============================================================================= 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. TYR 12 0.840 5.078 -18.332 0.907 -99.200 -91.000 TYR 17 0.840 5.077 -6.093 2.719 -99.200 -91.000 TYR 24 0.840 -11.418 8.419 -8.552 -99.200 -91.000 PHE 26 1.000 -2.334 13.280 -4.022 -99.200 -91.000 PHE 36 1.000 -2.177 7.334 -6.014 -99.200 -91.000 HIS 41 0.900 -1.971 -3.955 -9.359 -99.200 -91.000 TRP 52 1.040 -4.432 11.609 4.802 -99.200 -91.000 TRP6 52 1.020 -3.311 12.706 3.039 -99.200 -91.000 TYR 53 0.840 -5.848 2.809 3.218 -99.200 -91.000 PHE 66 1.000 -1.108 5.889 -1.081 -99.200 -91.000 TYR 70 0.840 -7.289 12.277 -4.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yupA8 GLY 1 HA2 0.00 -0.08 0.19 -0.51 4.01 3.62 2yupA8 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 2yupA8 SER 2 H 0.00 0.09 0.12 -0.55 8.46 8.13 2yupA8 SER 2 HA 0.00 0.23 0.93 -0.75 4.49 4.90 2yupA8 SER 2 HB2 0.00 0.01 0.09 -0.04 3.95 4.00 2yupA8 SER 2 HB3 0.00 0.03 -0.04 -0.04 3.93 3.89 2yupA8 SER 3 H 0.00 0.22 0.18 -0.55 8.46 8.32 2yupA8 SER 3 HA 0.00 0.16 0.86 -0.75 4.49 4.76 2yupA8 SER 3 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 2yupA8 SER 3 HB3 0.00 0.05 -0.18 -0.04 3.93 3.76 2yupA8 GLY 4 H 0.00 0.20 0.16 -0.55 8.43 8.24 2yupA8 GLY 4 HA2 0.00 0.19 0.97 -0.51 4.01 4.66 2yupA8 GLY 4 HA3 0.00 0.01 0.27 -0.51 4.01 3.79 2yupA8 SER 5 H 0.00 0.21 0.04 -0.55 8.46 8.16 2yupA8 SER 5 HA -0.00 0.09 0.69 -0.75 4.49 4.51 2yupA8 SER 5 HB2 0.00 0.07 -0.02 -0.04 3.95 3.95 2yupA8 SER 5 HB3 0.00 0.07 -0.17 -0.04 3.93 3.78 2yupA8 SER 6 H -0.00 0.14 0.10 -0.55 8.46 8.15 2yupA8 SER 6 HA -0.00 0.10 0.67 -0.75 4.49 4.51 2yupA8 SER 6 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 2yupA8 SER 6 HB3 -0.00 0.03 0.07 -0.04 3.93 3.98 2yupA8 GLY 7 H -0.00 0.04 0.16 -0.55 8.43 8.08 2yupA8 GLY 7 HA2 -0.00 0.02 0.28 -0.51 4.01 3.79 2yupA8 GLY 7 HA3 -0.00 0.18 0.73 -0.51 4.01 4.41 2yupA8 LYS 8 H -0.00 0.03 0.20 -0.55 8.42 8.10 2yupA8 LYS 8 HA 0.00 0.26 0.98 -0.75 4.32 4.80 2yupA8 LYS 8 HB2 -0.00 -0.10 0.10 -0.04 1.87 1.83 2yupA8 LYS 8 HB3 0.00 0.15 0.05 -0.04 1.79 1.95 2yupA8 LYS 8 HG2 0.00 0.01 0.00 -0.04 1.46 1.43 2yupA8 LYS 8 HG3 0.00 0.10 -0.03 -0.04 1.46 1.49 2yupA8 LYS 8 HD2 0.00 -0.22 -0.36 -0.04 1.69 1.06 2yupA8 LYS 8 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 2yupA8 LYS 8 HE2 0.00 0.15 0.04 -0.04 2.99 3.14 2yupA8 LYS 8 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2yupA8 PRO 9 HA 0.00 0.05 0.45 -0.51 4.44 4.44 2yupA8 PRO 9 HB2 0.01 0.15 0.03 -0.04 2.28 2.43 2yupA8 PRO 9 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2yupA8 PRO 9 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 2yupA8 PRO 9 HG3 0.01 0.02 0.10 -0.04 2.03 2.11 2yupA8 PRO 9 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 2yupA8 PRO 9 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 2yupA8 PRO 10 HA -0.02 0.07 0.39 -0.51 4.44 4.37 2yupA8 PRO 10 HB2 -0.01 -0.06 -0.03 -0.04 2.28 2.14 2yupA8 PRO 10 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2yupA8 PRO 10 HG2 0.01 0.05 -0.03 -0.04 2.03 2.02 2yupA8 PRO 10 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2yupA8 PRO 10 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 2yupA8 PRO 10 HD3 -0.00 0.16 0.20 -0.04 3.65 3.96 2yupA8 THR 11 H -0.03 -0.04 0.11 -0.55 8.28 7.77 2yupA8 THR 11 HA 0.08 0.26 0.93 -0.75 4.39 4.90 2yupA8 THR 11 HB 0.27 0.02 -0.01 -0.04 4.32 4.56 2yupA8 THR 11 HG23 0.06 0.05 -0.11 -0.04 1.22 1.17 2yupA8 TYR 12 H -0.14 0.03 0.06 -0.55 8.29 7.69 2yupA8 TYR 12 HA 0.01 0.05 0.46 -0.75 4.56 4.33 2yupA8 TYR 12 HB2 0.02 0.04 0.03 -0.04 3.06 3.10 2yupA8 TYR 12 HB3 0.01 0.23 -0.13 -0.04 2.98 3.05 2yupA8 TYR 12 HD2 0.01 0.03 -0.25 -0.04 7.15 6.91 2yupA8 TYR 12 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 2yupA8 GLN 13 H 0.05 0.15 0.08 -0.55 8.47 8.21 2yupA8 GLN 13 HA -0.06 -0.01 0.39 -0.75 4.36 3.93 2yupA8 GLN 13 HB2 0.03 0.06 -0.04 -0.04 2.15 2.15 2yupA8 GLN 13 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 2yupA8 GLN 13 HG2 0.08 -0.06 0.12 -0.04 2.40 2.50 2yupA8 GLN 13 HG3 0.08 0.01 -0.04 -0.04 2.39 2.40 2yupA8 GLN 13 HE21 0.04 0.01 -0.05 -0.04 6.97 6.93 2yupA8 GLN 13 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2yupA8 VAL 14 H -0.07 0.09 0.19 -0.55 8.24 7.91 2yupA8 VAL 14 HA 0.05 0.11 0.43 -0.75 4.13 3.97 2yupA8 VAL 14 HB 0.01 0.01 0.18 -0.04 2.12 2.27 2yupA8 VAL 14 HG13 -0.13 0.02 0.12 -0.04 0.97 0.94 2yupA8 VAL 14 HG23 0.03 -0.00 0.15 -0.04 0.95 1.08 2yupA8 LEU 15 H 0.16 0.58 0.38 -0.55 8.37 8.95 2yupA8 LEU 15 HA 0.34 0.13 0.56 -0.75 4.35 4.62 2yupA8 LEU 15 HB2 0.16 -0.02 0.14 -0.04 1.64 1.88 2yupA8 LEU 15 HB3 0.12 -0.02 0.01 -0.04 1.64 1.72 2yupA8 LEU 15 HG 0.13 -0.02 0.00 -0.04 1.64 1.72 2yupA8 LEU 15 HD13 0.09 -0.01 0.04 -0.04 0.93 1.00 2yupA8 LEU 15 HD23 0.15 -0.01 0.07 -0.04 0.89 1.06 2yupA8 GLU 16 H 0.04 0.21 -0.75 -0.55 8.60 7.55 2yupA8 GLU 16 HA -0.01 0.07 0.44 -0.75 4.29 4.03 2yupA8 GLU 16 HB2 -0.26 0.02 0.17 -0.04 2.09 1.98 2yupA8 GLU 16 HB3 -0.14 0.01 0.09 -0.04 1.99 1.91 2yupA8 GLU 16 HG2 0.01 -0.07 -0.03 -0.04 2.34 2.21 2yupA8 GLU 16 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 2yupA8 TYR 17 H 0.12 0.46 0.41 -0.55 8.29 8.74 2yupA8 TYR 17 HA 0.03 0.12 0.70 -0.75 4.56 4.65 2yupA8 TYR 17 HB2 0.03 -0.02 -0.13 -0.04 3.06 2.90 2yupA8 TYR 17 HB3 0.04 0.13 0.01 -0.04 2.98 3.12 2yupA8 TYR 17 HD2 0.03 -0.01 -0.36 -0.04 7.15 6.78 2yupA8 TYR 17 HE2 0.02 0.02 -0.01 -0.04 6.85 6.85 2yupA8 GLY 18 H 0.19 0.52 0.27 -0.55 8.43 8.87 2yupA8 GLY 18 HA2 0.06 0.24 0.59 -0.51 4.01 4.39 2yupA8 GLY 18 HA3 0.08 -0.06 0.39 -0.51 4.01 3.91 2yupA8 GLU 19 H 0.01 0.41 0.31 -0.55 8.60 8.78 2yupA8 GLU 19 HA -0.01 0.23 1.07 -0.75 4.29 4.83 2yupA8 GLU 19 HB2 0.01 0.10 0.05 -0.04 2.09 2.21 2yupA8 GLU 19 HB3 -0.03 -0.15 0.15 -0.04 1.99 1.91 2yupA8 GLU 19 HG2 -0.09 0.06 0.04 -0.04 2.34 2.31 2yupA8 GLU 19 HG3 0.01 0.04 0.07 -0.04 2.34 2.43 2yupA8 ALA 20 H -0.11 0.35 0.31 -0.55 8.40 8.40 2yupA8 ALA 20 HA -0.16 0.13 0.99 -0.75 4.34 4.55 2yupA8 ALA 20 HB3 -0.16 -0.01 -0.15 -0.04 1.41 1.06 2yupA8 VAL 21 H -0.19 0.54 0.29 -0.55 8.24 8.32 2yupA8 VAL 21 HA -0.28 0.23 0.85 -0.75 4.13 4.17 2yupA8 VAL 21 HB -0.15 -0.03 0.05 -0.04 2.12 1.95 2yupA8 VAL 21 HG13 -0.12 0.01 -0.15 -0.04 0.97 0.67 2yupA8 VAL 21 HG23 -0.32 0.01 -0.27 -0.04 0.95 0.33 2yupA8 ALA 22 H -0.20 0.51 0.05 -0.55 8.40 8.22 2yupA8 ALA 22 HA -0.29 0.04 0.49 -0.75 4.34 3.82 2yupA8 ALA 22 HB3 -0.09 0.01 -0.18 -0.04 1.41 1.11 2yupA8 GLN 23 H -0.00 0.29 0.47 -0.55 8.47 8.68 2yupA8 GLN 23 HA -0.19 0.06 0.60 -0.75 4.36 4.08 2yupA8 GLN 23 HB2 0.05 0.12 -0.02 -0.04 2.15 2.26 2yupA8 GLN 23 HB3 -0.64 -0.02 -0.04 -0.04 2.02 1.28 2yupA8 GLN 23 HG2 -0.07 0.03 -0.03 -0.04 2.40 2.29 2yupA8 GLN 23 HG3 -0.03 0.01 -0.11 -0.04 2.39 2.22 2yupA8 GLN 23 HE21 -0.08 -0.01 -0.07 -0.04 6.97 6.77 2yupA8 GLN 23 HE22 -0.08 -0.01 -0.07 -0.04 7.69 7.49 2yupA8 TYR 24 H 0.31 0.69 0.27 -0.55 8.29 9.00 2yupA8 TYR 24 HA 0.08 0.15 0.95 -0.75 4.56 4.98 2yupA8 TYR 24 HB2 0.06 -0.01 0.06 -0.04 3.06 3.13 2yupA8 TYR 24 HB3 0.02 -0.00 0.07 -0.04 2.98 3.02 2yupA8 TYR 24 HD2 -0.01 0.02 0.00 -0.04 7.15 7.12 2yupA8 TYR 24 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.67 2yupA8 THR 25 H 0.20 0.14 0.15 -0.55 8.28 8.21 2yupA8 THR 25 HA 0.16 0.16 0.63 -0.75 4.39 4.58 2yupA8 THR 25 HB 0.08 -0.01 0.18 -0.04 4.32 4.52 2yupA8 THR 25 HG23 0.01 0.04 -0.02 -0.04 1.22 1.22 2yupA8 PHE 26 H -0.20 0.22 0.31 -0.55 8.34 8.12 2yupA8 PHE 26 HA -0.08 0.12 0.70 -0.75 4.62 4.61 2yupA8 PHE 26 HB2 -0.56 0.02 0.04 -0.04 3.15 2.61 2yupA8 PHE 26 HB3 -1.04 -0.07 0.11 -0.04 3.06 2.01 2yupA8 PHE 26 HD2 -0.98 -0.03 -0.16 -0.04 7.28 6.07 2yupA8 PHE 26 HE2 -0.25 -0.00 -0.13 -0.04 7.38 6.95 2yupA8 PHE 26 HZ 0.01 -0.10 0.02 -0.04 7.32 7.21 2yupA8 LYS 27 H -1.44 0.17 0.15 -0.55 8.42 6.74 2yupA8 LYS 27 HA -0.28 0.15 0.96 -0.75 4.32 4.40 2yupA8 LYS 27 HB2 -0.22 0.04 -0.03 -0.04 1.87 1.62 2yupA8 LYS 27 HB3 -0.42 -0.02 0.16 -0.04 1.79 1.48 2yupA8 LYS 27 HG2 -0.20 0.00 -0.33 -0.04 1.46 0.89 2yupA8 LYS 27 HG3 -0.13 0.00 -0.02 -0.04 1.46 1.26 2yupA8 LYS 27 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.54 2yupA8 LYS 27 HD3 -0.16 -0.01 -0.01 -0.04 1.68 1.46 2yupA8 LYS 27 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.85 2yupA8 LYS 27 HE3 -0.08 -0.03 -0.08 -0.04 2.99 2.75 2yupA8 GLY 28 H -0.12 0.21 0.10 -0.55 8.43 8.08 2yupA8 GLY 28 HA2 -0.03 -0.12 0.39 -0.51 4.01 3.74 2yupA8 GLY 28 HA3 0.17 0.33 0.42 -0.51 4.01 4.43 2yupA8 ASP 29 H 0.05 -0.11 0.16 -0.55 8.40 7.95 2yupA8 ASP 29 HA 0.05 0.23 0.88 -0.75 4.63 5.03 2yupA8 ASP 29 HB2 0.01 -0.02 -0.10 -0.04 2.71 2.57 2yupA8 ASP 29 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.63 2yupA8 LEU 30 H 0.05 -0.12 0.12 -0.55 8.37 7.88 2yupA8 LEU 30 HA 0.03 0.11 0.31 -0.75 4.35 4.06 2yupA8 LEU 30 HB2 0.06 -0.08 0.03 -0.04 1.64 1.62 2yupA8 LEU 30 HB3 0.03 -0.05 0.17 -0.04 1.64 1.75 2yupA8 LEU 30 HG 0.04 -0.06 0.14 -0.04 1.64 1.72 2yupA8 LEU 30 HD13 0.03 0.02 0.04 -0.04 0.93 0.97 2yupA8 LEU 30 HD23 0.02 0.02 0.05 -0.04 0.89 0.94 2yupA8 GLU 31 H 0.03 0.12 0.17 -0.55 8.60 8.37 2yupA8 GLU 31 HA 0.05 0.22 0.48 -0.75 4.29 4.28 2yupA8 GLU 31 HB2 0.02 0.07 0.06 -0.04 2.09 2.19 2yupA8 GLU 31 HB3 0.02 0.07 0.16 -0.04 1.99 2.20 2yupA8 GLU 31 HG2 0.01 -0.00 0.17 -0.04 2.34 2.47 2yupA8 GLU 31 HG3 -0.00 -0.22 0.17 -0.04 2.34 2.24 2yupA8 VAL 32 H 0.02 0.04 -0.04 -0.55 8.24 7.71 2yupA8 VAL 32 HA 0.03 -0.01 0.72 -0.75 4.13 4.11 2yupA8 VAL 32 HB -0.17 0.05 0.05 -0.04 2.12 2.00 2yupA8 VAL 32 HG13 -0.10 0.02 -0.01 -0.04 0.97 0.83 2yupA8 VAL 32 HG23 -0.05 0.00 -0.04 -0.04 0.95 0.82 2yupA8 GLU 33 H 0.09 -0.09 -0.69 -0.55 8.60 7.37 2yupA8 GLU 33 HA 0.30 0.25 0.62 -0.75 4.29 4.70 2yupA8 GLU 33 HB2 0.13 -0.22 0.00 -0.04 2.09 1.96 2yupA8 GLU 33 HB3 0.26 0.08 0.17 -0.04 1.99 2.46 2yupA8 GLU 33 HG2 0.09 -0.14 -0.13 -0.04 2.34 2.12 2yupA8 GLU 33 HG3 0.09 -0.05 0.03 -0.04 2.34 2.38 2yupA8 LEU 34 H 0.17 0.08 -0.87 -0.55 8.37 7.20 2yupA8 LEU 34 HA 0.13 0.04 0.10 -0.75 4.35 3.86 2yupA8 LEU 34 HB2 0.17 0.02 -0.17 -0.04 1.64 1.62 2yupA8 LEU 34 HB3 0.32 0.16 -0.27 -0.04 1.64 1.80 2yupA8 LEU 34 HG 0.17 0.16 -0.50 -0.04 1.64 1.43 2yupA8 LEU 34 HD13 0.11 0.01 -0.15 -0.04 0.93 0.86 2yupA8 LEU 34 HD23 0.31 -0.02 -0.37 -0.04 0.89 0.77 2yupA8 SER 35 H 0.08 0.07 0.08 -0.55 8.46 8.15 2yupA8 SER 35 HA -0.13 0.16 0.76 -0.75 4.49 4.54 2yupA8 SER 35 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 2yupA8 SER 35 HB3 -0.06 -0.04 0.06 -0.04 3.93 3.85 2yupA8 PHE 36 H -0.44 0.28 0.16 -0.55 8.34 7.78 2yupA8 PHE 36 HA -0.01 0.07 0.47 -0.75 4.62 4.40 2yupA8 PHE 36 HB2 -0.08 0.02 -0.18 -0.04 3.15 2.86 2yupA8 PHE 36 HB3 -0.14 0.13 -0.19 -0.04 3.06 2.82 2yupA8 PHE 36 HD2 -0.25 0.03 -0.50 -0.04 7.28 6.53 2yupA8 PHE 36 HE2 -0.31 0.20 -0.16 -0.04 7.38 7.06 2yupA8 PHE 36 HZ -0.04 -0.01 -0.19 -0.04 7.32 7.04 2yupA8 ARG 37 H 0.15 0.16 0.08 -0.55 8.46 8.29 2yupA8 ARG 37 HA 0.10 0.09 0.77 -0.75 4.34 4.55 2yupA8 ARG 37 HB2 0.06 -0.03 0.14 -0.04 1.90 2.03 2yupA8 ARG 37 HB3 0.05 0.12 0.01 -0.04 1.80 1.94 2yupA8 ARG 37 HG2 0.04 0.03 -0.02 -0.04 1.67 1.68 2yupA8 ARG 37 HG3 0.04 -0.04 -0.03 -0.04 1.67 1.60 2yupA8 ARG 37 HD2 0.03 0.04 0.01 -0.04 3.22 3.25 2yupA8 ARG 37 HD3 0.02 0.00 -0.01 -0.04 3.22 3.20 2yupA8 LYS 38 H 0.12 0.08 0.06 -0.55 8.42 8.13 2yupA8 LYS 38 HA 0.09 0.07 0.11 -0.75 4.32 3.83 2yupA8 LYS 38 HB2 0.06 -0.08 -0.18 -0.04 1.87 1.63 2yupA8 LYS 38 HB3 0.03 -0.08 0.05 -0.04 1.79 1.75 2yupA8 LYS 38 HG2 -0.02 -0.02 -0.26 -0.04 1.46 1.12 2yupA8 LYS 38 HG3 -0.07 0.21 -0.00 -0.04 1.46 1.56 2yupA8 LYS 38 HD2 -0.06 -0.00 0.07 -0.04 1.69 1.66 2yupA8 LYS 38 HD3 -0.02 -0.10 -0.02 -0.04 1.68 1.50 2yupA8 LYS 38 HE2 -0.07 -0.04 -0.00 -0.04 2.99 2.84 2yupA8 LYS 38 HE3 -0.15 0.12 0.10 -0.04 2.99 3.02 2yupA8 GLY 39 H -0.01 0.62 0.27 -0.55 8.43 8.76 2yupA8 GLY 39 HA2 0.01 -0.02 0.41 -0.51 4.01 3.90 2yupA8 GLY 39 HA3 0.02 0.13 0.76 -0.51 4.01 4.41 2yupA8 GLU 40 H 0.04 0.56 -0.39 -0.55 8.60 8.27 2yupA8 GLU 40 HA 0.07 0.02 0.39 -0.75 4.29 4.02 2yupA8 GLU 40 HB2 0.05 0.10 0.07 -0.04 2.09 2.26 2yupA8 GLU 40 HB3 0.04 0.00 0.03 -0.04 1.99 2.02 2yupA8 GLU 40 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 2yupA8 GLU 40 HG3 0.05 -0.14 0.09 -0.04 2.34 2.30 2yupA8 HIS 41 H 0.12 0.12 0.20 -0.55 8.41 8.31 2yupA8 HIS 41 HA -0.08 0.22 0.98 -0.75 4.63 5.00 2yupA8 HIS 41 HB2 -0.03 -0.05 0.16 -0.04 3.26 3.30 2yupA8 HIS 41 HB3 -0.04 0.01 0.01 -0.04 3.20 3.14 2yupA8 HIS 41 HD2 -0.04 0.21 -0.24 -0.04 6.97 6.85 2yupA8 HIS 41 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.66 2yupA8 ILE 42 H -0.11 0.29 0.11 -0.55 8.25 7.99 2yupA8 ILE 42 HA -0.02 0.29 1.02 -0.75 4.18 4.71 2yupA8 ILE 42 HB -0.16 -0.06 -0.13 -0.04 1.89 1.50 2yupA8 ILE 42 HG12 -0.17 0.07 -0.28 -0.04 1.49 1.07 2yupA8 ILE 42 HG13 -0.19 -0.08 -0.69 -0.04 1.21 0.21 2yupA8 ILE 42 HG23 0.06 -0.00 -0.22 -0.04 0.93 0.73 2yupA8 ILE 42 HD13 -0.88 -0.00 -0.32 -0.04 0.88 -0.36 2yupA8 CYS 43 H 0.01 0.32 0.20 -0.55 8.50 8.49 2yupA8 CYS 43 HA 0.02 0.26 0.74 -0.75 4.58 4.84 2yupA8 CYS 43 HB2 -0.05 -0.02 0.10 -0.04 2.97 2.95 2yupA8 CYS 43 HB3 -0.10 -0.06 0.15 -0.04 2.97 2.91 2yupA8 LEU 44 H 0.07 0.45 0.10 -0.55 8.37 8.44 2yupA8 LEU 44 HA 0.14 0.13 0.47 -0.75 4.35 4.35 2yupA8 LEU 44 HB2 0.11 -0.10 0.12 -0.04 1.64 1.73 2yupA8 LEU 44 HB3 0.16 -0.01 -0.09 -0.04 1.64 1.66 2yupA8 LEU 44 HG 0.03 0.12 -0.26 -0.04 1.64 1.50 2yupA8 LEU 44 HD13 -0.07 -0.01 -0.30 -0.04 0.93 0.51 2yupA8 LEU 44 HD23 0.16 -0.02 -0.33 -0.04 0.89 0.65 2yupA8 ILE 45 H 0.11 0.25 0.28 -0.55 8.25 8.34 2yupA8 ILE 45 HA 0.33 0.12 0.54 -0.75 4.18 4.42 2yupA8 ILE 45 HB 0.09 -0.10 0.11 -0.04 1.89 1.94 2yupA8 ILE 45 HG12 0.01 0.00 -0.04 -0.04 1.49 1.42 2yupA8 ILE 45 HG13 0.03 0.15 0.01 -0.04 1.21 1.36 2yupA8 ILE 45 HG23 0.14 0.00 -0.10 -0.04 0.93 0.93 2yupA8 ILE 45 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 2yupA8 ARG 46 H 0.08 0.15 0.01 -0.55 8.46 8.15 2yupA8 ARG 46 HA 0.06 0.20 0.87 -0.75 4.34 4.71 2yupA8 ARG 46 HB2 0.04 0.06 -0.11 -0.04 1.90 1.85 2yupA8 ARG 46 HB3 0.03 -0.05 0.07 -0.04 1.80 1.81 2yupA8 ARG 46 HG2 -0.00 0.06 -0.48 -0.04 1.67 1.21 2yupA8 ARG 46 HG3 0.01 0.04 -0.07 -0.04 1.67 1.61 2yupA8 ARG 46 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 2yupA8 ARG 46 HD3 -0.01 -0.05 -0.11 -0.04 3.22 3.02 2yupA8 LYS 47 H 0.05 0.20 -0.03 -0.55 8.42 8.09 2yupA8 LYS 47 HA -0.02 -0.11 0.48 -0.75 4.32 3.92 2yupA8 LYS 47 HB2 0.12 0.02 0.06 -0.04 1.87 2.03 2yupA8 LYS 47 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 2yupA8 LYS 47 HG2 -0.25 -0.02 -0.44 -0.04 1.46 0.71 2yupA8 LYS 47 HG3 -0.56 0.01 -0.10 -0.04 1.46 0.78 2yupA8 LYS 47 HD2 0.14 0.01 -0.06 -0.04 1.69 1.74 2yupA8 LYS 47 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 2yupA8 LYS 47 HE2 -0.13 -0.10 -0.26 -0.04 2.99 2.45 2yupA8 LYS 47 HE3 -0.31 0.06 -0.30 -0.04 2.99 2.40 2yupA8 VAL 48 H -0.12 0.02 0.37 -0.55 8.24 7.96 2yupA8 VAL 48 HA -0.06 0.09 0.45 -0.75 4.13 3.85 2yupA8 VAL 48 HB -0.05 0.08 0.11 -0.04 2.12 2.22 2yupA8 VAL 48 HG13 -0.08 -0.01 -0.00 -0.04 0.97 0.84 2yupA8 VAL 48 HG23 -0.07 0.02 0.02 -0.04 0.95 0.88 2yupA8 ASN 49 H -0.23 0.61 0.25 -0.55 8.53 8.61 2yupA8 ASN 49 HA -0.10 0.17 0.45 -0.75 4.76 4.52 2yupA8 ASN 49 HB2 0.00 -0.15 0.11 -0.04 2.88 2.79 2yupA8 ASN 49 HB3 -0.02 0.24 0.13 -0.04 2.79 3.09 2yupA8 ASN 49 HD21 -0.04 0.29 -0.68 -0.04 7.03 6.56 2yupA8 ASN 49 HD22 -0.02 0.01 -0.12 -0.04 7.74 7.57 2yupA8 GLU 50 H -0.08 0.22 0.13 -0.55 8.60 8.32 2yupA8 GLU 50 HA -0.15 0.11 0.33 -0.75 4.29 3.82 2yupA8 GLU 50 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 2yupA8 GLU 50 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 2yupA8 GLU 50 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.25 2yupA8 GLU 50 HG3 0.01 0.05 0.01 -0.04 2.34 2.36 2yupA8 ASN 51 H -0.03 -0.11 -0.75 -0.55 8.53 7.10 2yupA8 ASN 51 HA -0.04 0.18 0.81 -0.75 4.76 4.96 2yupA8 ASN 51 HB2 0.29 0.01 -0.02 -0.04 2.88 3.12 2yupA8 ASN 51 HB3 0.01 0.02 0.04 -0.04 2.79 2.82 2yupA8 ASN 51 HD21 0.06 0.03 -0.02 -0.04 7.03 7.07 2yupA8 ASN 51 HD22 0.15 0.03 -0.02 -0.04 7.74 7.87 2yupA8 TRP 52 H 0.10 -0.00 -0.02 -0.55 7.97 7.49 2yupA8 TRP 52 HA -0.07 0.33 1.05 -0.75 4.62 5.17 2yupA8 TRP 52 HB2 -0.13 -0.06 0.06 -0.04 3.23 3.05 2yupA8 TRP 52 HB3 -0.16 0.01 -0.06 -0.04 3.23 2.98 2yupA8 TRP 52 HD1 -0.04 -0.09 -0.16 -0.04 7.22 6.88 2yupA8 TRP 52 HE1 0.00 0.01 -0.09 -0.04 10.20 10.09 2yupA8 TRP 52 HE3 -0.11 -0.03 -0.28 -0.04 7.59 7.12 2yupA8 TRP 52 HZ2 0.03 -0.00 -0.05 -0.04 7.44 7.37 2yupA8 TRP 52 HZ3 -0.10 0.21 -0.12 -0.04 7.13 7.08 2yupA8 TRP 52 HH2 0.04 0.01 -0.05 -0.04 7.19 7.15 2yupA8 TYR 53 H -0.12 0.79 0.28 -0.55 8.29 8.70 2yupA8 TYR 53 HA -0.15 0.03 1.01 -0.75 4.56 4.70 2yupA8 TYR 53 HB2 -0.20 0.05 -0.07 -0.04 3.06 2.80 2yupA8 TYR 53 HB3 -0.19 0.02 -0.20 -0.04 2.98 2.57 2yupA8 TYR 53 HD2 -0.02 -0.02 -0.16 -0.04 7.15 6.91 2yupA8 TYR 53 HE2 0.00 0.05 -0.07 -0.04 6.85 6.79 2yupA8 GLU 54 H -0.07 0.10 0.16 -0.55 8.60 8.24 2yupA8 GLU 54 HA -0.24 0.32 0.97 -0.75 4.29 4.59 2yupA8 GLU 54 HB2 -0.06 -0.06 0.01 -0.04 2.09 1.94 2yupA8 GLU 54 HB3 -0.01 0.25 0.20 -0.04 1.99 2.39 2yupA8 GLU 54 HG2 0.04 -0.08 -0.19 -0.04 2.34 2.07 2yupA8 GLU 54 HG3 0.03 0.09 -0.09 -0.04 2.34 2.32 2yupA8 GLY 55 H 0.22 0.67 0.26 -0.55 8.43 9.04 2yupA8 GLY 55 HA2 0.14 0.02 0.69 -0.51 4.01 4.35 2yupA8 GLY 55 HA3 0.31 -0.03 0.10 -0.51 4.01 3.87 2yupA8 ARG 56 H 0.10 0.17 0.15 -0.55 8.46 8.33 2yupA8 ARG 56 HA 0.09 0.15 0.78 -0.75 4.34 4.61 2yupA8 ARG 56 HB2 0.03 0.14 0.12 -0.04 1.90 2.14 2yupA8 ARG 56 HB3 0.03 0.04 -0.19 -0.04 1.80 1.64 2yupA8 ARG 56 HG2 -0.03 0.05 0.06 -0.04 1.67 1.71 2yupA8 ARG 56 HG3 -0.01 -0.14 -0.24 -0.04 1.67 1.24 2yupA8 ARG 56 HD2 -0.05 0.04 -0.05 -0.04 3.22 3.12 2yupA8 ARG 56 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.03 2yupA8 ILE 57 H 0.05 0.83 0.11 -0.55 8.25 8.68 2yupA8 ILE 57 HA 0.02 0.21 1.01 -0.75 4.18 4.66 2yupA8 ILE 57 HB 0.04 -0.12 0.22 -0.04 1.89 2.00 2yupA8 ILE 57 HG12 0.07 -0.07 -0.27 -0.04 1.49 1.19 2yupA8 ILE 57 HG13 0.08 0.10 -0.03 -0.04 1.21 1.32 2yupA8 ILE 57 HG23 0.04 0.04 0.03 -0.04 0.93 1.00 2yupA8 ILE 57 HD13 0.03 0.02 -0.18 -0.04 0.88 0.70 2yupA8 THR 58 H 0.00 0.21 -0.02 -0.55 8.28 7.93 2yupA8 THR 58 HA -0.00 0.03 0.32 -0.75 4.39 3.99 2yupA8 THR 58 HB -0.02 0.04 0.10 -0.04 4.32 4.40 2yupA8 THR 58 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.20 2yupA8 GLY 59 H 0.00 0.14 0.10 -0.55 8.43 8.13 2yupA8 GLY 59 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 2yupA8 GLY 59 HA3 0.00 0.16 0.61 -0.51 4.01 4.27 2yupA8 THR 60 H 0.01 0.46 -0.62 -0.55 8.28 7.58 2yupA8 THR 60 HA 0.01 0.19 0.90 -0.75 4.39 4.75 2yupA8 THR 60 HB 0.02 -0.04 0.07 -0.04 4.32 4.32 2yupA8 THR 60 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 2yupA8 GLY 61 H 0.02 0.48 0.09 -0.55 8.43 8.47 2yupA8 GLY 61 HA2 0.01 -0.03 0.27 -0.51 4.01 3.75 2yupA8 GLY 61 HA3 0.02 0.23 0.86 -0.51 4.01 4.61 2yupA8 ARG 62 H 0.03 0.07 -0.14 -0.55 8.46 7.87 2yupA8 ARG 62 HA 0.05 0.05 0.34 -0.75 4.34 4.03 2yupA8 ARG 62 HB2 0.06 -0.04 0.09 -0.04 1.90 1.96 2yupA8 ARG 62 HB3 0.07 0.04 0.04 -0.04 1.80 1.91 2yupA8 ARG 62 HG2 0.04 0.06 0.05 -0.04 1.67 1.78 2yupA8 ARG 62 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 2yupA8 ARG 62 HD2 0.03 0.00 0.02 -0.04 3.22 3.23 2yupA8 ARG 62 HD3 0.05 -0.00 0.03 -0.04 3.22 3.26 2yupA8 GLN 63 H 0.07 0.19 0.17 -0.55 8.47 8.35 2yupA8 GLN 63 HA 0.11 0.00 0.68 -0.75 4.36 4.40 2yupA8 GLN 63 HB2 0.05 0.12 0.02 -0.04 2.15 2.30 2yupA8 GLN 63 HB3 0.05 -0.05 0.11 -0.04 2.02 2.08 2yupA8 GLN 63 HG2 0.07 0.03 -0.10 -0.04 2.40 2.35 2yupA8 GLN 63 HG3 0.06 0.05 0.14 -0.04 2.39 2.59 2yupA8 GLN 63 HE21 0.04 0.00 -0.05 -0.04 6.97 6.92 2yupA8 GLN 63 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.61 2yupA8 GLY 64 H 0.19 0.28 0.18 -0.55 8.43 8.53 2yupA8 GLY 64 HA2 0.07 0.01 0.47 -0.51 4.01 4.05 2yupA8 GLY 64 HA3 0.12 0.37 0.56 -0.51 4.01 4.56 2yupA8 ILE 65 H 0.09 0.13 0.27 -0.55 8.25 8.18 2yupA8 ILE 65 HA -0.20 0.24 0.90 -0.75 4.18 4.36 2yupA8 ILE 65 HB 0.09 -0.07 -0.03 -0.04 1.89 1.84 2yupA8 ILE 65 HG12 -0.05 -0.16 0.17 -0.04 1.49 1.42 2yupA8 ILE 65 HG13 0.14 0.35 -0.12 -0.04 1.21 1.54 2yupA8 ILE 65 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 2yupA8 ILE 65 HD13 -0.50 -0.03 -0.05 -0.04 0.88 0.26 2yupA8 PHE 66 H -0.26 0.25 0.23 -0.55 8.34 8.00 2yupA8 PHE 66 HA -0.02 0.18 0.52 -0.75 4.62 4.54 2yupA8 PHE 66 HB2 -0.05 0.01 -0.07 -0.04 3.15 3.00 2yupA8 PHE 66 HB3 -0.08 0.23 -0.14 -0.04 3.06 3.04 2yupA8 PHE 66 HD2 0.11 0.06 -0.55 -0.04 7.28 6.86 2yupA8 PHE 66 HE2 0.01 -0.09 -0.26 -0.04 7.38 7.00 2yupA8 PHE 66 HZ 0.00 -0.08 -0.48 -0.04 7.32 6.72 2yupA8 PRO 67 HA -1.04 0.21 0.63 -0.51 4.44 3.73 2yupA8 PRO 67 HB2 -0.05 -0.11 0.04 -0.04 2.28 2.12 2yupA8 PRO 67 HB3 -0.84 0.07 0.13 -0.04 2.02 1.33 2yupA8 PRO 67 HG2 -0.64 -0.02 0.09 -0.04 2.03 1.42 2yupA8 PRO 67 HG3 -0.70 0.08 0.07 -0.04 2.03 1.44 2yupA8 PRO 67 HD2 -0.91 0.17 0.19 -0.04 3.68 3.09 2yupA8 PRO 67 HD3 -0.86 0.17 0.16 -0.04 3.65 3.08 2yupA8 ALA 68 H -0.19 0.83 0.41 -0.55 8.40 8.90 2yupA8 ALA 68 HA 0.19 0.04 0.46 -0.75 4.34 4.28 2yupA8 ALA 68 HB3 0.20 0.00 0.04 -0.04 1.41 1.61 2yupA8 SER 69 H 0.05 0.02 -0.42 -0.55 8.46 7.57 2yupA8 SER 69 HA -0.01 0.18 0.55 -0.75 4.49 4.46 2yupA8 SER 69 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 2yupA8 SER 69 HB3 0.03 -0.00 -0.01 -0.04 3.93 3.91 2yupA8 TYR 70 H 0.32 0.17 -0.53 -0.55 8.29 7.70 2yupA8 TYR 70 HA 0.24 0.18 0.88 -0.75 4.56 5.11 2yupA8 TYR 70 HB2 0.30 0.13 0.02 -0.04 3.06 3.47 2yupA8 TYR 70 HB3 0.42 0.09 -0.01 -0.04 2.98 3.43 2yupA8 TYR 70 HD2 0.12 -0.07 -0.31 -0.04 7.15 6.84 2yupA8 TYR 70 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.79 2yupA8 VAL 71 H 0.23 0.09 -0.00 -0.55 8.24 8.01 2yupA8 VAL 71 HA -0.02 -0.02 1.06 -0.75 4.13 4.40 2yupA8 VAL 71 HB -0.26 -0.04 -0.16 -0.04 2.12 1.62 2yupA8 VAL 71 HG13 -0.67 0.04 -0.31 -0.04 0.97 -0.02 2yupA8 VAL 71 HG23 0.15 0.01 -0.19 -0.04 0.95 0.88 2yupA8 GLN 72 H -0.12 0.69 0.31 -0.55 8.47 8.81 2yupA8 GLN 72 HA -0.06 0.22 1.01 -0.75 4.36 4.77 2yupA8 GLN 72 HB2 -0.02 0.04 -0.06 -0.04 2.15 2.07 2yupA8 GLN 72 HB3 -0.08 0.01 0.13 -0.04 2.02 2.04 2yupA8 GLN 72 HG2 -0.07 0.01 -0.45 -0.04 2.40 1.84 2yupA8 GLN 72 HG3 -0.03 0.03 -0.03 -0.04 2.39 2.32 2yupA8 GLN 72 HE21 -0.06 -0.03 -0.23 -0.04 6.97 6.60 2yupA8 GLN 72 HE22 -0.05 -0.00 -0.09 -0.04 7.69 7.51 2yupA8 VAL 73 H -0.15 0.24 0.13 -0.55 8.24 7.91 2yupA8 VAL 73 HA -0.18 0.12 0.97 -0.75 4.13 4.29 2yupA8 VAL 73 HB -0.56 -0.03 -0.05 -0.04 2.12 1.43 2yupA8 VAL 73 HG13 -0.19 0.01 0.07 -0.04 0.97 0.82 2yupA8 VAL 73 HG23 -0.11 0.03 -0.23 -0.04 0.95 0.60 2yupA8 SER 74 H -0.09 0.48 0.28 -0.55 8.46 8.58 2yupA8 SER 74 HA -0.04 0.15 0.72 -0.75 4.49 4.57 2yupA8 SER 74 HB2 -0.07 0.00 -0.01 -0.04 3.95 3.83 2yupA8 SER 74 HB3 -0.04 -0.00 0.02 -0.04 3.93 3.86 2yupA8 ARG 75 H -0.04 0.30 0.15 -0.55 8.46 8.32 2yupA8 ARG 75 HA -0.00 0.20 0.90 -0.75 4.34 4.68 2yupA8 ARG 75 HB2 -0.00 0.04 -0.05 -0.04 1.90 1.85 2yupA8 ARG 75 HB3 0.00 -0.11 0.25 -0.04 1.80 1.90 2yupA8 ARG 75 HG2 0.02 0.10 -0.19 -0.04 1.67 1.55 2yupA8 ARG 75 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 2yupA8 ARG 75 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2yupA8 ARG 75 HD3 0.02 0.02 0.06 -0.04 3.22 3.28 2yupA8 GLU 76 H 0.02 0.17 -0.05 -0.55 8.60 8.19 2yupA8 GLU 76 HA 0.07 0.02 0.38 -0.75 4.29 4.00 2yupA8 GLU 76 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 2yupA8 GLU 76 HB3 0.12 0.07 0.02 -0.04 1.99 2.15 2yupA8 GLU 76 HG2 0.14 -0.00 -0.01 -0.04 2.34 2.43 2yupA8 GLU 76 HG3 0.10 -0.03 -0.04 -0.04 2.34 2.33 2yupA8 PRO 77 HA 0.04 0.12 0.37 -0.51 4.44 4.46 2yupA8 PRO 77 HB2 0.05 0.07 -0.08 -0.04 2.28 2.28 2yupA8 PRO 77 HB3 0.09 0.11 0.10 -0.04 2.02 2.27 2yupA8 PRO 77 HG2 0.09 -0.03 0.03 -0.04 2.03 2.09 2yupA8 PRO 77 HG3 0.13 0.01 -0.06 -0.04 2.03 2.06 2yupA8 PRO 77 HD2 0.19 0.05 0.18 -0.04 3.68 4.06 2yupA8 PRO 77 HD3 0.13 0.12 0.18 -0.04 3.65 4.04 2yupA8 ARG 78 H 0.01 0.20 0.10 -0.55 8.46 8.22 2yupA8 ARG 78 HA 0.01 0.09 0.78 -0.75 4.34 4.47 2yupA8 ARG 78 HB2 0.00 0.08 0.06 -0.04 1.90 2.00 2yupA8 ARG 78 HB3 -0.01 0.04 0.19 -0.04 1.80 1.99 2yupA8 ARG 78 HG2 0.00 -0.07 0.02 -0.04 1.67 1.59 2yupA8 ARG 78 HG3 -0.00 0.07 0.00 -0.04 1.67 1.70 2yupA8 ARG 78 HD2 -0.01 -0.01 -0.34 -0.04 3.22 2.82 2yupA8 ARG 78 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2yupA8 LEU 79 H 0.01 0.19 0.07 -0.55 8.37 8.10 2yupA8 LEU 79 HA -0.00 0.27 0.84 -0.75 4.35 4.71 2yupA8 LEU 79 HB2 0.00 -0.02 0.07 -0.04 1.64 1.66 2yupA8 LEU 79 HB3 -0.00 0.05 0.16 -0.04 1.64 1.81 2yupA8 LEU 79 HG 0.00 0.07 -0.04 -0.04 1.64 1.63 2yupA8 LEU 79 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 2yupA8 LEU 79 HD23 0.02 -0.05 -0.38 -0.04 0.89 0.44 2yupA8 ARG 80 H -0.00 0.14 -0.35 -0.55 8.46 7.69 2yupA8 ARG 80 HA -0.00 0.01 0.21 -0.75 4.34 3.80 2yupA8 ARG 80 HB2 -0.00 0.07 0.10 -0.04 1.90 2.02 2yupA8 ARG 80 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.70 2yupA8 ARG 80 HG2 -0.00 -0.10 -0.82 -0.04 1.67 0.71 2yupA8 ARG 80 HG3 -0.00 0.09 -0.09 -0.04 1.67 1.63 2yupA8 ARG 80 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.14 2yupA8 ARG 80 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.05 2yupA8 LEU 81 H 0.00 -0.12 -0.57 -0.55 8.37 7.13 2yupA8 LEU 81 HA -0.00 0.15 0.33 -0.75 4.35 4.08 2yupA8 LEU 81 HB2 0.00 -0.10 0.04 -0.04 1.64 1.54 2yupA8 LEU 81 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.60 2yupA8 LEU 81 HG 0.00 -0.16 -0.07 -0.04 1.64 1.37 2yupA8 LEU 81 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2yupA8 LEU 81 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.87 2yupA8 CYS 82 H 0.00 -0.02 -0.19 -0.55 8.50 7.75 2yupA8 CYS 82 HA 0.00 -0.02 0.39 -0.75 4.58 4.20 2yupA8 CYS 82 HB2 0.00 -0.02 -0.03 -0.04 2.97 2.88 2yupA8 CYS 82 HB3 0.00 0.12 -0.13 -0.04 2.97 2.92 2yupA8 ASP 83 H -0.00 0.09 0.24 -0.55 8.40 8.18 2yupA8 ASP 83 HA -0.00 0.14 0.37 -0.75 4.63 4.38 2yupA8 ASP 83 HB2 -0.00 -0.08 0.18 -0.04 2.71 2.77 2yupA8 ASP 83 HB3 -0.00 -0.00 -0.00 -0.04 2.70 2.65 2yupA8 ASP 84 H -0.00 0.05 -0.20 -0.55 8.40 7.70 2yupA8 ASP 84 HA -0.00 0.21 0.85 -0.75 4.63 4.94 2yupA8 ASP 84 HB2 -0.00 0.03 -0.10 -0.04 2.71 2.60 2yupA8 ASP 84 HB3 -0.00 0.07 -0.08 -0.04 2.70 2.65 2yupA8 SER 85 H -0.00 0.23 0.09 -0.55 8.46 8.23 2yupA8 SER 85 HA 0.00 0.08 0.88 -0.75 4.49 4.70 2yupA8 SER 85 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2yupA8 SER 85 HB3 -0.00 0.06 -0.03 -0.04 3.93 3.91 2yupA8 GLY 86 H 0.00 0.07 0.00 -0.55 8.43 7.95 2yupA8 GLY 86 HA2 -0.00 0.09 0.42 -0.51 4.01 4.01 2yupA8 GLY 86 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 2yupA8 PRO 87 HA 0.00 0.11 0.43 -0.51 4.44 4.47 2yupA8 PRO 87 HB2 0.00 0.02 -0.03 -0.04 2.28 2.22 2yupA8 PRO 87 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2yupA8 PRO 87 HG2 0.00 0.00 0.04 -0.04 2.03 2.04 2yupA8 PRO 87 HG3 0.00 0.05 0.03 -0.04 2.03 2.08 2yupA8 PRO 87 HD2 0.00 0.07 0.07 -0.04 3.68 3.79 2yupA8 PRO 87 HD3 0.00 0.15 0.09 -0.04 3.65 3.85 2yupA8 SER 88 H 0.00 -0.06 -0.17 -0.55 8.46 7.68 2yupA8 SER 88 HA 0.00 -0.02 0.32 -0.75 4.49 4.04 2yupA8 SER 88 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 2yupA8 SER 88 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2yupA8 SER 89 H 0.00 0.00 0.15 -0.55 8.46 8.07 2yupA8 SER 89 HA 0.00 0.06 0.37 -0.75 4.49 4.16 2yupA8 SER 89 HB2 0.00 -0.01 0.07 -0.04 3.95 3.96 2yupA8 SER 89 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 2yupA8 GLY 90 H 0.00 0.09 0.09 -0.55 8.43 8.07 2yupA8 GLY 90 HA2 0.00 0.25 0.54 -0.51 4.01 4.29 2yupA8 GLY 90 HA3 -0.00 0.04 0.20 -0.51 4.01 3.74