0.05 -0.04 7.69 7.77 1uawA5 GLU 34 H 0.01 0.20 0.08 -0.55 8.60 8.35 1uawA5 GLU 34 HA 0.03 0.10 0.35 -0.75 4.29 4.01 1uawA5 GLU 34 HB2 0.01 0.02 0.16 -0.04 2.09 2.23 1uawA5 GLU 34 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1uawA5 GLU 34 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 1uawA5 GLU 34 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 1uawA5 GLY 35 H 0.01 0.09 -0.37 -0.55 8.43 7.61 1uawA5 GLY 35 HA2 0.03 0.10 0.24 -0.51 4.01 3.87 1uawA5 GLY 35 HA3 0.03 0.05 0.16 -0.51 4.01 3.74 1uawA5 LEU 36 H 0.06 0.32 -0.85 -0.55 8.37 7.35 1uawA5 LEU 36 HA 0.19 0.06 0.55 -0.75 4.35 4.39 1uawA5 LEU 36 HB2 0.07 -0.04 0.09 -0.04 1.64 1.71 1uawA5 LEU 36 HB3 0.06 0.24 0.36 -0.04 1.64 2.26 1uawA5 LEU 36 HG 0.10 0.01 -0.21 -0.04 1.64 1.49 1uawA5 LEU 36 HD13 0.28 -0.04 -0.12 -0.04 0.93 1.00 1uawA5 LEU 36 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1uawA5 ARG 37 H 0.08 0.54 0.09 -0.55 8.46 8.62 1uawA5 ARG 37 HA 0.12 -0.06 0.35 -0.75 4.34 3.99 1uawA5 ARG 37 HB2 0.05 0.12 0.16 -0.04 1.90 2.18 1uawA5 ARG 37 HB3 0.05 0.02 0.01 -0.04 1.80 1.84 1uawA5 ARG 37 HG2 0.06 0.05 -0.13 -0.04 1.67 1.61 1uawA5 ARG 37 HG3 0.04 -0.10 -0.20 -0.04 1.67 1.38 1uawA5 ARG 37 HD2 0.06 0.05 -0.20 -0.04 3.22 3.09 1uawA5 ARG 37 HD3 0.06 -0.04 -0.32 -0.04 3.22 2.88 1uawA5 GLU 38 H 0.07 0.59 -0.54 -0.55 8.60 8.18 1uawA5 GLU 38 HA -0.02 0.09 0.44 -0.75 4.29 4.05 1uawA5 GLU 38 HB2 0.02 0.14 -0.06 -0.04 2.09 2.15 1uawA5 GLU 38 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 1uawA5 GLU 38 HG2 0.02 -0.09 -0.17 -0.04 2.34 2.06 1uawA5 GLU 38 HG3 0.03 -0.11 -0.40 -0.04 2.34 1.82 1uawA5 TYR 39 H 0.15 0.17 -0.45 -0.55 8.29 7.61 1uawA5 TYR 39 HA -0.17 0.10 0.52 -0.75 4.56 4.26 1uawA5 TYR 39 HB2 -0.02 0.11 0.19 -0.04 3.06 3.30 1uawA5 TYR 39 HB3 0.03 0.04 0.23 -0.04 2.98 3.24 1uawA5 TYR 39 HD2 -0.90 -0.02 -0.28 -0.04 7.15 5.92 1uawA5 TYR 39 HE2 -0.52 0.01 -0.03 -0.04 6.85 6.27 1uawA5 PHE 40 H 0.22 0.43 -0.08 -0.55 8.34 8.35 1uawA5 PHE 40 HA -0.53 0.23 0.77 -0.75 4.62 4.34 1uawA5 PHE 40 HB2 0.07 0.06 0.02 -0.04 3.15 3.26 1uawA5 PHE 40 HB3 0.28 -0.08 -0.06 -0.04 3.06 3.16 1uawA5 PHE 40 HD2 0.49 0.01 -0.07 -0.04 7.28 7.67 1uawA5 PHE 40 HE2 0.16 0.01 -0.10 -0.04 7.38 7.40 1uawA5 PHE 40 HZ 0.25 0.04 -0.10 -0.04 7.32 7.47 1uawA5 GLY 41 H 0.02 0.30 -0.18 -0.55 8.43 8.02 1uawA5 GLY 41 HA2 0.04 -0.15 0.36 -0.51 4.01 3.75 1uawA5 GLY 41 HA3 0.01 0.21 0.38 -0.51 4.01 4.10 1uawA5 GLN 42 H -0.44 0.04 -0.98 -0.55 8.47 6.54 1uawA5 GLN 42 HA -0.13 0.09 0.40 -0.75 4.36 3.96 1uawA5 GLN 42 HB2 -0.22 0.23 0.05 -0.04 2.15 2.17 1uawA5 GLN 42 HB3 -0.56 0.01 -0.08 -0.04 2.02 1.35 1uawA5 GLN 42 HG2 -0.03 -0.01 -0.33 -0.04 2.40 1.99 1uawA5 GLN 42 HG3 -0.08 -0.03 -0.06 -0.04 2.39 2.18 1uawA5 GLN 42 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.92 1uawA5 GLN 42 HE22 -0.11 -0.02 -0.02 -0.04 7.69 7.50 1uawA5 PHE 43 H -1.24 0.14 -0.23 -0.55 8.34 6.46 1uawA5 PHE 43 HA 0.00 0.20 0.70 -0.75 4.62 4.77 1uawA5 PHE 43 HB2 0.01 -0.05 0.12 -0.04 3.15 3.19 1uawA5 PHE 43 HB3 -0.03 0.03 -0.02 -0.04 3.06 3.00 1uawA5 PHE 43 HD2 -0.00 -0.03 -0.27 -0.04 7.28 6.94 1uawA5 PHE 43 HE2 0.09 -0.03 -0.01 -0.04 7.38 7.39 1uawA5 PHE 43 HZ -0.17 -0.05 -0.01 -0.04 7.32 7.05 1uawA5 GLY 44 H -0.10 0.10 -0.78 -0.55 8.43 7.10 1uawA5 GLY 44 HA2 0.10 0.10 0.59 -0.51 4.01 4.28 1uawA5 GLY 44 HA3 0.15 -0.13 0.30 -0.51 4.01 3.83 1uawA5 GLU 45 H 0.13 0.06 -0.04 -0.55 8.60 8.21 1uawA5 GLU 45 HA 0.05 0.14 0.48 -0.75 4.29 4.21 1uawA5 GLU 45 HB2 0.04 0.03 0.03 -0.04 2.09 2.14 1uawA5 GLU 45 HB3 0.03 0.36 0.13 -0.04 1.99 2.46 1uawA5 GLU 45 HG2 0.00 0.06 -0.24 -0.04 2.34 2.12 1uawA5 GLU 45 HG3 0.00 -0.23 -0.01 -0.04 2.34 2.06 1uawA5 VAL 46 H 0.11 0.21 0.14 -0.55 8.24 8.15 1uawA5 VAL 46 HA 0.27 0.00 0.65 -0.75 4.13 4.31 1uawA5 VAL 46 HB 0.11 0.09 0.14 -0.04 2.12 2.41 1uawA5 VAL 46 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.77 1uawA5 VAL 46 HG23 0.22 -0.02 -0.14 -0.04 0.95 0.96 1uawA5 LYS 47 H 0.14 0.17 0.03 -0.55 8.42 8.21 1uawA5 LYS 47 HA 0.06 0.17 0.75 -0.75 4.32 4.54 1uawA5 LYS 47 HB2 0.08 0.02 0.07 -0.04 1.87 1.99 1uawA5 LYS 47 HB3 0.07 0.10 0.11 -0.04 1.79 2.03 1uawA5 LYS 47 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 1uawA5 LYS 47 HG3 0.04 -0.01 0.08 -0.04 1.46 1.53 1uawA5 LYS 47 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 1uawA5 LYS 47 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1uawA5 LYS 47 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1uawA5 LYS 47 HE3 0.05 0.06 0.02 -0.04 2.99 3.08 1uawA5 GLU 48 H 0.08 0.03 0.05 -0.55 8.60 8.21 1uawA5 GLU 48 HA 0.04 0.10 0.49 -0.75 4.29 4.16 1uawA5 GLU 48 HB2 0.03 0.16 -0.39 -0.04 2.09 1.86 1uawA5 GLU 48 HB3 0.04 -0.04 -0.06 -0.04 1.99 1.88 1uawA5 GLU 48 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 1uawA5 GLU 48 HG3 0.03 0.02 0.07 -0.04 2.34 2.42 1uawA5 CYS 49 H 0.04 0.24 0.18 -0.55 8.50 8.41 1uawA5 CYS 49 HA 0.06 0.18 0.75 -0.75 4.58 4.82 1uawA5 CYS 49 HB2 0.05 0.06 0.19 -0.04 2.97 3.23 1uawA5 CYS 49 HB3 0.04 -0.05 -0.17 -0.04 2.97 2.75 1uawA5 LEU 50 H 0.13 0.44 0.35 -0.55 8.37 8.75 1uawA5 LEU 50 HA 0.05 0.11 0.76 -0.75 4.35 4.52 1uawA5 LEU 50 HB2 0.06 0.07 0.02 -0.04 1.64 1.76 1uawA5 LEU 50 HB3 0.12 -0.05 -0.30 -0.04 1.64 1.37 1uawA5 LEU 50 HG 0.55 -0.11 -0.15 -0.04 1.64 1.89 1uawA5 LEU 50 HD13 0.16 0.01 -0.28 -0.04 0.93 0.77 1uawA5 LEU 50 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.65 1uawA5 VAL 51 H 0.01 0.20 0.16 -0.55 8.24 8.06 1uawA5 VAL 51 HA -0.10 0.29 1.11 -0.75 4.13 4.68 1uawA5 VAL 51 HB -0.05 -0.07 -0.04 -0.04 2.12 1.92 1uawA5 VAL 51 HG13 -0.11 0.05 -0.15 -0.04 0.97 0.72 1uawA5 VAL 51 HG23 -0.01 0.00 -0.37 -0.04 0.95 0.53 1uawA5 MET 52 H -0.48 0.58 0.25 -0.55 8.47 8.28 1uawA5 MET 52 HA -0.16 0.12 0.72 -0.75 4.52 4.44 1uawA5 MET 52 HB2 -0.15 0.07 -0.05 -0.04 2.15 1.99 1uawA5 MET 52 HB3 -0.74 -0.02 -0.18 -0.04 2.03 1.05 1uawA5 MET 52 HG2 -0.67 -0.10 -0.20 -0.04 2.63 1.62 1uawA5 MET 52 HG3 -0.15 -0.02 -0.32 -0.04 2.56 2.03 1uawA5 MET 52 HE3 0.26 -0.01 -0.05 -0.04 2.10 2.26 1uawA5 ARG 53 H -0.08 0.10 0.03 -0.55 8.46 7.95 1uawA5 ARG 53 HA -0.04 0.19 0.94 -0.75 4.34 4.68 1uawA5 ARG 53 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.90 1uawA5 ARG 53 HB3 0.08 0.09 0.02 -0.04 1.80 1.95 1uawA5 ARG 53 HG2 0.12 0.08 0.04 -0.04 1.67 1.87 1uawA5 ARG 53 HG3 -0.03 0.00 -0.30 -0.04 1.67 1.31 1uawA5 ARG 53 HD2 -0.07 0.21 -0.09 -0.04 3.22 3.23 1uawA5 ARG 53 HD3 -0.05 -0.14 -0.13 -0.04 3.22 2.86 1uawA5 ASP 54 H 0.02 0.13 -0.03 -0.55 8.40 7.97 1uawA5 ASP 54 HA 0.04 0.13 0.65 -0.75 4.63 4.69 1uawA5 ASP 54 HB2 0.05 0.09 -0.28 -0.04 2.71 2.53 1uawA5 ASP 54 HB3 0.05 0.01 0.05 -0.04 2.70 2.77 1uawA5 PRO 55 HA 0.01 0.09 0.37 -0.51 4.44 4.41 1uawA5 PRO 55 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 1uawA5 PRO 55 HB3 0.02 0.06 0.07 -0.04 2.02 2.14 1uawA5 PRO 55 HG2 0.06 -0.00 0.02 -0.04 2.03 2.07 1uawA5 PRO 55 HG3 0.04 0.06 -0.01 -0.04 2.03 2.08 1uawA5 PRO 55 HD2 0.05 0.16 -0.07 -0.04 3.68 3.78 1uawA5 PRO 55 HD3 0.00 -0.01 -0.29 -0.04 3.65 3.31 1uawA5 LEU 56 H 0.03 -0.05 -0.19 -0.55 8.37 7.62 1uawA5 LEU 56 HA 0.02 0.30 0.93 -0.75 4.35 4.84 1uawA5 LEU 56 HB2 0.02 -0.27 0.15 -0.04 1.64 1.50 1uawA5 LEU 56 HB3 0.02 0.08 0.04 -0.04 1.64 1.74 1uawA5 LEU 56 HG 0.03 -0.14 -0.16 -0.04 1.64 1.33 1uawA5 LEU 56 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1uawA5 LEU 56 HD23 0.02 0.04 -0.24 -0.04 0.89 0.66 1uawA5 THR 57 H 0.03 -0.09 0.07 -0.55 8.28 7.74 1uawA5 THR 57 HA 0.02 0.14 0.36 -0.75 4.39 4.16 1uawA5 THR 57 HB 0.01 0.33 0.19 -0.04 4.32 4.81 1uawA5 THR 57 HG23 0.01 -0.05 -0.21 -0.04 1.22 0.94 1uawA5 LYS 58 H 0.02 0.10 0.12 -0.55 8.42 8.10 1uawA5 LYS 58 HA 0.02 0.19 0.52 -0.75 4.32 4.30 1uawA5 LYS 58 HB2 0.02 0.06 0.17 -0.04 1.87 2.07 1uawA5 LYS 58 HB3 0.02 -0.02 0.12 -0.04 1.79 1.87 1uawA5 LYS 58 HG2 0.03 -0.18 -0.07 -0.04 1.46 1.20 1uawA5 LYS 58 HG3 0.02 0.04 -0.12 -0.04 1.46 1.36 1uawA5 LYS 58 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1uawA5 LYS 58 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1uawA5 LYS 58 HE2 0.02 -0.12 0.00 -0.04 2.99 2.85 1uawA5 LYS 58 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1uawA5 ARG 59 H 0.04 -0.30 -0.67 -0.55 8.46 6.98 1uawA5 ARG 59 HA 0.07 0.04 0.28 -0.75 4.34 3.98 1uawA5 ARG 59 HB2 0.13 -0.13 0.10 -0.04 1.90 1.96 1uawA5 ARG 59 HB3 0.07 -0.14 0.05 -0.04 1.80 1.74 1uawA5 ARG 59 HG2 0.05 -0.19 -0.09 -0.04 1.67 1.40 1uawA5 ARG 59 HG3 0.05 0.10 -0.27 -0.04 1.67 1.51 1uawA5 ARG 59 HD2 0.09 0.40 -0.95 -0.04 3.22 2.71 1uawA5 ARG 59 HD3 0.12 -0.19 -0.22 -0.04 3.22 2.89 1uawA5 SER 60 H 0.19 -0.03 0.04 -0.55 8.46 8.11 1uawA5 SER 60 HA 0.09 0.19 0.48 -0.75 4.49 4.50 1uawA5 SER 60 HB2 0.44 -0.08 0.19 -0.04 3.95 4.46 1uawA5 SER 60 HB3 0.21 -0.02 0.18 -0.04 3.93 4.26 1uawA5 ARG 61 H 0.23 -0.06 0.13 -0.55 8.46 8.20 1uawA5 ARG 61 HA 0.06 0.21 0.64 -0.75 4.34 4.51 1uawA5 ARG 61 HB2 0.04 0.02 0.15 -0.04 1.90 2.06 1uawA5 ARG 61 HB3 0.05 0.11 -0.20 -0.04 1.80 1.72 1uawA5 ARG 61 HG2 0.09 -0.11 -0.08 -0.04 1.67 1.53 1uawA5 ARG 61 HG3 0.10 0.07 -0.20 -0.04 1.67 1.60 1uawA5 ARG 61 HD2 0.02 0.04 -0.02 -0.04 3.22 3.22 1uawA5 ARG 61 HD3 0.03 0.02 -0.05 -0.04 3.22 3.17 1uawA5 GLY 62 H 0.20 -0.16 0.10 -0.55 8.43 8.03 1uawA5 GLY 62 HA2 -0.07 0.25 0.64 -0.51 4.01 4.32 1uawA5 GLY 62 HA3 0.07 0.25 0.96 -0.51 4.01 4.78 1uawA5 PHE 63 H -0.60 0.35 0.32 -0.55 8.34 7.86 1uawA5 PHE 63 HA -0.04 -0.15 0.83 -0.75 4.62 4.50 1uawA5 PHE 63 HB2 0.15 0.35 0.40 -0.04 3.15 4.00 1uawA5 PHE 63 HB3 0.07 -0.14 -0.02 -0.04 3.06 2.93 1uawA5 PHE 63 HD2 -0.08 -0.01 -0.08 -0.04 7.28 7.06 1uawA5 PHE 63 HE2 0.23 -0.03 -0.10 -0.04 7.38 7.44 1uawA5 PHE 63 HZ 0.10 0.00 -0.08 -0.04 7.32 7.30 1uawA5 GLY 64 H 0.22 0.63 0.36 -0.55 8.43 9.10 1uawA5 GLY 64 HA2 0.04 0.27 0.93 -0.51 4.01 4.74 1uawA5 GLY 64 HA3 -0.01 -0.07 0.38 -0.51 4.01 3.80 1uawA5 PHE 65 H 0.13 0.26 0.39 -0.55 8.34 8.57 1uawA5 PHE 65 HA 0.08 0.15 0.89 -0.75 4.62 4.99 1uawA5 PHE 65 HB2 0.03 -0.07 0.06 -0.04 3.15 3.13 1uawA5 PHE 65 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.02 1uawA5 PHE 65 HD2 0.07 0.07 -0.06 -0.04 7.28 7.33 1uawA5 PHE 65 HE2 -0.61 -0.01 -0.04 -0.04 7.38 6.68 1uawA5 PHE 65 HZ -1.54 -0.02 -0.02 -0.04 7.32 5.71 1uawA5 VAL 66 H 0.04 0.88 0.07 -0.55 8.24 8.68 1uawA5 VAL 66 HA -0.02 0.26 1.01 -0.75 4.13 4.62 1uawA5 VAL 66 HB -0.71 -0.04 0.07 -0.04 2.12 1.40 1uawA5 VAL 66 HG13 -0.16 0.00 -0.07 -0.04 0.97 0.70 1uawA5 VAL 66 HG23 -0.17 0.04 -0.45 -0.04 0.95 0.33 1uawA5 THR 67 H 0.04 0.51 0.17 -0.55 8.28 8.45 1uawA5 THR 67 HA 0.13 0.02 0.73 -0.75 4.39 4.51 1uawA5 THR 67 HB 0.07 -0.08 0.23 -0.04 4.32 4.50 1uawA5 THR 67 HG23 0.08 0.08 0.16 -0.04 1.22 1.50 1uawA5 PHE 68 H 0.24 0.40 -0.31 -0.55 8.34 8.12 1uawA5 PHE 68 HA 0.05 0.02 0.74 -0.75 4.62 4.68 1uawA5 PHE 68 HB2 0.08 0.08 -0.12 -0.04 3.15 3.15 1uawA5 PHE 68 HB3 0.06 -0.13 -0.02 -0.04 3.06 2.94 1uawA5 PHE 68 HD2 0.13 -0.09 -0.16 -0.04 7.28 7.12 1uawA5 PHE 68 HE2 0.24 -0.04 -0.05 -0.04 7.38 7.49 1uawA5 PHE 68 HZ 0.07 -0.03 -0.15 -0.04 7.32 7.18 1uawA5 MET 69 H -0.31 0.06 0.14 -0.55 8.47 7.81 1uawA5 MET 69 HA -0.09 0.18 0.55 -0.75 4.52 4.41 1uawA5 MET 69 HB2 -0.14 0.15 0.14 -0.04 2.15 2.25 1uawA5 MET 69 HB3 -0.37 -0.11 0.05 -0.04 2.03 1.56 1uawA5 MET 69 HG2 -0.08 0.06 0.08 -0.04 2.63 2.65 1uawA5 MET 69 HG3 -0.12 -0.48 0.21 -0.04 2.56 2.13 1uawA5 MET 69 HE3 -0.02 0.01 0.06 -0.04 2.10 2.10 1uawA5 ASP 70 H -0.11 0.07 0.21 -0.55 8.40 8.02 1uawA5 ASP 70 HA -0.09 0.18 0.81 -0.75 4.63 4.77 1uawA5 ASP 70 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 1uawA5 ASP 70 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1uawA5 GLN 71 H -0.09 -0.08 0.13 -0.55 8.47 7.88 1uawA5 GLN 71 HA -0.03 0.25 0.61 -0.75 4.36 4.44 1uawA5 GLN 71 HB2 -0.04 -0.08 0.27 -0.04 2.15 2.26 1uawA5 GLN 71 HB3 -0.02 0.10 0.17 -0.04 2.02 2.23 1uawA5 GLN 71 HG2 -0.02 0.10 0.02 -0.04 2.40 2.46 1uawA5 GLN 71 HG3 -0.02 -0.05 0.06 -0.04 2.39 2.34 1uawA5 GLN 71 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1uawA5 GLN 71 HE22 -0.01 0.04 0.02 -0.04 7.69 7.71 1uawA5 ALA 72 H -0.04 0.15 0.14 -0.55 8.40 8.11 1uawA5 ALA 72 HA -0.02 0.15 0.46 -0.75 4.34 4.17 1uawA5 ALA 72 HB3 -0.01 0.04 0.10 -0.04 1.41 1.51 1uawA5 GLY 73 H -0.10 -0.08 -0.38 -0.55 8.43 7.32 1uawA5 GLY 73 HA2 0.07 0.17 0.29 -0.51 4.01 4.03 1uawA5 GLY 73 HA3 -0.30 0.03 0.09 -0.51 4.01 3.31 1uawA5 VAL 74 H -0.07 0.08 -0.51 -0.55 8.24 7.18 1uawA5 VAL 74 HA 0.17 -0.01 0.24 -0.75 4.13 3.79 1uawA5 VAL 74 HB 0.01 0.19 -0.01 -0.04 2.12 2.26 1uawA5 VAL 74 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 1uawA5 VAL 74 HG23 0.05 -0.06 0.07 -0.04 0.95 0.97 1uawA5 ASP 75 H 0.00 0.14 -0.70 -0.55 8.40 7.30 1uawA5 ASP 75 HA -0.01 0.04 0.40 -0.75 4.63 4.31 1uawA5 ASP 75 HB2 -0.02 0.22 0.24 -0.04 2.71 3.11 1uawA5 ASP 75 HB3 -0.02 -0.00 0.06 -0.04 2.70 2.69 1uawA5 LYS 76 H -0.05 0.38 0.11 -0.55 8.42 8.30 1uawA5 LYS 76 HA -0.19 -0.01 0.35 -0.75 4.32 3.71 1uawA5 LYS 76 HB2 -0.07 0.09 0.18 -0.04 1.87 2.03 1uawA5 LYS 76 HB3 -0.69 -0.02 -0.03 -0.04 1.79 1.01 1uawA5 LYS 76 HG2 0.01 0.07 0.08 -0.04 1.46 1.58 1uawA5 LYS 76 HG3 -0.15 -0.02 0.08 -0.04 1.46 1.32 1uawA5 LYS 76 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 1uawA5 LYS 76 HD3 -0.07 -0.09 0.05 -0.04 1.68 1.52 1uawA5 LYS 76 HE2 -0.02 -0.02 0.12 -0.04 2.99 3.03 1uawA5 LYS 76 HE3 0.01 0.07 0.05 -0.04 2.99 3.09 1uawA5 VAL 77 H -0.04 0.67 -0.40 -0.55 8.24 7.92 1uawA5 VAL 77 HA 0.00 -0.04 0.28 -0.75 4.13 3.62 1uawA5 VAL 77 HB 0.24 0.14 0.03 -0.04 2.12 2.48 1uawA5 VAL 77 HG13 0.47 -0.03 -0.19 -0.04 0.97 1.18 1uawA5 VAL 77 HG23 0.84 -0.08 -0.19 -0.04 0.95 1.48 1uawA5 LEU 78 H 0.05 0.61 -0.06 -0.55 8.37 8.43 1uawA5 LEU 78 HA 0.06 0.00 0.38 -0.75 4.35 4.03 1uawA5 LEU 78 HB2 0.02 0.27 0.37 -0.04 1.64 2.25 1uawA5 LEU 78 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 1uawA5 LEU 78 HG 0.01 -0.06 0.05 -0.04 1.64 1.60 1uawA5 LEU 78 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1uawA5 LEU 78 HD23 0.04 0.01 0.09 -0.04 0.89 0.99 1uawA5 ALA 79 H -0.07 0.42 -0.35 -0.55 8.40 7.85 1uawA5 ALA 79 HA -0.04 -0.06 0.37 -0.75 4.34 3.85 1uawA5 ALA 79 HB3 -0.13 0.01 0.12 -0.04 1.41 1.37 1uawA5 GLN 80 H -0.01 1.02 -0.50 -0.55 8.47 8.43 1uawA5 GLN 80 HA 0.01 0.04 0.83 -0.75 4.36 4.48 1uawA5 GLN 80 HB2 0.17 0.15 0.14 -0.04 2.15 2.57 1uawA5 GLN 80 HB3 0.06 -0.15 0.20 -0.04 2.02 2.09 1uawA5 GLN 80 HG2 -0.16 0.01 -0.16 -0.04 2.40 2.05 1uawA5 GLN 80 HG3 -0.13 -0.03 0.01 -0.04 2.39 2.20 1uawA5 GLN 80 HE21 -0.15 0.00 -0.04 -0.04 6.97 6.74 1uawA5 GLN 80 HE22 -0.14 -0.02 -0.02 -0.04 7.69 7.48 1uawA5 SER 81 H 0.05 0.97 -0.09 -0.55 8.46 8.84 1uawA5 SER 81 HA 0.10 0.03 0.38 -0.75 4.49 4.25 1uawA5 SER 81 HB2 0.04 0.00 0.24 -0.04 3.95 4.19 1uawA5 SER 81 HB3 0.03 -0.04 0.10 -0.04 3.93 3.98 1uawA5 ARG 82 H 0.06 -0.01 -0.73 -0.55 8.46 7.23 1uawA5 ARG 82 HA 0.06 0.25 0.73 -0.75 4.34 4.62 1uawA5 ARG 82 HB2 0.04 -0.03 0.09 -0.04 1.90 1.96 1uawA5 ARG 82 HB3 0.03 0.00 0.01 -0.04 1.80 1.80 1uawA5 ARG 82 HG2 0.02 0.12 0.07 -0.04 1.67 1.85 1uawA5 ARG 82 HG3 0.05 -0.04 -0.03 -0.04 1.67 1.61 1uawA5 ARG 82 HD2 0.03 -0.08 -0.01 -0.04 3.22 3.11 1uawA5 ARG 82 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1uawA5 HIS 83 H 0.14 0.29 -0.16 -0.55 8.41 8.14 1uawA5 HIS 83 HA 0.15 -0.04 0.28 -0.75 4.63 4.27 1uawA5 HIS 83 HB2 0.04 0.23 -0.54 -0.04 3.26 2.96 1uawA5 HIS 83 HB3 0.01 -0.19 0.02 -0.04 3.20 3.00 1uawA5 HIS 83 HD2 0.16 0.15 -0.03 -0.04 6.97 7.20 1uawA5 HIS 83 HE1 -1.13 -0.07 -0.01 -0.04 7.75 6.49 1uawA5 GLU 84 H 0.07 -0.08 -0.72 -0.55 8.60 7.32 1uawA5 GLU 84 HA 0.08 0.31 0.52 -0.75 4.29 4.44 1uawA5 GLU 84 HB2 0.04 0.06 0.05 -0.04 2.09 2.20 1uawA5 GLU 84 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 1uawA5 GLU 84 HG2 0.05 -0.13 -0.24 -0.04 2.34 1.98 1uawA5 GLU 84 HG3 0.04 0.04 -0.13 -0.04 2.34 2.26 1uawA5 LEU 85 H 0.09 0.18 0.16 -0.55 8.37 8.25 1uawA5 LEU 85 HA 0.04 0.21 0.78 -0.75 4.35 4.63 1uawA5 LEU 85 HB2 0.09 -0.13 0.17 -0.04 1.64 1.73 1uawA5 LEU 85 HB3 0.08 0.06 0.03 -0.04 1.64 1.76 1uawA5 LEU 85 HG 0.12 0.08 -0.88 -0.04 1.64 0.92 1uawA5 LEU 85 HD13 0.17 -0.05 0.23 -0.04 0.93 1.24 1uawA5 LEU 85 HD23 0.19 -0.02 -0.05 -0.04 0.89 0.97 1uawA5 ASP 86 H 0.09 0.20 0.18 -0.55 8.40 8.32 1uawA5 ASP 86 HA 0.06 0.21 0.64 -0.75 4.63 4.79 1uawA5 ASP 86 HB2 0.08 0.00 0.15 -0.04 2.71 2.90 1uawA5 ASP 86 HB3 0.12 -0.04 0.25 -0.04 2.70 2.99 1uawA5 SER 87 H 0.06 0.48 -0.63 -0.55 8.46 7.81 1uawA5 SER 87 HA 0.04 0.04 0.25 -0.75 4.49 4.07 1uawA5 SER 87 HB2 0.06 -0.06 -0.70 -0.04 3.95 3.21 1uawA5 SER 87 HB3 0.05 0.05 0.20 -0.04 3.93 4.19 1uawA5 LYS 88 H 0.08 -0.18 -0.67 -0.55 8.42 7.10 1uawA5 LYS 88 HA 0.06 0.21 0.82 -0.75 4.32 4.66 1uawA5 LYS 88 HB2 0.11 -0.05 0.15 -0.04 1.87 2.04 1uawA5 LYS 88 HB3 0.10 0.14 0.02 -0.04 1.79 2.01 1uawA5 LYS 88 HG2 0.12 -0.27 -0.21 -0.04 1.46 1.06 1uawA5 LYS 88 HG3 0.17 -0.16 0.08 -0.04 1.46 1.51 1uawA5 LYS 88 HD2 0.09 -0.05 -0.73 -0.04 1.69 0.97 1uawA5 LYS 88 HD3 0.20 0.02 0.03 -0.04 1.68 1.89 1uawA5 LYS 88 HE2 0.23 -0.19 0.03 -0.04 2.99 3.01 1uawA5 LYS 88 HE3 0.08 0.09 -0.02 -0.04 2.99 3.10 1uawA5 THR 89 H 0.04 0.18 0.03 -0.55 8.28 7.98 1uawA5 THR 89 HA 0.09 0.27 0.48 -0.75 4.39 4.47 1uawA5 THR 89 HB 0.04 -0.13 0.02 -0.04 4.32 4.21 1uawA5 THR 89 HG23 0.02 -0.02 0.10 -0.04 1.22 1.27 1uawA5 ILE 90 H 0.10 0.24 -0.31 -0.55 8.25 7.73 1uawA5 ILE 90 HA -0.06 0.20 0.22 -0.75 4.18 3.78 1uawA5 ILE 90 HB -0.57 -0.03 -0.13 -0.04 1.89 1.12 1uawA5 ILE 90 HG12 0.20 0.32 0.12 -0.04 1.49 2.08 1uawA5 ILE 90 HG13 -0.36 -0.24 0.03 -0.04 1.21 0.59 1uawA5 ILE 90 HG23 -0.31 -0.12 -0.50 -0.04 0.93 -0.04 1uawA5 ILE 90 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.75 1uawA5 ASP 91 H -0.16 0.09 0.09 -0.55 8.40 7.87 1uawA5 ASP 91 HA 0.00 0.46 0.78 -0.75 4.63 5.12 1uawA5 ASP 91 HB2 -0.07 0.08 -0.18 -0.04 2.71 2.50 1uawA5 ASP 91 HB3 -0.16 -0.18 0.24 -0.04 2.70 2.56 1uawA5 PRO 92 HA -0.05 -0.11 0.34 -0.51 4.44 4.10 1uawA5 PRO 92 HB2 0.25 0.00 -0.12 -0.04 2.28 2.36 1uawA5 PRO 92 HB3 0.58 -0.07 -0.06 -0.04 2.02 2.43 1uawA5 PRO 92 HG2 0.23 -0.03 -0.57 -0.04 2.03 1.62 1uawA5 PRO 92 HG3 0.60 0.01 -0.11 -0.04 2.03 2.49 1uawA5 PRO 92 HD2 0.13 0.36 -0.07 -0.04 3.68 4.06 1uawA5 PRO 92 HD3 0.18 -0.03 -0.27 -0.04 3.65 3.48 1uawA5 LYS 93 H -0.21 0.55 0.38 -0.55 8.42 8.59 1uawA5 LYS 93 HA -0.02 0.09 0.93 -0.75 4.32 4.56 1uawA5 LYS 93 HB2 -0.07 0.00 0.07 -0.04 1.87 1.83 1uawA5 LYS 93 HB3 -0.12 0.05 -0.07 -0.04 1.79 1.61 1uawA5 LYS 93 HG2 -0.44 -0.07 0.09 -0.04 1.46 1.00 1uawA5 LYS 93 HG3 -0.50 0.23 0.42 -0.04 1.46 1.57 1uawA5 LYS 93 HD2 -0.59 -0.08 0.19 -0.04 1.69 1.16 1uawA5 LYS 93 HD3 -0.01 0.09 0.03 -0.04 1.68 1.74 1uawA5 LYS 93 HE2 -0.75 -0.07 -0.01 -0.04 2.99 2.12 1uawA5 LYS 93 HE3 0.31 -0.03 0.01 -0.04 2.99 3.23 1uawA5 VAL 94 H 0.04 0.14 0.10 -0.55 8.24 7.98 1uawA5 VAL 94 HA 0.11 0.00 0.84 -0.75 4.13 4.33 1uawA5 VAL 94 HB 0.11 0.05 0.05 -0.04 2.12 2.29 1uawA5 VAL 94 HG13 0.21 0.02 -0.04 -0.04 0.97 1.11 1uawA5 VAL 94 HG23 0.17 -0.01 -0.07 -0.04 0.95 0.99 1uawA5 ALA 95 H 0.15 0.03 -0.01 -0.55 8.40 8.03 1uawA5 ALA 95 HA 0.17 -0.00 0.29 -0.75 4.34 4.04 1uawA5 ALA 95 HB3 -0.13 -0.01 -0.15 -0.04 1.41 1.09 1uawA5 PHE 96 H -0.84 0.15 0.06 -0.55 8.34 7.16 1uawA5 PHE 96 HA 0.06 0.29 0.62 -0.75 4.62 4.84 1uawA5 PHE 96 HB2 0.04 0.01 0.04 -0.04 3.15 3.20 1uawA5 PHE 96 HB3 0.06 0.08 -0.18 -0.04 3.06 2.97 1uawA5 PHE 96 HD2 0.03 -0.00 -0.08 -0.04 7.28 7.19 1uawA5 PHE 96 HE2 0.02 0.01 0.01 -0.04 7.38 7.38 1uawA5 PHE 96 HZ 0.02 0.01 0.01 -0.04 7.32 7.31