============================================================================= 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 -0.720 -0.087 -0.921 -99.200 -91.000 TRP 10 1.040 5.587 -12.842 -8.384 -99.200 -91.000 TRP6 10 1.020 7.835 -13.322 -9.059 -99.200 -91.000 TYR 20 0.840 -1.459 -1.291 -13.907 -99.200 -91.000 PHE 21 1.000 -2.052 2.242 -10.808 -99.200 -91.000 PHE 24 1.000 -3.937 4.509 -15.441 -99.200 -91.000 PHE 44 1.000 3.032 -3.367 0.678 -99.200 -91.000 PHE 46 1.000 2.079 3.017 0.115 -99.200 -91.000 PHE 49 1.000 -2.917 8.997 -10.021 -99.200 -91.000 HIS 64 0.900 -2.720 -3.040 -10.973 -99.200 -91.000 PHE 77 1.000 -9.892 12.954 -6.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uawA13 CYS 20 HA 0.00 -0.06 0.18 -0.75 4.58 3.95 1uawA13 CYS 20 HB2 0.03 0.02 0.17 -0.04 2.97 3.15 1uawA13 CYS 20 HB3 0.04 -0.03 0.09 -0.04 2.97 3.03 1uawA13 LYS 21 H -0.00 0.23 0.23 -0.55 8.42 8.32 1uawA13 LYS 21 HA -0.10 0.01 0.49 -0.75 4.32 3.97 1uawA13 LYS 21 HB2 -0.07 -0.01 0.24 -0.04 1.87 1.99 1uawA13 LYS 21 HB3 -0.04 0.31 -0.06 -0.04 1.79 1.96 1uawA13 LYS 21 HG2 0.01 -0.11 -0.26 -0.04 1.46 1.05 1uawA13 LYS 21 HG3 0.09 0.07 -0.25 -0.04 1.46 1.32 1uawA13 LYS 21 HD2 -0.04 0.04 -0.14 -0.04 1.69 1.51 1uawA13 LYS 21 HD3 -0.06 -0.04 -0.14 -0.04 1.68 1.41 1uawA13 LYS 21 HE2 0.27 0.06 -0.07 -0.04 2.99 3.20 1uawA13 LYS 21 HE3 0.04 -0.02 -0.16 -0.04 2.99 2.81 1uawA13 MET 22 H -0.18 0.52 0.46 -0.55 8.47 8.72 1uawA13 MET 22 HA -0.03 0.18 1.08 -0.75 4.52 5.00 1uawA13 MET 22 HB2 -0.15 0.01 0.01 -0.04 2.15 1.98 1uawA13 MET 22 HB3 -0.19 -0.09 -0.02 -0.04 2.03 1.68 1uawA13 MET 22 HG2 -0.63 -0.04 0.01 -0.04 2.63 1.92 1uawA13 MET 22 HG3 -0.39 -0.01 -0.16 -0.04 2.56 1.96 1uawA13 MET 22 HE3 -0.92 0.00 -0.28 -0.04 2.10 0.86 1uawA13 PHE 23 H -0.00 0.51 0.23 -0.55 8.34 8.53 1uawA13 PHE 23 HA -0.32 -0.08 0.95 -0.75 4.62 4.42 1uawA13 PHE 23 HB2 -0.52 0.02 -0.02 -0.04 3.15 2.58 1uawA13 PHE 23 HB3 -0.26 0.08 0.06 -0.04 3.06 2.90 1uawA13 PHE 23 HD2 -2.33 -0.08 -0.21 -0.04 7.28 4.62 1uawA13 PHE 23 HE2 -0.52 -0.13 -0.20 -0.04 7.38 6.49 1uawA13 PHE 23 HZ -0.68 -0.17 0.08 -0.04 7.32 6.51 1uawA13 ILE 24 H -1.56 0.69 0.24 -0.55 8.25 7.06 1uawA13 ILE 24 HA -0.34 0.14 0.81 -0.75 4.18 4.03 1uawA13 ILE 24 HB -0.54 -0.08 -0.03 -0.04 1.89 1.21 1uawA13 ILE 24 HG12 -0.53 -0.09 -0.41 -0.04 1.49 0.41 1uawA13 ILE 24 HG13 -0.29 0.01 -0.24 -0.04 1.21 0.64 1uawA13 ILE 24 HG23 -0.38 -0.00 -0.15 -0.04 0.93 0.35 1uawA13 ILE 24 HD13 -0.61 0.04 -0.37 -0.04 0.88 -0.10 1uawA13 GLY 25 H -0.12 0.29 -0.06 -0.55 8.43 7.99 1uawA13 GLY 25 HA2 0.15 0.09 1.00 -0.51 4.01 4.74 1uawA13 GLY 25 HA3 0.17 0.14 0.31 -0.51 4.01 4.12 1uawA13 GLY 26 H 0.17 0.14 0.16 -0.55 8.43 8.35 1uawA13 GLY 26 HA2 0.09 0.21 0.34 -0.51 4.01 4.14 1uawA13 GLY 26 HA3 0.05 0.05 0.38 -0.51 4.01 3.98 1uawA13 LEU 27 H -0.02 0.10 -0.13 -0.55 8.37 7.76 1uawA13 LEU 27 HA -0.17 0.03 0.37 -0.75 4.35 3.82 1uawA13 LEU 27 HB2 -0.27 -0.05 -0.10 -0.04 1.64 1.17 1uawA13 LEU 27 HB3 -0.21 -0.09 -0.21 -0.04 1.64 1.10 1uawA13 LEU 27 HG -0.12 0.14 -0.50 -0.04 1.64 1.12 1uawA13 LEU 27 HD13 -0.16 0.03 -0.38 -0.04 0.93 0.39 1uawA13 LEU 27 HD23 -0.08 0.13 -0.44 -0.04 0.89 0.45 1uawA13 SER 28 H -0.09 0.04 0.07 -0.55 8.46 7.93 1uawA13 SER 28 HA -0.01 0.05 0.35 -0.75 4.49 4.13 1uawA13 SER 28 HB2 -0.12 0.02 0.15 -0.04 3.95 3.97 1uawA13 SER 28 HB3 -0.27 -0.15 0.03 -0.04 3.93 3.50 1uawA13 TRP 29 H 0.17 0.14 0.18 -0.55 7.97 7.91 1uawA13 TRP 29 HA -0.05 0.15 0.42 -0.75 4.62 4.39 1uawA13 TRP 29 HB2 -0.03 0.02 0.06 -0.04 3.23 3.25 1uawA13 TRP 29 HB3 -0.02 0.09 0.14 -0.04 3.23 3.40 1uawA13 TRP 29 HD1 -0.01 0.05 0.10 -0.04 7.22 7.32 1uawA13 TRP 29 HE1 -0.00 0.06 0.04 -0.04 10.20 10.26 1uawA13 TRP 29 HE3 -0.02 0.03 -0.32 -0.04 7.59 7.24 1uawA13 TRP 29 HZ2 -0.00 0.01 0.00 -0.04 7.44 7.41 1uawA13 TRP 29 HZ3 -0.01 0.01 -0.05 -0.04 7.13 7.04 1uawA13 TRP 29 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.13 1uawA13 GLN 30 H -1.49 -0.04 -0.17 -0.55 8.47 6.22 1uawA13 GLN 30 HA -0.65 0.18 0.61 -0.75 4.36 3.74 1uawA13 GLN 30 HB2 -0.96 0.03 0.07 -0.04 2.15 1.25 1uawA13 GLN 30 HB3 -3.14 -0.02 0.05 -0.04 2.02 -1.12 1uawA13 GLN 30 HG2 -0.82 -0.15 -0.01 -0.04 2.40 1.39 1uawA13 GLN 30 HG3 -0.49 0.05 -0.47 -0.04 2.39 1.44 1uawA13 GLN 30 HE21 -0.74 0.02 0.01 -0.04 6.97 6.21 1uawA13 GLN 30 HE22 -0.15 0.02 -0.01 -0.04 7.69 7.51 1uawA13 THR 31 H -0.37 -0.04 -0.54 -0.55 8.28 6.78 1uawA13 THR 31 HA -0.17 -0.02 0.21 -0.75 4.39 3.67 1uawA13 THR 31 HB -0.17 -0.13 0.03 -0.04 4.32 4.01 1uawA13 THR 31 HG23 -0.11 0.07 -0.28 -0.04 1.22 0.85 1uawA13 THR 32 H -0.07 0.10 0.06 -0.55 8.28 7.82 1uawA13 THR 32 HA -0.06 0.25 0.48 -0.75 4.39 4.31 1uawA13 THR 32 HB -0.06 0.31 -0.31 -0.04 4.32 4.22 1uawA13 THR 32 HG23 -0.03 -0.02 -0.17 -0.04 1.22 0.97 1uawA13 GLN 33 H -0.02 0.21 0.11 -0.55 8.47 8.22 1uawA13 GLN 33 HA -0.01 0.18 0.50 -0.75 4.36 4.28 1uawA13 GLN 33 HB2 -0.00 -0.12 0.22 -0.04 2.15 2.20 1uawA13 GLN 33 HB3 0.00 0.12 0.01 -0.04 2.02 2.11 1uawA13 GLN 33 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.30 1uawA13 GLN 33 HG3 -0.01 0.05 0.12 -0.04 2.39 2.52 1uawA13 GLN 33 HE21 -0.01 0.10 0.11 -0.04 6.97 7.13 1uawA13 GLN 33 HE22 0.01 0.08 0.12 -0.04 7.69 7.85 1uawA13 GLU 34 H -0.00 0.21 0.10 -0.55 8.60 8.36 1uawA13 GLU 34 HA 0.01 0.10 0.35 -0.75 4.29 4.00 1uawA13 GLU 34 HB2 -0.00 -0.01 0.16 -0.04 2.09 2.20 1uawA13 GLU 34 HB3 -0.00 0.08 -0.05 -0.04 1.99 1.97 1uawA13 GLU 34 HG2 -0.00 0.07 -0.02 -0.04 2.34 2.35 1uawA13 GLU 34 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1uawA13 GLY 35 H -0.01 0.05 -0.49 -0.55 8.43 7.44 1uawA13 GLY 35 HA2 0.01 0.10 0.23 -0.51 4.01 3.84 1uawA13 GLY 35 HA3 -0.01 0.02 0.14 -0.51 4.01 3.66 1uawA13 LEU 36 H 0.03 0.44 -0.68 -0.55 8.37 7.61 1uawA13 LEU 36 HA 0.16 0.04 0.51 -0.75 4.35 4.30 1uawA13 LEU 36 HB2 0.04 -0.04 0.08 -0.04 1.64 1.67 1uawA13 LEU 36 HB3 0.02 0.26 0.32 -0.04 1.64 2.20 1uawA13 LEU 36 HG 0.07 0.02 -0.23 -0.04 1.64 1.46 1uawA13 LEU 36 HD13 0.27 -0.05 -0.12 -0.04 0.93 0.98 1uawA13 LEU 36 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.82 1uawA13 ARG 37 H 0.05 0.46 0.03 -0.55 8.46 8.45 1uawA13 ARG 37 HA 0.08 -0.05 0.38 -0.75 4.34 4.00 1uawA13 ARG 37 HB2 0.02 0.10 0.15 -0.04 1.90 2.13 1uawA13 ARG 37 HB3 0.03 0.04 0.06 -0.04 1.80 1.88 1uawA13 ARG 37 HG2 0.03 -0.03 -0.11 -0.04 1.67 1.53 1uawA13 ARG 37 HG3 0.03 0.11 -0.26 -0.04 1.67 1.51 1uawA13 ARG 37 HD2 0.01 -0.07 -0.16 -0.04 3.22 2.97 1uawA13 ARG 37 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1uawA13 GLU 38 H 0.04 0.54 -0.64 -0.55 8.60 7.99 1uawA13 GLU 38 HA -0.04 0.08 0.44 -0.75 4.29 4.02 1uawA13 GLU 38 HB2 0.01 0.16 -0.01 -0.04 2.09 2.21 1uawA13 GLU 38 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.91 1uawA13 GLU 38 HG2 0.00 -0.08 -0.19 -0.04 2.34 2.04 1uawA13 GLU 38 HG3 0.01 -0.15 -0.39 -0.04 2.34 1.77 1uawA13 TYR 39 H 0.13 0.21 -0.36 -0.55 8.29 7.73 1uawA13 TYR 39 HA -0.16 0.12 0.60 -0.75 4.56 4.37 1uawA13 TYR 39 HB2 -0.03 0.06 0.15 -0.04 3.06 3.20 1uawA13 TYR 39 HB3 0.04 -0.01 0.26 -0.04 2.98 3.23 1uawA13 TYR 39 HD2 -0.78 -0.01 -0.26 -0.04 7.15 6.06 1uawA13 TYR 39 HE2 -0.65 0.04 -0.03 -0.04 6.85 6.17 1uawA13 PHE 40 H 0.26 0.70 0.14 -0.55 8.34 8.88 1uawA13 PHE 40 HA -0.77 0.17 0.64 -0.75 4.62 3.90 1uawA13 PHE 40 HB2 0.09 0.04 0.05 -0.04 3.15 3.29 1uawA13 PHE 40 HB3 0.23 -0.00 -0.08 -0.04 3.06 3.16 1uawA13 PHE 40 HD2 0.49 -0.01 -0.07 -0.04 7.28 7.65 1uawA13 PHE 40 HE2 0.23 -0.01 -0.11 -0.04 7.38 7.45 1uawA13 PHE 40 HZ 0.36 0.06 -0.12 -0.04 7.32 7.58 1uawA13 GLY 41 H 0.02 0.18 -0.10 -0.55 8.43 7.98 1uawA13 GLY 41 HA2 -0.01 0.12 -0.05 -0.51 4.01 3.56 1uawA13 GLY 41 HA3 -0.02 0.24 0.36 -0.51 4.01 4.08 1uawA13 GLN 42 H -0.37 0.06 -1.09 -0.55 8.47 6.52 1uawA13 GLN 42 HA -0.13 0.02 0.27 -0.75 4.36 3.77 1uawA13 GLN 42 HB2 -0.21 0.28 0.07 -0.04 2.15 2.25 1uawA13 GLN 42 HB3 -0.49 0.10 -0.11 -0.04 2.02 1.48 1uawA13 GLN 42 HG2 0.01 -0.03 -0.30 -0.04 2.40 2.03 1uawA13 GLN 42 HG3 -0.07 -0.05 -0.05 -0.04 2.39 2.18 1uawA13 GLN 42 HE21 -0.08 -0.03 -0.00 -0.04 6.97 6.82 1uawA13 GLN 42 HE22 -0.05 -0.04 -0.03 -0.04 7.69 7.54 1uawA13 PHE 43 H -1.13 0.18 -0.35 -0.55 8.34 6.49 1uawA13 PHE 43 HA -0.05 0.18 0.78 -0.75 4.62 4.78 1uawA13 PHE 43 HB2 -0.06 -0.04 0.04 -0.04 3.15 3.05 1uawA13 PHE 43 HB3 -0.08 0.02 -0.09 -0.04 3.06 2.87 1uawA13 PHE 43 HD2 -0.12 -0.03 -0.34 -0.04 7.28 6.75 1uawA13 PHE 43 HE2 -0.04 -0.05 -0.05 -0.04 7.38 7.20 1uawA13 PHE 43 HZ -0.26 -0.07 -0.09 -0.04 7.32 6.85 1uawA13 GLY 44 H -0.48 0.58 -0.11 -0.55 8.43 7.87 1uawA13 GLY 44 HA2 -0.09 0.05 0.72 -0.51 4.01 4.18 1uawA13 GLY 44 HA3 -0.08 -0.09 0.20 -0.51 4.01 3.54 1uawA13 GLU 45 H 0.00 0.16 -0.14 -0.55 8.60 8.07 1uawA13 GLU 45 HA 0.03 0.09 0.37 -0.75 4.29 4.03 1uawA13 GLU 45 HB2 0.05 0.06 0.01 -0.04 2.09 2.17 1uawA13 GLU 45 HB3 0.02 0.08 0.08 -0.04 1.99 2.13 1uawA13 GLU 45 HG2 0.08 -0.25 -0.02 -0.04 2.34 2.11 1uawA13 GLU 45 HG3 0.06 0.07 0.00 -0.04 2.34 2.44 1uawA13 VAL 46 H 0.10 0.07 0.25 -0.55 8.24 8.11 1uawA13 VAL 46 HA 0.17 0.01 0.46 -0.75 4.13 4.01 1uawA13 VAL 46 HB 0.15 0.04 -0.07 -0.04 2.12 2.19 1uawA13 VAL 46 HG13 0.07 -0.01 0.10 -0.04 0.97 1.09 1uawA13 VAL 46 HG23 -0.02 -0.04 -0.20 -0.04 0.95 0.65 1uawA13 LYS 47 H 0.03 0.65 0.33 -0.55 8.42 8.87 1uawA13 LYS 47 HA 0.03 0.16 0.87 -0.75 4.32 4.62 1uawA13 LYS 47 HB2 0.03 0.13 0.17 -0.04 1.87 2.16 1uawA13 LYS 47 HB3 0.02 -0.01 0.03 -0.04 1.79 1.78 1uawA13 LYS 47 HG2 0.03 0.04 -0.07 -0.04 1.46 1.42 1uawA13 LYS 47 HG3 0.05 0.00 -0.15 -0.04 1.46 1.33 1uawA13 LYS 47 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1uawA13 LYS 47 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1uawA13 LYS 47 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1uawA13 LYS 47 HE3 0.04 0.03 -0.05 -0.04 2.99 2.97 1uawA13 GLU 48 H -0.02 0.19 0.25 -0.55 8.60 8.47 1uawA13 GLU 48 HA -0.01 0.19 0.92 -0.75 4.29 4.63 1uawA13 GLU 48 HB2 -0.03 0.04 0.11 -0.04 2.09 2.18 1uawA13 GLU 48 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.86 1uawA13 GLU 48 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1uawA13 GLU 48 HG3 -0.01 0.11 0.03 -0.04 2.34 2.43 1uawA13 CYS 49 H 0.00 0.28 0.13 -0.55 8.50 8.36 1uawA13 CYS 49 HA 0.02 0.28 0.57 -0.75 4.58 4.70 1uawA13 CYS 49 HB2 0.01 -0.01 0.02 -0.04 2.97 2.95 1uawA13 CYS 49 HB3 -0.01 -0.02 -0.14 -0.04 2.97 2.76 1uawA13 LEU 50 H 0.11 0.34 0.31 -0.55 8.37 8.58 1uawA13 LEU 50 HA 0.05 0.13 0.78 -0.75 4.35 4.55 1uawA13 LEU 50 HB2 0.06 0.07 0.03 -0.04 1.64 1.76 1uawA13 LEU 50 HB3 0.07 -0.01 -0.37 -0.04 1.64 1.29 1uawA13 LEU 50 HG 0.56 -0.16 0.04 -0.04 1.64 2.03 1uawA13 LEU 50 HD13 0.24 0.02 -0.38 -0.04 0.93 0.77 1uawA13 LEU 50 HD23 -0.16 0.02 -0.11 -0.04 0.89 0.60 1uawA13 VAL 51 H 0.02 0.19 0.15 -0.55 8.24 8.05 1uawA13 VAL 51 HA -0.04 0.25 1.16 -0.75 4.13 4.75 1uawA13 VAL 51 HB -0.03 -0.08 0.04 -0.04 2.12 2.00 1uawA13 VAL 51 HG13 -0.09 0.05 -0.24 -0.04 0.97 0.65 1uawA13 VAL 51 HG23 -0.04 -0.06 -0.49 -0.04 0.95 0.32 1uawA13 MET 52 H -0.30 0.55 0.26 -0.55 8.47 8.44 1uawA13 MET 52 HA -0.11 0.17 0.87 -0.75 4.52 4.70 1uawA13 MET 52 HB2 -0.02 0.06 -0.10 -0.04 2.15 2.05 1uawA13 MET 52 HB3 -0.38 0.00 -0.06 -0.04 2.03 1.54 1uawA13 MET 52 HG2 -0.98 -0.09 -0.19 -0.04 2.63 1.32 1uawA13 MET 52 HG3 -0.23 -0.02 -0.26 -0.04 2.56 2.01 1uawA13 MET 52 HE3 0.42 0.01 -0.10 -0.04 2.10 2.40 1uawA13 ARG 53 H -0.11 0.09 0.02 -0.55 8.46 7.91 1uawA13 ARG 53 HA -0.15 0.08 0.75 -0.75 4.34 4.27 1uawA13 ARG 53 HB2 -0.03 -0.07 0.02 -0.04 1.90 1.78 1uawA13 ARG 53 HB3 0.01 0.08 -0.03 -0.04 1.80 1.81 1uawA13 ARG 53 HG2 0.04 0.12 -0.03 -0.04 1.67 1.77 1uawA13 ARG 53 HG3 -0.11 0.18 -0.03 -0.04 1.67 1.68 1uawA13 ARG 53 HD2 -0.06 0.06 -0.27 -0.04 3.22 2.90 1uawA13 ARG 53 HD3 -0.09 -0.24 -0.67 -0.04 3.22 2.18 1uawA13 ASP 54 H -0.03 0.13 0.03 -0.55 8.40 7.99 1uawA13 ASP 54 HA -0.00 0.18 0.81 -0.75 4.63 4.87 1uawA13 ASP 54 HB2 0.00 -0.07 0.02 -0.04 2.71 2.62 1uawA13 ASP 54 HB3 0.00 0.05 0.11 -0.04 2.70 2.82 1uawA13 PRO 55 HA 0.01 0.10 0.39 -0.51 4.44 4.43 1uawA13 PRO 55 HB2 0.03 -0.05 0.13 -0.04 2.28 2.36 1uawA13 PRO 55 HB3 0.04 0.08 0.07 -0.04 2.02 2.16 1uawA13 PRO 55 HG2 0.05 -0.05 0.05 -0.04 2.03 2.04 1uawA13 PRO 55 HG3 0.06 0.06 -0.02 -0.04 2.03 2.10 1uawA13 PRO 55 HD2 0.02 0.12 0.02 -0.04 3.68 3.80 1uawA13 PRO 55 HD3 -0.01 0.10 -0.44 -0.04 3.65 3.26 1uawA13 LEU 56 H 0.02 -0.09 0.08 -0.55 8.37 7.83 1uawA13 LEU 56 HA 0.01 0.29 0.92 -0.75 4.35 4.82 1uawA13 LEU 56 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 1uawA13 LEU 56 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.51 1uawA13 LEU 56 HG 0.02 -0.27 0.09 -0.04 1.64 1.44 1uawA13 LEU 56 HD13 0.01 0.01 -0.23 -0.04 0.93 0.68 1uawA13 LEU 56 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1uawA13 THR 57 H 0.02 -0.18 0.02 -0.55 8.28 7.59 1uawA13 THR 57 HA 0.01 0.31 0.84 -0.75 4.39 4.79 1uawA13 THR 57 HB 0.01 0.13 -0.07 -0.04 4.32 4.35 1uawA13 THR 57 HG23 0.02 0.02 0.10 -0.04 1.22 1.31 1uawA13 LYS 58 H 0.01 0.06 0.19 -0.55 8.42 8.13 1uawA13 LYS 58 HA 0.01 0.25 0.82 -0.75 4.32 4.64 1uawA13 LYS 58 HB2 -0.00 0.08 0.12 -0.04 1.87 2.03 1uawA13 LYS 58 HB3 -0.00 0.06 -0.14 -0.04 1.79 1.66 1uawA13 LYS 58 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.41 1uawA13 LYS 58 HG3 0.01 -0.17 0.06 -0.04 1.46 1.31 1uawA13 LYS 58 HD2 0.01 0.10 -0.41 -0.04 1.69 1.35 1uawA13 LYS 58 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 1uawA13 LYS 58 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.86 1uawA13 LYS 58 HE3 0.01 -0.00 -0.14 -0.04 2.99 2.82 1uawA13 ARG 59 H 0.02 -0.14 0.15 -0.55 8.46 7.94 1uawA13 ARG 59 HA 0.03 0.11 0.43 -0.75 4.34 4.15 1uawA13 ARG 59 HB2 0.04 0.06 0.04 -0.04 1.90 2.00 1uawA13 ARG 59 HB3 0.02 -0.01 0.15 -0.04 1.80 1.92 1uawA13 ARG 59 HG2 0.03 0.03 0.05 -0.04 1.67 1.75 1uawA13 ARG 59 HG3 0.04 -0.23 0.13 -0.04 1.67 1.57 1uawA13 ARG 59 HD2 0.08 -0.09 -0.03 -0.04 3.22 3.13 1uawA13 ARG 59 HD3 0.08 0.16 -0.47 -0.04 3.22 2.95 1uawA13 SER 60 H 0.06 -0.15 -0.25 -0.55 8.46 7.57 1uawA13 SER 60 HA 0.19 -0.03 0.27 -0.75 4.49 4.16 1uawA13 SER 60 HB2 0.04 -0.10 0.01 -0.04 3.95 3.86 1uawA13 SER 60 HB3 0.02 0.24 -0.03 -0.04 3.93 4.11 1uawA13 ARG 61 H 0.27 -0.14 0.17 -0.55 8.46 8.21 1uawA13 ARG 61 HA 0.08 0.29 0.91 -0.75 4.34 4.86 1uawA13 ARG 61 HB2 0.11 0.03 0.10 -0.04 1.90 2.10 1uawA13 ARG 61 HB3 0.13 0.05 -0.08 -0.04 1.80 1.86 1uawA13 ARG 61 HG2 0.49 -0.14 0.01 -0.04 1.67 2.00 1uawA13 ARG 61 HG3 0.30 0.12 -0.37 -0.04 1.67 1.68 1uawA13 ARG 61 HD2 0.10 0.02 -0.02 -0.04 3.22 3.27 1uawA13 ARG 61 HD3 0.17 -0.10 -0.03 -0.04 3.22 3.22 1uawA13 GLY 62 H 0.05 -0.19 0.10 -0.55 8.43 7.84 1uawA13 GLY 62 HA2 -0.17 0.15 0.53 -0.51 4.01 4.02 1uawA13 GLY 62 HA3 0.03 0.25 0.92 -0.51 4.01 4.70 1uawA13 PHE 63 H -0.72 0.42 0.31 -0.55 8.34 7.79 1uawA13 PHE 63 HA -0.16 -0.11 0.61 -0.75 4.62 4.20 1uawA13 PHE 63 HB2 -0.18 0.37 0.45 -0.04 3.15 3.75 1uawA13 PHE 63 HB3 0.08 -0.11 -0.03 -0.04 3.06 2.95 1uawA13 PHE 63 HD2 0.10 0.05 -0.19 -0.04 7.28 7.19 1uawA13 PHE 63 HE2 0.23 -0.03 -0.07 -0.04 7.38 7.47 1uawA13 PHE 63 HZ 0.14 0.01 -0.07 -0.04 7.32 7.35 1uawA13 GLY 64 H -0.56 0.68 0.41 -0.55 8.43 8.42 1uawA13 GLY 64 HA2 0.08 0.16 0.80 -0.51 4.01 4.53 1uawA13 GLY 64 HA3 -0.17 -0.03 0.44 -0.51 4.01 3.74 1uawA13 PHE 65 H 0.09 0.40 0.46 -0.55 8.34 8.74 1uawA13 PHE 65 HA -0.11 0.11 1.10 -0.75 4.62 4.98 1uawA13 PHE 65 HB2 0.05 -0.08 0.14 -0.04 3.15 3.22 1uawA13 PHE 65 HB3 0.01 0.10 -0.01 -0.04 3.06 3.12 1uawA13 PHE 65 HD2 0.21 0.08 -0.07 -0.04 7.28 7.46 1uawA13 PHE 65 HE2 0.13 -0.00 -0.09 -0.04 7.38 7.37 1uawA13 PHE 65 HZ -0.21 -0.00 -0.06 -0.04 7.32 7.01 1uawA13 VAL 66 H -0.02 0.72 0.28 -0.55 8.24 8.67 1uawA13 VAL 66 HA -0.11 0.22 0.92 -0.75 4.13 4.40 1uawA13 VAL 66 HB -0.56 -0.03 -0.16 -0.04 2.12 1.33 1uawA13 VAL 66 HG13 -0.24 -0.02 -0.09 -0.04 0.97 0.57 1uawA13 VAL 66 HG23 -0.33 0.02 -0.51 -0.04 0.95 0.09 1uawA13 THR 67 H -0.17 0.24 0.20 -0.55 8.28 8.00 1uawA13 THR 67 HA -0.44 0.03 0.87 -0.75 4.39 4.10 1uawA13 THR 67 HB -0.07 -0.14 0.31 -0.04 4.32 4.38 1uawA13 THR 67 HG23 -0.07 0.02 0.19 -0.04 1.22 1.31 1uawA13 PHE 68 H -1.23 0.08 0.05 -0.55 8.34 6.69 1uawA13 PHE 68 HA 0.01 0.10 0.99 -0.75 4.62 4.96 1uawA13 PHE 68 HB2 0.04 -0.14 -0.23 -0.04 3.15 2.77 1uawA13 PHE 68 HB3 0.03 0.11 -0.76 -0.04 3.06 2.40 1uawA13 PHE 68 HD2 0.06 0.15 -0.31 -0.04 7.28 7.15 1uawA13 PHE 68 HE2 0.11 0.05 -0.14 -0.04 7.38 7.36 1uawA13 PHE 68 HZ 0.03 0.01 -0.21 -0.04 7.32 7.11 1uawA13 MET 69 H 0.23 0.30 -0.00 -0.55 8.47 8.45 1uawA13 MET 69 HA 0.18 0.16 0.68 -0.75 4.52 4.78 1uawA13 MET 69 HB2 0.10 -0.02 -0.09 -0.04 2.15 2.10 1uawA13 MET 69 HB3 0.08 -0.02 0.19 -0.04 2.03 2.24 1uawA13 MET 69 HG2 0.10 0.28 0.08 -0.04 2.63 3.05 1uawA13 MET 69 HG3 0.06 -0.02 -0.07 -0.04 2.56 2.50 1uawA13 MET 69 HE3 0.11 0.01 -0.02 -0.04 2.10 2.15 1uawA13 ASP 70 H 0.03 0.20 0.07 -0.55 8.40 8.16 1uawA13 ASP 70 HA 0.02 0.23 0.72 -0.75 4.63 4.85 1uawA13 ASP 70 HB2 -0.05 -0.03 -0.26 -0.04 2.71 2.32 1uawA13 ASP 70 HB3 -0.10 -0.14 -0.03 -0.04 2.70 2.39 1uawA13 GLN 71 H 0.01 0.20 0.19 -0.55 8.47 8.32 1uawA13 GLN 71 HA 0.08 0.18 0.63 -0.75 4.36 4.49 1uawA13 GLN 71 HB2 0.04 0.06 0.08 -0.04 2.15 2.29 1uawA13 GLN 71 HB3 0.04 0.05 0.12 -0.04 2.02 2.18 1uawA13 GLN 71 HG2 0.01 -0.11 0.20 -0.04 2.40 2.46 1uawA13 GLN 71 HG3 0.01 0.08 -0.11 -0.04 2.39 2.33 1uawA13 GLN 71 HE21 0.01 -0.02 0.06 -0.04 6.97 6.98 1uawA13 GLN 71 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 1uawA13 ALA 72 H -0.02 0.10 0.06 -0.55 8.40 7.99 1uawA13 ALA 72 HA -0.02 0.12 0.51 -0.75 4.34 4.20 1uawA13 ALA 72 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1uawA13 GLY 73 H -0.15 0.03 -0.92 -0.55 8.43 6.84 1uawA13 GLY 73 HA2 -0.31 0.18 0.24 -0.51 4.01 3.61 1uawA13 GLY 73 HA3 -0.90 -0.01 0.19 -0.51 4.01 2.78 1uawA13 VAL 74 H -0.20 0.19 -0.07 -0.55 8.24 7.61 1uawA13 VAL 74 HA 0.18 0.01 0.26 -0.75 4.13 3.82 1uawA13 VAL 74 HB 0.06 0.04 -0.04 -0.04 2.12 2.14 1uawA13 VAL 74 HG13 -0.19 0.00 -0.01 -0.04 0.97 0.73 1uawA13 VAL 74 HG23 0.11 0.01 -0.02 -0.04 0.95 1.01 1uawA13 ASP 75 H -0.01 0.10 -0.52 -0.55 8.40 7.42 1uawA13 ASP 75 HA -0.00 0.01 0.28 -0.75 4.63 4.17 1uawA13 ASP 75 HB2 -0.06 0.10 0.10 -0.04 2.71 2.81 1uawA13 ASP 75 HB3 -0.04 0.02 0.03 -0.04 2.70 2.67 1uawA13 LYS 76 H -0.16 0.50 -0.04 -0.55 8.42 8.16 1uawA13 LYS 76 HA -0.35 -0.01 0.38 -0.75 4.32 3.59 1uawA13 LYS 76 HB2 -0.33 0.27 0.18 -0.04 1.87 1.94 1uawA13 LYS 76 HB3 -2.13 -0.04 -0.07 -0.04 1.79 -0.49 1uawA13 LYS 76 HG2 -0.29 -0.02 0.02 -0.04 1.46 1.12 1uawA13 LYS 76 HG3 -0.29 -0.03 0.07 -0.04 1.46 1.17 1uawA13 LYS 76 HD2 -0.02 0.13 0.07 -0.04 1.69 1.82 1uawA13 LYS 76 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.62 1uawA13 LYS 76 HE2 -0.13 -0.05 -0.02 -0.04 2.99 2.74 1uawA13 LYS 76 HE3 -0.06 -0.02 0.09 -0.04 2.99 2.96 1uawA13 VAL 77 H -0.16 0.55 -0.33 -0.55 8.24 7.76 1uawA13 VAL 77 HA 0.28 -0.02 0.28 -0.75 4.13 3.92 1uawA13 VAL 77 HB 0.23 0.08 0.16 -0.04 2.12 2.55 1uawA13 VAL 77 HG13 0.47 -0.03 -0.19 -0.04 0.97 1.19 1uawA13 VAL 77 HG23 0.80 -0.00 -0.25 -0.04 0.95 1.46 1uawA13 LEU 78 H 0.06 0.72 0.03 -0.55 8.37 8.64 1uawA13 LEU 78 HA 0.09 0.01 0.34 -0.75 4.35 4.04 1uawA13 LEU 78 HB2 0.02 0.23 0.15 -0.04 1.64 1.99 1uawA13 LEU 78 HB3 0.03 -0.04 0.00 -0.04 1.64 1.60 1uawA13 LEU 78 HG 0.07 -0.01 0.05 -0.04 1.64 1.71 1uawA13 LEU 78 HD13 0.10 0.04 0.01 -0.04 0.93 1.04 1uawA13 LEU 78 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.82 1uawA13 ALA 79 H -0.08 0.38 -0.53 -0.55 8.40 7.63 1uawA13 ALA 79 HA -0.05 -0.06 0.36 -0.75 4.34 3.83 1uawA13 ALA 79 HB3 -0.18 -0.02 0.15 -0.04 1.41 1.32 1uawA13 GLN 80 H -0.01 0.78 -0.37 -0.55 8.47 8.33 1uawA13 GLN 80 HA 0.01 0.07 0.79 -0.75 4.36 4.49 1uawA13 GLN 80 HB2 0.17 0.07 0.11 -0.04 2.15 2.45 1uawA13 GLN 80 HB3 -0.03 -0.16 0.20 -0.04 2.02 1.99 1uawA13 GLN 80 HG2 -0.18 0.15 -0.02 -0.04 2.40 2.31 1uawA13 GLN 80 HG3 -0.16 -0.05 0.00 -0.04 2.39 2.14 1uawA13 GLN 80 HE21 -0.09 -0.03 -0.07 -0.04 6.97 6.73 1uawA13 GLN 80 HE22 -0.09 0.06 -0.64 -0.04 7.69 6.98 1uawA13 SER 81 H 0.07 0.99 -0.23 -0.55 8.46 8.74 1uawA13 SER 81 HA 0.14 0.01 0.35 -0.75 4.49 4.25 1uawA13 SER 81 HB2 0.07 -0.07 0.11 -0.04 3.95 4.02 1uawA13 SER 81 HB3 0.07 0.02 0.25 -0.04 3.93 4.23 1uawA13 ARG 82 H 0.09 -0.10 -0.86 -0.55 8.46 7.03 1uawA13 ARG 82 HA 0.09 0.22 0.90 -0.75 4.34 4.79 1uawA13 ARG 82 HB2 0.06 -0.00 0.11 -0.04 1.90 2.03 1uawA13 ARG 82 HB3 0.05 -0.09 -0.02 -0.04 1.80 1.70 1uawA13 ARG 82 HG2 0.04 -0.03 0.02 -0.04 1.67 1.66 1uawA13 ARG 82 HG3 0.07 0.10 -0.18 -0.04 1.67 1.62 1uawA13 ARG 82 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.11 1uawA13 ARG 82 HD3 0.04 0.04 -0.05 -0.04 3.22 3.21 1uawA13 HIS 83 H 0.14 0.02 -0.03 -0.55 8.41 7.99 1uawA13 HIS 83 HA 0.15 -0.08 0.39 -0.75 4.63 4.34 1uawA13 HIS 83 HB2 0.04 0.22 -0.92 -0.04 3.26 2.56 1uawA13 HIS 83 HB3 -0.01 -0.23 0.00 -0.04 3.20 2.91 1uawA13 HIS 83 HD2 0.19 0.17 -0.09 -0.04 6.97 7.19 1uawA13 HIS 83 HE1 -1.67 -0.05 -0.04 -0.04 7.75 5.95 1uawA13 GLU 84 H 0.10 0.05 0.10 -0.55 8.60 8.31 1uawA13 GLU 84 HA 0.09 0.29 0.37 -0.75 4.29 4.29 1uawA13 GLU 84 HB2 0.06 0.26 -0.59 -0.04 2.09 1.78 1uawA13 GLU 84 HB3 0.04 -0.06 -0.03 -0.04 1.99 1.91 1uawA13 GLU 84 HG2 0.05 -0.18 -0.16 -0.04 2.34 2.01 1uawA13 GLU 84 HG3 0.05 0.11 -0.05 -0.04 2.34 2.41 1uawA13 LEU 85 H 0.07 0.18 0.09 -0.55 8.37 8.16 1uawA13 LEU 85 HA 0.05 0.28 0.87 -0.75 4.35 4.79 1uawA13 LEU 85 HB2 -0.00 -0.12 0.20 -0.04 1.64 1.68 1uawA13 LEU 85 HB3 0.07 0.11 0.10 -0.04 1.64 1.89 1uawA13 LEU 85 HG 0.03 -0.01 0.03 -0.04 1.64 1.64 1uawA13 LEU 85 HD13 0.20 0.13 -0.30 -0.04 0.93 0.91 1uawA13 LEU 85 HD23 0.05 -0.00 0.19 -0.04 0.89 1.09 1uawA13 ASP 86 H -0.01 0.13 0.16 -0.55 8.40 8.13 1uawA13 ASP 86 HA 0.01 0.22 0.60 -0.75 4.63 4.71 1uawA13 ASP 86 HB2 -0.11 -0.11 0.21 -0.04 2.71 2.66 1uawA13 ASP 86 HB3 0.02 0.05 0.28 -0.04 2.70 3.01 1uawA13 SER 87 H 0.04 0.53 -0.57 -0.55 8.46 7.92 1uawA13 SER 87 HA 0.05 0.06 0.24 -0.75 4.49 4.09 1uawA13 SER 87 HB2 0.07 -0.04 -0.74 -0.04 3.95 3.20 1uawA13 SER 87 HB3 0.08 0.04 0.21 -0.04 3.93 4.21 1uawA13 LYS 88 H 0.06 -0.22 -0.64 -0.55 8.42 7.06 1uawA13 LYS 88 HA 0.07 0.26 0.79 -0.75 4.32 4.68 1uawA13 LYS 88 HB2 0.04 -0.18 0.06 -0.04 1.87 1.75 1uawA13 LYS 88 HB3 0.09 0.20 -0.07 -0.04 1.79 1.96 1uawA13 LYS 88 HG2 0.06 -0.30 -0.26 -0.04 1.46 0.92 1uawA13 LYS 88 HG3 0.08 -0.19 0.04 -0.04 1.46 1.35 1uawA13 LYS 88 HD2 0.16 0.06 -0.15 -0.04 1.69 1.73 1uawA13 LYS 88 HD3 0.12 0.01 -0.64 -0.04 1.68 1.12 1uawA13 LYS 88 HE2 0.29 -0.10 0.12 -0.04 2.99 3.26 1uawA13 LYS 88 HE3 0.57 -0.10 0.03 -0.04 2.99 3.45 1uawA13 THR 89 H 0.06 0.19 0.05 -0.55 8.28 8.04 1uawA13 THR 89 HA 0.10 0.19 0.45 -0.75 4.39 4.38 1uawA13 THR 89 HB 0.06 -0.19 0.09 -0.04 4.32 4.23 1uawA13 THR 89 HG23 0.05 -0.05 0.19 -0.04 1.22 1.37 1uawA13 ILE 90 H 0.08 -0.08 -0.22 -0.55 8.25 7.48 1uawA13 ILE 90 HA -0.04 0.27 0.16 -0.75 4.18 3.82 1uawA13 ILE 90 HB -0.66 -0.01 -0.17 -0.04 1.89 1.01 1uawA13 ILE 90 HG12 -0.10 0.06 0.03 -0.04 1.49 1.44 1uawA13 ILE 90 HG13 0.08 -0.02 0.03 -0.04 1.21 1.26 1uawA13 ILE 90 HG23 -0.31 -0.08 -0.56 -0.04 0.93 -0.06 1uawA13 ILE 90 HD13 -0.53 -0.08 -0.00 -0.04 0.88 0.23 1uawA13 ASP 91 H -0.08 0.12 0.09 -0.55 8.40 7.98 1uawA13 ASP 91 HA 0.08 0.52 0.82 -0.75 4.63 5.30 1uawA13 ASP 91 HB2 0.04 0.09 -0.16 -0.04 2.71 2.63 1uawA13 ASP 91 HB3 0.05 -0.24 0.23 -0.04 2.70 2.70 1uawA13 PRO 92 HA 0.01 -0.05 0.43 -0.51 4.44 4.32 1uawA13 PRO 92 HB2 0.27 -0.04 -0.11 -0.04 2.28 2.36 1uawA13 PRO 92 HB3 0.55 -0.08 -0.07 -0.04 2.02 2.38 1uawA13 PRO 92 HG2 0.28 -0.05 -0.48 -0.04 2.03 1.74 1uawA13 PRO 92 HG3 0.68 -0.05 -0.16 -0.04 2.03 2.46 1uawA13 PRO 92 HD2 0.18 0.53 -0.33 -0.04 3.68 4.02 1uawA13 PRO 92 HD3 0.21 -0.09 -0.39 -0.04 3.65 3.34 1uawA13 LYS 93 H 0.03 0.62 0.44 -0.55 8.42 8.96 1uawA13 LYS 93 HA 0.06 0.17 0.99 -0.75 4.32 4.78 1uawA13 LYS 93 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 1uawA13 LYS 93 HB3 0.06 0.09 0.02 -0.04 1.79 1.91 1uawA13 LYS 93 HG2 0.21 -0.00 0.02 -0.04 1.46 1.65 1uawA13 LYS 93 HG3 0.23 0.25 0.27 -0.04 1.46 2.17 1uawA13 LYS 93 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.58 1uawA13 LYS 93 HD3 0.02 -0.02 0.11 -0.04 1.68 1.76 1uawA13 LYS 93 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.80 1uawA13 LYS 93 HE3 -0.06 0.05 0.00 -0.04 2.99 2.94 1uawA13 VAL 94 H 0.05 0.22 0.08 -0.55 8.24 8.04 1uawA13 VAL 94 HA -0.02 0.04 0.85 -0.75 4.13 4.24 1uawA13 VAL 94 HB 0.04 0.02 0.02 -0.04 2.12 2.15 1uawA13 VAL 94 HG13 -0.06 -0.03 -0.09 -0.04 0.97 0.75 1uawA13 VAL 94 HG23 0.05 0.01 -0.20 -0.04 0.95 0.76 1uawA13 ALA 95 H -0.02 0.29 0.12 -0.55 8.40 8.24 1uawA13 ALA 95 HA 0.06 0.13 0.90 -0.75 4.34 4.68 1uawA13 ALA 95 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 1uawA13 PHE 96 H 0.20 0.17 -0.02 -0.55 8.34 8.13 1uawA13 PHE 96 HA 0.05 0.14 0.35 -0.75 4.62 4.41 1uawA13 PHE 96 HB2 0.05 -0.01 0.06 -0.04 3.15 3.21 1uawA13 PHE 96 HB3 0.04 0.04 0.07 -0.04 3.06 3.16 1uawA13 PHE 96 HD2 0.05 0.03 0.02 -0.04 7.28 7.34 1uawA13 PHE 96 HE2 0.05 0.01 0.00 -0.04 7.38 7.40 1uawA13 PHE 96 HZ 0.05 0.00 0.02 -0.04 7.32 7.36