============================================================================= 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 4.042 -14.687 -0.007 -99.200 -91.000 TYR 17 0.840 4.669 -5.621 2.899 -99.200 -91.000 TYR 24 0.840 -11.274 8.672 -9.064 -99.200 -91.000 PHE 26 1.000 -2.021 13.004 -4.304 -99.200 -91.000 PHE 36 1.000 -2.088 7.405 -6.052 -99.200 -91.000 HIS 41 0.900 -1.771 -4.045 -9.288 -99.200 -91.000 TRP 52 1.040 -4.353 11.131 5.450 -99.200 -91.000 TRP6 52 1.020 -3.392 12.400 3.709 -99.200 -91.000 TYR 53 0.840 -5.116 2.640 3.562 -99.200 -91.000 PHE 66 1.000 -0.972 5.887 -1.289 -99.200 -91.000 TYR 70 0.840 -7.547 12.073 -3.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yupA12 GLY 1 HA2 -0.00 -0.08 0.22 -0.51 4.01 3.64 2yupA12 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.60 2yupA12 SER 2 H -0.00 0.17 0.11 -0.55 8.46 8.20 2yupA12 SER 2 HA -0.00 0.14 0.89 -0.75 4.49 4.77 2yupA12 SER 2 HB2 -0.00 0.03 -0.13 -0.04 3.95 3.80 2yupA12 SER 2 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 2yupA12 SER 3 H -0.00 0.13 0.12 -0.55 8.46 8.15 2yupA12 SER 3 HA -0.00 0.17 0.76 -0.75 4.49 4.66 2yupA12 SER 3 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2yupA12 SER 3 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.90 2yupA12 GLY 4 H -0.00 0.12 0.12 -0.55 8.43 8.12 2yupA12 GLY 4 HA2 -0.00 0.02 0.56 -0.51 4.01 4.09 2yupA12 GLY 4 HA3 -0.00 0.07 0.32 -0.51 4.01 3.89 2yupA12 SER 5 H -0.00 0.10 0.21 -0.55 8.46 8.22 2yupA12 SER 5 HA -0.00 0.11 0.53 -0.75 4.49 4.37 2yupA12 SER 5 HB2 -0.00 -0.08 0.21 -0.04 3.95 4.03 2yupA12 SER 5 HB3 -0.00 0.00 0.02 -0.04 3.93 3.91 2yupA12 SER 6 H -0.00 -0.00 0.11 -0.55 8.46 8.02 2yupA12 SER 6 HA -0.00 0.09 0.56 -0.75 4.49 4.39 2yupA12 SER 6 HB2 -0.00 -0.05 0.11 -0.04 3.95 3.97 2yupA12 SER 6 HB3 -0.00 0.13 0.04 -0.04 3.93 4.06 2yupA12 GLY 7 H -0.00 0.06 0.08 -0.55 8.43 8.03 2yupA12 GLY 7 HA2 -0.00 0.22 0.82 -0.51 4.01 4.54 2yupA12 GLY 7 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 2yupA12 LYS 8 H -0.00 0.13 0.15 -0.55 8.42 8.14 2yupA12 LYS 8 HA -0.00 0.20 0.89 -0.75 4.32 4.65 2yupA12 LYS 8 HB2 -0.00 0.07 0.07 -0.04 1.87 1.96 2yupA12 LYS 8 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 2yupA12 LYS 8 HG2 -0.00 -0.09 0.14 -0.04 1.46 1.47 2yupA12 LYS 8 HG3 0.00 0.10 -0.06 -0.04 1.46 1.47 2yupA12 LYS 8 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 2yupA12 LYS 8 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 2yupA12 LYS 8 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2yupA12 LYS 8 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2yupA12 PRO 9 HA 0.00 0.09 0.39 -0.51 4.44 4.41 2yupA12 PRO 9 HB2 0.00 0.06 -0.06 -0.04 2.28 2.24 2yupA12 PRO 9 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2yupA12 PRO 9 HG2 0.00 0.00 -0.05 -0.04 2.03 1.94 2yupA12 PRO 9 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 2yupA12 PRO 9 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2yupA12 PRO 9 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 2yupA12 PRO 10 HA 0.02 0.09 0.43 -0.51 4.44 4.47 2yupA12 PRO 10 HB2 0.02 0.01 0.17 -0.04 2.28 2.44 2yupA12 PRO 10 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2yupA12 PRO 10 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 2yupA12 PRO 10 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2yupA12 PRO 10 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 2yupA12 PRO 10 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 2yupA12 THR 11 H 0.03 0.46 0.32 -0.55 8.28 8.53 2yupA12 THR 11 HA 0.05 0.16 0.84 -0.75 4.39 4.69 2yupA12 THR 11 HB 0.04 -0.00 -0.04 -0.04 4.32 4.27 2yupA12 THR 11 HG23 0.01 0.01 -0.36 -0.04 1.22 0.84 2yupA12 TYR 12 H 0.15 0.17 0.09 -0.55 8.29 8.14 2yupA12 TYR 12 HA 0.00 0.07 0.67 -0.75 4.56 4.55 2yupA12 TYR 12 HB2 -0.01 0.02 0.09 -0.04 3.06 3.12 2yupA12 TYR 12 HB3 -0.01 0.02 0.11 -0.04 2.98 3.05 2yupA12 TYR 12 HD2 0.00 -0.01 -0.10 -0.04 7.15 7.00 2yupA12 TYR 12 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.78 2yupA12 GLN 13 H -0.20 0.19 0.22 -0.55 8.47 8.13 2yupA12 GLN 13 HA -0.05 0.22 0.86 -0.75 4.36 4.63 2yupA12 GLN 13 HB2 -0.04 0.04 -0.07 -0.04 2.15 2.04 2yupA12 GLN 13 HB3 -0.08 0.01 0.01 -0.04 2.02 1.92 2yupA12 GLN 13 HG2 -0.03 0.00 0.02 -0.04 2.40 2.35 2yupA12 GLN 13 HG3 -0.03 0.00 0.16 -0.04 2.39 2.48 2yupA12 GLN 13 HE21 0.00 0.02 0.07 -0.04 6.97 7.02 2yupA12 GLN 13 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2yupA12 VAL 14 H -0.59 -0.02 0.01 -0.55 8.24 7.09 2yupA12 VAL 14 HA -0.15 0.27 0.92 -0.75 4.13 4.41 2yupA12 VAL 14 HB -0.15 0.04 0.12 -0.04 2.12 2.10 2yupA12 VAL 14 HG13 -0.12 0.02 -0.04 -0.04 0.97 0.79 2yupA12 VAL 14 HG23 -0.46 -0.02 0.14 -0.04 0.95 0.57 2yupA12 LEU 15 H -0.06 0.32 -0.14 -0.55 8.37 7.94 2yupA12 LEU 15 HA 0.21 0.21 0.89 -0.75 4.35 4.90 2yupA12 LEU 15 HB2 0.34 -0.06 0.04 -0.04 1.64 1.92 2yupA12 LEU 15 HB3 0.43 0.02 -0.06 -0.04 1.64 2.00 2yupA12 LEU 15 HG 0.13 0.02 -0.10 -0.04 1.64 1.65 2yupA12 LEU 15 HD13 -0.05 0.08 -0.53 -0.04 0.93 0.39 2yupA12 LEU 15 HD23 0.10 0.02 -0.04 -0.04 0.89 0.93 2yupA12 GLU 16 H 0.32 0.14 0.09 -0.55 8.60 8.61 2yupA12 GLU 16 HA 0.04 0.18 0.67 -0.75 4.29 4.43 2yupA12 GLU 16 HB2 0.07 -0.02 0.15 -0.04 2.09 2.25 2yupA12 GLU 16 HB3 -0.09 0.05 0.26 -0.04 1.99 2.17 2yupA12 GLU 16 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 2yupA12 GLU 16 HG3 0.02 0.03 -0.01 -0.04 2.34 2.35 2yupA12 TYR 17 H 0.27 0.11 -0.69 -0.55 8.29 7.42 2yupA12 TYR 17 HA 0.04 0.35 1.00 -0.75 4.56 5.20 2yupA12 TYR 17 HB2 0.05 -0.10 -0.08 -0.04 3.06 2.90 2yupA12 TYR 17 HB3 0.04 0.05 -0.08 -0.04 2.98 2.95 2yupA12 TYR 17 HD2 0.06 -0.15 -0.30 -0.04 7.15 6.71 2yupA12 TYR 17 HE2 0.05 -0.05 -0.04 -0.04 6.85 6.77 2yupA12 GLY 18 H 0.10 0.49 0.26 -0.55 8.43 8.73 2yupA12 GLY 18 HA2 0.03 0.29 0.66 -0.51 4.01 4.48 2yupA12 GLY 18 HA3 0.01 -0.06 0.33 -0.51 4.01 3.79 2yupA12 GLU 19 H -0.01 0.41 0.33 -0.55 8.60 8.78 2yupA12 GLU 19 HA -0.01 0.18 0.90 -0.75 4.29 4.61 2yupA12 GLU 19 HB2 0.01 0.09 0.07 -0.04 2.09 2.22 2yupA12 GLU 19 HB3 -0.03 -0.14 0.17 -0.04 1.99 1.95 2yupA12 GLU 19 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.23 2yupA12 GLU 19 HG3 -0.08 0.00 -0.07 -0.04 2.34 2.15 2yupA12 ALA 20 H -0.10 0.35 0.23 -0.55 8.40 8.33 2yupA12 ALA 20 HA -0.14 0.16 0.87 -0.75 4.34 4.48 2yupA12 ALA 20 HB3 -0.16 -0.01 -0.20 -0.04 1.41 1.01 2yupA12 VAL 21 H -0.15 0.70 0.36 -0.55 8.24 8.59 2yupA12 VAL 21 HA -0.30 0.23 1.01 -0.75 4.13 4.32 2yupA12 VAL 21 HB -0.15 -0.02 0.09 -0.04 2.12 2.00 2yupA12 VAL 21 HG13 -0.13 -0.00 -0.06 -0.04 0.97 0.74 2yupA12 VAL 21 HG23 -0.38 -0.00 -0.06 -0.04 0.95 0.47 2yupA12 ALA 22 H -0.18 0.48 0.12 -0.55 8.40 8.27 2yupA12 ALA 22 HA -0.20 0.04 0.49 -0.75 4.34 3.91 2yupA12 ALA 22 HB3 -0.05 -0.02 -0.19 -0.04 1.41 1.11 2yupA12 GLN 23 H 0.06 0.26 0.32 -0.55 8.47 8.55 2yupA12 GLN 23 HA -0.17 0.12 0.83 -0.75 4.36 4.39 2yupA12 GLN 23 HB2 0.12 0.40 0.21 -0.04 2.15 2.83 2yupA12 GLN 23 HB3 -0.48 -0.04 0.01 -0.04 2.02 1.47 2yupA12 GLN 23 HG2 -0.04 -0.03 -0.13 -0.04 2.40 2.16 2yupA12 GLN 23 HG3 0.00 0.04 -0.12 -0.04 2.39 2.27 2yupA12 GLN 23 HE21 -0.09 -0.02 -0.39 -0.04 6.97 6.44 2yupA12 GLN 23 HE22 -0.09 -0.02 -0.05 -0.04 7.69 7.49 2yupA12 TYR 24 H 0.30 0.31 0.20 -0.55 8.29 8.55 2yupA12 TYR 24 HA 0.07 0.14 0.96 -0.75 4.56 4.97 2yupA12 TYR 24 HB2 0.05 0.00 0.07 -0.04 3.06 3.14 2yupA12 TYR 24 HB3 0.01 0.01 0.05 -0.04 2.98 3.01 2yupA12 TYR 24 HD2 -0.01 0.15 0.08 -0.04 7.15 7.33 2yupA12 TYR 24 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 2yupA12 THR 25 H 0.16 0.14 0.15 -0.55 8.28 8.17 2yupA12 THR 25 HA 0.14 0.07 0.57 -0.75 4.39 4.42 2yupA12 THR 25 HB 0.06 0.01 0.15 -0.04 4.32 4.50 2yupA12 THR 25 HG23 0.01 0.05 -0.01 -0.04 1.22 1.23 2yupA12 PHE 26 H -0.20 0.52 0.41 -0.55 8.34 8.51 2yupA12 PHE 26 HA -0.06 0.17 0.92 -0.75 4.62 4.90 2yupA12 PHE 26 HB2 -0.38 0.06 0.01 -0.04 3.15 2.80 2yupA12 PHE 26 HB3 -1.37 -0.08 0.12 -0.04 3.06 1.70 2yupA12 PHE 26 HD2 -0.26 0.00 -0.07 -0.04 7.28 6.92 2yupA12 PHE 26 HE2 -0.13 -0.03 -0.19 -0.04 7.38 6.99 2yupA12 PHE 26 HZ 0.01 -0.08 -0.04 -0.04 7.32 7.18 2yupA12 LYS 27 H -1.38 0.21 0.13 -0.55 8.42 6.83 2yupA12 LYS 27 HA -0.27 0.13 0.86 -0.75 4.32 4.29 2yupA12 LYS 27 HB2 -0.20 0.05 -0.16 -0.04 1.87 1.51 2yupA12 LYS 27 HB3 -0.32 -0.02 0.08 -0.04 1.79 1.49 2yupA12 LYS 27 HG2 -0.17 -0.02 -0.33 -0.04 1.46 0.90 2yupA12 LYS 27 HG3 -0.12 0.03 -0.04 -0.04 1.46 1.29 2yupA12 LYS 27 HD2 -0.07 0.00 -0.07 -0.04 1.69 1.50 2yupA12 LYS 27 HD3 -0.10 0.01 -0.06 -0.04 1.68 1.50 2yupA12 LYS 27 HE2 -0.13 0.00 -0.03 -0.04 2.99 2.79 2yupA12 LYS 27 HE3 -0.12 -0.04 -0.10 -0.04 2.99 2.70 2yupA12 GLY 28 H -0.10 0.24 0.03 -0.55 8.43 8.05 2yupA12 GLY 28 HA2 -0.08 0.05 0.83 -0.51 4.01 4.30 2yupA12 GLY 28 HA3 0.18 0.14 0.09 -0.51 4.01 3.91 2yupA12 ASP 29 H 0.02 0.02 0.16 -0.55 8.40 8.05 2yupA12 ASP 29 HA 0.01 0.22 0.84 -0.75 4.63 4.95 2yupA12 ASP 29 HB2 0.01 -0.07 0.14 -0.04 2.71 2.75 2yupA12 ASP 29 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 2yupA12 LEU 30 H 0.04 -0.05 0.15 -0.55 8.37 7.96 2yupA12 LEU 30 HA 0.03 0.08 0.40 -0.75 4.35 4.10 2yupA12 LEU 30 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 2yupA12 LEU 30 HB3 0.03 -0.05 0.11 -0.04 1.64 1.68 2yupA12 LEU 30 HG 0.03 -0.04 0.13 -0.04 1.64 1.72 2yupA12 LEU 30 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 2yupA12 LEU 30 HD23 0.01 0.02 0.05 -0.04 0.89 0.93 2yupA12 GLU 31 H 0.03 0.12 0.19 -0.55 8.60 8.39 2yupA12 GLU 31 HA 0.05 0.19 0.38 -0.75 4.29 4.15 2yupA12 GLU 31 HB2 0.02 0.02 0.16 -0.04 2.09 2.26 2yupA12 GLU 31 HB3 0.02 -0.07 0.12 -0.04 1.99 2.02 2yupA12 GLU 31 HG2 0.03 0.03 -0.11 -0.04 2.34 2.25 2yupA12 GLU 31 HG3 0.04 0.04 0.09 -0.04 2.34 2.47 2yupA12 VAL 32 H 0.03 0.01 -0.18 -0.55 8.24 7.55 2yupA12 VAL 32 HA 0.04 0.13 0.52 -0.75 4.13 4.06 2yupA12 VAL 32 HB -0.06 -0.00 0.09 -0.04 2.12 2.10 2yupA12 VAL 32 HG13 -0.04 0.02 0.01 -0.04 0.97 0.92 2yupA12 VAL 32 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.78 2yupA12 GLU 33 H 0.09 0.20 -0.88 -0.55 8.60 7.47 2yupA12 GLU 33 HA 0.24 0.25 0.82 -0.75 4.29 4.85 2yupA12 GLU 33 HB2 0.15 -0.01 0.04 -0.04 2.09 2.22 2yupA12 GLU 33 HB3 0.34 0.03 0.01 -0.04 1.99 2.32 2yupA12 GLU 33 HG2 0.11 -0.12 -0.21 -0.04 2.34 2.08 2yupA12 GLU 33 HG3 0.13 -0.12 0.03 -0.04 2.34 2.34 2yupA12 LEU 34 H 0.26 0.44 0.01 -0.55 8.37 8.54 2yupA12 LEU 34 HA 0.17 0.10 0.40 -0.75 4.35 4.26 2yupA12 LEU 34 HB2 0.23 -0.04 -0.18 -0.04 1.64 1.61 2yupA12 LEU 34 HB3 0.42 0.06 -0.25 -0.04 1.64 1.83 2yupA12 LEU 34 HG 0.18 0.05 -0.60 -0.04 1.64 1.23 2yupA12 LEU 34 HD13 0.13 0.02 -0.16 -0.04 0.93 0.88 2yupA12 LEU 34 HD23 0.23 -0.00 -0.31 -0.04 0.89 0.77 2yupA12 SER 35 H 0.12 0.14 0.11 -0.55 8.46 8.29 2yupA12 SER 35 HA 0.12 0.14 0.72 -0.75 4.49 4.71 2yupA12 SER 35 HB2 0.04 -0.02 0.09 -0.04 3.95 4.01 2yupA12 SER 35 HB3 -0.02 0.14 0.08 -0.04 3.93 4.08 2yupA12 PHE 36 H -0.38 0.31 0.17 -0.55 8.34 7.88 2yupA12 PHE 36 HA -0.00 0.11 0.61 -0.75 4.62 4.59 2yupA12 PHE 36 HB2 -0.09 0.02 -0.11 -0.04 3.15 2.92 2yupA12 PHE 36 HB3 -0.16 0.08 -0.33 -0.04 3.06 2.62 2yupA12 PHE 36 HD2 -0.28 -0.00 -0.54 -0.04 7.28 6.41 2yupA12 PHE 36 HE2 -0.25 0.11 -0.14 -0.04 7.38 7.07 2yupA12 PHE 36 HZ 0.00 0.02 -0.13 -0.04 7.32 7.17 2yupA12 ARG 37 H 0.18 0.17 0.11 -0.55 8.46 8.37 2yupA12 ARG 37 HA 0.13 0.10 0.94 -0.75 4.34 4.75 2yupA12 ARG 37 HB2 0.07 -0.01 0.10 -0.04 1.90 2.02 2yupA12 ARG 37 HB3 0.06 0.10 0.02 -0.04 1.80 1.94 2yupA12 ARG 37 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 2yupA12 ARG 37 HG3 0.04 0.03 -0.05 -0.04 1.67 1.65 2yupA12 ARG 37 HD2 0.06 -0.16 -0.24 -0.04 3.22 2.84 2yupA12 ARG 37 HD3 0.04 0.03 -0.04 -0.04 3.22 3.21 2yupA12 LYS 38 H 0.12 0.07 -0.01 -0.55 8.42 8.04 2yupA12 LYS 38 HA 0.07 -0.02 -0.02 -0.75 4.32 3.60 2yupA12 LYS 38 HB2 0.03 -0.08 -0.18 -0.04 1.87 1.60 2yupA12 LYS 38 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.71 2yupA12 LYS 38 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.39 2yupA12 LYS 38 HG3 -0.09 0.15 -0.09 -0.04 1.46 1.39 2yupA12 LYS 38 HD2 -0.07 -0.04 0.03 -0.04 1.69 1.57 2yupA12 LYS 38 HD3 -0.04 -0.07 -0.07 -0.04 1.68 1.47 2yupA12 LYS 38 HE2 -0.07 -0.04 0.03 -0.04 2.99 2.86 2yupA12 LYS 38 HE3 -0.17 0.12 0.13 -0.04 2.99 3.03 2yupA12 GLY 39 H -0.02 0.51 0.22 -0.55 8.43 8.60 2yupA12 GLY 39 HA2 0.01 0.01 0.43 -0.51 4.01 3.95 2yupA12 GLY 39 HA3 0.03 0.13 0.72 -0.51 4.01 4.38 2yupA12 GLU 40 H 0.04 0.49 -0.47 -0.55 8.60 8.12 2yupA12 GLU 40 HA 0.08 0.02 0.36 -0.75 4.29 3.99 2yupA12 GLU 40 HB2 0.04 0.04 0.04 -0.04 2.09 2.16 2yupA12 GLU 40 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.95 2yupA12 GLU 40 HG2 0.06 0.14 0.06 -0.04 2.34 2.55 2yupA12 GLU 40 HG3 0.07 -0.18 0.09 -0.04 2.34 2.28 2yupA12 HIS 41 H 0.13 0.13 0.16 -0.55 8.41 8.28 2yupA12 HIS 41 HA -0.06 0.22 1.02 -0.75 4.63 5.04 2yupA12 HIS 41 HB2 -0.02 -0.04 0.20 -0.04 3.26 3.36 2yupA12 HIS 41 HB3 -0.03 0.00 0.03 -0.04 3.20 3.16 2yupA12 HIS 41 HD2 -0.03 0.22 -0.11 -0.04 6.97 7.01 2yupA12 HIS 41 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.64 2yupA12 ILE 42 H -0.14 0.39 0.16 -0.55 8.25 8.10 2yupA12 ILE 42 HA -0.01 0.13 0.75 -0.75 4.18 4.29 2yupA12 ILE 42 HB -0.17 0.04 -0.05 -0.04 1.89 1.67 2yupA12 ILE 42 HG12 -0.29 0.01 -0.25 -0.04 1.49 0.93 2yupA12 ILE 42 HG13 -0.25 -0.06 -0.33 -0.04 1.21 0.52 2yupA12 ILE 42 HG23 0.07 -0.01 -0.29 -0.04 0.93 0.66 2yupA12 ILE 42 HD13 -1.19 -0.00 -0.27 -0.04 0.88 -0.62 2yupA12 CYS 43 H 0.06 0.26 0.25 -0.55 8.50 8.52 2yupA12 CYS 43 HA 0.07 0.20 0.74 -0.75 4.58 4.83 2yupA12 CYS 43 HB2 0.03 0.03 0.12 -0.04 2.97 3.10 2yupA12 CYS 43 HB3 0.08 -0.07 0.17 -0.04 2.97 3.10 2yupA12 LEU 44 H 0.10 0.71 0.23 -0.55 8.37 8.86 2yupA12 LEU 44 HA 0.14 0.02 0.40 -0.75 4.35 4.15 2yupA12 LEU 44 HB2 0.06 -0.15 0.30 -0.04 1.64 1.80 2yupA12 LEU 44 HB3 0.08 -0.06 -0.06 -0.04 1.64 1.56 2yupA12 LEU 44 HG -0.03 0.20 -0.25 -0.04 1.64 1.52 2yupA12 LEU 44 HD13 -0.24 -0.01 -0.32 -0.04 0.93 0.32 2yupA12 LEU 44 HD23 -0.15 -0.01 -0.28 -0.04 0.89 0.41 2yupA12 ILE 45 H 0.16 0.37 0.37 -0.55 8.25 8.60 2yupA12 ILE 45 HA 0.13 0.05 0.47 -0.75 4.18 4.07 2yupA12 ILE 45 HB 0.09 0.08 0.23 -0.04 1.89 2.25 2yupA12 ILE 45 HG12 0.29 -0.03 0.02 -0.04 1.49 1.73 2yupA12 ILE 45 HG13 0.22 0.07 0.13 -0.04 1.21 1.59 2yupA12 ILE 45 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.86 2yupA12 ILE 45 HD13 0.12 -0.00 -0.10 -0.04 0.88 0.86 2yupA12 ARG 46 H 0.04 0.26 0.05 -0.55 8.46 8.26 2yupA12 ARG 46 HA -0.03 0.11 0.59 -0.75 4.34 4.27 2yupA12 ARG 46 HB2 -0.02 -0.07 -0.00 -0.04 1.90 1.77 2yupA12 ARG 46 HB3 -0.03 0.06 -0.04 -0.04 1.80 1.75 2yupA12 ARG 46 HG2 -0.10 0.13 0.19 -0.04 1.67 1.86 2yupA12 ARG 46 HG3 -0.10 -0.04 -0.42 -0.04 1.67 1.07 2yupA12 ARG 46 HD2 -0.03 -0.07 -0.04 -0.04 3.22 3.04 2yupA12 ARG 46 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 2yupA12 LYS 47 H 0.04 0.16 -0.01 -0.55 8.42 8.07 2yupA12 LYS 47 HA -0.00 -0.11 0.40 -0.75 4.32 3.85 2yupA12 LYS 47 HB2 0.07 -0.02 0.05 -0.04 1.87 1.93 2yupA12 LYS 47 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.69 2yupA12 LYS 47 HG2 -0.29 0.16 -0.21 -0.04 1.46 1.09 2yupA12 LYS 47 HG3 -0.71 -0.02 0.01 -0.04 1.46 0.69 2yupA12 LYS 47 HD2 0.08 -0.05 -0.05 -0.04 1.69 1.63 2yupA12 LYS 47 HD3 -0.05 -0.08 -0.13 -0.04 1.68 1.38 2yupA12 LYS 47 HE2 -0.20 -0.04 0.00 -0.04 2.99 2.70 2yupA12 LYS 47 HE3 -0.42 -0.00 -0.08 -0.04 2.99 2.44 2yupA12 VAL 48 H -0.10 -0.11 0.25 -0.55 8.24 7.73 2yupA12 VAL 48 HA -0.06 0.16 0.53 -0.75 4.13 4.00 2yupA12 VAL 48 HB -0.05 0.03 0.06 -0.04 2.12 2.13 2yupA12 VAL 48 HG13 -0.02 0.02 -0.35 -0.04 0.97 0.58 2yupA12 VAL 48 HG23 -0.10 -0.00 -0.09 -0.04 0.95 0.71 2yupA12 ASN 49 H -0.14 0.43 0.00 -0.55 8.53 8.27 2yupA12 ASN 49 HA -0.05 0.25 0.72 -0.75 4.76 4.93 2yupA12 ASN 49 HB2 -0.00 0.05 -0.17 -0.04 2.88 2.71 2yupA12 ASN 49 HB3 0.24 -0.39 0.06 -0.04 2.79 2.66 2yupA12 ASN 49 HD21 -0.15 -0.00 -0.01 -0.04 7.03 6.83 2yupA12 ASN 49 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 2yupA12 GLU 50 H -0.01 0.16 0.13 -0.55 8.60 8.32 2yupA12 GLU 50 HA -0.08 0.12 0.34 -0.75 4.29 3.92 2yupA12 GLU 50 HB2 -0.00 -0.02 0.00 -0.04 2.09 2.03 2yupA12 GLU 50 HB3 -0.02 0.06 0.09 -0.04 1.99 2.09 2yupA12 GLU 50 HG2 -0.02 0.02 0.11 -0.04 2.34 2.41 2yupA12 GLU 50 HG3 0.01 -0.05 0.12 -0.04 2.34 2.38 2yupA12 ASN 51 H 0.01 -0.15 -0.29 -0.55 8.53 7.55 2yupA12 ASN 51 HA -0.10 0.27 0.93 -0.75 4.76 5.11 2yupA12 ASN 51 HB2 -0.07 -0.06 0.07 -0.04 2.88 2.78 2yupA12 ASN 51 HB3 -0.20 -0.10 0.02 -0.04 2.79 2.47 2yupA12 ASN 51 HD21 0.00 -0.17 -0.18 -0.04 7.03 6.64 2yupA12 ASN 51 HD22 -0.00 0.07 -0.11 -0.04 7.74 7.65 2yupA12 TRP 52 H 0.16 -0.14 -0.01 -0.55 7.97 7.44 2yupA12 TRP 52 HA -0.17 0.17 0.50 -0.75 4.62 4.36 2yupA12 TRP 52 HB2 -0.17 -0.07 0.03 -0.04 3.23 2.97 2yupA12 TRP 52 HB3 -0.18 0.04 -0.02 -0.04 3.23 3.03 2yupA12 TRP 52 HD1 -0.09 -0.11 0.03 -0.04 7.22 7.01 2yupA12 TRP 52 HE1 -0.04 0.03 -0.02 -0.04 10.20 10.13 2yupA12 TRP 52 HE3 -0.13 -0.02 -0.22 -0.04 7.59 7.17 2yupA12 TRP 52 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.36 2yupA12 TRP 52 HZ3 -0.08 0.10 -0.17 -0.04 7.13 6.94 2yupA12 TRP 52 HH2 -0.02 0.03 -0.06 -0.04 7.19 7.10 2yupA12 TYR 53 H -0.15 0.43 0.32 -0.55 8.29 8.34 2yupA12 TYR 53 HA -0.14 -0.02 0.91 -0.75 4.56 4.56 2yupA12 TYR 53 HB2 -0.53 0.06 -0.01 -0.04 3.06 2.54 2yupA12 TYR 53 HB3 -0.31 -0.00 -0.18 -0.04 2.98 2.45 2yupA12 TYR 53 HD2 -0.09 -0.07 -0.08 -0.04 7.15 6.87 2yupA12 TYR 53 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.72 2yupA12 GLU 54 H -0.01 0.11 0.08 -0.55 8.60 8.23 2yupA12 GLU 54 HA -0.04 0.35 0.98 -0.75 4.29 4.83 2yupA12 GLU 54 HB2 -0.01 -0.07 0.02 -0.04 2.09 1.99 2yupA12 GLU 54 HB3 0.01 0.10 0.21 -0.04 1.99 2.28 2yupA12 GLU 54 HG2 0.07 0.03 -0.26 -0.04 2.34 2.14 2yupA12 GLU 54 HG3 0.05 -0.01 -0.15 -0.04 2.34 2.19 2yupA12 GLY 55 H 0.31 0.47 0.28 -0.55 8.43 8.95 2yupA12 GLY 55 HA2 0.20 0.15 1.06 -0.51 4.01 4.91 2yupA12 GLY 55 HA3 0.38 -0.00 0.18 -0.51 4.01 4.05 2yupA12 ARG 56 H 0.15 0.30 0.28 -0.55 8.46 8.64 2yupA12 ARG 56 HA 0.13 0.22 1.08 -0.75 4.34 5.01 2yupA12 ARG 56 HB2 0.08 0.15 0.04 -0.04 1.90 2.13 2yupA12 ARG 56 HB3 0.10 -0.00 -0.05 -0.04 1.80 1.81 2yupA12 ARG 56 HG2 0.08 0.03 -0.00 -0.04 1.67 1.73 2yupA12 ARG 56 HG3 0.09 -0.04 0.19 -0.04 1.67 1.87 2yupA12 ARG 56 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.11 2yupA12 ARG 56 HD3 0.05 -0.01 -0.72 -0.04 3.22 2.50 2yupA12 ILE 57 H 0.08 0.86 0.12 -0.55 8.25 8.77 2yupA12 ILE 57 HA 0.04 0.13 0.75 -0.75 4.18 4.35 2yupA12 ILE 57 HB 0.06 -0.13 0.19 -0.04 1.89 1.97 2yupA12 ILE 57 HG12 0.09 -0.01 -0.16 -0.04 1.49 1.36 2yupA12 ILE 57 HG13 0.08 0.08 -0.00 -0.04 1.21 1.32 2yupA12 ILE 57 HG23 0.05 0.01 -0.03 -0.04 0.93 0.92 2yupA12 ILE 57 HD13 0.05 0.00 -0.16 -0.04 0.88 0.74 2yupA12 THR 58 H 0.03 0.31 0.17 -0.55 8.28 8.24 2yupA12 THR 58 HA 0.02 -0.00 0.36 -0.75 4.39 4.01 2yupA12 THR 58 HB 0.01 0.04 0.14 -0.04 4.32 4.46 2yupA12 THR 58 HG23 0.01 0.00 0.12 -0.04 1.22 1.31 2yupA12 GLY 59 H 0.01 0.15 0.11 -0.55 8.43 8.16 2yupA12 GLY 59 HA2 0.01 0.02 0.39 -0.51 4.01 3.91 2yupA12 GLY 59 HA3 0.01 0.22 0.88 -0.51 4.01 4.61 2yupA12 THR 60 H 0.02 0.34 -0.26 -0.55 8.28 7.83 2yupA12 THR 60 HA 0.02 0.19 0.82 -0.75 4.39 4.67 2yupA12 THR 60 HB 0.03 -0.02 0.07 -0.04 4.32 4.36 2yupA12 THR 60 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.16 2yupA12 GLY 61 H 0.03 0.49 0.15 -0.55 8.43 8.56 2yupA12 GLY 61 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 2yupA12 GLY 61 HA3 0.03 0.23 0.88 -0.51 4.01 4.63 2yupA12 ARG 62 H 0.04 0.06 -0.14 -0.55 8.46 7.87 2yupA12 ARG 62 HA 0.06 0.05 0.35 -0.75 4.34 4.05 2yupA12 ARG 62 HB2 0.07 -0.06 0.09 -0.04 1.90 1.96 2yupA12 ARG 62 HB3 0.08 0.04 0.05 -0.04 1.80 1.92 2yupA12 ARG 62 HG2 0.05 0.06 0.06 -0.04 1.67 1.80 2yupA12 ARG 62 HG3 0.04 -0.03 0.05 -0.04 1.67 1.70 2yupA12 ARG 62 HD2 0.04 -0.05 0.04 -0.04 3.22 3.22 2yupA12 ARG 62 HD3 0.06 0.06 0.05 -0.04 3.22 3.35 2yupA12 GLN 63 H 0.08 0.20 0.17 -0.55 8.47 8.37 2yupA12 GLN 63 HA 0.13 0.11 0.85 -0.75 4.36 4.69 2yupA12 GLN 63 HB2 0.08 0.13 -0.04 -0.04 2.15 2.28 2yupA12 GLN 63 HB3 0.07 -0.05 0.10 -0.04 2.02 2.09 2yupA12 GLN 63 HG2 0.10 0.04 -0.25 -0.04 2.40 2.24 2yupA12 GLN 63 HG3 0.11 -0.02 -0.12 -0.04 2.39 2.31 2yupA12 GLN 63 HE21 0.08 0.00 -0.12 -0.04 6.97 6.89 2yupA12 GLN 63 HE22 0.06 -0.02 -0.06 -0.04 7.69 7.62 2yupA12 GLY 64 H 0.21 0.48 0.27 -0.55 8.43 8.85 2yupA12 GLY 64 HA2 0.10 0.07 0.50 -0.51 4.01 4.17 2yupA12 GLY 64 HA3 0.16 0.09 0.33 -0.51 4.01 4.07 2yupA12 ILE 65 H 0.15 0.49 0.28 -0.55 8.25 8.61 2yupA12 ILE 65 HA -0.03 0.34 1.09 -0.75 4.18 4.83 2yupA12 ILE 65 HB 0.19 -0.13 0.02 -0.04 1.89 1.92 2yupA12 ILE 65 HG12 -0.02 -0.02 0.20 -0.04 1.49 1.61 2yupA12 ILE 65 HG13 0.17 0.08 0.02 -0.04 1.21 1.43 2yupA12 ILE 65 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.70 2yupA12 ILE 65 HD13 -0.51 -0.04 -0.07 -0.04 0.88 0.22 2yupA12 PHE 66 H -0.29 0.30 0.33 -0.55 8.34 8.12 2yupA12 PHE 66 HA -0.10 0.13 0.60 -0.75 4.62 4.49 2yupA12 PHE 66 HB2 -0.06 0.06 -0.04 -0.04 3.15 3.06 2yupA12 PHE 66 HB3 -0.08 0.18 -0.08 -0.04 3.06 3.05 2yupA12 PHE 66 HD2 0.08 0.04 -0.48 -0.04 7.28 6.88 2yupA12 PHE 66 HE2 -0.03 -0.04 -0.18 -0.04 7.38 7.10 2yupA12 PHE 66 HZ -0.02 -0.04 -0.31 -0.04 7.32 6.91 2yupA12 PRO 67 HA -0.86 -0.00 0.43 -0.51 4.44 3.50 2yupA12 PRO 67 HB2 -0.28 -0.04 -0.05 -0.04 2.28 1.87 2yupA12 PRO 67 HB3 -0.83 0.05 0.07 -0.04 2.02 1.26 2yupA12 PRO 67 HG2 -1.25 0.03 0.09 -0.04 2.03 0.86 2yupA12 PRO 67 HG3 -1.28 0.08 0.06 -0.04 2.03 0.85 2yupA12 PRO 67 HD2 -0.82 0.17 0.19 -0.04 3.68 3.18 2yupA12 PRO 67 HD3 -0.68 0.14 0.15 -0.04 3.65 3.23 2yupA12 ALA 68 H -0.20 0.20 0.14 -0.55 8.40 7.99 2yupA12 ALA 68 HA 0.15 0.08 0.40 -0.75 4.34 4.22 2yupA12 ALA 68 HB3 0.20 0.05 0.12 -0.04 1.41 1.74 2yupA12 SER 69 H 0.02 0.03 -0.03 -0.55 8.46 7.94 2yupA12 SER 69 HA 0.06 0.10 0.30 -0.75 4.49 4.20 2yupA12 SER 69 HB2 0.13 -0.05 -0.04 -0.04 3.95 3.94 2yupA12 SER 69 HB3 -0.00 0.05 0.04 -0.04 3.93 3.98 2yupA12 TYR 70 H 0.36 -0.00 -1.18 -0.55 8.29 6.91 2yupA12 TYR 70 HA 0.13 0.05 0.56 -0.75 4.56 4.54 2yupA12 TYR 70 HB2 0.18 0.31 0.07 -0.04 3.06 3.58 2yupA12 TYR 70 HB3 0.34 -0.01 -0.02 -0.04 2.98 3.25 2yupA12 TYR 70 HD2 0.12 -0.06 -0.16 -0.04 7.15 7.01 2yupA12 TYR 70 HE2 0.09 -0.01 -0.04 -0.04 6.85 6.85 2yupA12 VAL 71 H 0.23 0.35 0.11 -0.55 8.24 8.37 2yupA12 VAL 71 HA 0.06 -0.10 0.99 -0.75 4.13 4.33 2yupA12 VAL 71 HB -0.16 0.06 -0.11 -0.04 2.12 1.87 2yupA12 VAL 71 HG13 -0.36 -0.04 -0.20 -0.04 0.97 0.34 2yupA12 VAL 71 HG23 0.08 0.01 -0.17 -0.04 0.95 0.84 2yupA12 GLN 72 H -0.07 0.75 0.27 -0.55 8.47 8.87 2yupA12 GLN 72 HA -0.02 0.19 0.96 -0.75 4.36 4.74 2yupA12 GLN 72 HB2 -0.01 0.05 -0.07 -0.04 2.15 2.07 2yupA12 GLN 72 HB3 -0.06 -0.02 0.12 -0.04 2.02 2.02 2yupA12 GLN 72 HG2 -0.04 -0.03 -0.10 -0.04 2.40 2.19 2yupA12 GLN 72 HG3 -0.05 0.01 -0.43 -0.04 2.39 1.88 2yupA12 GLN 72 HE21 -0.02 0.12 -0.10 -0.04 6.97 6.92 2yupA12 GLN 72 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 2yupA12 VAL 73 H -0.06 0.23 0.11 -0.55 8.24 7.98 2yupA12 VAL 73 HA -0.13 0.19 1.09 -0.75 4.13 4.53 2yupA12 VAL 73 HB -0.30 -0.02 -0.08 -0.04 2.12 1.68 2yupA12 VAL 73 HG13 -0.06 -0.00 0.04 -0.04 0.97 0.91 2yupA12 VAL 73 HG23 -0.14 0.05 -0.27 -0.04 0.95 0.55 2yupA12 SER 74 H -0.07 0.37 0.20 -0.55 8.46 8.40 2yupA12 SER 74 HA -0.03 0.20 0.87 -0.75 4.49 4.77 2yupA12 SER 74 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 2yupA12 SER 74 HB3 -0.03 0.02 0.01 -0.04 3.93 3.90 2yupA12 ARG 75 H -0.05 0.22 0.16 -0.55 8.46 8.24 2yupA12 ARG 75 HA -0.01 0.21 0.96 -0.75 4.34 4.74 2yupA12 ARG 75 HB2 -0.01 0.06 0.01 -0.04 1.90 1.92 2yupA12 ARG 75 HB3 -0.01 -0.17 0.27 -0.04 1.80 1.84 2yupA12 ARG 75 HG2 0.00 0.04 0.07 -0.04 1.67 1.75 2yupA12 ARG 75 HG3 0.01 0.05 -0.16 -0.04 1.67 1.53 2yupA12 ARG 75 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 2yupA12 ARG 75 HD3 -0.00 -0.00 0.07 -0.04 3.22 3.24 2yupA12 GLU 76 H -0.00 0.16 -0.01 -0.55 8.60 8.20 2yupA12 GLU 76 HA 0.00 0.02 0.39 -0.75 4.29 3.94 2yupA12 GLU 76 HB2 0.03 -0.01 0.08 -0.04 2.09 2.14 2yupA12 GLU 76 HB3 0.07 0.06 0.03 -0.04 1.99 2.11 2yupA12 GLU 76 HG2 0.07 0.01 0.00 -0.04 2.34 2.38 2yupA12 GLU 76 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.25 2yupA12 PRO 77 HA 0.02 0.15 0.22 -0.51 4.44 4.32 2yupA12 PRO 77 HB2 0.01 0.09 0.03 -0.04 2.28 2.37 2yupA12 PRO 77 HB3 0.03 0.05 0.06 -0.04 2.02 2.13 2yupA12 PRO 77 HG2 0.11 0.04 -0.07 -0.04 2.03 2.07 2yupA12 PRO 77 HG3 0.18 -0.06 0.01 -0.04 2.03 2.12 2yupA12 PRO 77 HD2 0.16 0.08 0.15 -0.04 3.68 4.04 2yupA12 PRO 77 HD3 0.05 0.11 0.16 -0.04 3.65 3.94 2yupA12 ARG 78 H -0.02 0.25 0.10 -0.55 8.46 8.24 2yupA12 ARG 78 HA 0.00 0.13 0.89 -0.75 4.34 4.61 2yupA12 ARG 78 HB2 -0.00 0.07 -0.07 -0.04 1.90 1.86 2yupA12 ARG 78 HB3 -0.02 0.05 0.07 -0.04 1.80 1.87 2yupA12 ARG 78 HG2 -0.01 -0.17 -0.14 -0.04 1.67 1.31 2yupA12 ARG 78 HG3 -0.00 0.01 -0.08 -0.04 1.67 1.55 2yupA12 ARG 78 HD2 -0.02 0.02 -0.10 -0.04 3.22 3.08 2yupA12 ARG 78 HD3 -0.02 0.06 -0.70 -0.04 3.22 2.53 2yupA12 LEU 79 H -0.00 0.02 0.07 -0.55 8.37 7.91 2yupA12 LEU 79 HA -0.02 0.25 0.91 -0.75 4.35 4.73 2yupA12 LEU 79 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.59 2yupA12 LEU 79 HB3 -0.02 0.04 -0.00 -0.04 1.64 1.62 2yupA12 LEU 79 HG 0.00 -0.06 -0.44 -0.04 1.64 1.10 2yupA12 LEU 79 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.78 2yupA12 LEU 79 HD23 -0.02 0.07 -0.11 -0.04 0.89 0.79 2yupA12 ARG 80 H -0.00 0.07 0.05 -0.55 8.46 8.03 2yupA12 ARG 80 HA -0.01 0.11 0.57 -0.75 4.34 4.27 2yupA12 ARG 80 HB2 -0.01 -0.05 -0.07 -0.04 1.90 1.73 2yupA12 ARG 80 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.70 2yupA12 ARG 80 HG2 -0.01 0.02 0.13 -0.04 1.67 1.77 2yupA12 ARG 80 HG3 -0.01 0.11 -0.19 -0.04 1.67 1.54 2yupA12 ARG 80 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2yupA12 ARG 80 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2yupA12 LEU 81 H -0.00 0.19 0.05 -0.55 8.37 8.06 2yupA12 LEU 81 HA -0.00 0.05 0.55 -0.75 4.35 4.19 2yupA12 LEU 81 HB2 -0.00 0.02 0.21 -0.04 1.64 1.83 2yupA12 LEU 81 HB3 -0.00 0.03 0.09 -0.04 1.64 1.72 2yupA12 LEU 81 HG -0.00 0.01 0.02 -0.04 1.64 1.63 2yupA12 LEU 81 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 2yupA12 LEU 81 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 2yupA12 CYS 82 H -0.00 0.25 0.22 -0.55 8.50 8.42 2yupA12 CYS 82 HA -0.00 0.21 0.85 -0.75 4.58 4.88 2yupA12 CYS 82 HB2 -0.00 0.02 0.14 -0.04 2.97 3.09 2yupA12 CYS 82 HB3 -0.00 -0.01 0.19 -0.04 2.97 3.10 2yupA12 ASP 83 H -0.00 0.21 -0.27 -0.55 8.40 7.79 2yupA12 ASP 83 HA -0.00 0.15 0.63 -0.75 4.63 4.65 2yupA12 ASP 83 HB2 0.00 -0.05 -0.11 -0.04 2.71 2.51 2yupA12 ASP 83 HB3 0.00 0.14 -0.09 -0.04 2.70 2.72 2yupA12 ASP 84 H -0.00 0.23 0.03 -0.55 8.40 8.11 2yupA12 ASP 84 HA -0.00 0.08 0.69 -0.75 4.63 4.65 2yupA12 ASP 84 HB2 -0.00 -0.02 0.05 -0.04 2.71 2.71 2yupA12 ASP 84 HB3 -0.00 0.06 0.19 -0.04 2.70 2.91 2yupA12 SER 85 H -0.00 0.24 0.14 -0.55 8.46 8.30 2yupA12 SER 85 HA -0.00 -0.01 0.29 -0.75 4.49 4.02 2yupA12 SER 85 HB2 -0.00 -0.06 -0.04 -0.04 3.95 3.81 2yupA12 SER 85 HB3 -0.00 0.17 -0.07 -0.04 3.93 3.99 2yupA12 GLY 86 H 0.00 -0.07 -0.52 -0.55 8.43 7.30 2yupA12 GLY 86 HA2 0.00 -0.04 0.21 -0.51 4.01 3.66 2yupA12 GLY 86 HA3 0.00 0.16 0.46 -0.51 4.01 4.11 2yupA12 PRO 87 HA 0.00 0.01 0.47 -0.51 4.44 4.41 2yupA12 PRO 87 HB2 0.00 0.03 0.03 -0.04 2.28 2.29 2yupA12 PRO 87 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2yupA12 PRO 87 HG2 0.00 0.05 0.16 -0.04 2.03 2.20 2yupA12 PRO 87 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2yupA12 PRO 87 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 2yupA12 PRO 87 HD3 0.00 0.07 0.15 -0.04 3.65 3.83 2yupA12 SER 88 H 0.00 0.24 0.27 -0.55 8.46 8.43 2yupA12 SER 88 HA 0.00 0.05 0.49 -0.75 4.49 4.27 2yupA12 SER 88 HB2 -0.00 -0.10 0.03 -0.04 3.95 3.83 2yupA12 SER 88 HB3 -0.00 0.19 -0.33 -0.04 3.93 3.76 2yupA12 SER 89 H 0.00 0.23 0.07 -0.55 8.46 8.22 2yupA12 SER 89 HA -0.00 0.10 0.67 -0.75 4.49 4.50 2yupA12 SER 89 HB2 0.00 -0.02 0.00 -0.04 3.95 3.89 2yupA12 SER 89 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 2yupA12 GLY 90 H -0.00 0.18 0.02 -0.55 8.43 8.09 2yupA12 GLY 90 HA2 -0.00 0.09 0.17 -0.51 4.01 3.77 2yupA12 GLY 90 HA3 -0.00 0.05 0.20 -0.51 4.01 3.75