============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 3 1.000 2.607 25.962 4.066 -99.200 -91.000 TYR 19 0.840 0.876 4.897 -6.199 -99.200 -91.000 PHE 39 1.000 -1.422 3.425 4.226 -99.200 -91.000 PHE 42 1.000 0.510 -5.250 6.473 -99.200 -91.000 PHE 63 1.000 -4.273 -3.331 8.143 -99.200 -91.000 PHE 65 1.000 -4.034 -6.475 3.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yvcA9 MET 1 HA 0.04 -0.08 0.13 -0.75 4.52 3.86 1yvcA9 MET 1 HB2 0.02 0.05 -0.07 -0.04 2.15 2.11 1yvcA9 MET 1 HB3 0.03 -0.14 0.05 -0.04 2.03 1.92 1yvcA9 MET 1 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 1yvcA9 MET 1 HG3 0.01 -0.01 0.03 -0.04 2.56 2.55 1yvcA9 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1yvcA9 ALA 2 H 0.05 0.02 -0.06 -0.55 8.40 7.86 1yvcA9 ALA 2 HA 0.03 0.56 0.26 -0.75 4.34 4.44 1yvcA9 ALA 2 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 1yvcA9 PHE 3 H 0.17 -0.02 -0.39 -0.55 8.34 7.55 1yvcA9 PHE 3 HA -0.00 0.19 0.52 -0.75 4.62 4.57 1yvcA9 PHE 3 HB2 -0.00 0.10 -0.03 -0.04 3.15 3.17 1yvcA9 PHE 3 HB3 -0.00 -0.08 0.17 -0.04 3.06 3.10 1yvcA9 PHE 3 HD2 -0.00 0.02 0.02 -0.04 7.28 7.28 1yvcA9 PHE 3 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.32 1yvcA9 PHE 3 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1yvcA9 GLY 4 H -0.08 0.62 -0.18 -0.55 8.43 8.25 1yvcA9 GLY 4 HA2 -0.13 0.02 0.32 -0.51 4.01 3.71 1yvcA9 GLY 4 HA3 -0.15 0.09 0.55 -0.51 4.01 3.99 1yvcA9 LYS 5 H 0.01 0.29 -0.15 -0.55 8.42 8.01 1yvcA9 LYS 5 HA -0.01 0.15 0.57 -0.75 4.32 4.27 1yvcA9 LYS 5 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 1yvcA9 LYS 5 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 1yvcA9 LYS 5 HG2 0.01 -0.04 -0.26 -0.04 1.46 1.13 1yvcA9 LYS 5 HG3 0.00 0.00 -0.02 -0.04 1.46 1.41 1yvcA9 LYS 5 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1yvcA9 LYS 5 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1yvcA9 LYS 5 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.88 1yvcA9 LYS 5 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1yvcA9 PRO 6 HA 0.01 0.06 0.45 -0.51 4.44 4.45 1yvcA9 PRO 6 HB2 0.03 -0.11 -0.04 -0.04 2.28 2.12 1yvcA9 PRO 6 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1yvcA9 PRO 6 HG2 0.06 0.04 0.02 -0.04 2.03 2.11 1yvcA9 PRO 6 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 1yvcA9 PRO 6 HD2 0.07 0.01 -0.20 -0.04 3.68 3.51 1yvcA9 PRO 6 HD3 0.05 0.10 0.10 -0.04 3.65 3.86 1yvcA9 ALA 7 H 0.01 0.09 0.12 -0.55 8.40 8.07 1yvcA9 ALA 7 HA 0.00 -0.02 0.39 -0.75 4.34 3.95 1yvcA9 ALA 7 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1yvcA9 MET 8 H -0.01 0.07 0.01 -0.55 8.47 8.00 1yvcA9 MET 8 HA -0.01 0.30 0.59 -0.75 4.52 4.64 1yvcA9 MET 8 HB2 -0.01 0.10 -0.00 -0.04 2.15 2.20 1yvcA9 MET 8 HB3 -0.01 -0.06 0.08 -0.04 2.03 2.00 1yvcA9 MET 8 HG2 -0.01 -0.03 0.05 -0.04 2.63 2.60 1yvcA9 MET 8 HG3 -0.01 -0.05 0.15 -0.04 2.56 2.60 1yvcA9 MET 8 HE3 -0.01 0.06 -0.03 -0.04 2.10 2.08 1yvcA9 LYS 9 H -0.02 0.09 -0.68 -0.55 8.42 7.26 1yvcA9 LYS 9 HA -0.03 0.06 0.48 -0.75 4.32 4.08 1yvcA9 LYS 9 HB2 -0.03 0.03 0.09 -0.04 1.87 1.92 1yvcA9 LYS 9 HB3 -0.05 0.14 0.02 -0.04 1.79 1.86 1yvcA9 LYS 9 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 1yvcA9 LYS 9 HG3 -0.01 -0.16 -0.02 -0.04 1.46 1.23 1yvcA9 LYS 9 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.63 1yvcA9 LYS 9 HD3 -0.02 0.10 -0.01 -0.04 1.68 1.71 1yvcA9 LYS 9 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1yvcA9 LYS 9 HE3 -0.01 -0.07 0.00 -0.04 2.99 2.88 1yvcA9 ASN 10 H -0.03 0.25 0.21 -0.55 8.53 8.41 1yvcA9 ASN 10 HA -0.04 0.14 0.48 -0.75 4.76 4.59 1yvcA9 ASN 10 HB2 -0.01 -0.00 0.20 -0.04 2.88 3.03 1yvcA9 ASN 10 HB3 -0.02 0.04 0.09 -0.04 2.79 2.86 1yvcA9 ASN 10 HD21 -0.01 0.02 0.10 -0.04 7.03 7.10 1yvcA9 ASN 10 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.67 1yvcA9 VAL 11 H -0.10 0.35 -1.06 -0.55 8.24 6.88 1yvcA9 VAL 11 HA -0.38 0.13 0.69 -0.75 4.13 3.81 1yvcA9 VAL 11 HB -0.12 -0.07 -0.08 -0.04 2.12 1.81 1yvcA9 VAL 11 HG13 -0.27 0.00 -0.18 -0.04 0.97 0.47 1yvcA9 VAL 11 HG23 -0.13 -0.01 -0.29 -0.04 0.95 0.49 1yvcA9 PRO 12 HA -0.14 0.12 0.42 -0.51 4.44 4.33 1yvcA9 PRO 12 HB2 -0.21 -0.04 -0.12 -0.04 2.28 1.86 1yvcA9 PRO 12 HB3 -0.13 0.03 -0.01 -0.04 2.02 1.86 1yvcA9 PRO 12 HG2 -0.10 0.16 0.05 -0.04 2.03 2.10 1yvcA9 PRO 12 HG3 -0.11 0.10 0.00 -0.04 2.03 1.98 1yvcA9 PRO 12 HD2 -0.83 -0.02 0.15 -0.04 3.68 2.95 1yvcA9 PRO 12 HD3 -0.36 0.23 0.08 -0.04 3.65 3.56 1yvcA9 VAL 13 H -0.39 0.10 -0.12 -0.55 8.24 7.29 1yvcA9 VAL 13 HA -0.20 0.03 0.26 -0.75 4.13 3.47 1yvcA9 VAL 13 HB 0.03 -0.01 -0.19 -0.04 2.12 1.91 1yvcA9 VAL 13 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 1yvcA9 VAL 13 HG23 -0.30 -0.00 -0.06 -0.04 0.95 0.54 1yvcA9 GLU 14 H 0.25 0.14 0.10 -0.55 8.60 8.54 1yvcA9 GLU 14 HA 0.04 0.18 0.82 -0.75 4.29 4.57 1yvcA9 GLU 14 HB2 0.18 0.07 0.05 -0.04 2.09 2.36 1yvcA9 GLU 14 HB3 0.12 -0.09 0.03 -0.04 1.99 2.00 1yvcA9 GLU 14 HG2 0.04 0.05 -0.03 -0.04 2.34 2.36 1yvcA9 GLU 14 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.29 1yvcA9 ALA 15 H 0.04 0.20 0.04 -0.55 8.40 8.13 1yvcA9 ALA 15 HA 0.08 0.09 0.32 -0.75 4.34 4.07 1yvcA9 ALA 15 HB3 0.04 0.01 0.01 -0.04 1.41 1.44 1yvcA9 GLY 16 H 0.06 0.64 0.38 -0.55 8.43 8.96 1yvcA9 GLY 16 HA2 0.02 -0.02 0.35 -0.51 4.01 3.86 1yvcA9 GLY 16 HA3 0.02 0.16 0.87 -0.51 4.01 4.55 1yvcA9 LYS 17 H 0.03 0.40 0.01 -0.55 8.42 8.30 1yvcA9 LYS 17 HA -0.08 0.18 0.91 -0.75 4.32 4.57 1yvcA9 LYS 17 HB2 -0.08 0.02 0.06 -0.04 1.87 1.82 1yvcA9 LYS 17 HB3 -0.33 0.03 0.11 -0.04 1.79 1.56 1yvcA9 LYS 17 HG2 -0.07 0.04 -0.04 -0.04 1.46 1.34 1yvcA9 LYS 17 HG3 -0.03 -0.01 -0.16 -0.04 1.46 1.22 1yvcA9 LYS 17 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.58 1yvcA9 LYS 17 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1yvcA9 LYS 17 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.87 1yvcA9 LYS 17 HE3 -0.27 0.05 0.04 -0.04 2.99 2.77 1yvcA9 GLU 18 H -0.24 0.17 0.20 -0.55 8.60 8.19 1yvcA9 GLU 18 HA -0.05 0.29 1.23 -0.75 4.29 5.02 1yvcA9 GLU 18 HB2 -0.03 -0.01 -0.33 -0.04 2.09 1.68 1yvcA9 GLU 18 HB3 -0.04 -0.03 -0.18 -0.04 1.99 1.71 1yvcA9 GLU 18 HG2 -0.11 -0.01 -0.13 -0.04 2.34 2.05 1yvcA9 GLU 18 HG3 -0.05 0.02 -0.10 -0.04 2.34 2.17 1yvcA9 TYR 19 H 0.10 0.77 0.35 -0.55 8.29 8.96 1yvcA9 TYR 19 HA 0.01 0.15 0.77 -0.75 4.56 4.74 1yvcA9 TYR 19 HB2 0.02 -0.05 -0.04 -0.04 3.06 2.96 1yvcA9 TYR 19 HB3 0.01 0.04 -0.03 -0.04 2.98 2.96 1yvcA9 TYR 19 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.05 1yvcA9 TYR 19 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 1yvcA9 GLU 20 H 0.12 0.19 0.10 -0.55 8.60 8.46 1yvcA9 GLU 20 HA 0.06 0.09 0.70 -0.75 4.29 4.38 1yvcA9 GLU 20 HB2 0.03 -0.02 0.03 -0.04 2.09 2.09 1yvcA9 GLU 20 HB3 0.05 -0.01 0.15 -0.04 1.99 2.14 1yvcA9 GLU 20 HG2 0.03 0.00 -0.37 -0.04 2.34 1.96 1yvcA9 GLU 20 HG3 0.03 0.07 -0.24 -0.04 2.34 2.16 1yvcA9 VAL 21 H 0.05 0.73 0.27 -0.55 8.24 8.74 1yvcA9 VAL 21 HA 0.03 0.18 0.85 -0.75 4.13 4.44 1yvcA9 VAL 21 HB 0.01 -0.07 0.05 -0.04 2.12 2.07 1yvcA9 VAL 21 HG13 0.06 0.00 -0.33 -0.04 0.97 0.67 1yvcA9 VAL 21 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 1yvcA9 THR 22 H 0.00 0.14 0.24 -0.55 8.28 8.11 1yvcA9 THR 22 HA 0.00 0.26 0.97 -0.75 4.39 4.87 1yvcA9 THR 22 HB -0.01 -0.05 0.11 -0.04 4.32 4.34 1yvcA9 THR 22 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.10 1yvcA9 ILE 23 H -0.00 0.47 0.04 -0.55 8.25 8.21 1yvcA9 ILE 23 HA -0.02 0.27 0.83 -0.75 4.18 4.50 1yvcA9 ILE 23 HB -0.00 0.20 0.19 -0.04 1.89 2.23 1yvcA9 ILE 23 HG12 0.01 0.09 -0.07 -0.04 1.49 1.48 1yvcA9 ILE 23 HG13 0.01 -0.19 -0.04 -0.04 1.21 0.96 1yvcA9 ILE 23 HG23 -0.00 -0.04 -0.18 -0.04 0.93 0.66 1yvcA9 ILE 23 HD13 0.00 0.02 -0.33 -0.04 0.88 0.54 1yvcA9 GLU 24 H -0.03 0.28 -0.26 -0.55 8.60 8.05 1yvcA9 GLU 24 HA -0.01 0.05 0.43 -0.75 4.29 4.00 1yvcA9 GLU 24 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 1yvcA9 GLU 24 HB3 -0.03 0.05 0.03 -0.04 1.99 2.00 1yvcA9 GLU 24 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 1yvcA9 GLU 24 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 1yvcA9 ASP 25 H -0.04 0.17 -0.41 -0.55 8.40 7.58 1yvcA9 ASP 25 HA -0.02 0.18 0.85 -0.75 4.63 4.88 1yvcA9 ASP 25 HB2 -0.05 0.03 -0.26 -0.04 2.71 2.39 1yvcA9 ASP 25 HB3 -0.07 -0.01 -0.03 -0.04 2.70 2.55 1yvcA9 MET 26 H -0.02 0.27 0.16 -0.55 8.47 8.34 1yvcA9 MET 26 HA -0.00 0.02 1.02 -0.75 4.52 4.81 1yvcA9 MET 26 HB2 0.00 0.01 -0.04 -0.04 2.15 2.09 1yvcA9 MET 26 HB3 0.02 0.01 0.03 -0.04 2.03 2.04 1yvcA9 MET 26 HG2 0.00 0.06 -0.32 -0.04 2.63 2.32 1yvcA9 MET 26 HG3 -0.00 -0.00 -0.25 -0.04 2.56 2.27 1yvcA9 MET 26 HE3 0.02 0.02 -0.46 -0.04 2.10 1.64 1yvcA9 GLY 27 H 0.04 0.84 0.20 -0.55 8.43 8.97 1yvcA9 GLY 27 HA2 0.05 0.16 0.49 -0.51 4.01 4.20 1yvcA9 GLY 27 HA3 0.09 -0.01 0.25 -0.51 4.01 3.82 1yvcA9 LYS 28 H 0.03 -0.03 0.14 -0.55 8.42 8.01 1yvcA9 LYS 28 HA 0.01 0.21 0.54 -0.75 4.32 4.33 1yvcA9 LYS 28 HB2 0.01 0.11 -0.32 -0.04 1.87 1.62 1yvcA9 LYS 28 HB3 0.01 -0.09 0.01 -0.04 1.79 1.69 1yvcA9 LYS 28 HG2 0.01 -0.01 0.21 -0.04 1.46 1.62 1yvcA9 LYS 28 HG3 0.00 0.07 0.13 -0.04 1.46 1.62 1yvcA9 LYS 28 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1yvcA9 LYS 28 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 1yvcA9 LYS 28 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 1yvcA9 LYS 28 HE3 -0.00 0.02 0.03 -0.04 2.99 3.01 1yvcA9 GLY 29 H 0.02 0.02 0.03 -0.55 8.43 7.95 1yvcA9 GLY 29 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 1yvcA9 GLY 29 HA3 0.01 0.29 0.91 -0.51 4.01 4.71 1yvcA9 GLY 30 H 0.02 0.04 -0.12 -0.55 8.43 7.83 1yvcA9 GLY 30 HA2 0.02 0.27 0.85 -0.51 4.01 4.64 1yvcA9 GLY 30 HA3 0.02 0.05 0.30 -0.51 4.01 3.88 1yvcA9 ASP 31 H 0.04 -0.12 0.09 -0.55 8.40 7.86 1yvcA9 ASP 31 HA 0.08 0.23 0.75 -0.75 4.63 4.94 1yvcA9 ASP 31 HB2 0.17 0.06 -0.06 -0.04 2.71 2.84 1yvcA9 ASP 31 HB3 0.09 0.08 0.05 -0.04 2.70 2.87 1yvcA9 GLY 32 H 0.08 0.76 0.32 -0.55 8.43 9.04 1yvcA9 GLY 32 HA2 0.01 0.05 1.09 -0.51 4.01 4.65 1yvcA9 GLY 32 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 1yvcA9 ILE 33 H -0.06 0.92 0.21 -0.55 8.25 8.77 1yvcA9 ILE 33 HA -0.29 0.19 0.97 -0.75 4.18 4.30 1yvcA9 ILE 33 HB -0.14 -0.05 -0.05 -0.04 1.89 1.60 1yvcA9 ILE 33 HG12 -0.30 0.04 -0.17 -0.04 1.49 1.02 1yvcA9 ILE 33 HG13 -0.75 0.02 -0.19 -0.04 1.21 0.26 1yvcA9 ILE 33 HG23 -0.27 -0.00 -0.21 -0.04 0.93 0.40 1yvcA9 ILE 33 HD13 -0.01 -0.04 -0.55 -0.04 0.88 0.23 1yvcA9 ALA 34 H -0.14 0.68 0.27 -0.55 8.40 8.67 1yvcA9 ALA 34 HA -0.06 0.39 1.02 -0.75 4.34 4.94 1yvcA9 ALA 34 HB3 -0.02 -0.03 -0.00 -0.04 1.41 1.32 1yvcA9 ARG 35 H -0.04 0.21 0.19 -0.55 8.46 8.27 1yvcA9 ARG 35 HA -0.07 0.48 0.99 -0.75 4.34 4.99 1yvcA9 ARG 35 HB2 -0.06 0.01 -0.03 -0.04 1.90 1.77 1yvcA9 ARG 35 HB3 -0.03 -0.07 0.08 -0.04 1.80 1.73 1yvcA9 ARG 35 HG2 -0.05 -0.01 -0.10 -0.04 1.67 1.47 1yvcA9 ARG 35 HG3 -0.04 -0.12 -0.31 -0.04 1.67 1.16 1yvcA9 ARG 35 HD2 -0.14 0.13 -0.24 -0.04 3.22 2.94 1yvcA9 ARG 35 HD3 -0.10 -0.05 -0.22 -0.04 3.22 2.81 1yvcA9 ILE 36 H 0.03 0.69 0.07 -0.55 8.25 8.49 1yvcA9 ILE 36 HA -0.03 0.17 1.00 -0.75 4.18 4.56 1yvcA9 ILE 36 HB 0.02 -0.00 0.05 -0.04 1.89 1.91 1yvcA9 ILE 36 HG12 -0.06 0.07 -0.15 -0.04 1.49 1.31 1yvcA9 ILE 36 HG13 -0.00 -0.05 -0.32 -0.04 1.21 0.79 1yvcA9 ILE 36 HG23 -0.24 0.01 -0.20 -0.04 0.93 0.47 1yvcA9 ILE 36 HD13 -0.18 0.00 -0.15 -0.04 0.88 0.51 1yvcA9 ASP 37 H -0.02 0.24 0.05 -0.55 8.40 8.12 1yvcA9 ASP 37 HA -0.01 0.07 0.30 -0.75 4.63 4.23 1yvcA9 ASP 37 HB2 -0.05 -0.02 -0.10 -0.04 2.71 2.49 1yvcA9 ASP 37 HB3 -0.02 0.13 0.09 -0.04 2.70 2.85 1yvcA9 GLY 38 H 0.00 0.04 -0.44 -0.55 8.43 7.49 1yvcA9 GLY 38 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 1yvcA9 GLY 38 HA3 0.02 0.21 0.62 -0.51 4.01 4.35 1yvcA9 PHE 39 H 0.13 0.42 -0.67 -0.55 8.34 7.67 1yvcA9 PHE 39 HA -0.04 0.11 0.39 -0.75 4.62 4.33 1yvcA9 PHE 39 HB2 -0.04 0.08 0.05 -0.04 3.15 3.20 1yvcA9 PHE 39 HB3 -0.07 -0.00 0.09 -0.04 3.06 3.04 1yvcA9 PHE 39 HD2 -0.03 -0.03 -0.15 -0.04 7.28 7.03 1yvcA9 PHE 39 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.21 1yvcA9 PHE 39 HZ -0.00 -0.02 -0.31 -0.04 7.32 6.94 1yvcA9 VAL 40 H -0.89 0.21 0.21 -0.55 8.24 7.22 1yvcA9 VAL 40 HA -0.33 0.21 0.64 -0.75 4.13 3.89 1yvcA9 VAL 40 HB -0.45 -0.01 0.25 -0.04 2.12 1.86 1yvcA9 VAL 40 HG13 -0.73 -0.01 -0.12 -0.04 0.97 0.06 1yvcA9 VAL 40 HG23 -0.25 0.02 0.07 -0.04 0.95 0.75 1yvcA9 VAL 41 H -0.23 0.88 0.32 -0.55 8.24 8.66 1yvcA9 VAL 41 HA -0.06 0.16 1.01 -0.75 4.13 4.48 1yvcA9 VAL 41 HB -0.02 -0.07 0.01 -0.04 2.12 2.00 1yvcA9 VAL 41 HG13 0.09 -0.02 -0.36 -0.04 0.97 0.64 1yvcA9 VAL 41 HG23 0.16 0.02 -0.26 -0.04 0.95 0.82 1yvcA9 PHE 42 H -0.09 0.70 0.31 -0.55 8.34 8.71 1yvcA9 PHE 42 HA -0.10 0.17 0.78 -0.75 4.62 4.71 1yvcA9 PHE 42 HB2 -0.86 0.08 0.20 -0.04 3.15 2.52 1yvcA9 PHE 42 HB3 -0.07 -0.06 0.00 -0.04 3.06 2.90 1yvcA9 PHE 42 HD2 -0.32 0.01 -0.07 -0.04 7.28 6.86 1yvcA9 PHE 42 HE2 -0.41 0.01 -0.09 -0.04 7.38 6.85 1yvcA9 PHE 42 HZ -0.34 0.02 -0.07 -0.04 7.32 6.90 1yvcA9 VAL 43 H 0.08 0.89 0.41 -0.55 8.24 9.08 1yvcA9 VAL 43 HA 0.15 0.40 1.09 -0.75 4.13 5.02 1yvcA9 VAL 43 HB 0.05 -0.08 0.18 -0.04 2.12 2.23 1yvcA9 VAL 43 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.77 1yvcA9 VAL 43 HG23 0.04 0.07 -0.24 -0.04 0.95 0.78 1yvcA9 PRO 44 HA 0.11 -0.03 0.35 -0.51 4.44 4.36 1yvcA9 PRO 44 HB2 0.07 0.05 -0.02 -0.04 2.28 2.34 1yvcA9 PRO 44 HB3 0.07 0.02 0.10 -0.04 2.02 2.17 1yvcA9 PRO 44 HG2 0.12 0.05 0.03 -0.04 2.03 2.19 1yvcA9 PRO 44 HG3 0.23 0.01 0.02 -0.04 2.03 2.25 1yvcA9 PRO 44 HD2 0.15 0.24 0.28 -0.04 3.68 4.31 1yvcA9 PRO 44 HD3 0.28 0.31 0.24 -0.04 3.65 4.44 1yvcA9 ASN 45 H 0.07 -0.00 -0.53 -0.55 8.53 7.52 1yvcA9 ASN 45 HA 0.04 0.31 0.95 -0.75 4.76 5.30 1yvcA9 ASN 45 HB2 0.04 -0.17 0.11 -0.04 2.88 2.82 1yvcA9 ASN 45 HB3 0.03 0.08 0.17 -0.04 2.79 3.03 1yvcA9 ASN 45 HD21 0.03 0.10 -0.08 -0.04 7.03 7.04 1yvcA9 ASN 45 HD22 0.03 -0.01 -0.10 -0.04 7.74 7.63 1yvcA9 ALA 46 H 0.05 0.28 -0.04 -0.55 8.40 8.14 1yvcA9 ALA 46 HA 0.03 -0.03 0.32 -0.75 4.34 3.91 1yvcA9 ALA 46 HB3 0.03 -0.00 0.03 -0.04 1.41 1.42 1yvcA9 GLU 47 H 0.02 0.09 0.11 -0.55 8.60 8.27 1yvcA9 GLU 47 HA 0.01 0.20 0.88 -0.75 4.29 4.63 1yvcA9 GLU 47 HB2 0.01 -0.08 0.11 -0.04 2.09 2.08 1yvcA9 GLU 47 HB3 0.01 0.04 -0.02 -0.04 1.99 1.97 1yvcA9 GLU 47 HG2 0.02 0.08 -0.14 -0.04 2.34 2.26 1yvcA9 GLU 47 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1yvcA9 LYS 48 H 0.01 0.20 0.08 -0.55 8.42 8.16 1yvcA9 LYS 48 HA 0.00 0.14 0.35 -0.75 4.32 4.06 1yvcA9 LYS 48 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 1yvcA9 LYS 48 HB3 0.00 -0.01 0.12 -0.04 1.79 1.86 1yvcA9 LYS 48 HG2 -0.00 0.03 -0.18 -0.04 1.46 1.26 1yvcA9 LYS 48 HG3 -0.00 0.02 -0.09 -0.04 1.46 1.35 1yvcA9 LYS 48 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1yvcA9 LYS 48 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1yvcA9 LYS 48 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1yvcA9 LYS 48 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1yvcA9 GLY 49 H -0.00 0.58 0.21 -0.55 8.43 8.68 1yvcA9 GLY 49 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1yvcA9 GLY 49 HA3 0.00 0.11 0.52 -0.51 4.01 4.13 1yvcA9 SER 50 H 0.00 0.25 -0.91 -0.55 8.46 7.26 1yvcA9 SER 50 HA 0.01 0.06 0.40 -0.75 4.49 4.20 1yvcA9 SER 50 HB2 0.01 0.00 -0.04 -0.04 3.95 3.89 1yvcA9 SER 50 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.85 1yvcA9 VAL 51 H 0.01 0.15 0.08 -0.55 8.24 7.92 1yvcA9 VAL 51 HA 0.01 0.20 1.03 -0.75 4.13 4.61 1yvcA9 VAL 51 HB 0.01 -0.04 0.17 -0.04 2.12 2.22 1yvcA9 VAL 51 HG13 0.02 -0.04 -0.34 -0.04 0.97 0.57 1yvcA9 VAL 51 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.87 1yvcA9 ILE 52 H 0.02 0.28 0.08 -0.55 8.25 8.08 1yvcA9 ILE 52 HA 0.02 0.12 0.53 -0.75 4.18 4.09 1yvcA9 ILE 52 HB 0.02 0.04 -0.01 -0.04 1.89 1.90 1yvcA9 ILE 52 HG12 0.03 0.01 -0.16 -0.04 1.49 1.33 1yvcA9 ILE 52 HG13 0.04 0.03 -0.64 -0.04 1.21 0.59 1yvcA9 ILE 52 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.82 1yvcA9 ILE 52 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1yvcA9 ASN 53 H 0.02 0.17 0.11 -0.55 8.53 8.28 1yvcA9 ASN 53 HA 0.05 0.21 0.81 -0.75 4.76 5.08 1yvcA9 ASN 53 HB2 0.02 0.03 -0.00 -0.04 2.88 2.89 1yvcA9 ASN 53 HB3 0.02 -0.01 0.08 -0.04 2.79 2.84 1yvcA9 ASN 53 HD21 -0.03 0.03 -0.39 -0.04 7.03 6.59 1yvcA9 ASN 53 HD22 0.02 -0.05 -0.38 -0.04 7.74 7.29 1yvcA9 VAL 54 H 0.08 0.79 0.37 -0.55 8.24 8.93 1yvcA9 VAL 54 HA 0.06 0.35 0.86 -0.75 4.13 4.64 1yvcA9 VAL 54 HB 0.09 -0.07 -0.29 -0.04 2.12 1.81 1yvcA9 VAL 54 HG13 0.06 0.02 -0.32 -0.04 0.97 0.69 1yvcA9 VAL 54 HG23 0.12 0.03 -0.05 -0.04 0.95 1.01 1yvcA9 LYS 55 H 0.06 0.60 0.24 -0.55 8.42 8.76 1yvcA9 LYS 55 HA 0.04 0.27 1.04 -0.75 4.32 4.92 1yvcA9 LYS 55 HB2 0.01 -0.02 -0.07 -0.04 1.87 1.76 1yvcA9 LYS 55 HB3 0.04 -0.07 0.08 -0.04 1.79 1.79 1yvcA9 LYS 55 HG2 0.03 0.04 -0.45 -0.04 1.46 1.04 1yvcA9 LYS 55 HG3 -0.01 -0.06 -0.61 -0.04 1.46 0.74 1yvcA9 LYS 55 HD2 0.00 0.24 -0.08 -0.04 1.69 1.81 1yvcA9 LYS 55 HD3 0.00 -0.06 -0.09 -0.04 1.68 1.50 1yvcA9 LYS 55 HE2 0.02 -0.08 -0.07 -0.04 2.99 2.83 1yvcA9 LYS 55 HE3 0.03 -0.01 -0.14 -0.04 2.99 2.83 1yvcA9 VAL 56 H 0.13 0.50 0.17 -0.55 8.24 8.50 1yvcA9 VAL 56 HA 0.14 0.03 0.49 -0.75 4.13 4.03 1yvcA9 VAL 56 HB 0.15 0.17 -0.01 -0.04 2.12 2.38 1yvcA9 VAL 56 HG13 0.13 -0.02 -0.35 -0.04 0.97 0.69 1yvcA9 VAL 56 HG23 0.19 -0.00 -0.14 -0.04 0.95 0.96 1yvcA9 THR 57 H 0.14 0.51 0.48 -0.55 8.28 8.86 1yvcA9 THR 57 HA 0.07 0.16 0.75 -0.75 4.39 4.62 1yvcA9 THR 57 HB 0.06 -0.00 0.03 -0.04 4.32 4.37 1yvcA9 THR 57 HG23 0.06 0.05 -0.06 -0.04 1.22 1.22 1yvcA9 ALA 58 H 0.17 0.28 0.10 -0.55 8.40 8.40 1yvcA9 ALA 58 HA 0.10 0.17 0.78 -0.75 4.34 4.63 1yvcA9 ALA 58 HB3 0.14 0.02 -0.04 -0.04 1.41 1.49 1yvcA9 VAL 59 H 0.09 0.20 0.06 -0.55 8.24 8.04 1yvcA9 VAL 59 HA 0.17 -0.02 0.91 -0.75 4.13 4.44 1yvcA9 VAL 59 HB 0.03 0.02 0.09 -0.04 2.12 2.23 1yvcA9 VAL 59 HG13 0.03 0.07 -0.13 -0.04 0.97 0.90 1yvcA9 VAL 59 HG23 0.06 0.00 -0.15 -0.04 0.95 0.82 1yvcA9 LYS 60 H 0.09 0.49 0.35 -0.55 8.42 8.79 1yvcA9 LYS 60 HA -0.02 0.20 0.87 -0.75 4.32 4.62 1yvcA9 LYS 60 HB2 -0.34 0.25 0.21 -0.04 1.87 1.95 1yvcA9 LYS 60 HB3 -0.31 -0.25 0.24 -0.04 1.79 1.43 1yvcA9 LYS 60 HG2 0.10 -0.02 0.02 -0.04 1.46 1.52 1yvcA9 LYS 60 HG3 0.04 0.04 -0.00 -0.04 1.46 1.49 1yvcA9 LYS 60 HD2 0.21 -0.14 -0.51 -0.04 1.69 1.21 1yvcA9 LYS 60 HD3 0.59 0.01 -0.05 -0.04 1.68 2.19 1yvcA9 LYS 60 HE2 0.11 0.02 -0.14 -0.04 2.99 2.94 1yvcA9 LYS 60 HE3 0.23 -0.01 -0.08 -0.04 2.99 3.09 1yvcA9 GLU 61 H -0.18 0.11 0.17 -0.55 8.60 8.15 1yvcA9 GLU 61 HA -0.04 0.12 0.32 -0.75 4.29 3.93 1yvcA9 GLU 61 HB2 -0.13 -0.07 0.15 -0.04 2.09 2.01 1yvcA9 GLU 61 HB3 -0.04 0.06 0.05 -0.04 1.99 2.01 1yvcA9 GLU 61 HG2 -0.07 -0.05 0.13 -0.04 2.34 2.31 1yvcA9 GLU 61 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 1yvcA9 LYS 62 H -0.46 -0.01 -0.02 -0.55 8.42 7.38 1yvcA9 LYS 62 HA 0.06 0.29 0.87 -0.75 4.32 4.78 1yvcA9 LYS 62 HB2 0.08 -0.03 0.02 -0.04 1.87 1.90 1yvcA9 LYS 62 HB3 0.12 0.03 0.13 -0.04 1.79 2.02 1yvcA9 LYS 62 HG2 0.02 0.11 -0.12 -0.04 1.46 1.42 1yvcA9 LYS 62 HG3 -0.05 -0.12 -0.10 -0.04 1.46 1.16 1yvcA9 LYS 62 HD2 0.12 -0.02 -0.00 -0.04 1.69 1.74 1yvcA9 LYS 62 HD3 0.08 0.03 0.00 -0.04 1.68 1.75 1yvcA9 LYS 62 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1yvcA9 LYS 62 HE3 0.05 0.00 -0.00 -0.04 2.99 2.99 1yvcA9 PHE 63 H -0.38 0.07 -0.15 -0.55 8.34 7.33 1yvcA9 PHE 63 HA -0.46 0.20 0.69 -0.75 4.62 4.30 1yvcA9 PHE 63 HB2 0.07 0.04 0.07 -0.04 3.15 3.29 1yvcA9 PHE 63 HB3 -0.04 0.13 -0.02 -0.04 3.06 3.09 1yvcA9 PHE 63 HD2 -0.16 0.08 -0.28 -0.04 7.28 6.88 1yvcA9 PHE 63 HE2 0.11 0.03 -0.05 -0.04 7.38 7.43 1yvcA9 PHE 63 HZ 0.02 0.03 -0.02 -0.04 7.32 7.30 1yvcA9 ALA 64 H 0.07 0.51 0.38 -0.55 8.40 8.81 1yvcA9 ALA 64 HA 0.20 0.15 1.21 -0.75 4.34 5.15 1yvcA9 ALA 64 HB3 0.32 0.01 -0.03 -0.04 1.41 1.67 1yvcA9 PHE 65 H 0.33 0.68 0.34 -0.55 8.34 9.14 1yvcA9 PHE 65 HA 0.21 0.43 1.14 -0.75 4.62 5.64 1yvcA9 PHE 65 HB2 0.12 -0.02 0.19 -0.04 3.15 3.40 1yvcA9 PHE 65 HB3 0.11 0.02 0.08 -0.04 3.06 3.23 1yvcA9 PHE 65 HD2 0.14 0.07 0.00 -0.04 7.28 7.45 1yvcA9 PHE 65 HE2 0.07 -0.02 -0.06 -0.04 7.38 7.32 1yvcA9 PHE 65 HZ -0.17 -0.00 -0.06 -0.04 7.32 7.04 1yvcA9 ALA 66 H 0.23 0.68 0.30 -0.55 8.40 9.07 1yvcA9 ALA 66 HA 0.15 0.14 0.92 -0.75 4.34 4.80 1yvcA9 ALA 66 HB3 0.12 -0.02 -0.42 -0.04 1.41 1.05 1yvcA9 GLU 67 H 0.09 0.58 0.21 -0.55 8.60 8.93 1yvcA9 GLU 67 HA 0.08 0.10 0.84 -0.75 4.29 4.55 1yvcA9 GLU 67 HB2 0.04 0.08 -0.02 -0.04 2.09 2.15 1yvcA9 GLU 67 HB3 0.06 0.02 0.01 -0.04 1.99 2.03 1yvcA9 GLU 67 HG2 0.06 0.18 0.14 -0.04 2.34 2.68 1yvcA9 GLU 67 HG3 0.04 -0.11 -0.10 -0.04 2.34 2.13 1yvcA9 ARG 68 H 0.05 0.13 0.07 -0.55 8.46 8.16 1yvcA9 ARG 68 HA 0.04 0.14 0.59 -0.75 4.34 4.36 1yvcA9 ARG 68 HB2 0.04 -0.02 -0.14 -0.04 1.90 1.74 1yvcA9 ARG 68 HB3 0.03 0.04 0.14 -0.04 1.80 1.98 1yvcA9 ARG 68 HG2 0.02 -0.26 -0.11 -0.04 1.67 1.27 1yvcA9 ARG 68 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.55 1yvcA9 ARG 68 HD2 0.02 0.16 -0.02 -0.04 3.22 3.34 1yvcA9 ARG 68 HD3 0.02 -0.13 0.00 -0.04 3.22 3.07 1yvcA9 VAL 69 H 0.03 0.74 0.32 -0.55 8.24 8.78 1yvcA9 VAL 69 HA 0.02 0.10 0.47 -0.75 4.13 3.96 1yvcA9 VAL 69 HB 0.01 0.01 0.08 -0.04 2.12 2.17 1yvcA9 VAL 69 HG13 0.00 -0.01 0.06 -0.04 0.97 0.99 1yvcA9 VAL 69 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 1yvcA9 LEU 70 H 0.02 0.14 -1.07 -0.55 8.37 6.91 1yvcA9 LEU 70 HA 0.01 0.18 0.36 -0.75 4.35 4.15 1yvcA9 LEU 70 HB2 0.01 0.03 0.04 -0.04 1.64 1.67 1yvcA9 LEU 70 HB3 0.01 0.12 -0.14 -0.04 1.64 1.59 1yvcA9 LEU 70 HG 0.02 0.04 -0.04 -0.04 1.64 1.61 1yvcA9 LEU 70 HD13 0.01 0.01 -0.02 -0.04 0.93 0.90 1yvcA9 LEU 70 HD23 0.02 -0.06 -0.08 -0.04 0.89 0.73