============================================================================= 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 -2.033 23.898 13.224 -99.200 -91.000 TYR 19 0.840 1.131 5.060 -6.541 -99.200 -91.000 PHE 39 1.000 -1.719 3.668 3.986 -99.200 -91.000 PHE 42 1.000 0.529 -5.205 6.014 -99.200 -91.000 PHE 63 1.000 -4.339 -2.727 7.921 -99.200 -91.000 PHE 65 1.000 -4.383 -6.206 3.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yvcA10 MET 1 HA -0.31 -0.03 0.18 -0.75 4.52 3.60 1yvcA10 MET 1 HB2 -0.11 0.01 0.05 -0.04 2.15 2.06 1yvcA10 MET 1 HB3 -0.14 -0.07 0.04 -0.04 2.03 1.83 1yvcA10 MET 1 HG2 -0.12 -0.00 0.01 -0.04 2.63 2.48 1yvcA10 MET 1 HG3 -0.08 0.00 -0.02 -0.04 2.56 2.43 1yvcA10 MET 1 HE3 -0.04 0.00 -0.03 -0.04 2.10 1.99 1yvcA10 ALA 2 H -0.20 0.17 0.07 -0.55 8.40 7.89 1yvcA10 ALA 2 HA -0.28 0.04 0.80 -0.75 4.34 4.14 1yvcA10 ALA 2 HB3 -0.09 0.01 0.09 -0.04 1.41 1.38 1yvcA10 PHE 3 H -0.15 0.14 0.20 -0.55 8.34 7.98 1yvcA10 PHE 3 HA 0.00 0.20 0.44 -0.75 4.62 4.51 1yvcA10 PHE 3 HB2 0.00 -0.11 0.14 -0.04 3.15 3.13 1yvcA10 PHE 3 HB3 0.00 0.03 0.10 -0.04 3.06 3.15 1yvcA10 PHE 3 HD2 0.00 -0.04 0.04 -0.04 7.28 7.24 1yvcA10 PHE 3 HE2 -0.00 -0.03 0.02 -0.04 7.38 7.33 1yvcA10 PHE 3 HZ -0.00 -0.03 0.02 -0.04 7.32 7.27 1yvcA10 GLY 4 H 0.09 0.03 -0.08 -0.55 8.43 7.93 1yvcA10 GLY 4 HA2 0.04 0.04 0.29 -0.51 4.01 3.86 1yvcA10 GLY 4 HA3 0.06 0.22 0.71 -0.51 4.01 4.49 1yvcA10 LYS 5 H 0.15 -0.00 -0.53 -0.55 8.42 7.48 1yvcA10 LYS 5 HA 0.04 0.15 0.52 -0.75 4.32 4.27 1yvcA10 LYS 5 HB2 0.05 -0.04 0.07 -0.04 1.87 1.91 1yvcA10 LYS 5 HB3 0.02 -0.01 -0.04 -0.04 1.79 1.71 1yvcA10 LYS 5 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 1yvcA10 LYS 5 HG3 0.06 0.06 -0.08 -0.04 1.46 1.45 1yvcA10 LYS 5 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1yvcA10 LYS 5 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 1yvcA10 LYS 5 HE2 -0.03 0.04 0.00 -0.04 2.99 2.96 1yvcA10 LYS 5 HE3 -0.11 -0.03 0.00 -0.04 2.99 2.81 1yvcA10 PRO 6 HA 0.04 0.07 0.38 -0.51 4.44 4.42 1yvcA10 PRO 6 HB2 0.08 0.04 -0.02 -0.04 2.28 2.33 1yvcA10 PRO 6 HB3 0.07 0.06 0.09 -0.04 2.02 2.19 1yvcA10 PRO 6 HG2 0.27 0.05 0.10 -0.04 2.03 2.42 1yvcA10 PRO 6 HG3 0.12 0.09 0.06 -0.04 2.03 2.26 1yvcA10 PRO 6 HD2 0.16 -0.07 0.11 -0.04 3.68 3.84 1yvcA10 PRO 6 HD3 0.18 0.08 0.17 -0.04 3.65 4.04 1yvcA10 ALA 7 H 0.02 0.15 0.09 -0.55 8.40 8.12 1yvcA10 ALA 7 HA 0.01 0.04 0.37 -0.75 4.34 4.01 1yvcA10 ALA 7 HB3 0.01 0.07 0.04 -0.04 1.41 1.49 1yvcA10 MET 8 H 0.03 0.47 -1.22 -0.55 8.47 7.19 1yvcA10 MET 8 HA 0.02 0.11 0.52 -0.75 4.52 4.42 1yvcA10 MET 8 HB2 0.03 0.02 0.06 -0.04 2.15 2.21 1yvcA10 MET 8 HB3 0.03 0.16 0.09 -0.04 2.03 2.27 1yvcA10 MET 8 HG2 0.03 0.01 0.10 -0.04 2.63 2.73 1yvcA10 MET 8 HG3 0.03 -0.05 0.20 -0.04 2.56 2.70 1yvcA10 MET 8 HE3 0.05 -0.01 0.03 -0.04 2.10 2.12 1yvcA10 LYS 9 H 0.01 -0.01 -1.06 -0.55 8.42 6.81 1yvcA10 LYS 9 HA 0.01 0.20 0.67 -0.75 4.32 4.45 1yvcA10 LYS 9 HB2 0.01 0.10 -0.16 -0.04 1.87 1.78 1yvcA10 LYS 9 HB3 0.01 -0.07 0.00 -0.04 1.79 1.69 1yvcA10 LYS 9 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1yvcA10 LYS 9 HG3 0.00 -0.01 0.14 -0.04 1.46 1.55 1yvcA10 LYS 9 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 1yvcA10 LYS 9 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 1yvcA10 LYS 9 HE2 0.02 -0.06 0.08 -0.04 2.99 2.98 1yvcA10 LYS 9 HE3 0.02 0.31 0.28 -0.04 2.99 3.56 1yvcA10 ASN 10 H -0.01 0.37 -0.22 -0.55 8.53 8.12 1yvcA10 ASN 10 HA -0.02 0.11 0.89 -0.75 4.76 4.98 1yvcA10 ASN 10 HB2 -0.02 0.10 0.14 -0.04 2.88 3.06 1yvcA10 ASN 10 HB3 -0.03 0.06 -0.00 -0.04 2.79 2.78 1yvcA10 ASN 10 HD21 -0.01 0.04 0.01 -0.04 7.03 7.02 1yvcA10 ASN 10 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.61 1yvcA10 VAL 11 H -0.05 0.13 0.02 -0.55 8.24 7.79 1yvcA10 VAL 11 HA -0.20 0.06 0.40 -0.75 4.13 3.63 1yvcA10 VAL 11 HB -0.09 0.00 0.13 -0.04 2.12 2.13 1yvcA10 VAL 11 HG13 -0.21 0.01 -0.15 -0.04 0.97 0.58 1yvcA10 VAL 11 HG23 -0.06 0.01 0.03 -0.04 0.95 0.88 1yvcA10 PRO 12 HA -0.12 0.10 0.44 -0.51 4.44 4.35 1yvcA10 PRO 12 HB2 -0.14 -0.04 0.05 -0.04 2.28 2.11 1yvcA10 PRO 12 HB3 -0.09 0.08 0.16 -0.04 2.02 2.13 1yvcA10 PRO 12 HG2 -0.59 -0.05 -0.03 -0.04 2.03 1.32 1yvcA10 PRO 12 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 1yvcA10 PRO 12 HD2 -0.69 0.00 0.16 -0.04 3.68 3.11 1yvcA10 PRO 12 HD3 -0.16 0.22 0.16 -0.04 3.65 3.83 1yvcA10 VAL 13 H -0.36 0.03 -0.60 -0.55 8.24 6.75 1yvcA10 VAL 13 HA -0.24 0.17 0.79 -0.75 4.13 4.10 1yvcA10 VAL 13 HB -0.13 -0.10 0.07 -0.04 2.12 1.91 1yvcA10 VAL 13 HG13 -0.25 -0.01 -0.20 -0.04 0.97 0.47 1yvcA10 VAL 13 HG23 -0.52 0.01 -0.16 -0.04 0.95 0.24 1yvcA10 GLU 14 H 0.05 0.05 0.02 -0.55 8.60 8.18 1yvcA10 GLU 14 HA 0.01 0.30 0.84 -0.75 4.29 4.69 1yvcA10 GLU 14 HB2 0.23 -0.04 0.00 -0.04 2.09 2.24 1yvcA10 GLU 14 HB3 0.07 -0.15 0.12 -0.04 1.99 1.98 1yvcA10 GLU 14 HG2 0.16 -0.00 -0.33 -0.04 2.34 2.13 1yvcA10 GLU 14 HG3 0.14 -0.01 -0.08 -0.04 2.34 2.35 1yvcA10 ALA 15 H 0.04 0.18 0.01 -0.55 8.40 8.08 1yvcA10 ALA 15 HA 0.06 0.30 0.51 -0.75 4.34 4.45 1yvcA10 ALA 15 HB3 0.03 0.04 -0.03 -0.04 1.41 1.40 1yvcA10 GLY 16 H 0.05 0.63 0.20 -0.55 8.43 8.75 1yvcA10 GLY 16 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 1yvcA10 GLY 16 HA3 0.01 0.20 0.86 -0.51 4.01 4.57 1yvcA10 LYS 17 H 0.02 -0.00 -0.00 -0.55 8.42 7.88 1yvcA10 LYS 17 HA -0.07 0.22 0.79 -0.75 4.32 4.50 1yvcA10 LYS 17 HB2 -0.09 -0.06 -0.03 -0.04 1.87 1.64 1yvcA10 LYS 17 HB3 -0.24 0.07 0.09 -0.04 1.79 1.66 1yvcA10 LYS 17 HG2 -0.05 0.08 -0.12 -0.04 1.46 1.33 1yvcA10 LYS 17 HG3 -0.01 -0.08 -0.12 -0.04 1.46 1.21 1yvcA10 LYS 17 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 1yvcA10 LYS 17 HD3 -0.08 0.04 -0.02 -0.04 1.68 1.58 1yvcA10 LYS 17 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1yvcA10 LYS 17 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1yvcA10 GLU 18 H -0.20 0.18 0.19 -0.55 8.60 8.22 1yvcA10 GLU 18 HA -0.03 0.37 1.11 -0.75 4.29 4.99 1yvcA10 GLU 18 HB2 -0.09 -0.01 0.02 -0.04 2.09 1.98 1yvcA10 GLU 18 HB3 -0.03 -0.01 -0.11 -0.04 1.99 1.80 1yvcA10 GLU 18 HG2 -0.02 0.02 -0.11 -0.04 2.34 2.19 1yvcA10 GLU 18 HG3 -0.02 -0.01 -0.27 -0.04 2.34 2.00 1yvcA10 TYR 19 H 0.11 0.69 0.39 -0.55 8.29 8.92 1yvcA10 TYR 19 HA 0.01 0.20 0.72 -0.75 4.56 4.74 1yvcA10 TYR 19 HB2 0.01 -0.02 -0.02 -0.04 3.06 2.99 1yvcA10 TYR 19 HB3 0.01 -0.03 0.11 -0.04 2.98 3.03 1yvcA10 TYR 19 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.04 1yvcA10 TYR 19 HE2 -0.01 -0.06 -0.08 -0.04 6.85 6.67 1yvcA10 GLU 20 H 0.18 0.23 0.12 -0.55 8.60 8.59 1yvcA10 GLU 20 HA 0.07 0.27 1.00 -0.75 4.29 4.88 1yvcA10 GLU 20 HB2 0.04 0.04 -0.09 -0.04 2.09 2.04 1yvcA10 GLU 20 HB3 0.04 0.00 -0.10 -0.04 1.99 1.89 1yvcA10 GLU 20 HG2 0.07 -0.07 0.08 -0.04 2.34 2.38 1yvcA10 GLU 20 HG3 0.05 0.02 0.13 -0.04 2.34 2.50 1yvcA10 VAL 21 H 0.05 0.63 0.24 -0.55 8.24 8.61 1yvcA10 VAL 21 HA 0.02 0.23 0.92 -0.75 4.13 4.54 1yvcA10 VAL 21 HB 0.01 -0.07 0.16 -0.04 2.12 2.17 1yvcA10 VAL 21 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 1yvcA10 VAL 21 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 1yvcA10 THR 22 H -0.00 0.14 0.29 -0.55 8.28 8.16 1yvcA10 THR 22 HA 0.01 0.37 1.07 -0.75 4.39 5.09 1yvcA10 THR 22 HB -0.01 -0.04 0.09 -0.04 4.32 4.33 1yvcA10 THR 22 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 1yvcA10 ILE 23 H 0.00 0.36 0.15 -0.55 8.25 8.21 1yvcA10 ILE 23 HA -0.01 0.33 0.88 -0.75 4.18 4.63 1yvcA10 ILE 23 HB 0.01 -0.05 0.25 -0.04 1.89 2.06 1yvcA10 ILE 23 HG12 0.01 0.20 -0.07 -0.04 1.49 1.59 1yvcA10 ILE 23 HG13 0.02 -0.06 -0.09 -0.04 1.21 1.04 1yvcA10 ILE 23 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 1yvcA10 ILE 23 HD13 0.02 0.03 -0.39 -0.04 0.88 0.50 1yvcA10 GLU 24 H -0.01 0.30 -0.20 -0.55 8.60 8.14 1yvcA10 GLU 24 HA -0.01 0.04 0.49 -0.75 4.29 4.07 1yvcA10 GLU 24 HB2 -0.02 0.06 0.05 -0.04 2.09 2.14 1yvcA10 GLU 24 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 1yvcA10 GLU 24 HG2 -0.01 -0.12 -0.03 -0.04 2.34 2.14 1yvcA10 GLU 24 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 1yvcA10 ASP 25 H -0.02 0.17 -0.32 -0.55 8.40 7.68 1yvcA10 ASP 25 HA -0.01 0.20 0.93 -0.75 4.63 4.99 1yvcA10 ASP 25 HB2 -0.03 0.02 -0.21 -0.04 2.71 2.45 1yvcA10 ASP 25 HB3 -0.04 0.00 0.05 -0.04 2.70 2.67 1yvcA10 MET 26 H 0.00 0.26 0.15 -0.55 8.47 8.33 1yvcA10 MET 26 HA 0.03 0.09 0.91 -0.75 4.52 4.79 1yvcA10 MET 26 HB2 0.01 0.04 0.01 -0.04 2.15 2.17 1yvcA10 MET 26 HB3 0.02 -0.03 -0.23 -0.04 2.03 1.76 1yvcA10 MET 26 HG2 0.01 -0.01 -0.29 -0.04 2.63 2.30 1yvcA10 MET 26 HG3 0.01 0.02 -0.12 -0.04 2.56 2.43 1yvcA10 MET 26 HE3 0.02 0.03 -0.32 -0.04 2.10 1.79 1yvcA10 GLY 27 H 0.06 0.67 0.19 -0.55 8.43 8.80 1yvcA10 GLY 27 HA2 0.04 0.13 0.61 -0.51 4.01 4.28 1yvcA10 GLY 27 HA3 0.06 -0.06 0.39 -0.51 4.01 3.89 1yvcA10 LYS 28 H 0.03 -0.16 0.16 -0.55 8.42 7.89 1yvcA10 LYS 28 HA 0.01 0.16 0.25 -0.75 4.32 3.98 1yvcA10 LYS 28 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 1yvcA10 LYS 28 HB3 0.01 0.21 -0.10 -0.04 1.79 1.86 1yvcA10 LYS 28 HG2 0.00 -0.10 -0.06 -0.04 1.46 1.27 1yvcA10 LYS 28 HG3 0.00 0.03 -0.25 -0.04 1.46 1.21 1yvcA10 LYS 28 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.59 1yvcA10 LYS 28 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.63 1yvcA10 LYS 28 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1yvcA10 LYS 28 HE3 -0.00 0.07 -0.06 -0.04 2.99 2.96 1yvcA10 GLY 29 H 0.02 -0.09 0.17 -0.55 8.43 7.98 1yvcA10 GLY 29 HA2 0.01 0.30 0.76 -0.51 4.01 4.57 1yvcA10 GLY 29 HA3 0.01 0.07 0.40 -0.51 4.01 3.98 1yvcA10 GLY 30 H 0.02 0.16 -0.45 -0.55 8.43 7.62 1yvcA10 GLY 30 HA2 0.02 0.05 0.23 -0.51 4.01 3.80 1yvcA10 GLY 30 HA3 0.02 0.22 0.47 -0.51 4.01 4.21 1yvcA10 ASP 31 H 0.04 -0.13 -0.58 -0.55 8.40 7.18 1yvcA10 ASP 31 HA 0.09 0.16 0.61 -0.75 4.63 4.74 1yvcA10 ASP 31 HB2 0.05 0.08 0.02 -0.04 2.71 2.82 1yvcA10 ASP 31 HB3 0.09 -0.11 0.07 -0.04 2.70 2.71 1yvcA10 GLY 32 H 0.10 0.68 0.29 -0.55 8.43 8.95 1yvcA10 GLY 32 HA2 0.05 0.08 0.77 -0.51 4.01 4.40 1yvcA10 GLY 32 HA3 0.04 0.05 0.29 -0.51 4.01 3.88 1yvcA10 ILE 33 H -0.01 0.88 0.30 -0.55 8.25 8.87 1yvcA10 ILE 33 HA -0.22 0.15 0.93 -0.75 4.18 4.29 1yvcA10 ILE 33 HB -0.07 -0.04 0.05 -0.04 1.89 1.78 1yvcA10 ILE 33 HG12 -0.10 0.03 -0.14 -0.04 1.49 1.24 1yvcA10 ILE 33 HG13 -0.31 0.02 -0.17 -0.04 1.21 0.71 1yvcA10 ILE 33 HG23 -0.21 -0.01 -0.19 -0.04 0.93 0.49 1yvcA10 ILE 33 HD13 0.08 -0.05 -0.42 -0.04 0.88 0.45 1yvcA10 ALA 34 H -0.15 0.74 0.34 -0.55 8.40 8.78 1yvcA10 ALA 34 HA -0.05 0.33 1.10 -0.75 4.34 4.96 1yvcA10 ALA 34 HB3 -0.02 -0.03 0.02 -0.04 1.41 1.34 1yvcA10 ARG 35 H -0.04 0.15 0.24 -0.55 8.46 8.27 1yvcA10 ARG 35 HA -0.05 0.50 1.02 -0.75 4.34 5.06 1yvcA10 ARG 35 HB2 -0.05 -0.01 -0.09 -0.04 1.90 1.71 1yvcA10 ARG 35 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 1yvcA10 ARG 35 HG2 -0.04 -0.00 -0.10 -0.04 1.67 1.49 1yvcA10 ARG 35 HG3 -0.03 -0.17 -0.22 -0.04 1.67 1.20 1yvcA10 ARG 35 HD2 -0.11 0.17 -0.28 -0.04 3.22 2.96 1yvcA10 ARG 35 HD3 -0.09 -0.06 -0.24 -0.04 3.22 2.79 1yvcA10 ILE 36 H 0.04 0.72 0.15 -0.55 8.25 8.62 1yvcA10 ILE 36 HA -0.05 0.14 0.87 -0.75 4.18 4.39 1yvcA10 ILE 36 HB -0.03 -0.00 0.04 -0.04 1.89 1.86 1yvcA10 ILE 36 HG12 -0.11 0.08 -0.02 -0.04 1.49 1.39 1yvcA10 ILE 36 HG13 -0.04 -0.08 -0.44 -0.04 1.21 0.61 1yvcA10 ILE 36 HG23 -0.23 0.02 -0.11 -0.04 0.93 0.57 1yvcA10 ILE 36 HD13 -0.27 -0.01 -0.11 -0.04 0.88 0.45 1yvcA10 ASP 37 H -0.03 0.21 0.08 -0.55 8.40 8.11 1yvcA10 ASP 37 HA -0.02 0.05 0.32 -0.75 4.63 4.23 1yvcA10 ASP 37 HB2 -0.03 0.18 -0.08 -0.04 2.71 2.73 1yvcA10 ASP 37 HB3 -0.01 0.04 0.26 -0.04 2.70 2.95 1yvcA10 GLY 38 H 0.01 -0.01 -0.52 -0.55 8.43 7.36 1yvcA10 GLY 38 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.70 1yvcA10 GLY 38 HA3 0.02 0.23 0.74 -0.51 4.01 4.49 1yvcA10 PHE 39 H 0.13 0.43 -0.45 -0.55 8.34 7.89 1yvcA10 PHE 39 HA -0.04 0.13 0.46 -0.75 4.62 4.41 1yvcA10 PHE 39 HB2 -0.05 0.08 0.05 -0.04 3.15 3.19 1yvcA10 PHE 39 HB3 -0.07 -0.05 0.08 -0.04 3.06 2.97 1yvcA10 PHE 39 HD2 -0.05 -0.03 -0.21 -0.04 7.28 6.95 1yvcA10 PHE 39 HE2 -0.04 -0.02 -0.20 -0.04 7.38 7.08 1yvcA10 PHE 39 HZ -0.07 0.04 -0.39 -0.04 7.32 6.86 1yvcA10 VAL 40 H -0.72 0.28 0.24 -0.55 8.24 7.49 1yvcA10 VAL 40 HA -0.28 0.24 0.71 -0.75 4.13 4.05 1yvcA10 VAL 40 HB -0.39 -0.02 0.27 -0.04 2.12 1.94 1yvcA10 VAL 40 HG13 -0.73 -0.01 -0.11 -0.04 0.97 0.08 1yvcA10 VAL 40 HG23 -0.22 0.02 0.06 -0.04 0.95 0.77 1yvcA10 VAL 41 H -0.22 0.82 0.32 -0.55 8.24 8.62 1yvcA10 VAL 41 HA -0.07 0.18 1.09 -0.75 4.13 4.57 1yvcA10 VAL 41 HB -0.01 -0.08 -0.06 -0.04 2.12 1.93 1yvcA10 VAL 41 HG13 0.09 -0.01 -0.29 -0.04 0.97 0.72 1yvcA10 VAL 41 HG23 0.17 0.02 -0.30 -0.04 0.95 0.80 1yvcA10 PHE 42 H 0.01 0.83 0.41 -0.55 8.34 9.05 1yvcA10 PHE 42 HA -0.01 0.27 0.81 -0.75 4.62 4.93 1yvcA10 PHE 42 HB2 -0.13 0.01 0.15 -0.04 3.15 3.14 1yvcA10 PHE 42 HB3 0.11 -0.05 0.01 -0.04 3.06 3.08 1yvcA10 PHE 42 HD2 -0.25 0.04 -0.11 -0.04 7.28 6.92 1yvcA10 PHE 42 HE2 -0.37 -0.01 -0.10 -0.04 7.38 6.86 1yvcA10 PHE 42 HZ -0.32 0.02 -0.07 -0.04 7.32 6.90 1yvcA10 VAL 43 H 0.19 0.56 0.28 -0.55 8.24 8.73 1yvcA10 VAL 43 HA 0.16 0.41 0.98 -0.75 4.13 4.92 1yvcA10 VAL 43 HB 0.08 -0.12 0.00 -0.04 2.12 2.04 1yvcA10 VAL 43 HG13 0.09 0.06 -0.34 -0.04 0.97 0.73 1yvcA10 VAL 43 HG23 0.05 0.00 -0.04 -0.04 0.95 0.93 1yvcA10 PRO 44 HA 0.09 0.00 0.31 -0.51 4.44 4.33 1yvcA10 PRO 44 HB2 0.05 0.08 0.03 -0.04 2.28 2.40 1yvcA10 PRO 44 HB3 0.06 0.02 0.10 -0.04 2.02 2.17 1yvcA10 PRO 44 HG2 0.08 0.07 0.03 -0.04 2.03 2.17 1yvcA10 PRO 44 HG3 0.16 0.01 0.02 -0.04 2.03 2.17 1yvcA10 PRO 44 HD2 0.11 0.10 0.20 -0.04 3.68 4.05 1yvcA10 PRO 44 HD3 0.20 0.26 0.19 -0.04 3.65 4.26 1yvcA10 ASN 45 H 0.07 -0.02 -0.55 -0.55 8.53 7.48 1yvcA10 ASN 45 HA 0.04 0.27 0.83 -0.75 4.76 5.14 1yvcA10 ASN 45 HB2 0.04 -0.13 0.07 -0.04 2.88 2.82 1yvcA10 ASN 45 HB3 0.03 0.04 0.20 -0.04 2.79 3.02 1yvcA10 ASN 45 HD21 0.05 -0.11 -0.10 -0.04 7.03 6.83 1yvcA10 ASN 45 HD22 0.03 0.04 -0.11 -0.04 7.74 7.66 1yvcA10 ALA 46 H 0.05 0.27 0.03 -0.55 8.40 8.20 1yvcA10 ALA 46 HA 0.03 0.08 0.58 -0.75 4.34 4.28 1yvcA10 ALA 46 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 1yvcA10 GLU 47 H 0.02 0.14 0.09 -0.55 8.60 8.30 1yvcA10 GLU 47 HA 0.02 0.17 0.83 -0.75 4.29 4.56 1yvcA10 GLU 47 HB2 0.02 -0.04 0.03 -0.04 2.09 2.05 1yvcA10 GLU 47 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1yvcA10 GLU 47 HG2 0.02 0.04 -0.05 -0.04 2.34 2.30 1yvcA10 GLU 47 HG3 0.02 0.01 -0.29 -0.04 2.34 2.04 1yvcA10 LYS 48 H 0.01 0.13 0.04 -0.55 8.42 8.05 1yvcA10 LYS 48 HA 0.01 0.10 0.34 -0.75 4.32 4.02 1yvcA10 LYS 48 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.79 1yvcA10 LYS 48 HB3 0.01 -0.00 0.05 -0.04 1.79 1.81 1yvcA10 LYS 48 HG2 0.00 0.02 -0.23 -0.04 1.46 1.22 1yvcA10 LYS 48 HG3 0.00 0.10 -0.07 -0.04 1.46 1.46 1yvcA10 LYS 48 HD2 0.00 0.04 -0.06 -0.04 1.69 1.64 1yvcA10 LYS 48 HD3 0.01 -0.07 -0.08 -0.04 1.68 1.49 1yvcA10 LYS 48 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1yvcA10 LYS 48 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1yvcA10 GLY 49 H 0.00 0.64 0.24 -0.55 8.43 8.77 1yvcA10 GLY 49 HA2 0.00 -0.04 0.27 -0.51 4.01 3.74 1yvcA10 GLY 49 HA3 0.00 0.07 0.40 -0.51 4.01 3.97 1yvcA10 SER 50 H 0.01 0.12 0.03 -0.55 8.46 8.08 1yvcA10 SER 50 HA 0.01 0.16 0.70 -0.75 4.49 4.60 1yvcA10 SER 50 HB2 0.01 0.07 -0.13 -0.04 3.95 3.87 1yvcA10 SER 50 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 1yvcA10 VAL 51 H 0.01 0.19 0.13 -0.55 8.24 8.02 1yvcA10 VAL 51 HA 0.02 0.37 1.09 -0.75 4.13 4.85 1yvcA10 VAL 51 HB 0.01 -0.03 0.12 -0.04 2.12 2.19 1yvcA10 VAL 51 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 1yvcA10 VAL 51 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 1yvcA10 ILE 52 H 0.03 0.55 0.23 -0.55 8.25 8.50 1yvcA10 ILE 52 HA 0.02 0.20 0.98 -0.75 4.18 4.64 1yvcA10 ILE 52 HB 0.03 0.01 0.03 -0.04 1.89 1.92 1yvcA10 ILE 52 HG12 0.04 -0.01 -0.11 -0.04 1.49 1.37 1yvcA10 ILE 52 HG13 0.04 0.02 -0.55 -0.04 1.21 0.68 1yvcA10 ILE 52 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 1yvcA10 ILE 52 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.72 1yvcA10 ASN 53 H 0.03 0.15 0.11 -0.55 8.53 8.28 1yvcA10 ASN 53 HA 0.05 0.34 0.96 -0.75 4.76 5.35 1yvcA10 ASN 53 HB2 0.02 0.04 0.05 -0.04 2.88 2.95 1yvcA10 ASN 53 HB3 0.02 -0.12 0.04 -0.04 2.79 2.69 1yvcA10 ASN 53 HD21 0.01 -0.02 -0.11 -0.04 7.03 6.87 1yvcA10 ASN 53 HD22 -0.01 -0.01 -0.16 -0.04 7.74 7.52 1yvcA10 VAL 54 H 0.08 0.87 0.36 -0.55 8.24 9.00 1yvcA10 VAL 54 HA 0.06 0.31 0.83 -0.75 4.13 4.58 1yvcA10 VAL 54 HB 0.10 -0.05 -0.32 -0.04 2.12 1.80 1yvcA10 VAL 54 HG13 0.07 0.02 -0.48 -0.04 0.97 0.53 1yvcA10 VAL 54 HG23 0.13 0.00 -0.12 -0.04 0.95 0.92 1yvcA10 LYS 55 H 0.06 0.66 0.17 -0.55 8.42 8.76 1yvcA10 LYS 55 HA 0.05 0.38 1.00 -0.75 4.32 5.00 1yvcA10 LYS 55 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.79 1yvcA10 LYS 55 HB3 0.04 -0.02 0.15 -0.04 1.79 1.91 1yvcA10 LYS 55 HG2 0.04 -0.05 -0.45 -0.04 1.46 0.95 1yvcA10 LYS 55 HG3 0.01 0.07 -0.47 -0.04 1.46 1.03 1yvcA10 LYS 55 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.56 1yvcA10 LYS 55 HD3 0.02 0.05 -0.08 -0.04 1.68 1.62 1yvcA10 LYS 55 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 1yvcA10 LYS 55 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1yvcA10 VAL 56 H 0.13 0.38 0.02 -0.55 8.24 8.22 1yvcA10 VAL 56 HA 0.13 0.05 0.58 -0.75 4.13 4.13 1yvcA10 VAL 56 HB 0.12 -0.05 -0.00 -0.04 2.12 2.15 1yvcA10 VAL 56 HG13 0.11 0.01 -0.22 -0.04 0.97 0.82 1yvcA10 VAL 56 HG23 0.14 0.01 -0.14 -0.04 0.95 0.91 1yvcA10 THR 57 H 0.12 0.36 0.43 -0.55 8.28 8.65 1yvcA10 THR 57 HA 0.06 0.12 0.79 -0.75 4.39 4.61 1yvcA10 THR 57 HB 0.05 0.01 0.07 -0.04 4.32 4.41 1yvcA10 THR 57 HG23 0.05 0.03 -0.13 -0.04 1.22 1.13 1yvcA10 ALA 58 H 0.16 0.29 0.10 -0.55 8.40 8.41 1yvcA10 ALA 58 HA 0.10 0.21 0.92 -0.75 4.34 4.82 1yvcA10 ALA 58 HB3 0.17 0.01 0.03 -0.04 1.41 1.58 1yvcA10 VAL 59 H 0.09 0.20 0.05 -0.55 8.24 8.03 1yvcA10 VAL 59 HA 0.12 -0.03 0.81 -0.75 4.13 4.28 1yvcA10 VAL 59 HB 0.03 0.02 0.03 -0.04 2.12 2.15 1yvcA10 VAL 59 HG13 0.04 0.05 -0.08 -0.04 0.97 0.94 1yvcA10 VAL 59 HG23 0.04 -0.02 -0.08 -0.04 0.95 0.84 1yvcA10 LYS 60 H -0.02 0.39 0.30 -0.55 8.42 8.53 1yvcA10 LYS 60 HA -0.08 0.21 0.87 -0.75 4.32 4.57 1yvcA10 LYS 60 HB2 -0.79 0.21 0.13 -0.04 1.87 1.37 1yvcA10 LYS 60 HB3 -0.49 -0.25 0.22 -0.04 1.79 1.22 1yvcA10 LYS 60 HG2 0.22 0.01 -0.49 -0.04 1.46 1.16 1yvcA10 LYS 60 HG3 0.43 -0.04 -0.07 -0.04 1.46 1.74 1yvcA10 LYS 60 HD2 0.06 -0.06 0.03 -0.04 1.69 1.68 1yvcA10 LYS 60 HD3 0.03 0.15 0.09 -0.04 1.68 1.90 1yvcA10 LYS 60 HE2 0.17 -0.04 -0.06 -0.04 2.99 3.01 1yvcA10 LYS 60 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 1yvcA10 GLU 61 H -0.41 0.11 0.16 -0.55 8.60 7.92 1yvcA10 GLU 61 HA -0.08 0.09 0.29 -0.75 4.29 3.84 1yvcA10 GLU 61 HB2 -0.11 -0.10 0.16 -0.04 2.09 2.00 1yvcA10 GLU 61 HB3 -0.02 0.07 0.07 -0.04 1.99 2.06 1yvcA10 GLU 61 HG2 -0.18 -0.05 0.16 -0.04 2.34 2.23 1yvcA10 GLU 61 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1yvcA10 LYS 62 H -0.40 0.03 0.02 -0.55 8.42 7.52 1yvcA10 LYS 62 HA 0.10 0.25 0.77 -0.75 4.32 4.68 1yvcA10 LYS 62 HB2 0.01 0.02 0.20 -0.04 1.87 2.06 1yvcA10 LYS 62 HB3 0.05 0.07 -0.08 -0.04 1.79 1.79 1yvcA10 LYS 62 HG2 0.20 -0.10 -0.02 -0.04 1.46 1.50 1yvcA10 LYS 62 HG3 0.24 0.00 -0.09 -0.04 1.46 1.57 1yvcA10 LYS 62 HD2 0.05 0.03 0.01 -0.04 1.69 1.74 1yvcA10 LYS 62 HD3 0.07 0.02 -0.03 -0.04 1.68 1.71 1yvcA10 LYS 62 HE2 0.15 -0.03 -0.02 -0.04 2.99 3.05 1yvcA10 LYS 62 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 1yvcA10 PHE 63 H -0.48 0.15 -0.14 -0.55 8.34 7.32 1yvcA10 PHE 63 HA -0.90 0.26 0.76 -0.75 4.62 4.00 1yvcA10 PHE 63 HB2 -0.05 0.06 0.07 -0.04 3.15 3.18 1yvcA10 PHE 63 HB3 -0.19 0.08 -0.05 -0.04 3.06 2.86 1yvcA10 PHE 63 HD2 -0.23 0.06 -0.25 -0.04 7.28 6.82 1yvcA10 PHE 63 HE2 0.08 0.04 -0.04 -0.04 7.38 7.43 1yvcA10 PHE 63 HZ 0.05 0.04 -0.00 -0.04 7.32 7.37 1yvcA10 ALA 64 H -0.02 0.65 0.43 -0.55 8.40 8.91 1yvcA10 ALA 64 HA 0.05 0.17 1.15 -0.75 4.34 4.96 1yvcA10 ALA 64 HB3 0.29 0.00 -0.07 -0.04 1.41 1.59 1yvcA10 PHE 65 H 0.25 0.84 0.32 -0.55 8.34 9.20 1yvcA10 PHE 65 HA 0.23 0.21 1.10 -0.75 4.62 5.41 1yvcA10 PHE 65 HB2 0.11 0.02 0.23 -0.04 3.15 3.47 1yvcA10 PHE 65 HB3 0.11 0.02 0.04 -0.04 3.06 3.19 1yvcA10 PHE 65 HD2 0.13 0.08 -0.01 -0.04 7.28 7.44 1yvcA10 PHE 65 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 1yvcA10 PHE 65 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.25 1yvcA10 ALA 66 H 0.24 0.83 0.32 -0.55 8.40 9.24 1yvcA10 ALA 66 HA 0.15 0.10 0.97 -0.75 4.34 4.81 1yvcA10 ALA 66 HB3 0.12 -0.02 -0.33 -0.04 1.41 1.13 1yvcA10 GLU 67 H 0.09 0.48 0.13 -0.55 8.60 8.76 1yvcA10 GLU 67 HA 0.08 0.14 0.99 -0.75 4.29 4.75 1yvcA10 GLU 67 HB2 0.05 0.09 -0.04 -0.04 2.09 2.15 1yvcA10 GLU 67 HB3 0.06 0.02 -0.02 -0.04 1.99 2.02 1yvcA10 GLU 67 HG2 0.07 0.18 0.23 -0.04 2.34 2.78 1yvcA10 GLU 67 HG3 0.05 -0.06 0.06 -0.04 2.34 2.35 1yvcA10 ARG 68 H 0.06 0.13 0.09 -0.55 8.46 8.18 1yvcA10 ARG 68 HA 0.05 0.32 0.60 -0.75 4.34 4.55 1yvcA10 ARG 68 HB2 0.04 -0.02 -0.03 -0.04 1.90 1.84 1yvcA10 ARG 68 HB3 0.04 0.03 0.10 -0.04 1.80 1.93 1yvcA10 ARG 68 HG2 0.03 -0.08 -0.14 -0.04 1.67 1.44 1yvcA10 ARG 68 HG3 0.03 -0.06 0.01 -0.04 1.67 1.61 1yvcA10 ARG 68 HD2 0.03 -0.12 0.01 -0.04 3.22 3.09 1yvcA10 ARG 68 HD3 0.03 0.39 0.04 -0.04 3.22 3.64 1yvcA10 VAL 69 H 0.03 0.85 0.33 -0.55 8.24 8.90 1yvcA10 VAL 69 HA 0.02 0.13 0.50 -0.75 4.13 4.03 1yvcA10 VAL 69 HB 0.02 -0.05 -0.02 -0.04 2.12 2.03 1yvcA10 VAL 69 HG13 0.01 0.00 0.07 -0.04 0.97 1.01 1yvcA10 VAL 69 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 1yvcA10 LEU 70 H 0.02 0.05 -0.81 -0.55 8.37 7.09 1yvcA10 LEU 70 HA 0.01 0.24 0.64 -0.75 4.35 4.49 1yvcA10 LEU 70 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 1yvcA10 LEU 70 HB3 0.02 0.06 0.06 -0.04 1.64 1.74 1yvcA10 LEU 70 HG 0.02 -0.16 0.04 -0.04 1.64 1.50 1yvcA10 LEU 70 HD13 0.02 0.03 0.12 -0.04 0.93 1.05 1yvcA10 LEU 70 HD23 0.01 0.06 -0.12 -0.04 0.89 0.80