============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 39 1.040 -2.723 -1.231 -1.329 -99.200 -91.000 TRP6 39 1.020 -0.859 -1.119 0.115 -99.200 -91.000 HIS 61 0.900 -5.579 -6.361 2.803 -99.200 -91.000 TYR 76 0.840 2.607 4.223 -2.192 -99.200 -91.000 PHE 78 1.000 -6.205 -1.636 2.745 -99.200 -91.000 TYR 83 0.840 -15.157 -2.567 7.495 -99.200 -91.000 HIS 92 0.900 10.780 9.927 2.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuzA20 GLY 1 HA2 0.00 -0.02 0.10 -0.51 4.01 3.58 2yuzA20 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.66 2yuzA20 SER 2 H 0.00 0.14 0.05 -0.55 8.46 8.10 2yuzA20 SER 2 HA 0.00 0.04 0.42 -0.75 4.49 4.20 2yuzA20 SER 2 HB2 0.00 0.00 0.15 -0.04 3.95 4.06 2yuzA20 SER 2 HB3 0.00 -0.03 0.21 -0.04 3.93 4.07 2yuzA20 SER 3 H 0.00 0.32 0.44 -0.55 8.46 8.68 2yuzA20 SER 3 HA 0.01 0.08 0.67 -0.75 4.49 4.49 2yuzA20 SER 3 HB2 0.01 -0.05 0.14 -0.04 3.95 4.00 2yuzA20 SER 3 HB3 0.01 0.02 -0.20 -0.04 3.93 3.72 2yuzA20 GLY 4 H 0.01 0.12 0.16 -0.55 8.43 8.18 2yuzA20 GLY 4 HA2 0.01 0.22 0.96 -0.51 4.01 4.69 2yuzA20 GLY 4 HA3 0.01 0.03 0.32 -0.51 4.01 3.86 2yuzA20 SER 5 H 0.01 0.19 0.18 -0.55 8.46 8.30 2yuzA20 SER 5 HA 0.02 0.17 0.94 -0.75 4.49 4.87 2yuzA20 SER 5 HB2 0.01 -0.04 0.13 -0.04 3.95 4.01 2yuzA20 SER 5 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 2yuzA20 SER 6 H 0.03 0.08 0.15 -0.55 8.46 8.18 2yuzA20 SER 6 HA 0.09 0.02 0.38 -0.75 4.49 4.23 2yuzA20 SER 6 HB2 0.07 0.01 0.15 -0.04 3.95 4.14 2yuzA20 SER 6 HB3 0.06 0.02 0.02 -0.04 3.93 3.99 2yuzA20 GLY 7 H -0.05 0.03 0.08 -0.55 8.43 7.94 2yuzA20 GLY 7 HA2 -0.20 -0.09 0.38 -0.51 4.01 3.59 2yuzA20 GLY 7 HA3 -0.09 0.26 0.84 -0.51 4.01 4.51 2yuzA20 LEU 8 H -0.35 0.12 0.15 -0.55 8.37 7.74 2yuzA20 LEU 8 HA -0.19 0.21 0.79 -0.75 4.35 4.40 2yuzA20 LEU 8 HB2 -0.62 -0.02 0.02 -0.04 1.64 0.97 2yuzA20 LEU 8 HB3 -0.25 0.01 0.12 -0.04 1.64 1.48 2yuzA20 LEU 8 HG -0.09 -0.06 -0.21 -0.04 1.64 1.25 2yuzA20 LEU 8 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 2yuzA20 LEU 8 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 2yuzA20 LYS 9 H -0.08 0.12 0.09 -0.55 8.42 8.00 2yuzA20 LYS 9 HA -0.06 0.24 0.91 -0.75 4.32 4.65 2yuzA20 LYS 9 HB2 -0.05 0.06 -0.06 -0.04 1.87 1.79 2yuzA20 LYS 9 HB3 -0.04 -0.05 0.19 -0.04 1.79 1.86 2yuzA20 LYS 9 HG2 -0.03 0.00 -0.02 -0.04 1.46 1.37 2yuzA20 LYS 9 HG3 -0.03 0.07 -0.15 -0.04 1.46 1.31 2yuzA20 LYS 9 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 2yuzA20 LYS 9 HD3 -0.04 -0.00 -0.07 -0.04 1.68 1.53 2yuzA20 LYS 9 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2yuzA20 LYS 9 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2yuzA20 ILE 10 H -0.06 0.21 -0.12 -0.55 8.25 7.73 2yuzA20 ILE 10 HA -0.05 -0.03 0.36 -0.75 4.18 3.71 2yuzA20 ILE 10 HB -0.04 0.03 0.14 -0.04 1.89 1.98 2yuzA20 ILE 10 HG12 -0.04 0.05 -0.03 -0.04 1.49 1.43 2yuzA20 ILE 10 HG13 -0.05 -0.06 -0.02 -0.04 1.21 1.04 2yuzA20 ILE 10 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.72 2yuzA20 ILE 10 HD13 -0.05 -0.00 -0.01 -0.04 0.88 0.78 2yuzA20 LEU 11 H -0.04 0.02 0.23 -0.55 8.37 8.03 2yuzA20 LEU 11 HA -0.02 0.11 0.56 -0.75 4.35 4.25 2yuzA20 LEU 11 HB2 -0.02 -0.12 -0.03 -0.04 1.64 1.42 2yuzA20 LEU 11 HB3 -0.02 -0.00 0.00 -0.04 1.64 1.58 2yuzA20 LEU 11 HG -0.02 -0.09 -0.06 -0.04 1.64 1.43 2yuzA20 LEU 11 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.77 2yuzA20 LEU 11 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 2yuzA20 THR 12 H -0.04 0.24 -0.01 -0.55 8.28 7.93 2yuzA20 THR 12 HA -0.02 0.29 0.92 -0.75 4.39 4.82 2yuzA20 THR 12 HB -0.02 -0.25 0.26 -0.04 4.32 4.27 2yuzA20 THR 12 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 2yuzA20 PRO 13 HA -0.09 -0.01 0.44 -0.51 4.44 4.27 2yuzA20 PRO 13 HB2 -0.03 0.17 -0.03 -0.04 2.28 2.35 2yuzA20 PRO 13 HB3 -0.05 -0.04 0.06 -0.04 2.02 1.96 2yuzA20 PRO 13 HG2 -0.02 0.04 0.00 -0.04 2.03 2.01 2yuzA20 PRO 13 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 2yuzA20 PRO 13 HD2 -0.02 0.13 0.13 -0.04 3.68 3.87 2yuzA20 PRO 13 HD3 -0.03 0.18 -0.34 -0.04 3.65 3.41 2yuzA20 LEU 14 H -0.09 0.04 0.11 -0.55 8.37 7.89 2yuzA20 LEU 14 HA 0.00 0.11 0.38 -0.75 4.35 4.09 2yuzA20 LEU 14 HB2 0.01 0.10 0.02 -0.04 1.64 1.73 2yuzA20 LEU 14 HB3 0.07 -0.00 -0.06 -0.04 1.64 1.60 2yuzA20 LEU 14 HG -0.18 -0.08 0.03 -0.04 1.64 1.37 2yuzA20 LEU 14 HD13 -0.14 0.02 -0.13 -0.04 0.93 0.65 2yuzA20 LEU 14 HD23 0.17 0.00 -0.22 -0.04 0.89 0.81 2yuzA20 THR 15 H 0.01 0.11 0.26 -0.55 8.28 8.11 2yuzA20 THR 15 HA 0.01 0.10 0.75 -0.75 4.39 4.50 2yuzA20 THR 15 HB 0.01 0.02 0.06 -0.04 4.32 4.37 2yuzA20 THR 15 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 2yuzA20 ASP 16 H 0.02 0.09 0.21 -0.55 8.40 8.17 2yuzA20 ASP 16 HA 0.03 0.11 0.50 -0.75 4.63 4.52 2yuzA20 ASP 16 HB2 0.06 0.02 0.01 -0.04 2.71 2.76 2yuzA20 ASP 16 HB3 0.04 -0.03 0.19 -0.04 2.70 2.86 2yuzA20 GLN 17 H 0.02 0.31 0.37 -0.55 8.47 8.62 2yuzA20 GLN 17 HA 0.03 0.14 0.98 -0.75 4.36 4.76 2yuzA20 GLN 17 HB2 0.01 0.17 0.05 -0.04 2.15 2.34 2yuzA20 GLN 17 HB3 0.00 -0.09 0.08 -0.04 2.02 1.97 2yuzA20 GLN 17 HG2 -0.00 0.11 0.09 -0.04 2.40 2.56 2yuzA20 GLN 17 HG3 0.01 -0.06 -0.00 -0.04 2.39 2.29 2yuzA20 GLN 17 HE21 0.01 0.04 -0.02 -0.04 6.97 6.97 2yuzA20 GLN 17 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 2yuzA20 THR 18 H 0.03 0.23 0.17 -0.55 8.28 8.17 2yuzA20 THR 18 HA 0.06 0.15 1.09 -0.75 4.39 4.93 2yuzA20 THR 18 HB 0.05 -0.01 0.10 -0.04 4.32 4.42 2yuzA20 THR 18 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 2yuzA20 VAL 19 H 0.04 0.40 0.26 -0.55 8.24 8.39 2yuzA20 VAL 19 HA 0.02 0.19 0.91 -0.75 4.13 4.48 2yuzA20 VAL 19 HB 0.01 -0.01 -0.15 -0.04 2.12 1.93 2yuzA20 VAL 19 HG13 0.00 0.05 0.02 -0.04 0.97 1.00 2yuzA20 VAL 19 HG23 -0.00 0.01 -0.23 -0.04 0.95 0.68 2yuzA20 ASN 20 H 0.01 0.15 0.15 -0.55 8.53 8.30 2yuzA20 ASN 20 HA 0.02 -0.04 0.68 -0.75 4.76 4.66 2yuzA20 ASN 20 HB2 0.01 0.00 0.03 -0.04 2.88 2.88 2yuzA20 ASN 20 HB3 0.01 0.07 0.10 -0.04 2.79 2.93 2yuzA20 ASN 20 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2yuzA20 ASN 20 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 2yuzA20 LEU 21 H 0.02 0.23 0.27 -0.55 8.37 8.34 2yuzA20 LEU 21 HA 0.02 0.03 0.40 -0.75 4.35 4.03 2yuzA20 LEU 21 HB2 0.02 0.16 0.15 -0.04 1.64 1.92 2yuzA20 LEU 21 HB3 0.01 -0.00 0.19 -0.04 1.64 1.79 2yuzA20 LEU 21 HG 0.02 0.11 0.05 -0.04 1.64 1.77 2yuzA20 LEU 21 HD13 0.02 -0.03 -0.00 -0.04 0.93 0.88 2yuzA20 LEU 21 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 2yuzA20 GLY 22 H 0.01 0.32 0.26 -0.55 8.43 8.47 2yuzA20 GLY 22 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 2yuzA20 GLY 22 HA3 0.00 0.19 0.88 -0.51 4.01 4.58 2yuzA20 LYS 23 H 0.00 0.31 -0.30 -0.55 8.42 7.87 2yuzA20 LYS 23 HA -0.00 0.10 0.44 -0.75 4.32 4.11 2yuzA20 LYS 23 HB2 -0.00 0.04 0.04 -0.04 1.87 1.91 2yuzA20 LYS 23 HB3 -0.00 -0.06 0.19 -0.04 1.79 1.87 2yuzA20 LYS 23 HG2 0.00 0.01 -0.07 -0.04 1.46 1.37 2yuzA20 LYS 23 HG3 0.00 -0.09 0.05 -0.04 1.46 1.38 2yuzA20 LYS 23 HD2 -0.00 0.00 0.05 -0.04 1.69 1.70 2yuzA20 LYS 23 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 2yuzA20 LYS 23 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 2yuzA20 LYS 23 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2yuzA20 GLU 24 H -0.01 0.08 0.18 -0.55 8.60 8.30 2yuzA20 GLU 24 HA -0.02 0.34 0.82 -0.75 4.29 4.67 2yuzA20 GLU 24 HB2 -0.02 0.01 0.15 -0.04 2.09 2.19 2yuzA20 GLU 24 HB3 -0.02 -0.11 0.17 -0.04 1.99 1.99 2yuzA20 GLU 24 HG2 -0.04 0.15 -0.07 -0.04 2.34 2.34 2yuzA20 GLU 24 HG3 -0.03 0.08 0.09 -0.04 2.34 2.44 2yuzA20 ILE 25 H -0.04 0.22 0.08 -0.55 8.25 7.96 2yuzA20 ILE 25 HA -0.04 0.12 0.55 -0.75 4.18 4.05 2yuzA20 ILE 25 HB -0.09 -0.14 0.05 -0.04 1.89 1.67 2yuzA20 ILE 25 HG12 -0.02 0.05 -0.14 -0.04 1.49 1.34 2yuzA20 ILE 25 HG13 -0.02 -0.02 -0.13 -0.04 1.21 0.99 2yuzA20 ILE 25 HG23 -0.13 0.03 -0.12 -0.04 0.93 0.67 2yuzA20 ILE 25 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2yuzA20 CYS 26 H -0.06 0.22 0.17 -0.55 8.50 8.28 2yuzA20 CYS 26 HA -0.09 0.14 0.66 -0.75 4.58 4.54 2yuzA20 CYS 26 HB2 -0.03 -0.03 -0.02 -0.04 2.97 2.85 2yuzA20 CYS 26 HB3 -0.04 0.08 -0.32 -0.04 2.97 2.66 2yuzA20 LEU 27 H -0.06 0.17 0.03 -0.55 8.37 7.97 2yuzA20 LEU 27 HA 0.03 0.13 0.78 -0.75 4.35 4.54 2yuzA20 LEU 27 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 2yuzA20 LEU 27 HB3 0.23 0.03 -0.03 -0.04 1.64 1.83 2yuzA20 LEU 27 HG -0.09 0.03 -0.51 -0.04 1.64 1.03 2yuzA20 LEU 27 HD13 -0.23 -0.03 -0.13 -0.04 0.93 0.50 2yuzA20 LEU 27 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2yuzA20 LYS 28 H 0.05 0.20 0.16 -0.55 8.42 8.28 2yuzA20 LYS 28 HA 0.11 0.40 1.11 -0.75 4.32 5.19 2yuzA20 LYS 28 HB2 0.03 -0.05 -0.08 -0.04 1.87 1.73 2yuzA20 LYS 28 HB3 0.02 -0.00 0.04 -0.04 1.79 1.81 2yuzA20 LYS 28 HG2 0.02 0.05 -0.23 -0.04 1.46 1.25 2yuzA20 LYS 28 HG3 0.03 -0.01 -0.14 -0.04 1.46 1.30 2yuzA20 LYS 28 HD2 0.01 0.00 -0.10 -0.04 1.69 1.56 2yuzA20 LYS 28 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.51 2yuzA20 LYS 28 HE2 0.01 -0.00 -0.11 -0.04 2.99 2.85 2yuzA20 LYS 28 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.86 2yuzA20 CYS 29 H 0.04 0.38 0.26 -0.55 8.50 8.64 2yuzA20 CYS 29 HA -0.04 0.27 0.78 -0.75 4.58 4.84 2yuzA20 CYS 29 HB2 -0.20 0.04 0.07 -0.04 2.97 2.84 2yuzA20 CYS 29 HB3 -0.12 -0.03 -0.11 -0.04 2.97 2.68 2yuzA20 GLU 30 H -0.05 0.60 0.34 -0.55 8.60 8.95 2yuzA20 GLU 30 HA -0.00 0.28 1.04 -0.75 4.29 4.85 2yuzA20 GLU 30 HB2 -0.01 0.00 0.04 -0.04 2.09 2.09 2yuzA20 GLU 30 HB3 -0.02 -0.12 0.12 -0.04 1.99 1.93 2yuzA20 GLU 30 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2yuzA20 GLU 30 HG3 -0.00 0.06 0.10 -0.04 2.34 2.46 2yuzA20 ILE 31 H 0.00 0.50 0.36 -0.55 8.25 8.57 2yuzA20 ILE 31 HA -0.04 -0.08 0.70 -0.75 4.18 4.01 2yuzA20 ILE 31 HB -0.02 -0.17 0.02 -0.04 1.89 1.69 2yuzA20 ILE 31 HG12 0.03 0.10 -0.09 -0.04 1.49 1.49 2yuzA20 ILE 31 HG13 0.06 0.07 0.12 -0.04 1.21 1.42 2yuzA20 ILE 31 HG23 -0.12 -0.00 -0.27 -0.04 0.93 0.50 2yuzA20 ILE 31 HD13 0.13 -0.03 -0.13 -0.04 0.88 0.81 2yuzA20 SER 32 H -0.03 0.03 0.01 -0.55 8.46 7.93 2yuzA20 SER 32 HA -0.00 0.22 0.84 -0.75 4.49 4.80 2yuzA20 SER 32 HB2 -0.03 0.14 0.17 -0.04 3.95 4.19 2yuzA20 SER 32 HB3 -0.04 -0.10 0.31 -0.04 3.93 4.06 2yuzA20 GLU 33 H 0.04 0.38 -0.39 -0.55 8.60 8.08 2yuzA20 GLU 33 HA 0.06 0.14 0.48 -0.75 4.29 4.22 2yuzA20 GLU 33 HB2 0.08 -0.10 -0.22 -0.04 2.09 1.81 2yuzA20 GLU 33 HB3 0.18 -0.06 -0.06 -0.04 1.99 2.01 2yuzA20 GLU 33 HG2 -0.03 0.18 -0.17 -0.04 2.34 2.28 2yuzA20 GLU 33 HG3 0.13 -0.12 -0.11 -0.04 2.34 2.20 2yuzA20 ASN 34 H 0.09 0.17 -0.02 -0.55 8.53 8.23 2yuzA20 ASN 34 HA 0.09 0.30 0.79 -0.75 4.76 5.19 2yuzA20 ASN 34 HB2 0.05 -0.00 0.11 -0.04 2.88 3.00 2yuzA20 ASN 34 HB3 0.04 0.03 0.08 -0.04 2.79 2.89 2yuzA20 ASN 34 HD21 0.02 0.00 -0.07 -0.04 7.03 6.94 2yuzA20 ASN 34 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.61 2yuzA20 ILE 35 H 0.18 0.16 -0.24 -0.55 8.25 7.80 2yuzA20 ILE 35 HA 0.08 0.27 0.91 -0.75 4.18 4.69 2yuzA20 ILE 35 HB 0.04 0.09 -0.01 -0.04 1.89 1.97 2yuzA20 ILE 35 HG12 0.27 -0.07 -0.11 -0.04 1.49 1.54 2yuzA20 ILE 35 HG13 0.20 0.04 -0.19 -0.04 1.21 1.23 2yuzA20 ILE 35 HG23 0.08 0.00 -0.23 -0.04 0.93 0.74 2yuzA20 ILE 35 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 2yuzA20 PRO 36 HA 0.24 0.08 0.43 -0.51 4.44 4.68 2yuzA20 PRO 36 HB2 0.08 0.06 -0.02 -0.04 2.28 2.36 2yuzA20 PRO 36 HB3 0.09 0.05 0.08 -0.04 2.02 2.20 2yuzA20 PRO 36 HG2 0.03 0.00 0.13 -0.04 2.03 2.15 2yuzA20 PRO 36 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 2yuzA20 PRO 36 HD2 0.04 0.05 0.20 -0.04 3.68 3.92 2yuzA20 PRO 36 HD3 0.06 0.20 0.17 -0.04 3.65 4.04 2yuzA20 GLY 37 H 0.42 0.21 0.18 -0.55 8.43 8.69 2yuzA20 GLY 37 HA2 -0.16 0.10 1.00 -0.51 4.01 4.43 2yuzA20 GLY 37 HA3 -0.22 0.01 0.15 -0.51 4.01 3.45 2yuzA20 LYS 38 H -0.43 0.66 0.27 -0.55 8.42 8.37 2yuzA20 LYS 38 HA 0.25 0.15 0.96 -0.75 4.32 4.94 2yuzA20 LYS 38 HB2 0.00 -0.03 -0.05 -0.04 1.87 1.75 2yuzA20 LYS 38 HB3 -0.04 0.04 0.02 -0.04 1.79 1.77 2yuzA20 LYS 38 HG2 0.12 0.17 0.11 -0.04 1.46 1.81 2yuzA20 LYS 38 HG3 0.16 -0.04 0.14 -0.04 1.46 1.68 2yuzA20 LYS 38 HD2 0.06 -0.01 0.03 -0.04 1.69 1.73 2yuzA20 LYS 38 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2yuzA20 LYS 38 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2yuzA20 LYS 38 HE3 0.04 0.03 0.00 -0.04 2.99 3.03 2yuzA20 TRP 39 H 0.56 0.12 0.18 -0.55 7.97 8.28 2yuzA20 TRP 39 HA 0.08 0.20 0.94 -0.75 4.62 5.08 2yuzA20 TRP 39 HB2 0.13 -0.04 0.01 -0.04 3.23 3.29 2yuzA20 TRP 39 HB3 0.20 0.00 0.02 -0.04 3.23 3.41 2yuzA20 TRP 39 HD1 0.17 -0.06 -0.04 -0.04 7.22 7.25 2yuzA20 TRP 39 HE1 0.26 0.06 -0.20 -0.04 10.20 10.28 2yuzA20 TRP 39 HE3 0.16 -0.03 -0.16 -0.04 7.59 7.52 2yuzA20 TRP 39 HZ2 0.03 0.04 -0.40 -0.04 7.44 7.06 2yuzA20 TRP 39 HZ3 -0.07 -0.01 -0.15 -0.04 7.13 6.87 2yuzA20 TRP 39 HH2 -0.05 0.08 -0.17 -0.04 7.19 7.01 2yuzA20 THR 40 H 0.29 0.55 0.40 -0.55 8.28 8.96 2yuzA20 THR 40 HA 0.11 0.06 1.05 -0.75 4.39 4.85 2yuzA20 THR 40 HB 0.03 -0.10 -0.07 -0.04 4.32 4.14 2yuzA20 THR 40 HG23 0.01 0.02 -0.45 -0.04 1.22 0.76 2yuzA20 LYS 41 H 0.03 0.59 0.29 -0.55 8.42 8.78 2yuzA20 LYS 41 HA -0.16 0.28 1.09 -0.75 4.32 4.77 2yuzA20 LYS 41 HB2 -0.14 -0.03 -0.01 -0.04 1.87 1.65 2yuzA20 LYS 41 HB3 -0.04 -0.00 0.03 -0.04 1.79 1.74 2yuzA20 LYS 41 HG2 -0.10 0.01 -0.07 -0.04 1.46 1.26 2yuzA20 LYS 41 HG3 -0.10 0.05 -0.33 -0.04 1.46 1.04 2yuzA20 LYS 41 HD2 -0.31 -0.15 0.14 -0.04 1.69 1.33 2yuzA20 LYS 41 HD3 -0.63 -0.02 0.01 -0.04 1.68 1.00 2yuzA20 LYS 41 HE2 -0.16 0.04 0.06 -0.04 2.99 2.88 2yuzA20 LYS 41 HE3 -0.11 0.01 -0.05 -0.04 2.99 2.80 2yuzA20 ASN 42 H -0.13 0.33 0.24 -0.55 8.53 8.42 2yuzA20 ASN 42 HA -0.05 0.02 0.33 -0.75 4.76 4.31 2yuzA20 ASN 42 HB2 -0.04 0.08 -0.13 -0.04 2.88 2.75 2yuzA20 ASN 42 HB3 -0.03 0.01 0.15 -0.04 2.79 2.88 2yuzA20 ASN 42 HD21 -0.06 0.01 0.11 -0.04 7.03 7.05 2yuzA20 ASN 42 HD22 -0.08 0.04 0.03 -0.04 7.74 7.69 2yuzA20 GLY 43 H -0.02 0.03 -0.58 -0.55 8.43 7.31 2yuzA20 GLY 43 HA2 -0.01 -0.03 0.15 -0.51 4.01 3.61 2yuzA20 GLY 43 HA3 -0.01 0.04 0.39 -0.51 4.01 3.92 2yuzA20 LEU 44 H -0.00 0.06 -0.11 -0.55 8.37 7.77 2yuzA20 LEU 44 HA -0.00 0.12 0.57 -0.75 4.35 4.28 2yuzA20 LEU 44 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 2yuzA20 LEU 44 HB3 -0.01 0.13 -0.41 -0.04 1.64 1.32 2yuzA20 LEU 44 HG -0.00 -0.10 -0.10 -0.04 1.64 1.39 2yuzA20 LEU 44 HD13 0.01 -0.03 -0.41 -0.04 0.93 0.46 2yuzA20 LEU 44 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 2yuzA20 PRO 45 HA 0.04 0.13 0.54 -0.51 4.44 4.63 2yuzA20 PRO 45 HB2 0.02 0.05 0.02 -0.04 2.28 2.33 2yuzA20 PRO 45 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2yuzA20 PRO 45 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 2yuzA20 PRO 45 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2yuzA20 PRO 45 HD2 0.00 0.12 0.19 -0.04 3.68 3.96 2yuzA20 PRO 45 HD3 0.00 0.14 0.14 -0.04 3.65 3.89 2yuzA20 VAL 46 H 0.09 0.35 0.37 -0.55 8.24 8.49 2yuzA20 VAL 46 HA 0.04 0.00 0.36 -0.75 4.13 3.79 2yuzA20 VAL 46 HB 0.14 0.02 0.02 -0.04 2.12 2.25 2yuzA20 VAL 46 HG13 0.06 -0.01 -0.26 -0.04 0.97 0.72 2yuzA20 VAL 46 HG23 0.15 -0.03 -0.13 -0.04 0.95 0.91 2yuzA20 GLN 47 H 0.03 0.12 0.12 -0.55 8.47 8.18 2yuzA20 GLN 47 HA 0.02 0.13 0.71 -0.75 4.36 4.47 2yuzA20 GLN 47 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 2yuzA20 GLN 47 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2yuzA20 GLN 47 HG2 0.01 -0.08 0.16 -0.04 2.40 2.45 2yuzA20 GLN 47 HG3 0.01 -0.02 0.08 -0.04 2.39 2.42 2yuzA20 GLN 47 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 2yuzA20 GLN 47 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 2yuzA20 GLU 48 H 0.03 0.27 0.05 -0.55 8.60 8.40 2yuzA20 GLU 48 HA -0.01 -0.04 0.27 -0.75 4.29 3.75 2yuzA20 GLU 48 HB2 0.02 -0.03 0.07 -0.04 2.09 2.10 2yuzA20 GLU 48 HB3 -0.00 0.11 0.06 -0.04 1.99 2.11 2yuzA20 GLU 48 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2yuzA20 GLU 48 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.19 2yuzA20 SER 49 H -0.02 0.45 0.29 -0.55 8.46 8.63 2yuzA20 SER 49 HA -0.00 0.14 0.54 -0.75 4.49 4.41 2yuzA20 SER 49 HB2 -0.00 0.32 -0.17 -0.04 3.95 4.06 2yuzA20 SER 49 HB3 -0.01 -0.22 0.02 -0.04 3.93 3.68 2yuzA20 ASP 50 H -0.01 0.17 0.12 -0.55 8.40 8.14 2yuzA20 ASP 50 HA -0.01 0.08 0.29 -0.75 4.63 4.24 2yuzA20 ASP 50 HB2 -0.01 0.04 0.12 -0.04 2.71 2.82 2yuzA20 ASP 50 HB3 -0.01 -0.06 0.13 -0.04 2.70 2.72 2yuzA20 ARG 51 H -0.01 -0.04 -0.42 -0.55 8.46 7.43 2yuzA20 ARG 51 HA -0.02 0.12 0.52 -0.75 4.34 4.21 2yuzA20 ARG 51 HB2 -0.01 -0.06 0.10 -0.04 1.90 1.89 2yuzA20 ARG 51 HB3 -0.02 -0.09 0.06 -0.04 1.80 1.71 2yuzA20 ARG 51 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 2yuzA20 ARG 51 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 2yuzA20 ARG 51 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 2yuzA20 ARG 51 HD3 -0.01 0.00 0.01 -0.04 3.22 3.19 2yuzA20 LEU 52 H -0.02 -0.04 -0.04 -0.55 8.37 7.72 2yuzA20 LEU 52 HA -0.07 -0.00 0.51 -0.75 4.35 4.04 2yuzA20 LEU 52 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 2yuzA20 LEU 52 HB3 -0.03 -0.19 0.20 -0.04 1.64 1.57 2yuzA20 LEU 52 HG -0.08 -0.01 -0.10 -0.04 1.64 1.41 2yuzA20 LEU 52 HD13 0.01 -0.00 -0.17 -0.04 0.93 0.73 2yuzA20 LEU 52 HD23 -0.15 0.02 -0.37 -0.04 0.89 0.35 2yuzA20 LYS 53 H -0.09 0.36 0.36 -0.55 8.42 8.49 2yuzA20 LYS 53 HA -0.05 0.12 0.88 -0.75 4.32 4.52 2yuzA20 LYS 53 HB2 -0.05 0.15 0.02 -0.04 1.87 1.96 2yuzA20 LYS 53 HB3 -0.06 -0.01 0.13 -0.04 1.79 1.81 2yuzA20 LYS 53 HG2 -0.03 -0.07 -0.14 -0.04 1.46 1.17 2yuzA20 LYS 53 HG3 -0.03 -0.00 0.00 -0.04 1.46 1.39 2yuzA20 LYS 53 HD2 -0.02 0.09 -0.01 -0.04 1.69 1.70 2yuzA20 LYS 53 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 2yuzA20 LYS 53 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 2yuzA20 LYS 53 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 2yuzA20 VAL 54 H -0.04 0.20 0.08 -0.55 8.24 7.92 2yuzA20 VAL 54 HA -0.16 0.18 1.07 -0.75 4.13 4.47 2yuzA20 VAL 54 HB 0.03 -0.01 0.19 -0.04 2.12 2.29 2yuzA20 VAL 54 HG13 0.14 0.02 -0.08 -0.04 0.97 1.01 2yuzA20 VAL 54 HG23 -0.20 -0.00 -0.19 -0.04 0.95 0.52 2yuzA20 VAL 55 H -0.03 0.21 0.14 -0.55 8.24 8.01 2yuzA20 VAL 55 HA 0.02 0.09 0.76 -0.75 4.13 4.24 2yuzA20 VAL 55 HB -0.00 -0.02 0.05 -0.04 2.12 2.10 2yuzA20 VAL 55 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 2yuzA20 VAL 55 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 2yuzA20 GLN 56 H 0.01 0.19 0.22 -0.55 8.47 8.35 2yuzA20 GLN 56 HA -0.05 0.09 1.10 -0.75 4.36 4.74 2yuzA20 GLN 56 HB2 0.05 0.04 -0.06 -0.04 2.15 2.13 2yuzA20 GLN 56 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 2yuzA20 GLN 56 HG2 -0.21 0.00 -0.35 -0.04 2.40 1.80 2yuzA20 GLN 56 HG3 -0.81 0.05 -0.08 -0.04 2.39 1.50 2yuzA20 GLN 56 HE21 -0.23 0.17 -0.21 -0.04 6.97 6.65 2yuzA20 GLN 56 HE22 0.10 -0.10 -0.48 -0.04 7.69 7.16 2yuzA20 LYS 57 H -0.12 0.70 0.26 -0.55 8.42 8.71 2yuzA20 LYS 57 HA -0.04 0.11 0.97 -0.75 4.32 4.60 2yuzA20 LYS 57 HB2 -0.03 -0.00 0.05 -0.04 1.87 1.85 2yuzA20 LYS 57 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.68 2yuzA20 LYS 57 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 2yuzA20 LYS 57 HG3 -0.02 -0.01 -0.35 -0.04 1.46 1.05 2yuzA20 LYS 57 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 2yuzA20 LYS 57 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2yuzA20 LYS 57 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 2yuzA20 LYS 57 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 2yuzA20 GLY 58 H -0.04 0.15 0.10 -0.55 8.43 8.09 2yuzA20 GLY 58 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 2yuzA20 GLY 58 HA3 -0.02 -0.02 0.44 -0.51 4.01 3.90 2yuzA20 ARG 59 H -0.01 0.10 0.24 -0.55 8.46 8.24 2yuzA20 ARG 59 HA 0.05 0.26 0.68 -0.75 4.34 4.58 2yuzA20 ARG 59 HB2 0.01 -0.06 0.19 -0.04 1.90 2.00 2yuzA20 ARG 59 HB3 0.03 0.13 0.35 -0.04 1.80 2.27 2yuzA20 ARG 59 HG2 0.04 0.02 -0.13 -0.04 1.67 1.56 2yuzA20 ARG 59 HG3 0.02 -0.11 -0.08 -0.04 1.67 1.46 2yuzA20 ARG 59 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 2yuzA20 ARG 59 HD3 0.01 0.04 0.06 -0.04 3.22 3.30 2yuzA20 ILE 60 H -0.04 0.47 -0.27 -0.55 8.25 7.86 2yuzA20 ILE 60 HA 0.04 0.28 1.11 -0.75 4.18 4.87 2yuzA20 ILE 60 HB -0.02 0.09 0.12 -0.04 1.89 2.04 2yuzA20 ILE 60 HG12 -0.00 -0.01 -0.06 -0.04 1.49 1.37 2yuzA20 ILE 60 HG13 0.00 -0.00 -0.11 -0.04 1.21 1.06 2yuzA20 ILE 60 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 2yuzA20 ILE 60 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.80 2yuzA20 HIS 61 H 0.10 0.69 0.34 -0.55 8.41 9.00 2yuzA20 HIS 61 HA 0.08 0.09 1.08 -0.75 4.63 5.12 2yuzA20 HIS 61 HB2 -0.29 -0.02 0.10 -0.04 3.26 3.01 2yuzA20 HIS 61 HB3 0.16 0.05 -0.06 -0.04 3.20 3.30 2yuzA20 HIS 61 HD2 -0.13 0.08 -0.34 -0.04 6.97 6.54 2yuzA20 HIS 61 HE1 0.22 -0.06 0.05 -0.04 7.75 7.91 2yuzA20 LYS 62 H 0.13 0.49 0.35 -0.55 8.42 8.83 2yuzA20 LYS 62 HA 0.15 0.35 1.14 -0.75 4.32 5.21 2yuzA20 LYS 62 HB2 0.04 -0.06 -0.08 -0.04 1.87 1.73 2yuzA20 LYS 62 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 2yuzA20 LYS 62 HG2 -0.02 -0.04 -0.18 -0.04 1.46 1.18 2yuzA20 LYS 62 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.29 2yuzA20 LYS 62 HD2 -0.01 -0.00 -0.11 -0.04 1.69 1.53 2yuzA20 LYS 62 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 2yuzA20 LYS 62 HE2 -0.00 0.00 -0.08 -0.04 2.99 2.86 2yuzA20 LYS 62 HE3 0.00 0.00 -0.10 -0.04 2.99 2.85 2yuzA20 LEU 63 H -0.02 0.51 0.26 -0.55 8.37 8.57 2yuzA20 LEU 63 HA -0.29 0.16 1.02 -0.75 4.35 4.48 2yuzA20 LEU 63 HB2 -1.43 0.04 -0.17 -0.04 1.64 0.03 2yuzA20 LEU 63 HB3 -1.24 -0.02 0.10 -0.04 1.64 0.44 2yuzA20 LEU 63 HG -0.71 0.14 -0.13 -0.04 1.64 0.90 2yuzA20 LEU 63 HD13 -2.14 -0.01 -0.14 -0.04 0.93 -1.41 2yuzA20 LEU 63 HD23 -0.61 -0.03 -0.39 -0.04 0.89 -0.17 2yuzA20 VAL 64 H -0.17 0.31 0.19 -0.55 8.24 8.03 2yuzA20 VAL 64 HA -0.14 0.15 0.87 -0.75 4.13 4.26 2yuzA20 VAL 64 HB -0.07 0.29 0.16 -0.04 2.12 2.46 2yuzA20 VAL 64 HG13 -0.06 -0.06 -0.07 -0.04 0.97 0.74 2yuzA20 VAL 64 HG23 -0.07 -0.00 0.00 -0.04 0.95 0.84 2yuzA20 ILE 65 H -0.12 0.16 0.08 -0.55 8.25 7.82 2yuzA20 ILE 65 HA -0.09 0.15 0.77 -0.75 4.18 4.25 2yuzA20 ILE 65 HB -0.06 -0.08 -0.10 -0.04 1.89 1.60 2yuzA20 ILE 65 HG12 -0.14 0.04 -0.21 -0.04 1.49 1.15 2yuzA20 ILE 65 HG13 -0.19 0.03 -0.19 -0.04 1.21 0.82 2yuzA20 ILE 65 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.69 2yuzA20 ILE 65 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.68 2yuzA20 ALA 66 H -0.04 0.08 0.01 -0.55 8.40 7.90 2yuzA20 ALA 66 HA -0.03 0.13 0.46 -0.75 4.34 4.15 2yuzA20 ALA 66 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 2yuzA20 ASN 67 H -0.01 0.03 -0.01 -0.55 8.53 7.99 2yuzA20 ASN 67 HA -0.01 0.58 0.84 -0.75 4.76 5.42 2yuzA20 ASN 67 HB2 -0.00 -0.12 0.08 -0.04 2.88 2.79 2yuzA20 ASN 67 HB3 -0.00 0.05 0.05 -0.04 2.79 2.85 2yuzA20 ASN 67 HD21 -0.00 0.06 0.06 -0.04 7.03 7.11 2yuzA20 ASN 67 HD22 -0.01 -0.06 -0.03 -0.04 7.74 7.60 2yuzA20 ALA 68 H -0.01 0.80 -0.02 -0.55 8.40 8.62 2yuzA20 ALA 68 HA 0.01 -0.03 0.32 -0.75 4.34 3.88 2yuzA20 ALA 68 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 2yuzA20 LEU 69 H 0.03 0.14 0.24 -0.55 8.37 8.23 2yuzA20 LEU 69 HA 0.02 0.25 0.95 -0.75 4.35 4.81 2yuzA20 LEU 69 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 2yuzA20 LEU 69 HB3 0.02 -0.07 0.09 -0.04 1.64 1.64 2yuzA20 LEU 69 HG 0.01 0.30 -0.25 -0.04 1.64 1.66 2yuzA20 LEU 69 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 2yuzA20 LEU 69 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2yuzA20 THR 70 H 0.02 0.26 0.14 -0.55 8.28 8.15 2yuzA20 THR 70 HA 0.03 0.07 0.36 -0.75 4.39 4.10 2yuzA20 THR 70 HB 0.02 0.05 -0.01 -0.04 4.32 4.33 2yuzA20 THR 70 HG23 0.03 0.03 0.08 -0.04 1.22 1.32 2yuzA20 GLU 71 H 0.02 -0.07 -0.74 -0.55 8.60 7.26 2yuzA20 GLU 71 HA 0.00 0.19 0.48 -0.75 4.29 4.21 2yuzA20 GLU 71 HB2 0.00 0.06 0.01 -0.04 2.09 2.12 2yuzA20 GLU 71 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2yuzA20 GLU 71 HG2 0.02 -0.15 -0.04 -0.04 2.34 2.13 2yuzA20 GLU 71 HG3 0.02 0.06 -0.22 -0.04 2.34 2.16 2yuzA20 ASP 72 H 0.04 0.43 -0.16 -0.55 8.40 8.16 2yuzA20 ASP 72 HA 0.03 0.13 0.53 -0.75 4.63 4.57 2yuzA20 ASP 72 HB2 0.09 0.03 0.12 -0.04 2.71 2.91 2yuzA20 ASP 72 HB3 0.28 -0.01 -0.09 -0.04 2.70 2.84 2yuzA20 GLU 73 H 0.05 0.11 -0.29 -0.55 8.60 7.92 2yuzA20 GLU 73 HA 0.06 -0.04 0.31 -0.75 4.29 3.88 2yuzA20 GLU 73 HB2 0.06 -0.13 -0.05 -0.04 2.09 1.93 2yuzA20 GLU 73 HB3 0.04 0.11 0.14 -0.04 1.99 2.25 2yuzA20 GLU 73 HG2 0.04 0.09 -0.30 -0.04 2.34 2.13 2yuzA20 GLU 73 HG3 0.05 0.15 0.03 -0.04 2.34 2.53 2yuzA20 GLY 74 H -0.01 0.08 0.10 -0.55 8.43 8.06 2yuzA20 GLY 74 HA2 -0.02 0.06 0.43 -0.51 4.01 3.97 2yuzA20 GLY 74 HA3 -0.06 0.06 0.42 -0.51 4.01 3.91 2yuzA20 ASP 75 H -0.17 0.20 0.11 -0.55 8.40 7.99 2yuzA20 ASP 75 HA 0.01 0.25 0.84 -0.75 4.63 4.98 2yuzA20 ASP 75 HB2 -0.02 0.04 -0.22 -0.04 2.71 2.46 2yuzA20 ASP 75 HB3 -0.04 -0.11 0.11 -0.04 2.70 2.62 2yuzA20 TYR 76 H 0.18 0.54 0.29 -0.55 8.29 8.74 2yuzA20 TYR 76 HA 0.13 0.22 1.04 -0.75 4.56 5.19 2yuzA20 TYR 76 HB2 0.14 -0.00 0.06 -0.04 3.06 3.22 2yuzA20 TYR 76 HB3 0.34 0.02 -0.08 -0.04 2.98 3.22 2yuzA20 TYR 76 HD2 0.18 -0.02 -0.10 -0.04 7.15 7.17 2yuzA20 TYR 76 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 2yuzA20 VAL 77 H 0.22 0.53 0.36 -0.55 8.24 8.79 2yuzA20 VAL 77 HA 0.06 0.47 0.88 -0.75 4.13 4.79 2yuzA20 VAL 77 HB 0.04 -0.02 0.01 -0.04 2.12 2.10 2yuzA20 VAL 77 HG13 -0.01 0.00 -0.32 -0.04 0.97 0.60 2yuzA20 VAL 77 HG23 0.03 -0.02 -0.42 -0.04 0.95 0.50 2yuzA20 PHE 78 H -0.01 0.30 0.22 -0.55 8.34 8.30 2yuzA20 PHE 78 HA -0.32 0.23 1.08 -0.75 4.62 4.85 2yuzA20 PHE 78 HB2 -1.59 -0.01 -0.12 -0.04 3.15 1.39 2yuzA20 PHE 78 HB3 -0.67 -0.02 0.07 -0.04 3.06 2.41 2yuzA20 PHE 78 HD2 -0.86 -0.05 -0.39 -0.04 7.28 5.94 2yuzA20 PHE 78 HE2 -0.28 -0.01 -0.26 -0.04 7.38 6.79 2yuzA20 PHE 78 HZ -0.54 0.01 -0.21 -0.04 7.32 6.53 2yuzA20 ALA 79 H -0.80 0.78 0.31 -0.55 8.40 8.14 2yuzA20 ALA 79 HA -0.31 0.35 0.94 -0.75 4.34 4.57 2yuzA20 ALA 79 HB3 -0.18 -0.02 -0.07 -0.04 1.41 1.10 2yuzA20 PRO 80 HA -0.22 0.08 0.43 -0.51 4.44 4.22 2yuzA20 PRO 80 HB2 0.08 -0.25 0.04 -0.04 2.28 2.11 2yuzA20 PRO 80 HB3 0.19 0.08 0.01 -0.04 2.02 2.26 2yuzA20 PRO 80 HG2 0.14 0.03 0.04 -0.04 2.03 2.20 2yuzA20 PRO 80 HG3 0.26 -0.02 0.02 -0.04 2.03 2.25 2yuzA20 PRO 80 HD2 -0.07 0.39 0.16 -0.04 3.68 4.12 2yuzA20 PRO 80 HD3 0.00 0.10 0.06 -0.04 3.65 3.78 2yuzA20 ASP 81 H -0.07 0.48 0.24 -0.55 8.40 8.51 2yuzA20 ASP 81 HA -0.09 0.17 0.56 -0.75 4.63 4.51 2yuzA20 ASP 81 HB2 -0.03 0.25 0.21 -0.04 2.71 3.10 2yuzA20 ASP 81 HB3 -0.05 -0.05 0.19 -0.04 2.70 2.75 2yuzA20 ALA 82 H -0.18 -0.18 -0.67 -0.55 8.40 6.83 2yuzA20 ALA 82 HA -0.23 0.24 0.85 -0.75 4.34 4.45 2yuzA20 ALA 82 HB3 -0.65 -0.02 -0.07 -0.04 1.41 0.63 2yuzA20 TYR 83 H -0.17 -0.12 -0.01 -0.55 8.29 7.44 2yuzA20 TYR 83 HA -0.02 0.26 0.91 -0.75 4.56 4.95 2yuzA20 TYR 83 HB2 -0.02 -0.02 0.06 -0.04 3.06 3.04 2yuzA20 TYR 83 HB3 -0.02 -0.02 0.16 -0.04 2.98 3.06 2yuzA20 TYR 83 HD2 -0.00 0.05 -0.04 -0.04 7.15 7.12 2yuzA20 TYR 83 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 2yuzA20 ASN 84 H 0.12 0.12 0.13 -0.55 8.53 8.34 2yuzA20 ASN 84 HA -0.00 0.30 0.77 -0.75 4.76 5.06 2yuzA20 ASN 84 HB2 0.00 0.02 0.14 -0.04 2.88 3.00 2yuzA20 ASN 84 HB3 0.00 0.05 0.02 -0.04 2.79 2.82 2yuzA20 ASN 84 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2yuzA20 ASN 84 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 2yuzA20 VAL 85 H 0.08 -0.09 -0.25 -0.55 8.24 7.43 2yuzA20 VAL 85 HA -0.00 0.05 0.44 -0.75 4.13 3.86 2yuzA20 VAL 85 HB 0.04 -0.00 0.02 -0.04 2.12 2.14 2yuzA20 VAL 85 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.87 2yuzA20 VAL 85 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.92 2yuzA20 THR 86 H -0.01 0.14 0.18 -0.55 8.28 8.05 2yuzA20 THR 86 HA -0.02 0.41 0.89 -0.75 4.39 4.91 2yuzA20 THR 86 HB -0.01 -0.04 -0.12 -0.04 4.32 4.10 2yuzA20 THR 86 HG23 -0.04 0.03 -0.26 -0.04 1.22 0.91 2yuzA20 LEU 87 H 0.02 0.46 0.22 -0.55 8.37 8.53 2yuzA20 LEU 87 HA -0.02 0.22 0.95 -0.75 4.35 4.75 2yuzA20 LEU 87 HB2 -0.08 -0.07 0.24 -0.04 1.64 1.68 2yuzA20 LEU 87 HB3 -0.08 0.02 0.10 -0.04 1.64 1.65 2yuzA20 LEU 87 HG -0.05 0.05 -0.04 -0.04 1.64 1.56 2yuzA20 LEU 87 HD13 0.07 0.04 -0.17 -0.04 0.93 0.83 2yuzA20 LEU 87 HD23 -0.20 -0.04 -0.03 -0.04 0.89 0.57 2yuzA20 PRO 88 HA 0.04 0.10 0.50 -0.51 4.44 4.56 2yuzA20 PRO 88 HB2 0.02 0.01 -0.02 -0.04 2.28 2.24 2yuzA20 PRO 88 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 2yuzA20 PRO 88 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2yuzA20 PRO 88 HG3 0.00 0.03 0.09 -0.04 2.03 2.10 2yuzA20 PRO 88 HD2 -0.01 0.05 0.34 -0.04 3.68 4.02 2yuzA20 PRO 88 HD3 -0.00 0.30 0.16 -0.04 3.65 4.07 2yuzA20 ALA 89 H 0.07 0.20 0.28 -0.55 8.40 8.40 2yuzA20 ALA 89 HA 0.05 0.11 0.60 -0.75 4.34 4.34 2yuzA20 ALA 89 HB3 0.12 -0.00 -0.15 -0.04 1.41 1.33 2yuzA20 LYS 90 H 0.03 0.19 0.15 -0.55 8.42 8.24 2yuzA20 LYS 90 HA -0.01 0.21 1.03 -0.75 4.32 4.80 2yuzA20 LYS 90 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 2yuzA20 LYS 90 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.80 2yuzA20 LYS 90 HG2 -0.32 0.05 -0.02 -0.04 1.46 1.13 2yuzA20 LYS 90 HG3 -0.04 0.10 0.13 -0.04 1.46 1.61 2yuzA20 LYS 90 HD2 0.13 -0.04 -0.02 -0.04 1.69 1.72 2yuzA20 LYS 90 HD3 0.22 0.01 -0.01 -0.04 1.68 1.85 2yuzA20 LYS 90 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 2yuzA20 LYS 90 HE3 0.07 -0.02 -0.00 -0.04 2.99 3.00 2yuzA20 VAL 91 H -0.13 0.25 0.19 -0.55 8.24 7.99 2yuzA20 VAL 91 HA -0.08 0.38 1.02 -0.75 4.13 4.70 2yuzA20 VAL 91 HB 0.05 -0.04 -0.09 -0.04 2.12 2.00 2yuzA20 VAL 91 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 2yuzA20 VAL 91 HG23 0.27 -0.04 -0.08 -0.04 0.95 1.06 2yuzA20 HIS 92 H 0.02 0.37 0.28 -0.55 8.41 8.54 2yuzA20 HIS 92 HA 0.04 0.13 0.81 -0.75 4.63 4.85 2yuzA20 HIS 92 HB2 0.03 -0.03 0.01 -0.04 3.26 3.23 2yuzA20 HIS 92 HB3 0.02 0.03 -0.03 -0.04 3.20 3.18 2yuzA20 HIS 92 HD2 0.03 -0.00 -0.21 -0.04 6.97 6.74 2yuzA20 HIS 92 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2yuzA20 VAL 93 H 0.12 0.20 0.12 -0.55 8.24 8.14 2yuzA20 VAL 93 HA 0.06 0.46 1.02 -0.75 4.13 4.91 2yuzA20 VAL 93 HB 0.05 -0.03 -0.22 -0.04 2.12 1.88 2yuzA20 VAL 93 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.85 2yuzA20 VAL 93 HG23 0.03 -0.04 -0.17 -0.04 0.95 0.73 2yuzA20 ILE 94 H 0.03 0.24 0.25 -0.55 8.25 8.23 2yuzA20 ILE 94 HA 0.02 0.10 0.58 -0.75 4.18 4.13 2yuzA20 ILE 94 HB 0.02 -0.16 0.20 -0.04 1.89 1.91 2yuzA20 ILE 94 HG12 0.02 0.02 -0.05 -0.04 1.49 1.43 2yuzA20 ILE 94 HG13 0.02 0.05 -0.05 -0.04 1.21 1.19 2yuzA20 ILE 94 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 2yuzA20 ILE 94 HD13 0.03 -0.00 -0.27 -0.04 0.88 0.60 2yuzA20 SER 95 H 0.01 0.20 0.25 -0.55 8.46 8.38 2yuzA20 SER 95 HA 0.01 0.17 0.96 -0.75 4.49 4.88 2yuzA20 SER 95 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2yuzA20 SER 95 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 2yuzA20 GLY 96 H 0.01 0.19 0.06 -0.55 8.43 8.15 2yuzA20 GLY 96 HA2 0.00 0.10 0.49 -0.51 4.01 4.09 2yuzA20 GLY 96 HA3 0.01 0.07 0.39 -0.51 4.01 3.96 2yuzA20 PRO 97 HA 0.00 0.11 0.39 -0.51 4.44 4.43 2yuzA20 PRO 97 HB2 0.00 0.05 0.06 -0.04 2.28 2.34 2yuzA20 PRO 97 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 2yuzA20 PRO 97 HG2 0.00 0.04 -0.01 -0.04 2.03 2.03 2yuzA20 PRO 97 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 2yuzA20 PRO 97 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 2yuzA20 PRO 97 HD3 0.00 0.12 0.12 -0.04 3.65 3.85 2yuzA20 SER 98 H 0.00 -0.06 -0.77 -0.55 8.46 7.08 2yuzA20 SER 98 HA 0.00 -0.03 0.30 -0.75 4.49 4.01 2yuzA20 SER 98 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 2yuzA20 SER 98 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 2yuzA20 SER 99 H 0.00 0.17 0.23 -0.55 8.46 8.32 2yuzA20 SER 99 HA 0.00 -0.01 0.53 -0.75 4.49 4.25 2yuzA20 SER 99 HB2 0.00 0.18 -0.12 -0.04 3.95 3.97 2yuzA20 SER 99 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2yuzA20 GLY 100 H 0.00 0.13 0.06 -0.55 8.43 8.08 2yuzA20 GLY 100 HA2 0.00 0.05 0.19 -0.51 4.01 3.74 2yuzA20 GLY 100 HA3 0.00 0.27 0.80 -0.51 4.01 4.57