============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 20 1.000 2.434 0.938 9.476 -99.200 -91.000 PHE 21 1.000 1.231 -7.257 16.739 -99.200 -91.000 PHE 23 1.000 8.844 -3.262 12.465 -99.200 -91.000 PHE 38 1.000 8.962 4.849 4.457 -99.200 -91.000 HIS 48 0.900 13.867 -8.368 -6.752 -99.200 -91.000 PHE 73 1.000 -3.209 4.446 8.690 -99.200 -91.000 TYR 76 0.840 4.655 1.789 5.396 -99.200 -91.000 TRP 77 1.040 -1.219 2.532 1.392 -99.200 -91.000 TRP6 77 1.020 -1.930 0.984 3.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yusA1 MET 1 HA 0.01 -0.05 0.14 -0.75 4.52 3.87 1yusA1 MET 1 HB2 0.01 0.01 -0.08 -0.04 2.15 2.04 1yusA1 MET 1 HB3 0.01 -0.03 0.01 -0.04 2.03 1.97 1yusA1 MET 1 HG2 0.01 0.01 -0.00 -0.04 2.63 2.61 1yusA1 MET 1 HG3 0.01 -0.01 0.03 -0.04 2.56 2.55 1yusA1 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1yusA1 ALA 2 H 0.01 0.11 0.05 -0.55 8.40 8.02 1yusA1 ALA 2 HA 0.01 0.05 0.54 -0.75 4.34 4.19 1yusA1 ALA 2 HB3 0.01 -0.00 0.10 -0.04 1.41 1.49 1yusA1 ALA 3 H 0.01 0.20 0.06 -0.55 8.40 8.13 1yusA1 ALA 3 HA 0.01 0.09 0.54 -0.75 4.34 4.22 1yusA1 ALA 3 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1yusA1 GLU 4 H 0.01 0.06 0.06 -0.55 8.60 8.18 1yusA1 GLU 4 HA 0.00 0.23 0.76 -0.75 4.29 4.53 1yusA1 GLU 4 HB2 0.00 0.07 0.10 -0.04 2.09 2.22 1yusA1 GLU 4 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 1yusA1 GLU 4 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 1yusA1 GLU 4 HG3 0.01 -0.07 -0.35 -0.04 2.34 1.89 1yusA1 PRO 5 HA 0.01 0.18 0.52 -0.51 4.44 4.64 1yusA1 PRO 5 HB2 0.00 0.01 0.20 -0.04 2.28 2.45 1yusA1 PRO 5 HB3 0.00 0.05 0.10 -0.04 2.02 2.14 1yusA1 PRO 5 HG2 0.00 0.00 0.09 -0.04 2.03 2.09 1yusA1 PRO 5 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 1yusA1 PRO 5 HD2 0.00 0.06 0.06 -0.04 3.68 3.76 1yusA1 PRO 5 HD3 0.00 0.15 0.21 -0.04 3.65 3.98 1yusA1 LEU 6 H 0.01 0.51 -0.43 -0.55 8.37 7.91 1yusA1 LEU 6 HA 0.01 0.11 0.62 -0.75 4.35 4.34 1yusA1 LEU 6 HB2 0.02 -0.16 0.09 -0.04 1.64 1.56 1yusA1 LEU 6 HB3 0.01 0.01 -0.03 -0.04 1.64 1.60 1yusA1 LEU 6 HG 0.01 0.13 -0.02 -0.04 1.64 1.72 1yusA1 LEU 6 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 1yusA1 LEU 6 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 1yusA1 THR 7 H 0.02 0.15 0.23 -0.55 8.28 8.13 1yusA1 THR 7 HA 0.02 0.21 0.58 -0.75 4.39 4.45 1yusA1 THR 7 HB 0.02 -0.09 0.00 -0.04 4.32 4.21 1yusA1 THR 7 HG23 0.02 0.01 0.07 -0.04 1.22 1.27 1yusA1 GLU 8 H 0.02 0.28 0.13 -0.55 8.60 8.49 1yusA1 GLU 8 HA 0.03 0.10 0.24 -0.75 4.29 3.90 1yusA1 GLU 8 HB2 0.03 -0.00 0.09 -0.04 2.09 2.16 1yusA1 GLU 8 HB3 0.03 0.08 0.03 -0.04 1.99 2.08 1yusA1 GLU 8 HG2 0.02 0.08 0.04 -0.04 2.34 2.44 1yusA1 GLU 8 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 1yusA1 LEU 9 H 0.03 0.11 -0.22 -0.55 8.37 7.74 1yusA1 LEU 9 HA 0.07 0.12 0.43 -0.75 4.35 4.21 1yusA1 LEU 9 HB2 0.04 -0.02 0.08 -0.04 1.64 1.70 1yusA1 LEU 9 HB3 0.06 0.06 0.03 -0.04 1.64 1.74 1yusA1 LEU 9 HG 0.04 0.06 0.02 -0.04 1.64 1.71 1yusA1 LEU 9 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 1yusA1 LEU 9 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1yusA1 GLU 10 H 0.04 0.25 -0.07 -0.55 8.60 8.27 1yusA1 GLU 10 HA 0.05 0.07 0.49 -0.75 4.29 4.15 1yusA1 GLU 10 HB2 0.03 0.02 0.19 -0.04 2.09 2.29 1yusA1 GLU 10 HB3 0.03 -0.10 0.22 -0.04 1.99 2.10 1yusA1 GLU 10 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 1yusA1 GLU 10 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 1yusA1 GLU 11 H 0.04 0.56 -0.12 -0.55 8.60 8.53 1yusA1 GLU 11 HA 0.04 -0.00 0.23 -0.75 4.29 3.80 1yusA1 GLU 11 HB2 0.03 -0.07 -0.13 -0.04 2.09 1.88 1yusA1 GLU 11 HB3 0.04 0.14 0.03 -0.04 1.99 2.15 1yusA1 GLU 11 HG2 0.03 0.03 -0.06 -0.04 2.34 2.30 1yusA1 GLU 11 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 1yusA1 SER 12 H 0.07 0.42 -0.48 -0.55 8.46 7.92 1yusA1 SER 12 HA 0.06 0.03 0.40 -0.75 4.49 4.22 1yusA1 SER 12 HB2 0.12 0.15 0.17 -0.04 3.95 4.36 1yusA1 SER 12 HB3 0.08 -0.05 0.07 -0.04 3.93 3.99 1yusA1 ILE 13 H 0.15 0.43 -0.11 -0.55 8.25 8.17 1yusA1 ILE 13 HA 0.52 0.01 0.43 -0.75 4.18 4.39 1yusA1 ILE 13 HB 0.13 0.10 0.27 -0.04 1.89 2.36 1yusA1 ILE 13 HG12 0.44 -0.05 0.04 -0.04 1.49 1.88 1yusA1 ILE 13 HG13 0.29 0.07 0.10 -0.04 1.21 1.62 1yusA1 ILE 13 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.88 1yusA1 ILE 13 HD13 0.07 -0.03 -0.06 -0.04 0.88 0.83 1yusA1 GLU 14 H 0.10 0.67 0.01 -0.55 8.60 8.83 1yusA1 GLU 14 HA 0.06 0.01 0.37 -0.75 4.29 3.98 1yusA1 GLU 14 HB2 0.04 -0.00 0.05 -0.04 2.09 2.14 1yusA1 GLU 14 HB3 0.04 -0.03 0.03 -0.04 1.99 2.00 1yusA1 GLU 14 HG2 0.04 -0.09 -0.08 -0.04 2.34 2.17 1yusA1 GLU 14 HG3 0.05 0.16 0.08 -0.04 2.34 2.59 1yusA1 THR 15 H 0.08 0.49 -0.29 -0.55 8.28 8.00 1yusA1 THR 15 HA 0.06 0.00 0.41 -0.75 4.39 4.11 1yusA1 THR 15 HB 0.05 0.14 0.20 -0.04 4.32 4.67 1yusA1 THR 15 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 1yusA1 VAL 16 H 0.09 0.60 -0.02 -0.55 8.24 8.36 1yusA1 VAL 16 HA 0.00 0.01 0.43 -0.75 4.13 3.83 1yusA1 VAL 16 HB 0.10 0.09 0.24 -0.04 2.12 2.51 1yusA1 VAL 16 HG13 -0.23 -0.03 -0.11 -0.04 0.97 0.56 1yusA1 VAL 16 HG23 -0.26 0.02 0.05 -0.04 0.95 0.73 1yusA1 VAL 17 H 0.19 0.67 -0.02 -0.55 8.24 8.53 1yusA1 VAL 17 HA 0.14 -0.06 0.33 -0.75 4.13 3.78 1yusA1 VAL 17 HB -0.21 -0.05 0.06 -0.04 2.12 1.89 1yusA1 VAL 17 HG13 -0.11 0.01 0.02 -0.04 0.97 0.85 1yusA1 VAL 17 HG23 0.01 0.04 0.06 -0.04 0.95 1.02 1yusA1 THR 18 H 0.11 0.61 -0.21 -0.55 8.28 8.24 1yusA1 THR 18 HA 0.19 0.01 0.57 -0.75 4.39 4.40 1yusA1 THR 18 HB 0.10 0.09 0.12 -0.04 4.32 4.60 1yusA1 THR 18 HG23 0.07 0.03 -0.01 -0.04 1.22 1.27 1yusA1 THR 19 H 0.09 0.61 -0.09 -0.55 8.28 8.34 1yusA1 THR 19 HA 0.02 0.19 0.42 -0.75 4.39 4.26 1yusA1 THR 19 HB 0.00 0.07 0.15 -0.04 4.32 4.50 1yusA1 THR 19 HG23 0.03 -0.01 0.05 -0.04 1.22 1.25 1yusA1 PHE 20 H 0.16 0.33 -0.23 -0.55 8.34 8.05 1yusA1 PHE 20 HA -0.39 -0.04 0.38 -0.75 4.62 3.81 1yusA1 PHE 20 HB2 -0.08 0.25 0.07 -0.04 3.15 3.35 1yusA1 PHE 20 HB3 -0.14 -0.19 0.03 -0.04 3.06 2.71 1yusA1 PHE 20 HD2 -0.16 0.09 0.09 -0.04 7.28 7.25 1yusA1 PHE 20 HE2 -0.26 -0.06 -0.14 -0.04 7.38 6.89 1yusA1 PHE 20 HZ -0.85 -0.03 -0.04 -0.04 7.32 6.36 1yusA1 PHE 21 H 0.22 0.40 -0.42 -0.55 8.34 7.98 1yusA1 PHE 21 HA 0.03 0.16 0.83 -0.75 4.62 4.89 1yusA1 PHE 21 HB2 0.03 -0.04 0.09 -0.04 3.15 3.18 1yusA1 PHE 21 HB3 0.04 0.07 0.24 -0.04 3.06 3.37 1yusA1 PHE 21 HD2 0.04 0.08 0.04 -0.04 7.28 7.40 1yusA1 PHE 21 HE2 0.03 0.01 0.07 -0.04 7.38 7.44 1yusA1 PHE 21 HZ 0.03 -0.05 0.00 -0.04 7.32 7.25 1yusA1 THR 22 H -0.08 0.49 0.12 -0.55 8.28 8.27 1yusA1 THR 22 HA -0.28 0.09 0.80 -0.75 4.39 4.25 1yusA1 THR 22 HB -0.30 -0.03 -0.08 -0.04 4.32 3.86 1yusA1 THR 22 HG23 -0.16 -0.00 -0.01 -0.04 1.22 1.01 1yusA1 PHE 23 H 0.01 0.25 0.19 -0.55 8.34 8.23 1yusA1 PHE 23 HA -0.14 0.04 0.14 -0.75 4.62 3.91 1yusA1 PHE 23 HB2 -0.08 0.12 -0.76 -0.04 3.15 2.40 1yusA1 PHE 23 HB3 -0.04 0.16 0.01 -0.04 3.06 3.15 1yusA1 PHE 23 HD2 -0.04 0.09 -0.18 -0.04 7.28 7.11 1yusA1 PHE 23 HE2 -0.03 -0.06 -0.10 -0.04 7.38 7.15 1yusA1 PHE 23 HZ -0.02 -0.08 -0.09 -0.04 7.32 7.10 1yusA1 ALA 24 H -0.11 0.44 0.14 -0.55 8.40 8.32 1yusA1 ALA 24 HA -0.19 0.11 -0.11 -0.75 4.34 3.40 1yusA1 ALA 24 HB3 -0.17 0.02 0.11 -0.04 1.41 1.32 1yusA1 ARG 25 H -0.05 0.11 -0.01 -0.55 8.46 7.96 1yusA1 ARG 25 HA -0.01 0.05 0.24 -0.75 4.34 3.86 1yusA1 ARG 25 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 1yusA1 ARG 25 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.89 1yusA1 ARG 25 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.60 1yusA1 ARG 25 HG3 0.03 -0.01 -0.20 -0.04 1.67 1.46 1yusA1 ARG 25 HD2 0.05 0.12 -0.03 -0.04 3.22 3.31 1yusA1 ARG 25 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1yusA1 GLN 26 H 0.09 0.37 0.35 -0.55 8.47 8.73 1yusA1 GLN 26 HA 0.09 0.02 0.62 -0.75 4.36 4.35 1yusA1 GLN 26 HB2 0.18 0.11 0.09 -0.04 2.15 2.49 1yusA1 GLN 26 HB3 0.13 0.00 0.12 -0.04 2.02 2.23 1yusA1 GLN 26 HG2 0.08 -0.07 0.06 -0.04 2.40 2.44 1yusA1 GLN 26 HG3 0.08 0.12 -0.43 -0.04 2.39 2.12 1yusA1 GLN 26 HE21 0.21 0.47 0.04 -0.04 6.97 7.65 1yusA1 GLN 26 HE22 0.31 -0.11 0.00 -0.04 7.69 7.85 1yusA1 GLU 27 H 0.11 0.10 0.17 -0.55 8.60 8.44 1yusA1 GLU 27 HA 0.25 0.16 0.82 -0.75 4.29 4.76 1yusA1 GLU 27 HB2 0.05 -0.00 0.03 -0.04 2.09 2.13 1yusA1 GLU 27 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 1yusA1 GLU 27 HG2 0.08 -0.03 -0.00 -0.04 2.34 2.34 1yusA1 GLU 27 HG3 0.05 0.01 0.00 -0.04 2.34 2.36 1yusA1 GLY 28 H -0.11 0.07 0.16 -0.55 8.43 8.01 1yusA1 GLY 28 HA2 -0.12 -0.00 0.32 -0.51 4.01 3.70 1yusA1 GLY 28 HA3 -0.01 0.04 0.43 -0.51 4.01 3.96 1yusA1 ARG 29 H 0.02 0.27 0.17 -0.55 8.46 8.36 1yusA1 ARG 29 HA 0.10 0.21 0.35 -0.75 4.34 4.24 1yusA1 ARG 29 HB2 0.07 -0.11 -0.10 -0.04 1.90 1.72 1yusA1 ARG 29 HB3 0.13 0.17 -0.09 -0.04 1.80 1.96 1yusA1 ARG 29 HG2 -0.02 -0.09 -0.13 -0.04 1.67 1.38 1yusA1 ARG 29 HG3 -0.02 0.01 -0.12 -0.04 1.67 1.50 1yusA1 ARG 29 HD2 -0.09 -0.05 -0.06 -0.04 3.22 2.99 1yusA1 ARG 29 HD3 0.01 0.09 -0.08 -0.04 3.22 3.19 1yusA1 LYS 30 H 0.04 0.21 0.08 -0.55 8.42 8.20 1yusA1 LYS 30 HA 0.03 0.12 0.57 -0.75 4.32 4.28 1yusA1 LYS 30 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 1yusA1 LYS 30 HB3 0.05 0.12 -0.07 -0.04 1.79 1.85 1yusA1 LYS 30 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 1yusA1 LYS 30 HG3 0.05 -0.04 0.00 -0.04 1.46 1.43 1yusA1 LYS 30 HD2 0.04 -0.06 0.01 -0.04 1.69 1.63 1yusA1 LYS 30 HD3 0.04 0.09 0.02 -0.04 1.68 1.79 1yusA1 LYS 30 HE2 0.03 0.12 -0.33 -0.04 2.99 2.77 1yusA1 LYS 30 HE3 0.03 -0.03 0.06 -0.04 2.99 3.00 1yusA1 ASP 31 H 0.07 -0.01 0.03 -0.55 8.40 7.94 1yusA1 ASP 31 HA -0.01 0.14 0.52 -0.75 4.63 4.53 1yusA1 ASP 31 HB2 -0.07 -0.08 0.14 -0.04 2.71 2.66 1yusA1 ASP 31 HB3 -0.18 0.05 0.07 -0.04 2.70 2.60 1yusA1 SER 32 H 0.05 0.61 0.22 -0.55 8.46 8.80 1yusA1 SER 32 HA 0.18 -0.14 0.32 -0.75 4.49 4.09 1yusA1 SER 32 HB2 0.25 -0.19 -0.18 -0.04 3.95 3.79 1yusA1 SER 32 HB3 0.15 0.20 -0.20 -0.04 3.93 4.04 1yusA1 LEU 33 H 0.13 0.05 0.07 -0.55 8.37 8.07 1yusA1 LEU 33 HA 0.08 0.18 0.68 -0.75 4.35 4.53 1yusA1 LEU 33 HB2 0.16 0.05 0.05 -0.04 1.64 1.86 1yusA1 LEU 33 HB3 0.12 -0.10 0.17 -0.04 1.64 1.78 1yusA1 LEU 33 HG 0.13 0.05 -0.01 -0.04 1.64 1.76 1yusA1 LEU 33 HD13 0.06 0.02 -0.06 -0.04 0.93 0.90 1yusA1 LEU 33 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1yusA1 SER 34 H 0.10 0.08 0.15 -0.55 8.46 8.24 1yusA1 SER 34 HA 0.07 0.24 0.80 -0.75 4.49 4.85 1yusA1 SER 34 HB2 0.07 -0.19 0.08 -0.04 3.95 3.88 1yusA1 SER 34 HB3 0.06 0.31 0.16 -0.04 3.93 4.43 1yusA1 VAL 35 H 0.08 0.75 0.23 -0.55 8.24 8.76 1yusA1 VAL 35 HA 0.17 0.03 0.20 -0.75 4.13 3.78 1yusA1 VAL 35 HB 0.07 0.09 0.30 -0.04 2.12 2.55 1yusA1 VAL 35 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.89 1yusA1 VAL 35 HG23 0.04 0.02 -0.15 -0.04 0.95 0.81 1yusA1 ASN 36 H 0.09 0.27 0.07 -0.55 8.53 8.41 1yusA1 ASN 36 HA 0.08 0.10 0.50 -0.75 4.76 4.68 1yusA1 ASN 36 HB2 0.05 0.03 0.07 -0.04 2.88 2.99 1yusA1 ASN 36 HB3 0.04 0.04 -0.05 -0.04 2.79 2.78 1yusA1 ASN 36 HD21 0.02 0.05 -0.04 -0.04 7.03 7.02 1yusA1 ASN 36 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.63 1yusA1 GLU 37 H 0.08 0.09 -0.25 -0.55 8.60 7.97 1yusA1 GLU 37 HA 0.05 0.07 0.29 -0.75 4.29 3.95 1yusA1 GLU 37 HB2 0.07 0.05 0.05 -0.04 2.09 2.22 1yusA1 GLU 37 HB3 0.11 -0.00 -0.01 -0.04 1.99 2.05 1yusA1 GLU 37 HG2 0.09 -0.05 0.03 -0.04 2.34 2.38 1yusA1 GLU 37 HG3 0.11 0.05 -0.17 -0.04 2.34 2.28 1yusA1 PHE 38 H 0.24 0.59 -0.26 -0.55 8.34 8.35 1yusA1 PHE 38 HA 0.08 -0.03 0.40 -0.75 4.62 4.30 1yusA1 PHE 38 HB2 0.12 -0.08 0.03 -0.04 3.15 3.18 1yusA1 PHE 38 HB3 0.07 0.17 0.17 -0.04 3.06 3.42 1yusA1 PHE 38 HD2 0.12 0.06 -0.04 -0.04 7.28 7.38 1yusA1 PHE 38 HE2 -0.33 0.01 -0.10 -0.04 7.38 6.92 1yusA1 PHE 38 HZ -0.22 0.02 -0.25 -0.04 7.32 6.83 1yusA1 LYS 39 H 0.06 0.51 -0.15 -0.55 8.42 8.29 1yusA1 LYS 39 HA -0.60 -0.02 0.33 -0.75 4.32 3.28 1yusA1 LYS 39 HB2 0.05 0.02 0.10 -0.04 1.87 2.01 1yusA1 LYS 39 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 1yusA1 LYS 39 HG2 -0.15 -0.04 0.07 -0.04 1.46 1.30 1yusA1 LYS 39 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 1yusA1 LYS 39 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1yusA1 LYS 39 HD3 -0.06 0.04 -0.17 -0.04 1.68 1.46 1yusA1 LYS 39 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1yusA1 LYS 39 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1yusA1 GLU 40 H -0.06 0.67 -0.10 -0.55 8.60 8.56 1yusA1 GLU 40 HA -0.06 0.01 0.39 -0.75 4.29 3.87 1yusA1 GLU 40 HB2 -0.01 0.09 0.12 -0.04 2.09 2.24 1yusA1 GLU 40 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.90 1yusA1 GLU 40 HG2 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1yusA1 GLU 40 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.31 1yusA1 LEU 41 H -0.07 0.73 -0.04 -0.55 8.37 8.44 1yusA1 LEU 41 HA -0.04 0.00 0.38 -0.75 4.35 3.94 1yusA1 LEU 41 HB2 -0.03 0.08 0.18 -0.04 1.64 1.83 1yusA1 LEU 41 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.60 1yusA1 LEU 41 HG 0.04 0.06 -0.00 -0.04 1.64 1.70 1yusA1 LEU 41 HD13 0.19 -0.03 -0.13 -0.04 0.93 0.91 1yusA1 LEU 41 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.87 1yusA1 VAL 42 H -0.37 0.72 -0.04 -0.55 8.24 8.00 1yusA1 VAL 42 HA -0.14 -0.01 0.34 -0.75 4.13 3.57 1yusA1 VAL 42 HB -0.22 -0.05 0.05 -0.04 2.12 1.86 1yusA1 VAL 42 HG13 -0.44 0.01 0.01 -0.04 0.97 0.51 1yusA1 VAL 42 HG23 -0.51 0.03 0.08 -0.04 0.95 0.51 1yusA1 THR 43 H -0.17 0.62 -0.08 -0.55 8.28 8.10 1yusA1 THR 43 HA -0.07 -0.01 0.38 -0.75 4.39 3.93 1yusA1 THR 43 HB -0.08 -0.06 0.11 -0.04 4.32 4.24 1yusA1 THR 43 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 1yusA1 GLN 44 H -0.07 0.56 -0.25 -0.55 8.47 8.15 1yusA1 GLN 44 HA -0.04 0.01 0.44 -0.75 4.36 4.01 1yusA1 GLN 44 HB2 -0.04 0.02 0.06 -0.04 2.15 2.15 1yusA1 GLN 44 HB3 -0.05 0.07 0.14 -0.04 2.02 2.13 1yusA1 GLN 44 HG2 -0.04 0.01 -0.10 -0.04 2.40 2.23 1yusA1 GLN 44 HG3 -0.03 -0.04 0.01 -0.04 2.39 2.28 1yusA1 GLN 44 HE21 -0.03 -0.00 -0.06 -0.04 6.97 6.84 1yusA1 GLN 44 HE22 -0.03 -0.05 -0.05 -0.04 7.69 7.52 1yusA1 GLN 45 H -0.06 0.69 0.00 -0.55 8.47 8.55 1yusA1 GLN 45 HA -0.04 0.00 0.47 -0.75 4.36 4.04 1yusA1 GLN 45 HB2 -0.05 0.05 0.11 -0.04 2.15 2.22 1yusA1 GLN 45 HB3 -0.03 -0.08 -0.02 -0.04 2.02 1.86 1yusA1 GLN 45 HG2 0.01 -0.08 -0.05 -0.04 2.40 2.24 1yusA1 GLN 45 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.32 1yusA1 GLN 45 HE21 -0.05 0.06 -0.21 -0.04 6.97 6.73 1yusA1 GLN 45 HE22 -0.05 -0.05 -0.10 -0.04 7.69 7.45 1yusA1 LEU 46 H -0.05 0.58 -0.24 -0.55 8.37 8.11 1yusA1 LEU 46 HA -0.00 0.11 0.76 -0.75 4.35 4.46 1yusA1 LEU 46 HB2 -0.04 0.10 0.18 -0.04 1.64 1.84 1yusA1 LEU 46 HB3 0.00 -0.21 0.16 -0.04 1.64 1.56 1yusA1 LEU 46 HG -0.03 0.06 -0.07 -0.04 1.64 1.55 1yusA1 LEU 46 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 1yusA1 LEU 46 HD23 -0.04 -0.04 0.01 -0.04 0.89 0.79 1yusA1 PRO 47 HA -0.02 0.16 0.46 -0.51 4.44 4.53 1yusA1 PRO 47 HB2 -0.02 -0.04 0.16 -0.04 2.28 2.34 1yusA1 PRO 47 HB3 -0.02 0.10 0.08 -0.04 2.02 2.14 1yusA1 PRO 47 HG2 0.01 -0.03 -0.10 -0.04 2.03 1.86 1yusA1 PRO 47 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 1yusA1 PRO 47 HD2 0.01 0.08 0.04 -0.04 3.68 3.77 1yusA1 PRO 47 HD3 -0.02 0.32 -0.38 -0.04 3.65 3.53 1yusA1 HIS 48 H 0.07 0.12 -0.87 -0.55 8.41 7.18 1yusA1 HIS 48 HA -0.02 0.18 0.67 -0.75 4.63 4.70 1yusA1 HIS 48 HB2 -0.02 0.02 0.03 -0.04 3.26 3.25 1yusA1 HIS 48 HB3 -0.02 -0.10 0.07 -0.04 3.20 3.10 1yusA1 HIS 48 HD2 -0.02 -0.09 -0.13 -0.04 6.97 6.69 1yusA1 HIS 48 HE1 -0.01 0.21 0.19 -0.04 7.75 8.09 1yusA1 LEU 49 H 0.03 0.10 -0.04 -0.55 8.37 7.91 1yusA1 LEU 49 HA -0.07 0.19 0.32 -0.75 4.35 4.03 1yusA1 LEU 49 HB2 -0.02 0.05 -0.29 -0.04 1.64 1.33 1yusA1 LEU 49 HB3 0.02 -0.21 0.03 -0.04 1.64 1.43 1yusA1 LEU 49 HG -0.09 0.16 0.13 -0.04 1.64 1.79 1yusA1 LEU 49 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1yusA1 LEU 49 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1yusA1 LEU 50 H 0.02 0.06 0.15 -0.55 8.37 8.05 1yusA1 LEU 50 HA -0.01 -0.11 0.41 -0.75 4.35 3.89 1yusA1 LEU 50 HB2 -0.02 0.21 -0.14 -0.04 1.64 1.65 1yusA1 LEU 50 HB3 -0.03 -0.02 0.21 -0.04 1.64 1.75 1yusA1 LEU 50 HG -0.03 0.24 0.11 -0.04 1.64 1.91 1yusA1 LEU 50 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.83 1yusA1 LEU 50 HD23 -0.00 -0.05 0.13 -0.04 0.89 0.93 1yusA1 LYS 51 H 0.00 -0.00 -0.01 -0.55 8.42 7.86 1yusA1 LYS 51 HA -0.01 0.20 0.49 -0.75 4.32 4.25 1yusA1 LYS 51 HB2 -0.00 0.05 -0.02 -0.04 1.87 1.85 1yusA1 LYS 51 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 1yusA1 LYS 51 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1yusA1 LYS 51 HG3 0.00 -0.24 -0.03 -0.04 1.46 1.16 1yusA1 LYS 51 HD2 0.00 0.15 -0.19 -0.04 1.69 1.61 1yusA1 LYS 51 HD3 0.00 -0.01 -0.58 -0.04 1.68 1.04 1yusA1 LYS 51 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1yusA1 LYS 51 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1yusA1 ASP 52 H -0.00 -0.05 -0.16 -0.55 8.40 7.63 1yusA1 ASP 52 HA -0.00 -0.08 0.30 -0.75 4.63 4.09 1yusA1 ASP 52 HB2 -0.01 0.21 -0.34 -0.04 2.71 2.53 1yusA1 ASP 52 HB3 -0.01 -0.10 -0.05 -0.04 2.70 2.50 1yusA1 VAL 53 H 0.00 0.17 0.19 -0.55 8.24 8.05 1yusA1 VAL 53 HA 0.00 0.11 0.75 -0.75 4.13 4.24 1yusA1 VAL 53 HB 0.00 0.20 -0.24 -0.04 2.12 2.04 1yusA1 VAL 53 HG13 0.00 0.01 -0.03 -0.04 0.97 0.92 1yusA1 VAL 53 HG23 0.00 0.00 0.05 -0.04 0.95 0.97 1yusA1 GLY 54 H 0.01 0.21 0.12 -0.55 8.43 8.22 1yusA1 GLY 54 HA2 0.01 0.10 0.42 -0.51 4.01 4.02 1yusA1 GLY 54 HA3 0.01 0.23 0.37 -0.51 4.01 4.11 1yusA1 SER 55 H 0.01 0.66 0.22 -0.55 8.46 8.81 1yusA1 SER 55 HA 0.02 0.09 0.73 -0.75 4.49 4.58 1yusA1 SER 55 HB2 0.02 0.19 0.08 -0.04 3.95 4.19 1yusA1 SER 55 HB3 0.02 -0.03 0.11 -0.04 3.93 3.99 1yusA1 LEU 56 H 0.01 0.08 -0.58 -0.55 8.37 7.33 1yusA1 LEU 56 HA 0.01 0.12 0.45 -0.75 4.35 4.18 1yusA1 LEU 56 HB2 0.00 -0.07 -0.28 -0.04 1.64 1.25 1yusA1 LEU 56 HB3 0.01 -0.18 -0.32 -0.04 1.64 1.11 1yusA1 LEU 56 HG 0.00 0.30 -0.13 -0.04 1.64 1.77 1yusA1 LEU 56 HD13 0.01 -0.02 -0.30 -0.04 0.93 0.57 1yusA1 LEU 56 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1yusA1 ASP 57 H 0.01 -0.04 -0.38 -0.55 8.40 7.44 1yusA1 ASP 57 HA 0.01 0.06 0.19 -0.75 4.63 4.14 1yusA1 ASP 57 HB2 0.01 0.20 0.13 -0.04 2.71 3.02 1yusA1 ASP 57 HB3 0.01 0.05 0.03 -0.04 2.70 2.74 1yusA1 GLU 58 H 0.02 0.37 -0.17 -0.55 8.60 8.27 1yusA1 GLU 58 HA 0.02 0.02 0.42 -0.75 4.29 4.00 1yusA1 GLU 58 HB2 0.02 0.10 0.12 -0.04 2.09 2.29 1yusA1 GLU 58 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 1yusA1 GLU 58 HG2 0.01 -0.01 0.04 -0.04 2.34 2.35 1yusA1 GLU 58 HG3 0.01 0.15 0.11 -0.04 2.34 2.58 1yusA1 LYS 59 H 0.03 0.59 -0.26 -0.55 8.42 8.23 1yusA1 LYS 59 HA 0.05 -0.00 0.39 -0.75 4.32 4.00 1yusA1 LYS 59 HB2 0.04 0.08 0.23 -0.04 1.87 2.18 1yusA1 LYS 59 HB3 0.08 -0.04 -0.01 -0.04 1.79 1.77 1yusA1 LYS 59 HG2 0.08 -0.06 0.01 -0.04 1.46 1.44 1yusA1 LYS 59 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 1yusA1 LYS 59 HD2 0.07 0.04 0.09 -0.04 1.69 1.86 1yusA1 LYS 59 HD3 0.04 -0.07 -0.13 -0.04 1.68 1.48 1yusA1 LYS 59 HE2 0.05 -0.05 -0.04 -0.04 2.99 2.91 1yusA1 LYS 59 HE3 0.17 -0.04 -0.03 -0.04 2.99 3.04 1yusA1 MET 60 H 0.03 0.73 0.05 -0.55 8.47 8.73 1yusA1 MET 60 HA 0.03 -0.02 0.32 -0.75 4.52 4.09 1yusA1 MET 60 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 1yusA1 MET 60 HB3 0.02 0.07 0.03 -0.04 2.03 2.11 1yusA1 MET 60 HG2 0.01 0.01 -0.21 -0.04 2.63 2.40 1yusA1 MET 60 HG3 0.01 -0.03 -0.01 -0.04 2.56 2.50 1yusA1 MET 60 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1yusA1 LYS 61 H 0.02 0.51 -0.30 -0.55 8.42 8.10 1yusA1 LYS 61 HA 0.02 0.01 0.45 -0.75 4.32 4.04 1yusA1 LYS 61 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 1yusA1 LYS 61 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1yusA1 LYS 61 HG2 0.02 0.25 0.22 -0.04 1.46 1.90 1yusA1 LYS 61 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 1yusA1 LYS 61 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1yusA1 LYS 61 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1yusA1 LYS 61 HE2 0.01 -0.10 -0.32 -0.04 2.99 2.55 1yusA1 LYS 61 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 1yusA1 SER 62 H 0.02 0.55 -0.01 -0.55 8.46 8.48 1yusA1 SER 62 HA 0.02 -0.04 0.39 -0.75 4.49 4.10 1yusA1 SER 62 HB2 0.03 0.07 0.15 -0.04 3.95 4.16 1yusA1 SER 62 HB3 0.02 -0.09 0.03 -0.04 3.93 3.85 1yusA1 LEU 63 H 0.04 0.73 -0.28 -0.55 8.37 8.32 1yusA1 LEU 63 HA 0.05 -0.03 0.45 -0.75 4.35 4.06 1yusA1 LEU 63 HB2 0.05 0.12 0.03 -0.04 1.64 1.80 1yusA1 LEU 63 HB3 0.06 -0.12 -0.08 -0.04 1.64 1.46 1yusA1 LEU 63 HG 0.14 -0.03 -0.23 -0.04 1.64 1.49 1yusA1 LEU 63 HD13 0.11 0.03 -0.15 -0.04 0.93 0.88 1yusA1 LEU 63 HD23 0.10 -0.01 -0.23 -0.04 0.89 0.70 1yusA1 ASP 64 H 0.03 0.68 0.02 -0.55 8.40 8.59 1yusA1 ASP 64 HA 0.02 -0.07 0.34 -0.75 4.63 4.17 1yusA1 ASP 64 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 1yusA1 ASP 64 HB3 0.02 0.08 0.23 -0.04 2.70 2.99 1yusA1 VAL 65 H 0.02 0.61 -0.20 -0.55 8.24 8.12 1yusA1 VAL 65 HA 0.01 -0.02 0.31 -0.75 4.13 3.68 1yusA1 VAL 65 HB 0.02 0.18 0.13 -0.04 2.12 2.40 1yusA1 VAL 65 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 1yusA1 VAL 65 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 1yusA1 ASN 66 H 0.02 0.30 -0.10 -0.55 8.53 8.20 1yusA1 ASN 66 HA 0.02 0.13 0.65 -0.75 4.76 4.80 1yusA1 ASN 66 HB2 0.01 0.01 0.10 -0.04 2.88 2.97 1yusA1 ASN 66 HB3 0.01 -0.11 0.22 -0.04 2.79 2.87 1yusA1 ASN 66 HD21 0.01 -0.04 -0.09 -0.04 7.03 6.87 1yusA1 ASN 66 HD22 0.01 0.01 -0.04 -0.04 7.74 7.67 1yusA1 GLN 67 H 0.03 0.50 0.01 -0.55 8.47 8.46 1yusA1 GLN 67 HA 0.05 0.05 0.37 -0.75 4.36 4.08 1yusA1 GLN 67 HB2 0.05 -0.42 0.11 -0.04 2.15 1.86 1yusA1 GLN 67 HB3 0.05 0.19 0.08 -0.04 2.02 2.30 1yusA1 GLN 67 HG2 0.03 -0.03 -0.15 -0.04 2.40 2.21 1yusA1 GLN 67 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.33 1yusA1 GLN 67 HE21 0.03 0.29 0.02 -0.04 6.97 7.26 1yusA1 GLN 67 HE22 0.02 0.49 0.08 -0.04 7.69 8.24 1yusA1 ASP 68 H 0.03 0.12 -0.28 -0.55 8.40 7.72 1yusA1 ASP 68 HA 0.03 -0.01 0.48 -0.75 4.63 4.37 1yusA1 ASP 68 HB2 0.02 -0.00 0.09 -0.04 2.71 2.78 1yusA1 ASP 68 HB3 0.02 0.02 0.03 -0.04 2.70 2.72 1yusA1 SER 69 H 0.02 0.44 -0.26 -0.55 8.46 8.11 1yusA1 SER 69 HA 0.02 -0.03 0.41 -0.75 4.49 4.13 1yusA1 SER 69 HB2 0.02 0.11 0.10 -0.04 3.95 4.13 1yusA1 SER 69 HB3 0.01 0.00 0.09 -0.04 3.93 4.00 1yusA1 GLU 70 H 0.02 0.05 0.19 -0.55 8.60 8.31 1yusA1 GLU 70 HA 0.04 0.06 0.64 -0.75 4.29 4.27 1yusA1 GLU 70 HB2 0.02 -0.06 0.10 -0.04 2.09 2.10 1yusA1 GLU 70 HB3 0.03 0.15 0.03 -0.04 1.99 2.16 1yusA1 GLU 70 HG2 0.04 -0.01 -0.10 -0.04 2.34 2.23 1yusA1 GLU 70 HG3 0.03 -0.03 0.03 -0.04 2.34 2.32 1yusA1 LEU 71 H 0.05 0.68 0.30 -0.55 8.37 8.85 1yusA1 LEU 71 HA -0.00 0.10 0.72 -0.75 4.35 4.42 1yusA1 LEU 71 HB2 0.03 0.00 -0.19 -0.04 1.64 1.44 1yusA1 LEU 71 HB3 0.08 0.03 -0.09 -0.04 1.64 1.62 1yusA1 LEU 71 HG 0.00 -0.02 -0.04 -0.04 1.64 1.54 1yusA1 LEU 71 HD13 -0.14 0.00 -0.09 -0.04 0.93 0.66 1yusA1 LEU 71 HD23 -0.38 -0.00 -0.10 -0.04 0.89 0.36 1yusA1 LYS 72 H -0.02 0.13 0.15 -0.55 8.42 8.13 1yusA1 LYS 72 HA 0.01 0.19 0.40 -0.75 4.32 4.16 1yusA1 LYS 72 HB2 -0.14 -0.10 0.01 -0.04 1.87 1.60 1yusA1 LYS 72 HB3 -0.16 0.01 0.08 -0.04 1.79 1.68 1yusA1 LYS 72 HG2 -0.03 0.37 -0.09 -0.04 1.46 1.67 1yusA1 LYS 72 HG3 -0.03 -0.08 -0.56 -0.04 1.46 0.75 1yusA1 LYS 72 HD2 -0.08 -0.07 -0.05 -0.04 1.69 1.44 1yusA1 LYS 72 HD3 -0.08 0.01 -0.00 -0.04 1.68 1.57 1yusA1 LYS 72 HE2 -0.02 0.11 -0.02 -0.04 2.99 3.02 1yusA1 LYS 72 HE3 -0.03 0.01 -0.11 -0.04 2.99 2.82 1yusA1 PHE 73 H -0.04 0.29 0.07 -0.55 8.34 8.11 1yusA1 PHE 73 HA 0.10 0.08 0.15 -0.75 4.62 4.20 1yusA1 PHE 73 HB2 -0.24 0.07 0.04 -0.04 3.15 2.98 1yusA1 PHE 73 HB3 -0.91 0.06 0.12 -0.04 3.06 2.29 1yusA1 PHE 73 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.09 1yusA1 PHE 73 HE2 -0.15 0.04 -0.02 -0.04 7.38 7.22 1yusA1 PHE 73 HZ -0.10 0.04 -0.01 -0.04 7.32 7.21 1yusA1 ASN 74 H -0.76 0.11 -0.21 -0.55 8.53 7.12 1yusA1 ASN 74 HA 0.05 0.10 0.45 -0.75 4.76 4.61 1yusA1 ASN 74 HB2 -0.19 0.06 0.01 -0.04 2.88 2.72 1yusA1 ASN 74 HB3 -0.59 0.04 0.07 -0.04 2.79 2.28 1yusA1 ASN 74 HD21 -0.12 0.05 -0.15 -0.04 7.03 6.77 1yusA1 ASN 74 HD22 -0.15 0.02 -0.03 -0.04 7.74 7.54 1yusA1 GLU 75 H -0.05 0.14 -0.18 -0.55 8.60 7.96 1yusA1 GLU 75 HA 0.01 0.08 0.47 -0.75 4.29 4.10 1yusA1 GLU 75 HB2 -0.03 -0.05 0.18 -0.04 2.09 2.15 1yusA1 GLU 75 HB3 -0.05 0.06 0.01 -0.04 1.99 1.97 1yusA1 GLU 75 HG2 -0.04 0.09 0.02 -0.04 2.34 2.38 1yusA1 GLU 75 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.23 1yusA1 TYR 76 H 0.14 0.56 -0.04 -0.55 8.29 8.39 1yusA1 TYR 76 HA -0.51 0.01 0.33 -0.75 4.56 3.63 1yusA1 TYR 76 HB2 0.00 -0.05 -0.06 -0.04 3.06 2.92 1yusA1 TYR 76 HB3 0.31 0.07 0.04 -0.04 2.98 3.37 1yusA1 TYR 76 HD2 0.13 0.02 -0.14 -0.04 7.15 7.11 1yusA1 TYR 76 HE2 -0.11 0.02 -0.07 -0.04 6.85 6.65 1yusA1 TRP 77 H 0.60 0.55 -0.35 -0.55 7.97 8.22 1yusA1 TRP 77 HA 0.22 0.01 0.26 -0.75 4.62 4.35 1yusA1 TRP 77 HB2 0.23 0.15 0.22 -0.04 3.23 3.80 1yusA1 TRP 77 HB3 0.10 -0.05 0.19 -0.04 3.23 3.44 1yusA1 TRP 77 HD1 0.08 -0.01 -0.15 -0.04 7.22 7.09 1yusA1 TRP 77 HE1 0.09 -0.00 -0.04 -0.04 10.20 10.21 1yusA1 TRP 77 HE3 0.42 0.08 -0.06 -0.04 7.59 7.98 1yusA1 TRP 77 HZ2 0.09 -0.01 -0.01 -0.04 7.44 7.47 1yusA1 TRP 77 HZ3 0.07 -0.01 -0.03 -0.04 7.13 7.12 1yusA1 TRP 77 HH2 0.07 0.01 0.10 -0.04 7.19 7.33 1yusA1 ARG 78 H 0.31 0.36 0.08 -0.55 8.46 8.66 1yusA1 ARG 78 HA 0.17 -0.02 0.46 -0.75 4.34 4.20 1yusA1 ARG 78 HB2 0.07 -0.03 0.08 -0.04 1.90 1.98 1yusA1 ARG 78 HB3 0.12 0.01 0.16 -0.04 1.80 2.04 1yusA1 ARG 78 HG2 0.08 0.12 0.19 -0.04 1.67 2.03 1yusA1 ARG 78 HG3 0.04 0.09 0.08 -0.04 1.67 1.85 1yusA1 ARG 78 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 1yusA1 ARG 78 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1yusA1 LEU 79 H 0.01 0.58 -0.37 -0.55 8.37 8.04 1yusA1 LEU 79 HA 0.03 -0.04 0.32 -0.75 4.35 3.91 1yusA1 LEU 79 HB2 -0.27 0.12 0.05 -0.04 1.64 1.50 1yusA1 LEU 79 HB3 0.03 -0.04 -0.06 -0.04 1.64 1.53 1yusA1 LEU 79 HG 0.05 -0.05 -0.02 -0.04 1.64 1.58 1yusA1 LEU 79 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.79 1yusA1 LEU 79 HD23 -0.14 -0.02 -0.14 -0.04 0.89 0.56 1yusA1 ILE 80 H -0.13 0.74 0.01 -0.55 8.25 8.31 1yusA1 ILE 80 HA -0.02 0.06 0.82 -0.75 4.18 4.29 1yusA1 ILE 80 HB -0.18 -0.05 0.10 -0.04 1.89 1.72 1yusA1 ILE 80 HG12 -0.38 0.20 0.13 -0.04 1.49 1.41 1yusA1 ILE 80 HG13 -0.21 -0.05 -0.22 -0.04 1.21 0.69 1yusA1 ILE 80 HG23 -0.52 0.05 0.00 -0.04 0.93 0.42 1yusA1 ILE 80 HD13 -0.35 -0.02 -0.04 -0.04 0.88 0.44 1yusA1 GLY 81 H -0.03 0.65 -0.03 -0.55 8.43 8.48 1yusA1 GLY 81 HA2 0.01 0.01 0.41 -0.51 4.01 3.92 1yusA1 GLY 81 HA3 0.06 0.05 0.34 -0.51 4.01 3.96 1yusA1 GLU 82 H 0.04 0.83 0.04 -0.55 8.60 8.95 1yusA1 GLU 82 HA 0.02 -0.02 0.45 -0.75 4.29 4.00 1yusA1 GLU 82 HB2 0.04 0.20 0.14 -0.04 2.09 2.43 1yusA1 GLU 82 HB3 0.03 -0.08 -0.03 -0.04 1.99 1.88 1yusA1 GLU 82 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1yusA1 GLU 82 HG3 0.03 -0.06 0.06 -0.04 2.34 2.33 1yusA1 LEU 83 H 0.01 0.29 -0.63 -0.55 8.37 7.48 1yusA1 LEU 83 HA -0.00 -0.13 0.45 -0.75 4.35 3.91 1yusA1 LEU 83 HB2 -0.03 -0.09 0.11 -0.04 1.64 1.60 1yusA1 LEU 83 HB3 -0.01 0.13 0.28 -0.04 1.64 1.99 1yusA1 LEU 83 HG -0.05 0.10 0.02 -0.04 1.64 1.68 1yusA1 LEU 83 HD13 -0.03 -0.05 -0.03 -0.04 0.93 0.77 1yusA1 LEU 83 HD23 -0.09 -0.02 0.04 -0.04 0.89 0.78 1yusA1 ALA 84 H -0.02 0.63 0.12 -0.55 8.40 8.58 1yusA1 ALA 84 HA -0.02 0.02 0.44 -0.75 4.34 4.03 1yusA1 ALA 84 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1yusA1 LYS 85 H 0.01 0.51 -0.37 -0.55 8.42 8.02 1yusA1 LYS 85 HA 0.01 0.04 0.48 -0.75 4.32 4.09 1yusA1 LYS 85 HB2 0.02 -0.05 0.04 -0.04 1.87 1.84 1yusA1 LYS 85 HB3 0.02 0.08 0.17 -0.04 1.79 2.02 1yusA1 LYS 85 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 1yusA1 LYS 85 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 1yusA1 LYS 85 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1yusA1 LYS 85 HD3 0.01 0.05 -0.30 -0.04 1.68 1.40 1yusA1 LYS 85 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1yusA1 LYS 85 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1yusA1 GLU 86 H 0.01 0.49 0.04 -0.55 8.60 8.59 1yusA1 GLU 86 HA 0.01 0.03 0.69 -0.75 4.29 4.26 1yusA1 GLU 86 HB2 -0.00 0.14 0.33 -0.04 2.09 2.52 1yusA1 GLU 86 HB3 0.00 -0.26 0.17 -0.04 1.99 1.86 1yusA1 GLU 86 HG2 0.01 -0.29 0.09 -0.04 2.34 2.10 1yusA1 GLU 86 HG3 0.01 0.23 0.06 -0.04 2.34 2.60 1yusA1 ILE 87 H -0.00 0.65 0.11 -0.55 8.25 8.46 1yusA1 ILE 87 HA 0.01 0.04 0.54 -0.75 4.18 4.02 1yusA1 ILE 87 HB 0.01 -0.15 0.19 -0.04 1.89 1.89 1yusA1 ILE 87 HG12 0.03 -0.18 0.10 -0.04 1.49 1.40 1yusA1 ILE 87 HG13 0.05 -0.13 0.14 -0.04 1.21 1.24 1yusA1 ILE 87 HG23 -0.00 0.06 0.13 -0.04 0.93 1.08 1yusA1 ILE 87 HD13 0.07 0.05 -0.15 -0.04 0.88 0.81 1yusA1 ARG 88 H 0.01 0.38 0.09 -0.55 8.46 8.39 1yusA1 ARG 88 HA 0.00 0.20 0.43 -0.75 4.34 4.21 1yusA1 ARG 88 HB2 0.01 -0.07 0.22 -0.04 1.90 2.01 1yusA1 ARG 88 HB3 0.01 -0.03 0.16 -0.04 1.80 1.89 1yusA1 ARG 88 HG2 0.01 0.07 0.01 -0.04 1.67 1.72 1yusA1 ARG 88 HG3 0.01 0.22 -0.08 -0.04 1.67 1.77 1yusA1 ARG 88 HD2 0.01 -0.08 0.06 -0.04 3.22 3.16 1yusA1 ARG 88 HD3 0.01 0.02 0.11 -0.04 3.22 3.31 1yusA1 LYS 89 H 0.00 0.55 0.12 -0.55 8.42 8.53 1yusA1 LYS 89 HA 0.04 0.03 0.33 -0.75 4.32 3.97 1yusA1 LYS 89 HB2 -0.08 -0.07 0.14 -0.04 1.87 1.82 1yusA1 LYS 89 HB3 0.01 -0.01 0.08 -0.04 1.79 1.84 1yusA1 LYS 89 HG2 -0.06 -0.03 -0.04 -0.04 1.46 1.29 1yusA1 LYS 89 HG3 -0.16 -0.06 0.02 -0.04 1.46 1.22 1yusA1 LYS 89 HD2 -0.02 -0.01 0.15 -0.04 1.69 1.76 1yusA1 LYS 89 HD3 -0.03 0.12 0.23 -0.04 1.68 1.97 1yusA1 LYS 89 HE2 -0.04 0.01 0.07 -0.04 2.99 2.99 1yusA1 LYS 89 HE3 -0.06 -0.05 0.03 -0.04 2.99 2.87 1yusA1 LYS 90 H 0.02 0.31 0.23 -0.55 8.42 8.43 1yusA1 LYS 90 HA -0.01 0.04 0.32 -0.75 4.32 3.91 1yusA1 LYS 90 HB2 0.01 0.12 -0.31 -0.04 1.87 1.65 1yusA1 LYS 90 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1yusA1 LYS 90 HG2 0.00 -0.13 0.14 -0.04 1.46 1.43 1yusA1 LYS 90 HG3 -0.00 0.17 0.25 -0.04 1.46 1.84 1yusA1 LYS 90 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1yusA1 LYS 90 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 1yusA1 LYS 90 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 1yusA1 LYS 90 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1yusA1 LYS 91 H 0.00 0.19 0.10 -0.55 8.42 8.15 1yusA1 LYS 91 HA 0.01 0.05 0.40 -0.75 4.32 4.03 1yusA1 LYS 91 HB2 0.03 0.11 0.01 -0.04 1.87 1.97 1yusA1 LYS 91 HB3 0.02 0.05 -0.01 -0.04 1.79 1.81 1yusA1 LYS 91 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1yusA1 LYS 91 HG3 0.01 -0.04 -0.15 -0.04 1.46 1.24 1yusA1 LYS 91 HD2 0.02 0.04 -0.07 -0.04 1.69 1.64 1yusA1 LYS 91 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1yusA1 LYS 91 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1yusA1 LYS 91 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 1yusA1 ASP 92 H 0.03 0.60 0.32 -0.55 8.40 8.80 1yusA1 ASP 92 HA 0.01 0.09 0.65 -0.75 4.63 4.63 1yusA1 ASP 92 HB2 0.03 0.03 -0.07 -0.04 2.71 2.65 1yusA1 ASP 92 HB3 0.02 0.05 -0.32 -0.04 2.70 2.41 1yusA1 LEU 93 H -0.02 0.16 -0.09 -0.55 8.37 7.87 1yusA1 LEU 93 HA -0.11 0.19 0.04 -0.75 4.35 3.71 1yusA1 LEU 93 HB2 -0.11 0.03 0.00 -0.04 1.64 1.51 1yusA1 LEU 93 HB3 -0.09 -0.08 0.14 -0.04 1.64 1.57 1yusA1 LEU 93 HG -0.20 0.01 -0.03 -0.04 1.64 1.38 1yusA1 LEU 93 HD13 -0.74 0.02 -0.00 -0.04 0.93 0.16 1yusA1 LEU 93 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.70 1yusA1 LYS 94 H -0.05 0.10 0.11 -0.55 8.42 8.03 1yusA1 LYS 94 HA -0.02 0.20 0.38 -0.75 4.32 4.13 1yusA1 LYS 94 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.85 1yusA1 LYS 94 HB3 -0.02 0.06 0.06 -0.04 1.79 1.85 1yusA1 LYS 94 HG2 -0.03 0.09 0.02 -0.04 1.46 1.49 1yusA1 LYS 94 HG3 -0.08 -0.08 -0.05 -0.04 1.46 1.22 1yusA1 LYS 94 HD2 -0.04 0.04 -0.00 -0.04 1.69 1.65 1yusA1 LYS 94 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.57 1yusA1 LYS 94 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1yusA1 LYS 94 HE3 -0.02 0.04 0.00 -0.04 2.99 2.97 1yusA1 ILE 95 H 0.00 -0.05 -0.49 -0.55 8.25 7.16 1yusA1 ILE 95 HA 0.01 0.10 0.50 -0.75 4.18 4.04 1yusA1 ILE 95 HB 0.02 -0.04 -0.28 -0.04 1.89 1.55 1yusA1 ILE 95 HG12 0.00 0.05 -0.02 -0.04 1.49 1.48 1yusA1 ILE 95 HG13 0.00 -0.11 -0.06 -0.04 1.21 1.00 1yusA1 ILE 95 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1yusA1 ILE 95 HD13 0.00 0.00 -0.01 -0.04 0.88 0.84 1yusA1 ARG 96 H 0.08 0.41 -0.58 -0.55 8.46 7.82 1yusA1 ARG 96 HA 0.15 0.13 0.42 -0.75 4.34 4.28 1yusA1 ARG 96 HB2 0.04 0.08 -0.40 -0.04 1.90 1.57 1yusA1 ARG 96 HB3 0.02 -0.15 0.16 -0.04 1.80 1.79 1yusA1 ARG 96 HG2 0.07 0.03 0.04 -0.04 1.67 1.78 1yusA1 ARG 96 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 1yusA1 ARG 96 HD2 -0.01 -0.08 -0.04 -0.04 3.22 3.05 1yusA1 ARG 96 HD3 -0.02 0.02 -0.09 -0.04 3.22 3.09 1yusA1 LYS 97 H 0.02 0.56 0.02 -0.55 8.42 8.47 1yusA1 LYS 97 HA 0.01 0.08 0.43 -0.75 4.32 4.09 1yusA1 LYS 97 HB2 -0.02 0.20 -0.13 -0.04 1.87 1.89 1yusA1 LYS 97 HB3 -0.01 -0.15 0.05 -0.04 1.79 1.65 1yusA1 LYS 97 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 1yusA1 LYS 97 HG3 -0.02 0.00 0.01 -0.04 1.46 1.41 1yusA1 LYS 97 HD2 -0.01 -0.06 -0.13 -0.04 1.69 1.46 1yusA1 LYS 97 HD3 -0.00 0.01 -0.30 -0.04 1.68 1.35 1yusA1 LYS 97 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1yusA1 LYS 97 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1yusA1 LYS 98 H 0.00 0.07 0.11 -0.55 8.42 8.05 1yusA1 LYS 98 HA 0.01 0.11 0.04 -0.75 4.32 3.72 1yusA1 LYS 98 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.85 1yusA1 LYS 98 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 1yusA1 LYS 98 HG2 0.00 0.03 0.23 -0.04 1.46 1.69 1yusA1 LYS 98 HG3 0.00 0.07 -0.01 -0.04 1.46 1.49 1yusA1 LYS 98 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1yusA1 LYS 98 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 1yusA1 LYS 98 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 1yusA1 LYS 98 HE3 0.00 0.01 0.02 -0.04 2.99 2.97