============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 23 1.000 -5.282 -18.170 -0.669 -99.200 -91.000 PHE 25 1.000 -0.989 -15.099 1.025 -99.200 -91.000 HIS 67 0.900 -6.577 -9.811 9.904 -99.200 -91.000 HIS 88 0.900 -1.097 1.548 -4.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujvA1 GLY 1 HA2 0.00 -0.08 0.17 -0.51 4.01 3.59 1ujvA1 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 1ujvA1 SER 2 H 0.00 -0.07 0.09 -0.55 8.46 7.94 1ujvA1 SER 2 HA 0.00 0.21 0.85 -0.75 4.49 4.80 1ujvA1 SER 2 HB2 0.00 -0.00 -0.05 -0.04 3.95 3.86 1ujvA1 SER 2 HB3 0.00 -0.07 0.15 -0.04 3.93 3.97 1ujvA1 SER 3 H 0.00 -0.03 0.15 -0.55 8.46 8.04 1ujvA1 SER 3 HA 0.00 0.03 0.24 -0.75 4.49 4.01 1ujvA1 SER 3 HB2 0.00 0.17 0.07 -0.04 3.95 4.15 1ujvA1 SER 3 HB3 0.00 -0.08 0.19 -0.04 3.93 4.00 1ujvA1 GLY 4 H 0.00 0.02 0.22 -0.55 8.43 8.12 1ujvA1 GLY 4 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 1ujvA1 GLY 4 HA3 0.00 0.17 0.73 -0.51 4.01 4.40 1ujvA1 SER 5 H 0.00 0.23 0.30 -0.55 8.46 8.45 1ujvA1 SER 5 HA 0.00 0.13 0.17 -0.75 4.49 4.04 1ujvA1 SER 5 HB2 0.00 0.04 0.20 -0.04 3.95 4.15 1ujvA1 SER 5 HB3 0.00 0.07 0.06 -0.04 3.93 4.02 1ujvA1 SER 6 H 0.00 0.28 0.21 -0.55 8.46 8.41 1ujvA1 SER 6 HA 0.00 0.19 0.78 -0.75 4.49 4.71 1ujvA1 SER 6 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 1ujvA1 SER 6 HB3 0.00 -0.01 0.08 -0.04 3.93 3.97 1ujvA1 GLY 7 H 0.00 0.22 0.02 -0.55 8.43 8.13 1ujvA1 GLY 7 HA2 0.01 0.02 0.49 -0.51 4.01 4.01 1ujvA1 GLY 7 HA3 0.01 0.11 0.34 -0.51 4.01 3.96 1ujvA1 GLN 8 H 0.01 0.30 0.23 -0.55 8.47 8.46 1ujvA1 GLN 8 HA 0.00 0.13 0.84 -0.75 4.36 4.58 1ujvA1 GLN 8 HB2 -0.00 0.07 0.10 -0.04 2.15 2.27 1ujvA1 GLN 8 HB3 0.00 0.02 -0.20 -0.04 2.02 1.80 1ujvA1 GLN 8 HG2 -0.00 -0.01 -0.06 -0.04 2.40 2.29 1ujvA1 GLN 8 HG3 -0.00 -0.06 0.04 -0.04 2.39 2.33 1ujvA1 GLN 8 HE21 -0.01 0.01 -0.33 -0.04 6.97 6.60 1ujvA1 GLN 8 HE22 -0.01 0.00 -0.22 -0.04 7.69 7.42 1ujvA1 ALA 9 H -0.01 0.22 0.23 -0.55 8.40 8.29 1ujvA1 ALA 9 HA -0.02 0.18 0.66 -0.75 4.34 4.40 1ujvA1 ALA 9 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.34 1ujvA1 GLU 10 H -0.06 0.35 0.07 -0.55 8.60 8.42 1ujvA1 GLU 10 HA -0.04 0.09 0.79 -0.75 4.29 4.37 1ujvA1 GLU 10 HB2 -0.03 -0.03 -0.13 -0.04 2.09 1.86 1ujvA1 GLU 10 HB3 -0.03 0.00 0.10 -0.04 1.99 2.02 1ujvA1 GLU 10 HG2 -0.02 0.00 0.01 -0.04 2.34 2.29 1ujvA1 GLU 10 HG3 -0.02 0.03 0.12 -0.04 2.34 2.43 1ujvA1 LEU 11 H -0.05 0.12 0.09 -0.55 8.37 7.98 1ujvA1 LEU 11 HA -0.11 0.15 0.55 -0.75 4.35 4.19 1ujvA1 LEU 11 HB2 -0.05 -0.04 -0.01 -0.04 1.64 1.49 1ujvA1 LEU 11 HB3 -0.08 0.16 -0.05 -0.04 1.64 1.63 1ujvA1 LEU 11 HG -0.07 -0.01 -0.10 -0.04 1.64 1.42 1ujvA1 LEU 11 HD13 -0.41 -0.00 0.00 -0.04 0.93 0.48 1ujvA1 LEU 11 HD23 -0.10 0.02 -0.27 -0.04 0.89 0.50 1ujvA1 MET 12 H -0.07 0.28 0.19 -0.55 8.47 8.33 1ujvA1 MET 12 HA -0.03 0.10 0.29 -0.75 4.52 4.12 1ujvA1 MET 12 HB2 -0.04 -0.06 0.09 -0.04 2.15 2.10 1ujvA1 MET 12 HB3 -0.03 0.11 -0.09 -0.04 2.03 1.97 1ujvA1 MET 12 HG2 -0.04 0.05 -0.09 -0.04 2.63 2.51 1ujvA1 MET 12 HG3 -0.05 -0.04 0.01 -0.04 2.56 2.44 1ujvA1 MET 12 HE3 -0.03 0.00 -0.04 -0.04 2.10 1.99 1ujvA1 THR 13 H -0.02 0.20 0.29 -0.55 8.28 8.19 1ujvA1 THR 13 HA -0.02 0.27 1.09 -0.75 4.39 4.97 1ujvA1 THR 13 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 1ujvA1 THR 13 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.06 1ujvA1 LEU 14 H -0.02 0.76 0.41 -0.55 8.37 8.97 1ujvA1 LEU 14 HA -0.02 0.12 0.64 -0.75 4.35 4.33 1ujvA1 LEU 14 HB2 -0.05 -0.06 -0.13 -0.04 1.64 1.35 1ujvA1 LEU 14 HB3 -0.04 0.12 -0.01 -0.04 1.64 1.66 1ujvA1 LEU 14 HG -0.04 -0.03 -0.49 -0.04 1.64 1.04 1ujvA1 LEU 14 HD13 -0.07 -0.02 -0.25 -0.04 0.93 0.55 1ujvA1 LEU 14 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.83 1ujvA1 THR 15 H -0.00 0.29 0.19 -0.55 8.28 8.21 1ujvA1 THR 15 HA 0.03 0.21 1.14 -0.75 4.39 5.01 1ujvA1 THR 15 HB 0.02 0.01 0.06 -0.04 4.32 4.38 1ujvA1 THR 15 HG23 0.04 0.00 0.01 -0.04 1.22 1.23 1ujvA1 ILE 16 H 0.10 0.65 0.43 -0.55 8.25 8.88 1ujvA1 ILE 16 HA 0.12 0.13 0.70 -0.75 4.18 4.38 1ujvA1 ILE 16 HB 0.37 0.14 0.11 -0.04 1.89 2.46 1ujvA1 ILE 16 HG12 0.04 -0.02 -0.15 -0.04 1.49 1.32 1ujvA1 ILE 16 HG13 0.29 -0.02 -0.14 -0.04 1.21 1.30 1ujvA1 ILE 16 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.66 1ujvA1 ILE 16 HD13 -0.27 -0.01 -0.16 -0.04 0.88 0.40 1ujvA1 VAL 17 H 0.26 0.42 0.18 -0.55 8.24 8.55 1ujvA1 VAL 17 HA 0.08 0.38 0.89 -0.75 4.13 4.74 1ujvA1 VAL 17 HB 0.06 0.01 0.04 -0.04 2.12 2.19 1ujvA1 VAL 17 HG13 -0.01 0.00 -0.34 -0.04 0.97 0.58 1ujvA1 VAL 17 HG23 0.05 -0.01 -0.30 -0.04 0.95 0.65 1ujvA1 LYS 18 H -0.18 0.53 0.11 -0.55 8.42 8.32 1ujvA1 LYS 18 HA -1.04 0.01 0.54 -0.75 4.32 3.07 1ujvA1 LYS 18 HB2 -0.91 0.09 -0.01 -0.04 1.87 1.00 1ujvA1 LYS 18 HB3 -0.37 0.09 0.32 -0.04 1.79 1.80 1ujvA1 LYS 18 HG2 -0.48 -0.17 -0.15 -0.04 1.46 0.62 1ujvA1 LYS 18 HG3 -1.57 -0.08 -0.07 -0.04 1.46 -0.30 1ujvA1 LYS 18 HD2 -0.26 0.02 -0.21 -0.04 1.69 1.19 1ujvA1 LYS 18 HD3 -0.22 0.00 -0.42 -0.04 1.68 1.01 1ujvA1 LYS 18 HE2 -0.17 -0.24 -0.03 -0.04 2.99 2.51 1ujvA1 LYS 18 HE3 -0.03 0.07 -0.01 -0.04 2.99 2.98 1ujvA1 GLY 19 H -0.17 0.29 0.20 -0.55 8.43 8.20 1ujvA1 GLY 19 HA2 -0.07 0.09 0.14 -0.51 4.01 3.66 1ujvA1 GLY 19 HA3 -0.06 0.00 0.29 -0.51 4.01 3.74 1ujvA1 ALA 20 H -0.09 -0.04 -0.03 -0.55 8.40 7.69 1ujvA1 ALA 20 HA -0.07 0.21 0.58 -0.75 4.34 4.30 1ujvA1 ALA 20 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1ujvA1 GLN 21 H -0.04 0.11 0.11 -0.55 8.47 8.09 1ujvA1 GLN 21 HA -0.03 0.10 0.30 -0.75 4.36 3.98 1ujvA1 GLN 21 HB2 -0.02 -0.02 0.08 -0.04 2.15 2.15 1ujvA1 GLN 21 HB3 -0.02 0.07 0.12 -0.04 2.02 2.16 1ujvA1 GLN 21 HG2 -0.01 0.04 0.05 -0.04 2.40 2.43 1ujvA1 GLN 21 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.30 1ujvA1 GLN 21 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 1ujvA1 GLN 21 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1ujvA1 GLY 22 H -0.11 0.01 -1.02 -0.55 8.43 6.77 1ujvA1 GLY 22 HA2 -0.14 0.08 0.22 -0.51 4.01 3.66 1ujvA1 GLY 22 HA3 -0.01 0.15 0.65 -0.51 4.01 4.28 1ujvA1 PHE 23 H -0.32 -0.10 -0.05 -0.55 8.34 7.32 1ujvA1 PHE 23 HA -0.02 -0.03 0.44 -0.75 4.62 4.25 1ujvA1 PHE 23 HB2 -0.63 0.24 0.14 -0.04 3.15 2.85 1ujvA1 PHE 23 HB3 -0.03 -0.04 0.13 -0.04 3.06 3.08 1ujvA1 PHE 23 HD2 -0.00 0.13 -0.33 -0.04 7.28 7.04 1ujvA1 PHE 23 HE2 0.03 0.09 -0.24 -0.04 7.38 7.22 1ujvA1 PHE 23 HZ 0.03 0.03 -0.14 -0.04 7.32 7.20 1ujvA1 GLY 24 H 0.28 0.26 0.07 -0.55 8.43 8.50 1ujvA1 GLY 24 HA2 0.06 0.24 0.72 -0.51 4.01 4.52 1ujvA1 GLY 24 HA3 0.12 -0.06 0.37 -0.51 4.01 3.93 1ujvA1 PHE 25 H -0.10 0.57 -0.23 -0.55 8.34 8.02 1ujvA1 PHE 25 HA 0.03 0.03 0.40 -0.75 4.62 4.33 1ujvA1 PHE 25 HB2 0.01 0.05 0.14 -0.04 3.15 3.31 1ujvA1 PHE 25 HB3 0.03 0.01 0.05 -0.04 3.06 3.11 1ujvA1 PHE 25 HD2 0.02 0.04 -0.27 -0.04 7.28 7.04 1ujvA1 PHE 25 HE2 -0.22 0.02 -0.17 -0.04 7.38 6.97 1ujvA1 PHE 25 HZ -0.47 0.01 -0.17 -0.04 7.32 6.65 1ujvA1 THR 26 H 0.21 0.57 0.34 -0.55 8.28 8.85 1ujvA1 THR 26 HA -0.06 0.26 0.87 -0.75 4.39 4.71 1ujvA1 THR 26 HB 0.04 0.07 0.11 -0.04 4.32 4.50 1ujvA1 THR 26 HG23 0.02 0.04 -0.18 -0.04 1.22 1.06 1ujvA1 ILE 27 H 0.06 0.26 0.23 -0.55 8.25 8.25 1ujvA1 ILE 27 HA 0.13 0.15 1.15 -0.75 4.18 4.85 1ujvA1 ILE 27 HB 0.09 0.06 0.08 -0.04 1.89 2.07 1ujvA1 ILE 27 HG12 -0.03 0.01 0.00 -0.04 1.49 1.43 1ujvA1 ILE 27 HG13 0.12 -0.03 -0.18 -0.04 1.21 1.07 1ujvA1 ILE 27 HG23 0.13 0.01 -0.29 -0.04 0.93 0.75 1ujvA1 ILE 27 HD13 -0.18 0.01 -0.12 -0.04 0.88 0.54 1ujvA1 ALA 28 H 0.10 0.69 0.32 -0.55 8.40 8.97 1ujvA1 ALA 28 HA 0.06 0.09 0.76 -0.75 4.34 4.50 1ujvA1 ALA 28 HB3 0.03 0.04 -0.11 -0.04 1.41 1.34 1ujvA1 ASP 29 H -0.02 0.15 0.14 -0.55 8.40 8.12 1ujvA1 ASP 29 HA 0.08 0.09 0.73 -0.75 4.63 4.77 1ujvA1 ASP 29 HB2 0.05 -0.06 0.13 -0.04 2.71 2.79 1ujvA1 ASP 29 HB3 -0.10 -0.05 0.19 -0.04 2.70 2.69 1ujvA1 SER 30 H 0.03 0.52 0.32 -0.55 8.46 8.78 1ujvA1 SER 30 HA 0.00 0.17 0.76 -0.75 4.49 4.66 1ujvA1 SER 30 HB2 0.00 0.00 0.10 -0.04 3.95 4.02 1ujvA1 SER 30 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 1ujvA1 PRO 31 HA -0.00 0.10 0.45 -0.51 4.44 4.48 1ujvA1 PRO 31 HB2 -0.01 0.05 0.04 -0.04 2.28 2.31 1ujvA1 PRO 31 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1ujvA1 PRO 31 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 1ujvA1 PRO 31 HG3 -0.01 0.04 0.07 -0.04 2.03 2.10 1ujvA1 PRO 31 HD2 -0.00 0.11 0.20 -0.04 3.68 3.94 1ujvA1 PRO 31 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 1ujvA1 THR 32 H -0.01 0.04 -0.52 -0.55 8.28 7.25 1ujvA1 THR 32 HA -0.03 0.16 0.63 -0.75 4.39 4.40 1ujvA1 THR 32 HB -0.06 0.01 0.07 -0.04 4.32 4.29 1ujvA1 THR 32 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 1ujvA1 GLY 33 H 0.00 0.27 -0.12 -0.55 8.43 8.04 1ujvA1 GLY 33 HA2 0.01 0.18 0.39 -0.51 4.01 4.08 1ujvA1 GLY 33 HA3 0.00 0.23 0.85 -0.51 4.01 4.59 1ujvA1 GLN 34 H 0.02 0.25 0.20 -0.55 8.47 8.40 1ujvA1 GLN 34 HA 0.06 0.18 0.88 -0.75 4.36 4.73 1ujvA1 GLN 34 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 1ujvA1 GLN 34 HB3 0.05 -0.01 0.03 -0.04 2.02 2.06 1ujvA1 GLN 34 HG2 0.02 0.13 -0.02 -0.04 2.40 2.49 1ujvA1 GLN 34 HG3 -0.02 -0.03 -0.04 -0.04 2.39 2.25 1ujvA1 GLN 34 HE21 0.05 0.23 -0.14 -0.04 6.97 7.06 1ujvA1 GLN 34 HE22 0.08 -0.06 -0.08 -0.04 7.69 7.60 1ujvA1 ARG 35 H 0.06 0.59 0.39 -0.55 8.46 8.95 1ujvA1 ARG 35 HA 0.02 0.30 0.76 -0.75 4.34 4.67 1ujvA1 ARG 35 HB2 0.03 -0.04 -0.09 -0.04 1.90 1.76 1ujvA1 ARG 35 HB3 0.02 -0.01 -0.07 -0.04 1.80 1.70 1ujvA1 ARG 35 HG2 0.01 0.08 -0.28 -0.04 1.67 1.44 1ujvA1 ARG 35 HG3 0.01 -0.04 -0.44 -0.04 1.67 1.16 1ujvA1 ARG 35 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.05 1ujvA1 ARG 35 HD3 0.01 0.20 -0.01 -0.04 3.22 3.37 1ujvA1 VAL 36 H 0.01 0.38 0.07 -0.55 8.24 8.15 1ujvA1 VAL 36 HA 0.13 0.21 0.71 -0.75 4.13 4.43 1ujvA1 VAL 36 HB -0.02 -0.20 0.14 -0.04 2.12 1.99 1ujvA1 VAL 36 HG13 0.01 0.02 -0.23 -0.04 0.97 0.73 1ujvA1 VAL 36 HG23 -0.15 0.03 -0.07 -0.04 0.95 0.71 1ujvA1 LYS 37 H 0.12 0.61 0.20 -0.55 8.42 8.80 1ujvA1 LYS 37 HA 0.04 0.12 0.60 -0.75 4.32 4.33 1ujvA1 LYS 37 HB2 0.06 0.04 -0.35 -0.04 1.87 1.58 1ujvA1 LYS 37 HB3 0.08 -0.08 -0.35 -0.04 1.79 1.40 1ujvA1 LYS 37 HG2 0.04 0.03 -0.10 -0.04 1.46 1.39 1ujvA1 LYS 37 HG3 0.05 -0.02 -0.23 -0.04 1.46 1.21 1ujvA1 LYS 37 HD2 0.03 -0.00 -0.20 -0.04 1.69 1.47 1ujvA1 LYS 37 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 1ujvA1 LYS 37 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1ujvA1 LYS 37 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.89 1ujvA1 GLN 38 H 0.11 0.22 0.12 -0.55 8.47 8.38 1ujvA1 GLN 38 HA 0.05 0.13 0.59 -0.75 4.36 4.37 1ujvA1 GLN 38 HB2 0.04 0.12 -0.27 -0.04 2.15 1.99 1ujvA1 GLN 38 HB3 0.06 -0.06 -0.12 -0.04 2.02 1.86 1ujvA1 GLN 38 HG2 0.05 0.13 -0.29 -0.04 2.40 2.25 1ujvA1 GLN 38 HG3 0.04 -0.03 0.08 -0.04 2.39 2.43 1ujvA1 GLN 38 HE21 0.03 0.10 -0.02 -0.04 6.97 7.04 1ujvA1 GLN 38 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.62 1ujvA1 ILE 39 H 0.05 0.22 0.11 -0.55 8.25 8.08 1ujvA1 ILE 39 HA 0.18 0.10 0.95 -0.75 4.18 4.65 1ujvA1 ILE 39 HB 0.03 0.03 0.07 -0.04 1.89 1.97 1ujvA1 ILE 39 HG12 -0.04 0.05 -0.02 -0.04 1.49 1.44 1ujvA1 ILE 39 HG13 -0.01 -0.13 -0.14 -0.04 1.21 0.89 1ujvA1 ILE 39 HG23 0.06 0.03 -0.18 -0.04 0.93 0.80 1ujvA1 ILE 39 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.62 1ujvA1 LEU 40 H 0.14 0.64 0.29 -0.55 8.37 8.90 1ujvA1 LEU 40 HA 0.05 0.16 0.74 -0.75 4.35 4.55 1ujvA1 LEU 40 HB2 0.07 -0.03 -0.21 -0.04 1.64 1.42 1ujvA1 LEU 40 HB3 0.04 0.00 0.03 -0.04 1.64 1.68 1ujvA1 LEU 40 HG 0.08 -0.04 -0.40 -0.04 1.64 1.24 1ujvA1 LEU 40 HD13 0.03 0.01 -0.16 -0.04 0.93 0.77 1ujvA1 LEU 40 HD23 0.04 0.04 -0.25 -0.04 0.89 0.69 1ujvA1 ASP 41 H 0.11 0.32 0.13 -0.55 8.40 8.42 1ujvA1 ASP 41 HA 0.05 0.09 0.57 -0.75 4.63 4.59 1ujvA1 ASP 41 HB2 0.06 0.14 -0.05 -0.04 2.71 2.81 1ujvA1 ASP 41 HB3 0.10 -0.07 0.23 -0.04 2.70 2.92 1ujvA1 ILE 42 H 0.04 0.24 0.08 -0.55 8.25 8.05 1ujvA1 ILE 42 HA 0.03 0.14 0.39 -0.75 4.18 3.98 1ujvA1 ILE 42 HB 0.02 -0.03 0.16 -0.04 1.89 2.00 1ujvA1 ILE 42 HG12 0.01 0.06 0.01 -0.04 1.49 1.54 1ujvA1 ILE 42 HG13 0.02 -0.05 0.00 -0.04 1.21 1.15 1ujvA1 ILE 42 HG23 0.01 0.03 -0.07 -0.04 0.93 0.86 1ujvA1 ILE 42 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 1ujvA1 GLN 43 H 0.03 0.12 -0.03 -0.55 8.47 8.04 1ujvA1 GLN 43 HA 0.03 0.14 0.48 -0.75 4.36 4.26 1ujvA1 GLN 43 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 1ujvA1 GLN 43 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1ujvA1 GLN 43 HG2 0.02 0.05 0.03 -0.04 2.40 2.46 1ujvA1 GLN 43 HG3 0.02 -0.08 0.02 -0.04 2.39 2.31 1ujvA1 GLN 43 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 1ujvA1 GLN 43 HE22 0.01 0.02 0.00 -0.04 7.69 7.69 1ujvA1 GLY 44 H 0.08 0.08 -0.83 -0.55 8.43 7.21 1ujvA1 GLY 44 HA2 0.13 0.12 0.74 -0.51 4.01 4.48 1ujvA1 GLY 44 HA3 0.17 -0.08 0.34 -0.51 4.01 3.93 1ujvA1 CYS 45 H 0.08 0.45 -0.27 -0.55 8.50 8.21 1ujvA1 CYS 45 HA 0.05 0.12 0.61 -0.75 4.58 4.61 1ujvA1 CYS 45 HB2 -0.29 -0.06 0.10 -0.04 2.97 2.68 1ujvA1 CYS 45 HB3 -0.06 0.01 -0.17 -0.04 2.97 2.71 1ujvA1 PRO 46 HA -0.00 -0.01 0.32 -0.51 4.44 4.24 1ujvA1 PRO 46 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 1ujvA1 PRO 46 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1ujvA1 PRO 46 HG2 0.02 0.12 0.16 -0.04 2.03 2.29 1ujvA1 PRO 46 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1ujvA1 PRO 46 HD2 0.05 0.14 0.11 -0.04 3.68 3.94 1ujvA1 PRO 46 HD3 0.05 0.11 -0.03 -0.04 3.65 3.74 1ujvA1 GLY 47 H -0.02 0.14 0.30 -0.55 8.43 8.30 1ujvA1 GLY 47 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.80 1ujvA1 GLY 47 HA3 -0.03 0.13 0.74 -0.51 4.01 4.34 1ujvA1 LEU 48 H -0.08 0.59 0.09 -0.55 8.37 8.43 1ujvA1 LEU 48 HA -0.11 0.04 0.59 -0.75 4.35 4.11 1ujvA1 LEU 48 HB2 -0.22 0.09 0.04 -0.04 1.64 1.51 1ujvA1 LEU 48 HB3 -0.18 0.02 0.12 -0.04 1.64 1.56 1ujvA1 LEU 48 HG -0.23 -0.21 -0.06 -0.04 1.64 1.10 1ujvA1 LEU 48 HD13 -0.26 0.01 -0.09 -0.04 0.93 0.54 1ujvA1 LEU 48 HD23 -0.86 0.00 -0.08 -0.04 0.89 -0.09 1ujvA1 CYS 49 H -0.07 0.14 0.14 -0.55 8.50 8.15 1ujvA1 CYS 49 HA -0.03 0.17 0.68 -0.75 4.58 4.65 1ujvA1 CYS 49 HB2 -0.03 0.01 0.06 -0.04 2.97 2.96 1ujvA1 CYS 49 HB3 -0.02 0.02 0.15 -0.04 2.97 3.08 1ujvA1 GLU 50 H -0.07 -0.02 -0.04 -0.55 8.60 7.92 1ujvA1 GLU 50 HA -0.03 -0.05 0.28 -0.75 4.29 3.73 1ujvA1 GLU 50 HB2 -0.01 0.20 -0.08 -0.04 2.09 2.16 1ujvA1 GLU 50 HB3 0.00 0.10 0.03 -0.04 1.99 2.09 1ujvA1 GLU 50 HG2 0.01 -0.05 -0.17 -0.04 2.34 2.08 1ujvA1 GLU 50 HG3 -0.03 -0.04 -0.17 -0.04 2.34 2.06 1ujvA1 GLY 51 H 0.00 0.38 0.13 -0.55 8.43 8.40 1ujvA1 GLY 51 HA2 0.01 0.11 0.38 -0.51 4.01 3.99 1ujvA1 GLY 51 HA3 -0.00 0.06 0.42 -0.51 4.01 3.98 1ujvA1 ASP 52 H -0.03 -0.01 -0.96 -0.55 8.40 6.86 1ujvA1 ASP 52 HA 0.00 0.15 0.46 -0.75 4.63 4.49 1ujvA1 ASP 52 HB2 -0.06 -0.15 -0.06 -0.04 2.71 2.40 1ujvA1 ASP 52 HB3 -0.03 0.02 -0.07 -0.04 2.70 2.58 1ujvA1 LEU 53 H 0.02 0.16 0.18 -0.55 8.37 8.19 1ujvA1 LEU 53 HA 0.01 0.26 0.43 -0.75 4.35 4.30 1ujvA1 LEU 53 HB2 0.02 0.04 0.08 -0.04 1.64 1.74 1ujvA1 LEU 53 HB3 0.09 -0.18 0.23 -0.04 1.64 1.73 1ujvA1 LEU 53 HG -0.06 -0.05 -0.04 -0.04 1.64 1.46 1ujvA1 LEU 53 HD13 -0.01 0.07 -0.12 -0.04 0.93 0.83 1ujvA1 LEU 53 HD23 -0.01 0.04 -0.28 -0.04 0.89 0.60 1ujvA1 ILE 54 H 0.01 0.78 0.28 -0.55 8.25 8.77 1ujvA1 ILE 54 HA 0.00 -0.00 0.52 -0.75 4.18 3.95 1ujvA1 ILE 54 HB 0.01 0.02 0.09 -0.04 1.89 1.98 1ujvA1 ILE 54 HG12 -0.01 -0.00 -0.14 -0.04 1.49 1.30 1ujvA1 ILE 54 HG13 0.00 -0.01 -0.20 -0.04 1.21 0.96 1ujvA1 ILE 54 HG23 -0.00 -0.00 -0.29 -0.04 0.93 0.60 1ujvA1 ILE 54 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.63 1ujvA1 VAL 55 H 0.01 0.40 0.36 -0.55 8.24 8.46 1ujvA1 VAL 55 HA 0.03 0.09 0.77 -0.75 4.13 4.26 1ujvA1 VAL 55 HB 0.04 0.08 0.00 -0.04 2.12 2.19 1ujvA1 VAL 55 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.87 1ujvA1 VAL 55 HG23 0.13 0.04 -0.22 -0.04 0.95 0.86 1ujvA1 GLU 56 H 0.01 0.53 0.37 -0.55 8.60 8.95 1ujvA1 GLU 56 HA 0.01 0.34 1.04 -0.75 4.29 4.92 1ujvA1 GLU 56 HB2 0.00 -0.05 0.01 -0.04 2.09 2.01 1ujvA1 GLU 56 HB3 0.00 -0.08 -0.11 -0.04 1.99 1.77 1ujvA1 GLU 56 HG2 0.01 0.10 -0.31 -0.04 2.34 2.10 1ujvA1 GLU 56 HG3 0.01 -0.08 -0.50 -0.04 2.34 1.73 1ujvA1 ILE 57 H 0.00 0.62 0.18 -0.55 8.25 8.50 1ujvA1 ILE 57 HA 0.00 0.15 0.83 -0.75 4.18 4.41 1ujvA1 ILE 57 HB 0.00 0.00 0.05 -0.04 1.89 1.91 1ujvA1 ILE 57 HG12 -0.02 0.03 -0.07 -0.04 1.49 1.38 1ujvA1 ILE 57 HG13 -0.01 -0.06 -0.40 -0.04 1.21 0.69 1ujvA1 ILE 57 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 1ujvA1 ILE 57 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 1ujvA1 ASN 58 H 0.02 0.79 0.29 -0.55 8.53 9.08 1ujvA1 ASN 58 HA 0.02 0.04 0.39 -0.75 4.76 4.45 1ujvA1 ASN 58 HB2 0.02 0.09 -0.00 -0.04 2.88 2.95 1ujvA1 ASN 58 HB3 0.02 0.03 0.21 -0.04 2.79 3.01 1ujvA1 ASN 58 HD21 0.04 0.05 -0.09 -0.04 7.03 6.99 1ujvA1 ASN 58 HD22 0.07 0.06 0.01 -0.04 7.74 7.84 1ujvA1 GLN 59 H 0.01 0.05 -0.39 -0.55 8.47 7.60 1ujvA1 GLN 59 HA 0.01 -0.03 0.15 -0.75 4.36 3.73 1ujvA1 GLN 59 HB2 0.01 0.20 -0.00 -0.04 2.15 2.31 1ujvA1 GLN 59 HB3 0.01 -0.02 0.11 -0.04 2.02 2.07 1ujvA1 GLN 59 HG2 0.00 -0.01 -0.08 -0.04 2.40 2.28 1ujvA1 GLN 59 HG3 0.01 -0.11 -0.33 -0.04 2.39 1.92 1ujvA1 GLN 59 HE21 0.01 -0.04 -0.10 -0.04 6.97 6.80 1ujvA1 GLN 59 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 1ujvA1 GLN 60 H 0.01 0.54 -0.49 -0.55 8.47 7.99 1ujvA1 GLN 60 HA 0.01 0.08 0.77 -0.75 4.36 4.46 1ujvA1 GLN 60 HB2 0.01 0.05 0.08 -0.04 2.15 2.25 1ujvA1 GLN 60 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1ujvA1 GLN 60 HG2 0.00 0.02 -0.26 -0.04 2.40 2.12 1ujvA1 GLN 60 HG3 0.01 -0.04 0.06 -0.04 2.39 2.38 1ujvA1 GLN 60 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1ujvA1 GLN 60 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1ujvA1 ASN 61 H 0.01 0.17 0.13 -0.55 8.53 8.29 1ujvA1 ASN 61 HA 0.01 0.10 0.53 -0.75 4.76 4.65 1ujvA1 ASN 61 HB2 0.01 0.06 0.13 -0.04 2.88 3.03 1ujvA1 ASN 61 HB3 0.01 -0.00 0.17 -0.04 2.79 2.92 1ujvA1 ASN 61 HD21 0.01 -0.06 0.09 -0.04 7.03 7.02 1ujvA1 ASN 61 HD22 0.01 0.03 0.02 -0.04 7.74 7.77 1ujvA1 VAL 62 H 0.01 0.66 0.34 -0.55 8.24 8.70 1ujvA1 VAL 62 HA 0.00 0.05 0.64 -0.75 4.13 4.07 1ujvA1 VAL 62 HB -0.00 -0.05 -0.01 -0.04 2.12 2.01 1ujvA1 VAL 62 HG13 0.00 0.06 -0.37 -0.04 0.97 0.62 1ujvA1 VAL 62 HG23 0.00 0.00 -0.42 -0.04 0.95 0.49 1ujvA1 GLN 63 H 0.01 0.11 0.17 -0.55 8.47 8.22 1ujvA1 GLN 63 HA 0.01 0.23 0.69 -0.75 4.36 4.53 1ujvA1 GLN 63 HB2 0.01 -0.10 0.19 -0.04 2.15 2.20 1ujvA1 GLN 63 HB3 0.00 0.05 -0.05 -0.04 2.02 1.99 1ujvA1 GLN 63 HG2 0.02 -0.01 0.22 -0.04 2.40 2.59 1ujvA1 GLN 63 HG3 0.02 -0.04 0.07 -0.04 2.39 2.40 1ujvA1 GLN 63 HE21 0.00 0.13 0.28 -0.04 6.97 7.34 1ujvA1 GLN 63 HE22 -0.03 0.57 0.29 -0.04 7.69 8.48 1ujvA1 ASN 64 H 0.01 0.05 -0.09 -0.55 8.53 7.95 1ujvA1 ASN 64 HA 0.00 0.16 0.39 -0.75 4.76 4.56 1ujvA1 ASN 64 HB2 0.00 -0.01 0.03 -0.04 2.88 2.86 1ujvA1 ASN 64 HB3 0.00 -0.01 -0.05 -0.04 2.79 2.69 1ujvA1 ASN 64 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.90 1ujvA1 ASN 64 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 1ujvA1 LEU 65 H 0.01 -0.00 -0.66 -0.55 8.37 7.17 1ujvA1 LEU 65 HA 0.01 -0.05 0.48 -0.75 4.35 4.04 1ujvA1 LEU 65 HB2 0.00 0.21 0.04 -0.04 1.64 1.86 1ujvA1 LEU 65 HB3 0.00 -0.01 -0.09 -0.04 1.64 1.50 1ujvA1 LEU 65 HG 0.00 -0.06 0.03 -0.04 1.64 1.58 1ujvA1 LEU 65 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1ujvA1 LEU 65 HD23 0.00 0.05 -0.07 -0.04 0.89 0.83 1ujvA1 SER 66 H 0.02 0.07 0.17 -0.55 8.46 8.17 1ujvA1 SER 66 HA 0.04 0.19 0.50 -0.75 4.49 4.47 1ujvA1 SER 66 HB2 0.03 -0.13 0.06 -0.04 3.95 3.87 1ujvA1 SER 66 HB3 0.04 -0.03 0.12 -0.04 3.93 4.03 1ujvA1 HIS 67 H 0.13 0.20 0.14 -0.55 8.41 8.33 1ujvA1 HIS 67 HA 0.00 0.12 0.32 -0.75 4.63 4.32 1ujvA1 HIS 67 HB2 0.00 0.06 0.13 -0.04 3.26 3.41 1ujvA1 HIS 67 HB3 0.00 -0.04 0.15 -0.04 3.20 3.28 1ujvA1 HIS 67 HD2 0.00 -0.02 -0.16 -0.04 6.97 6.75 1ujvA1 HIS 67 HE1 0.00 0.10 -0.15 -0.04 7.75 7.66 1ujvA1 THR 68 H 0.13 0.11 -0.15 -0.55 8.28 7.82 1ujvA1 THR 68 HA 0.01 0.10 0.26 -0.75 4.39 4.01 1ujvA1 THR 68 HB 0.03 0.03 -0.01 -0.04 4.32 4.33 1ujvA1 THR 68 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 1ujvA1 GLU 69 H 0.01 0.16 -0.40 -0.55 8.60 7.82 1ujvA1 GLU 69 HA -0.01 0.07 0.32 -0.75 4.29 3.92 1ujvA1 GLU 69 HB2 0.00 0.14 0.07 -0.04 2.09 2.26 1ujvA1 GLU 69 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 1ujvA1 GLU 69 HG2 0.01 -0.11 0.03 -0.04 2.34 2.23 1ujvA1 GLU 69 HG3 0.01 -0.12 0.10 -0.04 2.34 2.30 1ujvA1 VAL 70 H -0.05 0.44 -0.24 -0.55 8.24 7.85 1ujvA1 VAL 70 HA -0.03 0.03 0.34 -0.75 4.13 3.72 1ujvA1 VAL 70 HB -0.11 0.11 0.09 -0.04 2.12 2.17 1ujvA1 VAL 70 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.73 1ujvA1 VAL 70 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.84 1ujvA1 VAL 71 H -0.17 0.56 -0.09 -0.55 8.24 7.99 1ujvA1 VAL 71 HA -0.11 0.04 0.39 -0.75 4.13 3.69 1ujvA1 VAL 71 HB -0.12 0.08 0.10 -0.04 2.12 2.14 1ujvA1 VAL 71 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 1ujvA1 VAL 71 HG23 -0.44 0.02 -0.04 -0.04 0.95 0.45 1ujvA1 ASP 72 H -0.04 0.45 -0.32 -0.55 8.40 7.93 1ujvA1 ASP 72 HA -0.01 0.04 0.36 -0.75 4.63 4.27 1ujvA1 ASP 72 HB2 -0.01 0.11 0.18 -0.04 2.71 2.95 1ujvA1 ASP 72 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 1ujvA1 ILE 73 H -0.01 0.48 -0.11 -0.55 8.25 8.06 1ujvA1 ILE 73 HA 0.01 0.02 0.40 -0.75 4.18 3.86 1ujvA1 ILE 73 HB -0.00 0.10 0.14 -0.04 1.89 2.08 1ujvA1 ILE 73 HG12 0.01 -0.03 0.01 -0.04 1.49 1.43 1ujvA1 ILE 73 HG13 -0.00 0.07 0.09 -0.04 1.21 1.33 1ujvA1 ILE 73 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 1ujvA1 ILE 73 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.68 1ujvA1 LEU 74 H 0.00 0.51 -0.21 -0.55 8.37 8.12 1ujvA1 LEU 74 HA 0.15 -0.01 0.39 -0.75 4.35 4.12 1ujvA1 LEU 74 HB2 0.01 0.11 0.06 -0.04 1.64 1.78 1ujvA1 LEU 74 HB3 0.19 -0.04 -0.02 -0.04 1.64 1.74 1ujvA1 LEU 74 HG -0.04 0.09 -0.02 -0.04 1.64 1.64 1ujvA1 LEU 74 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.56 1ujvA1 LEU 74 HD23 -0.22 -0.03 -0.12 -0.04 0.89 0.49 1ujvA1 LYS 75 H 0.02 0.24 -0.50 -0.55 8.42 7.63 1ujvA1 LYS 75 HA 0.02 0.04 0.60 -0.75 4.32 4.23 1ujvA1 LYS 75 HB2 0.01 0.08 0.20 -0.04 1.87 2.12 1ujvA1 LYS 75 HB3 0.00 -0.07 0.01 -0.04 1.79 1.69 1ujvA1 LYS 75 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 1ujvA1 LYS 75 HG3 0.00 0.10 -0.01 -0.04 1.46 1.51 1ujvA1 LYS 75 HD2 -0.01 -0.06 -0.11 -0.04 1.69 1.47 1ujvA1 LYS 75 HD3 -0.01 -0.05 -0.15 -0.04 1.68 1.43 1ujvA1 LYS 75 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1ujvA1 LYS 75 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.84 1ujvA1 ASP 76 H 0.02 0.51 0.02 -0.55 8.40 8.40 1ujvA1 ASP 76 HA 0.01 -0.04 0.38 -0.75 4.63 4.22 1ujvA1 ASP 76 HB2 0.02 0.13 0.19 -0.04 2.71 3.01 1ujvA1 ASP 76 HB3 0.02 -0.07 0.01 -0.04 2.70 2.61 1ujvA1 CYS 77 H 0.06 0.27 -0.40 -0.55 8.50 7.88 1ujvA1 CYS 77 HA 0.05 -0.05 0.28 -0.75 4.58 4.10 1ujvA1 CYS 77 HB2 0.15 0.21 0.01 -0.04 2.97 3.30 1ujvA1 CYS 77 HB3 0.13 0.01 -0.05 -0.04 2.97 3.01 1ujvA1 PRO 78 HA -0.03 0.06 0.53 -0.51 4.44 4.49 1ujvA1 PRO 78 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 1ujvA1 PRO 78 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 1ujvA1 PRO 78 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1ujvA1 PRO 78 HG3 0.01 -0.00 0.10 -0.04 2.03 2.09 1ujvA1 PRO 78 HD2 0.03 0.07 0.18 -0.04 3.68 3.93 1ujvA1 PRO 78 HD3 0.02 0.14 0.22 -0.04 3.65 3.98 1ujvA1 ILE 79 H -0.05 0.09 0.24 -0.55 8.25 7.98 1ujvA1 ILE 79 HA -0.16 0.16 0.70 -0.75 4.18 4.12 1ujvA1 ILE 79 HB -0.06 -0.07 0.19 -0.04 1.89 1.91 1ujvA1 ILE 79 HG12 -0.07 0.07 0.12 -0.04 1.49 1.57 1ujvA1 ILE 79 HG13 -0.06 -0.05 0.09 -0.04 1.21 1.16 1ujvA1 ILE 79 HG23 -0.07 0.02 0.01 -0.04 0.93 0.84 1ujvA1 ILE 79 HD13 -0.12 -0.01 0.02 -0.04 0.88 0.73 1ujvA1 GLY 80 H -0.13 0.73 0.24 -0.55 8.43 8.73 1ujvA1 GLY 80 HA2 -0.06 -0.05 0.23 -0.51 4.01 3.62 1ujvA1 GLY 80 HA3 -0.04 0.04 0.29 -0.51 4.01 3.79 1ujvA1 SER 81 H -0.06 0.23 -0.64 -0.55 8.46 7.45 1ujvA1 SER 81 HA -0.01 0.09 0.71 -0.75 4.49 4.53 1ujvA1 SER 81 HB2 -0.01 0.14 -0.09 -0.04 3.95 3.95 1ujvA1 SER 81 HB3 0.00 -0.05 0.10 -0.04 3.93 3.94 1ujvA1 GLU 82 H 0.02 0.07 0.15 -0.55 8.60 8.30 1ujvA1 GLU 82 HA 0.07 0.25 0.75 -0.75 4.29 4.60 1ujvA1 GLU 82 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 1ujvA1 GLU 82 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 1ujvA1 GLU 82 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.30 1ujvA1 GLU 82 HG3 0.05 0.07 -0.00 -0.04 2.34 2.41 1ujvA1 THR 83 H 0.13 0.61 0.42 -0.55 8.28 8.88 1ujvA1 THR 83 HA 0.09 0.08 0.51 -0.75 4.39 4.32 1ujvA1 THR 83 HB 0.37 -0.03 -0.04 -0.04 4.32 4.59 1ujvA1 THR 83 HG23 0.16 -0.01 -0.11 -0.04 1.22 1.22 1ujvA1 SER 84 H 0.05 0.17 0.14 -0.55 8.46 8.28 1ujvA1 SER 84 HA 0.03 0.25 0.95 -0.75 4.49 4.96 1ujvA1 SER 84 HB2 0.02 -0.10 0.17 -0.04 3.95 4.00 1ujvA1 SER 84 HB3 0.01 0.07 0.02 -0.04 3.93 3.99 1ujvA1 LEU 85 H -0.00 0.72 0.39 -0.55 8.37 8.92 1ujvA1 LEU 85 HA -0.01 0.16 1.04 -0.75 4.35 4.79 1ujvA1 LEU 85 HB2 -0.05 0.01 -0.04 -0.04 1.64 1.53 1ujvA1 LEU 85 HB3 -0.05 0.00 -0.13 -0.04 1.64 1.43 1ujvA1 LEU 85 HG -0.03 0.11 0.11 -0.04 1.64 1.80 1ujvA1 LEU 85 HD13 -0.03 0.01 -0.30 -0.04 0.93 0.57 1ujvA1 LEU 85 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 1ujvA1 ILE 86 H -0.01 0.69 0.34 -0.55 8.25 8.71 1ujvA1 ILE 86 HA -0.02 0.34 0.94 -0.75 4.18 4.69 1ujvA1 ILE 86 HB -0.00 -0.14 0.07 -0.04 1.89 1.77 1ujvA1 ILE 86 HG12 -0.01 0.08 -0.43 -0.04 1.49 1.09 1ujvA1 ILE 86 HG13 -0.00 -0.08 -0.22 -0.04 1.21 0.87 1ujvA1 ILE 86 HG23 -0.02 0.03 -0.30 -0.04 0.93 0.60 1ujvA1 ILE 86 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.72 1ujvA1 ILE 87 H -0.03 0.68 0.25 -0.55 8.25 8.60 1ujvA1 ILE 87 HA 0.01 0.25 1.02 -0.75 4.18 4.71 1ujvA1 ILE 87 HB -0.00 -0.06 0.01 -0.04 1.89 1.80 1ujvA1 ILE 87 HG12 -0.05 -0.05 -0.11 -0.04 1.49 1.23 1ujvA1 ILE 87 HG13 -0.04 0.15 0.01 -0.04 1.21 1.30 1ujvA1 ILE 87 HG23 -0.05 -0.02 -0.36 -0.04 0.93 0.46 1ujvA1 ILE 87 HD13 -0.02 -0.02 -0.27 -0.04 0.88 0.52 1ujvA1 HIS 88 H 0.10 0.49 0.28 -0.55 8.41 8.73 1ujvA1 HIS 88 HA -0.01 0.07 0.66 -0.75 4.63 4.59 1ujvA1 HIS 88 HB2 -0.01 0.07 0.09 -0.04 3.26 3.36 1ujvA1 HIS 88 HB3 -0.01 -0.03 0.12 -0.04 3.20 3.23 1ujvA1 HIS 88 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.83 1ujvA1 HIS 88 HE1 -0.00 0.01 -0.10 -0.04 7.75 7.61 1ujvA1 ARG 89 H -0.31 0.35 0.29 -0.55 8.46 8.23 1ujvA1 ARG 89 HA -0.00 0.10 0.47 -0.75 4.34 4.15 1ujvA1 ARG 89 HB2 -0.04 0.03 -0.30 -0.04 1.90 1.56 1ujvA1 ARG 89 HB3 -0.06 0.04 0.00 -0.04 1.80 1.74 1ujvA1 ARG 89 HG2 -0.03 0.03 0.04 -0.04 1.67 1.67 1ujvA1 ARG 89 HG3 -0.02 -0.23 0.18 -0.04 1.67 1.56 1ujvA1 ARG 89 HD2 0.00 0.15 0.19 -0.04 3.22 3.52 1ujvA1 ARG 89 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1ujvA1 GLY 90 H -0.02 0.11 0.12 -0.55 8.43 8.09 1ujvA1 GLY 90 HA2 -0.02 0.01 0.35 -0.51 4.01 3.83 1ujvA1 GLY 90 HA3 -0.04 0.11 0.24 -0.51 4.01 3.80 1ujvA1 SER 91 H 0.00 0.05 0.10 -0.55 8.46 8.06 1ujvA1 SER 91 HA 0.02 0.14 0.67 -0.75 4.49 4.56 1ujvA1 SER 91 HB2 0.02 -0.04 0.15 -0.04 3.95 4.03 1ujvA1 SER 91 HB3 0.02 0.04 -0.00 -0.04 3.93 3.94 1ujvA1 GLY 92 H -0.00 0.13 0.07 -0.55 8.43 8.08 1ujvA1 GLY 92 HA2 -0.00 0.19 0.64 -0.51 4.01 4.32 1ujvA1 GLY 92 HA3 -0.00 0.04 0.19 -0.51 4.01 3.73 1ujvA1 PRO 93 HA -0.01 0.07 0.46 -0.51 4.44 4.46 1ujvA1 PRO 93 HB2 -0.00 -0.00 -0.00 -0.04 2.28 2.23 1ujvA1 PRO 93 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 1ujvA1 PRO 93 HG2 -0.00 0.02 0.15 -0.04 2.03 2.16 1ujvA1 PRO 93 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 1ujvA1 PRO 93 HD2 -0.00 0.11 0.22 -0.04 3.68 3.96 1ujvA1 PRO 93 HD3 -0.01 0.16 0.17 -0.04 3.65 3.94 1ujvA1 SER 94 H -0.00 0.21 0.08 -0.55 8.46 8.19 1ujvA1 SER 94 HA -0.00 -0.01 0.30 -0.75 4.49 4.02 1ujvA1 SER 94 HB2 -0.00 0.01 -0.22 -0.04 3.95 3.70 1ujvA1 SER 94 HB3 -0.00 -0.00 -0.04 -0.04 3.93 3.84 1ujvA1 SER 95 H -0.00 0.14 0.08 -0.55 8.46 8.13 1ujvA1 SER 95 HA -0.00 0.01 0.33 -0.75 4.49 4.07 1ujvA1 SER 95 HB2 -0.00 0.11 -0.11 -0.04 3.95 3.92 1ujvA1 SER 95 HB3 -0.00 0.01 0.15 -0.04 3.93 4.05 1ujvA1 GLY 96 H -0.00 0.15 -0.22 -0.55 8.43 7.80 1ujvA1 GLY 96 HA2 -0.01 0.15 0.37 -0.51 4.01 4.02 1ujvA1 GLY 96 HA3 -0.01 0.12 0.13 -0.51 4.01 3.74