============================================================================= 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 4.474 -10.611 0.252 -99.200 -91.000 TYR 17 0.840 4.630 -5.796 3.196 -99.200 -91.000 TYR 24 0.840 -11.651 8.465 -8.935 -99.200 -91.000 PHE 26 1.000 -2.230 13.501 -4.782 -99.200 -91.000 PHE 36 1.000 -2.032 7.441 -6.304 -99.200 -91.000 HIS 41 0.900 -1.992 -4.229 -9.079 -99.200 -91.000 TRP 52 1.040 -4.886 11.468 4.496 -99.200 -91.000 TRP6 52 1.020 -3.773 12.544 2.716 -99.200 -91.000 TYR 53 0.840 -5.251 2.976 3.942 -99.200 -91.000 PHE 66 1.000 -1.345 5.564 -1.347 -99.200 -91.000 TYR 70 0.840 -7.553 11.884 -4.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yupA10 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.65 2yupA10 GLY 1 HA3 0.00 -0.06 0.12 -0.51 4.01 3.57 2yupA10 SER 2 H 0.00 0.21 0.11 -0.55 8.46 8.23 2yupA10 SER 2 HA 0.00 0.09 0.82 -0.75 4.49 4.64 2yupA10 SER 2 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2yupA10 SER 2 HB3 0.00 0.07 0.01 -0.04 3.93 3.98 2yupA10 SER 3 H 0.00 0.07 0.12 -0.55 8.46 8.11 2yupA10 SER 3 HA 0.00 0.09 0.46 -0.75 4.49 4.29 2yupA10 SER 3 HB2 0.00 -0.09 0.14 -0.04 3.95 3.96 2yupA10 SER 3 HB3 0.00 0.02 0.11 -0.04 3.93 4.01 2yupA10 GLY 4 H 0.00 0.03 0.12 -0.55 8.43 8.03 2yupA10 GLY 4 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 2yupA10 GLY 4 HA3 0.00 0.11 0.36 -0.51 4.01 3.98 2yupA10 SER 5 H 0.00 0.07 0.10 -0.55 8.46 8.09 2yupA10 SER 5 HA 0.00 0.04 0.38 -0.75 4.49 4.15 2yupA10 SER 5 HB2 0.00 0.04 0.09 -0.04 3.95 4.05 2yupA10 SER 5 HB3 0.00 -0.02 0.16 -0.04 3.93 4.03 2yupA10 SER 6 H 0.00 0.21 0.42 -0.55 8.46 8.54 2yupA10 SER 6 HA 0.00 0.10 0.91 -0.75 4.49 4.75 2yupA10 SER 6 HB2 0.00 0.10 0.10 -0.04 3.95 4.11 2yupA10 SER 6 HB3 0.00 -0.03 0.08 -0.04 3.93 3.95 2yupA10 GLY 7 H 0.00 0.21 0.10 -0.55 8.43 8.20 2yupA10 GLY 7 HA2 0.00 0.13 0.66 -0.51 4.01 4.30 2yupA10 GLY 7 HA3 0.00 -0.08 0.36 -0.51 4.01 3.78 2yupA10 LYS 8 H 0.00 0.03 0.13 -0.55 8.42 8.03 2yupA10 LYS 8 HA 0.00 0.04 0.37 -0.75 4.32 3.97 2yupA10 LYS 8 HB2 0.00 -0.04 0.09 -0.04 1.87 1.87 2yupA10 LYS 8 HB3 0.00 0.11 0.09 -0.04 1.79 1.95 2yupA10 LYS 8 HG2 -0.00 0.01 0.10 -0.04 1.46 1.53 2yupA10 LYS 8 HG3 -0.00 -0.07 0.12 -0.04 1.46 1.47 2yupA10 LYS 8 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 2yupA10 LYS 8 HD3 -0.00 0.04 0.05 -0.04 1.68 1.72 2yupA10 LYS 8 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 2yupA10 LYS 8 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 2yupA10 PRO 9 HA 0.01 0.16 0.47 -0.51 4.44 4.57 2yupA10 PRO 9 HB2 0.01 0.02 -0.09 -0.04 2.28 2.18 2yupA10 PRO 9 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 2yupA10 PRO 9 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 2yupA10 PRO 9 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 2yupA10 PRO 9 HD2 0.00 0.03 0.23 -0.04 3.68 3.91 2yupA10 PRO 9 HD3 0.00 0.14 0.18 -0.04 3.65 3.94 2yupA10 PRO 10 HA 0.03 0.07 0.38 -0.51 4.44 4.40 2yupA10 PRO 10 HB2 0.03 -0.02 0.16 -0.04 2.28 2.42 2yupA10 PRO 10 HB3 0.02 0.04 0.10 -0.04 2.02 2.15 2yupA10 PRO 10 HG2 0.02 0.00 0.14 -0.04 2.03 2.15 2yupA10 PRO 10 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2yupA10 PRO 10 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 2yupA10 PRO 10 HD3 0.01 0.19 0.19 -0.04 3.65 4.01 2yupA10 THR 11 H 0.03 0.45 0.28 -0.55 8.28 8.49 2yupA10 THR 11 HA 0.07 0.15 0.93 -0.75 4.39 4.78 2yupA10 THR 11 HB 0.01 0.02 0.02 -0.04 4.32 4.33 2yupA10 THR 11 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.08 2yupA10 TYR 12 H 0.19 0.20 0.09 -0.55 8.29 8.22 2yupA10 TYR 12 HA 0.05 -0.02 0.43 -0.75 4.56 4.27 2yupA10 TYR 12 HB2 0.10 0.04 0.14 -0.04 3.06 3.31 2yupA10 TYR 12 HB3 0.06 0.06 0.23 -0.04 2.98 3.29 2yupA10 TYR 12 HD2 0.11 -0.02 0.10 -0.04 7.15 7.30 2yupA10 TYR 12 HE2 0.12 0.03 0.06 -0.04 6.85 7.02 2yupA10 GLN 13 H -0.08 0.27 0.34 -0.55 8.47 8.45 2yupA10 GLN 13 HA -0.27 0.18 0.68 -0.75 4.36 4.20 2yupA10 GLN 13 HB2 -0.07 0.08 0.07 -0.04 2.15 2.19 2yupA10 GLN 13 HB3 -0.08 -0.02 0.14 -0.04 2.02 2.03 2yupA10 GLN 13 HG2 -0.08 0.02 0.13 -0.04 2.40 2.43 2yupA10 GLN 13 HG3 -0.10 0.00 0.07 -0.04 2.39 2.32 2yupA10 GLN 13 HE21 -0.03 -0.00 0.03 -0.04 6.97 6.93 2yupA10 GLN 13 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 2yupA10 VAL 14 H -1.34 0.14 -0.61 -0.55 8.24 5.87 2yupA10 VAL 14 HA -0.14 -0.01 0.29 -0.75 4.13 3.52 2yupA10 VAL 14 HB -0.10 0.16 0.17 -0.04 2.12 2.31 2yupA10 VAL 14 HG13 0.05 0.04 0.04 -0.04 0.97 1.05 2yupA10 VAL 14 HG23 -0.29 0.01 -0.18 -0.04 0.95 0.45 2yupA10 LEU 15 H 0.03 -0.20 -0.10 -0.55 8.37 7.55 2yupA10 LEU 15 HA 0.01 0.32 0.85 -0.75 4.35 4.78 2yupA10 LEU 15 HB2 0.00 0.04 -0.01 -0.04 1.64 1.63 2yupA10 LEU 15 HB3 -0.02 0.12 -0.16 -0.04 1.64 1.54 2yupA10 LEU 15 HG 0.05 -0.04 -0.11 -0.04 1.64 1.49 2yupA10 LEU 15 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 2yupA10 LEU 15 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 2yupA10 GLU 16 H 0.16 -0.16 0.11 -0.55 8.60 8.16 2yupA10 GLU 16 HA -0.03 0.13 0.65 -0.75 4.29 4.28 2yupA10 GLU 16 HB2 -0.21 0.06 0.09 -0.04 2.09 1.99 2yupA10 GLU 16 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.00 2yupA10 GLU 16 HG2 0.36 -0.17 0.15 -0.04 2.34 2.64 2yupA10 GLU 16 HG3 -0.16 0.10 0.02 -0.04 2.34 2.26 2yupA10 TYR 17 H 0.34 -0.12 -0.01 -0.55 8.29 7.95 2yupA10 TYR 17 HA 0.05 0.26 0.81 -0.75 4.56 4.92 2yupA10 TYR 17 HB2 0.24 -0.11 0.12 -0.04 3.06 3.27 2yupA10 TYR 17 HB3 0.06 0.06 -0.05 -0.04 2.98 3.01 2yupA10 TYR 17 HD2 -0.13 -0.01 -0.08 -0.04 7.15 6.89 2yupA10 TYR 17 HE2 -0.12 -0.02 0.00 -0.04 6.85 6.66 2yupA10 GLY 18 H 0.11 0.30 0.14 -0.55 8.43 8.43 2yupA10 GLY 18 HA2 0.04 0.09 0.13 -0.51 4.01 3.77 2yupA10 GLY 18 HA3 0.02 0.22 0.18 -0.51 4.01 3.92 2yupA10 GLU 19 H -0.03 0.22 0.28 -0.55 8.60 8.51 2yupA10 GLU 19 HA -0.04 0.13 0.79 -0.75 4.29 4.41 2yupA10 GLU 19 HB2 -0.00 0.13 -0.18 -0.04 2.09 2.00 2yupA10 GLU 19 HB3 -0.05 -0.07 0.06 -0.04 1.99 1.89 2yupA10 GLU 19 HG2 -0.21 -0.01 -0.25 -0.04 2.34 1.83 2yupA10 GLU 19 HG3 -0.14 0.01 0.00 -0.04 2.34 2.17 2yupA10 ALA 20 H -0.12 0.43 0.24 -0.55 8.40 8.41 2yupA10 ALA 20 HA -0.13 0.36 1.13 -0.75 4.34 4.94 2yupA10 ALA 20 HB3 -0.11 -0.03 -0.11 -0.04 1.41 1.12 2yupA10 VAL 21 H -0.13 0.55 0.30 -0.55 8.24 8.41 2yupA10 VAL 21 HA -0.18 0.28 1.02 -0.75 4.13 4.49 2yupA10 VAL 21 HB -0.09 -0.04 0.10 -0.04 2.12 2.05 2yupA10 VAL 21 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 2yupA10 VAL 21 HG23 -0.25 0.04 -0.18 -0.04 0.95 0.52 2yupA10 ALA 22 H -0.16 0.45 0.08 -0.55 8.40 8.21 2yupA10 ALA 22 HA -0.16 -0.00 0.38 -0.75 4.34 3.80 2yupA10 ALA 22 HB3 -0.06 -0.01 -0.16 -0.04 1.41 1.15 2yupA10 GLN 23 H 0.08 0.29 0.40 -0.55 8.47 8.69 2yupA10 GLN 23 HA -0.15 0.10 0.76 -0.75 4.36 4.32 2yupA10 GLN 23 HB2 0.11 0.40 0.24 -0.04 2.15 2.86 2yupA10 GLN 23 HB3 -0.51 -0.06 0.04 -0.04 2.02 1.44 2yupA10 GLN 23 HG2 -0.03 0.07 -0.03 -0.04 2.40 2.37 2yupA10 GLN 23 HG3 0.01 0.02 -0.08 -0.04 2.39 2.30 2yupA10 GLN 23 HE21 -0.07 0.03 -0.28 -0.04 6.97 6.61 2yupA10 GLN 23 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.50 2yupA10 TYR 24 H 0.30 0.34 0.19 -0.55 8.29 8.57 2yupA10 TYR 24 HA 0.05 0.15 0.98 -0.75 4.56 4.98 2yupA10 TYR 24 HB2 -0.02 -0.02 0.08 -0.04 3.06 3.06 2yupA10 TYR 24 HB3 -0.02 0.02 0.04 -0.04 2.98 2.97 2yupA10 TYR 24 HD2 -0.02 0.14 0.10 -0.04 7.15 7.32 2yupA10 TYR 24 HE2 -0.03 0.03 -0.00 -0.04 6.85 6.80 2yupA10 THR 25 H 0.13 0.14 0.14 -0.55 8.28 8.15 2yupA10 THR 25 HA 0.13 0.14 0.56 -0.75 4.39 4.46 2yupA10 THR 25 HB 0.05 -0.00 0.15 -0.04 4.32 4.48 2yupA10 THR 25 HG23 0.00 0.05 -0.00 -0.04 1.22 1.23 2yupA10 PHE 26 H -0.18 0.28 0.35 -0.55 8.34 8.24 2yupA10 PHE 26 HA 0.01 0.17 0.83 -0.75 4.62 4.88 2yupA10 PHE 26 HB2 -0.24 0.06 0.05 -0.04 3.15 2.98 2yupA10 PHE 26 HB3 -0.98 -0.05 0.14 -0.04 3.06 2.12 2yupA10 PHE 26 HD2 -0.13 0.03 -0.16 -0.04 7.28 6.97 2yupA10 PHE 26 HE2 -0.04 -0.07 -0.22 -0.04 7.38 7.01 2yupA10 PHE 26 HZ 0.04 -0.07 -0.04 -0.04 7.32 7.21 2yupA10 LYS 27 H -1.57 0.20 0.11 -0.55 8.42 6.60 2yupA10 LYS 27 HA -0.33 0.16 0.91 -0.75 4.32 4.30 2yupA10 LYS 27 HB2 -0.22 0.06 -0.12 -0.04 1.87 1.54 2yupA10 LYS 27 HB3 -0.36 -0.02 0.11 -0.04 1.79 1.48 2yupA10 LYS 27 HG2 -0.20 -0.00 -0.29 -0.04 1.46 0.93 2yupA10 LYS 27 HG3 -0.14 0.03 -0.03 -0.04 1.46 1.28 2yupA10 LYS 27 HD2 -0.14 -0.01 -0.03 -0.04 1.69 1.46 2yupA10 LYS 27 HD3 -0.09 -0.02 -0.08 -0.04 1.68 1.45 2yupA10 LYS 27 HE2 -0.09 0.02 -0.05 -0.04 2.99 2.84 2yupA10 LYS 27 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 2yupA10 GLY 28 H -0.16 0.29 0.08 -0.55 8.43 8.10 2yupA10 GLY 28 HA2 -0.07 0.05 0.53 -0.51 4.01 4.01 2yupA10 GLY 28 HA3 0.18 0.06 0.10 -0.51 4.01 3.83 2yupA10 ASP 29 H 0.05 -0.11 0.19 -0.55 8.40 7.99 2yupA10 ASP 29 HA 0.04 0.23 0.90 -0.75 4.63 5.04 2yupA10 ASP 29 HB2 0.01 -0.07 0.03 -0.04 2.71 2.64 2yupA10 ASP 29 HB3 0.02 0.01 -0.03 -0.04 2.70 2.65 2yupA10 LEU 30 H 0.06 -0.16 0.20 -0.55 8.37 7.92 2yupA10 LEU 30 HA 0.04 0.07 0.41 -0.75 4.35 4.11 2yupA10 LEU 30 HB2 0.07 -0.07 0.07 -0.04 1.64 1.66 2yupA10 LEU 30 HB3 0.03 -0.01 0.11 -0.04 1.64 1.73 2yupA10 LEU 30 HG 0.04 -0.07 0.15 -0.04 1.64 1.72 2yupA10 LEU 30 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 2yupA10 LEU 30 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 2yupA10 GLU 31 H 0.03 0.09 0.17 -0.55 8.60 8.35 2yupA10 GLU 31 HA 0.05 0.15 0.34 -0.75 4.29 4.07 2yupA10 GLU 31 HB2 0.02 -0.11 0.21 -0.04 2.09 2.17 2yupA10 GLU 31 HB3 0.03 0.08 0.05 -0.04 1.99 2.11 2yupA10 GLU 31 HG2 0.02 -0.00 0.08 -0.04 2.34 2.39 2yupA10 GLU 31 HG3 0.03 0.07 0.08 -0.04 2.34 2.48 2yupA10 VAL 32 H 0.03 0.05 -0.05 -0.55 8.24 7.71 2yupA10 VAL 32 HA 0.06 -0.01 0.40 -0.75 4.13 3.82 2yupA10 VAL 32 HB -0.03 0.00 0.01 -0.04 2.12 2.07 2yupA10 VAL 32 HG13 -0.04 0.01 0.04 -0.04 0.97 0.94 2yupA10 VAL 32 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.77 2yupA10 GLU 33 H 0.09 -0.10 -0.78 -0.55 8.60 7.27 2yupA10 GLU 33 HA 0.23 0.06 0.48 -0.75 4.29 4.31 2yupA10 GLU 33 HB2 0.14 -0.04 0.11 -0.04 2.09 2.26 2yupA10 GLU 33 HB3 0.31 -0.07 -0.01 -0.04 1.99 2.18 2yupA10 GLU 33 HG2 0.26 0.08 -0.04 -0.04 2.34 2.60 2yupA10 GLU 33 HG3 0.11 -0.08 -0.04 -0.04 2.34 2.30 2yupA10 LEU 34 H 0.21 0.46 0.26 -0.55 8.37 8.75 2yupA10 LEU 34 HA 0.17 0.15 0.68 -0.75 4.35 4.59 2yupA10 LEU 34 HB2 0.22 0.00 -0.21 -0.04 1.64 1.61 2yupA10 LEU 34 HB3 0.36 0.07 -0.07 -0.04 1.64 1.96 2yupA10 LEU 34 HG 0.24 0.13 -0.49 -0.04 1.64 1.49 2yupA10 LEU 34 HD13 0.14 0.02 -0.26 -0.04 0.93 0.78 2yupA10 LEU 34 HD23 0.26 -0.03 -0.37 -0.04 0.89 0.72 2yupA10 SER 35 H 0.13 0.19 0.05 -0.55 8.46 8.29 2yupA10 SER 35 HA 0.03 0.09 0.58 -0.75 4.49 4.43 2yupA10 SER 35 HB2 0.03 -0.00 0.05 -0.04 3.95 3.99 2yupA10 SER 35 HB3 -0.04 0.11 0.04 -0.04 3.93 4.00 2yupA10 PHE 36 H -0.43 0.25 0.17 -0.55 8.34 7.78 2yupA10 PHE 36 HA 0.01 0.10 0.54 -0.75 4.62 4.51 2yupA10 PHE 36 HB2 -0.06 0.02 -0.13 -0.04 3.15 2.94 2yupA10 PHE 36 HB3 -0.08 0.11 -0.23 -0.04 3.06 2.82 2yupA10 PHE 36 HD2 -0.12 0.02 -0.49 -0.04 7.28 6.65 2yupA10 PHE 36 HE2 -0.17 0.09 -0.12 -0.04 7.38 7.13 2yupA10 PHE 36 HZ -0.10 0.01 -0.09 -0.04 7.32 7.10 2yupA10 ARG 37 H 0.16 0.16 0.09 -0.55 8.46 8.32 2yupA10 ARG 37 HA 0.10 0.10 0.81 -0.75 4.34 4.59 2yupA10 ARG 37 HB2 0.06 -0.02 0.10 -0.04 1.90 2.00 2yupA10 ARG 37 HB3 0.05 0.12 -0.02 -0.04 1.80 1.91 2yupA10 ARG 37 HG2 0.03 0.03 -0.02 -0.04 1.67 1.67 2yupA10 ARG 37 HG3 0.04 -0.04 -0.07 -0.04 1.67 1.56 2yupA10 ARG 37 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 2yupA10 ARG 37 HD3 0.02 0.03 -0.00 -0.04 3.22 3.23 2yupA10 LYS 38 H 0.10 0.08 0.04 -0.55 8.42 8.08 2yupA10 LYS 38 HA 0.08 0.02 0.06 -0.75 4.32 3.73 2yupA10 LYS 38 HB2 0.03 -0.07 -0.22 -0.04 1.87 1.57 2yupA10 LYS 38 HB3 0.02 -0.08 0.07 -0.04 1.79 1.76 2yupA10 LYS 38 HG2 -0.02 -0.04 -0.29 -0.04 1.46 1.07 2yupA10 LYS 38 HG3 -0.06 0.20 0.06 -0.04 1.46 1.62 2yupA10 LYS 38 HD2 -0.11 0.12 0.11 -0.04 1.69 1.77 2yupA10 LYS 38 HD3 -0.05 -0.11 0.01 -0.04 1.68 1.49 2yupA10 LYS 38 HE2 -0.13 0.03 0.10 -0.04 2.99 2.95 2yupA10 LYS 38 HE3 -0.14 -0.05 0.07 -0.04 2.99 2.83 2yupA10 GLY 39 H 0.01 0.32 0.22 -0.55 8.43 8.44 2yupA10 GLY 39 HA2 0.03 0.00 0.38 -0.51 4.01 3.91 2yupA10 GLY 39 HA3 0.02 0.17 0.90 -0.51 4.01 4.59 2yupA10 GLU 40 H 0.04 0.52 -0.11 -0.55 8.60 8.50 2yupA10 GLU 40 HA 0.04 0.03 0.38 -0.75 4.29 3.98 2yupA10 GLU 40 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 2yupA10 GLU 40 HB3 0.01 -0.00 -0.07 -0.04 1.99 1.88 2yupA10 GLU 40 HG2 0.04 0.05 0.04 -0.04 2.34 2.43 2yupA10 GLU 40 HG3 0.06 -0.14 0.07 -0.04 2.34 2.29 2yupA10 HIS 41 H 0.09 0.12 0.18 -0.55 8.41 8.26 2yupA10 HIS 41 HA -0.08 0.27 0.99 -0.75 4.63 5.07 2yupA10 HIS 41 HB2 -0.03 -0.05 0.23 -0.04 3.26 3.37 2yupA10 HIS 41 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.17 2yupA10 HIS 41 HD2 -0.04 0.27 -0.20 -0.04 6.97 6.96 2yupA10 HIS 41 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.65 2yupA10 ILE 42 H -0.14 0.38 0.14 -0.55 8.25 8.08 2yupA10 ILE 42 HA -0.04 0.18 0.86 -0.75 4.18 4.44 2yupA10 ILE 42 HB -0.25 -0.03 -0.04 -0.04 1.89 1.53 2yupA10 ILE 42 HG12 -0.23 0.04 -0.23 -0.04 1.49 1.03 2yupA10 ILE 42 HG13 -0.26 -0.05 -0.36 -0.04 1.21 0.50 2yupA10 ILE 42 HG23 0.05 0.03 -0.24 -0.04 0.93 0.72 2yupA10 ILE 42 HD13 -1.14 -0.01 -0.24 -0.04 0.88 -0.54 2yupA10 CYS 43 H 0.01 0.24 0.25 -0.55 8.50 8.46 2yupA10 CYS 43 HA 0.03 0.18 0.56 -0.75 4.58 4.59 2yupA10 CYS 43 HB2 -0.03 0.02 0.14 -0.04 2.97 3.07 2yupA10 CYS 43 HB3 -0.03 -0.06 0.07 -0.04 2.97 2.91 2yupA10 LEU 44 H 0.07 0.32 -0.10 -0.55 8.37 8.12 2yupA10 LEU 44 HA 0.09 0.06 0.48 -0.75 4.35 4.23 2yupA10 LEU 44 HB2 0.03 -0.07 0.10 -0.04 1.64 1.66 2yupA10 LEU 44 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 2yupA10 LEU 44 HG -0.04 0.03 -0.21 -0.04 1.64 1.38 2yupA10 LEU 44 HD13 -0.21 -0.01 -0.07 -0.04 0.93 0.60 2yupA10 LEU 44 HD23 -0.20 -0.00 -0.20 -0.04 0.89 0.45 2yupA10 ILE 45 H 0.13 0.35 0.28 -0.55 8.25 8.47 2yupA10 ILE 45 HA 0.38 0.02 0.48 -0.75 4.18 4.31 2yupA10 ILE 45 HB 0.11 0.15 0.29 -0.04 1.89 2.40 2yupA10 ILE 45 HG12 0.17 -0.04 -0.02 -0.04 1.49 1.56 2yupA10 ILE 45 HG13 0.13 -0.01 -0.02 -0.04 1.21 1.27 2yupA10 ILE 45 HG23 0.14 -0.02 -0.08 -0.04 0.93 0.94 2yupA10 ILE 45 HD13 0.07 0.01 -0.11 -0.04 0.88 0.81 2yupA10 ARG 46 H 0.08 0.42 0.24 -0.55 8.46 8.65 2yupA10 ARG 46 HA 0.03 0.19 0.76 -0.75 4.34 4.57 2yupA10 ARG 46 HB2 0.03 -0.03 -0.04 -0.04 1.90 1.82 2yupA10 ARG 46 HB3 0.01 0.06 -0.12 -0.04 1.80 1.72 2yupA10 ARG 46 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.62 2yupA10 ARG 46 HG3 0.00 0.08 -0.30 -0.04 1.67 1.41 2yupA10 ARG 46 HD2 -0.00 0.00 -0.06 -0.04 3.22 3.12 2yupA10 ARG 46 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 2yupA10 LYS 47 H 0.03 0.19 0.06 -0.55 8.42 8.15 2yupA10 LYS 47 HA 0.03 -0.04 0.70 -0.75 4.32 4.25 2yupA10 LYS 47 HB2 0.06 0.01 0.07 -0.04 1.87 1.98 2yupA10 LYS 47 HB3 -0.04 0.01 0.01 -0.04 1.79 1.73 2yupA10 LYS 47 HG2 -0.32 0.25 -0.06 -0.04 1.46 1.28 2yupA10 LYS 47 HG3 -0.52 -0.07 0.01 -0.04 1.46 0.84 2yupA10 LYS 47 HD2 0.11 -0.03 -0.03 -0.04 1.69 1.70 2yupA10 LYS 47 HD3 -0.05 -0.06 -0.09 -0.04 1.68 1.45 2yupA10 LYS 47 HE2 -0.22 0.03 -0.03 -0.04 2.99 2.74 2yupA10 LYS 47 HE3 -0.52 -0.01 -0.13 -0.04 2.99 2.28 2yupA10 VAL 48 H -0.09 0.09 0.18 -0.55 8.24 7.86 2yupA10 VAL 48 HA -0.04 0.12 0.47 -0.75 4.13 3.93 2yupA10 VAL 48 HB -0.03 0.04 -0.15 -0.04 2.12 1.94 2yupA10 VAL 48 HG13 0.02 -0.02 -0.41 -0.04 0.97 0.52 2yupA10 VAL 48 HG23 -0.08 -0.02 -0.11 -0.04 0.95 0.71 2yupA10 ASN 49 H -0.14 0.58 0.10 -0.55 8.53 8.53 2yupA10 ASN 49 HA -0.06 0.25 0.69 -0.75 4.76 4.89 2yupA10 ASN 49 HB2 0.09 -0.14 0.06 -0.04 2.88 2.85 2yupA10 ASN 49 HB3 0.02 -0.11 0.17 -0.04 2.79 2.83 2yupA10 ASN 49 HD21 -0.09 0.02 0.01 -0.04 7.03 6.93 2yupA10 ASN 49 HD22 -0.05 -0.03 0.13 -0.04 7.74 7.75 2yupA10 GLU 50 H -0.03 0.17 0.13 -0.55 8.60 8.33 2yupA10 GLU 50 HA -0.07 0.14 0.36 -0.75 4.29 3.95 2yupA10 GLU 50 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 2yupA10 GLU 50 HB3 -0.02 0.04 0.12 -0.04 1.99 2.09 2yupA10 GLU 50 HG2 0.01 0.05 0.04 -0.04 2.34 2.39 2yupA10 GLU 50 HG3 0.01 -0.16 0.12 -0.04 2.34 2.27 2yupA10 ASN 51 H -0.01 -0.18 -0.62 -0.55 8.53 7.17 2yupA10 ASN 51 HA -0.08 0.26 0.92 -0.75 4.76 5.11 2yupA10 ASN 51 HB2 0.12 -0.07 0.04 -0.04 2.88 2.94 2yupA10 ASN 51 HB3 -0.09 -0.07 -0.02 -0.04 2.79 2.56 2yupA10 ASN 51 HD21 0.02 0.05 -0.01 -0.04 7.03 7.05 2yupA10 ASN 51 HD22 -0.02 -0.07 0.00 -0.04 7.74 7.61 2yupA10 TRP 52 H 0.29 -0.06 0.06 -0.55 7.97 7.71 2yupA10 TRP 52 HA -0.14 0.09 0.56 -0.75 4.62 4.37 2yupA10 TRP 52 HB2 -0.15 -0.06 0.06 -0.04 3.23 3.03 2yupA10 TRP 52 HB3 -0.16 0.10 0.03 -0.04 3.23 3.16 2yupA10 TRP 52 HD1 -0.08 -0.10 0.05 -0.04 7.22 7.05 2yupA10 TRP 52 HE1 -0.03 0.04 -0.02 -0.04 10.20 10.15 2yupA10 TRP 52 HE3 -0.12 0.02 -0.20 -0.04 7.59 7.26 2yupA10 TRP 52 HZ2 -0.03 0.03 -0.03 -0.04 7.44 7.37 2yupA10 TRP 52 HZ3 -0.14 0.09 -0.14 -0.04 7.13 6.90 2yupA10 TRP 52 HH2 -0.08 0.03 -0.04 -0.04 7.19 7.06 2yupA10 TYR 53 H -0.11 0.43 0.37 -0.55 8.29 8.43 2yupA10 TYR 53 HA -0.10 -0.00 1.04 -0.75 4.56 4.74 2yupA10 TYR 53 HB2 -0.61 0.03 0.01 -0.04 3.06 2.46 2yupA10 TYR 53 HB3 -0.26 -0.02 0.03 -0.04 2.98 2.68 2yupA10 TYR 53 HD2 -0.10 -0.06 -0.04 -0.04 7.15 6.90 2yupA10 TYR 53 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 2yupA10 GLU 54 H 0.04 0.34 0.21 -0.55 8.60 8.64 2yupA10 GLU 54 HA -0.06 0.27 1.14 -0.75 4.29 4.89 2yupA10 GLU 54 HB2 -0.00 -0.10 -0.11 -0.04 2.09 1.83 2yupA10 GLU 54 HB3 0.03 0.13 0.23 -0.04 1.99 2.34 2yupA10 GLU 54 HG2 0.05 -0.01 -0.12 -0.04 2.34 2.23 2yupA10 GLU 54 HG3 0.04 0.10 -0.08 -0.04 2.34 2.36 2yupA10 GLY 55 H 0.15 0.27 0.15 -0.55 8.43 8.45 2yupA10 GLY 55 HA2 0.14 0.12 1.09 -0.51 4.01 4.85 2yupA10 GLY 55 HA3 0.30 -0.01 0.32 -0.51 4.01 4.10 2yupA10 ARG 56 H 0.12 0.25 0.25 -0.55 8.46 8.52 2yupA10 ARG 56 HA 0.10 0.13 0.73 -0.75 4.34 4.55 2yupA10 ARG 56 HB2 0.04 0.11 0.06 -0.04 1.90 2.07 2yupA10 ARG 56 HB3 0.05 0.08 -0.21 -0.04 1.80 1.68 2yupA10 ARG 56 HG2 -0.00 0.00 -0.01 -0.04 1.67 1.62 2yupA10 ARG 56 HG3 0.01 -0.11 -0.19 -0.04 1.67 1.34 2yupA10 ARG 56 HD2 -0.01 0.05 -0.07 -0.04 3.22 3.15 2yupA10 ARG 56 HD3 -0.06 -0.01 -0.05 -0.04 3.22 3.05 2yupA10 ILE 57 H 0.06 0.83 0.15 -0.55 8.25 8.74 2yupA10 ILE 57 HA 0.02 0.17 0.83 -0.75 4.18 4.45 2yupA10 ILE 57 HB 0.05 -0.05 0.19 -0.04 1.89 2.04 2yupA10 ILE 57 HG12 0.09 -0.01 -0.18 -0.04 1.49 1.34 2yupA10 ILE 57 HG13 0.09 0.08 -0.03 -0.04 1.21 1.30 2yupA10 ILE 57 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.81 2yupA10 ILE 57 HD13 0.03 0.00 -0.15 -0.04 0.88 0.72 2yupA10 THR 58 H 0.01 0.30 0.06 -0.55 8.28 8.10 2yupA10 THR 58 HA -0.00 -0.01 0.38 -0.75 4.39 4.00 2yupA10 THR 58 HB -0.02 0.02 0.12 -0.04 4.32 4.39 2yupA10 THR 58 HG23 0.00 0.00 0.16 -0.04 1.22 1.34 2yupA10 GLY 59 H 0.00 0.13 0.16 -0.55 8.43 8.18 2yupA10 GLY 59 HA2 0.00 0.02 0.37 -0.51 4.01 3.90 2yupA10 GLY 59 HA3 0.01 0.23 0.90 -0.51 4.01 4.63 2yupA10 THR 60 H 0.02 0.38 -0.05 -0.55 8.28 8.08 2yupA10 THR 60 HA 0.02 0.21 0.89 -0.75 4.39 4.75 2yupA10 THR 60 HB 0.03 -0.00 0.08 -0.04 4.32 4.38 2yupA10 THR 60 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.12 2yupA10 GLY 61 H 0.02 0.40 0.16 -0.55 8.43 8.47 2yupA10 GLY 61 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 2yupA10 GLY 61 HA3 0.02 0.24 0.88 -0.51 4.01 4.64 2yupA10 ARG 62 H 0.04 0.08 -0.22 -0.55 8.46 7.80 2yupA10 ARG 62 HA 0.05 0.05 0.34 -0.75 4.34 4.02 2yupA10 ARG 62 HB2 0.07 -0.07 0.09 -0.04 1.90 1.94 2yupA10 ARG 62 HB3 0.08 0.07 -0.02 -0.04 1.80 1.89 2yupA10 ARG 62 HG2 0.05 0.07 0.04 -0.04 1.67 1.79 2yupA10 ARG 62 HG3 0.04 -0.03 0.03 -0.04 1.67 1.67 2yupA10 ARG 62 HD2 0.04 0.01 0.02 -0.04 3.22 3.24 2yupA10 ARG 62 HD3 0.06 -0.02 0.03 -0.04 3.22 3.25 2yupA10 GLN 63 H 0.07 0.20 0.17 -0.55 8.47 8.36 2yupA10 GLN 63 HA 0.10 0.02 0.87 -0.75 4.36 4.60 2yupA10 GLN 63 HB2 0.05 0.12 -0.07 -0.04 2.15 2.21 2yupA10 GLN 63 HB3 0.05 -0.05 0.13 -0.04 2.02 2.10 2yupA10 GLN 63 HG2 0.08 0.24 0.22 -0.04 2.40 2.89 2yupA10 GLN 63 HG3 0.05 -0.08 -0.01 -0.04 2.39 2.31 2yupA10 GLN 63 HE21 0.06 -0.01 -0.09 -0.04 6.97 6.88 2yupA10 GLN 63 HE22 0.05 -0.09 -0.11 -0.04 7.69 7.51 2yupA10 GLY 64 H 0.16 0.29 0.09 -0.55 8.43 8.42 2yupA10 GLY 64 HA2 0.08 0.02 0.40 -0.51 4.01 4.01 2yupA10 GLY 64 HA3 0.13 0.19 0.36 -0.51 4.01 4.17 2yupA10 ILE 65 H 0.14 0.40 0.35 -0.55 8.25 8.59 2yupA10 ILE 65 HA -0.04 0.17 1.20 -0.75 4.18 4.75 2yupA10 ILE 65 HB 0.14 -0.03 0.25 -0.04 1.89 2.22 2yupA10 ILE 65 HG12 0.03 -0.11 0.10 -0.04 1.49 1.46 2yupA10 ILE 65 HG13 0.19 0.21 -0.06 -0.04 1.21 1.51 2yupA10 ILE 65 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 2yupA10 ILE 65 HD13 -0.15 -0.04 -0.08 -0.04 0.88 0.58 2yupA10 PHE 66 H -0.23 0.34 0.31 -0.55 8.34 8.21 2yupA10 PHE 66 HA -0.05 0.11 0.53 -0.75 4.62 4.45 2yupA10 PHE 66 HB2 0.02 0.05 -0.01 -0.04 3.15 3.17 2yupA10 PHE 66 HB3 0.12 0.22 -0.04 -0.04 3.06 3.32 2yupA10 PHE 66 HD2 0.04 0.11 -0.54 -0.04 7.28 6.85 2yupA10 PHE 66 HE2 -0.07 -0.03 -0.23 -0.04 7.38 7.01 2yupA10 PHE 66 HZ -0.10 0.02 -0.28 -0.04 7.32 6.92 2yupA10 PRO 67 HA -1.17 -0.01 0.45 -0.51 4.44 3.21 2yupA10 PRO 67 HB2 -0.44 -0.05 -0.03 -0.04 2.28 1.73 2yupA10 PRO 67 HB3 -1.34 0.05 0.08 -0.04 2.02 0.77 2yupA10 PRO 67 HG2 -1.38 0.03 0.12 -0.04 2.03 0.75 2yupA10 PRO 67 HG3 -1.52 0.09 0.07 -0.04 2.03 0.62 2yupA10 PRO 67 HD2 -0.63 0.18 0.21 -0.04 3.68 3.39 2yupA10 PRO 67 HD3 -0.92 0.14 0.15 -0.04 3.65 2.98 2yupA10 ALA 68 H -0.20 0.22 0.14 -0.55 8.40 8.02 2yupA10 ALA 68 HA 0.16 0.05 0.33 -0.75 4.34 4.12 2yupA10 ALA 68 HB3 0.21 0.12 0.11 -0.04 1.41 1.82 2yupA10 SER 69 H 0.01 0.04 -0.06 -0.55 8.46 7.90 2yupA10 SER 69 HA 0.06 0.09 0.31 -0.75 4.49 4.19 2yupA10 SER 69 HB2 0.12 -0.05 -0.05 -0.04 3.95 3.94 2yupA10 SER 69 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 2yupA10 TYR 70 H 0.37 0.01 -0.86 -0.55 8.29 7.26 2yupA10 TYR 70 HA 0.13 0.01 0.46 -0.75 4.56 4.40 2yupA10 TYR 70 HB2 0.14 0.29 0.11 -0.04 3.06 3.56 2yupA10 TYR 70 HB3 0.29 0.00 0.01 -0.04 2.98 3.24 2yupA10 TYR 70 HD2 0.06 -0.04 -0.10 -0.04 7.15 7.03 2yupA10 TYR 70 HE2 0.12 -0.02 -0.02 -0.04 6.85 6.89 2yupA10 VAL 71 H 0.22 0.32 0.06 -0.55 8.24 8.29 2yupA10 VAL 71 HA 0.05 -0.16 0.88 -0.75 4.13 4.15 2yupA10 VAL 71 HB -0.17 -0.10 -0.23 -0.04 2.12 1.59 2yupA10 VAL 71 HG13 -0.47 -0.02 -0.18 -0.04 0.97 0.25 2yupA10 VAL 71 HG23 0.12 0.03 -0.21 -0.04 0.95 0.84 2yupA10 GLN 72 H -0.06 0.49 0.20 -0.55 8.47 8.55 2yupA10 GLN 72 HA 0.00 0.19 0.91 -0.75 4.36 4.70 2yupA10 GLN 72 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 2yupA10 GLN 72 HB3 -0.06 -0.02 0.21 -0.04 2.02 2.11 2yupA10 GLN 72 HG2 -0.03 -0.01 -0.07 -0.04 2.40 2.25 2yupA10 GLN 72 HG3 -0.05 -0.01 -0.44 -0.04 2.39 1.85 2yupA10 GLN 72 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2yupA10 GLN 72 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 2yupA10 VAL 73 H -0.03 0.21 0.11 -0.55 8.24 7.98 2yupA10 VAL 73 HA -0.12 0.05 0.65 -0.75 4.13 3.95 2yupA10 VAL 73 HB -0.03 0.02 0.10 -0.04 2.12 2.17 2yupA10 VAL 73 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.61 2yupA10 VAL 73 HG23 -0.12 0.01 -0.09 -0.04 0.95 0.70 2yupA10 SER 74 H -0.09 0.36 0.39 -0.55 8.46 8.58 2yupA10 SER 74 HA -0.04 0.17 0.94 -0.75 4.49 4.82 2yupA10 SER 74 HB2 -0.07 -0.03 -0.05 -0.04 3.95 3.75 2yupA10 SER 74 HB3 -0.06 0.04 0.10 -0.04 3.93 3.97 2yupA10 ARG 75 H -0.06 0.21 0.30 -0.55 8.46 8.36 2yupA10 ARG 75 HA -0.01 0.21 0.91 -0.75 4.34 4.69 2yupA10 ARG 75 HB2 -0.01 -0.19 0.14 -0.04 1.90 1.80 2yupA10 ARG 75 HB3 0.01 0.16 -0.07 -0.04 1.80 1.86 2yupA10 ARG 75 HG2 -0.01 0.07 0.04 -0.04 1.67 1.74 2yupA10 ARG 75 HG3 -0.01 -0.05 -0.22 -0.04 1.67 1.35 2yupA10 ARG 75 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 2yupA10 ARG 75 HD3 0.02 0.08 -0.07 -0.04 3.22 3.20 2yupA10 GLU 76 H -0.00 0.17 0.07 -0.55 8.60 8.30 2yupA10 GLU 76 HA -0.00 0.06 0.50 -0.75 4.29 4.09 2yupA10 GLU 76 HB2 0.02 0.00 0.06 -0.04 2.09 2.13 2yupA10 GLU 76 HB3 0.04 0.08 0.02 -0.04 1.99 2.09 2yupA10 GLU 76 HG2 0.04 0.00 -0.04 -0.04 2.34 2.30 2yupA10 GLU 76 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.24 2yupA10 PRO 77 HA 0.01 0.09 0.53 -0.51 4.44 4.56 2yupA10 PRO 77 HB2 0.03 0.07 -0.11 -0.04 2.28 2.24 2yupA10 PRO 77 HB3 0.06 0.11 -0.06 -0.04 2.02 2.08 2yupA10 PRO 77 HG2 0.11 -0.00 0.04 -0.04 2.03 2.14 2yupA10 PRO 77 HG3 0.19 -0.05 -0.10 -0.04 2.03 2.03 2yupA10 PRO 77 HD2 0.11 0.06 0.20 -0.04 3.68 4.00 2yupA10 PRO 77 HD3 -0.00 0.13 0.20 -0.04 3.65 3.93 2yupA10 ARG 78 H -0.06 0.67 0.43 -0.55 8.46 8.94 2yupA10 ARG 78 HA -0.02 0.15 0.97 -0.75 4.34 4.69 2yupA10 ARG 78 HB2 -0.02 0.21 0.03 -0.04 1.90 2.08 2yupA10 ARG 78 HB3 -0.05 -0.15 0.14 -0.04 1.80 1.70 2yupA10 ARG 78 HG2 -0.02 0.01 -0.05 -0.04 1.67 1.57 2yupA10 ARG 78 HG3 -0.02 -0.23 0.02 -0.04 1.67 1.40 2yupA10 ARG 78 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 2yupA10 ARG 78 HD3 -0.01 0.14 0.04 -0.04 3.22 3.35 2yupA10 LEU 79 H -0.03 0.18 0.10 -0.55 8.37 8.08 2yupA10 LEU 79 HA -0.06 0.23 0.68 -0.75 4.35 4.44 2yupA10 LEU 79 HB2 -0.02 -0.02 0.16 -0.04 1.64 1.72 2yupA10 LEU 79 HB3 -0.02 0.04 0.19 -0.04 1.64 1.80 2yupA10 LEU 79 HG -0.02 0.01 0.02 -0.04 1.64 1.61 2yupA10 LEU 79 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 2yupA10 LEU 79 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 2yupA10 ARG 80 H -0.09 0.38 -0.56 -0.55 8.46 7.63 2yupA10 ARG 80 HA -0.04 -0.01 0.25 -0.75 4.34 3.78 2yupA10 ARG 80 HB2 -0.02 -0.01 0.19 -0.04 1.90 2.02 2yupA10 ARG 80 HB3 -0.07 0.01 0.05 -0.04 1.80 1.74 2yupA10 ARG 80 HG2 -0.05 -0.05 -0.43 -0.04 1.67 1.10 2yupA10 ARG 80 HG3 -0.03 0.26 -0.18 -0.04 1.67 1.68 2yupA10 ARG 80 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 2yupA10 ARG 80 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2yupA10 LEU 81 H -0.02 -0.04 -0.63 -0.55 8.37 7.14 2yupA10 LEU 81 HA -0.01 0.21 0.53 -0.75 4.35 4.32 2yupA10 LEU 81 HB2 -0.01 -0.07 0.02 -0.04 1.64 1.54 2yupA10 LEU 81 HB3 -0.01 0.01 0.13 -0.04 1.64 1.73 2yupA10 LEU 81 HG -0.02 0.15 -0.08 -0.04 1.64 1.65 2yupA10 LEU 81 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.89 2yupA10 LEU 81 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 2yupA10 CYS 82 H -0.01 0.21 -0.98 -0.55 8.50 7.18 2yupA10 CYS 82 HA -0.00 -0.04 0.24 -0.75 4.58 4.03 2yupA10 CYS 82 HB2 0.00 -0.06 -0.02 -0.04 2.97 2.85 2yupA10 CYS 82 HB3 0.00 0.04 0.05 -0.04 2.97 3.02 2yupA10 ASP 83 H -0.00 0.06 0.20 -0.55 8.40 8.11 2yupA10 ASP 83 HA -0.00 0.07 0.68 -0.75 4.63 4.63 2yupA10 ASP 83 HB2 -0.00 0.05 0.01 -0.04 2.71 2.73 2yupA10 ASP 83 HB3 -0.00 0.05 0.10 -0.04 2.70 2.81 2yupA10 ASP 84 H 0.00 0.11 0.13 -0.55 8.40 8.09 2yupA10 ASP 84 HA 0.00 0.02 0.35 -0.75 4.63 4.25 2yupA10 ASP 84 HB2 0.00 0.03 0.01 -0.04 2.71 2.71 2yupA10 ASP 84 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 2yupA10 SER 85 H 0.00 0.15 0.17 -0.55 8.46 8.23 2yupA10 SER 85 HA 0.00 0.01 0.33 -0.75 4.49 4.08 2yupA10 SER 85 HB2 0.00 -0.07 -0.08 -0.04 3.95 3.76 2yupA10 SER 85 HB3 0.00 0.11 0.09 -0.04 3.93 4.08 2yupA10 GLY 86 H 0.00 0.01 -0.15 -0.55 8.43 7.74 2yupA10 GLY 86 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 2yupA10 GLY 86 HA3 -0.00 0.00 0.27 -0.51 4.01 3.77 2yupA10 PRO 87 HA -0.00 0.05 0.44 -0.51 4.44 4.43 2yupA10 PRO 87 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 2yupA10 PRO 87 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 2yupA10 PRO 87 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 2yupA10 PRO 87 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2yupA10 PRO 87 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 2yupA10 PRO 87 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 2yupA10 SER 88 H -0.00 0.11 0.16 -0.55 8.46 8.18 2yupA10 SER 88 HA -0.00 0.02 0.32 -0.75 4.49 4.07 2yupA10 SER 88 HB2 -0.00 -0.08 -0.21 -0.04 3.95 3.61 2yupA10 SER 88 HB3 -0.00 0.20 0.22 -0.04 3.93 4.31 2yupA10 SER 89 H -0.00 0.01 -0.09 -0.55 8.46 7.83 2yupA10 SER 89 HA -0.00 0.10 0.56 -0.75 4.49 4.40 2yupA10 SER 89 HB2 -0.00 -0.09 -0.01 -0.04 3.95 3.80 2yupA10 SER 89 HB3 -0.00 0.33 -0.08 -0.04 3.93 4.14 2yupA10 GLY 90 H -0.00 0.09 0.04 -0.55 8.43 8.01 2yupA10 GLY 90 HA2 -0.00 0.23 0.64 -0.51 4.01 4.37 2yupA10 GLY 90 HA3 -0.00 0.04 0.17 -0.51 4.01 3.71