============================================================================= 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 -2.888 -1.536 -1.018 -99.200 -91.000 TRP6 39 1.020 -0.979 -1.518 0.369 -99.200 -91.000 HIS 61 0.900 -5.650 -5.768 2.064 -99.200 -91.000 TYR 76 0.840 2.773 4.231 -1.937 -99.200 -91.000 PHE 78 1.000 -6.251 -1.735 2.963 -99.200 -91.000 TYR 83 0.840 -15.211 -3.021 8.135 -99.200 -91.000 HIS 92 0.900 12.737 10.950 1.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuzA14 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 2yuzA14 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2yuzA14 SER 2 H -0.01 0.12 0.04 -0.55 8.46 8.06 2yuzA14 SER 2 HA 0.02 0.16 0.74 -0.75 4.49 4.65 2yuzA14 SER 2 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 2yuzA14 SER 2 HB3 -0.04 -0.01 0.22 -0.04 3.93 4.05 2yuzA14 SER 3 H 0.02 0.44 0.17 -0.55 8.46 8.54 2yuzA14 SER 3 HA 0.02 0.10 0.67 -0.75 4.49 4.53 2yuzA14 SER 3 HB2 0.00 0.03 -0.34 -0.04 3.95 3.60 2yuzA14 SER 3 HB3 0.01 0.05 -0.11 -0.04 3.93 3.84 2yuzA14 GLY 4 H 0.03 0.08 0.16 -0.55 8.43 8.15 2yuzA14 GLY 4 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 2yuzA14 GLY 4 HA3 0.03 0.25 0.95 -0.51 4.01 4.72 2yuzA14 SER 5 H 0.04 0.11 0.16 -0.55 8.46 8.22 2yuzA14 SER 5 HA 0.03 0.15 0.56 -0.75 4.49 4.49 2yuzA14 SER 5 HB2 0.12 -0.03 -0.17 -0.04 3.95 3.83 2yuzA14 SER 5 HB3 0.08 -0.11 -0.14 -0.04 3.93 3.72 2yuzA14 SER 6 H 0.03 0.24 -0.01 -0.55 8.46 8.17 2yuzA14 SER 6 HA 0.03 0.18 0.80 -0.75 4.49 4.75 2yuzA14 SER 6 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 2yuzA14 SER 6 HB3 0.01 0.03 0.17 -0.04 3.93 4.11 2yuzA14 GLY 7 H 0.07 0.09 -0.59 -0.55 8.43 7.46 2yuzA14 GLY 7 HA2 0.08 -0.06 0.32 -0.51 4.01 3.85 2yuzA14 GLY 7 HA3 0.03 0.23 0.72 -0.51 4.01 4.49 2yuzA14 LEU 8 H 0.05 0.05 0.03 -0.55 8.37 7.96 2yuzA14 LEU 8 HA -0.13 -0.01 0.24 -0.75 4.35 3.70 2yuzA14 LEU 8 HB2 -0.77 0.00 0.04 -0.04 1.64 0.86 2yuzA14 LEU 8 HB3 -0.20 0.01 0.00 -0.04 1.64 1.42 2yuzA14 LEU 8 HG -0.16 0.02 -0.31 -0.04 1.64 1.15 2yuzA14 LEU 8 HD13 -0.35 -0.02 -0.11 -0.04 0.93 0.41 2yuzA14 LEU 8 HD23 -0.22 0.00 -0.12 -0.04 0.89 0.50 2yuzA14 LYS 9 H -0.08 0.04 0.09 -0.55 8.42 7.92 2yuzA14 LYS 9 HA -0.03 0.16 0.89 -0.75 4.32 4.58 2yuzA14 LYS 9 HB2 -0.02 0.18 -0.05 -0.04 1.87 1.94 2yuzA14 LYS 9 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.74 2yuzA14 LYS 9 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.30 2yuzA14 LYS 9 HG3 -0.02 0.15 -0.38 -0.04 1.46 1.16 2yuzA14 LYS 9 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 2yuzA14 LYS 9 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2yuzA14 LYS 9 HE2 -0.02 0.06 0.06 -0.04 2.99 3.05 2yuzA14 LYS 9 HE3 -0.02 0.05 0.14 -0.04 2.99 3.12 2yuzA14 ILE 10 H -0.03 0.17 0.07 -0.55 8.25 7.91 2yuzA14 ILE 10 HA -0.04 -0.06 0.52 -0.75 4.18 3.85 2yuzA14 ILE 10 HB -0.02 0.04 0.10 -0.04 1.89 1.97 2yuzA14 ILE 10 HG12 -0.03 0.00 0.02 -0.04 1.49 1.44 2yuzA14 ILE 10 HG13 -0.02 0.04 -0.03 -0.04 1.21 1.16 2yuzA14 ILE 10 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.75 2yuzA14 ILE 10 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 2yuzA14 LEU 11 H -0.03 0.34 0.31 -0.55 8.37 8.44 2yuzA14 LEU 11 HA -0.02 0.16 0.74 -0.75 4.35 4.48 2yuzA14 LEU 11 HB2 -0.02 -0.07 -0.06 -0.04 1.64 1.45 2yuzA14 LEU 11 HB3 -0.01 0.00 -0.03 -0.04 1.64 1.56 2yuzA14 LEU 11 HG -0.02 -0.02 -0.17 -0.04 1.64 1.38 2yuzA14 LEU 11 HD13 -0.01 0.05 -0.18 -0.04 0.93 0.75 2yuzA14 LEU 11 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2yuzA14 THR 12 H -0.03 0.32 0.18 -0.55 8.28 8.21 2yuzA14 THR 12 HA -0.02 0.28 0.93 -0.75 4.39 4.83 2yuzA14 THR 12 HB -0.02 -0.13 0.14 -0.04 4.32 4.27 2yuzA14 THR 12 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.14 2yuzA14 PRO 13 HA -0.06 -0.06 0.48 -0.51 4.44 4.29 2yuzA14 PRO 13 HB2 -0.02 0.18 0.04 -0.04 2.28 2.44 2yuzA14 PRO 13 HB3 -0.03 -0.06 0.08 -0.04 2.02 1.98 2yuzA14 PRO 13 HG2 -0.01 0.07 0.03 -0.04 2.03 2.08 2yuzA14 PRO 13 HG3 -0.01 0.03 0.01 -0.04 2.03 2.01 2yuzA14 PRO 13 HD2 -0.01 0.15 0.13 -0.04 3.68 3.90 2yuzA14 PRO 13 HD3 -0.02 0.12 -0.34 -0.04 3.65 3.36 2yuzA14 LEU 14 H -0.06 -0.01 0.15 -0.55 8.37 7.90 2yuzA14 LEU 14 HA 0.01 0.19 0.45 -0.75 4.35 4.24 2yuzA14 LEU 14 HB2 0.00 0.07 -0.07 -0.04 1.64 1.61 2yuzA14 LEU 14 HB3 0.05 -0.01 0.06 -0.04 1.64 1.70 2yuzA14 LEU 14 HG -0.15 -0.09 0.03 -0.04 1.64 1.40 2yuzA14 LEU 14 HD13 -0.17 0.01 -0.14 -0.04 0.93 0.58 2yuzA14 LEU 14 HD23 0.17 -0.01 -0.25 -0.04 0.89 0.76 2yuzA14 THR 15 H 0.02 0.13 0.23 -0.55 8.28 8.11 2yuzA14 THR 15 HA 0.02 0.20 0.94 -0.75 4.39 4.78 2yuzA14 THR 15 HB 0.01 -0.04 0.12 -0.04 4.32 4.37 2yuzA14 THR 15 HG23 0.00 0.05 -0.09 -0.04 1.22 1.15 2yuzA14 ASP 16 H 0.02 0.12 0.18 -0.55 8.40 8.17 2yuzA14 ASP 16 HA 0.05 0.28 0.65 -0.75 4.63 4.86 2yuzA14 ASP 16 HB2 0.03 0.02 -0.02 -0.04 2.71 2.69 2yuzA14 ASP 16 HB3 0.03 -0.06 0.16 -0.04 2.70 2.79 2yuzA14 GLN 17 H 0.04 0.39 0.37 -0.55 8.47 8.72 2yuzA14 GLN 17 HA 0.02 0.14 1.00 -0.75 4.36 4.76 2yuzA14 GLN 17 HB2 -0.00 -0.02 0.22 -0.04 2.15 2.30 2yuzA14 GLN 17 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.97 2yuzA14 GLN 17 HG2 0.01 0.03 -0.16 -0.04 2.40 2.24 2yuzA14 GLN 17 HG3 0.01 0.12 -0.04 -0.04 2.39 2.44 2yuzA14 GLN 17 HE21 0.01 -0.07 0.04 -0.04 6.97 6.90 2yuzA14 GLN 17 HE22 -0.00 -0.11 -0.10 -0.04 7.69 7.43 2yuzA14 THR 18 H 0.02 0.22 0.14 -0.55 8.28 8.12 2yuzA14 THR 18 HA 0.08 0.25 1.11 -0.75 4.39 5.07 2yuzA14 THR 18 HB 0.03 -0.02 0.07 -0.04 4.32 4.36 2yuzA14 THR 18 HG23 0.08 0.04 -0.23 -0.04 1.22 1.07 2yuzA14 VAL 19 H 0.05 0.43 0.29 -0.55 8.24 8.46 2yuzA14 VAL 19 HA 0.02 0.16 0.86 -0.75 4.13 4.42 2yuzA14 VAL 19 HB 0.01 -0.09 0.08 -0.04 2.12 2.08 2yuzA14 VAL 19 HG13 0.01 -0.03 -0.42 -0.04 0.97 0.48 2yuzA14 VAL 19 HG23 0.01 0.10 -0.20 -0.04 0.95 0.82 2yuzA14 ASN 20 H 0.02 0.09 0.14 -0.55 8.53 8.23 2yuzA14 ASN 20 HA 0.03 0.08 0.54 -0.75 4.76 4.65 2yuzA14 ASN 20 HB2 0.01 -0.00 -0.01 -0.04 2.88 2.84 2yuzA14 ASN 20 HB3 0.01 0.11 0.14 -0.04 2.79 3.01 2yuzA14 ASN 20 HD21 0.01 0.08 0.04 -0.04 7.03 7.12 2yuzA14 ASN 20 HD22 0.01 0.00 0.02 -0.04 7.74 7.74 2yuzA14 LEU 21 H 0.01 0.29 0.14 -0.55 8.37 8.27 2yuzA14 LEU 21 HA 0.01 0.18 0.63 -0.75 4.35 4.41 2yuzA14 LEU 21 HB2 0.01 0.18 0.14 -0.04 1.64 1.93 2yuzA14 LEU 21 HB3 0.01 -0.04 0.11 -0.04 1.64 1.68 2yuzA14 LEU 21 HG 0.00 0.10 0.04 -0.04 1.64 1.74 2yuzA14 LEU 21 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2yuzA14 LEU 21 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2yuzA14 GLY 22 H 0.01 0.60 0.31 -0.55 8.43 8.80 2yuzA14 GLY 22 HA2 0.00 -0.08 0.33 -0.51 4.01 3.76 2yuzA14 GLY 22 HA3 0.00 0.21 0.82 -0.51 4.01 4.54 2yuzA14 LYS 23 H 0.00 0.14 -0.56 -0.55 8.42 7.45 2yuzA14 LYS 23 HA -0.00 0.06 0.31 -0.75 4.32 3.93 2yuzA14 LYS 23 HB2 0.00 0.14 -0.03 -0.04 1.87 1.94 2yuzA14 LYS 23 HB3 -0.00 0.05 -0.05 -0.04 1.79 1.75 2yuzA14 LYS 23 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 2yuzA14 LYS 23 HG3 0.01 -0.16 0.05 -0.04 1.46 1.31 2yuzA14 LYS 23 HD2 -0.00 -0.01 0.09 -0.04 1.69 1.72 2yuzA14 LYS 23 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 2yuzA14 LYS 23 HE2 -0.00 0.02 0.01 -0.04 2.99 2.99 2yuzA14 LYS 23 HE3 -0.00 0.04 0.03 -0.04 2.99 3.02 2yuzA14 GLU 24 H -0.01 0.06 0.14 -0.55 8.60 8.24 2yuzA14 GLU 24 HA -0.02 0.41 0.85 -0.75 4.29 4.77 2yuzA14 GLU 24 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.14 2yuzA14 GLU 24 HB3 -0.02 -0.10 0.19 -0.04 1.99 2.02 2yuzA14 GLU 24 HG2 -0.04 -0.02 -0.10 -0.04 2.34 2.14 2yuzA14 GLU 24 HG3 -0.03 0.33 0.16 -0.04 2.34 2.77 2yuzA14 ILE 25 H -0.03 0.23 0.05 -0.55 8.25 7.95 2yuzA14 ILE 25 HA -0.03 0.06 0.40 -0.75 4.18 3.85 2yuzA14 ILE 25 HB -0.05 -0.09 0.03 -0.04 1.89 1.74 2yuzA14 ILE 25 HG12 -0.01 0.04 -0.07 -0.04 1.49 1.42 2yuzA14 ILE 25 HG13 -0.01 0.01 -0.14 -0.04 1.21 1.03 2yuzA14 ILE 25 HG23 -0.13 -0.00 -0.17 -0.04 0.93 0.60 2yuzA14 ILE 25 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.75 2yuzA14 CYS 26 H -0.06 0.22 0.20 -0.55 8.50 8.31 2yuzA14 CYS 26 HA -0.11 0.30 0.88 -0.75 4.58 4.90 2yuzA14 CYS 26 HB2 -0.05 -0.00 0.10 -0.04 2.97 2.98 2yuzA14 CYS 26 HB3 -0.05 0.10 -0.21 -0.04 2.97 2.77 2yuzA14 LEU 27 H -0.08 0.64 0.27 -0.55 8.37 8.66 2yuzA14 LEU 27 HA 0.03 0.09 0.71 -0.75 4.35 4.43 2yuzA14 LEU 27 HB2 0.06 -0.08 -0.02 -0.04 1.64 1.56 2yuzA14 LEU 27 HB3 0.27 0.03 -0.02 -0.04 1.64 1.87 2yuzA14 LEU 27 HG -0.10 -0.00 -0.60 -0.04 1.64 0.90 2yuzA14 LEU 27 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.59 2yuzA14 LEU 27 HD23 0.01 -0.01 0.15 -0.04 0.89 1.01 2yuzA14 LYS 28 H 0.05 0.15 0.17 -0.55 8.42 8.24 2yuzA14 LYS 28 HA 0.11 0.25 1.11 -0.75 4.32 5.03 2yuzA14 LYS 28 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 2yuzA14 LYS 28 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 2yuzA14 LYS 28 HG2 0.02 0.07 -0.11 -0.04 1.46 1.39 2yuzA14 LYS 28 HG3 0.03 -0.00 0.02 -0.04 1.46 1.46 2yuzA14 LYS 28 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2yuzA14 LYS 28 HD3 0.00 0.00 -0.07 -0.04 1.68 1.58 2yuzA14 LYS 28 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.86 2yuzA14 LYS 28 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 2yuzA14 CYS 29 H 0.06 0.52 0.40 -0.55 8.50 8.94 2yuzA14 CYS 29 HA -0.04 0.47 0.86 -0.75 4.58 5.12 2yuzA14 CYS 29 HB2 -0.15 0.01 -0.23 -0.04 2.97 2.56 2yuzA14 CYS 29 HB3 -0.23 -0.15 -0.01 -0.04 2.97 2.55 2yuzA14 GLU 30 H -0.06 0.49 0.23 -0.55 8.60 8.72 2yuzA14 GLU 30 HA -0.02 0.25 1.04 -0.75 4.29 4.81 2yuzA14 GLU 30 HB2 -0.01 0.05 -0.07 -0.04 2.09 2.01 2yuzA14 GLU 30 HB3 -0.02 -0.23 0.18 -0.04 1.99 1.88 2yuzA14 GLU 30 HG2 -0.01 -0.09 -0.04 -0.04 2.34 2.16 2yuzA14 GLU 30 HG3 -0.01 0.42 0.30 -0.04 2.34 3.01 2yuzA14 ILE 31 H -0.00 0.61 0.16 -0.55 8.25 8.46 2yuzA14 ILE 31 HA -0.03 0.06 0.98 -0.75 4.18 4.44 2yuzA14 ILE 31 HB -0.03 -0.12 0.07 -0.04 1.89 1.76 2yuzA14 ILE 31 HG12 0.06 -0.03 -0.17 -0.04 1.49 1.32 2yuzA14 ILE 31 HG13 0.03 0.12 0.01 -0.04 1.21 1.33 2yuzA14 ILE 31 HG23 -0.01 0.03 -0.21 -0.04 0.93 0.71 2yuzA14 ILE 31 HD13 0.18 0.01 -0.09 -0.04 0.88 0.94 2yuzA14 SER 32 H -0.05 0.13 0.10 -0.55 8.46 8.09 2yuzA14 SER 32 HA -0.02 0.24 0.76 -0.75 4.49 4.71 2yuzA14 SER 32 HB2 -0.02 0.03 0.20 -0.04 3.95 4.12 2yuzA14 SER 32 HB3 -0.03 0.19 0.14 -0.04 3.93 4.19 2yuzA14 GLU 33 H -0.02 0.14 -0.49 -0.55 8.60 7.69 2yuzA14 GLU 33 HA 0.01 0.22 0.66 -0.75 4.29 4.42 2yuzA14 GLU 33 HB2 -0.13 -0.09 -0.11 -0.04 2.09 1.72 2yuzA14 GLU 33 HB3 0.03 0.02 -0.11 -0.04 1.99 1.89 2yuzA14 GLU 33 HG2 -0.07 0.14 -0.47 -0.04 2.34 1.90 2yuzA14 GLU 33 HG3 -0.23 -0.08 -0.15 -0.04 2.34 1.84 2yuzA14 ASN 34 H 0.05 0.24 0.02 -0.55 8.53 8.29 2yuzA14 ASN 34 HA 0.05 0.10 0.94 -0.75 4.76 5.10 2yuzA14 ASN 34 HB2 0.02 0.02 0.03 -0.04 2.88 2.91 2yuzA14 ASN 34 HB3 0.04 0.07 0.22 -0.04 2.79 3.07 2yuzA14 ASN 34 HD21 0.04 0.05 -0.19 -0.04 7.03 6.88 2yuzA14 ASN 34 HD22 0.02 0.01 -0.12 -0.04 7.74 7.61 2yuzA14 ILE 35 H 0.13 0.26 -0.15 -0.55 8.25 7.94 2yuzA14 ILE 35 HA 0.11 0.26 0.86 -0.75 4.18 4.66 2yuzA14 ILE 35 HB 0.15 0.10 -0.02 -0.04 1.89 2.08 2yuzA14 ILE 35 HG12 0.16 -0.07 -0.18 -0.04 1.49 1.36 2yuzA14 ILE 35 HG13 0.21 0.01 -0.15 -0.04 1.21 1.24 2yuzA14 ILE 35 HG23 0.18 -0.01 -0.24 -0.04 0.93 0.81 2yuzA14 ILE 35 HD13 0.31 0.00 -0.11 -0.04 0.88 1.04 2yuzA14 PRO 36 HA 0.24 0.05 0.45 -0.51 4.44 4.68 2yuzA14 PRO 36 HB2 0.12 0.08 -0.01 -0.04 2.28 2.43 2yuzA14 PRO 36 HB3 0.11 0.04 0.09 -0.04 2.02 2.22 2yuzA14 PRO 36 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 2yuzA14 PRO 36 HG3 0.07 0.07 0.07 -0.04 2.03 2.21 2yuzA14 PRO 36 HD2 0.10 0.08 0.20 -0.04 3.68 4.01 2yuzA14 PRO 36 HD3 0.09 0.18 0.15 -0.04 3.65 4.03 2yuzA14 GLY 37 H 0.50 0.18 0.19 -0.55 8.43 8.75 2yuzA14 GLY 37 HA2 -0.02 0.07 0.93 -0.51 4.01 4.48 2yuzA14 GLY 37 HA3 -0.05 0.01 0.21 -0.51 4.01 3.66 2yuzA14 LYS 38 H -0.31 0.52 0.20 -0.55 8.42 8.29 2yuzA14 LYS 38 HA 0.34 0.13 0.86 -0.75 4.32 4.90 2yuzA14 LYS 38 HB2 0.06 -0.02 -0.15 -0.04 1.87 1.72 2yuzA14 LYS 38 HB3 0.01 0.04 0.01 -0.04 1.79 1.80 2yuzA14 LYS 38 HG2 0.16 0.14 0.11 -0.04 1.46 1.82 2yuzA14 LYS 38 HG3 0.15 -0.01 0.13 -0.04 1.46 1.69 2yuzA14 LYS 38 HD2 0.07 0.01 0.02 -0.04 1.69 1.75 2yuzA14 LYS 38 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 2yuzA14 LYS 38 HE2 0.06 0.09 -0.03 -0.04 2.99 3.07 2yuzA14 LYS 38 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2yuzA14 TRP 39 H 0.56 0.15 0.18 -0.55 7.97 8.31 2yuzA14 TRP 39 HA 0.14 0.24 0.98 -0.75 4.62 5.23 2yuzA14 TRP 39 HB2 0.14 -0.02 0.03 -0.04 3.23 3.34 2yuzA14 TRP 39 HB3 0.20 -0.00 0.01 -0.04 3.23 3.39 2yuzA14 TRP 39 HD1 0.22 -0.08 -0.16 -0.04 7.22 7.15 2yuzA14 TRP 39 HE1 0.21 0.03 -0.21 -0.04 10.20 10.19 2yuzA14 TRP 39 HE3 0.14 -0.02 -0.15 -0.04 7.59 7.53 2yuzA14 TRP 39 HZ2 -0.06 -0.03 -0.42 -0.04 7.44 6.89 2yuzA14 TRP 39 HZ3 -0.07 -0.00 -0.16 -0.04 7.13 6.86 2yuzA14 TRP 39 HH2 -0.08 0.17 -0.25 -0.04 7.19 7.00 2yuzA14 THR 40 H 0.25 0.57 0.41 -0.55 8.28 8.95 2yuzA14 THR 40 HA 0.11 0.09 1.01 -0.75 4.39 4.84 2yuzA14 THR 40 HB 0.02 -0.04 -0.12 -0.04 4.32 4.13 2yuzA14 THR 40 HG23 0.03 0.01 -0.47 -0.04 1.22 0.75 2yuzA14 LYS 41 H -0.00 0.58 0.29 -0.55 8.42 8.73 2yuzA14 LYS 41 HA -0.23 0.30 1.13 -0.75 4.32 4.76 2yuzA14 LYS 41 HB2 -0.24 -0.08 -0.05 -0.04 1.87 1.46 2yuzA14 LYS 41 HB3 -0.18 0.04 -0.05 -0.04 1.79 1.57 2yuzA14 LYS 41 HG2 -1.16 -0.04 -0.12 -0.04 1.46 0.10 2yuzA14 LYS 41 HG3 -0.89 0.02 -0.08 -0.04 1.46 0.47 2yuzA14 LYS 41 HD2 -0.21 0.03 -0.21 -0.04 1.69 1.25 2yuzA14 LYS 41 HD3 -0.30 -0.12 -0.15 -0.04 1.68 1.07 2yuzA14 LYS 41 HE2 -0.10 0.31 -0.07 -0.04 2.99 3.09 2yuzA14 LYS 41 HE3 -0.15 -0.09 -0.06 -0.04 2.99 2.64 2yuzA14 ASN 42 H -0.15 0.57 0.31 -0.55 8.53 8.71 2yuzA14 ASN 42 HA -0.05 0.01 0.36 -0.75 4.76 4.32 2yuzA14 ASN 42 HB2 -0.07 0.05 -0.31 -0.04 2.88 2.50 2yuzA14 ASN 42 HB3 -0.04 0.02 0.20 -0.04 2.79 2.93 2yuzA14 ASN 42 HD21 -0.07 0.00 -0.05 -0.04 7.03 6.88 2yuzA14 ASN 42 HD22 -0.06 0.18 0.10 -0.04 7.74 7.92 2yuzA14 GLY 43 H -0.03 0.05 -0.61 -0.55 8.43 7.28 2yuzA14 GLY 43 HA2 -0.01 -0.03 0.13 -0.51 4.01 3.58 2yuzA14 GLY 43 HA3 -0.02 0.06 0.40 -0.51 4.01 3.94 2yuzA14 LEU 44 H -0.02 0.15 -0.15 -0.55 8.37 7.80 2yuzA14 LEU 44 HA -0.00 0.16 0.71 -0.75 4.35 4.46 2yuzA14 LEU 44 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 2yuzA14 LEU 44 HB3 -0.02 0.09 -0.32 -0.04 1.64 1.35 2yuzA14 LEU 44 HG -0.02 -0.09 -0.06 -0.04 1.64 1.42 2yuzA14 LEU 44 HD13 0.00 -0.03 -0.40 -0.04 0.93 0.46 2yuzA14 LEU 44 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.66 2yuzA14 PRO 45 HA 0.05 0.11 0.53 -0.51 4.44 4.62 2yuzA14 PRO 45 HB2 0.03 0.05 0.02 -0.04 2.28 2.33 2yuzA14 PRO 45 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2yuzA14 PRO 45 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 2yuzA14 PRO 45 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2yuzA14 PRO 45 HD2 0.00 0.11 0.19 -0.04 3.68 3.95 2yuzA14 PRO 45 HD3 0.00 0.15 0.14 -0.04 3.65 3.90 2yuzA14 VAL 46 H 0.10 0.36 0.37 -0.55 8.24 8.52 2yuzA14 VAL 46 HA 0.05 -0.00 0.38 -0.75 4.13 3.80 2yuzA14 VAL 46 HB 0.15 0.01 0.02 -0.04 2.12 2.26 2yuzA14 VAL 46 HG13 0.08 -0.00 -0.25 -0.04 0.97 0.76 2yuzA14 VAL 46 HG23 0.18 0.00 -0.23 -0.04 0.95 0.86 2yuzA14 GLN 47 H 0.03 0.10 0.15 -0.55 8.47 8.21 2yuzA14 GLN 47 HA 0.03 0.11 0.68 -0.75 4.36 4.43 2yuzA14 GLN 47 HB2 0.01 -0.06 0.17 -0.04 2.15 2.23 2yuzA14 GLN 47 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 2yuzA14 GLN 47 HG2 0.02 0.02 0.01 -0.04 2.40 2.40 2yuzA14 GLN 47 HG3 0.02 0.14 0.02 -0.04 2.39 2.53 2yuzA14 GLN 47 HE21 0.01 0.05 0.01 -0.04 6.97 6.99 2yuzA14 GLN 47 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 2yuzA14 GLU 48 H 0.02 0.18 0.19 -0.55 8.60 8.45 2yuzA14 GLU 48 HA -0.01 0.09 0.56 -0.75 4.29 4.18 2yuzA14 GLU 48 HB2 0.02 -0.04 0.18 -0.04 2.09 2.21 2yuzA14 GLU 48 HB3 -0.00 0.05 0.11 -0.04 1.99 2.11 2yuzA14 GLU 48 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 2yuzA14 GLU 48 HG3 0.04 0.08 0.08 -0.04 2.34 2.49 2yuzA14 SER 49 H -0.01 0.54 0.42 -0.55 8.46 8.86 2yuzA14 SER 49 HA -0.00 0.17 0.70 -0.75 4.49 4.60 2yuzA14 SER 49 HB2 -0.00 -0.12 0.04 -0.04 3.95 3.83 2yuzA14 SER 49 HB3 -0.00 -0.10 0.16 -0.04 3.93 3.94 2yuzA14 ASP 50 H -0.01 0.17 0.13 -0.55 8.40 8.14 2yuzA14 ASP 50 HA -0.01 0.09 0.29 -0.75 4.63 4.25 2yuzA14 ASP 50 HB2 -0.01 -0.08 0.12 -0.04 2.71 2.70 2yuzA14 ASP 50 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 2yuzA14 ARG 51 H -0.01 -0.02 -0.30 -0.55 8.46 7.58 2yuzA14 ARG 51 HA -0.02 0.13 0.54 -0.75 4.34 4.24 2yuzA14 ARG 51 HB2 -0.01 -0.13 0.12 -0.04 1.90 1.84 2yuzA14 ARG 51 HB3 -0.01 0.03 0.10 -0.04 1.80 1.88 2yuzA14 ARG 51 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.58 2yuzA14 ARG 51 HG3 -0.01 0.06 -0.00 -0.04 1.67 1.68 2yuzA14 ARG 51 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 2yuzA14 ARG 51 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.20 2yuzA14 LEU 52 H -0.02 -0.05 -0.10 -0.55 8.37 7.65 2yuzA14 LEU 52 HA -0.06 0.20 0.88 -0.75 4.35 4.62 2yuzA14 LEU 52 HB2 -0.01 -0.07 0.11 -0.04 1.64 1.63 2yuzA14 LEU 52 HB3 -0.02 -0.08 0.28 -0.04 1.64 1.78 2yuzA14 LEU 52 HG -0.07 0.03 -0.10 -0.04 1.64 1.47 2yuzA14 LEU 52 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 2yuzA14 LEU 52 HD23 -0.08 -0.00 -0.30 -0.04 0.89 0.47 2yuzA14 LYS 53 H -0.08 0.41 0.20 -0.55 8.42 8.40 2yuzA14 LYS 53 HA -0.05 0.11 0.93 -0.75 4.32 4.55 2yuzA14 LYS 53 HB2 -0.04 0.13 -0.09 -0.04 1.87 1.83 2yuzA14 LYS 53 HB3 -0.06 -0.02 0.08 -0.04 1.79 1.75 2yuzA14 LYS 53 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.28 2yuzA14 LYS 53 HG3 -0.03 -0.00 -0.19 -0.04 1.46 1.19 2yuzA14 LYS 53 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.61 2yuzA14 LYS 53 HD3 -0.02 0.02 -0.11 -0.04 1.68 1.54 2yuzA14 LYS 53 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2yuzA14 LYS 53 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 2yuzA14 VAL 54 H -0.05 0.17 0.09 -0.55 8.24 7.90 2yuzA14 VAL 54 HA -0.22 0.16 0.88 -0.75 4.13 4.19 2yuzA14 VAL 54 HB 0.01 -0.01 0.19 -0.04 2.12 2.27 2yuzA14 VAL 54 HG13 0.09 0.01 -0.15 -0.04 0.97 0.87 2yuzA14 VAL 54 HG23 -0.20 -0.01 -0.09 -0.04 0.95 0.60 2yuzA14 VAL 55 H -0.09 0.38 0.26 -0.55 8.24 8.24 2yuzA14 VAL 55 HA -0.01 0.08 0.74 -0.75 4.13 4.19 2yuzA14 VAL 55 HB -0.04 0.03 0.08 -0.04 2.12 2.15 2yuzA14 VAL 55 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 2yuzA14 VAL 55 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.79 2yuzA14 GLN 56 H -0.00 0.17 0.21 -0.55 8.47 8.29 2yuzA14 GLN 56 HA -0.14 0.16 1.05 -0.75 4.36 4.68 2yuzA14 GLN 56 HB2 0.04 0.02 0.02 -0.04 2.15 2.19 2yuzA14 GLN 56 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 2yuzA14 GLN 56 HG2 -0.33 0.11 0.03 -0.04 2.40 2.16 2yuzA14 GLN 56 HG3 -0.06 -0.05 0.01 -0.04 2.39 2.26 2yuzA14 GLN 56 HE21 -0.04 0.07 -0.26 -0.04 6.97 6.70 2yuzA14 GLN 56 HE22 0.06 -0.04 -0.43 -0.04 7.69 7.25 2yuzA14 LYS 57 H -0.21 0.63 0.38 -0.55 8.42 8.67 2yuzA14 LYS 57 HA -0.05 0.13 0.91 -0.75 4.32 4.56 2yuzA14 LYS 57 HB2 -0.06 0.07 -0.08 -0.04 1.87 1.76 2yuzA14 LYS 57 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.71 2yuzA14 LYS 57 HG2 -0.04 -0.05 -0.52 -0.04 1.46 0.81 2yuzA14 LYS 57 HG3 -0.03 -0.01 -0.15 -0.04 1.46 1.24 2yuzA14 LYS 57 HD2 -0.03 -0.02 0.11 -0.04 1.69 1.71 2yuzA14 LYS 57 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.56 2yuzA14 LYS 57 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2yuzA14 LYS 57 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2yuzA14 GLY 58 H -0.03 0.13 0.11 -0.55 8.43 8.10 2yuzA14 GLY 58 HA2 -0.02 -0.03 0.37 -0.51 4.01 3.82 2yuzA14 GLY 58 HA3 -0.01 0.05 0.34 -0.51 4.01 3.87 2yuzA14 ARG 59 H -0.01 0.05 0.24 -0.55 8.46 8.19 2yuzA14 ARG 59 HA 0.01 0.19 0.40 -0.75 4.34 4.19 2yuzA14 ARG 59 HB2 -0.01 0.10 0.10 -0.04 1.90 2.06 2yuzA14 ARG 59 HB3 -0.00 0.22 0.18 -0.04 1.80 2.17 2yuzA14 ARG 59 HG2 0.01 -0.08 -0.28 -0.04 1.67 1.28 2yuzA14 ARG 59 HG3 -0.00 -0.02 -0.39 -0.04 1.67 1.22 2yuzA14 ARG 59 HD2 0.00 -0.02 -0.21 -0.04 3.22 2.96 2yuzA14 ARG 59 HD3 0.01 -0.03 -0.16 -0.04 3.22 3.00 2yuzA14 ILE 60 H -0.08 0.65 -0.22 -0.55 8.25 8.05 2yuzA14 ILE 60 HA -0.01 0.08 0.78 -0.75 4.18 4.27 2yuzA14 ILE 60 HB -0.04 -0.14 -0.20 -0.04 1.89 1.47 2yuzA14 ILE 60 HG12 -0.01 -0.00 0.23 -0.04 1.49 1.66 2yuzA14 ILE 60 HG13 -0.02 0.22 -0.62 -0.04 1.21 0.75 2yuzA14 ILE 60 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.78 2yuzA14 ILE 60 HD13 -0.01 -0.05 -0.05 -0.04 0.88 0.72 2yuzA14 HIS 61 H 0.04 0.58 0.19 -0.55 8.41 8.68 2yuzA14 HIS 61 HA 0.07 0.16 1.09 -0.75 4.63 5.19 2yuzA14 HIS 61 HB2 -0.40 -0.07 0.01 -0.04 3.26 2.77 2yuzA14 HIS 61 HB3 0.20 0.05 -0.10 -0.04 3.20 3.31 2yuzA14 HIS 61 HD2 -0.17 -0.07 -0.26 -0.04 6.97 6.43 2yuzA14 HIS 61 HE1 0.34 -0.22 0.04 -0.04 7.75 7.87 2yuzA14 LYS 62 H 0.11 0.49 0.26 -0.55 8.42 8.73 2yuzA14 LYS 62 HA 0.11 0.28 1.14 -0.75 4.32 5.09 2yuzA14 LYS 62 HB2 0.01 -0.03 -0.12 -0.04 1.87 1.69 2yuzA14 LYS 62 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.75 2yuzA14 LYS 62 HG2 -0.05 0.00 -0.18 -0.04 1.46 1.19 2yuzA14 LYS 62 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.39 2yuzA14 LYS 62 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 2yuzA14 LYS 62 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 2yuzA14 LYS 62 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.82 2yuzA14 LYS 62 HE3 -0.02 -0.00 -0.09 -0.04 2.99 2.83 2yuzA14 LEU 63 H -0.11 0.49 0.31 -0.55 8.37 8.52 2yuzA14 LEU 63 HA -0.38 0.21 0.95 -0.75 4.35 4.37 2yuzA14 LEU 63 HB2 -1.78 0.02 -0.13 -0.04 1.64 -0.29 2yuzA14 LEU 63 HB3 -1.19 0.03 -0.00 -0.04 1.64 0.44 2yuzA14 LEU 63 HG -0.51 -0.04 -0.05 -0.04 1.64 1.00 2yuzA14 LEU 63 HD13 -1.11 -0.01 -0.15 -0.04 0.93 -0.38 2yuzA14 LEU 63 HD23 -0.38 -0.02 -0.44 -0.04 0.89 -0.00 2yuzA14 VAL 64 H -0.26 0.29 0.15 -0.55 8.24 7.88 2yuzA14 VAL 64 HA -0.15 0.11 0.48 -0.75 4.13 3.82 2yuzA14 VAL 64 HB -0.09 0.01 0.15 -0.04 2.12 2.15 2yuzA14 VAL 64 HG13 -0.09 -0.05 -0.14 -0.04 0.97 0.64 2yuzA14 VAL 64 HG23 -0.06 0.00 -0.17 -0.04 0.95 0.68 2yuzA14 ILE 65 H -0.09 0.26 0.06 -0.55 8.25 7.93 2yuzA14 ILE 65 HA -0.06 0.18 0.85 -0.75 4.18 4.41 2yuzA14 ILE 65 HB -0.02 -0.02 -0.14 -0.04 1.89 1.67 2yuzA14 ILE 65 HG12 -0.05 0.01 -0.20 -0.04 1.49 1.22 2yuzA14 ILE 65 HG13 -0.09 -0.03 -0.12 -0.04 1.21 0.92 2yuzA14 ILE 65 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2yuzA14 ILE 65 HD13 0.06 0.01 -0.10 -0.04 0.88 0.81 2yuzA14 ALA 66 H -0.03 0.20 0.08 -0.55 8.40 8.11 2yuzA14 ALA 66 HA -0.02 0.08 0.40 -0.75 4.34 4.05 2yuzA14 ALA 66 HB3 -0.02 -0.02 0.19 -0.04 1.41 1.52 2yuzA14 ASN 67 H -0.01 0.00 0.00 -0.55 8.53 7.98 2yuzA14 ASN 67 HA -0.01 0.63 0.96 -0.75 4.76 5.59 2yuzA14 ASN 67 HB2 -0.00 -0.11 0.08 -0.04 2.88 2.81 2yuzA14 ASN 67 HB3 -0.00 -0.04 -0.06 -0.04 2.79 2.66 2yuzA14 ASN 67 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 2yuzA14 ASN 67 HD22 -0.00 -0.04 0.00 -0.04 7.74 7.66 2yuzA14 ALA 68 H -0.00 0.52 -0.19 -0.55 8.40 8.19 2yuzA14 ALA 68 HA 0.01 0.02 0.49 -0.75 4.34 4.11 2yuzA14 ALA 68 HB3 0.01 -0.03 0.02 -0.04 1.41 1.37 2yuzA14 LEU 69 H 0.02 0.27 0.24 -0.55 8.37 8.35 2yuzA14 LEU 69 HA 0.01 0.16 0.68 -0.75 4.35 4.45 2yuzA14 LEU 69 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 2yuzA14 LEU 69 HB3 0.01 -0.04 0.10 -0.04 1.64 1.66 2yuzA14 LEU 69 HG 0.01 0.20 -0.10 -0.04 1.64 1.70 2yuzA14 LEU 69 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2yuzA14 LEU 69 HD23 0.00 0.01 -0.07 -0.04 0.89 0.78 2yuzA14 THR 70 H 0.00 0.20 0.14 -0.55 8.28 8.07 2yuzA14 THR 70 HA -0.01 0.09 0.32 -0.75 4.39 4.03 2yuzA14 THR 70 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 2yuzA14 THR 70 HG23 -0.03 0.02 0.00 -0.04 1.22 1.18 2yuzA14 GLU 71 H 0.00 -0.00 -0.32 -0.55 8.60 7.73 2yuzA14 GLU 71 HA -0.01 0.14 0.36 -0.75 4.29 4.02 2yuzA14 GLU 71 HB2 -0.01 0.07 -0.01 -0.04 2.09 2.11 2yuzA14 GLU 71 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 2yuzA14 GLU 71 HG2 0.01 -0.13 -0.03 -0.04 2.34 2.14 2yuzA14 GLU 71 HG3 0.01 0.07 -0.19 -0.04 2.34 2.20 2yuzA14 ASP 72 H 0.02 0.18 -0.43 -0.55 8.40 7.62 2yuzA14 ASP 72 HA 0.06 0.01 0.29 -0.75 4.63 4.25 2yuzA14 ASP 72 HB2 0.07 0.22 0.04 -0.04 2.71 2.99 2yuzA14 ASP 72 HB3 0.20 -0.04 -0.05 -0.04 2.70 2.76 2yuzA14 GLU 73 H 0.02 0.21 -0.48 -0.55 8.60 7.80 2yuzA14 GLU 73 HA 0.08 -0.08 0.21 -0.75 4.29 3.75 2yuzA14 GLU 73 HB2 -0.04 -0.12 -0.00 -0.04 2.09 1.89 2yuzA14 GLU 73 HB3 -0.04 0.26 0.10 -0.04 1.99 2.27 2yuzA14 GLU 73 HG2 -0.05 0.05 -0.10 -0.04 2.34 2.20 2yuzA14 GLU 73 HG3 -0.24 -0.16 0.05 -0.04 2.34 1.95 2yuzA14 GLY 74 H 0.07 0.12 0.04 -0.55 8.43 8.11 2yuzA14 GLY 74 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 2yuzA14 GLY 74 HA3 -0.04 0.13 0.72 -0.51 4.01 4.30 2yuzA14 ASP 75 H -0.10 0.17 0.13 -0.55 8.40 8.04 2yuzA14 ASP 75 HA 0.10 0.29 0.87 -0.75 4.63 5.14 2yuzA14 ASP 75 HB2 -0.00 -0.10 0.11 -0.04 2.71 2.67 2yuzA14 ASP 75 HB3 0.04 0.05 0.11 -0.04 2.70 2.86 2yuzA14 TYR 76 H 0.30 0.42 0.27 -0.55 8.29 8.74 2yuzA14 TYR 76 HA 0.11 0.23 0.99 -0.75 4.56 5.13 2yuzA14 TYR 76 HB2 0.15 0.00 0.05 -0.04 3.06 3.22 2yuzA14 TYR 76 HB3 0.27 -0.01 -0.01 -0.04 2.98 3.19 2yuzA14 TYR 76 HD2 0.19 -0.02 -0.13 -0.04 7.15 7.15 2yuzA14 TYR 76 HE2 0.06 0.01 -0.13 -0.04 6.85 6.75 2yuzA14 VAL 77 H 0.21 0.48 0.39 -0.55 8.24 8.77 2yuzA14 VAL 77 HA 0.03 0.41 0.71 -0.75 4.13 4.52 2yuzA14 VAL 77 HB 0.00 -0.03 -0.04 -0.04 2.12 2.01 2yuzA14 VAL 77 HG13 -0.03 -0.04 -0.17 -0.04 0.97 0.69 2yuzA14 VAL 77 HG23 0.02 -0.01 -0.45 -0.04 0.95 0.47 2yuzA14 PHE 78 H -0.06 0.20 0.23 -0.55 8.34 8.16 2yuzA14 PHE 78 HA -0.42 0.27 1.09 -0.75 4.62 4.82 2yuzA14 PHE 78 HB2 -1.42 0.00 -0.08 -0.04 3.15 1.61 2yuzA14 PHE 78 HB3 -0.59 -0.03 0.11 -0.04 3.06 2.51 2yuzA14 PHE 78 HD2 -0.86 -0.02 -0.27 -0.04 7.28 6.09 2yuzA14 PHE 78 HE2 -0.50 -0.04 -0.24 -0.04 7.38 6.56 2yuzA14 PHE 78 HZ -0.63 0.03 -0.19 -0.04 7.32 6.50 2yuzA14 ALA 79 H -0.72 0.63 0.28 -0.55 8.40 8.05 2yuzA14 ALA 79 HA -0.48 0.35 0.98 -0.75 4.34 4.43 2yuzA14 ALA 79 HB3 -0.20 -0.02 -0.03 -0.04 1.41 1.12 2yuzA14 PRO 80 HA -0.27 0.05 0.49 -0.51 4.44 4.20 2yuzA14 PRO 80 HB2 0.14 -0.24 0.02 -0.04 2.28 2.16 2yuzA14 PRO 80 HB3 -0.00 0.09 -0.01 -0.04 2.02 2.06 2yuzA14 PRO 80 HG2 0.05 -0.01 -0.01 -0.04 2.03 2.02 2yuzA14 PRO 80 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.97 2yuzA14 PRO 80 HD2 -0.21 0.25 0.26 -0.04 3.68 3.93 2yuzA14 PRO 80 HD3 -0.38 0.13 0.04 -0.04 3.65 3.40 2yuzA14 ASP 81 H -0.00 0.49 0.31 -0.55 8.40 8.64 2yuzA14 ASP 81 HA -0.03 0.18 0.56 -0.75 4.63 4.58 2yuzA14 ASP 81 HB2 0.03 0.15 0.14 -0.04 2.71 2.98 2yuzA14 ASP 81 HB3 0.01 -0.01 0.17 -0.04 2.70 2.82 2yuzA14 ALA 82 H 0.07 -0.18 -0.59 -0.55 8.40 7.15 2yuzA14 ALA 82 HA -0.07 0.25 0.90 -0.75 4.34 4.66 2yuzA14 ALA 82 HB3 -0.02 -0.01 -0.06 -0.04 1.41 1.28 2yuzA14 TYR 83 H 0.21 -0.12 -0.05 -0.55 8.29 7.77 2yuzA14 TYR 83 HA -0.02 0.26 0.86 -0.75 4.56 4.90 2yuzA14 TYR 83 HB2 -0.04 -0.02 0.01 -0.04 3.06 2.97 2yuzA14 TYR 83 HB3 -0.02 -0.06 0.09 -0.04 2.98 2.94 2yuzA14 TYR 83 HD2 -0.00 -0.05 -0.06 -0.04 7.15 6.99 2yuzA14 TYR 83 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.70 2yuzA14 ASN 84 H 0.12 0.12 0.02 -0.55 8.53 8.25 2yuzA14 ASN 84 HA -0.01 0.30 0.88 -0.75 4.76 5.18 2yuzA14 ASN 84 HB2 0.01 -0.03 0.17 -0.04 2.88 2.99 2yuzA14 ASN 84 HB3 -0.01 0.03 0.11 -0.04 2.79 2.88 2yuzA14 ASN 84 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.93 2yuzA14 ASN 84 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.60 2yuzA14 VAL 85 H -0.02 0.19 -0.15 -0.55 8.24 7.71 2yuzA14 VAL 85 HA -0.02 0.22 0.95 -0.75 4.13 4.52 2yuzA14 VAL 85 HB -0.01 -0.04 -0.07 -0.04 2.12 1.95 2yuzA14 VAL 85 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 2yuzA14 VAL 85 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.83 2yuzA14 THR 86 H -0.03 0.20 0.15 -0.55 8.28 8.05 2yuzA14 THR 86 HA -0.09 0.40 0.89 -0.75 4.39 4.83 2yuzA14 THR 86 HB -0.03 -0.02 -0.13 -0.04 4.32 4.10 2yuzA14 THR 86 HG23 -0.06 0.01 -0.31 -0.04 1.22 0.82 2yuzA14 LEU 87 H -0.04 0.25 0.21 -0.55 8.37 8.24 2yuzA14 LEU 87 HA -0.02 0.26 1.01 -0.75 4.35 4.85 2yuzA14 LEU 87 HB2 -0.06 -0.11 0.23 -0.04 1.64 1.66 2yuzA14 LEU 87 HB3 -0.05 0.04 0.10 -0.04 1.64 1.69 2yuzA14 LEU 87 HG -0.02 0.06 -0.08 -0.04 1.64 1.57 2yuzA14 LEU 87 HD13 0.08 -0.00 -0.20 -0.04 0.93 0.77 2yuzA14 LEU 87 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.71 2yuzA14 PRO 88 HA 0.03 0.19 0.53 -0.51 4.44 4.69 2yuzA14 PRO 88 HB2 0.03 0.00 -0.05 -0.04 2.28 2.21 2yuzA14 PRO 88 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2yuzA14 PRO 88 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 2yuzA14 PRO 88 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2yuzA14 PRO 88 HD2 -0.01 0.08 0.32 -0.04 3.68 4.02 2yuzA14 PRO 88 HD3 -0.01 0.23 0.06 -0.04 3.65 3.90 2yuzA14 ALA 89 H 0.09 0.32 0.26 -0.55 8.40 8.53 2yuzA14 ALA 89 HA 0.06 0.13 0.63 -0.75 4.34 4.40 2yuzA14 ALA 89 HB3 0.12 0.02 -0.12 -0.04 1.41 1.39 2yuzA14 LYS 90 H 0.07 0.15 0.03 -0.55 8.42 8.11 2yuzA14 LYS 90 HA 0.10 0.19 0.85 -0.75 4.32 4.70 2yuzA14 LYS 90 HB2 0.05 -0.06 0.16 -0.04 1.87 1.98 2yuzA14 LYS 90 HB3 0.07 0.06 -0.01 -0.04 1.79 1.87 2yuzA14 LYS 90 HG2 0.04 0.01 0.02 -0.04 1.46 1.49 2yuzA14 LYS 90 HG3 0.06 0.07 0.04 -0.04 1.46 1.58 2yuzA14 LYS 90 HD2 0.05 -0.05 -0.19 -0.04 1.69 1.46 2yuzA14 LYS 90 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 2yuzA14 LYS 90 HE2 0.03 0.01 -0.03 -0.04 2.99 2.97 2yuzA14 LYS 90 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 2yuzA14 VAL 91 H 0.13 0.37 0.29 -0.55 8.24 8.49 2yuzA14 VAL 91 HA 0.12 0.31 0.98 -0.75 4.13 4.79 2yuzA14 VAL 91 HB 0.18 -0.03 -0.05 -0.04 2.12 2.18 2yuzA14 VAL 91 HG13 0.13 0.04 -0.10 -0.04 0.97 1.00 2yuzA14 VAL 91 HG23 0.29 0.10 -0.13 -0.04 0.95 1.17 2yuzA14 HIS 92 H 0.13 0.40 0.25 -0.55 8.41 8.65 2yuzA14 HIS 92 HA 0.04 0.07 0.65 -0.75 4.63 4.64 2yuzA14 HIS 92 HB2 0.03 0.03 -0.37 -0.04 3.26 2.92 2yuzA14 HIS 92 HB3 0.02 -0.04 -0.08 -0.04 3.20 3.06 2yuzA14 HIS 92 HD2 0.02 0.00 -0.26 -0.04 6.97 6.68 2yuzA14 HIS 92 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 2yuzA14 VAL 93 H -0.28 0.18 0.15 -0.55 8.24 7.74 2yuzA14 VAL 93 HA 0.04 0.40 1.01 -0.75 4.13 4.83 2yuzA14 VAL 93 HB -0.01 -0.02 -0.15 -0.04 2.12 1.90 2yuzA14 VAL 93 HG13 -0.08 -0.00 0.01 -0.04 0.97 0.86 2yuzA14 VAL 93 HG23 0.01 0.03 -0.29 -0.04 0.95 0.66 2yuzA14 ILE 94 H 0.05 0.46 0.21 -0.55 8.25 8.41 2yuzA14 ILE 94 HA 0.07 0.14 0.90 -0.75 4.18 4.53 2yuzA14 ILE 94 HB 0.04 -0.02 -0.00 -0.04 1.89 1.87 2yuzA14 ILE 94 HG12 0.13 -0.00 -0.35 -0.04 1.49 1.22 2yuzA14 ILE 94 HG13 0.07 0.17 -0.34 -0.04 1.21 1.06 2yuzA14 ILE 94 HG23 0.05 -0.03 0.03 -0.04 0.93 0.93 2yuzA14 ILE 94 HD13 0.04 0.00 -0.16 -0.04 0.88 0.72 2yuzA14 SER 95 H 0.03 0.11 0.16 -0.55 8.46 8.21 2yuzA14 SER 95 HA 0.01 0.04 0.39 -0.75 4.49 4.18 2yuzA14 SER 95 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 2yuzA14 SER 95 HB3 0.01 0.01 0.14 -0.04 3.93 4.06 2yuzA14 GLY 96 H 0.01 0.12 0.15 -0.55 8.43 8.16 2yuzA14 GLY 96 HA2 0.01 0.16 0.71 -0.51 4.01 4.38 2yuzA14 GLY 96 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 2yuzA14 PRO 97 HA 0.00 -0.02 0.48 -0.51 4.44 4.40 2yuzA14 PRO 97 HB2 0.00 -0.02 -0.01 -0.04 2.28 2.21 2yuzA14 PRO 97 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2yuzA14 PRO 97 HG2 0.00 0.08 0.14 -0.04 2.03 2.21 2yuzA14 PRO 97 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 2yuzA14 PRO 97 HD2 0.00 0.15 0.22 -0.04 3.68 4.02 2yuzA14 PRO 97 HD3 0.00 0.12 0.20 -0.04 3.65 3.94 2yuzA14 SER 98 H 0.00 0.12 0.24 -0.55 8.46 8.28 2yuzA14 SER 98 HA 0.00 0.14 0.47 -0.75 4.49 4.34 2yuzA14 SER 98 HB2 0.00 0.04 0.12 -0.04 3.95 4.08 2yuzA14 SER 98 HB3 0.00 -0.11 0.21 -0.04 3.93 4.00 2yuzA14 SER 99 H 0.00 0.02 0.06 -0.55 8.46 8.00 2yuzA14 SER 99 HA 0.00 0.10 0.38 -0.75 4.49 4.22 2yuzA14 SER 99 HB2 0.00 0.00 0.13 -0.04 3.95 4.05 2yuzA14 SER 99 HB3 0.00 -0.11 0.10 -0.04 3.93 3.88 2yuzA14 GLY 100 H 0.00 -0.01 -0.23 -0.55 8.43 7.64 2yuzA14 GLY 100 HA2 0.00 0.12 0.01 -0.51 4.01 3.63 2yuzA14 GLY 100 HA3 0.00 0.27 0.64 -0.51 4.01 4.42