============================================================================= 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 1.978 -13.980 -4.108 -99.200 -91.000 TYR 17 0.840 4.689 -6.312 2.938 -99.200 -91.000 TYR 24 0.840 -11.191 8.870 -8.775 -99.200 -91.000 PHE 26 1.000 -2.039 13.005 -4.130 -99.200 -91.000 PHE 36 1.000 -1.759 7.490 -5.978 -99.200 -91.000 HIS 41 0.900 -2.506 -4.034 -8.697 -99.200 -91.000 TRP 52 1.040 -4.435 11.385 5.006 -99.200 -91.000 TRP6 52 1.020 -3.315 12.824 3.508 -99.200 -91.000 TYR 53 0.840 -5.672 2.668 3.255 -99.200 -91.000 PHE 66 1.000 -1.061 5.744 -1.113 -99.200 -91.000 TYR 70 0.840 -7.293 12.116 -4.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yupA1 GLY 1 HA2 0.01 -0.05 0.17 -0.51 4.01 3.63 2yupA1 GLY 1 HA3 0.01 0.00 0.16 -0.51 4.01 3.68 2yupA1 SER 2 H 0.01 0.02 0.11 -0.55 8.46 8.05 2yupA1 SER 2 HA 0.00 0.19 0.83 -0.75 4.49 4.77 2yupA1 SER 2 HB2 0.00 0.02 0.04 -0.04 3.95 3.98 2yupA1 SER 2 HB3 0.00 -0.08 0.11 -0.04 3.93 3.92 2yupA1 SER 3 H 0.00 -0.00 0.11 -0.55 8.46 8.03 2yupA1 SER 3 HA 0.00 0.17 0.76 -0.75 4.49 4.67 2yupA1 SER 3 HB2 0.00 -0.13 0.15 -0.04 3.95 3.94 2yupA1 SER 3 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 2yupA1 GLY 4 H 0.00 0.05 0.13 -0.55 8.43 8.07 2yupA1 GLY 4 HA2 0.00 0.14 0.41 -0.51 4.01 4.06 2yupA1 GLY 4 HA3 0.00 -0.04 0.33 -0.51 4.01 3.80 2yupA1 SER 5 H 0.00 -0.04 0.02 -0.55 8.46 7.90 2yupA1 SER 5 HA 0.00 0.10 0.44 -0.75 4.49 4.28 2yupA1 SER 5 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 2yupA1 SER 5 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 2yupA1 SER 6 H 0.01 0.17 0.08 -0.55 8.46 8.17 2yupA1 SER 6 HA 0.01 -0.08 0.43 -0.75 4.49 4.09 2yupA1 SER 6 HB2 0.01 0.02 -0.02 -0.04 3.95 3.91 2yupA1 SER 6 HB3 0.01 0.21 -0.25 -0.04 3.93 3.85 2yupA1 GLY 7 H 0.01 0.06 0.10 -0.55 8.43 8.05 2yupA1 GLY 7 HA2 0.01 0.13 0.65 -0.51 4.01 4.29 2yupA1 GLY 7 HA3 0.01 -0.04 0.35 -0.51 4.01 3.82 2yupA1 LYS 8 H 0.01 -0.04 0.10 -0.55 8.42 7.94 2yupA1 LYS 8 HA 0.01 0.06 0.40 -0.75 4.32 4.04 2yupA1 LYS 8 HB2 0.01 0.06 0.09 -0.04 1.87 1.99 2yupA1 LYS 8 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 2yupA1 LYS 8 HG2 0.01 -0.12 0.01 -0.04 1.46 1.32 2yupA1 LYS 8 HG3 0.02 0.19 -0.26 -0.04 1.46 1.37 2yupA1 LYS 8 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 2yupA1 LYS 8 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 2yupA1 LYS 8 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 2yupA1 LYS 8 HE3 0.01 -0.05 0.04 -0.04 2.99 2.95 2yupA1 PRO 9 HA 0.01 0.16 0.42 -0.51 4.44 4.52 2yupA1 PRO 9 HB2 0.02 0.05 -0.10 -0.04 2.28 2.20 2yupA1 PRO 9 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2yupA1 PRO 9 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 2yupA1 PRO 9 HG3 0.01 0.02 0.05 -0.04 2.03 2.08 2yupA1 PRO 9 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 2yupA1 PRO 9 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 2yupA1 PRO 10 HA 0.03 0.08 0.45 -0.51 4.44 4.48 2yupA1 PRO 10 HB2 0.02 -0.00 0.10 -0.04 2.28 2.36 2yupA1 PRO 10 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2yupA1 PRO 10 HG2 0.02 -0.01 0.16 -0.04 2.03 2.16 2yupA1 PRO 10 HG3 0.01 0.05 0.10 -0.04 2.03 2.16 2yupA1 PRO 10 HD2 0.02 0.04 0.19 -0.04 3.68 3.88 2yupA1 PRO 10 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 2yupA1 THR 11 H 0.05 0.32 0.32 -0.55 8.28 8.43 2yupA1 THR 11 HA 0.07 0.13 0.61 -0.75 4.39 4.45 2yupA1 THR 11 HB 0.06 -0.06 -0.01 -0.04 4.32 4.26 2yupA1 THR 11 HG23 0.03 0.03 -0.27 -0.04 1.22 0.97 2yupA1 TYR 12 H 0.16 0.22 0.08 -0.55 8.29 8.20 2yupA1 TYR 12 HA 0.02 0.14 0.98 -0.75 4.56 4.95 2yupA1 TYR 12 HB2 0.01 0.04 0.04 -0.04 3.06 3.11 2yupA1 TYR 12 HB3 0.02 0.03 0.19 -0.04 2.98 3.18 2yupA1 TYR 12 HD2 0.01 0.05 -0.03 -0.04 7.15 7.15 2yupA1 TYR 12 HE2 0.01 0.04 -0.04 -0.04 6.85 6.83 2yupA1 GLN 13 H -0.12 0.20 0.13 -0.55 8.47 8.14 2yupA1 GLN 13 HA -0.02 0.26 0.90 -0.75 4.36 4.75 2yupA1 GLN 13 HB2 0.01 0.04 -0.06 -0.04 2.15 2.10 2yupA1 GLN 13 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 2yupA1 GLN 13 HG2 0.02 0.03 -0.02 -0.04 2.40 2.38 2yupA1 GLN 13 HG3 0.01 -0.04 -0.12 -0.04 2.39 2.20 2yupA1 GLN 13 HE21 -0.04 -0.02 0.04 -0.04 6.97 6.91 2yupA1 GLN 13 HE22 -0.02 0.04 0.03 -0.04 7.69 7.70 2yupA1 VAL 14 H -0.29 0.04 0.13 -0.55 8.24 7.57 2yupA1 VAL 14 HA 0.13 0.04 0.36 -0.75 4.13 3.90 2yupA1 VAL 14 HB -0.26 0.00 0.13 -0.04 2.12 1.96 2yupA1 VAL 14 HG13 -0.91 -0.03 -0.10 -0.04 0.97 -0.11 2yupA1 VAL 14 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.82 2yupA1 LEU 15 H -0.26 -0.05 -0.82 -0.55 8.37 6.70 2yupA1 LEU 15 HA 0.03 0.02 0.21 -0.75 4.35 3.85 2yupA1 LEU 15 HB2 0.04 0.03 -0.05 -0.04 1.64 1.61 2yupA1 LEU 15 HB3 0.10 -0.05 0.00 -0.04 1.64 1.66 2yupA1 LEU 15 HG -0.04 -0.21 -0.24 -0.04 1.64 1.11 2yupA1 LEU 15 HD13 0.00 0.05 -0.06 -0.04 0.93 0.88 2yupA1 LEU 15 HD23 0.09 0.00 0.04 -0.04 0.89 0.99 2yupA1 GLU 16 H -0.01 0.53 -0.48 -0.55 8.60 8.09 2yupA1 GLU 16 HA -0.03 -0.00 0.46 -0.75 4.29 3.96 2yupA1 GLU 16 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.07 2yupA1 GLU 16 HB3 -0.16 -0.08 0.08 -0.04 1.99 1.79 2yupA1 GLU 16 HG2 -0.08 -0.01 0.07 -0.04 2.34 2.27 2yupA1 GLU 16 HG3 -0.12 -0.06 0.02 -0.04 2.34 2.15 2yupA1 TYR 17 H 0.11 0.07 0.08 -0.55 8.29 8.00 2yupA1 TYR 17 HA -0.00 -0.05 0.44 -0.75 4.56 4.19 2yupA1 TYR 17 HB2 -0.04 0.03 0.14 -0.04 3.06 3.15 2yupA1 TYR 17 HB3 -0.00 0.06 0.10 -0.04 2.98 3.09 2yupA1 TYR 17 HD2 -0.02 0.10 0.10 -0.04 7.15 7.29 2yupA1 TYR 17 HE2 -0.01 -0.06 0.01 -0.04 6.85 6.75 2yupA1 GLY 18 H 0.18 0.32 0.28 -0.55 8.43 8.67 2yupA1 GLY 18 HA2 0.05 0.35 0.52 -0.51 4.01 4.42 2yupA1 GLY 18 HA3 0.07 -0.16 0.40 -0.51 4.01 3.81 2yupA1 GLU 19 H 0.00 0.63 0.38 -0.55 8.60 9.07 2yupA1 GLU 19 HA 0.00 0.18 0.97 -0.75 4.29 4.70 2yupA1 GLU 19 HB2 0.05 0.13 -0.13 -0.04 2.09 2.10 2yupA1 GLU 19 HB3 0.01 -0.11 0.12 -0.04 1.99 1.97 2yupA1 GLU 19 HG2 -0.02 -0.05 -0.19 -0.04 2.34 2.03 2yupA1 GLU 19 HG3 0.06 0.03 0.03 -0.04 2.34 2.41 2yupA1 ALA 20 H -0.11 0.36 0.24 -0.55 8.40 8.35 2yupA1 ALA 20 HA -0.16 0.21 0.93 -0.75 4.34 4.56 2yupA1 ALA 20 HB3 -0.18 -0.02 -0.10 -0.04 1.41 1.06 2yupA1 VAL 21 H -0.19 0.58 0.33 -0.55 8.24 8.41 2yupA1 VAL 21 HA -0.35 0.30 1.03 -0.75 4.13 4.35 2yupA1 VAL 21 HB -0.15 -0.04 0.07 -0.04 2.12 1.95 2yupA1 VAL 21 HG13 -0.10 0.04 -0.18 -0.04 0.97 0.69 2yupA1 VAL 21 HG23 -0.43 0.00 -0.19 -0.04 0.95 0.29 2yupA1 ALA 22 H -0.20 0.54 0.09 -0.55 8.40 8.28 2yupA1 ALA 22 HA -0.20 -0.00 0.44 -0.75 4.34 3.82 2yupA1 ALA 22 HB3 -0.04 -0.01 -0.15 -0.04 1.41 1.17 2yupA1 GLN 23 H 0.06 0.33 0.44 -0.55 8.47 8.75 2yupA1 GLN 23 HA -0.13 0.08 0.75 -0.75 4.36 4.31 2yupA1 GLN 23 HB2 0.20 0.37 0.14 -0.04 2.15 2.82 2yupA1 GLN 23 HB3 -0.30 -0.06 0.03 -0.04 2.02 1.64 2yupA1 GLN 23 HG2 -0.03 0.06 -0.10 -0.04 2.40 2.28 2yupA1 GLN 23 HG3 0.03 0.03 -0.11 -0.04 2.39 2.30 2yupA1 GLN 23 HE21 -0.06 0.01 -0.10 -0.04 6.97 6.77 2yupA1 GLN 23 HE22 -0.06 -0.03 -0.04 -0.04 7.69 7.52 2yupA1 TYR 24 H 0.32 0.37 0.20 -0.55 8.29 8.63 2yupA1 TYR 24 HA 0.04 0.14 0.94 -0.75 4.56 4.93 2yupA1 TYR 24 HB2 -0.02 -0.03 0.07 -0.04 3.06 3.04 2yupA1 TYR 24 HB3 -0.04 0.01 0.01 -0.04 2.98 2.92 2yupA1 TYR 24 HD2 -0.05 0.12 0.07 -0.04 7.15 7.25 2yupA1 TYR 24 HE2 -0.05 0.01 -0.01 -0.04 6.85 6.76 2yupA1 THR 25 H 0.13 0.15 0.12 -0.55 8.28 8.14 2yupA1 THR 25 HA 0.14 0.07 0.53 -0.75 4.39 4.37 2yupA1 THR 25 HB 0.05 -0.01 0.20 -0.04 4.32 4.51 2yupA1 THR 25 HG23 0.00 0.06 0.03 -0.04 1.22 1.28 2yupA1 PHE 26 H -0.21 0.19 0.31 -0.55 8.34 8.08 2yupA1 PHE 26 HA 0.00 0.14 0.69 -0.75 4.62 4.69 2yupA1 PHE 26 HB2 -0.32 0.05 0.07 -0.04 3.15 2.90 2yupA1 PHE 26 HB3 -1.36 -0.05 0.10 -0.04 3.06 1.71 2yupA1 PHE 26 HD2 -0.51 -0.01 -0.17 -0.04 7.28 6.55 2yupA1 PHE 26 HE2 -0.26 -0.07 -0.20 -0.04 7.38 6.80 2yupA1 PHE 26 HZ -0.02 -0.07 -0.02 -0.04 7.32 7.17 2yupA1 LYS 27 H -1.81 0.21 0.12 -0.55 8.42 6.38 2yupA1 LYS 27 HA -0.19 0.10 0.73 -0.75 4.32 4.21 2yupA1 LYS 27 HB2 -0.20 0.09 -0.22 -0.04 1.87 1.49 2yupA1 LYS 27 HB3 -0.33 -0.03 0.04 -0.04 1.79 1.44 2yupA1 LYS 27 HG2 -0.13 -0.05 -0.20 -0.04 1.46 1.04 2yupA1 LYS 27 HG3 -0.10 0.02 0.00 -0.04 1.46 1.34 2yupA1 LYS 27 HD2 -0.06 0.00 -0.05 -0.04 1.69 1.54 2yupA1 LYS 27 HD3 -0.09 0.03 -0.06 -0.04 1.68 1.52 2yupA1 LYS 27 HE2 -0.08 -0.03 -0.07 -0.04 2.99 2.77 2yupA1 LYS 27 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.85 2yupA1 GLY 28 H -0.02 0.27 0.05 -0.55 8.43 8.19 2yupA1 GLY 28 HA2 0.01 0.05 0.68 -0.51 4.01 4.24 2yupA1 GLY 28 HA3 0.24 0.09 0.10 -0.51 4.01 3.93 2yupA1 ASP 29 H 0.05 -0.01 0.17 -0.55 8.40 8.07 2yupA1 ASP 29 HA 0.03 0.24 0.93 -0.75 4.63 5.07 2yupA1 ASP 29 HB2 0.02 -0.07 0.11 -0.04 2.71 2.74 2yupA1 ASP 29 HB3 0.02 0.02 0.00 -0.04 2.70 2.70 2yupA1 LEU 30 H 0.06 -0.11 0.16 -0.55 8.37 7.93 2yupA1 LEU 30 HA 0.03 0.11 0.47 -0.75 4.35 4.21 2yupA1 LEU 30 HB2 0.07 -0.04 0.08 -0.04 1.64 1.71 2yupA1 LEU 30 HB3 0.03 -0.06 0.10 -0.04 1.64 1.67 2yupA1 LEU 30 HG 0.03 -0.03 0.08 -0.04 1.64 1.68 2yupA1 LEU 30 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 2yupA1 LEU 30 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 2yupA1 GLU 31 H 0.03 0.09 0.17 -0.55 8.60 8.34 2yupA1 GLU 31 HA 0.05 0.17 0.37 -0.75 4.29 4.12 2yupA1 GLU 31 HB2 0.02 -0.00 0.19 -0.04 2.09 2.25 2yupA1 GLU 31 HB3 0.02 -0.10 0.14 -0.04 1.99 2.01 2yupA1 GLU 31 HG2 0.03 0.13 -0.01 -0.04 2.34 2.45 2yupA1 GLU 31 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 2yupA1 VAL 32 H 0.02 0.04 -0.03 -0.55 8.24 7.73 2yupA1 VAL 32 HA 0.03 0.02 0.39 -0.75 4.13 3.81 2yupA1 VAL 32 HB -0.05 -0.01 0.01 -0.04 2.12 2.04 2yupA1 VAL 32 HG13 -0.05 0.01 0.05 -0.04 0.97 0.95 2yupA1 VAL 32 HG23 0.00 -0.03 -0.08 -0.04 0.95 0.80 2yupA1 GLU 33 H 0.10 -0.06 -0.85 -0.55 8.60 7.24 2yupA1 GLU 33 HA 0.21 0.13 0.56 -0.75 4.29 4.44 2yupA1 GLU 33 HB2 0.16 -0.00 0.05 -0.04 2.09 2.26 2yupA1 GLU 33 HB3 0.36 0.01 -0.05 -0.04 1.99 2.27 2yupA1 GLU 33 HG2 0.16 -0.10 -0.11 -0.04 2.34 2.25 2yupA1 GLU 33 HG3 0.17 -0.10 0.03 -0.04 2.34 2.40 2yupA1 LEU 34 H 0.20 0.53 0.20 -0.55 8.37 8.76 2yupA1 LEU 34 HA 0.16 0.13 0.62 -0.75 4.35 4.50 2yupA1 LEU 34 HB2 0.22 -0.02 -0.37 -0.04 1.64 1.43 2yupA1 LEU 34 HB3 0.44 0.09 -0.22 -0.04 1.64 1.90 2yupA1 LEU 34 HG 0.24 0.15 -0.55 -0.04 1.64 1.45 2yupA1 LEU 34 HD13 0.14 0.01 -0.30 -0.04 0.93 0.74 2yupA1 LEU 34 HD23 0.34 -0.01 -0.40 -0.04 0.89 0.77 2yupA1 SER 35 H 0.11 0.15 0.07 -0.55 8.46 8.24 2yupA1 SER 35 HA -0.08 0.12 0.61 -0.75 4.49 4.39 2yupA1 SER 35 HB2 0.03 -0.01 0.05 -0.04 3.95 3.98 2yupA1 SER 35 HB3 -0.03 0.10 0.01 -0.04 3.93 3.97 2yupA1 PHE 36 H -0.50 0.29 0.14 -0.55 8.34 7.72 2yupA1 PHE 36 HA 0.00 0.11 0.53 -0.75 4.62 4.51 2yupA1 PHE 36 HB2 -0.08 0.02 -0.13 -0.04 3.15 2.92 2yupA1 PHE 36 HB3 -0.12 0.10 -0.23 -0.04 3.06 2.77 2yupA1 PHE 36 HD2 -0.17 0.02 -0.51 -0.04 7.28 6.58 2yupA1 PHE 36 HE2 -0.22 0.16 -0.10 -0.04 7.38 7.17 2yupA1 PHE 36 HZ -0.15 0.01 -0.07 -0.04 7.32 7.07 2yupA1 ARG 37 H 0.16 0.17 0.09 -0.55 8.46 8.33 2yupA1 ARG 37 HA 0.09 0.13 0.92 -0.75 4.34 4.74 2yupA1 ARG 37 HB2 0.06 -0.01 0.11 -0.04 1.90 2.01 2yupA1 ARG 37 HB3 0.05 0.09 0.03 -0.04 1.80 1.93 2yupA1 ARG 37 HG2 0.03 0.04 -0.02 -0.04 1.67 1.68 2yupA1 ARG 37 HG3 0.03 0.05 -0.12 -0.04 1.67 1.60 2yupA1 ARG 37 HD2 0.06 -0.17 -0.21 -0.04 3.22 2.86 2yupA1 ARG 37 HD3 0.05 0.03 -0.01 -0.04 3.22 3.24 2yupA1 LYS 38 H 0.09 0.09 0.05 -0.55 8.42 8.09 2yupA1 LYS 38 HA 0.07 0.06 0.09 -0.75 4.32 3.78 2yupA1 LYS 38 HB2 0.02 -0.08 -0.06 -0.04 1.87 1.72 2yupA1 LYS 38 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2yupA1 LYS 38 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.32 2yupA1 LYS 38 HG3 -0.07 0.15 -0.10 -0.04 1.46 1.40 2yupA1 LYS 38 HD2 -0.07 -0.06 0.03 -0.04 1.69 1.55 2yupA1 LYS 38 HD3 -0.04 -0.07 -0.04 -0.04 1.68 1.49 2yupA1 LYS 38 HE2 -0.17 0.17 0.13 -0.04 2.99 3.08 2yupA1 LYS 38 HE3 -0.13 -0.06 0.06 -0.04 2.99 2.82 2yupA1 GLY 39 H -0.01 0.60 0.23 -0.55 8.43 8.70 2yupA1 GLY 39 HA2 0.01 0.00 0.40 -0.51 4.01 3.92 2yupA1 GLY 39 HA3 0.03 0.12 0.68 -0.51 4.01 4.32 2yupA1 GLU 40 H 0.04 0.56 -0.51 -0.55 8.60 8.15 2yupA1 GLU 40 HA 0.07 0.02 0.36 -0.75 4.29 3.99 2yupA1 GLU 40 HB2 0.05 0.12 0.09 -0.04 2.09 2.31 2yupA1 GLU 40 HB3 0.02 -0.04 -0.06 -0.04 1.99 1.87 2yupA1 GLU 40 HG2 0.05 0.08 0.05 -0.04 2.34 2.48 2yupA1 GLU 40 HG3 0.07 -0.21 0.10 -0.04 2.34 2.25 2yupA1 HIS 41 H 0.13 0.13 0.16 -0.55 8.41 8.28 2yupA1 HIS 41 HA -0.07 0.28 1.05 -0.75 4.63 5.14 2yupA1 HIS 41 HB2 -0.02 -0.05 0.21 -0.04 3.26 3.36 2yupA1 HIS 41 HB3 -0.03 -0.00 0.05 -0.04 3.20 3.18 2yupA1 HIS 41 HD2 -0.03 0.28 -0.08 -0.04 6.97 7.09 2yupA1 HIS 41 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.61 2yupA1 ILE 42 H -0.17 0.26 0.06 -0.55 8.25 7.85 2yupA1 ILE 42 HA -0.03 0.17 0.68 -0.75 4.18 4.24 2yupA1 ILE 42 HB -0.21 -0.02 -0.06 -0.04 1.89 1.56 2yupA1 ILE 42 HG12 -0.25 0.04 -0.23 -0.04 1.49 1.01 2yupA1 ILE 42 HG13 -0.27 -0.05 -0.28 -0.04 1.21 0.57 2yupA1 ILE 42 HG23 0.09 0.02 -0.31 -0.04 0.93 0.68 2yupA1 ILE 42 HD13 -1.23 -0.00 -0.24 -0.04 0.88 -0.64 2yupA1 CYS 43 H 0.01 0.25 0.25 -0.55 8.50 8.47 2yupA1 CYS 43 HA 0.02 0.25 0.68 -0.75 4.58 4.77 2yupA1 CYS 43 HB2 -0.04 0.02 0.16 -0.04 2.97 3.07 2yupA1 CYS 43 HB3 -0.06 -0.09 0.19 -0.04 2.97 2.96 2yupA1 LEU 44 H 0.07 0.39 0.10 -0.55 8.37 8.39 2yupA1 LEU 44 HA 0.14 0.21 0.56 -0.75 4.35 4.50 2yupA1 LEU 44 HB2 0.11 -0.07 0.16 -0.04 1.64 1.80 2yupA1 LEU 44 HB3 0.16 -0.05 -0.01 -0.04 1.64 1.70 2yupA1 LEU 44 HG 0.04 0.14 -0.15 -0.04 1.64 1.63 2yupA1 LEU 44 HD13 -0.05 -0.03 -0.21 -0.04 0.93 0.59 2yupA1 LEU 44 HD23 0.12 0.02 -0.22 -0.04 0.89 0.78 2yupA1 ILE 45 H 0.12 0.22 0.17 -0.55 8.25 8.21 2yupA1 ILE 45 HA 0.38 0.16 0.73 -0.75 4.18 4.70 2yupA1 ILE 45 HB 0.10 -0.09 0.08 -0.04 1.89 1.93 2yupA1 ILE 45 HG12 0.11 0.00 -0.05 -0.04 1.49 1.51 2yupA1 ILE 45 HG13 0.09 0.17 -0.05 -0.04 1.21 1.37 2yupA1 ILE 45 HG23 0.15 0.00 -0.10 -0.04 0.93 0.94 2yupA1 ILE 45 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.81 2yupA1 ARG 46 H 0.07 0.11 -0.05 -0.55 8.46 8.03 2yupA1 ARG 46 HA 0.02 0.20 0.81 -0.75 4.34 4.62 2yupA1 ARG 46 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 2yupA1 ARG 46 HB3 -0.00 0.07 -0.01 -0.04 1.80 1.82 2yupA1 ARG 46 HG2 0.01 0.09 -0.09 -0.04 1.67 1.63 2yupA1 ARG 46 HG3 0.05 -0.11 -0.54 -0.04 1.67 1.03 2yupA1 ARG 46 HD2 0.01 0.03 -0.06 -0.04 3.22 3.16 2yupA1 ARG 46 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 2yupA1 LYS 47 H 0.04 0.18 -0.10 -0.55 8.42 8.00 2yupA1 LYS 47 HA -0.00 -0.18 0.46 -0.75 4.32 3.85 2yupA1 LYS 47 HB2 0.18 0.03 0.07 -0.04 1.87 2.12 2yupA1 LYS 47 HB3 0.02 0.00 0.05 -0.04 1.79 1.83 2yupA1 LYS 47 HG2 -0.23 -0.02 -0.54 -0.04 1.46 0.63 2yupA1 LYS 47 HG3 -0.68 0.07 -0.09 -0.04 1.46 0.73 2yupA1 LYS 47 HD2 0.20 0.02 -0.10 -0.04 1.69 1.77 2yupA1 LYS 47 HD3 0.00 -0.00 -0.14 -0.04 1.68 1.50 2yupA1 LYS 47 HE2 -0.16 -0.15 -0.43 -0.04 2.99 2.20 2yupA1 LYS 47 HE3 -0.22 0.09 -0.43 -0.04 2.99 2.38 2yupA1 VAL 48 H -0.14 -0.05 0.34 -0.55 8.24 7.84 2yupA1 VAL 48 HA -0.08 0.11 0.49 -0.75 4.13 3.90 2yupA1 VAL 48 HB -0.07 0.08 0.10 -0.04 2.12 2.19 2yupA1 VAL 48 HG13 -0.11 -0.01 0.00 -0.04 0.97 0.81 2yupA1 VAL 48 HG23 -0.08 0.00 0.00 -0.04 0.95 0.83 2yupA1 ASN 49 H -0.27 0.55 0.20 -0.55 8.53 8.46 2yupA1 ASN 49 HA -0.12 0.16 0.38 -0.75 4.76 4.42 2yupA1 ASN 49 HB2 -0.03 -0.14 0.14 -0.04 2.88 2.81 2yupA1 ASN 49 HB3 -0.05 0.25 0.13 -0.04 2.79 3.08 2yupA1 ASN 49 HD21 0.00 0.09 -0.03 -0.04 7.03 7.05 2yupA1 ASN 49 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.67 2yupA1 GLU 50 H -0.07 0.20 0.11 -0.55 8.60 8.30 2yupA1 GLU 50 HA -0.10 0.12 0.32 -0.75 4.29 3.88 2yupA1 GLU 50 HB2 0.03 0.05 0.11 -0.04 2.09 2.24 2yupA1 GLU 50 HB3 -0.00 0.03 0.11 -0.04 1.99 2.08 2yupA1 GLU 50 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.35 2yupA1 GLU 50 HG3 0.01 -0.01 -0.17 -0.04 2.34 2.13 2yupA1 ASN 51 H -0.04 -0.10 -0.76 -0.55 8.53 7.07 2yupA1 ASN 51 HA -0.01 0.17 0.82 -0.75 4.76 4.98 2yupA1 ASN 51 HB2 0.23 -0.06 0.09 -0.04 2.88 3.10 2yupA1 ASN 51 HB3 0.05 0.01 -0.01 -0.04 2.79 2.80 2yupA1 ASN 51 HD21 0.04 0.04 -0.02 -0.04 7.03 7.05 2yupA1 ASN 51 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2yupA1 TRP 52 H 0.28 0.02 0.04 -0.55 7.97 7.76 2yupA1 TRP 52 HA -0.10 0.32 0.81 -0.75 4.62 4.90 2yupA1 TRP 52 HB2 -0.16 -0.04 0.06 -0.04 3.23 3.06 2yupA1 TRP 52 HB3 -0.18 -0.00 -0.04 -0.04 3.23 2.97 2yupA1 TRP 52 HD1 -0.07 -0.09 -0.01 -0.04 7.22 7.01 2yupA1 TRP 52 HE1 -0.02 0.03 -0.06 -0.04 10.20 10.11 2yupA1 TRP 52 HE3 -0.12 -0.02 -0.27 -0.04 7.59 7.15 2yupA1 TRP 52 HZ2 0.00 0.02 -0.05 -0.04 7.44 7.37 2yupA1 TRP 52 HZ3 -0.05 0.05 -0.16 -0.04 7.13 6.94 2yupA1 TRP 52 HH2 0.02 0.02 -0.06 -0.04 7.19 7.12 2yupA1 TYR 53 H -0.17 0.78 0.34 -0.55 8.29 8.69 2yupA1 TYR 53 HA -0.15 -0.01 1.03 -0.75 4.56 4.67 2yupA1 TYR 53 HB2 -0.18 0.05 -0.02 -0.04 3.06 2.87 2yupA1 TYR 53 HB3 -0.16 0.05 -0.15 -0.04 2.98 2.67 2yupA1 TYR 53 HD2 -0.02 -0.02 -0.12 -0.04 7.15 6.96 2yupA1 TYR 53 HE2 0.00 0.03 -0.09 -0.04 6.85 6.75 2yupA1 GLU 54 H -0.09 0.01 0.15 -0.55 8.60 8.13 2yupA1 GLU 54 HA -0.25 0.35 0.90 -0.75 4.29 4.54 2yupA1 GLU 54 HB2 -0.07 -0.04 0.04 -0.04 2.09 1.97 2yupA1 GLU 54 HB3 -0.02 0.06 0.02 -0.04 1.99 2.01 2yupA1 GLU 54 HG2 0.03 -0.04 -0.10 -0.04 2.34 2.19 2yupA1 GLU 54 HG3 0.00 0.09 -0.01 -0.04 2.34 2.39 2yupA1 GLY 55 H 0.11 0.63 0.32 -0.55 8.43 8.94 2yupA1 GLY 55 HA2 0.13 0.02 0.54 -0.51 4.01 4.19 2yupA1 GLY 55 HA3 0.27 0.01 0.17 -0.51 4.01 3.95 2yupA1 ARG 56 H 0.11 0.23 0.18 -0.55 8.46 8.43 2yupA1 ARG 56 HA 0.11 0.15 0.70 -0.75 4.34 4.54 2yupA1 ARG 56 HB2 0.04 0.10 0.11 -0.04 1.90 2.11 2yupA1 ARG 56 HB3 0.05 0.07 -0.14 -0.04 1.80 1.74 2yupA1 ARG 56 HG2 0.01 0.07 0.05 -0.04 1.67 1.75 2yupA1 ARG 56 HG3 0.01 -0.13 -0.15 -0.04 1.67 1.35 2yupA1 ARG 56 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 2yupA1 ARG 56 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2yupA1 ILE 57 H 0.06 0.62 0.03 -0.55 8.25 8.41 2yupA1 ILE 57 HA 0.04 0.21 0.91 -0.75 4.18 4.58 2yupA1 ILE 57 HB 0.06 -0.09 0.15 -0.04 1.89 1.97 2yupA1 ILE 57 HG12 0.10 -0.07 -0.31 -0.04 1.49 1.17 2yupA1 ILE 57 HG13 0.11 0.18 -0.03 -0.04 1.21 1.43 2yupA1 ILE 57 HG23 0.05 0.02 -0.02 -0.04 0.93 0.94 2yupA1 ILE 57 HD13 0.06 -0.00 -0.18 -0.04 0.88 0.72 2yupA1 THR 58 H 0.01 0.23 -0.09 -0.55 8.28 7.89 2yupA1 THR 58 HA 0.01 -0.02 0.35 -0.75 4.39 3.97 2yupA1 THR 58 HB -0.01 0.02 0.12 -0.04 4.32 4.40 2yupA1 THR 58 HG23 0.00 0.01 0.08 -0.04 1.22 1.27 2yupA1 GLY 59 H 0.01 0.12 0.12 -0.55 8.43 8.13 2yupA1 GLY 59 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 2yupA1 GLY 59 HA3 0.01 0.23 0.90 -0.51 4.01 4.64 2yupA1 THR 60 H 0.02 0.47 -0.13 -0.55 8.28 8.10 2yupA1 THR 60 HA 0.02 0.21 0.91 -0.75 4.39 4.77 2yupA1 THR 60 HB 0.03 -0.02 0.06 -0.04 4.32 4.35 2yupA1 THR 60 HG23 0.03 0.00 -0.06 -0.04 1.22 1.14 2yupA1 GLY 61 H 0.03 0.33 0.11 -0.55 8.43 8.35 2yupA1 GLY 61 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 2yupA1 GLY 61 HA3 0.02 0.24 0.88 -0.51 4.01 4.64 2yupA1 ARG 62 H 0.04 0.06 -0.13 -0.55 8.46 7.89 2yupA1 ARG 62 HA 0.05 0.07 0.33 -0.75 4.34 4.04 2yupA1 ARG 62 HB2 0.07 -0.05 0.04 -0.04 1.90 1.93 2yupA1 ARG 62 HB3 0.08 0.03 0.06 -0.04 1.80 1.94 2yupA1 ARG 62 HG2 0.05 0.07 0.06 -0.04 1.67 1.80 2yupA1 ARG 62 HG3 0.04 -0.06 0.04 -0.04 1.67 1.66 2yupA1 ARG 62 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 2yupA1 ARG 62 HD3 0.06 0.04 0.02 -0.04 3.22 3.31 2yupA1 GLN 63 H 0.08 0.25 0.17 -0.55 8.47 8.42 2yupA1 GLN 63 HA 0.12 -0.01 0.57 -0.75 4.36 4.28 2yupA1 GLN 63 HB2 0.06 0.09 0.18 -0.04 2.15 2.44 2yupA1 GLN 63 HB3 0.05 -0.04 -0.03 -0.04 2.02 1.97 2yupA1 GLN 63 HG2 0.05 -0.08 -0.23 -0.04 2.40 2.10 2yupA1 GLN 63 HG3 0.07 0.22 0.18 -0.04 2.39 2.82 2yupA1 GLN 63 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.92 2yupA1 GLN 63 HE22 0.04 -0.03 -0.03 -0.04 7.69 7.63 2yupA1 GLY 64 H 0.16 0.34 0.19 -0.55 8.43 8.57 2yupA1 GLY 64 HA2 0.06 -0.03 0.32 -0.51 4.01 3.86 2yupA1 GLY 64 HA3 0.11 0.28 0.49 -0.51 4.01 4.39 2yupA1 ILE 65 H 0.09 0.62 0.37 -0.55 8.25 8.78 2yupA1 ILE 65 HA -0.27 0.26 0.92 -0.75 4.18 4.34 2yupA1 ILE 65 HB 0.14 -0.12 -0.02 -0.04 1.89 1.85 2yupA1 ILE 65 HG12 -0.01 -0.05 0.11 -0.04 1.49 1.49 2yupA1 ILE 65 HG13 0.20 0.09 -0.14 -0.04 1.21 1.32 2yupA1 ILE 65 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.67 2yupA1 ILE 65 HD13 -0.35 -0.03 -0.09 -0.04 0.88 0.38 2yupA1 PHE 66 H -0.35 0.19 0.22 -0.55 8.34 7.85 2yupA1 PHE 66 HA -0.23 0.09 0.53 -0.75 4.62 4.26 2yupA1 PHE 66 HB2 -0.08 0.04 -0.01 -0.04 3.15 3.06 2yupA1 PHE 66 HB3 -0.07 0.19 0.01 -0.04 3.06 3.16 2yupA1 PHE 66 HD2 0.04 0.05 -0.46 -0.04 7.28 6.87 2yupA1 PHE 66 HE2 -0.03 -0.07 -0.27 -0.04 7.38 6.96 2yupA1 PHE 66 HZ -0.04 -0.05 -0.46 -0.04 7.32 6.73 2yupA1 PRO 67 HA -0.75 0.06 0.46 -0.51 4.44 3.71 2yupA1 PRO 67 HB2 -0.15 -0.04 -0.03 -0.04 2.28 2.01 2yupA1 PRO 67 HB3 -0.79 0.04 0.08 -0.04 2.02 1.31 2yupA1 PRO 67 HG2 -0.99 0.02 0.10 -0.04 2.03 1.11 2yupA1 PRO 67 HG3 -1.07 0.08 0.07 -0.04 2.03 1.06 2yupA1 PRO 67 HD2 -0.81 0.17 0.21 -0.04 3.68 3.21 2yupA1 PRO 67 HD3 -0.83 0.13 0.15 -0.04 3.65 3.06 2yupA1 ALA 68 H -0.10 0.54 0.36 -0.55 8.40 8.64 2yupA1 ALA 68 HA 0.20 0.02 0.42 -0.75 4.34 4.23 2yupA1 ALA 68 HB3 0.24 0.04 0.14 -0.04 1.41 1.79 2yupA1 SER 69 H 0.05 0.08 0.04 -0.55 8.46 8.08 2yupA1 SER 69 HA 0.04 0.09 0.32 -0.75 4.49 4.17 2yupA1 SER 69 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 2yupA1 SER 69 HB3 0.09 -0.04 -0.04 -0.04 3.93 3.91 2yupA1 TYR 70 H 0.35 -0.02 -1.17 -0.55 8.29 6.90 2yupA1 TYR 70 HA 0.08 0.05 0.57 -0.75 4.56 4.51 2yupA1 TYR 70 HB2 0.17 0.29 0.10 -0.04 3.06 3.58 2yupA1 TYR 70 HB3 0.36 -0.00 -0.01 -0.04 2.98 3.29 2yupA1 TYR 70 HD2 0.15 -0.04 -0.17 -0.04 7.15 7.05 2yupA1 TYR 70 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 2yupA1 VAL 71 H 0.19 0.29 0.15 -0.55 8.24 8.32 2yupA1 VAL 71 HA -0.01 -0.16 0.89 -0.75 4.13 4.10 2yupA1 VAL 71 HB -0.24 -0.08 -0.13 -0.04 2.12 1.62 2yupA1 VAL 71 HG13 -0.63 -0.01 -0.16 -0.04 0.97 0.13 2yupA1 VAL 71 HG23 0.05 0.03 -0.17 -0.04 0.95 0.81 2yupA1 GLN 72 H -0.12 0.42 0.19 -0.55 8.47 8.41 2yupA1 GLN 72 HA -0.04 0.20 0.96 -0.75 4.36 4.72 2yupA1 GLN 72 HB2 -0.03 0.04 0.00 -0.04 2.15 2.12 2yupA1 GLN 72 HB3 -0.09 0.00 0.23 -0.04 2.02 2.12 2yupA1 GLN 72 HG2 -0.05 -0.02 -0.08 -0.04 2.40 2.20 2yupA1 GLN 72 HG3 -0.07 -0.02 -0.49 -0.04 2.39 1.77 2yupA1 GLN 72 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.81 2yupA1 GLN 72 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 2yupA1 VAL 73 H -0.08 0.22 0.12 -0.55 8.24 7.95 2yupA1 VAL 73 HA -0.20 0.11 0.78 -0.75 4.13 4.07 2yupA1 VAL 73 HB -0.07 0.02 0.11 -0.04 2.12 2.14 2yupA1 VAL 73 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.63 2yupA1 VAL 73 HG23 -0.47 0.01 -0.12 -0.04 0.95 0.32 2yupA1 SER 74 H -0.09 0.43 0.36 -0.55 8.46 8.61 2yupA1 SER 74 HA -0.03 0.19 0.95 -0.75 4.49 4.85 2yupA1 SER 74 HB2 -0.04 0.05 0.01 -0.04 3.95 3.93 2yupA1 SER 74 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.85 2yupA1 ARG 75 H -0.04 0.41 0.29 -0.55 8.46 8.57 2yupA1 ARG 75 HA 0.01 0.17 0.95 -0.75 4.34 4.72 2yupA1 ARG 75 HB2 0.02 0.01 -0.05 -0.04 1.90 1.84 2yupA1 ARG 75 HB3 0.02 -0.12 0.24 -0.04 1.80 1.89 2yupA1 ARG 75 HG2 0.03 0.12 -0.11 -0.04 1.67 1.66 2yupA1 ARG 75 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 2yupA1 ARG 75 HD2 0.03 0.13 0.04 -0.04 3.22 3.39 2yupA1 ARG 75 HD3 0.04 -0.14 0.00 -0.04 3.22 3.08 2yupA1 GLU 76 H 0.02 0.14 0.05 -0.55 8.60 8.27 2yupA1 GLU 76 HA 0.07 -0.01 0.48 -0.75 4.29 4.07 2yupA1 GLU 76 HB2 0.05 0.03 0.10 -0.04 2.09 2.22 2yupA1 GLU 76 HB3 0.09 0.01 0.05 -0.04 1.99 2.10 2yupA1 GLU 76 HG2 0.14 -0.02 -0.02 -0.04 2.34 2.39 2yupA1 GLU 76 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.25 2yupA1 PRO 77 HA 0.02 0.37 0.34 -0.51 4.44 4.66 2yupA1 PRO 77 HB2 0.01 -0.03 0.05 -0.04 2.28 2.27 2yupA1 PRO 77 HB3 0.06 0.09 0.09 -0.04 2.02 2.22 2yupA1 PRO 77 HG2 0.07 0.00 -0.03 -0.04 2.03 2.03 2yupA1 PRO 77 HG3 0.12 -0.10 -0.00 -0.04 2.03 2.01 2yupA1 PRO 77 HD2 0.17 0.04 0.18 -0.04 3.68 4.02 2yupA1 PRO 77 HD3 0.12 0.12 0.22 -0.04 3.65 4.08 2yupA1 ARG 78 H -0.04 0.24 0.05 -0.55 8.46 8.16 2yupA1 ARG 78 HA -0.01 -0.01 0.66 -0.75 4.34 4.22 2yupA1 ARG 78 HB2 -0.01 0.20 -0.11 -0.04 1.90 1.93 2yupA1 ARG 78 HB3 -0.04 0.07 0.11 -0.04 1.80 1.90 2yupA1 ARG 78 HG2 -0.02 -0.21 0.05 -0.04 1.67 1.46 2yupA1 ARG 78 HG3 -0.02 0.06 0.03 -0.04 1.67 1.70 2yupA1 ARG 78 HD2 -0.05 0.07 0.01 -0.04 3.22 3.22 2yupA1 ARG 78 HD3 -0.04 -0.13 -0.38 -0.04 3.22 2.63 2yupA1 LEU 79 H -0.02 0.12 0.07 -0.55 8.37 8.00 2yupA1 LEU 79 HA -0.04 0.28 0.89 -0.75 4.35 4.72 2yupA1 LEU 79 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.57 2yupA1 LEU 79 HB3 -0.02 0.05 0.15 -0.04 1.64 1.78 2yupA1 LEU 79 HG -0.02 -0.03 -0.00 -0.04 1.64 1.55 2yupA1 LEU 79 HD13 -0.04 0.04 0.03 -0.04 0.93 0.92 2yupA1 LEU 79 HD23 -0.03 0.04 -0.23 -0.04 0.89 0.62 2yupA1 ARG 80 H -0.02 0.04 -0.16 -0.55 8.46 7.77 2yupA1 ARG 80 HA -0.02 0.04 0.28 -0.75 4.34 3.89 2yupA1 ARG 80 HB2 -0.02 0.18 -0.33 -0.04 1.90 1.69 2yupA1 ARG 80 HB3 -0.02 0.01 0.22 -0.04 1.80 1.97 2yupA1 ARG 80 HG2 -0.02 -0.03 -0.06 -0.04 1.67 1.52 2yupA1 ARG 80 HG3 -0.02 0.01 -0.08 -0.04 1.67 1.55 2yupA1 ARG 80 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2yupA1 ARG 80 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.15 2yupA1 LEU 81 H -0.01 -0.05 -0.02 -0.55 8.37 7.74 2yupA1 LEU 81 HA -0.01 0.18 0.48 -0.75 4.35 4.24 2yupA1 LEU 81 HB2 -0.01 -0.09 0.13 -0.04 1.64 1.63 2yupA1 LEU 81 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.59 2yupA1 LEU 81 HG -0.02 0.09 -0.09 -0.04 1.64 1.59 2yupA1 LEU 81 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.80 2yupA1 LEU 81 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2yupA1 CYS 82 H -0.01 0.05 0.08 -0.55 8.50 8.08 2yupA1 CYS 82 HA -0.01 0.27 0.78 -0.75 4.58 4.87 2yupA1 CYS 82 HB2 -0.01 0.01 -0.16 -0.04 2.97 2.77 2yupA1 CYS 82 HB3 -0.00 -0.03 -0.08 -0.04 2.97 2.82 2yupA1 ASP 83 H -0.00 0.19 0.01 -0.55 8.40 8.05 2yupA1 ASP 83 HA -0.00 0.17 0.91 -0.75 4.63 4.95 2yupA1 ASP 83 HB2 -0.00 0.06 0.03 -0.04 2.71 2.76 2yupA1 ASP 83 HB3 -0.01 0.03 -0.13 -0.04 2.70 2.55 2yupA1 ASP 84 H -0.00 0.14 -0.01 -0.55 8.40 7.98 2yupA1 ASP 84 HA -0.00 0.06 0.43 -0.75 4.63 4.37 2yupA1 ASP 84 HB2 0.00 -0.00 -0.01 -0.04 2.71 2.66 2yupA1 ASP 84 HB3 0.00 0.07 -0.04 -0.04 2.70 2.69 2yupA1 SER 85 H 0.00 0.12 0.09 -0.55 8.46 8.13 2yupA1 SER 85 HA -0.00 0.10 0.65 -0.75 4.49 4.48 2yupA1 SER 85 HB2 0.00 -0.01 0.17 -0.04 3.95 4.08 2yupA1 SER 85 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 2yupA1 GLY 86 H 0.00 0.19 0.13 -0.55 8.43 8.20 2yupA1 GLY 86 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 2yupA1 GLY 86 HA3 0.00 0.02 0.30 -0.51 4.01 3.81 2yupA1 PRO 87 HA 0.00 0.10 0.34 -0.51 4.44 4.38 2yupA1 PRO 87 HB2 0.00 0.04 -0.07 -0.04 2.28 2.22 2yupA1 PRO 87 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.93 2yupA1 PRO 87 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2yupA1 PRO 87 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 2yupA1 PRO 87 HD2 0.00 0.12 0.13 -0.04 3.68 3.89 2yupA1 PRO 87 HD3 0.00 0.19 -0.24 -0.04 3.65 3.56 2yupA1 SER 88 H 0.00 0.23 -0.03 -0.55 8.46 8.11 2yupA1 SER 88 HA 0.00 0.15 0.63 -0.75 4.49 4.52 2yupA1 SER 88 HB2 0.01 -0.10 0.02 -0.04 3.95 3.84 2yupA1 SER 88 HB3 0.01 0.10 -0.21 -0.04 3.93 3.78 2yupA1 SER 89 H 0.00 0.13 0.09 -0.55 8.46 8.14 2yupA1 SER 89 HA 0.00 0.13 0.52 -0.75 4.49 4.38 2yupA1 SER 89 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 2yupA1 SER 89 HB3 0.00 0.09 -0.04 -0.04 3.93 3.94 2yupA1 GLY 90 H 0.00 -0.03 -0.08 -0.55 8.43 7.79 2yupA1 GLY 90 HA2 0.01 0.05 0.09 -0.51 4.01 3.65 2yupA1 GLY 90 HA3 0.00 0.29 0.67 -0.51 4.01 4.46