============================================================================= 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 -2.678 -1.405 -1.375 -99.200 -91.000 TRP6 39 1.020 -1.163 -1.378 0.434 -99.200 -91.000 HIS 61 0.900 -5.968 -5.992 2.911 -99.200 -91.000 TYR 76 0.840 3.323 4.217 -1.577 -99.200 -91.000 PHE 78 1.000 -6.206 -1.383 3.007 -99.200 -91.000 TYR 83 0.840 -14.827 -2.570 7.992 -99.200 -91.000 HIS 92 0.900 13.592 10.197 1.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuzA12 GLY 1 HA2 0.00 -0.04 0.12 -0.51 4.01 3.58 2yuzA12 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 2yuzA12 SER 2 H 0.00 0.08 0.04 -0.55 8.46 8.04 2yuzA12 SER 2 HA 0.00 0.02 0.44 -0.75 4.49 4.19 2yuzA12 SER 2 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 2yuzA12 SER 2 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2yuzA12 SER 3 H 0.01 0.14 0.21 -0.55 8.46 8.26 2yuzA12 SER 3 HA 0.01 0.03 0.37 -0.75 4.49 4.14 2yuzA12 SER 3 HB2 0.01 -0.04 0.21 -0.04 3.95 4.08 2yuzA12 SER 3 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 2yuzA12 GLY 4 H 0.01 0.18 0.31 -0.55 8.43 8.39 2yuzA12 GLY 4 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 2yuzA12 GLY 4 HA3 0.02 0.13 0.87 -0.51 4.01 4.53 2yuzA12 SER 5 H 0.04 0.24 0.17 -0.55 8.46 8.37 2yuzA12 SER 5 HA 0.03 0.10 0.47 -0.75 4.49 4.33 2yuzA12 SER 5 HB2 0.02 0.13 -0.28 -0.04 3.95 3.77 2yuzA12 SER 5 HB3 0.03 -0.02 -0.12 -0.04 3.93 3.78 2yuzA12 SER 6 H 0.04 0.18 0.06 -0.55 8.46 8.19 2yuzA12 SER 6 HA 0.16 0.08 0.53 -0.75 4.49 4.50 2yuzA12 SER 6 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 2yuzA12 SER 6 HB3 0.04 0.00 0.21 -0.04 3.93 4.15 2yuzA12 GLY 7 H 0.16 0.40 0.09 -0.55 8.43 8.53 2yuzA12 GLY 7 HA2 0.05 0.09 0.59 -0.51 4.01 4.23 2yuzA12 GLY 7 HA3 0.03 0.03 0.23 -0.51 4.01 3.80 2yuzA12 LEU 8 H -0.21 0.10 0.03 -0.55 8.37 7.74 2yuzA12 LEU 8 HA -0.27 0.09 0.45 -0.75 4.35 3.87 2yuzA12 LEU 8 HB2 -1.85 0.01 0.02 -0.04 1.64 -0.21 2yuzA12 LEU 8 HB3 -0.56 -0.01 0.05 -0.04 1.64 1.08 2yuzA12 LEU 8 HG -0.23 -0.00 -0.32 -0.04 1.64 1.05 2yuzA12 LEU 8 HD13 -0.25 0.01 -0.11 -0.04 0.93 0.54 2yuzA12 LEU 8 HD23 -0.21 -0.00 -0.13 -0.04 0.89 0.51 2yuzA12 LYS 9 H -0.11 0.11 0.16 -0.55 8.42 8.03 2yuzA12 LYS 9 HA -0.06 0.20 0.94 -0.75 4.32 4.64 2yuzA12 LYS 9 HB2 -0.04 -0.02 0.15 -0.04 1.87 1.93 2yuzA12 LYS 9 HB3 -0.03 0.04 -0.07 -0.04 1.79 1.69 2yuzA12 LYS 9 HG2 -0.04 0.09 -0.32 -0.04 1.46 1.15 2yuzA12 LYS 9 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.36 2yuzA12 LYS 9 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 2yuzA12 LYS 9 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 2yuzA12 LYS 9 HE2 -0.03 -0.04 0.08 -0.04 2.99 2.96 2yuzA12 LYS 9 HE3 -0.03 0.09 0.00 -0.04 2.99 3.01 2yuzA12 ILE 10 H -0.05 0.21 0.06 -0.55 8.25 7.93 2yuzA12 ILE 10 HA -0.04 0.02 0.63 -0.75 4.18 4.03 2yuzA12 ILE 10 HB -0.03 0.04 0.13 -0.04 1.89 1.99 2yuzA12 ILE 10 HG12 -0.03 -0.00 -0.08 -0.04 1.49 1.33 2yuzA12 ILE 10 HG13 -0.05 -0.09 -0.08 -0.04 1.21 0.95 2yuzA12 ILE 10 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.65 2yuzA12 ILE 10 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 2yuzA12 LEU 11 H -0.03 0.23 0.21 -0.55 8.37 8.23 2yuzA12 LEU 11 HA -0.02 0.12 0.57 -0.75 4.35 4.27 2yuzA12 LEU 11 HB2 -0.02 -0.08 -0.05 -0.04 1.64 1.45 2yuzA12 LEU 11 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 2yuzA12 LEU 11 HG -0.02 -0.03 -0.19 -0.04 1.64 1.35 2yuzA12 LEU 11 HD13 -0.02 0.05 -0.10 -0.04 0.93 0.83 2yuzA12 LEU 11 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.67 2yuzA12 THR 12 H -0.03 0.29 0.10 -0.55 8.28 8.09 2yuzA12 THR 12 HA -0.01 0.29 0.94 -0.75 4.39 4.86 2yuzA12 THR 12 HB -0.02 -0.17 0.21 -0.04 4.32 4.30 2yuzA12 THR 12 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.12 2yuzA12 PRO 13 HA -0.03 -0.07 0.47 -0.51 4.44 4.30 2yuzA12 PRO 13 HB2 0.00 0.17 0.02 -0.04 2.28 2.43 2yuzA12 PRO 13 HB3 -0.01 -0.04 0.07 -0.04 2.02 1.99 2yuzA12 PRO 13 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2yuzA12 PRO 13 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 2yuzA12 PRO 13 HD2 -0.01 0.12 0.18 -0.04 3.68 3.93 2yuzA12 PRO 13 HD3 -0.01 0.20 -0.30 -0.04 3.65 3.49 2yuzA12 LEU 14 H -0.01 -0.01 0.17 -0.55 8.37 7.97 2yuzA12 LEU 14 HA 0.04 0.09 0.38 -0.75 4.35 4.10 2yuzA12 LEU 14 HB2 0.08 0.08 -0.09 -0.04 1.64 1.66 2yuzA12 LEU 14 HB3 0.12 0.02 0.00 -0.04 1.64 1.74 2yuzA12 LEU 14 HG -0.03 -0.09 0.06 -0.04 1.64 1.54 2yuzA12 LEU 14 HD13 0.10 0.01 -0.12 -0.04 0.93 0.88 2yuzA12 LEU 14 HD23 0.27 0.04 -0.23 -0.04 0.89 0.93 2yuzA12 THR 15 H 0.04 0.10 0.23 -0.55 8.28 8.09 2yuzA12 THR 15 HA 0.03 0.20 1.01 -0.75 4.39 4.87 2yuzA12 THR 15 HB 0.01 -0.04 0.14 -0.04 4.32 4.39 2yuzA12 THR 15 HG23 0.01 0.06 -0.07 -0.04 1.22 1.18 2yuzA12 ASP 16 H 0.02 0.10 0.19 -0.55 8.40 8.17 2yuzA12 ASP 16 HA 0.04 0.23 0.55 -0.75 4.63 4.71 2yuzA12 ASP 16 HB2 0.03 0.01 -0.06 -0.04 2.71 2.65 2yuzA12 ASP 16 HB3 0.03 -0.04 0.15 -0.04 2.70 2.80 2yuzA12 GLN 17 H 0.02 0.52 0.37 -0.55 8.47 8.84 2yuzA12 GLN 17 HA -0.01 0.14 1.01 -0.75 4.36 4.75 2yuzA12 GLN 17 HB2 -0.08 -0.03 0.24 -0.04 2.15 2.24 2yuzA12 GLN 17 HB3 -0.05 -0.05 0.06 -0.04 2.02 1.93 2yuzA12 GLN 17 HG2 -0.02 0.26 -0.09 -0.04 2.40 2.51 2yuzA12 GLN 17 HG3 -0.06 0.16 0.18 -0.04 2.39 2.62 2yuzA12 GLN 17 HE21 -0.00 0.09 -0.46 -0.04 6.97 6.56 2yuzA12 GLN 17 HE22 -0.01 -0.08 -0.01 -0.04 7.69 7.56 2yuzA12 THR 18 H 0.01 0.24 0.14 -0.55 8.28 8.11 2yuzA12 THR 18 HA 0.07 0.21 1.08 -0.75 4.39 4.99 2yuzA12 THR 18 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 2yuzA12 THR 18 HG23 0.05 0.02 -0.14 -0.04 1.22 1.11 2yuzA12 VAL 19 H 0.05 0.46 0.27 -0.55 8.24 8.47 2yuzA12 VAL 19 HA 0.02 0.17 0.76 -0.75 4.13 4.32 2yuzA12 VAL 19 HB -0.00 -0.08 0.11 -0.04 2.12 2.11 2yuzA12 VAL 19 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.59 2yuzA12 VAL 19 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.72 2yuzA12 ASN 20 H 0.01 0.14 0.15 -0.55 8.53 8.28 2yuzA12 ASN 20 HA 0.03 0.05 0.84 -0.75 4.76 4.93 2yuzA12 ASN 20 HB2 0.02 0.00 0.05 -0.04 2.88 2.91 2yuzA12 ASN 20 HB3 0.01 -0.00 0.05 -0.04 2.79 2.80 2yuzA12 ASN 20 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.96 2yuzA12 ASN 20 HD22 0.01 0.06 -0.08 -0.04 7.74 7.69 2yuzA12 LEU 21 H 0.01 0.27 0.22 -0.55 8.37 8.32 2yuzA12 LEU 21 HA 0.00 0.14 0.47 -0.75 4.35 4.20 2yuzA12 LEU 21 HB2 0.00 0.35 0.26 -0.04 1.64 2.21 2yuzA12 LEU 21 HB3 0.00 -0.03 0.10 -0.04 1.64 1.67 2yuzA12 LEU 21 HG -0.00 0.04 0.12 -0.04 1.64 1.76 2yuzA12 LEU 21 HD13 -0.01 -0.03 0.07 -0.04 0.93 0.93 2yuzA12 LEU 21 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 2yuzA12 GLY 22 H -0.00 0.44 0.28 -0.55 8.43 8.60 2yuzA12 GLY 22 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.80 2yuzA12 GLY 22 HA3 -0.00 0.20 0.82 -0.51 4.01 4.52 2yuzA12 LYS 23 H -0.00 0.41 -0.23 -0.55 8.42 8.04 2yuzA12 LYS 23 HA -0.01 0.10 0.43 -0.75 4.32 4.09 2yuzA12 LYS 23 HB2 -0.01 0.08 0.06 -0.04 1.87 1.97 2yuzA12 LYS 23 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 2yuzA12 LYS 23 HG2 -0.00 0.03 0.00 -0.04 1.46 1.44 2yuzA12 LYS 23 HG3 -0.00 0.06 0.00 -0.04 1.46 1.48 2yuzA12 LYS 23 HD2 -0.00 -0.13 0.10 -0.04 1.69 1.62 2yuzA12 LYS 23 HD3 -0.01 0.05 0.05 -0.04 1.68 1.73 2yuzA12 LYS 23 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2yuzA12 LYS 23 HE3 0.00 0.01 0.05 -0.04 2.99 3.01 2yuzA12 GLU 24 H -0.02 0.10 0.15 -0.55 8.60 8.28 2yuzA12 GLU 24 HA -0.03 0.37 0.85 -0.75 4.29 4.73 2yuzA12 GLU 24 HB2 -0.02 0.02 0.15 -0.04 2.09 2.20 2yuzA12 GLU 24 HB3 -0.03 -0.10 0.22 -0.04 1.99 2.04 2yuzA12 GLU 24 HG2 -0.05 0.10 -0.12 -0.04 2.34 2.23 2yuzA12 GLU 24 HG3 -0.03 0.21 0.02 -0.04 2.34 2.49 2yuzA12 ILE 25 H -0.04 0.20 0.09 -0.55 8.25 7.95 2yuzA12 ILE 25 HA -0.07 0.06 0.31 -0.75 4.18 3.72 2yuzA12 ILE 25 HB -0.09 -0.18 0.05 -0.04 1.89 1.62 2yuzA12 ILE 25 HG12 -0.03 0.03 -0.04 -0.04 1.49 1.40 2yuzA12 ILE 25 HG13 -0.01 -0.01 -0.07 -0.04 1.21 1.08 2yuzA12 ILE 25 HG23 -0.22 0.04 -0.10 -0.04 0.93 0.60 2yuzA12 ILE 25 HD13 -0.03 0.02 -0.11 -0.04 0.88 0.72 2yuzA12 CYS 26 H -0.13 0.19 0.18 -0.55 8.50 8.19 2yuzA12 CYS 26 HA -0.13 0.19 0.74 -0.75 4.58 4.62 2yuzA12 CYS 26 HB2 -0.06 -0.05 0.01 -0.04 2.97 2.82 2yuzA12 CYS 26 HB3 -0.06 0.16 -0.16 -0.04 2.97 2.86 2yuzA12 LEU 27 H -0.15 0.32 0.18 -0.55 8.37 8.17 2yuzA12 LEU 27 HA -0.03 0.11 0.76 -0.75 4.35 4.44 2yuzA12 LEU 27 HB2 -0.42 -0.02 0.09 -0.04 1.64 1.25 2yuzA12 LEU 27 HB3 0.16 0.01 -0.00 -0.04 1.64 1.77 2yuzA12 LEU 27 HG -0.29 -0.04 -0.62 -0.04 1.64 0.64 2yuzA12 LEU 27 HD13 -0.60 -0.02 -0.13 -0.04 0.93 0.14 2yuzA12 LEU 27 HD23 -0.09 -0.01 0.11 -0.04 0.89 0.85 2yuzA12 LYS 28 H 0.05 0.19 0.16 -0.55 8.42 8.27 2yuzA12 LYS 28 HA 0.15 0.40 1.18 -0.75 4.32 5.31 2yuzA12 LYS 28 HB2 0.02 -0.07 -0.04 -0.04 1.87 1.75 2yuzA12 LYS 28 HB3 0.02 0.00 0.03 -0.04 1.79 1.81 2yuzA12 LYS 28 HG2 0.02 0.05 -0.18 -0.04 1.46 1.31 2yuzA12 LYS 28 HG3 0.04 -0.00 -0.12 -0.04 1.46 1.35 2yuzA12 LYS 28 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.56 2yuzA12 LYS 28 HD3 0.00 0.02 -0.11 -0.04 1.68 1.54 2yuzA12 LYS 28 HE2 0.01 -0.01 -0.13 -0.04 2.99 2.82 2yuzA12 LYS 28 HE3 0.01 -0.04 -0.09 -0.04 2.99 2.83 2yuzA12 CYS 29 H 0.08 0.43 0.34 -0.55 8.50 8.80 2yuzA12 CYS 29 HA -0.01 0.31 0.89 -0.75 4.58 5.01 2yuzA12 CYS 29 HB2 -0.11 0.00 -0.16 -0.04 2.97 2.67 2yuzA12 CYS 29 HB3 -0.27 -0.10 -0.01 -0.04 2.97 2.56 2yuzA12 GLU 30 H -0.05 0.55 0.31 -0.55 8.60 8.87 2yuzA12 GLU 30 HA -0.04 0.34 1.15 -0.75 4.29 4.98 2yuzA12 GLU 30 HB2 -0.02 0.02 -0.02 -0.04 2.09 2.03 2yuzA12 GLU 30 HB3 -0.02 -0.19 0.16 -0.04 1.99 1.89 2yuzA12 GLU 30 HG2 -0.02 -0.06 -0.00 -0.04 2.34 2.21 2yuzA12 GLU 30 HG3 -0.03 0.35 0.29 -0.04 2.34 2.92 2yuzA12 ILE 31 H -0.03 0.60 0.28 -0.55 8.25 8.55 2yuzA12 ILE 31 HA -0.03 0.03 0.94 -0.75 4.18 4.36 2yuzA12 ILE 31 HB -0.03 -0.11 0.07 -0.04 1.89 1.78 2yuzA12 ILE 31 HG12 0.04 -0.01 -0.21 -0.04 1.49 1.26 2yuzA12 ILE 31 HG13 0.02 -0.11 -0.13 -0.04 1.21 0.96 2yuzA12 ILE 31 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.57 2yuzA12 ILE 31 HD13 0.17 -0.00 -0.04 -0.04 0.88 0.97 2yuzA12 SER 32 H -0.04 0.23 0.18 -0.55 8.46 8.28 2yuzA12 SER 32 HA -0.01 0.22 0.91 -0.75 4.49 4.85 2yuzA12 SER 32 HB2 -0.04 -0.04 0.30 -0.04 3.95 4.14 2yuzA12 SER 32 HB3 -0.01 0.02 0.31 -0.04 3.93 4.20 2yuzA12 GLU 33 H 0.01 0.21 -0.43 -0.55 8.60 7.84 2yuzA12 GLU 33 HA 0.04 0.08 0.47 -0.75 4.29 4.13 2yuzA12 GLU 33 HB2 0.02 0.13 -0.27 -0.04 2.09 1.93 2yuzA12 GLU 33 HB3 0.08 -0.07 -0.07 -0.04 1.99 1.90 2yuzA12 GLU 33 HG2 0.31 -0.03 -0.10 -0.04 2.34 2.47 2yuzA12 GLU 33 HG3 0.14 0.02 -0.27 -0.04 2.34 2.19 2yuzA12 ASN 34 H 0.04 0.20 0.07 -0.55 8.53 8.30 2yuzA12 ASN 34 HA 0.02 0.01 0.66 -0.75 4.76 4.69 2yuzA12 ASN 34 HB2 0.01 0.00 0.15 -0.04 2.88 3.00 2yuzA12 ASN 34 HB3 0.03 0.06 0.24 -0.04 2.79 3.08 2yuzA12 ASN 34 HD21 -0.00 0.05 0.06 -0.04 7.03 7.09 2yuzA12 ASN 34 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 2yuzA12 ILE 35 H 0.12 0.37 0.22 -0.55 8.25 8.42 2yuzA12 ILE 35 HA 0.10 0.17 0.68 -0.75 4.18 4.37 2yuzA12 ILE 35 HB 0.13 0.08 -0.03 -0.04 1.89 2.03 2yuzA12 ILE 35 HG12 0.31 -0.04 -0.19 -0.04 1.49 1.53 2yuzA12 ILE 35 HG13 0.21 0.09 -0.18 -0.04 1.21 1.28 2yuzA12 ILE 35 HG23 0.10 -0.01 -0.29 -0.04 0.93 0.69 2yuzA12 ILE 35 HD13 0.26 0.01 -0.24 -0.04 0.88 0.87 2yuzA12 PRO 36 HA 0.34 0.06 0.46 -0.51 4.44 4.80 2yuzA12 PRO 36 HB2 0.11 0.09 0.01 -0.04 2.28 2.46 2yuzA12 PRO 36 HB3 0.12 0.03 0.11 -0.04 2.02 2.24 2yuzA12 PRO 36 HG2 0.07 0.03 0.06 -0.04 2.03 2.14 2yuzA12 PRO 36 HG3 0.07 0.06 0.07 -0.04 2.03 2.19 2yuzA12 PRO 36 HD2 0.08 0.10 0.20 -0.04 3.68 4.03 2yuzA12 PRO 36 HD3 0.08 0.15 0.14 -0.04 3.65 3.98 2yuzA12 GLY 37 H 0.26 0.21 0.20 -0.55 8.43 8.56 2yuzA12 GLY 37 HA2 -0.10 0.02 0.82 -0.51 4.01 4.24 2yuzA12 GLY 37 HA3 -0.15 0.01 0.26 -0.51 4.01 3.61 2yuzA12 LYS 38 H -0.53 0.67 0.25 -0.55 8.42 8.25 2yuzA12 LYS 38 HA 0.16 0.13 0.88 -0.75 4.32 4.74 2yuzA12 LYS 38 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 2yuzA12 LYS 38 HB3 -0.01 -0.01 -0.12 -0.04 1.79 1.60 2yuzA12 LYS 38 HG2 -0.22 0.26 0.10 -0.04 1.46 1.56 2yuzA12 LYS 38 HG3 -0.10 -0.00 -0.26 -0.04 1.46 1.06 2yuzA12 LYS 38 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 2yuzA12 LYS 38 HD3 -0.05 -0.03 -0.08 -0.04 1.68 1.48 2yuzA12 LYS 38 HE2 -0.11 0.06 -0.12 -0.04 2.99 2.78 2yuzA12 LYS 38 HE3 -0.09 -0.02 -0.12 -0.04 2.99 2.72 2yuzA12 TRP 39 H 0.44 0.16 0.19 -0.55 7.97 8.21 2yuzA12 TRP 39 HA 0.09 0.23 1.01 -0.75 4.62 5.20 2yuzA12 TRP 39 HB2 0.11 -0.03 0.02 -0.04 3.23 3.29 2yuzA12 TRP 39 HB3 0.17 0.02 -0.00 -0.04 3.23 3.38 2yuzA12 TRP 39 HD1 0.13 -0.02 -0.07 -0.04 7.22 7.23 2yuzA12 TRP 39 HE1 0.17 0.05 -0.22 -0.04 10.20 10.15 2yuzA12 TRP 39 HE3 0.22 -0.00 -0.19 -0.04 7.59 7.58 2yuzA12 TRP 39 HZ2 0.03 -0.02 -0.49 -0.04 7.44 6.91 2yuzA12 TRP 39 HZ3 0.04 0.00 -0.17 -0.04 7.13 6.96 2yuzA12 TRP 39 HH2 -0.04 0.09 -0.27 -0.04 7.19 6.93 2yuzA12 THR 40 H 0.24 0.71 0.38 -0.55 8.28 9.06 2yuzA12 THR 40 HA 0.08 0.13 0.99 -0.75 4.39 4.83 2yuzA12 THR 40 HB 0.01 -0.08 -0.15 -0.04 4.32 4.06 2yuzA12 THR 40 HG23 -0.00 -0.01 -0.49 -0.04 1.22 0.68 2yuzA12 LYS 41 H -0.01 0.55 0.25 -0.55 8.42 8.66 2yuzA12 LYS 41 HA -0.15 0.34 1.11 -0.75 4.32 4.87 2yuzA12 LYS 41 HB2 -0.22 -0.06 -0.06 -0.04 1.87 1.48 2yuzA12 LYS 41 HB3 -0.14 0.03 -0.07 -0.04 1.79 1.57 2yuzA12 LYS 41 HG2 -0.65 0.02 -0.13 -0.04 1.46 0.66 2yuzA12 LYS 41 HG3 -0.66 0.01 -0.14 -0.04 1.46 0.64 2yuzA12 LYS 41 HD2 -0.15 0.04 -0.22 -0.04 1.69 1.32 2yuzA12 LYS 41 HD3 -0.21 -0.12 -0.13 -0.04 1.68 1.18 2yuzA12 LYS 41 HE2 -0.09 0.25 -0.10 -0.04 2.99 3.00 2yuzA12 LYS 41 HE3 -0.16 -0.05 -0.21 -0.04 2.99 2.52 2yuzA12 ASN 42 H -0.09 0.44 0.28 -0.55 8.53 8.60 2yuzA12 ASN 42 HA -0.03 0.01 0.34 -0.75 4.76 4.34 2yuzA12 ASN 42 HB2 -0.05 0.04 -0.31 -0.04 2.88 2.51 2yuzA12 ASN 42 HB3 -0.03 0.03 0.20 -0.04 2.79 2.95 2yuzA12 ASN 42 HD21 -0.06 0.01 -0.05 -0.04 7.03 6.90 2yuzA12 ASN 42 HD22 -0.04 0.13 0.12 -0.04 7.74 7.91 2yuzA12 GLY 43 H -0.02 0.05 -0.55 -0.55 8.43 7.36 2yuzA12 GLY 43 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.61 2yuzA12 GLY 43 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 2yuzA12 LEU 44 H -0.01 0.10 -0.19 -0.55 8.37 7.72 2yuzA12 LEU 44 HA -0.01 0.15 0.67 -0.75 4.35 4.40 2yuzA12 LEU 44 HB2 -0.02 0.01 -0.07 -0.04 1.64 1.52 2yuzA12 LEU 44 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.58 2yuzA12 LEU 44 HG -0.02 0.15 -0.84 -0.04 1.64 0.90 2yuzA12 LEU 44 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 2yuzA12 LEU 44 HD23 -0.01 -0.03 0.05 -0.04 0.89 0.86 2yuzA12 PRO 45 HA 0.03 0.12 0.53 -0.51 4.44 4.60 2yuzA12 PRO 45 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 2yuzA12 PRO 45 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 2yuzA12 PRO 45 HG2 0.01 0.00 0.12 -0.04 2.03 2.12 2yuzA12 PRO 45 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2yuzA12 PRO 45 HD2 -0.00 0.11 0.20 -0.04 3.68 3.95 2yuzA12 PRO 45 HD3 -0.00 0.15 0.13 -0.04 3.65 3.88 2yuzA12 VAL 46 H 0.08 0.47 0.36 -0.55 8.24 8.61 2yuzA12 VAL 46 HA 0.03 0.01 0.43 -0.75 4.13 3.85 2yuzA12 VAL 46 HB 0.15 -0.01 0.05 -0.04 2.12 2.26 2yuzA12 VAL 46 HG13 0.04 0.01 -0.23 -0.04 0.97 0.75 2yuzA12 VAL 46 HG23 0.12 0.01 -0.32 -0.04 0.95 0.72 2yuzA12 GLN 47 H 0.02 0.11 0.17 -0.55 8.47 8.23 2yuzA12 GLN 47 HA 0.03 0.09 0.67 -0.75 4.36 4.39 2yuzA12 GLN 47 HB2 0.01 -0.06 0.16 -0.04 2.15 2.22 2yuzA12 GLN 47 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 2yuzA12 GLN 47 HG2 0.01 0.00 0.01 -0.04 2.40 2.39 2yuzA12 GLN 47 HG3 0.01 0.14 0.01 -0.04 2.39 2.51 2yuzA12 GLN 47 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 2yuzA12 GLN 47 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 2yuzA12 GLU 48 H 0.03 0.14 0.20 -0.55 8.60 8.43 2yuzA12 GLU 48 HA 0.01 0.09 0.55 -0.75 4.29 4.18 2yuzA12 GLU 48 HB2 0.03 -0.02 0.16 -0.04 2.09 2.22 2yuzA12 GLU 48 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 2yuzA12 GLU 48 HG2 0.03 0.05 0.03 -0.04 2.34 2.40 2yuzA12 GLU 48 HG3 0.06 0.03 0.00 -0.04 2.34 2.39 2yuzA12 SER 49 H 0.00 0.47 0.33 -0.55 8.46 8.72 2yuzA12 SER 49 HA 0.01 0.14 0.56 -0.75 4.49 4.43 2yuzA12 SER 49 HB2 0.00 0.24 -0.21 -0.04 3.95 3.94 2yuzA12 SER 49 HB3 -0.00 -0.13 0.01 -0.04 3.93 3.78 2yuzA12 ASP 50 H 0.00 0.19 0.14 -0.55 8.40 8.19 2yuzA12 ASP 50 HA -0.00 0.09 0.29 -0.75 4.63 4.25 2yuzA12 ASP 50 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.68 2yuzA12 ASP 50 HB3 -0.00 0.05 0.07 -0.04 2.70 2.78 2yuzA12 ARG 51 H -0.00 -0.09 -0.73 -0.55 8.46 7.09 2yuzA12 ARG 51 HA -0.01 0.14 0.59 -0.75 4.34 4.30 2yuzA12 ARG 51 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.90 2yuzA12 ARG 51 HB3 -0.01 -0.09 0.03 -0.04 1.80 1.69 2yuzA12 ARG 51 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 2yuzA12 ARG 51 HG3 -0.00 -0.02 -0.07 -0.04 1.67 1.54 2yuzA12 ARG 51 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.19 2yuzA12 ARG 51 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 2yuzA12 LEU 52 H -0.01 0.03 0.03 -0.55 8.37 7.88 2yuzA12 LEU 52 HA -0.04 0.14 0.91 -0.75 4.35 4.60 2yuzA12 LEU 52 HB2 -0.02 -0.06 0.11 -0.04 1.64 1.63 2yuzA12 LEU 52 HB3 -0.01 -0.15 0.27 -0.04 1.64 1.71 2yuzA12 LEU 52 HG -0.07 0.10 -0.07 -0.04 1.64 1.56 2yuzA12 LEU 52 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2yuzA12 LEU 52 HD23 -0.08 -0.01 -0.27 -0.04 0.89 0.49 2yuzA12 LYS 53 H -0.05 0.36 0.21 -0.55 8.42 8.39 2yuzA12 LYS 53 HA -0.01 0.12 0.86 -0.75 4.32 4.53 2yuzA12 LYS 53 HB2 -0.02 0.09 -0.05 -0.04 1.87 1.85 2yuzA12 LYS 53 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 2yuzA12 LYS 53 HG2 -0.00 -0.02 -0.08 -0.04 1.46 1.32 2yuzA12 LYS 53 HG3 -0.00 0.03 -0.06 -0.04 1.46 1.38 2yuzA12 LYS 53 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.50 2yuzA12 LYS 53 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 2yuzA12 LYS 53 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2yuzA12 LYS 53 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2yuzA12 VAL 54 H 0.01 0.19 0.11 -0.55 8.24 7.99 2yuzA12 VAL 54 HA -0.06 0.16 1.07 -0.75 4.13 4.54 2yuzA12 VAL 54 HB 0.09 -0.03 0.19 -0.04 2.12 2.33 2yuzA12 VAL 54 HG13 0.30 0.06 -0.07 -0.04 0.97 1.22 2yuzA12 VAL 54 HG23 -0.08 -0.02 -0.18 -0.04 0.95 0.64 2yuzA12 VAL 55 H 0.01 0.23 0.11 -0.55 8.24 8.04 2yuzA12 VAL 55 HA 0.04 0.08 0.71 -0.75 4.13 4.22 2yuzA12 VAL 55 HB 0.02 -0.03 0.01 -0.04 2.12 2.08 2yuzA12 VAL 55 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2yuzA12 VAL 55 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 2yuzA12 GLN 56 H 0.05 0.17 0.22 -0.55 8.47 8.35 2yuzA12 GLN 56 HA 0.04 0.15 1.09 -0.75 4.36 4.89 2yuzA12 GLN 56 HB2 0.11 0.03 0.02 -0.04 2.15 2.26 2yuzA12 GLN 56 HB3 0.03 -0.03 0.06 -0.04 2.02 2.04 2yuzA12 GLN 56 HG2 -0.15 0.15 0.08 -0.04 2.40 2.44 2yuzA12 GLN 56 HG3 0.14 -0.04 0.03 -0.04 2.39 2.49 2yuzA12 GLN 56 HE21 -0.12 0.06 -0.19 -0.04 6.97 6.68 2yuzA12 GLN 56 HE22 0.03 -0.03 -0.27 -0.04 7.69 7.38 2yuzA12 LYS 57 H -0.10 0.74 0.34 -0.55 8.42 8.84 2yuzA12 LYS 57 HA -0.03 0.13 0.90 -0.75 4.32 4.57 2yuzA12 LYS 57 HB2 -0.03 -0.00 -0.10 -0.04 1.87 1.69 2yuzA12 LYS 57 HB3 -0.03 0.06 -0.06 -0.04 1.79 1.72 2yuzA12 LYS 57 HG2 -0.01 0.05 0.01 -0.04 1.46 1.46 2yuzA12 LYS 57 HG3 -0.01 -0.04 -0.29 -0.04 1.46 1.08 2yuzA12 LYS 57 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 2yuzA12 LYS 57 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 2yuzA12 LYS 57 HE2 -0.01 -0.01 -0.14 -0.04 2.99 2.79 2yuzA12 LYS 57 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 2yuzA12 GLY 58 H -0.03 0.13 0.11 -0.55 8.43 8.09 2yuzA12 GLY 58 HA2 -0.04 -0.04 0.37 -0.51 4.01 3.80 2yuzA12 GLY 58 HA3 -0.03 0.05 0.34 -0.51 4.01 3.86 2yuzA12 ARG 59 H -0.05 0.04 0.20 -0.55 8.46 8.09 2yuzA12 ARG 59 HA -0.05 0.01 0.25 -0.75 4.34 3.81 2yuzA12 ARG 59 HB2 -0.02 0.22 0.28 -0.04 1.90 2.34 2yuzA12 ARG 59 HB3 -0.01 -0.11 -0.03 -0.04 1.80 1.60 2yuzA12 ARG 59 HG2 -0.02 -0.17 -0.70 -0.04 1.67 0.73 2yuzA12 ARG 59 HG3 -0.03 0.17 0.03 -0.04 1.67 1.80 2yuzA12 ARG 59 HD2 -0.01 0.07 0.08 -0.04 3.22 3.32 2yuzA12 ARG 59 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.06 2yuzA12 ILE 60 H -0.20 0.55 -0.16 -0.55 8.25 7.90 2yuzA12 ILE 60 HA -0.08 0.20 0.82 -0.75 4.18 4.36 2yuzA12 ILE 60 HB -0.06 -0.13 -0.22 -0.04 1.89 1.44 2yuzA12 ILE 60 HG12 -0.03 -0.02 0.20 -0.04 1.49 1.60 2yuzA12 ILE 60 HG13 -0.04 0.21 -0.58 -0.04 1.21 0.75 2yuzA12 ILE 60 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.71 2yuzA12 ILE 60 HD13 -0.02 -0.05 -0.08 -0.04 0.88 0.69 2yuzA12 HIS 61 H -0.00 0.54 0.27 -0.55 8.41 8.68 2yuzA12 HIS 61 HA 0.09 0.14 1.11 -0.75 4.63 5.22 2yuzA12 HIS 61 HB2 -0.40 -0.05 0.08 -0.04 3.26 2.86 2yuzA12 HIS 61 HB3 0.12 0.06 -0.05 -0.04 3.20 3.28 2yuzA12 HIS 61 HD2 0.18 0.03 -0.01 -0.04 6.97 7.13 2yuzA12 HIS 61 HE1 0.09 0.08 -0.01 -0.04 7.75 7.87 2yuzA12 LYS 62 H 0.19 0.53 0.32 -0.55 8.42 8.91 2yuzA12 LYS 62 HA 0.15 0.32 1.14 -0.75 4.32 5.18 2yuzA12 LYS 62 HB2 0.04 -0.05 -0.10 -0.04 1.87 1.72 2yuzA12 LYS 62 HB3 0.04 0.02 0.03 -0.04 1.79 1.83 2yuzA12 LYS 62 HG2 -0.04 -0.00 -0.17 -0.04 1.46 1.21 2yuzA12 LYS 62 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.29 2yuzA12 LYS 62 HD2 -0.01 -0.04 -0.12 -0.04 1.69 1.49 2yuzA12 LYS 62 HD3 -0.03 0.02 -0.12 -0.04 1.68 1.51 2yuzA12 LYS 62 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.85 2yuzA12 LYS 62 HE3 0.00 -0.01 -0.11 -0.04 2.99 2.83 2yuzA12 LEU 63 H -0.16 0.41 0.25 -0.55 8.37 8.32 2yuzA12 LEU 63 HA -0.26 0.13 0.92 -0.75 4.35 4.38 2yuzA12 LEU 63 HB2 -1.31 0.04 -0.19 -0.04 1.64 0.13 2yuzA12 LEU 63 HB3 -1.63 0.01 0.02 -0.04 1.64 -0.00 2yuzA12 LEU 63 HG -0.50 0.07 -0.13 -0.04 1.64 1.04 2yuzA12 LEU 63 HD13 -1.28 -0.01 -0.15 -0.04 0.93 -0.56 2yuzA12 LEU 63 HD23 -0.43 -0.02 -0.46 -0.04 0.89 -0.07 2yuzA12 VAL 64 H -0.18 0.52 0.26 -0.55 8.24 8.30 2yuzA12 VAL 64 HA -0.17 0.12 0.59 -0.75 4.13 3.92 2yuzA12 VAL 64 HB -0.08 0.22 0.08 -0.04 2.12 2.30 2yuzA12 VAL 64 HG13 -0.08 -0.04 -0.19 -0.04 0.97 0.62 2yuzA12 VAL 64 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.85 2yuzA12 ILE 65 H -0.09 0.27 0.08 -0.55 8.25 7.96 2yuzA12 ILE 65 HA -0.05 0.17 0.95 -0.75 4.18 4.50 2yuzA12 ILE 65 HB -0.04 -0.11 -0.04 -0.04 1.89 1.67 2yuzA12 ILE 65 HG12 -0.03 0.05 -0.18 -0.04 1.49 1.29 2yuzA12 ILE 65 HG13 -0.09 -0.04 -0.35 -0.04 1.21 0.69 2yuzA12 ILE 65 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.67 2yuzA12 ILE 65 HD13 0.06 0.01 -0.11 -0.04 0.88 0.80 2yuzA12 ALA 66 H -0.03 0.22 0.07 -0.55 8.40 8.12 2yuzA12 ALA 66 HA -0.02 0.08 0.44 -0.75 4.34 4.08 2yuzA12 ALA 66 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.52 2yuzA12 ASN 67 H -0.01 0.04 -0.06 -0.55 8.53 7.95 2yuzA12 ASN 67 HA -0.01 0.47 0.85 -0.75 4.76 5.31 2yuzA12 ASN 67 HB2 -0.00 -0.10 0.06 -0.04 2.88 2.79 2yuzA12 ASN 67 HB3 -0.01 0.03 -0.00 -0.04 2.79 2.77 2yuzA12 ASN 67 HD21 -0.01 0.07 0.01 -0.04 7.03 7.07 2yuzA12 ASN 67 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 2yuzA12 ALA 68 H -0.01 0.78 -0.06 -0.55 8.40 8.57 2yuzA12 ALA 68 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 2yuzA12 ALA 68 HB3 -0.00 0.00 0.01 -0.04 1.41 1.37 2yuzA12 LEU 69 H 0.01 0.20 0.31 -0.55 8.37 8.35 2yuzA12 LEU 69 HA -0.00 0.16 0.71 -0.75 4.35 4.47 2yuzA12 LEU 69 HB2 0.01 -0.02 0.13 -0.04 1.64 1.71 2yuzA12 LEU 69 HB3 -0.00 -0.07 0.09 -0.04 1.64 1.62 2yuzA12 LEU 69 HG 0.00 0.28 0.01 -0.04 1.64 1.89 2yuzA12 LEU 69 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 2yuzA12 LEU 69 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 2yuzA12 THR 70 H -0.01 0.20 0.15 -0.55 8.28 8.08 2yuzA12 THR 70 HA -0.02 0.08 0.29 -0.75 4.39 3.98 2yuzA12 THR 70 HB -0.01 0.01 0.03 -0.04 4.32 4.30 2yuzA12 THR 70 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.16 2yuzA12 GLU 71 H -0.01 0.00 -0.39 -0.55 8.60 7.66 2yuzA12 GLU 71 HA -0.02 0.11 0.32 -0.75 4.29 3.95 2yuzA12 GLU 71 HB2 -0.02 0.07 -0.02 -0.04 2.09 2.08 2yuzA12 GLU 71 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.96 2yuzA12 GLU 71 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.28 2yuzA12 GLU 71 HG3 0.00 -0.19 -0.08 -0.04 2.34 2.03 2yuzA12 ASP 72 H 0.02 0.35 -0.33 -0.55 8.40 7.89 2yuzA12 ASP 72 HA 0.07 -0.03 0.20 -0.75 4.63 4.12 2yuzA12 ASP 72 HB2 0.19 -0.07 -0.02 -0.04 2.71 2.78 2yuzA12 ASP 72 HB3 0.06 -0.07 0.09 -0.04 2.70 2.75 2yuzA12 GLU 73 H 0.01 0.44 -0.67 -0.55 8.60 7.83 2yuzA12 GLU 73 HA 0.06 -0.11 0.25 -0.75 4.29 3.73 2yuzA12 GLU 73 HB2 -0.05 0.03 0.13 -0.04 2.09 2.17 2yuzA12 GLU 73 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 2yuzA12 GLU 73 HG2 -0.05 0.09 -0.00 -0.04 2.34 2.35 2yuzA12 GLU 73 HG3 -0.12 -0.24 0.06 -0.04 2.34 2.00 2yuzA12 GLY 74 H 0.07 0.14 0.09 -0.55 8.43 8.19 2yuzA12 GLY 74 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 2yuzA12 GLY 74 HA3 -0.04 0.09 0.64 -0.51 4.01 4.20 2yuzA12 ASP 75 H -0.08 0.14 0.13 -0.55 8.40 8.05 2yuzA12 ASP 75 HA 0.12 0.25 0.91 -0.75 4.63 5.15 2yuzA12 ASP 75 HB2 0.05 0.05 0.04 -0.04 2.71 2.81 2yuzA12 ASP 75 HB3 0.04 0.07 -0.07 -0.04 2.70 2.70 2yuzA12 TYR 76 H 0.33 0.46 0.20 -0.55 8.29 8.73 2yuzA12 TYR 76 HA 0.13 0.12 0.83 -0.75 4.56 4.89 2yuzA12 TYR 76 HB2 0.15 0.02 0.06 -0.04 3.06 3.25 2yuzA12 TYR 76 HB3 0.30 0.00 -0.08 -0.04 2.98 3.16 2yuzA12 TYR 76 HD2 0.12 -0.02 -0.14 -0.04 7.15 7.07 2yuzA12 TYR 76 HE2 -0.01 0.06 -0.11 -0.04 6.85 6.75 2yuzA12 VAL 77 H 0.20 0.64 0.41 -0.55 8.24 8.94 2yuzA12 VAL 77 HA 0.12 0.46 0.95 -0.75 4.13 4.91 2yuzA12 VAL 77 HB 0.04 -0.00 0.04 -0.04 2.12 2.16 2yuzA12 VAL 77 HG13 -0.00 -0.03 -0.19 -0.04 0.97 0.72 2yuzA12 VAL 77 HG23 0.05 0.00 -0.36 -0.04 0.95 0.60 2yuzA12 PHE 78 H 0.07 0.25 0.25 -0.55 8.34 8.36 2yuzA12 PHE 78 HA -0.40 0.20 0.96 -0.75 4.62 4.62 2yuzA12 PHE 78 HB2 -0.88 0.02 -0.03 -0.04 3.15 2.22 2yuzA12 PHE 78 HB3 -0.35 -0.06 0.10 -0.04 3.06 2.70 2yuzA12 PHE 78 HD2 -1.02 -0.01 -0.22 -0.04 7.28 5.98 2yuzA12 PHE 78 HE2 -0.55 -0.03 -0.21 -0.04 7.38 6.55 2yuzA12 PHE 78 HZ -0.86 0.03 -0.19 -0.04 7.32 6.27 2yuzA12 ALA 79 H -1.38 0.55 0.24 -0.55 8.40 7.27 2yuzA12 ALA 79 HA -0.51 0.31 0.76 -0.75 4.34 4.14 2yuzA12 ALA 79 HB3 -0.26 -0.01 -0.08 -0.04 1.41 1.02 2yuzA12 PRO 80 HA -0.32 0.04 0.56 -0.51 4.44 4.20 2yuzA12 PRO 80 HB2 0.18 -0.19 0.03 -0.04 2.28 2.27 2yuzA12 PRO 80 HB3 0.13 0.09 0.03 -0.04 2.02 2.23 2yuzA12 PRO 80 HG2 0.07 -0.01 0.06 -0.04 2.03 2.11 2yuzA12 PRO 80 HG3 0.05 0.02 -0.02 -0.04 2.03 2.04 2yuzA12 PRO 80 HD2 -0.24 0.35 0.17 -0.04 3.68 3.93 2yuzA12 PRO 80 HD3 -0.37 0.08 -0.05 -0.04 3.65 3.27 2yuzA12 ASP 81 H -0.04 0.52 0.36 -0.55 8.40 8.69 2yuzA12 ASP 81 HA -0.07 0.17 0.52 -0.75 4.63 4.50 2yuzA12 ASP 81 HB2 0.00 0.11 0.06 -0.04 2.71 2.84 2yuzA12 ASP 81 HB3 -0.02 -0.01 0.16 -0.04 2.70 2.78 2yuzA12 ALA 82 H 0.03 -0.13 -0.71 -0.55 8.40 7.04 2yuzA12 ALA 82 HA -0.17 0.24 0.88 -0.75 4.34 4.53 2yuzA12 ALA 82 HB3 -0.13 -0.01 -0.06 -0.04 1.41 1.16 2yuzA12 TYR 83 H 0.13 0.00 -0.03 -0.55 8.29 7.84 2yuzA12 TYR 83 HA -0.03 0.24 0.83 -0.75 4.56 4.85 2yuzA12 TYR 83 HB2 -0.03 -0.04 -0.00 -0.04 3.06 2.95 2yuzA12 TYR 83 HB3 -0.02 -0.02 0.10 -0.04 2.98 3.00 2yuzA12 TYR 83 HD2 -0.00 -0.02 -0.09 -0.04 7.15 7.00 2yuzA12 TYR 83 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.68 2yuzA12 ASN 84 H 0.11 0.13 0.06 -0.55 8.53 8.28 2yuzA12 ASN 84 HA -0.02 0.30 0.84 -0.75 4.76 5.13 2yuzA12 ASN 84 HB2 -0.01 0.02 0.18 -0.04 2.88 3.03 2yuzA12 ASN 84 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.77 2yuzA12 ASN 84 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 2yuzA12 ASN 84 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 2yuzA12 VAL 85 H 0.02 0.03 -0.37 -0.55 8.24 7.38 2yuzA12 VAL 85 HA -0.01 0.15 0.64 -0.75 4.13 4.15 2yuzA12 VAL 85 HB -0.02 -0.04 0.01 -0.04 2.12 2.03 2yuzA12 VAL 85 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 2yuzA12 VAL 85 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.86 2yuzA12 THR 86 H -0.01 0.16 0.13 -0.55 8.28 8.01 2yuzA12 THR 86 HA -0.05 0.49 0.92 -0.75 4.39 5.00 2yuzA12 THR 86 HB -0.01 -0.03 -0.08 -0.04 4.32 4.16 2yuzA12 THR 86 HG23 -0.04 0.08 -0.18 -0.04 1.22 1.03 2yuzA12 LEU 87 H 0.03 0.32 0.19 -0.55 8.37 8.36 2yuzA12 LEU 87 HA 0.02 0.24 0.94 -0.75 4.35 4.81 2yuzA12 LEU 87 HB2 0.05 -0.12 0.21 -0.04 1.64 1.74 2yuzA12 LEU 87 HB3 0.02 0.06 0.07 -0.04 1.64 1.74 2yuzA12 LEU 87 HG 0.01 0.08 -0.06 -0.04 1.64 1.62 2yuzA12 LEU 87 HD13 0.14 -0.00 -0.25 -0.04 0.93 0.78 2yuzA12 LEU 87 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 2yuzA12 PRO 88 HA 0.07 0.07 0.47 -0.51 4.44 4.53 2yuzA12 PRO 88 HB2 0.04 0.01 -0.05 -0.04 2.28 2.23 2yuzA12 PRO 88 HB3 0.03 0.00 0.05 -0.04 2.02 2.07 2yuzA12 PRO 88 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 2yuzA12 PRO 88 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 2yuzA12 PRO 88 HD2 0.02 0.05 0.33 -0.04 3.68 4.04 2yuzA12 PRO 88 HD3 0.02 0.30 0.14 -0.04 3.65 4.06 2yuzA12 ALA 89 H 0.12 0.28 0.25 -0.55 8.40 8.50 2yuzA12 ALA 89 HA 0.08 0.11 0.66 -0.75 4.34 4.44 2yuzA12 ALA 89 HB3 0.16 0.03 -0.12 -0.04 1.41 1.44 2yuzA12 LYS 90 H 0.08 0.13 0.07 -0.55 8.42 8.14 2yuzA12 LYS 90 HA 0.11 0.18 0.84 -0.75 4.32 4.69 2yuzA12 LYS 90 HB2 0.06 -0.05 0.15 -0.04 1.87 1.98 2yuzA12 LYS 90 HB3 0.07 0.05 0.01 -0.04 1.79 1.88 2yuzA12 LYS 90 HG2 0.06 0.07 0.09 -0.04 1.46 1.64 2yuzA12 LYS 90 HG3 0.06 -0.02 -0.04 -0.04 1.46 1.41 2yuzA12 LYS 90 HD2 0.04 -0.02 0.02 -0.04 1.69 1.68 2yuzA12 LYS 90 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 2yuzA12 LYS 90 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 2yuzA12 LYS 90 HE3 0.03 -0.00 0.00 -0.04 2.99 2.97 2yuzA12 VAL 91 H 0.13 0.35 0.32 -0.55 8.24 8.49 2yuzA12 VAL 91 HA 0.10 0.30 0.87 -0.75 4.13 4.65 2yuzA12 VAL 91 HB 0.20 -0.02 -0.06 -0.04 2.12 2.21 2yuzA12 VAL 91 HG13 0.03 0.04 -0.03 -0.04 0.97 0.97 2yuzA12 VAL 91 HG23 0.32 0.04 -0.18 -0.04 0.95 1.09 2yuzA12 HIS 92 H 0.12 0.42 0.26 -0.55 8.41 8.66 2yuzA12 HIS 92 HA 0.04 0.08 0.69 -0.75 4.63 4.69 2yuzA12 HIS 92 HB2 0.03 0.08 -0.23 -0.04 3.26 3.10 2yuzA12 HIS 92 HB3 0.02 -0.05 -0.00 -0.04 3.20 3.12 2yuzA12 HIS 92 HD2 0.01 -0.06 -0.43 -0.04 6.97 6.45 2yuzA12 HIS 92 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 2yuzA12 VAL 93 H -0.39 0.19 0.14 -0.55 8.24 7.64 2yuzA12 VAL 93 HA 0.01 0.28 0.97 -0.75 4.13 4.64 2yuzA12 VAL 93 HB -0.03 -0.01 -0.14 -0.04 2.12 1.90 2yuzA12 VAL 93 HG13 -0.10 0.02 0.01 -0.04 0.97 0.86 2yuzA12 VAL 93 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.65 2yuzA12 ILE 94 H 0.04 0.31 0.29 -0.55 8.25 8.34 2yuzA12 ILE 94 HA 0.07 0.10 0.69 -0.75 4.18 4.30 2yuzA12 ILE 94 HB 0.04 -0.18 0.18 -0.04 1.89 1.88 2yuzA12 ILE 94 HG12 0.12 0.01 -0.08 -0.04 1.49 1.50 2yuzA12 ILE 94 HG13 0.12 0.16 -0.07 -0.04 1.21 1.38 2yuzA12 ILE 94 HG23 0.04 0.01 0.02 -0.04 0.93 0.96 2yuzA12 ILE 94 HD13 0.04 -0.02 -0.22 -0.04 0.88 0.63 2yuzA12 SER 95 H 0.03 0.14 0.22 -0.55 8.46 8.30 2yuzA12 SER 95 HA 0.00 0.18 0.90 -0.75 4.49 4.81 2yuzA12 SER 95 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 2yuzA12 SER 95 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 2yuzA12 GLY 96 H 0.00 0.19 0.18 -0.55 8.43 8.25 2yuzA12 GLY 96 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 2yuzA12 GLY 96 HA3 0.01 0.14 0.46 -0.51 4.01 4.12 2yuzA12 PRO 97 HA 0.00 0.03 0.47 -0.51 4.44 4.44 2yuzA12 PRO 97 HB2 0.00 0.02 -0.02 -0.04 2.28 2.25 2yuzA12 PRO 97 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2yuzA12 PRO 97 HG2 0.00 0.03 0.16 -0.04 2.03 2.18 2yuzA12 PRO 97 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2yuzA12 PRO 97 HD2 0.01 0.13 0.23 -0.04 3.68 4.01 2yuzA12 PRO 97 HD3 0.00 0.12 0.17 -0.04 3.65 3.90 2yuzA12 SER 98 H 0.00 0.16 0.17 -0.55 8.46 8.25 2yuzA12 SER 98 HA 0.00 0.13 0.81 -0.75 4.49 4.68 2yuzA12 SER 98 HB2 -0.00 -0.04 0.19 -0.04 3.95 4.06 2yuzA12 SER 98 HB3 -0.00 0.07 -0.01 -0.04 3.93 3.95 2yuzA12 SER 99 H 0.00 0.23 0.07 -0.55 8.46 8.21 2yuzA12 SER 99 HA 0.00 0.09 0.47 -0.75 4.49 4.30 2yuzA12 SER 99 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2yuzA12 SER 99 HB3 0.00 0.01 -0.05 -0.04 3.93 3.86 2yuzA12 GLY 100 H 0.00 0.08 -0.06 -0.55 8.43 7.90 2yuzA12 GLY 100 HA2 -0.00 0.29 0.72 -0.51 4.01 4.52 2yuzA12 GLY 100 HA3 -0.00 0.04 0.13 -0.51 4.01 3.67