============================================================================= 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 -4.287 -18.390 2.824 -99.200 -91.000 TYR 17 0.840 5.032 -5.644 2.733 -99.200 -91.000 TYR 24 0.840 -11.305 8.756 -8.910 -99.200 -91.000 PHE 26 1.000 -2.075 13.335 -4.575 -99.200 -91.000 PHE 36 1.000 -2.002 7.269 -6.152 -99.200 -91.000 HIS 41 0.900 -2.220 -4.176 -8.750 -99.200 -91.000 TRP 52 1.040 -4.502 11.394 5.663 -99.200 -91.000 TRP6 52 1.020 -3.402 12.752 4.078 -99.200 -91.000 TYR 53 0.840 -5.390 3.125 3.854 -99.200 -91.000 PHE 66 1.000 -1.374 5.518 -1.160 -99.200 -91.000 TYR 70 0.840 -7.380 12.005 -3.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yupA9 GLY 1 HA2 0.00 -0.09 0.22 -0.51 4.01 3.64 2yupA9 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2yupA9 SER 2 H 0.00 0.19 0.12 -0.55 8.46 8.22 2yupA9 SER 2 HA 0.00 0.07 0.55 -0.75 4.49 4.36 2yupA9 SER 2 HB2 0.00 0.16 -0.05 -0.04 3.95 4.02 2yupA9 SER 2 HB3 0.00 -0.06 -0.10 -0.04 3.93 3.73 2yupA9 SER 3 H 0.00 0.24 0.18 -0.55 8.46 8.34 2yupA9 SER 3 HA -0.00 0.17 0.83 -0.75 4.49 4.73 2yupA9 SER 3 HB2 -0.00 -0.08 0.10 -0.04 3.95 3.93 2yupA9 SER 3 HB3 -0.00 0.04 -0.12 -0.04 3.93 3.80 2yupA9 GLY 4 H -0.00 0.06 0.08 -0.55 8.43 8.03 2yupA9 GLY 4 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 2yupA9 GLY 4 HA3 -0.00 0.27 0.95 -0.51 4.01 4.72 2yupA9 SER 5 H -0.00 0.09 0.10 -0.55 8.46 8.10 2yupA9 SER 5 HA -0.00 0.18 0.72 -0.75 4.49 4.64 2yupA9 SER 5 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 2yupA9 SER 5 HB3 -0.00 0.00 0.07 -0.04 3.93 3.96 2yupA9 SER 6 H -0.00 0.45 0.10 -0.55 8.46 8.46 2yupA9 SER 6 HA -0.00 -0.01 0.42 -0.75 4.49 4.14 2yupA9 SER 6 HB2 -0.01 0.14 -0.12 -0.04 3.95 3.92 2yupA9 SER 6 HB3 -0.00 0.04 -0.19 -0.04 3.93 3.73 2yupA9 GLY 7 H -0.00 0.06 0.10 -0.55 8.43 8.05 2yupA9 GLY 7 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.84 2yupA9 GLY 7 HA3 -0.00 0.00 0.30 -0.51 4.01 3.80 2yupA9 LYS 8 H -0.00 0.10 0.19 -0.55 8.42 8.16 2yupA9 LYS 8 HA 0.00 0.21 0.95 -0.75 4.32 4.72 2yupA9 LYS 8 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 2yupA9 LYS 8 HB3 0.00 0.10 -0.01 -0.04 1.79 1.84 2yupA9 LYS 8 HG2 0.00 -0.14 0.11 -0.04 1.46 1.39 2yupA9 LYS 8 HG3 0.00 0.09 -0.13 -0.04 1.46 1.39 2yupA9 LYS 8 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2yupA9 LYS 8 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 2yupA9 LYS 8 HE2 0.00 0.12 -0.04 -0.04 2.99 3.03 2yupA9 LYS 8 HE3 0.00 -0.08 -0.03 -0.04 2.99 2.84 2yupA9 PRO 9 HA -0.01 0.07 0.40 -0.51 4.44 4.39 2yupA9 PRO 9 HB2 0.00 -0.11 -0.19 -0.04 2.28 1.95 2yupA9 PRO 9 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 2yupA9 PRO 9 HG2 0.03 0.12 -0.06 -0.04 2.03 2.07 2yupA9 PRO 9 HG3 0.03 -0.01 0.04 -0.04 2.03 2.05 2yupA9 PRO 9 HD2 0.01 0.16 0.21 -0.04 3.68 4.01 2yupA9 PRO 9 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 2yupA9 PRO 10 HA -0.00 0.13 0.43 -0.51 4.44 4.50 2yupA9 PRO 10 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.25 2yupA9 PRO 10 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2yupA9 PRO 10 HG2 -0.05 -0.08 0.10 -0.04 2.03 1.96 2yupA9 PRO 10 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 2yupA9 PRO 10 HD2 -0.04 0.02 0.16 -0.04 3.68 3.78 2yupA9 PRO 10 HD3 -0.02 0.19 0.18 -0.04 3.65 3.96 2yupA9 THR 11 H -0.02 -0.04 -0.09 -0.55 8.28 7.59 2yupA9 THR 11 HA 0.06 0.25 0.86 -0.75 4.39 4.81 2yupA9 THR 11 HB -0.01 -0.07 0.09 -0.04 4.32 4.29 2yupA9 THR 11 HG23 0.20 0.01 -0.07 -0.04 1.22 1.32 2yupA9 TYR 12 H -0.11 0.07 0.03 -0.55 8.29 7.73 2yupA9 TYR 12 HA 0.00 0.04 0.45 -0.75 4.56 4.29 2yupA9 TYR 12 HB2 0.00 0.04 0.10 -0.04 3.06 3.16 2yupA9 TYR 12 HB3 0.00 0.17 -0.30 -0.04 2.98 2.80 2yupA9 TYR 12 HD2 0.00 0.12 -0.20 -0.04 7.15 7.03 2yupA9 TYR 12 HE2 -0.00 -0.00 -0.06 -0.04 6.85 6.75 2yupA9 GLN 13 H 0.06 0.15 0.12 -0.55 8.47 8.25 2yupA9 GLN 13 HA -0.10 0.03 0.42 -0.75 4.36 3.95 2yupA9 GLN 13 HB2 0.04 0.02 0.02 -0.04 2.15 2.19 2yupA9 GLN 13 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 2yupA9 GLN 13 HG2 -0.01 -0.06 0.07 -0.04 2.40 2.36 2yupA9 GLN 13 HG3 0.03 0.05 0.09 -0.04 2.39 2.52 2yupA9 GLN 13 HE21 0.03 0.02 0.01 -0.04 6.97 6.98 2yupA9 GLN 13 HE22 0.01 0.02 -0.02 -0.04 7.69 7.67 2yupA9 VAL 14 H -0.07 0.09 0.11 -0.55 8.24 7.82 2yupA9 VAL 14 HA 0.06 0.18 0.45 -0.75 4.13 4.07 2yupA9 VAL 14 HB -0.01 0.06 0.14 -0.04 2.12 2.26 2yupA9 VAL 14 HG13 -0.11 0.02 0.04 -0.04 0.97 0.88 2yupA9 VAL 14 HG23 -0.03 -0.03 0.07 -0.04 0.95 0.92 2yupA9 LEU 15 H 0.11 0.66 -0.35 -0.55 8.37 8.25 2yupA9 LEU 15 HA 0.04 -0.12 0.26 -0.75 4.35 3.77 2yupA9 LEU 15 HB2 0.07 0.02 0.04 -0.04 1.64 1.73 2yupA9 LEU 15 HB3 0.06 0.11 -0.07 -0.04 1.64 1.69 2yupA9 LEU 15 HG 0.10 0.05 -0.00 -0.04 1.64 1.75 2yupA9 LEU 15 HD13 0.07 0.01 -0.00 -0.04 0.93 0.97 2yupA9 LEU 15 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.88 2yupA9 GLU 16 H -0.02 -0.04 0.20 -0.55 8.60 8.20 2yupA9 GLU 16 HA -0.10 0.18 0.80 -0.75 4.29 4.42 2yupA9 GLU 16 HB2 -0.30 -0.12 0.21 -0.04 2.09 1.84 2yupA9 GLU 16 HB3 -0.47 -0.00 0.05 -0.04 1.99 1.52 2yupA9 GLU 16 HG2 -0.13 -0.02 0.05 -0.04 2.34 2.20 2yupA9 GLU 16 HG3 -0.08 0.30 0.03 -0.04 2.34 2.55 2yupA9 TYR 17 H -0.03 -0.04 0.16 -0.55 8.29 7.83 2yupA9 TYR 17 HA 0.03 0.17 0.78 -0.75 4.56 4.79 2yupA9 TYR 17 HB2 0.03 -0.07 0.10 -0.04 3.06 3.08 2yupA9 TYR 17 HB3 0.04 0.09 -0.03 -0.04 2.98 3.03 2yupA9 TYR 17 HD2 0.03 0.09 0.09 -0.04 7.15 7.32 2yupA9 TYR 17 HE2 0.02 -0.00 0.01 -0.04 6.85 6.84 2yupA9 GLY 18 H 0.17 0.26 0.24 -0.55 8.43 8.56 2yupA9 GLY 18 HA2 0.06 0.15 0.24 -0.51 4.01 3.95 2yupA9 GLY 18 HA3 0.06 -0.02 0.35 -0.51 4.01 3.90 2yupA9 GLU 19 H 0.01 0.54 0.34 -0.55 8.60 8.94 2yupA9 GLU 19 HA 0.01 0.19 0.96 -0.75 4.29 4.70 2yupA9 GLU 19 HB2 0.04 0.09 -0.07 -0.04 2.09 2.11 2yupA9 GLU 19 HB3 0.00 -0.09 0.11 -0.04 1.99 1.98 2yupA9 GLU 19 HG2 -0.07 -0.02 -0.26 -0.04 2.34 1.96 2yupA9 GLU 19 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 2yupA9 ALA 20 H -0.11 0.34 0.23 -0.55 8.40 8.32 2yupA9 ALA 20 HA -0.13 0.24 0.94 -0.75 4.34 4.63 2yupA9 ALA 20 HB3 -0.12 -0.01 -0.13 -0.04 1.41 1.11 2yupA9 VAL 21 H -0.15 0.58 0.29 -0.55 8.24 8.41 2yupA9 VAL 21 HA -0.31 0.33 1.04 -0.75 4.13 4.44 2yupA9 VAL 21 HB -0.13 -0.04 0.10 -0.04 2.12 2.01 2yupA9 VAL 21 HG13 -0.09 0.01 -0.06 -0.04 0.97 0.79 2yupA9 VAL 21 HG23 -0.31 0.02 -0.21 -0.04 0.95 0.41 2yupA9 ALA 22 H -0.17 0.50 0.03 -0.55 8.40 8.21 2yupA9 ALA 22 HA -0.12 -0.00 0.37 -0.75 4.34 3.84 2yupA9 ALA 22 HB3 0.03 -0.00 -0.25 -0.04 1.41 1.15 2yupA9 GLN 23 H 0.13 0.28 0.36 -0.55 8.47 8.68 2yupA9 GLN 23 HA -0.13 0.12 0.88 -0.75 4.36 4.47 2yupA9 GLN 23 HB2 0.16 0.38 0.19 -0.04 2.15 2.84 2yupA9 GLN 23 HB3 -0.42 -0.06 0.03 -0.04 2.02 1.53 2yupA9 GLN 23 HG2 -0.02 0.06 -0.10 -0.04 2.40 2.31 2yupA9 GLN 23 HG3 0.02 0.02 -0.10 -0.04 2.39 2.29 2yupA9 GLN 23 HE21 -0.06 0.05 -0.20 -0.04 6.97 6.72 2yupA9 GLN 23 HE22 -0.06 -0.04 -0.04 -0.04 7.69 7.51 2yupA9 TYR 24 H 0.33 0.32 0.21 -0.55 8.29 8.60 2yupA9 TYR 24 HA 0.04 0.13 0.97 -0.75 4.56 4.96 2yupA9 TYR 24 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.09 2yupA9 TYR 24 HB3 -0.04 0.01 0.03 -0.04 2.98 2.95 2yupA9 TYR 24 HD2 -0.02 0.15 0.08 -0.04 7.15 7.32 2yupA9 TYR 24 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 2yupA9 THR 25 H 0.11 0.14 0.13 -0.55 8.28 8.11 2yupA9 THR 25 HA 0.07 0.13 0.55 -0.75 4.39 4.38 2yupA9 THR 25 HB 0.03 -0.00 0.15 -0.04 4.32 4.45 2yupA9 THR 25 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.18 2yupA9 PHE 26 H -0.26 0.34 0.36 -0.55 8.34 8.23 2yupA9 PHE 26 HA -0.03 0.16 0.87 -0.75 4.62 4.87 2yupA9 PHE 26 HB2 -0.28 0.07 0.03 -0.04 3.15 2.93 2yupA9 PHE 26 HB3 -0.96 -0.05 0.13 -0.04 3.06 2.14 2yupA9 PHE 26 HD2 -0.17 -0.03 -0.26 -0.04 7.28 6.78 2yupA9 PHE 26 HE2 -0.15 -0.06 -0.22 -0.04 7.38 6.91 2yupA9 PHE 26 HZ -0.02 -0.06 -0.05 -0.04 7.32 7.15 2yupA9 LYS 27 H -1.18 0.20 0.10 -0.55 8.42 6.99 2yupA9 LYS 27 HA -0.12 0.16 0.91 -0.75 4.32 4.52 2yupA9 LYS 27 HB2 -0.16 0.05 -0.13 -0.04 1.87 1.59 2yupA9 LYS 27 HB3 -0.28 -0.01 0.12 -0.04 1.79 1.57 2yupA9 LYS 27 HG2 -0.11 -0.04 -0.32 -0.04 1.46 0.95 2yupA9 LYS 27 HG3 -0.07 0.03 -0.06 -0.04 1.46 1.32 2yupA9 LYS 27 HD2 -0.06 0.00 -0.06 -0.04 1.69 1.53 2yupA9 LYS 27 HD3 -0.09 0.02 -0.05 -0.04 1.68 1.52 2yupA9 LYS 27 HE2 -0.09 -0.04 -0.07 -0.04 2.99 2.74 2yupA9 LYS 27 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 2yupA9 GLY 28 H 0.06 0.26 0.01 -0.55 8.43 8.22 2yupA9 GLY 28 HA2 0.07 0.06 0.83 -0.51 4.01 4.46 2yupA9 GLY 28 HA3 0.34 0.10 0.11 -0.51 4.01 4.05 2yupA9 ASP 29 H 0.06 0.04 0.15 -0.55 8.40 8.10 2yupA9 ASP 29 HA 0.04 0.22 0.80 -0.75 4.63 4.93 2yupA9 ASP 29 HB2 0.01 0.00 0.02 -0.04 2.71 2.70 2yupA9 ASP 29 HB3 0.03 -0.04 0.06 -0.04 2.70 2.70 2yupA9 LEU 30 H 0.07 -0.07 0.11 -0.55 8.37 7.93 2yupA9 LEU 30 HA 0.04 0.06 0.43 -0.75 4.35 4.12 2yupA9 LEU 30 HB2 0.08 -0.07 0.07 -0.04 1.64 1.67 2yupA9 LEU 30 HB3 0.04 -0.01 0.08 -0.04 1.64 1.70 2yupA9 LEU 30 HG 0.05 -0.07 0.13 -0.04 1.64 1.71 2yupA9 LEU 30 HD13 0.06 0.02 0.04 -0.04 0.93 1.00 2yupA9 LEU 30 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 2yupA9 GLU 31 H 0.03 0.10 0.17 -0.55 8.60 8.35 2yupA9 GLU 31 HA 0.04 0.14 0.30 -0.75 4.29 4.01 2yupA9 GLU 31 HB2 0.02 0.02 0.16 -0.04 2.09 2.24 2yupA9 GLU 31 HB3 0.02 -0.12 0.14 -0.04 1.99 1.98 2yupA9 GLU 31 HG2 0.03 0.08 -0.18 -0.04 2.34 2.23 2yupA9 GLU 31 HG3 0.03 0.03 0.04 -0.04 2.34 2.39 2yupA9 VAL 32 H 0.03 0.00 -0.16 -0.55 8.24 7.57 2yupA9 VAL 32 HA 0.04 0.07 0.39 -0.75 4.13 3.88 2yupA9 VAL 32 HB -0.00 -0.01 -0.00 -0.04 2.12 2.07 2yupA9 VAL 32 HG13 -0.02 0.01 0.04 -0.04 0.97 0.95 2yupA9 VAL 32 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.85 2yupA9 GLU 33 H 0.09 -0.06 -0.51 -0.55 8.60 7.57 2yupA9 GLU 33 HA 0.13 0.07 0.44 -0.75 4.29 4.17 2yupA9 GLU 33 HB2 0.15 -0.01 0.06 -0.04 2.09 2.25 2yupA9 GLU 33 HB3 0.32 -0.02 -0.05 -0.04 1.99 2.21 2yupA9 GLU 33 HG2 0.22 0.05 -0.04 -0.04 2.34 2.53 2yupA9 GLU 33 HG3 0.14 -0.09 0.00 -0.04 2.34 2.35 2yupA9 LEU 34 H 0.11 0.52 0.36 -0.55 8.37 8.82 2yupA9 LEU 34 HA 0.10 0.09 0.53 -0.75 4.35 4.32 2yupA9 LEU 34 HB2 0.14 -0.06 -0.13 -0.04 1.64 1.55 2yupA9 LEU 34 HB3 0.25 0.11 -0.06 -0.04 1.64 1.89 2yupA9 LEU 34 HG 0.14 0.12 -0.58 -0.04 1.64 1.28 2yupA9 LEU 34 HD13 0.08 0.00 -0.25 -0.04 0.93 0.72 2yupA9 LEU 34 HD23 0.07 -0.02 -0.38 -0.04 0.89 0.52 2yupA9 SER 35 H 0.08 0.15 0.12 -0.55 8.46 8.27 2yupA9 SER 35 HA -0.02 0.12 0.65 -0.75 4.49 4.48 2yupA9 SER 35 HB2 0.04 -0.02 0.04 -0.04 3.95 3.97 2yupA9 SER 35 HB3 0.01 0.15 0.10 -0.04 3.93 4.15 2yupA9 PHE 36 H -0.40 0.30 0.21 -0.55 8.34 7.89 2yupA9 PHE 36 HA -0.01 0.09 0.50 -0.75 4.62 4.44 2yupA9 PHE 36 HB2 -0.09 0.01 -0.12 -0.04 3.15 2.91 2yupA9 PHE 36 HB3 -0.15 0.14 -0.24 -0.04 3.06 2.77 2yupA9 PHE 36 HD2 -0.18 0.02 -0.54 -0.04 7.28 6.53 2yupA9 PHE 36 HE2 -0.14 0.07 -0.13 -0.04 7.38 7.15 2yupA9 PHE 36 HZ 0.06 0.02 -0.11 -0.04 7.32 7.25 2yupA9 ARG 37 H 0.16 0.18 0.11 -0.55 8.46 8.35 2yupA9 ARG 37 HA 0.09 0.09 0.91 -0.75 4.34 4.68 2yupA9 ARG 37 HB2 0.06 -0.02 0.13 -0.04 1.90 2.03 2yupA9 ARG 37 HB3 0.05 0.12 0.01 -0.04 1.80 1.94 2yupA9 ARG 37 HG2 0.03 -0.02 -0.16 -0.04 1.67 1.49 2yupA9 ARG 37 HG3 0.03 0.02 -0.02 -0.04 1.67 1.66 2yupA9 ARG 37 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2yupA9 ARG 37 HD3 0.03 -0.05 0.08 -0.04 3.22 3.23 2yupA9 LYS 38 H 0.09 0.06 0.01 -0.55 8.42 8.03 2yupA9 LYS 38 HA 0.08 0.01 -0.01 -0.75 4.32 3.65 2yupA9 LYS 38 HB2 0.01 -0.02 -0.16 -0.04 1.87 1.66 2yupA9 LYS 38 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 2yupA9 LYS 38 HG2 -0.02 0.03 -0.13 -0.04 1.46 1.30 2yupA9 LYS 38 HG3 -0.06 0.17 0.06 -0.04 1.46 1.58 2yupA9 LYS 38 HD2 -0.03 -0.09 -0.04 -0.04 1.69 1.49 2yupA9 LYS 38 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 2yupA9 LYS 38 HE2 -0.10 -0.07 0.05 -0.04 2.99 2.83 2yupA9 LYS 38 HE3 -0.18 0.28 0.16 -0.04 2.99 3.21 2yupA9 GLY 39 H -0.00 0.61 0.19 -0.55 8.43 8.69 2yupA9 GLY 39 HA2 0.02 0.01 0.43 -0.51 4.01 3.95 2yupA9 GLY 39 HA3 0.03 0.09 0.61 -0.51 4.01 4.23 2yupA9 GLU 40 H 0.05 0.61 -0.53 -0.55 8.60 8.19 2yupA9 GLU 40 HA 0.07 -0.00 0.34 -0.75 4.29 3.95 2yupA9 GLU 40 HB2 0.04 0.05 0.02 -0.04 2.09 2.16 2yupA9 GLU 40 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.90 2yupA9 GLU 40 HG2 0.04 -0.01 0.09 -0.04 2.34 2.42 2yupA9 GLU 40 HG3 0.06 0.19 0.14 -0.04 2.34 2.70 2yupA9 HIS 41 H 0.11 0.12 0.15 -0.55 8.41 8.25 2yupA9 HIS 41 HA -0.07 0.32 1.10 -0.75 4.63 5.22 2yupA9 HIS 41 HB2 -0.03 -0.06 0.20 -0.04 3.26 3.34 2yupA9 HIS 41 HB3 -0.03 -0.01 0.06 -0.04 3.20 3.17 2yupA9 HIS 41 HD2 -0.03 0.26 -0.12 -0.04 6.97 7.04 2yupA9 HIS 41 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 2yupA9 ILE 42 H -0.18 0.29 0.06 -0.55 8.25 7.87 2yupA9 ILE 42 HA -0.08 0.20 0.77 -0.75 4.18 4.32 2yupA9 ILE 42 HB -0.24 -0.03 -0.06 -0.04 1.89 1.51 2yupA9 ILE 42 HG12 -0.35 0.07 -0.20 -0.04 1.49 0.97 2yupA9 ILE 42 HG13 -0.32 -0.06 -0.28 -0.04 1.21 0.50 2yupA9 ILE 42 HG23 -0.08 0.02 -0.21 -0.04 0.93 0.62 2yupA9 ILE 42 HD13 -1.34 -0.01 -0.25 -0.04 0.88 -0.76 2yupA9 CYS 43 H -0.02 0.25 0.24 -0.55 8.50 8.42 2yupA9 CYS 43 HA 0.02 0.22 0.60 -0.75 4.58 4.67 2yupA9 CYS 43 HB2 -0.05 0.01 0.13 -0.04 2.97 3.03 2yupA9 CYS 43 HB3 -0.14 -0.07 0.11 -0.04 2.97 2.83 2yupA9 LEU 44 H 0.06 0.38 0.00 -0.55 8.37 8.27 2yupA9 LEU 44 HA 0.11 0.05 0.39 -0.75 4.35 4.14 2yupA9 LEU 44 HB2 0.10 -0.08 0.13 -0.04 1.64 1.74 2yupA9 LEU 44 HB3 0.12 -0.03 -0.11 -0.04 1.64 1.58 2yupA9 LEU 44 HG 0.02 0.12 -0.25 -0.04 1.64 1.49 2yupA9 LEU 44 HD13 -0.07 0.01 -0.18 -0.04 0.93 0.65 2yupA9 LEU 44 HD23 0.04 -0.00 -0.28 -0.04 0.89 0.60 2yupA9 ILE 45 H 0.07 0.37 0.35 -0.55 8.25 8.50 2yupA9 ILE 45 HA 0.25 0.11 0.70 -0.75 4.18 4.48 2yupA9 ILE 45 HB 0.04 -0.00 0.18 -0.04 1.89 2.06 2yupA9 ILE 45 HG12 -0.35 -0.03 -0.06 -0.04 1.49 1.01 2yupA9 ILE 45 HG13 -0.11 0.15 -0.02 -0.04 1.21 1.19 2yupA9 ILE 45 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.89 2yupA9 ILE 45 HD13 -0.05 0.00 -0.10 -0.04 0.88 0.69 2yupA9 ARG 46 H 0.07 0.36 0.17 -0.55 8.46 8.51 2yupA9 ARG 46 HA 0.07 0.20 0.89 -0.75 4.34 4.75 2yupA9 ARG 46 HB2 0.03 -0.04 0.14 -0.04 1.90 1.98 2yupA9 ARG 46 HB3 0.02 0.04 -0.05 -0.04 1.80 1.76 2yupA9 ARG 46 HG2 0.07 0.17 -0.21 -0.04 1.67 1.65 2yupA9 ARG 46 HG3 0.05 -0.04 -0.17 -0.04 1.67 1.47 2yupA9 ARG 46 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 2yupA9 ARG 46 HD3 0.02 0.01 -0.04 -0.04 3.22 3.18 2yupA9 LYS 47 H 0.06 0.22 -0.06 -0.55 8.42 8.09 2yupA9 LYS 47 HA 0.05 -0.06 0.40 -0.75 4.32 3.96 2yupA9 LYS 47 HB2 0.17 0.02 0.02 -0.04 1.87 2.04 2yupA9 LYS 47 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 2yupA9 LYS 47 HG2 -0.20 -0.04 -0.35 -0.04 1.46 0.83 2yupA9 LYS 47 HG3 -0.60 0.13 -0.14 -0.04 1.46 0.82 2yupA9 LYS 47 HD2 0.21 0.01 -0.08 -0.04 1.69 1.79 2yupA9 LYS 47 HD3 0.03 -0.02 -0.11 -0.04 1.68 1.54 2yupA9 LYS 47 HE2 -0.09 0.13 -0.28 -0.04 2.99 2.71 2yupA9 LYS 47 HE3 0.05 -0.00 -0.12 -0.04 2.99 2.88 2yupA9 VAL 48 H -0.13 -0.12 0.40 -0.55 8.24 7.84 2yupA9 VAL 48 HA -0.08 0.05 0.29 -0.75 4.13 3.63 2yupA9 VAL 48 HB -0.07 -0.11 -0.45 -0.04 2.12 1.45 2yupA9 VAL 48 HG13 -0.10 -0.01 -0.13 -0.04 0.97 0.68 2yupA9 VAL 48 HG23 -0.05 0.02 -0.06 -0.04 0.95 0.82 2yupA9 ASN 49 H -0.34 0.67 -0.06 -0.55 8.53 8.26 2yupA9 ASN 49 HA -0.12 0.23 0.55 -0.75 4.76 4.66 2yupA9 ASN 49 HB2 0.11 -0.16 -0.03 -0.04 2.88 2.76 2yupA9 ASN 49 HB3 0.03 -0.15 0.16 -0.04 2.79 2.79 2yupA9 ASN 49 HD21 -0.09 -0.14 -0.21 -0.04 7.03 6.55 2yupA9 ASN 49 HD22 -0.10 0.05 -0.08 -0.04 7.74 7.56 2yupA9 GLU 50 H -0.05 0.16 0.13 -0.55 8.60 8.30 2yupA9 GLU 50 HA -0.05 0.13 0.35 -0.75 4.29 3.96 2yupA9 GLU 50 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 2yupA9 GLU 50 HB3 -0.00 0.03 0.12 -0.04 1.99 2.10 2yupA9 GLU 50 HG2 0.01 -0.03 0.10 -0.04 2.34 2.38 2yupA9 GLU 50 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.20 2yupA9 ASN 51 H -0.01 -0.11 -0.34 -0.55 8.53 7.52 2yupA9 ASN 51 HA 0.00 0.20 0.90 -0.75 4.76 5.11 2yupA9 ASN 51 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 2yupA9 ASN 51 HB3 -0.27 -0.04 0.01 -0.04 2.79 2.45 2yupA9 ASN 51 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.01 2yupA9 ASN 51 HD22 0.02 0.06 -0.04 -0.04 7.74 7.74 2yupA9 TRP 52 H 0.14 -0.09 -0.02 -0.55 7.97 7.45 2yupA9 TRP 52 HA -0.12 0.19 0.60 -0.75 4.62 4.52 2yupA9 TRP 52 HB2 -0.18 -0.04 -0.01 -0.04 3.23 2.96 2yupA9 TRP 52 HB3 -0.16 0.02 -0.00 -0.04 3.23 3.04 2yupA9 TRP 52 HD1 -0.08 -0.08 -0.00 -0.04 7.22 7.02 2yupA9 TRP 52 HE1 -0.03 0.03 -0.04 -0.04 10.20 10.12 2yupA9 TRP 52 HE3 -0.11 -0.02 -0.17 -0.04 7.59 7.25 2yupA9 TRP 52 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 2yupA9 TRP 52 HZ3 -0.07 0.04 -0.15 -0.04 7.13 6.91 2yupA9 TRP 52 HH2 -0.01 0.02 -0.06 -0.04 7.19 7.09 2yupA9 TYR 53 H -0.08 0.30 0.27 -0.55 8.29 8.24 2yupA9 TYR 53 HA -0.14 -0.12 0.79 -0.75 4.56 4.33 2yupA9 TYR 53 HB2 -0.81 0.10 -0.09 -0.04 3.06 2.21 2yupA9 TYR 53 HB3 -0.44 -0.01 -0.17 -0.04 2.98 2.32 2yupA9 TYR 53 HD2 -0.13 -0.05 -0.26 -0.04 7.15 6.67 2yupA9 TYR 53 HE2 -0.03 0.01 -0.12 -0.04 6.85 6.66 2yupA9 GLU 54 H -0.02 0.16 0.26 -0.55 8.60 8.45 2yupA9 GLU 54 HA 0.03 0.28 1.15 -0.75 4.29 5.00 2yupA9 GLU 54 HB2 -0.00 -0.10 0.11 -0.04 2.09 2.05 2yupA9 GLU 54 HB3 0.02 0.18 0.36 -0.04 1.99 2.50 2yupA9 GLU 54 HG2 0.05 -0.03 -0.12 -0.04 2.34 2.20 2yupA9 GLU 54 HG3 0.05 0.16 0.01 -0.04 2.34 2.52 2yupA9 GLY 55 H 0.32 0.37 0.23 -0.55 8.43 8.81 2yupA9 GLY 55 HA2 0.13 0.13 0.98 -0.51 4.01 4.74 2yupA9 GLY 55 HA3 0.35 -0.03 0.19 -0.51 4.01 4.01 2yupA9 ARG 56 H 0.05 0.23 0.21 -0.55 8.46 8.39 2yupA9 ARG 56 HA 0.04 0.11 0.64 -0.75 4.34 4.37 2yupA9 ARG 56 HB2 -0.00 0.10 0.15 -0.04 1.90 2.11 2yupA9 ARG 56 HB3 -0.00 0.09 -0.20 -0.04 1.80 1.64 2yupA9 ARG 56 HG2 -0.08 0.05 -0.03 -0.04 1.67 1.57 2yupA9 ARG 56 HG3 -0.04 -0.13 -0.23 -0.04 1.67 1.23 2yupA9 ARG 56 HD2 -0.06 0.04 -0.05 -0.04 3.22 3.10 2yupA9 ARG 56 HD3 -0.09 -0.03 -0.04 -0.04 3.22 3.02 2yupA9 ILE 57 H 0.01 0.60 0.14 -0.55 8.25 8.45 2yupA9 ILE 57 HA -0.01 0.16 0.97 -0.75 4.18 4.55 2yupA9 ILE 57 HB 0.02 0.10 0.22 -0.04 1.89 2.19 2yupA9 ILE 57 HG12 0.02 -0.09 -0.33 -0.04 1.49 1.06 2yupA9 ILE 57 HG13 0.05 0.06 -0.04 -0.04 1.21 1.24 2yupA9 ILE 57 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 2yupA9 ILE 57 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.70 2yupA9 THR 58 H -0.01 0.18 -0.05 -0.55 8.28 7.84 2yupA9 THR 58 HA -0.01 -0.02 0.34 -0.75 4.39 3.94 2yupA9 THR 58 HB -0.02 0.01 0.13 -0.04 4.32 4.40 2yupA9 THR 58 HG23 -0.00 0.01 0.12 -0.04 1.22 1.31 2yupA9 GLY 59 H 0.00 0.10 0.13 -0.55 8.43 8.12 2yupA9 GLY 59 HA2 0.00 -0.04 0.39 -0.51 4.01 3.86 2yupA9 GLY 59 HA3 0.00 0.20 0.94 -0.51 4.01 4.65 2yupA9 THR 60 H 0.01 0.81 0.09 -0.55 8.28 8.65 2yupA9 THR 60 HA 0.01 0.14 1.02 -0.75 4.39 4.81 2yupA9 THR 60 HB 0.02 -0.09 0.10 -0.04 4.32 4.30 2yupA9 THR 60 HG23 0.01 0.03 -0.11 -0.04 1.22 1.12 2yupA9 GLY 61 H 0.01 0.16 0.16 -0.55 8.43 8.21 2yupA9 GLY 61 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 2yupA9 GLY 61 HA3 0.02 0.00 0.32 -0.51 4.01 3.83 2yupA9 ARG 62 H 0.02 -0.11 -0.68 -0.55 8.46 7.14 2yupA9 ARG 62 HA 0.04 -0.00 0.32 -0.75 4.34 3.95 2yupA9 ARG 62 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 2yupA9 ARG 62 HB3 0.05 0.01 -0.02 -0.04 1.80 1.80 2yupA9 ARG 62 HG2 0.04 0.03 0.03 -0.04 1.67 1.73 2yupA9 ARG 62 HG3 0.04 0.04 0.04 -0.04 1.67 1.74 2yupA9 ARG 62 HD2 0.02 -0.11 -0.00 -0.04 3.22 3.09 2yupA9 ARG 62 HD3 0.03 0.01 0.02 -0.04 3.22 3.23 2yupA9 GLN 63 H 0.05 0.18 0.14 -0.55 8.47 8.29 2yupA9 GLN 63 HA 0.06 -0.07 0.55 -0.75 4.36 4.16 2yupA9 GLN 63 HB2 0.03 0.13 0.04 -0.04 2.15 2.30 2yupA9 GLN 63 HB3 0.03 -0.00 0.07 -0.04 2.02 2.08 2yupA9 GLN 63 HG2 0.04 -0.02 -0.17 -0.04 2.40 2.21 2yupA9 GLN 63 HG3 0.04 0.16 0.23 -0.04 2.39 2.77 2yupA9 GLN 63 HE21 0.01 0.05 -0.06 -0.04 6.97 6.93 2yupA9 GLN 63 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.56 2yupA9 GLY 64 H 0.13 0.21 0.08 -0.55 8.43 8.29 2yupA9 GLY 64 HA2 0.07 0.02 0.47 -0.51 4.01 4.05 2yupA9 GLY 64 HA3 0.09 0.20 0.51 -0.51 4.01 4.31 2yupA9 ILE 65 H 0.13 0.73 0.41 -0.55 8.25 8.97 2yupA9 ILE 65 HA 0.11 0.28 1.18 -0.75 4.18 5.00 2yupA9 ILE 65 HB 0.18 -0.13 0.04 -0.04 1.89 1.94 2yupA9 ILE 65 HG12 0.02 -0.03 0.02 -0.04 1.49 1.46 2yupA9 ILE 65 HG13 0.19 0.07 -0.14 -0.04 1.21 1.28 2yupA9 ILE 65 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 2yupA9 ILE 65 HD13 -0.13 -0.03 -0.11 -0.04 0.88 0.57 2yupA9 PHE 66 H -0.17 0.35 0.35 -0.55 8.34 8.32 2yupA9 PHE 66 HA -0.15 0.08 0.54 -0.75 4.62 4.34 2yupA9 PHE 66 HB2 0.04 0.05 0.02 -0.04 3.15 3.22 2yupA9 PHE 66 HB3 0.04 0.20 -0.07 -0.04 3.06 3.19 2yupA9 PHE 66 HD2 0.01 0.06 -0.42 -0.04 7.28 6.89 2yupA9 PHE 66 HE2 -0.11 -0.07 -0.23 -0.04 7.38 6.92 2yupA9 PHE 66 HZ -0.11 -0.02 -0.33 -0.04 7.32 6.83 2yupA9 PRO 67 HA -0.57 0.07 0.45 -0.51 4.44 3.88 2yupA9 PRO 67 HB2 -0.26 -0.06 -0.04 -0.04 2.28 1.88 2yupA9 PRO 67 HB3 -0.76 0.03 0.07 -0.04 2.02 1.32 2yupA9 PRO 67 HG2 -1.02 0.02 0.09 -0.04 2.03 1.08 2yupA9 PRO 67 HG3 -1.21 0.07 0.06 -0.04 2.03 0.90 2yupA9 PRO 67 HD2 -0.48 0.18 0.21 -0.04 3.68 3.54 2yupA9 PRO 67 HD3 -0.57 0.12 0.14 -0.04 3.65 3.30 2yupA9 ALA 68 H -0.08 0.66 0.35 -0.55 8.40 8.78 2yupA9 ALA 68 HA 0.05 0.05 0.39 -0.75 4.34 4.08 2yupA9 ALA 68 HB3 0.16 0.05 0.10 -0.04 1.41 1.68 2yupA9 SER 69 H 0.05 0.07 0.05 -0.55 8.46 8.07 2yupA9 SER 69 HA 0.06 0.09 0.32 -0.75 4.49 4.21 2yupA9 SER 69 HB2 0.15 -0.06 -0.01 -0.04 3.95 3.99 2yupA9 SER 69 HB3 0.00 0.04 0.03 -0.04 3.93 3.97 2yupA9 TYR 70 H 0.41 -0.03 -0.98 -0.55 8.29 7.14 2yupA9 TYR 70 HA 0.13 0.03 0.48 -0.75 4.56 4.44 2yupA9 TYR 70 HB2 0.25 0.27 0.05 -0.04 3.06 3.59 2yupA9 TYR 70 HB3 0.38 0.01 -0.01 -0.04 2.98 3.32 2yupA9 TYR 70 HD2 0.17 -0.05 -0.12 -0.04 7.15 7.11 2yupA9 TYR 70 HE2 0.09 -0.02 -0.04 -0.04 6.85 6.84 2yupA9 VAL 71 H 0.25 0.34 0.03 -0.55 8.24 8.31 2yupA9 VAL 71 HA 0.09 -0.13 0.90 -0.75 4.13 4.23 2yupA9 VAL 71 HB -0.13 -0.08 -0.17 -0.04 2.12 1.70 2yupA9 VAL 71 HG13 -0.34 -0.02 -0.19 -0.04 0.97 0.37 2yupA9 VAL 71 HG23 0.10 0.02 -0.21 -0.04 0.95 0.81 2yupA9 GLN 72 H -0.06 0.50 0.19 -0.55 8.47 8.55 2yupA9 GLN 72 HA -0.01 0.18 0.91 -0.75 4.36 4.69 2yupA9 GLN 72 HB2 -0.02 0.02 0.01 -0.04 2.15 2.12 2yupA9 GLN 72 HB3 -0.06 -0.01 0.20 -0.04 2.02 2.11 2yupA9 GLN 72 HG2 -0.03 -0.01 -0.06 -0.04 2.40 2.25 2yupA9 GLN 72 HG3 -0.05 -0.03 -0.40 -0.04 2.39 1.87 2yupA9 GLN 72 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2yupA9 GLN 72 HE22 -0.00 -0.05 0.02 -0.04 7.69 7.61 2yupA9 VAL 73 H -0.05 0.21 0.11 -0.55 8.24 7.96 2yupA9 VAL 73 HA -0.13 0.08 0.73 -0.75 4.13 4.06 2yupA9 VAL 73 HB -0.06 0.02 0.11 -0.04 2.12 2.15 2yupA9 VAL 73 HG13 -0.08 -0.00 -0.18 -0.04 0.97 0.66 2yupA9 VAL 73 HG23 -0.26 0.00 -0.12 -0.04 0.95 0.54 2yupA9 SER 74 H -0.07 0.38 0.32 -0.55 8.46 8.55 2yupA9 SER 74 HA -0.03 0.22 0.94 -0.75 4.49 4.87 2yupA9 SER 74 HB2 -0.05 -0.02 -0.12 -0.04 3.95 3.72 2yupA9 SER 74 HB3 -0.04 0.00 0.01 -0.04 3.93 3.87 2yupA9 ARG 75 H -0.03 0.38 0.25 -0.55 8.46 8.50 2yupA9 ARG 75 HA -0.00 0.21 0.91 -0.75 4.34 4.71 2yupA9 ARG 75 HB2 0.01 0.07 -0.06 -0.04 1.90 1.88 2yupA9 ARG 75 HB3 0.01 -0.14 0.21 -0.04 1.80 1.84 2yupA9 ARG 75 HG2 0.03 0.01 -0.09 -0.04 1.67 1.58 2yupA9 ARG 75 HG3 0.02 0.12 -0.33 -0.04 1.67 1.45 2yupA9 ARG 75 HD2 0.00 0.02 0.05 -0.04 3.22 3.24 2yupA9 ARG 75 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2yupA9 GLU 76 H 0.00 0.18 0.02 -0.55 8.60 8.26 2yupA9 GLU 76 HA 0.03 0.00 0.43 -0.75 4.29 3.99 2yupA9 GLU 76 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 2yupA9 GLU 76 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 2yupA9 GLU 76 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.33 2yupA9 GLU 76 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 2yupA9 PRO 77 HA 0.06 0.18 0.41 -0.51 4.44 4.58 2yupA9 PRO 77 HB2 0.09 0.06 0.05 -0.04 2.28 2.44 2yupA9 PRO 77 HB3 0.12 0.06 0.12 -0.04 2.02 2.27 2yupA9 PRO 77 HG2 0.11 -0.00 -0.06 -0.04 2.03 2.04 2yupA9 PRO 77 HG3 0.16 -0.05 -0.07 -0.04 2.03 2.03 2yupA9 PRO 77 HD2 0.15 0.07 0.16 -0.04 3.68 4.02 2yupA9 PRO 77 HD3 0.09 0.11 0.18 -0.04 3.65 3.99 2yupA9 ARG 78 H 0.04 0.31 0.21 -0.55 8.46 8.47 2yupA9 ARG 78 HA 0.02 0.08 0.84 -0.75 4.34 4.52 2yupA9 ARG 78 HB2 0.01 0.13 -0.08 -0.04 1.90 1.93 2yupA9 ARG 78 HB3 0.00 0.12 0.09 -0.04 1.80 1.97 2yupA9 ARG 78 HG2 0.01 -0.36 0.00 -0.04 1.67 1.28 2yupA9 ARG 78 HG3 0.00 0.08 -0.00 -0.04 1.67 1.71 2yupA9 ARG 78 HD2 -0.00 0.08 -0.72 -0.04 3.22 2.54 2yupA9 ARG 78 HD3 -0.00 -0.06 -0.25 -0.04 3.22 2.87 2yupA9 LEU 79 H 0.01 0.03 0.13 -0.55 8.37 8.00 2yupA9 LEU 79 HA 0.01 0.29 0.98 -0.75 4.35 4.88 2yupA9 LEU 79 HB2 0.01 -0.08 0.13 -0.04 1.64 1.66 2yupA9 LEU 79 HB3 0.01 0.05 -0.01 -0.04 1.64 1.64 2yupA9 LEU 79 HG 0.01 0.03 -0.04 -0.04 1.64 1.60 2yupA9 LEU 79 HD13 0.02 0.04 0.02 -0.04 0.93 0.97 2yupA9 LEU 79 HD23 0.03 -0.06 -0.31 -0.04 0.89 0.51 2yupA9 ARG 80 H 0.01 0.02 0.11 -0.55 8.46 8.04 2yupA9 ARG 80 HA 0.00 0.29 0.82 -0.75 4.34 4.69 2yupA9 ARG 80 HB2 0.00 -0.05 0.06 -0.04 1.90 1.86 2yupA9 ARG 80 HB3 0.00 0.05 0.17 -0.04 1.80 1.97 2yupA9 ARG 80 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 2yupA9 ARG 80 HG3 0.00 0.11 0.00 -0.04 1.67 1.74 2yupA9 ARG 80 HD2 0.00 0.06 -0.68 -0.04 3.22 2.56 2yupA9 ARG 80 HD3 0.00 -0.05 -0.15 -0.04 3.22 2.98 2yupA9 LEU 81 H 0.00 0.09 -0.15 -0.55 8.37 7.77 2yupA9 LEU 81 HA 0.00 0.06 0.31 -0.75 4.35 3.98 2yupA9 LEU 81 HB2 0.00 0.08 -0.07 -0.04 1.64 1.61 2yupA9 LEU 81 HB3 0.00 0.03 0.14 -0.04 1.64 1.78 2yupA9 LEU 81 HG 0.00 0.00 -0.03 -0.04 1.64 1.57 2yupA9 LEU 81 HD13 -0.00 0.02 -0.19 -0.04 0.93 0.71 2yupA9 LEU 81 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 2yupA9 CYS 82 H 0.00 -0.17 -0.34 -0.55 8.50 7.45 2yupA9 CYS 82 HA 0.00 0.20 0.69 -0.75 4.58 4.72 2yupA9 CYS 82 HB2 0.00 -0.12 -0.03 -0.04 2.97 2.78 2yupA9 CYS 82 HB3 0.00 0.03 0.06 -0.04 2.97 3.02 2yupA9 ASP 83 H 0.00 0.12 0.14 -0.55 8.40 8.11 2yupA9 ASP 83 HA 0.00 0.16 0.71 -0.75 4.63 4.75 2yupA9 ASP 83 HB2 0.00 0.02 0.08 -0.04 2.71 2.77 2yupA9 ASP 83 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 2yupA9 ASP 84 H 0.00 0.28 0.09 -0.55 8.40 8.23 2yupA9 ASP 84 HA 0.01 0.06 0.60 -0.75 4.63 4.54 2yupA9 ASP 84 HB2 0.01 0.07 -0.14 -0.04 2.71 2.61 2yupA9 ASP 84 HB3 0.01 0.03 -0.09 -0.04 2.70 2.61 2yupA9 SER 85 H 0.01 0.20 0.01 -0.55 8.46 8.12 2yupA9 SER 85 HA 0.01 0.19 0.86 -0.75 4.49 4.79 2yupA9 SER 85 HB2 0.00 -0.02 0.13 -0.04 3.95 4.02 2yupA9 SER 85 HB3 0.00 0.06 -0.00 -0.04 3.93 3.94 2yupA9 GLY 86 H 0.01 0.19 -0.10 -0.55 8.43 7.99 2yupA9 GLY 86 HA2 0.01 0.18 0.89 -0.51 4.01 4.59 2yupA9 GLY 86 HA3 0.02 0.03 0.32 -0.51 4.01 3.87 2yupA9 PRO 87 HA 0.01 0.04 0.43 -0.51 4.44 4.41 2yupA9 PRO 87 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 2yupA9 PRO 87 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 2yupA9 PRO 87 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 2yupA9 PRO 87 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2yupA9 PRO 87 HD2 0.02 0.02 0.15 -0.04 3.68 3.83 2yupA9 PRO 87 HD3 0.02 0.11 0.14 -0.04 3.65 3.88 2yupA9 SER 88 H 0.01 0.24 0.27 -0.55 8.46 8.43 2yupA9 SER 88 HA 0.00 0.06 0.33 -0.75 4.49 4.13 2yupA9 SER 88 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 2yupA9 SER 88 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 2yupA9 SER 89 H 0.00 0.10 -0.05 -0.55 8.46 7.96 2yupA9 SER 89 HA 0.00 0.23 0.80 -0.75 4.49 4.76 2yupA9 SER 89 HB2 0.00 0.05 -0.14 -0.04 3.95 3.82 2yupA9 SER 89 HB3 0.00 -0.05 0.02 -0.04 3.93 3.86 2yupA9 GLY 90 H 0.00 0.30 0.02 -0.55 8.43 8.20 2yupA9 GLY 90 HA2 0.00 0.08 0.20 -0.51 4.01 3.79 2yupA9 GLY 90 HA3 0.00 0.11 0.22 -0.51 4.01 3.83