============================================================================= 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 -1.165 0.747 -0.527 -99.200 -91.000 TRP 10 1.040 5.307 -13.531 -10.473 -99.200 -91.000 TRP6 10 1.020 6.328 -15.665 -10.857 -99.200 -91.000 TYR 20 0.840 -1.069 -1.253 -14.027 -99.200 -91.000 PHE 21 1.000 -2.063 2.341 -11.221 -99.200 -91.000 PHE 24 1.000 -4.117 4.825 -15.872 -99.200 -91.000 PHE 44 1.000 3.497 -2.253 0.689 -99.200 -91.000 PHE 46 1.000 1.502 2.855 0.129 -99.200 -91.000 PHE 49 1.000 -2.615 8.085 -9.720 -99.200 -91.000 HIS 64 0.900 -2.418 -2.928 -11.159 -99.200 -91.000 PHE 77 1.000 -8.271 3.827 3.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uawA1 CYS 20 HA 0.02 -0.08 0.23 -0.75 4.58 4.00 1uawA1 CYS 20 HB2 0.03 -0.01 0.08 -0.04 2.97 3.03 1uawA1 CYS 20 HB3 0.05 -0.01 0.01 -0.04 2.97 2.98 1uawA1 LYS 21 H 0.06 0.17 0.16 -0.55 8.42 8.26 1uawA1 LYS 21 HA 0.13 0.18 0.83 -0.75 4.32 4.70 1uawA1 LYS 21 HB2 0.10 -0.13 0.03 -0.04 1.87 1.82 1uawA1 LYS 21 HB3 0.05 0.09 -0.24 -0.04 1.79 1.65 1uawA1 LYS 21 HG2 0.09 -0.03 -0.02 -0.04 1.46 1.46 1uawA1 LYS 21 HG3 0.14 0.00 -0.17 -0.04 1.46 1.40 1uawA1 LYS 21 HD2 -0.21 -0.05 -0.07 -0.04 1.69 1.32 1uawA1 LYS 21 HD3 -0.04 0.01 -0.11 -0.04 1.68 1.50 1uawA1 LYS 21 HE2 -0.08 0.05 -0.06 -0.04 2.99 2.85 1uawA1 LYS 21 HE3 -0.02 -0.13 -0.05 -0.04 2.99 2.75 1uawA1 MET 22 H 0.15 0.20 0.34 -0.55 8.47 8.61 1uawA1 MET 22 HA 0.14 -0.11 0.66 -0.75 4.52 4.46 1uawA1 MET 22 HB2 0.03 -0.07 0.13 -0.04 2.15 2.20 1uawA1 MET 22 HB3 -0.22 0.14 0.36 -0.04 2.03 2.26 1uawA1 MET 22 HG2 -0.43 -0.11 -0.18 -0.04 2.63 1.87 1uawA1 MET 22 HG3 -0.35 -0.06 -0.12 -0.04 2.56 1.99 1uawA1 MET 22 HE3 -0.60 0.01 -0.18 -0.04 2.10 1.29 1uawA1 PHE 23 H 0.02 0.32 0.12 -0.55 8.34 8.25 1uawA1 PHE 23 HA -0.21 -0.11 0.86 -0.75 4.62 4.41 1uawA1 PHE 23 HB2 0.25 0.04 -0.16 -0.04 3.15 3.24 1uawA1 PHE 23 HB3 -0.00 0.28 0.17 -0.04 3.06 3.47 1uawA1 PHE 23 HD2 -0.60 -0.03 -0.03 -0.04 7.28 6.58 1uawA1 PHE 23 HE2 -0.38 -0.11 -0.05 -0.04 7.38 6.80 1uawA1 PHE 23 HZ -0.65 -0.11 -0.02 -0.04 7.32 6.50 1uawA1 ILE 24 H -0.19 0.55 0.28 -0.55 8.25 8.33 1uawA1 ILE 24 HA -0.40 0.08 0.77 -0.75 4.18 3.88 1uawA1 ILE 24 HB -0.22 -0.01 0.20 -0.04 1.89 1.83 1uawA1 ILE 24 HG12 -0.26 0.07 -0.02 -0.04 1.49 1.23 1uawA1 ILE 24 HG13 -0.09 -0.03 -0.09 -0.04 1.21 0.97 1uawA1 ILE 24 HG23 -0.36 -0.02 -0.17 -0.04 0.93 0.34 1uawA1 ILE 24 HD13 -0.63 -0.01 -0.30 -0.04 0.88 -0.09 1uawA1 GLY 25 H -0.39 0.36 -0.04 -0.55 8.43 7.80 1uawA1 GLY 25 HA2 -0.40 0.04 1.02 -0.51 4.01 4.16 1uawA1 GLY 25 HA3 -0.39 0.15 0.34 -0.51 4.01 3.60 1uawA1 GLY 26 H -0.07 0.14 0.23 -0.55 8.43 8.18 1uawA1 GLY 26 HA2 -0.03 0.10 0.26 -0.51 4.01 3.82 1uawA1 GLY 26 HA3 -0.08 0.22 0.86 -0.51 4.01 4.49 1uawA1 LEU 27 H -0.03 0.25 0.21 -0.55 8.37 8.25 1uawA1 LEU 27 HA -0.10 -0.11 0.25 -0.75 4.35 3.64 1uawA1 LEU 27 HB2 -0.04 0.05 -0.63 -0.04 1.64 0.98 1uawA1 LEU 27 HB3 -0.03 0.13 -0.11 -0.04 1.64 1.59 1uawA1 LEU 27 HG -0.06 -0.08 -0.14 -0.04 1.64 1.33 1uawA1 LEU 27 HD13 -0.09 -0.03 -0.42 -0.04 0.93 0.35 1uawA1 LEU 27 HD23 -0.12 0.00 -0.13 -0.04 0.89 0.60 1uawA1 SER 28 H -0.00 0.00 0.19 -0.55 8.46 8.10 1uawA1 SER 28 HA 0.09 0.12 0.33 -0.75 4.49 4.28 1uawA1 SER 28 HB2 0.14 -0.03 0.19 -0.04 3.95 4.21 1uawA1 SER 28 HB3 0.09 0.03 0.20 -0.04 3.93 4.20 1uawA1 TRP 29 H 0.49 0.16 0.16 -0.55 7.97 8.23 1uawA1 TRP 29 HA -0.02 0.19 0.50 -0.75 4.62 4.54 1uawA1 TRP 29 HB2 -0.01 0.03 0.18 -0.04 3.23 3.39 1uawA1 TRP 29 HB3 -0.01 0.03 0.15 -0.04 3.23 3.36 1uawA1 TRP 29 HD1 -0.00 -0.31 0.03 -0.04 7.22 6.90 1uawA1 TRP 29 HE1 0.00 -0.04 -0.03 -0.04 10.20 10.09 1uawA1 TRP 29 HE3 -0.00 0.01 0.04 -0.04 7.59 7.60 1uawA1 TRP 29 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1uawA1 TRP 29 HZ3 -0.00 0.00 0.01 -0.04 7.13 7.10 1uawA1 TRP 29 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.14 1uawA1 GLN 30 H 0.24 -0.19 -0.68 -0.55 8.47 7.29 1uawA1 GLN 30 HA -0.25 0.21 0.59 -0.75 4.36 4.16 1uawA1 GLN 30 HB2 -0.29 0.01 0.09 -0.04 2.15 1.91 1uawA1 GLN 30 HB3 -1.07 0.07 -0.33 -0.04 2.02 0.64 1uawA1 GLN 30 HG2 0.45 -0.11 -0.11 -0.04 2.40 2.59 1uawA1 GLN 30 HG3 0.09 0.00 -0.41 -0.04 2.39 2.03 1uawA1 GLN 30 HE21 -0.23 0.05 -0.06 -0.04 6.97 6.68 1uawA1 GLN 30 HE22 0.15 0.01 -0.03 -0.04 7.69 7.78 1uawA1 THR 31 H 0.05 0.06 -0.20 -0.55 8.28 7.64 1uawA1 THR 31 HA 0.04 0.01 0.31 -0.75 4.39 4.00 1uawA1 THR 31 HB 0.00 0.13 -0.03 -0.04 4.32 4.39 1uawA1 THR 31 HG23 -0.02 -0.03 -0.13 -0.04 1.22 0.99 1uawA1 THR 32 H 0.02 0.08 0.07 -0.55 8.28 7.90 1uawA1 THR 32 HA -0.02 0.29 0.73 -0.75 4.39 4.63 1uawA1 THR 32 HB -0.01 0.23 -0.18 -0.04 4.32 4.32 1uawA1 THR 32 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 1uawA1 GLN 33 H 0.00 0.19 0.11 -0.55 8.47 8.22 1uawA1 GLN 33 HA 0.03 0.23 0.62 -0.75 4.36 4.48 1uawA1 GLN 33 HB2 0.02 -0.13 0.22 -0.04 2.15 2.22 1uawA1 GLN 33 HB3 0.02 0.10 0.02 -0.04 2.02 2.12 1uawA1 GLN 33 HG2 -0.01 0.04 -0.09 -0.04 2.40 2.31 1uawA1 GLN 33 HG3 -0.01 -0.01 0.11 -0.04 2.39 2.44 1uawA1 GLN 33 HE21 -0.01 0.06 0.06 -0.04 6.97 7.04 1uawA1 GLN 33 HE22 -0.01 0.01 0.05 -0.04 7.69 7.70 1uawA1 GLU 34 H 0.02 0.22 0.12 -0.55 8.60 8.41 1uawA1 GLU 34 HA 0.04 0.10 0.36 -0.75 4.29 4.03 1uawA1 GLU 34 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 1uawA1 GLU 34 HB3 0.02 0.06 -0.00 -0.04 1.99 2.02 1uawA1 GLU 34 HG2 0.02 0.05 -0.05 -0.04 2.34 2.32 1uawA1 GLU 34 HG3 0.03 -0.00 0.05 -0.04 2.34 2.37 1uawA1 GLY 35 H 0.03 0.05 -0.43 -0.55 8.43 7.53 1uawA1 GLY 35 HA2 0.05 0.12 0.27 -0.51 4.01 3.94 1uawA1 GLY 35 HA3 0.05 0.05 0.16 -0.51 4.01 3.76 1uawA1 LEU 36 H 0.07 0.36 -0.77 -0.55 8.37 7.48 1uawA1 LEU 36 HA 0.18 0.08 0.54 -0.75 4.35 4.40 1uawA1 LEU 36 HB2 0.07 -0.04 0.07 -0.04 1.64 1.70 1uawA1 LEU 36 HB3 0.06 0.22 0.30 -0.04 1.64 2.18 1uawA1 LEU 36 HG 0.11 -0.01 -0.27 -0.04 1.64 1.43 1uawA1 LEU 36 HD13 0.28 -0.03 -0.14 -0.04 0.93 0.99 1uawA1 LEU 36 HD23 0.04 0.03 -0.14 -0.04 0.89 0.78 1uawA1 ARG 37 H 0.09 0.52 0.03 -0.55 8.46 8.55 1uawA1 ARG 37 HA 0.12 -0.01 0.34 -0.75 4.34 4.05 1uawA1 ARG 37 HB2 0.06 0.11 0.12 -0.04 1.90 2.14 1uawA1 ARG 37 HB3 0.07 0.02 0.01 -0.04 1.80 1.86 1uawA1 ARG 37 HG2 0.07 -0.02 -0.15 -0.04 1.67 1.52 1uawA1 ARG 37 HG3 0.06 0.07 -0.43 -0.04 1.67 1.32 1uawA1 ARG 37 HD2 0.04 0.06 -0.07 -0.04 3.22 3.21 1uawA1 ARG 37 HD3 0.05 -0.00 -0.16 -0.04 3.22 3.07 1uawA1 GLU 38 H 0.08 0.54 -0.54 -0.55 8.60 8.14 1uawA1 GLU 38 HA -0.00 0.08 0.52 -0.75 4.29 4.14 1uawA1 GLU 38 HB2 0.00 -0.02 0.00 -0.04 2.09 2.04 1uawA1 GLU 38 HB3 0.03 0.06 -0.04 -0.04 1.99 2.00 1uawA1 GLU 38 HG2 0.04 -0.18 -0.00 -0.04 2.34 2.16 1uawA1 GLU 38 HG3 0.06 0.36 -0.21 -0.04 2.34 2.51 1uawA1 TYR 39 H 0.16 0.17 -0.48 -0.55 8.29 7.59 1uawA1 TYR 39 HA -0.17 0.10 0.53 -0.75 4.56 4.27 1uawA1 TYR 39 HB2 -0.03 0.11 0.18 -0.04 3.06 3.28 1uawA1 TYR 39 HB3 0.01 0.05 0.23 -0.04 2.98 3.23 1uawA1 TYR 39 HD2 -0.97 -0.02 -0.26 -0.04 7.15 5.86 1uawA1 TYR 39 HE2 -0.71 0.04 -0.03 -0.04 6.85 6.10 1uawA1 PHE 40 H 0.20 0.35 -0.12 -0.55 8.34 8.22 1uawA1 PHE 40 HA -0.63 0.20 0.77 -0.75 4.62 4.21 1uawA1 PHE 40 HB2 0.04 0.05 0.03 -0.04 3.15 3.24 1uawA1 PHE 40 HB3 0.17 -0.02 -0.07 -0.04 3.06 3.09 1uawA1 PHE 40 HD2 0.46 0.00 -0.08 -0.04 7.28 7.62 1uawA1 PHE 40 HE2 0.26 0.00 -0.08 -0.04 7.38 7.53 1uawA1 PHE 40 HZ 0.42 0.05 -0.07 -0.04 7.32 7.67 1uawA1 GLY 41 H 0.05 0.22 -0.13 -0.55 8.43 8.02 1uawA1 GLY 41 HA2 0.06 0.23 0.17 -0.51 4.01 3.96 1uawA1 GLY 41 HA3 0.02 0.18 0.36 -0.51 4.01 4.06 1uawA1 GLN 42 H -0.34 0.07 -1.04 -0.55 8.47 6.61 1uawA1 GLN 42 HA -0.10 0.04 0.27 -0.75 4.36 3.81 1uawA1 GLN 42 HB2 -0.23 0.19 -0.02 -0.04 2.15 2.05 1uawA1 GLN 42 HB3 -0.52 0.01 -0.12 -0.04 2.02 1.35 1uawA1 GLN 42 HG2 -0.04 0.01 -0.07 -0.04 2.40 2.26 1uawA1 GLN 42 HG3 0.01 -0.02 -0.24 -0.04 2.39 2.10 1uawA1 GLN 42 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.87 1uawA1 GLN 42 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1uawA1 PHE 43 H -1.05 0.23 -0.30 -0.55 8.34 6.67 1uawA1 PHE 43 HA 0.02 0.18 0.78 -0.75 4.62 4.85 1uawA1 PHE 43 HB2 0.03 -0.09 0.01 -0.04 3.15 3.06 1uawA1 PHE 43 HB3 0.00 0.04 -0.13 -0.04 3.06 2.93 1uawA1 PHE 43 HD2 0.05 -0.04 -0.40 -0.04 7.28 6.85 1uawA1 PHE 43 HE2 0.21 -0.01 -0.08 -0.04 7.38 7.46 1uawA1 PHE 43 HZ -0.04 -0.00 -0.06 -0.04 7.32 7.18 1uawA1 GLY 44 H -0.22 0.60 -0.07 -0.55 8.43 8.19 1uawA1 GLY 44 HA2 0.07 0.03 0.75 -0.51 4.01 4.35 1uawA1 GLY 44 HA3 0.29 -0.05 0.15 -0.51 4.01 3.89 1uawA1 GLU 45 H 0.03 0.13 -0.13 -0.55 8.60 8.08 1uawA1 GLU 45 HA 0.06 0.07 0.34 -0.75 4.29 4.00 1uawA1 GLU 45 HB2 0.01 0.19 0.17 -0.04 2.09 2.43 1uawA1 GLU 45 HB3 0.04 0.04 0.01 -0.04 1.99 2.05 1uawA1 GLU 45 HG2 0.03 -0.00 0.03 -0.04 2.34 2.35 1uawA1 GLU 45 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 1uawA1 VAL 46 H 0.11 0.13 0.24 -0.55 8.24 8.17 1uawA1 VAL 46 HA 0.27 -0.02 0.70 -0.75 4.13 4.33 1uawA1 VAL 46 HB 0.11 0.03 0.16 -0.04 2.12 2.38 1uawA1 VAL 46 HG13 0.10 -0.06 -0.18 -0.04 0.97 0.79 1uawA1 VAL 46 HG23 0.23 0.00 -0.03 -0.04 0.95 1.11 1uawA1 LYS 47 H 0.14 0.18 -0.04 -0.55 8.42 8.15 1uawA1 LYS 47 HA 0.06 0.16 0.73 -0.75 4.32 4.51 1uawA1 LYS 47 HB2 0.09 0.18 0.14 -0.04 1.87 2.24 1uawA1 LYS 47 HB3 0.06 -0.00 -0.01 -0.04 1.79 1.80 1uawA1 LYS 47 HG2 0.05 -0.01 -0.05 -0.04 1.46 1.41 1uawA1 LYS 47 HG3 0.05 0.02 0.01 -0.04 1.46 1.50 1uawA1 LYS 47 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1uawA1 LYS 47 HD3 0.04 -0.02 0.12 -0.04 1.68 1.78 1uawA1 LYS 47 HE2 0.04 0.05 0.07 -0.04 2.99 3.10 1uawA1 LYS 47 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 1uawA1 GLU 48 H 0.09 0.03 0.03 -0.55 8.60 8.20 1uawA1 GLU 48 HA 0.05 0.07 0.38 -0.75 4.29 4.04 1uawA1 GLU 48 HB2 0.04 0.28 -0.33 -0.04 2.09 2.03 1uawA1 GLU 48 HB3 0.04 -0.05 -0.13 -0.04 1.99 1.81 1uawA1 GLU 48 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 1uawA1 GLU 48 HG3 0.03 -0.08 0.18 -0.04 2.34 2.42 1uawA1 CYS 49 H 0.05 0.25 0.17 -0.55 8.50 8.43 1uawA1 CYS 49 HA 0.10 0.10 0.64 -0.75 4.58 4.67 1uawA1 CYS 49 HB2 0.07 0.15 0.08 -0.04 2.97 3.23 1uawA1 CYS 49 HB3 0.06 -0.07 -0.14 -0.04 2.97 2.79 1uawA1 LEU 50 H 0.20 0.47 0.27 -0.55 8.37 8.76 1uawA1 LEU 50 HA 0.07 0.18 0.95 -0.75 4.35 4.79 1uawA1 LEU 50 HB2 0.07 0.08 0.02 -0.04 1.64 1.78 1uawA1 LEU 50 HB3 0.12 -0.02 -0.12 -0.04 1.64 1.57 1uawA1 LEU 50 HG 0.63 -0.27 0.16 -0.04 1.64 2.11 1uawA1 LEU 50 HD13 0.20 0.02 -0.35 -0.04 0.93 0.76 1uawA1 LEU 50 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.77 1uawA1 VAL 51 H 0.01 0.20 0.14 -0.55 8.24 8.04 1uawA1 VAL 51 HA -0.12 0.31 1.16 -0.75 4.13 4.72 1uawA1 VAL 51 HB -0.04 -0.07 0.07 -0.04 2.12 2.04 1uawA1 VAL 51 HG13 -0.11 0.05 -0.18 -0.04 0.97 0.69 1uawA1 VAL 51 HG23 -0.00 -0.01 -0.33 -0.04 0.95 0.57 1uawA1 MET 52 H -0.69 0.38 0.26 -0.55 8.47 7.87 1uawA1 MET 52 HA -0.19 0.21 0.90 -0.75 4.52 4.69 1uawA1 MET 52 HB2 -0.11 0.06 -0.07 -0.04 2.15 2.00 1uawA1 MET 52 HB3 -1.12 -0.07 -0.02 -0.04 2.03 0.78 1uawA1 MET 52 HG2 0.33 -0.05 -0.11 -0.04 2.63 2.76 1uawA1 MET 52 HG3 -0.24 -0.06 -0.52 -0.04 2.56 1.71 1uawA1 MET 52 HE3 0.11 -0.02 -0.02 -0.04 2.10 2.14 1uawA1 ARG 53 H -0.10 0.27 0.14 -0.55 8.46 8.21 1uawA1 ARG 53 HA -0.07 0.07 0.49 -0.75 4.34 4.08 1uawA1 ARG 53 HB2 -0.09 -0.05 -0.35 -0.04 1.90 1.37 1uawA1 ARG 53 HB3 -0.04 0.04 -0.04 -0.04 1.80 1.72 1uawA1 ARG 53 HG2 -0.02 0.01 0.11 -0.04 1.67 1.73 1uawA1 ARG 53 HG3 -0.07 0.05 0.04 -0.04 1.67 1.64 1uawA1 ARG 53 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1uawA1 ARG 53 HD3 -0.01 0.08 0.00 -0.04 3.22 3.25 1uawA1 ASP 54 H 0.00 0.17 0.03 -0.55 8.40 8.05 1uawA1 ASP 54 HA 0.02 0.07 0.34 -0.75 4.63 4.30 1uawA1 ASP 54 HB2 -0.01 -0.08 -0.73 -0.04 2.71 1.86 1uawA1 ASP 54 HB3 0.01 -0.00 0.23 -0.04 2.70 2.90 1uawA1 PRO 55 HA 0.08 -0.01 0.30 -0.51 4.44 4.29 1uawA1 PRO 55 HB2 0.04 0.06 0.08 -0.04 2.28 2.42 1uawA1 PRO 55 HB3 0.07 0.32 0.18 -0.04 2.02 2.55 1uawA1 PRO 55 HG2 0.04 0.04 0.12 -0.04 2.03 2.19 1uawA1 PRO 55 HG3 0.06 0.04 0.16 -0.04 2.03 2.24 1uawA1 PRO 55 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 1uawA1 PRO 55 HD3 0.04 0.01 0.12 -0.04 3.65 3.78 1uawA1 LEU 56 H 0.05 0.07 0.21 -0.55 8.37 8.16 1uawA1 LEU 56 HA 0.02 0.15 0.62 -0.75 4.35 4.39 1uawA1 LEU 56 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 1uawA1 LEU 56 HB3 0.03 0.09 0.10 -0.04 1.64 1.81 1uawA1 LEU 56 HG 0.04 -0.24 0.16 -0.04 1.64 1.56 1uawA1 LEU 56 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1uawA1 LEU 56 HD23 0.05 0.03 0.05 -0.04 0.89 0.97 1uawA1 THR 57 H 0.04 -0.01 -0.02 -0.55 8.28 7.74 1uawA1 THR 57 HA 0.02 0.26 0.71 -0.75 4.39 4.63 1uawA1 THR 57 HB 0.02 0.11 -0.16 -0.04 4.32 4.25 1uawA1 THR 57 HG23 0.03 -0.00 -0.01 -0.04 1.22 1.20 1uawA1 LYS 58 H 0.02 0.13 0.11 -0.55 8.42 8.13 1uawA1 LYS 58 HA 0.02 0.19 0.54 -0.75 4.32 4.32 1uawA1 LYS 58 HB2 0.02 0.04 0.17 -0.04 1.87 2.05 1uawA1 LYS 58 HB3 0.01 -0.00 0.10 -0.04 1.79 1.86 1uawA1 LYS 58 HG2 0.01 -0.11 0.00 -0.04 1.46 1.33 1uawA1 LYS 58 HG3 0.01 0.02 -0.08 -0.04 1.46 1.36 1uawA1 LYS 58 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1uawA1 LYS 58 HD3 0.01 0.00 0.04 -0.04 1.68 1.70 1uawA1 LYS 58 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1uawA1 LYS 58 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 1uawA1 ARG 59 H 0.03 -0.15 -0.72 -0.55 8.46 7.07 1uawA1 ARG 59 HA 0.02 0.09 0.43 -0.75 4.34 4.12 1uawA1 ARG 59 HB2 0.03 -0.13 0.14 -0.04 1.90 1.91 1uawA1 ARG 59 HB3 0.02 -0.02 0.04 -0.04 1.80 1.81 1uawA1 ARG 59 HG2 0.05 -0.04 -0.01 -0.04 1.67 1.64 1uawA1 ARG 59 HG3 0.05 0.04 -0.13 -0.04 1.67 1.59 1uawA1 ARG 59 HD2 0.12 -0.07 -0.13 -0.04 3.22 3.10 1uawA1 ARG 59 HD3 0.13 0.34 -0.46 -0.04 3.22 3.19 1uawA1 SER 60 H 0.02 0.01 0.06 -0.55 8.46 8.01 1uawA1 SER 60 HA 0.07 0.12 0.26 -0.75 4.49 4.18 1uawA1 SER 60 HB2 0.13 -0.01 0.01 -0.04 3.95 4.04 1uawA1 SER 60 HB3 0.30 -0.19 0.07 -0.04 3.93 4.08 1uawA1 ARG 61 H 0.23 0.06 0.03 -0.55 8.46 8.23 1uawA1 ARG 61 HA 0.11 0.13 0.55 -0.75 4.34 4.37 1uawA1 ARG 61 HB2 0.06 -0.00 0.18 -0.04 1.90 2.10 1uawA1 ARG 61 HB3 0.07 0.19 -0.20 -0.04 1.80 1.82 1uawA1 ARG 61 HG2 0.06 0.04 -0.10 -0.04 1.67 1.62 1uawA1 ARG 61 HG3 0.10 -0.05 -0.11 -0.04 1.67 1.56 1uawA1 ARG 61 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.16 1uawA1 ARG 61 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 1uawA1 GLY 62 H 0.38 -0.04 -0.08 -0.55 8.43 8.14 1uawA1 GLY 62 HA2 -0.11 0.36 0.59 -0.51 4.01 4.33 1uawA1 GLY 62 HA3 0.02 0.28 1.00 -0.51 4.01 4.80 1uawA1 PHE 63 H -0.77 0.37 0.33 -0.55 8.34 7.71 1uawA1 PHE 63 HA -0.09 -0.05 0.89 -0.75 4.62 4.62 1uawA1 PHE 63 HB2 0.07 0.21 0.26 -0.04 3.15 3.65 1uawA1 PHE 63 HB3 0.03 -0.03 -0.01 -0.04 3.06 3.01 1uawA1 PHE 63 HD2 0.10 -0.13 -0.14 -0.04 7.28 7.07 1uawA1 PHE 63 HE2 0.24 0.02 -0.13 -0.04 7.38 7.47 1uawA1 PHE 63 HZ 0.11 0.05 -0.08 -0.04 7.32 7.37 1uawA1 GLY 64 H 0.10 0.50 0.20 -0.55 8.43 8.68 1uawA1 GLY 64 HA2 0.07 0.36 0.96 -0.51 4.01 4.89 1uawA1 GLY 64 HA3 0.00 -0.03 0.31 -0.51 4.01 3.78 1uawA1 PHE 65 H 0.39 0.70 0.40 -0.55 8.34 9.28 1uawA1 PHE 65 HA 0.34 0.05 0.77 -0.75 4.62 5.03 1uawA1 PHE 65 HB2 0.09 -0.06 0.26 -0.04 3.15 3.41 1uawA1 PHE 65 HB3 0.03 0.08 0.04 -0.04 3.06 3.16 1uawA1 PHE 65 HD2 0.11 0.14 0.06 -0.04 7.28 7.54 1uawA1 PHE 65 HE2 -0.71 0.02 -0.04 -0.04 7.38 6.61 1uawA1 PHE 65 HZ -1.34 0.01 -0.03 -0.04 7.32 5.92 1uawA1 VAL 66 H 0.15 0.60 0.00 -0.55 8.24 8.44 1uawA1 VAL 66 HA 0.03 0.22 0.91 -0.75 4.13 4.54 1uawA1 VAL 66 HB -0.51 -0.04 0.02 -0.04 2.12 1.54 1uawA1 VAL 66 HG13 -0.10 -0.02 -0.12 -0.04 0.97 0.69 1uawA1 VAL 66 HG23 -0.08 0.07 -0.52 -0.04 0.95 0.39 1uawA1 THR 67 H 0.07 0.65 0.24 -0.55 8.28 8.69 1uawA1 THR 67 HA 0.15 -0.11 0.85 -0.75 4.39 4.53 1uawA1 THR 67 HB 0.07 -0.01 0.09 -0.04 4.32 4.43 1uawA1 THR 67 HG23 0.08 -0.06 0.07 -0.04 1.22 1.27 1uawA1 PHE 68 H 0.25 0.23 -0.41 -0.55 8.34 7.86 1uawA1 PHE 68 HA 0.05 -0.04 0.69 -0.75 4.62 4.56 1uawA1 PHE 68 HB2 0.07 0.30 -0.54 -0.04 3.15 2.95 1uawA1 PHE 68 HB3 0.06 -0.15 -0.07 -0.04 3.06 2.86 1uawA1 PHE 68 HD2 0.11 0.04 -0.12 -0.04 7.28 7.28 1uawA1 PHE 68 HE2 0.25 0.01 -0.13 -0.04 7.38 7.47 1uawA1 PHE 68 HZ 0.08 -0.00 -0.22 -0.04 7.32 7.14 1uawA1 MET 69 H -0.04 0.62 0.01 -0.55 8.47 8.51 1uawA1 MET 69 HA -0.31 -0.04 0.47 -0.75 4.52 3.89 1uawA1 MET 69 HB2 0.03 0.07 -0.60 -0.04 2.15 1.60 1uawA1 MET 69 HB3 -0.02 -0.05 0.02 -0.04 2.03 1.94 1uawA1 MET 69 HG2 -0.05 -0.09 0.15 -0.04 2.63 2.60 1uawA1 MET 69 HG3 0.03 0.10 0.06 -0.04 2.56 2.72 1uawA1 MET 69 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 1uawA1 ASP 70 H -0.27 0.18 0.18 -0.55 8.40 7.95 1uawA1 ASP 70 HA -0.05 0.22 0.73 -0.75 4.63 4.77 1uawA1 ASP 70 HB2 -0.11 -0.14 -0.16 -0.04 2.71 2.26 1uawA1 ASP 70 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 1uawA1 GLN 71 H -0.01 0.20 0.17 -0.55 8.47 8.28 1uawA1 GLN 71 HA -0.02 0.12 0.43 -0.75 4.36 4.13 1uawA1 GLN 71 HB2 0.00 0.01 0.26 -0.04 2.15 2.38 1uawA1 GLN 71 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 1uawA1 GLN 71 HG2 -0.00 0.03 0.06 -0.04 2.40 2.45 1uawA1 GLN 71 HG3 -0.01 0.01 0.09 -0.04 2.39 2.44 1uawA1 GLN 71 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 1uawA1 GLN 71 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1uawA1 ALA 72 H 0.00 0.17 0.02 -0.55 8.40 8.05 1uawA1 ALA 72 HA -0.01 0.18 0.59 -0.75 4.34 4.34 1uawA1 ALA 72 HB3 -0.01 0.00 0.16 -0.04 1.41 1.52 1uawA1 GLY 73 H -0.05 0.30 -1.13 -0.55 8.43 7.01 1uawA1 GLY 73 HA2 0.06 0.12 0.17 -0.51 4.01 3.85 1uawA1 GLY 73 HA3 -0.28 -0.02 0.26 -0.51 4.01 3.46 1uawA1 VAL 74 H -0.04 0.18 -0.04 -0.55 8.24 7.80 1uawA1 VAL 74 HA 0.25 0.02 0.27 -0.75 4.13 3.91 1uawA1 VAL 74 HB 0.04 0.01 -0.01 -0.04 2.12 2.12 1uawA1 VAL 74 HG13 0.08 0.01 -0.04 -0.04 0.97 0.98 1uawA1 VAL 74 HG23 0.10 -0.01 0.03 -0.04 0.95 1.03 1uawA1 ASP 75 H 0.01 -0.02 -1.12 -0.55 8.40 6.73 1uawA1 ASP 75 HA -0.01 0.04 0.43 -0.75 4.63 4.34 1uawA1 ASP 75 HB2 -0.02 -0.04 0.17 -0.04 2.71 2.77 1uawA1 ASP 75 HB3 -0.05 -0.05 0.20 -0.04 2.70 2.77 1uawA1 LYS 76 H -0.12 0.37 0.20 -0.55 8.42 8.31 1uawA1 LYS 76 HA -0.29 -0.02 0.34 -0.75 4.32 3.60 1uawA1 LYS 76 HB2 -0.31 0.07 0.11 -0.04 1.87 1.70 1uawA1 LYS 76 HB3 -1.86 0.01 -0.11 -0.04 1.79 -0.21 1uawA1 LYS 76 HG2 -0.19 -0.00 0.01 -0.04 1.46 1.23 1uawA1 LYS 76 HG3 -0.44 0.02 0.06 -0.04 1.46 1.05 1uawA1 LYS 76 HD2 -0.09 0.01 0.03 -0.04 1.69 1.60 1uawA1 LYS 76 HD3 -0.16 -0.02 0.05 -0.04 1.68 1.51 1uawA1 LYS 76 HE2 -0.08 -0.06 0.11 -0.04 2.99 2.92 1uawA1 LYS 76 HE3 -0.07 0.03 0.06 -0.04 2.99 2.97 1uawA1 VAL 77 H -0.06 0.40 -0.96 -0.55 8.24 7.08 1uawA1 VAL 77 HA 0.36 0.00 0.34 -0.75 4.13 4.08 1uawA1 VAL 77 HB 0.27 0.16 -0.01 -0.04 2.12 2.49 1uawA1 VAL 77 HG13 0.39 -0.03 -0.16 -0.04 0.97 1.13 1uawA1 VAL 77 HG23 0.86 -0.07 -0.29 -0.04 0.95 1.41 1uawA1 LEU 78 H 0.05 0.68 0.13 -0.55 8.37 8.68 1uawA1 LEU 78 HA 0.08 0.05 0.44 -0.75 4.35 4.16 1uawA1 LEU 78 HB2 0.03 -0.05 0.17 -0.04 1.64 1.75 1uawA1 LEU 78 HB3 0.02 0.22 0.36 -0.04 1.64 2.20 1uawA1 LEU 78 HG 0.01 -0.05 -0.29 -0.04 1.64 1.27 1uawA1 LEU 78 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.86 1uawA1 LEU 78 HD23 -0.02 0.05 -0.07 -0.04 0.89 0.81 1uawA1 ALA 79 H -0.05 0.36 -0.38 -0.55 8.40 7.79 1uawA1 ALA 79 HA -0.03 -0.03 0.33 -0.75 4.34 3.86 1uawA1 ALA 79 HB3 -0.11 -0.00 0.07 -0.04 1.41 1.32 1uawA1 GLN 80 H 0.04 0.47 -0.76 -0.55 8.47 7.67 1uawA1 GLN 80 HA 0.04 0.11 0.83 -0.75 4.36 4.59 1uawA1 GLN 80 HB2 0.21 0.08 0.14 -0.04 2.15 2.55 1uawA1 GLN 80 HB3 0.02 -0.08 0.23 -0.04 2.02 2.15 1uawA1 GLN 80 HG2 -0.06 -0.10 -0.33 -0.04 2.40 1.87 1uawA1 GLN 80 HG3 -0.04 0.11 0.05 -0.04 2.39 2.47 1uawA1 GLN 80 HE21 -0.45 -0.02 0.03 -0.04 6.97 6.49 1uawA1 GLN 80 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1uawA1 SER 81 H 0.06 0.92 -0.20 -0.55 8.46 8.70 1uawA1 SER 81 HA 0.11 0.05 0.40 -0.75 4.49 4.29 1uawA1 SER 81 HB2 0.03 -0.06 0.09 -0.04 3.95 3.97 1uawA1 SER 81 HB3 0.04 -0.05 0.24 -0.04 3.93 4.13 1uawA1 ARG 82 H 0.08 -0.06 -0.87 -0.55 8.46 7.05 1uawA1 ARG 82 HA 0.05 0.34 0.85 -0.75 4.34 4.83 1uawA1 ARG 82 HB2 0.03 -0.06 0.03 -0.04 1.90 1.86 1uawA1 ARG 82 HB3 0.03 -0.03 -0.06 -0.04 1.80 1.69 1uawA1 ARG 82 HG2 0.03 0.02 -0.04 -0.04 1.67 1.64 1uawA1 ARG 82 HG3 0.06 0.03 -0.21 -0.04 1.67 1.52 1uawA1 ARG 82 HD2 0.03 0.07 -0.36 -0.04 3.22 2.92 1uawA1 ARG 82 HD3 0.02 -0.06 -0.12 -0.04 3.22 3.02 1uawA1 HIS 83 H 0.16 0.18 -0.12 -0.55 8.41 8.08 1uawA1 HIS 83 HA 0.19 -0.01 0.41 -0.75 4.63 4.47 1uawA1 HIS 83 HB2 0.01 0.17 -0.84 -0.04 3.26 2.56 1uawA1 HIS 83 HB3 -0.02 -0.27 0.24 -0.04 3.20 3.11 1uawA1 HIS 83 HD2 0.21 0.19 -0.07 -0.04 6.97 7.26 1uawA1 HIS 83 HE1 -1.64 -0.07 -0.06 -0.04 7.75 5.93 1uawA1 GLU 84 H 0.16 0.19 0.68 -0.55 8.60 9.09 1uawA1 GLU 84 HA 0.05 0.02 0.07 -0.75 4.29 3.68 1uawA1 GLU 84 HB2 0.05 0.03 -0.42 -0.04 2.09 1.71 1uawA1 GLU 84 HB3 0.04 0.13 0.02 -0.04 1.99 2.14 1uawA1 GLU 84 HG2 0.01 -0.14 -0.19 -0.04 2.34 1.99 1uawA1 GLU 84 HG3 0.01 -0.00 -0.14 -0.04 2.34 2.17 1uawA1 LEU 85 H 0.05 0.00 -0.02 -0.55 8.37 7.86 1uawA1 LEU 85 HA 0.06 0.25 0.68 -0.75 4.35 4.59 1uawA1 LEU 85 HB2 0.11 -0.03 0.11 -0.04 1.64 1.79 1uawA1 LEU 85 HB3 0.15 0.21 -0.07 -0.04 1.64 1.89 1uawA1 LEU 85 HG 0.09 -0.11 0.19 -0.04 1.64 1.76 1uawA1 LEU 85 HD13 0.11 -0.02 0.04 -0.04 0.93 1.02 1uawA1 LEU 85 HD23 0.20 0.14 -0.28 -0.04 0.89 0.90 1uawA1 ASP 86 H 0.09 0.15 0.13 -0.55 8.40 8.22 1uawA1 ASP 86 HA 0.02 0.22 0.57 -0.75 4.63 4.69 1uawA1 ASP 86 HB2 0.22 -0.05 0.17 -0.04 2.71 3.01 1uawA1 ASP 86 HB3 0.04 -0.05 0.27 -0.04 2.70 2.92 1uawA1 SER 87 H -0.03 0.60 -0.57 -0.55 8.46 7.91 1uawA1 SER 87 HA -0.07 0.06 0.26 -0.75 4.49 3.99 1uawA1 SER 87 HB2 -0.23 -0.03 -0.66 -0.04 3.95 2.99 1uawA1 SER 87 HB3 -0.23 0.03 0.23 -0.04 3.93 3.92 1uawA1 LYS 88 H -0.02 -0.15 -0.55 -0.55 8.42 7.13 1uawA1 LYS 88 HA -0.03 0.27 0.88 -0.75 4.32 4.68 1uawA1 LYS 88 HB2 0.02 -0.10 0.11 -0.04 1.87 1.87 1uawA1 LYS 88 HB3 -0.00 0.18 -0.04 -0.04 1.79 1.89 1uawA1 LYS 88 HG2 -0.03 -0.18 -0.28 -0.04 1.46 0.92 1uawA1 LYS 88 HG3 0.06 -0.34 0.11 -0.04 1.46 1.24 1uawA1 LYS 88 HD2 -0.09 0.14 -0.31 -0.04 1.69 1.39 1uawA1 LYS 88 HD3 -0.21 0.13 -0.43 -0.04 1.68 1.12 1uawA1 LYS 88 HE2 -0.01 -0.19 0.06 -0.04 2.99 2.81 1uawA1 LYS 88 HE3 -0.20 0.07 -0.01 -0.04 2.99 2.81 1uawA1 THR 89 H -0.01 0.23 0.08 -0.55 8.28 8.04 1uawA1 THR 89 HA 0.05 -0.05 0.89 -0.75 4.39 4.54 1uawA1 THR 89 HB 0.01 -0.11 0.12 -0.04 4.32 4.30 1uawA1 THR 89 HG23 -0.01 -0.02 0.19 -0.04 1.22 1.35 1uawA1 ILE 90 H 0.05 0.00 0.12 -0.55 8.25 7.87 1uawA1 ILE 90 HA -0.10 0.05 0.38 -0.75 4.18 3.76 1uawA1 ILE 90 HB -0.63 0.00 -0.15 -0.04 1.89 1.07 1uawA1 ILE 90 HG12 -0.09 0.28 0.01 -0.04 1.49 1.65 1uawA1 ILE 90 HG13 0.04 -0.04 0.09 -0.04 1.21 1.26 1uawA1 ILE 90 HG23 -0.32 -0.05 -0.70 -0.04 0.93 -0.19 1uawA1 ILE 90 HD13 -0.45 -0.06 -0.09 -0.04 0.88 0.24 1uawA1 ASP 91 H -0.21 0.04 0.08 -0.55 8.40 7.76 1uawA1 ASP 91 HA -0.01 0.59 0.84 -0.75 4.63 5.30 1uawA1 ASP 91 HB2 -0.08 0.07 -0.12 -0.04 2.71 2.54 1uawA1 ASP 91 HB3 -0.15 -0.23 0.31 -0.04 2.70 2.59 1uawA1 PRO 92 HA -0.09 -0.11 0.41 -0.51 4.44 4.14 1uawA1 PRO 92 HB2 0.22 -0.01 -0.08 -0.04 2.28 2.37 1uawA1 PRO 92 HB3 0.51 -0.07 -0.02 -0.04 2.02 2.40 1uawA1 PRO 92 HG2 0.26 -0.03 -0.51 -0.04 2.03 1.71 1uawA1 PRO 92 HG3 0.68 -0.01 -0.10 -0.04 2.03 2.56 1uawA1 PRO 92 HD2 0.13 0.44 -0.10 -0.04 3.68 4.11 1uawA1 PRO 92 HD3 0.23 -0.06 -0.31 -0.04 3.65 3.48 1uawA1 LYS 93 H -0.20 0.59 0.47 -0.55 8.42 8.73 1uawA1 LYS 93 HA -0.02 0.10 0.95 -0.75 4.32 4.59 1uawA1 LYS 93 HB2 -0.05 0.01 0.06 -0.04 1.87 1.85 1uawA1 LYS 93 HB3 -0.10 0.04 -0.06 -0.04 1.79 1.64 1uawA1 LYS 93 HG2 -0.25 -0.05 0.05 -0.04 1.46 1.17 1uawA1 LYS 93 HG3 -0.35 0.22 0.36 -0.04 1.46 1.65 1uawA1 LYS 93 HD2 -0.02 -0.14 0.05 -0.04 1.69 1.54 1uawA1 LYS 93 HD3 0.18 0.08 0.04 -0.04 1.68 1.93 1uawA1 LYS 93 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 1uawA1 LYS 93 HE3 0.63 -0.04 -0.03 -0.04 2.99 3.51 1uawA1 VAL 94 H 0.05 0.15 0.11 -0.55 8.24 7.99 1uawA1 VAL 94 HA 0.12 -0.07 0.88 -0.75 4.13 4.31 1uawA1 VAL 94 HB 0.14 0.03 0.05 -0.04 2.12 2.29 1uawA1 VAL 94 HG13 0.26 -0.02 -0.03 -0.04 0.97 1.14 1uawA1 VAL 94 HG23 0.14 -0.00 -0.10 -0.04 0.95 0.94 1uawA1 ALA 95 H 0.17 0.14 0.07 -0.55 8.40 8.23 1uawA1 ALA 95 HA 0.17 0.04 0.29 -0.75 4.34 4.09 1uawA1 ALA 95 HB3 0.11 -0.02 -0.08 -0.04 1.41 1.38 1uawA1 PHE 96 H 0.19 0.10 0.07 -0.55 8.34 8.15 1uawA1 PHE 96 HA 0.05 0.24 0.46 -0.75 4.62 4.61 1uawA1 PHE 96 HB2 0.05 -0.05 -0.39 -0.04 3.15 2.71 1uawA1 PHE 96 HB3 0.03 -0.02 0.02 -0.04 3.06 3.05 1uawA1 PHE 96 HD2 0.06 0.12 -0.03 -0.04 7.28 7.39 1uawA1 PHE 96 HE2 0.07 -0.01 -0.01 -0.04 7.38 7.38 1uawA1 PHE 96 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.28