============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 61 1.000 -5.826 12.345 -4.136 -99.200 -91.000 HIS 63 0.900 2.721 11.463 -11.617 -99.200 -91.000 PHE 65 1.000 -5.223 7.466 -6.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yzcA10 ALA 1 HA -0.00 -0.05 0.16 -0.75 4.34 3.69 1yzcA10 ALA 1 HB3 -0.00 -0.04 0.03 -0.04 1.41 1.36 1yzcA10 ASP 2 H -0.00 0.02 0.06 -0.55 8.40 7.94 1yzcA10 ASP 2 HA -0.00 -0.03 0.33 -0.75 4.63 4.17 1yzcA10 ASP 2 HB2 -0.00 -0.28 0.16 -0.04 2.71 2.55 1yzcA10 ASP 2 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 1yzcA10 LEU 3 H -0.00 -0.09 0.19 -0.55 8.37 7.92 1yzcA10 LEU 3 HA -0.00 0.31 0.82 -0.75 4.35 4.73 1yzcA10 LEU 3 HB2 -0.00 -0.12 -0.06 -0.04 1.64 1.42 1yzcA10 LEU 3 HB3 -0.00 0.00 -0.03 -0.04 1.64 1.58 1yzcA10 LEU 3 HG -0.00 -0.11 -0.24 -0.04 1.64 1.25 1yzcA10 LEU 3 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1yzcA10 LEU 3 HD23 -0.00 0.10 -0.21 -0.04 0.89 0.74 1yzcA10 GLU 4 H -0.00 -0.08 0.17 -0.55 8.60 8.14 1yzcA10 GLU 4 HA -0.00 0.01 0.32 -0.75 4.29 3.86 1yzcA10 GLU 4 HB2 -0.00 0.25 -0.02 -0.04 2.09 2.28 1yzcA10 GLU 4 HB3 -0.00 -0.03 0.18 -0.04 1.99 2.10 1yzcA10 GLU 4 HG2 -0.00 -0.09 -0.30 -0.04 2.34 1.91 1yzcA10 GLU 4 HG3 -0.00 0.07 -0.12 -0.04 2.34 2.24 1yzcA10 ASP 5 H -0.00 -0.01 -0.45 -0.55 8.40 7.39 1yzcA10 ASP 5 HA 0.00 0.10 0.46 -0.75 4.63 4.43 1yzcA10 ASP 5 HB2 -0.00 0.26 -0.27 -0.04 2.71 2.66 1yzcA10 ASP 5 HB3 -0.00 0.02 -0.04 -0.04 2.70 2.63 1yzcA10 ASN 6 H -0.00 0.20 0.06 -0.55 8.53 8.24 1yzcA10 ASN 6 HA -0.00 -0.04 0.33 -0.75 4.76 4.29 1yzcA10 ASN 6 HB2 -0.00 0.10 -0.32 -0.04 2.88 2.61 1yzcA10 ASN 6 HB3 -0.00 0.03 0.22 -0.04 2.79 2.99 1yzcA10 ASN 6 HD21 -0.00 0.05 0.00 -0.04 7.03 7.04 1yzcA10 ASN 6 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1yzcA10 ASP 7 H 0.00 -0.07 -0.33 -0.55 8.40 7.45 1yzcA10 ASP 7 HA 0.00 0.27 0.67 -0.75 4.63 4.81 1yzcA10 ASP 7 HB2 0.00 0.01 0.12 -0.04 2.71 2.81 1yzcA10 ASP 7 HB3 0.00 0.26 -0.22 -0.04 2.70 2.70 1yzcA10 GLU 8 H 0.00 0.27 0.07 -0.55 8.60 8.39 1yzcA10 GLU 8 HA 0.00 0.11 0.58 -0.75 4.29 4.23 1yzcA10 GLU 8 HB2 0.00 0.05 0.09 -0.04 2.09 2.20 1yzcA10 GLU 8 HB3 0.00 0.05 0.20 -0.04 1.99 2.21 1yzcA10 GLU 8 HG2 0.00 -0.06 0.03 -0.04 2.34 2.28 1yzcA10 GLU 8 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 1yzcA10 THR 9 H 0.00 -0.05 -1.02 -0.55 8.28 6.65 1yzcA10 THR 9 HA 0.00 0.23 0.57 -0.75 4.39 4.44 1yzcA10 THR 9 HB 0.00 -0.23 -0.05 -0.04 4.32 4.00 1yzcA10 THR 9 HG23 0.00 0.04 0.05 -0.04 1.22 1.27 1yzcA10 GLY 10 H 0.00 0.04 -0.78 -0.55 8.43 7.14 1yzcA10 GLY 10 HA2 0.00 -0.02 0.24 -0.51 4.01 3.71 1yzcA10 GLY 10 HA3 0.00 0.11 0.36 -0.51 4.01 3.97 1yzcA10 ASN 11 H 0.00 0.05 -0.21 -0.55 8.53 7.82 1yzcA10 ASN 11 HA -0.00 0.27 0.51 -0.75 4.76 4.79 1yzcA10 ASN 11 HB2 -0.00 -0.07 -0.03 -0.04 2.88 2.73 1yzcA10 ASN 11 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.74 1yzcA10 ASN 11 HD21 -0.00 0.05 0.01 -0.04 7.03 7.04 1yzcA10 ASN 11 HD22 -0.00 0.07 0.02 -0.04 7.74 7.79 1yzcA10 ASP 12 H -0.00 0.15 0.06 -0.55 8.40 8.06 1yzcA10 ASP 12 HA -0.00 0.24 0.70 -0.75 4.63 4.81 1yzcA10 ASP 12 HB2 -0.00 0.03 0.03 -0.04 2.71 2.73 1yzcA10 ASP 12 HB3 -0.00 0.01 0.04 -0.04 2.70 2.70 1yzcA10 ASN 13 H -0.00 0.01 -0.45 -0.55 8.53 7.54 1yzcA10 ASN 13 HA -0.00 0.12 0.55 -0.75 4.76 4.68 1yzcA10 ASN 13 HB2 -0.00 -0.00 0.06 -0.04 2.88 2.90 1yzcA10 ASN 13 HB3 -0.00 0.01 0.11 -0.04 2.79 2.86 1yzcA10 ASN 13 HD21 -0.00 -0.09 0.10 -0.04 7.03 7.00 1yzcA10 ASN 13 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 1yzcA10 GLY 14 H 0.00 0.23 -0.13 -0.55 8.43 7.99 1yzcA10 GLY 14 HA2 0.00 0.19 0.60 -0.51 4.01 4.29 1yzcA10 GLY 14 HA3 0.00 0.08 0.32 -0.51 4.01 3.90 1yzcA10 LYS 15 H 0.00 0.21 -0.04 -0.55 8.42 8.04 1yzcA10 LYS 15 HA 0.00 0.18 0.47 -0.75 4.32 4.22 1yzcA10 LYS 15 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 1yzcA10 LYS 15 HB3 0.00 0.07 0.12 -0.04 1.79 1.95 1yzcA10 LYS 15 HG2 0.00 -0.21 -0.01 -0.04 1.46 1.21 1yzcA10 LYS 15 HG3 0.00 0.09 -0.01 -0.04 1.46 1.50 1yzcA10 LYS 15 HD2 0.00 0.01 -0.05 -0.04 1.69 1.60 1yzcA10 LYS 15 HD3 0.00 0.05 -0.09 -0.04 1.68 1.60 1yzcA10 LYS 15 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1yzcA10 LYS 15 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 1yzcA10 GLY 16 H 0.00 0.18 -1.25 -0.55 8.43 6.82 1yzcA10 GLY 16 HA2 0.00 0.08 0.57 -0.51 4.01 4.15 1yzcA10 GLY 16 HA3 0.00 0.09 0.24 -0.51 4.01 3.83 1yzcA10 GLY 17 H 0.00 0.22 -0.39 -0.55 8.43 7.72 1yzcA10 GLY 17 HA2 0.00 0.14 0.59 -0.51 4.01 4.23 1yzcA10 GLY 17 HA3 0.00 0.08 0.30 -0.51 4.01 3.88 1yzcA10 GLU 18 H 0.00 0.02 -0.64 -0.55 8.60 7.43 1yzcA10 GLU 18 HA 0.00 0.17 0.53 -0.75 4.29 4.24 1yzcA10 GLU 18 HB2 0.00 -0.04 -0.31 -0.04 2.09 1.71 1yzcA10 GLU 18 HB3 0.00 0.02 -0.05 -0.04 1.99 1.93 1yzcA10 GLU 18 HG2 0.00 0.02 0.13 -0.04 2.34 2.46 1yzcA10 GLU 18 HG3 0.00 0.05 0.08 -0.04 2.34 2.43 1yzcA10 LYS 19 H 0.00 -0.02 -0.16 -0.55 8.42 7.69 1yzcA10 LYS 19 HA 0.00 0.17 0.48 -0.75 4.32 4.22 1yzcA10 LYS 19 HB2 0.00 0.10 0.13 -0.04 1.87 2.06 1yzcA10 LYS 19 HB3 0.00 -0.09 0.24 -0.04 1.79 1.90 1yzcA10 LYS 19 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1yzcA10 LYS 19 HG3 0.00 -0.26 -0.13 -0.04 1.46 1.03 1yzcA10 LYS 19 HD2 0.00 0.08 -0.14 -0.04 1.69 1.59 1yzcA10 LYS 19 HD3 0.00 0.07 -0.00 -0.04 1.68 1.71 1yzcA10 LYS 19 HE2 0.00 -0.13 -0.03 -0.04 2.99 2.79 1yzcA10 LYS 19 HE3 0.00 0.06 -0.04 -0.04 2.99 2.98 1yzcA10 ALA 20 H 0.00 0.08 0.05 -0.55 8.40 7.99 1yzcA10 ALA 20 HA 0.00 -0.10 0.34 -0.75 4.34 3.82 1yzcA10 ALA 20 HB3 0.00 0.09 -0.04 -0.04 1.41 1.41 1yzcA10 ASP 21 H 0.00 -0.01 -0.01 -0.55 8.40 7.83 1yzcA10 ASP 21 HA 0.00 0.30 0.51 -0.75 4.63 4.68 1yzcA10 ASP 21 HB2 0.00 0.05 0.04 -0.04 2.71 2.76 1yzcA10 ASP 21 HB3 0.00 -0.36 0.02 -0.04 2.70 2.32 1yzcA10 ASN 22 H 0.00 -0.13 -0.62 -0.55 8.53 7.24 1yzcA10 ASN 22 HA 0.00 -0.07 0.32 -0.75 4.76 4.25 1yzcA10 ASN 22 HB2 0.00 0.18 -0.37 -0.04 2.88 2.65 1yzcA10 ASN 22 HB3 0.00 0.01 0.08 -0.04 2.79 2.85 1yzcA10 ASN 22 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.97 1yzcA10 ASN 22 HD22 0.00 0.19 -0.09 -0.04 7.74 7.80 1yzcA10 ALA 23 H 0.00 0.06 0.01 -0.55 8.40 7.92 1yzcA10 ALA 23 HA 0.00 0.07 0.36 -0.75 4.34 4.02 1yzcA10 ALA 23 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1yzcA10 ALA 24 H 0.00 0.45 -0.64 -0.55 8.40 7.66 1yzcA10 ALA 24 HA 0.00 0.17 0.44 -0.75 4.34 4.20 1yzcA10 ALA 24 HB3 0.00 0.06 0.05 -0.04 1.41 1.48 1yzcA10 GLN 25 H 0.00 0.09 -0.08 -0.55 8.47 7.93 1yzcA10 GLN 25 HA 0.00 0.13 0.32 -0.75 4.36 4.06 1yzcA10 GLN 25 HB2 0.00 0.11 0.09 -0.04 2.15 2.31 1yzcA10 GLN 25 HB3 0.00 -0.04 0.11 -0.04 2.02 2.06 1yzcA10 GLN 25 HG2 0.00 -0.11 0.03 -0.04 2.40 2.28 1yzcA10 GLN 25 HG3 0.00 -0.16 -0.15 -0.04 2.39 2.04 1yzcA10 GLN 25 HE21 0.00 -0.08 -0.11 -0.04 6.97 6.74 1yzcA10 GLN 25 HE22 0.00 0.10 -0.10 -0.04 7.69 7.65 1yzcA10 VAL 26 H 0.00 -0.09 -1.05 -0.55 8.24 6.55 1yzcA10 VAL 26 HA 0.00 0.09 0.39 -0.75 4.13 3.86 1yzcA10 VAL 26 HB 0.00 0.18 0.12 -0.04 2.12 2.39 1yzcA10 VAL 26 HG13 0.00 0.04 -0.07 -0.04 0.97 0.90 1yzcA10 VAL 26 HG23 0.00 -0.02 0.02 -0.04 0.95 0.91 1yzcA10 LYS 27 H 0.00 0.51 0.05 -0.55 8.42 8.43 1yzcA10 LYS 27 HA 0.00 0.05 0.46 -0.75 4.32 4.08 1yzcA10 LYS 27 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1yzcA10 LYS 27 HB3 0.00 0.06 0.16 -0.04 1.79 1.97 1yzcA10 LYS 27 HG2 0.00 0.16 0.24 -0.04 1.46 1.82 1yzcA10 LYS 27 HG3 0.00 -0.03 -0.17 -0.04 1.46 1.22 1yzcA10 LYS 27 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1yzcA10 LYS 27 HD3 0.00 0.05 0.04 -0.04 1.68 1.74 1yzcA10 LYS 27 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1yzcA10 LYS 27 HE3 0.00 -0.04 0.04 -0.04 2.99 2.96 1yzcA10 ASP 28 H 0.00 0.44 -0.23 -0.55 8.40 8.06 1yzcA10 ASP 28 HA 0.00 0.04 0.33 -0.75 4.63 4.25 1yzcA10 ASP 28 HB2 0.00 -0.01 0.04 -0.04 2.71 2.70 1yzcA10 ASP 28 HB3 0.00 0.00 -0.02 -0.04 2.70 2.65 1yzcA10 ALA 29 H 0.00 0.42 -0.39 -0.55 8.40 7.88 1yzcA10 ALA 29 HA 0.00 0.01 0.44 -0.75 4.34 4.04 1yzcA10 ALA 29 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1yzcA10 LEU 30 H 0.01 0.39 -0.12 -0.55 8.37 8.10 1yzcA10 LEU 30 HA 0.01 0.03 0.43 -0.75 4.35 4.06 1yzcA10 LEU 30 HB2 0.01 0.04 0.18 -0.04 1.64 1.82 1yzcA10 LEU 30 HB3 0.01 0.04 0.09 -0.04 1.64 1.73 1yzcA10 LEU 30 HG 0.00 0.22 0.14 -0.04 1.64 1.97 1yzcA10 LEU 30 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.64 1yzcA10 LEU 30 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1yzcA10 THR 31 H 0.01 0.78 -0.00 -0.55 8.28 8.52 1yzcA10 THR 31 HA 0.01 -0.00 0.40 -0.75 4.39 4.05 1yzcA10 THR 31 HB 0.01 -0.03 -0.02 -0.04 4.32 4.23 1yzcA10 THR 31 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1yzcA10 LYS 32 H 0.01 0.53 -0.43 -0.55 8.42 7.97 1yzcA10 LYS 32 HA 0.01 -0.03 0.42 -0.75 4.32 3.96 1yzcA10 LYS 32 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 1yzcA10 LYS 32 HB3 0.01 0.15 0.24 -0.04 1.79 2.14 1yzcA10 LYS 32 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 1yzcA10 LYS 32 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.38 1yzcA10 LYS 32 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 1yzcA10 LYS 32 HD3 0.01 0.06 -0.34 -0.04 1.68 1.37 1yzcA10 LYS 32 HE2 0.00 -0.03 -0.10 -0.04 2.99 2.82 1yzcA10 LYS 32 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1yzcA10 MET 33 H 0.01 0.57 -0.10 -0.55 8.47 8.40 1yzcA10 MET 33 HA 0.01 -0.02 0.40 -0.75 4.52 4.17 1yzcA10 MET 33 HB2 0.02 0.14 0.14 -0.04 2.15 2.40 1yzcA10 MET 33 HB3 0.02 -0.06 0.05 -0.04 2.03 1.99 1yzcA10 MET 33 HG2 0.01 -0.07 0.05 -0.04 2.63 2.58 1yzcA10 MET 33 HG3 0.01 0.28 0.13 -0.04 2.56 2.94 1yzcA10 MET 33 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1yzcA10 ARG 34 H 0.02 0.39 -0.37 -0.55 8.46 7.96 1yzcA10 ARG 34 HA 0.05 -0.01 0.39 -0.75 4.34 4.02 1yzcA10 ARG 34 HB2 0.03 -0.02 0.10 -0.04 1.90 1.98 1yzcA10 ARG 34 HB3 0.02 0.21 0.22 -0.04 1.80 2.22 1yzcA10 ARG 34 HG2 0.03 0.01 -0.27 -0.04 1.67 1.40 1yzcA10 ARG 34 HG3 0.06 -0.05 0.00 -0.04 1.67 1.64 1yzcA10 ARG 34 HD2 0.04 -0.01 0.01 -0.04 3.22 3.21 1yzcA10 ARG 34 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 1yzcA10 ALA 35 H 0.02 0.54 -0.04 -0.55 8.40 8.37 1yzcA10 ALA 35 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 1yzcA10 ALA 35 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1yzcA10 ALA 36 H 0.01 0.43 -0.45 -0.55 8.40 7.85 1yzcA10 ALA 36 HA 0.00 -0.02 0.42 -0.75 4.34 3.99 1yzcA10 ALA 36 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1yzcA10 ALA 37 H 0.03 0.55 -0.07 -0.55 8.40 8.37 1yzcA10 ALA 37 HA 0.05 -0.03 0.40 -0.75 4.34 4.00 1yzcA10 ALA 37 HB3 0.12 0.02 0.15 -0.04 1.41 1.66 1yzcA10 LEU 38 H 0.00 0.51 -0.11 -0.55 8.37 8.23 1yzcA10 LEU 38 HA -0.10 0.03 0.44 -0.75 4.35 3.97 1yzcA10 LEU 38 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 1yzcA10 LEU 38 HB3 -0.05 -0.01 0.04 -0.04 1.64 1.58 1yzcA10 LEU 38 HG 0.01 0.19 0.06 -0.04 1.64 1.86 1yzcA10 LEU 38 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 1yzcA10 LEU 38 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1yzcA10 ASP 39 H -0.02 0.75 -0.14 -0.55 8.40 8.44 1yzcA10 ASP 39 HA -0.03 0.01 0.37 -0.75 4.63 4.23 1yzcA10 ASP 39 HB2 -0.02 0.12 0.13 -0.04 2.71 2.90 1yzcA10 ASP 39 HB3 -0.02 -0.01 0.19 -0.04 2.70 2.81 1yzcA10 ALA 40 H -0.03 0.60 -0.02 -0.55 8.40 8.41 1yzcA10 ALA 40 HA -0.05 -0.01 0.32 -0.75 4.34 3.85 1yzcA10 ALA 40 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.44 1yzcA10 GLN 41 H -0.09 0.24 -1.01 -0.55 8.47 7.06 1yzcA10 GLN 41 HA -0.34 -0.08 0.47 -0.75 4.36 3.65 1yzcA10 GLN 41 HB2 -0.16 0.16 0.16 -0.04 2.15 2.27 1yzcA10 GLN 41 HB3 -0.14 0.18 0.28 -0.04 2.02 2.30 1yzcA10 GLN 41 HG2 -0.20 0.00 -0.15 -0.04 2.40 2.01 1yzcA10 GLN 41 HG3 -0.44 -0.08 -0.02 -0.04 2.39 1.82 1yzcA10 GLN 41 HE21 -0.29 0.07 -0.06 -0.04 6.97 6.64 1yzcA10 GLN 41 HE22 -0.49 -0.05 -0.03 -0.04 7.69 7.08 1yzcA10 LYS 42 H -0.22 0.28 0.29 -0.55 8.42 8.22 1yzcA10 LYS 42 HA -0.11 -0.05 0.33 -0.75 4.32 3.75 1yzcA10 LYS 42 HB2 -0.10 0.14 0.02 -0.04 1.87 1.89 1yzcA10 LYS 42 HB3 -0.08 -0.03 0.18 -0.04 1.79 1.82 1yzcA10 LYS 42 HG2 -0.34 -0.08 -0.08 -0.04 1.46 0.92 1yzcA10 LYS 42 HG3 -0.15 0.00 -0.05 -0.04 1.46 1.22 1yzcA10 LYS 42 HD2 -0.12 0.03 0.09 -0.04 1.69 1.65 1yzcA10 LYS 42 HD3 -0.19 -0.07 0.03 -0.04 1.68 1.42 1yzcA10 LYS 42 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 1yzcA10 LYS 42 HE3 -0.05 0.05 0.03 -0.04 2.99 2.98 1yzcA10 ALA 43 H -0.08 -0.04 -0.44 -0.55 8.40 7.29 1yzcA10 ALA 43 HA -0.04 0.09 0.83 -0.75 4.34 4.47 1yzcA10 ALA 43 HB3 -0.05 0.05 0.03 -0.04 1.41 1.40 1yzcA10 THR 44 H -0.05 0.27 0.04 -0.55 8.28 7.99 1yzcA10 THR 44 HA -0.03 0.17 0.69 -0.75 4.39 4.47 1yzcA10 THR 44 HB -0.03 -0.06 -0.01 -0.04 4.32 4.18 1yzcA10 THR 44 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 1yzcA10 PRO 45 HA -0.05 -0.06 0.40 -0.51 4.44 4.22 1yzcA10 PRO 45 HB2 -0.03 0.04 0.17 -0.04 2.28 2.42 1yzcA10 PRO 45 HB3 -0.04 0.15 0.18 -0.04 2.02 2.27 1yzcA10 PRO 45 HG2 -0.04 0.06 -0.02 -0.04 2.03 1.99 1yzcA10 PRO 45 HG3 -0.05 -0.04 0.03 -0.04 2.03 1.93 1yzcA10 PRO 45 HD2 -0.04 0.28 -0.40 -0.04 3.68 3.47 1yzcA10 PRO 45 HD3 -0.06 -0.12 -0.18 -0.04 3.65 3.25 1yzcA10 PRO 46 HA -0.02 0.18 0.64 -0.51 4.44 4.73 1yzcA10 PRO 46 HB2 -0.01 -0.02 0.13 -0.04 2.28 2.33 1yzcA10 PRO 46 HB3 -0.02 0.07 0.14 -0.04 2.02 2.18 1yzcA10 PRO 46 HG2 -0.02 -0.07 0.19 -0.04 2.03 2.09 1yzcA10 PRO 46 HG3 -0.03 0.10 0.13 -0.04 2.03 2.19 1yzcA10 PRO 46 HD2 -0.04 -0.12 0.29 -0.04 3.68 3.77 1yzcA10 PRO 46 HD3 -0.05 0.16 -0.00 -0.04 3.65 3.72 1yzcA10 LYS 47 H -0.02 0.13 0.17 -0.55 8.42 8.15 1yzcA10 LYS 47 HA -0.01 0.20 0.61 -0.75 4.32 4.36 1yzcA10 LYS 47 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1yzcA10 LYS 47 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 1yzcA10 LYS 47 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.47 1yzcA10 LYS 47 HG3 -0.01 -0.06 0.08 -0.04 1.46 1.43 1yzcA10 LYS 47 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1yzcA10 LYS 47 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1yzcA10 LYS 47 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1yzcA10 LYS 47 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1yzcA10 LEU 48 H -0.03 0.05 -0.25 -0.55 8.37 7.59 1yzcA10 LEU 48 HA -0.03 -0.06 0.64 -0.75 4.35 4.15 1yzcA10 LEU 48 HB2 -0.05 0.05 0.21 -0.04 1.64 1.80 1yzcA10 LEU 48 HB3 -0.05 -0.06 0.12 -0.04 1.64 1.60 1yzcA10 LEU 48 HG -0.06 -0.05 0.12 -0.04 1.64 1.62 1yzcA10 LEU 48 HD13 -0.14 0.04 0.13 -0.04 0.93 0.92 1yzcA10 LEU 48 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1yzcA10 GLU 49 H -0.01 0.06 0.27 -0.55 8.60 8.36 1yzcA10 GLU 49 HA -0.02 0.18 0.63 -0.75 4.29 4.33 1yzcA10 GLU 49 HB2 -0.01 0.10 -0.43 -0.04 2.09 1.70 1yzcA10 GLU 49 HB3 -0.01 -0.01 -0.06 -0.04 1.99 1.87 1yzcA10 GLU 49 HG2 -0.01 0.09 0.07 -0.04 2.34 2.44 1yzcA10 GLU 49 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 1yzcA10 ASP 50 H -0.01 -0.37 0.28 -0.55 8.40 7.75 1yzcA10 ASP 50 HA -0.01 0.13 0.38 -0.75 4.63 4.38 1yzcA10 ASP 50 HB2 -0.00 0.19 -0.22 -0.04 2.71 2.64 1yzcA10 ASP 50 HB3 -0.00 -0.02 -0.05 -0.04 2.70 2.58 1yzcA10 LYS 51 H -0.01 -0.28 0.22 -0.55 8.42 7.80 1yzcA10 LYS 51 HA 0.00 0.21 0.88 -0.75 4.32 4.65 1yzcA10 LYS 51 HB2 -0.01 -0.15 0.27 -0.04 1.87 1.94 1yzcA10 LYS 51 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 1yzcA10 LYS 51 HG2 0.00 0.10 0.02 -0.04 1.46 1.54 1yzcA10 LYS 51 HG3 -0.00 -0.09 0.06 -0.04 1.46 1.38 1yzcA10 LYS 51 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.61 1yzcA10 LYS 51 HD3 0.01 -0.12 0.02 -0.04 1.68 1.55 1yzcA10 LYS 51 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1yzcA10 LYS 51 HE3 0.00 0.08 0.02 -0.04 2.99 3.05 1yzcA10 SER 52 H -0.01 -0.04 0.14 -0.55 8.46 8.00 1yzcA10 SER 52 HA -0.01 0.06 0.33 -0.75 4.49 4.11 1yzcA10 SER 52 HB2 -0.00 -0.08 -0.48 -0.04 3.95 3.34 1yzcA10 SER 52 HB3 0.00 0.12 -0.01 -0.04 3.93 4.00 1yzcA10 PRO 53 HA 0.05 -0.07 0.31 -0.51 4.44 4.21 1yzcA10 PRO 53 HB2 0.03 0.07 0.15 -0.04 2.28 2.49 1yzcA10 PRO 53 HB3 0.05 -0.00 0.16 -0.04 2.02 2.18 1yzcA10 PRO 53 HG2 0.03 0.07 0.08 -0.04 2.03 2.17 1yzcA10 PRO 53 HG3 0.05 0.01 0.08 -0.04 2.03 2.12 1yzcA10 PRO 53 HD2 0.01 0.17 0.13 -0.04 3.68 3.95 1yzcA10 PRO 53 HD3 0.01 0.06 0.19 -0.04 3.65 3.87 1yzcA10 ASP 54 H 0.02 0.96 -0.73 -0.55 8.40 8.10 1yzcA10 ASP 54 HA 0.01 0.07 0.63 -0.75 4.63 4.59 1yzcA10 ASP 54 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 1yzcA10 ASP 54 HB3 0.01 -0.16 0.33 -0.04 2.70 2.84 1yzcA10 SER 55 H 0.02 0.10 0.16 -0.55 8.46 8.19 1yzcA10 SER 55 HA 0.02 0.18 0.47 -0.75 4.49 4.40 1yzcA10 SER 55 HB2 0.02 0.05 0.16 -0.04 3.95 4.13 1yzcA10 SER 55 HB3 0.02 -0.20 0.02 -0.04 3.93 3.73 1yzcA10 PRO 56 HA 0.03 0.12 0.32 -0.51 4.44 4.41 1yzcA10 PRO 56 HB2 0.04 -0.04 -0.00 -0.04 2.28 2.23 1yzcA10 PRO 56 HB3 0.03 0.05 0.14 -0.04 2.02 2.19 1yzcA10 PRO 56 HG2 0.02 0.10 0.02 -0.04 2.03 2.13 1yzcA10 PRO 56 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 1yzcA10 PRO 56 HD2 0.02 0.03 0.12 -0.04 3.68 3.82 1yzcA10 PRO 56 HD3 0.02 0.21 0.21 -0.04 3.65 4.05 1yzcA10 GLU 57 H 0.04 0.10 -1.40 -0.55 8.60 6.80 1yzcA10 GLU 57 HA 0.08 -0.02 0.23 -0.75 4.29 3.83 1yzcA10 GLU 57 HB2 0.03 -0.05 -0.00 -0.04 2.09 2.02 1yzcA10 GLU 57 HB3 0.05 0.21 -0.05 -0.04 1.99 2.16 1yzcA10 GLU 57 HG2 0.07 0.03 -0.43 -0.04 2.34 1.97 1yzcA10 GLU 57 HG3 0.05 -0.03 -0.11 -0.04 2.34 2.21 1yzcA10 MET 58 H 0.09 0.29 -0.32 -0.55 8.47 7.99 1yzcA10 MET 58 HA 0.29 0.04 0.35 -0.75 4.52 4.45 1yzcA10 MET 58 HB2 0.09 0.04 0.07 -0.04 2.15 2.32 1yzcA10 MET 58 HB3 0.07 0.01 0.01 -0.04 2.03 2.08 1yzcA10 MET 58 HG2 0.07 -0.03 -0.08 -0.04 2.63 2.56 1yzcA10 MET 58 HG3 0.17 -0.00 0.04 -0.04 2.56 2.73 1yzcA10 MET 58 HE3 0.03 0.00 -0.04 -0.04 2.10 2.05 1yzcA10 LYS 59 H 0.07 0.20 -0.19 -0.55 8.42 7.95 1yzcA10 LYS 59 HA 0.03 0.04 0.49 -0.75 4.32 4.12 1yzcA10 LYS 59 HB2 0.04 0.04 0.21 -0.04 1.87 2.12 1yzcA10 LYS 59 HB3 0.01 0.00 0.06 -0.04 1.79 1.82 1yzcA10 LYS 59 HG2 0.03 -0.06 0.06 -0.04 1.46 1.45 1yzcA10 LYS 59 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 1yzcA10 LYS 59 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1yzcA10 LYS 59 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1yzcA10 LYS 59 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1yzcA10 LYS 59 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 1yzcA10 ASP 60 H 0.09 0.49 -0.00 -0.55 8.40 8.44 1yzcA10 ASP 60 HA 0.13 0.01 0.40 -0.75 4.63 4.41 1yzcA10 ASP 60 HB2 0.10 -0.02 0.05 -0.04 2.71 2.79 1yzcA10 ASP 60 HB3 0.08 0.08 0.11 -0.04 2.70 2.93 1yzcA10 PHE 61 H 0.24 0.46 -0.57 -0.55 8.34 7.92 1yzcA10 PHE 61 HA 0.11 -0.01 0.47 -0.75 4.62 4.44 1yzcA10 PHE 61 HB2 0.06 -0.07 0.04 -0.04 3.15 3.14 1yzcA10 PHE 61 HB3 0.07 0.11 0.23 -0.04 3.06 3.43 1yzcA10 PHE 61 HD2 0.12 -0.06 0.02 -0.04 7.28 7.31 1yzcA10 PHE 61 HE2 -0.17 0.01 -0.05 -0.04 7.38 7.13 1yzcA10 PHE 61 HZ -0.13 0.03 -0.06 -0.04 7.32 7.12 1yzcA10 ARG 62 H -0.04 0.65 0.07 -0.55 8.46 8.59 1yzcA10 ARG 62 HA -0.31 0.04 0.43 -0.75 4.34 3.74 1yzcA10 ARG 62 HB2 -0.07 0.03 0.25 -0.04 1.90 2.08 1yzcA10 ARG 62 HB3 -0.13 -0.03 0.03 -0.04 1.80 1.63 1yzcA10 ARG 62 HG2 -0.51 -0.03 0.04 -0.04 1.67 1.13 1yzcA10 ARG 62 HG3 -0.18 0.15 0.13 -0.04 1.67 1.73 1yzcA10 ARG 62 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.11 1yzcA10 ARG 62 HD3 -0.10 -0.01 0.01 -0.04 3.22 3.08 1yzcA10 HIS 63 H 0.07 0.65 0.09 -0.55 8.41 8.67 1yzcA10 HIS 63 HA -0.12 0.02 0.42 -0.75 4.63 4.19 1yzcA10 HIS 63 HB2 -0.04 0.01 0.11 -0.04 3.26 3.30 1yzcA10 HIS 63 HB3 -0.02 -0.01 0.01 -0.04 3.20 3.14 1yzcA10 HIS 63 HD2 -0.01 -0.00 -0.08 -0.04 6.97 6.83 1yzcA10 HIS 63 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66 1yzcA10 GLY 64 H 0.08 0.40 -0.29 -0.55 8.43 8.07 1yzcA10 GLY 64 HA2 -0.07 -0.05 0.48 -0.51 4.01 3.85 1yzcA10 GLY 64 HA3 0.07 0.16 0.37 -0.51 4.01 4.10 1yzcA10 PHE 65 H 0.24 0.65 0.04 -0.55 8.34 8.71 1yzcA10 PHE 65 HA 0.05 -0.04 0.46 -0.75 4.62 4.33 1yzcA10 PHE 65 HB2 0.16 -0.05 0.10 -0.04 3.15 3.31 1yzcA10 PHE 65 HB3 0.28 0.21 0.21 -0.04 3.06 3.72 1yzcA10 PHE 65 HD2 -0.15 0.03 -0.02 -0.04 7.28 7.09 1yzcA10 PHE 65 HE2 -0.11 -0.04 -0.05 -0.04 7.38 7.14 1yzcA10 PHE 65 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 1yzcA10 ASP 66 H -0.44 0.34 -0.63 -0.55 8.40 7.12 1yzcA10 ASP 66 HA -0.71 0.02 0.46 -0.75 4.63 3.64 1yzcA10 ASP 66 HB2 -0.55 0.13 0.13 -0.04 2.71 2.38 1yzcA10 ASP 66 HB3 -0.33 0.09 0.17 -0.04 2.70 2.59 1yzcA10 ILE 67 H -0.27 0.53 -0.07 -0.55 8.25 7.89 1yzcA10 ILE 67 HA -0.15 0.00 0.42 -0.75 4.18 3.70 1yzcA10 ILE 67 HB -0.16 0.09 0.24 -0.04 1.89 2.01 1yzcA10 ILE 67 HG12 -0.27 -0.06 0.04 -0.04 1.49 1.16 1yzcA10 ILE 67 HG13 -0.50 0.17 0.17 -0.04 1.21 1.01 1yzcA10 ILE 67 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1yzcA10 ILE 67 HD13 -0.44 -0.03 -0.04 -0.04 0.88 0.33 1yzcA10 LEU 68 H -0.06 0.59 -0.05 -0.55 8.37 8.31 1yzcA10 LEU 68 HA -0.01 -0.00 0.34 -0.75 4.35 3.93 1yzcA10 LEU 68 HB2 0.07 0.08 0.16 -0.04 1.64 1.92 1yzcA10 LEU 68 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.62 1yzcA10 LEU 68 HG 0.01 0.03 0.05 -0.04 1.64 1.69 1yzcA10 LEU 68 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 1yzcA10 LEU 68 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 1yzcA10 VAL 69 H 0.02 0.54 -0.18 -0.55 8.24 8.07 1yzcA10 VAL 69 HA 0.05 -0.06 0.40 -0.75 4.13 3.77 1yzcA10 VAL 69 HB 0.01 0.29 0.23 -0.04 2.12 2.61 1yzcA10 VAL 69 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 1yzcA10 VAL 69 HG23 0.25 -0.03 0.07 -0.04 0.95 1.19 1yzcA10 GLY 70 H -0.07 0.56 -0.42 -0.55 8.43 7.95 1yzcA10 GLY 70 HA2 -0.04 -0.04 0.46 -0.51 4.01 3.88 1yzcA10 GLY 70 HA3 -0.06 0.04 0.37 -0.51 4.01 3.85 1yzcA10 GLN 71 H -0.03 0.80 0.07 -0.55 8.47 8.77 1yzcA10 GLN 71 HA -0.02 0.03 0.62 -0.75 4.36 4.24 1yzcA10 GLN 71 HB2 -0.01 -0.05 -0.00 -0.04 2.15 2.05 1yzcA10 GLN 71 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 1yzcA10 GLN 71 HG2 -0.04 0.03 0.05 -0.04 2.40 2.40 1yzcA10 GLN 71 HG3 -0.02 0.19 0.23 -0.04 2.39 2.76 1yzcA10 GLN 71 HE21 -0.03 -0.07 -0.36 -0.04 6.97 6.48 1yzcA10 GLN 71 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 1yzcA10 ILE 72 H -0.00 0.63 -0.16 -0.55 8.25 8.16 1yzcA10 ILE 72 HA 0.01 0.00 0.45 -0.75 4.18 3.89 1yzcA10 ILE 72 HB 0.02 0.10 0.15 -0.04 1.89 2.12 1yzcA10 ILE 72 HG12 0.02 -0.04 0.03 -0.04 1.49 1.45 1yzcA10 ILE 72 HG13 0.01 0.10 0.05 -0.04 1.21 1.33 1yzcA10 ILE 72 HG23 0.02 -0.04 -0.13 -0.04 0.93 0.74 1yzcA10 ILE 72 HD13 0.04 -0.07 -0.33 -0.04 0.88 0.48 1yzcA10 ASP 73 H 0.00 0.49 -0.23 -0.55 8.40 8.11 1yzcA10 ASP 73 HA 0.01 0.01 0.50 -0.75 4.63 4.38 1yzcA10 ASP 73 HB2 0.01 0.11 0.15 -0.04 2.71 2.94 1yzcA10 ASP 73 HB3 -0.00 0.11 0.10 -0.04 2.70 2.86 1yzcA10 ASP 74 H -0.01 0.35 -0.22 -0.55 8.40 7.98 1yzcA10 ASP 74 HA -0.00 0.02 0.41 -0.75 4.63 4.30 1yzcA10 ASP 74 HB2 -0.01 0.07 0.14 -0.04 2.71 2.88 1yzcA10 ASP 74 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.65 1yzcA10 ALA 75 H -0.00 0.59 -0.28 -0.55 8.40 8.16 1yzcA10 ALA 75 HA -0.00 0.05 0.49 -0.75 4.34 4.12 1yzcA10 ALA 75 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1yzcA10 LEU 76 H 0.00 0.43 -0.28 -0.55 8.37 7.97 1yzcA10 LEU 76 HA 0.00 -0.01 0.51 -0.75 4.35 4.10 1yzcA10 LEU 76 HB2 0.01 0.14 0.16 -0.04 1.64 1.91 1yzcA10 LEU 76 HB3 0.00 0.05 0.18 -0.04 1.64 1.83 1yzcA10 LEU 76 HG 0.00 -0.09 0.08 -0.04 1.64 1.60 1yzcA10 LEU 76 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1yzcA10 LEU 76 HD23 0.00 -0.00 -0.17 -0.04 0.89 0.68 1yzcA10 LYS 77 H 0.00 0.66 0.02 -0.55 8.42 8.54 1yzcA10 LYS 77 HA 0.00 -0.02 0.40 -0.75 4.32 3.94 1yzcA10 LYS 77 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 1yzcA10 LYS 77 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 1yzcA10 LYS 77 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 1yzcA10 LYS 77 HG3 -0.00 0.05 0.11 -0.04 1.46 1.58 1yzcA10 LYS 77 HD2 -0.00 0.09 0.00 -0.04 1.69 1.74 1yzcA10 LYS 77 HD3 -0.00 -0.02 -0.45 -0.04 1.68 1.16 1yzcA10 LYS 77 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1yzcA10 LYS 77 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1yzcA10 LEU 78 H 0.00 0.30 -0.56 -0.55 8.37 7.57 1yzcA10 LEU 78 HA -0.00 0.02 0.22 -0.75 4.35 3.83 1yzcA10 LEU 78 HB2 -0.00 0.22 0.13 -0.04 1.64 1.95 1yzcA10 LEU 78 HB3 -0.00 0.06 0.05 -0.04 1.64 1.71 1yzcA10 LEU 78 HG -0.00 -0.00 -0.04 -0.04 1.64 1.56 1yzcA10 LEU 78 HD13 -0.00 -0.02 -0.28 -0.04 0.93 0.60 1yzcA10 LEU 78 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1yzcA10 ALA 79 H 0.00 0.43 -0.21 -0.55 8.40 8.07 1yzcA10 ALA 79 HA 0.00 0.01 0.35 -0.75 4.34 3.94 1yzcA10 ALA 79 HB3 0.00 -0.03 0.13 -0.04 1.41 1.47 1yzcA10 ASN 80 H 0.00 0.58 -0.10 -0.55 8.53 8.46 1yzcA10 ASN 80 HA 0.00 -0.02 0.47 -0.75 4.76 4.45 1yzcA10 ASN 80 HB2 0.00 0.03 0.23 -0.04 2.88 3.10 1yzcA10 ASN 80 HB3 0.00 -0.03 0.04 -0.04 2.79 2.77 1yzcA10 ASN 80 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.92 1yzcA10 ASN 80 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.63 1yzcA10 GLU 81 H 0.00 0.66 0.14 -0.55 8.60 8.85 1yzcA10 GLU 81 HA 0.00 -0.03 0.41 -0.75 4.29 3.91 1yzcA10 GLU 81 HB2 0.00 -0.07 0.13 -0.04 2.09 2.11 1yzcA10 GLU 81 HB3 0.00 0.00 -0.00 -0.04 1.99 1.95 1yzcA10 GLU 81 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.30 1yzcA10 GLU 81 HG3 0.00 -0.01 0.19 -0.04 2.34 2.48 1yzcA10 GLY 82 H 0.00 0.27 -1.38 -0.55 8.43 6.77 1yzcA10 GLY 82 HA2 0.00 -0.04 0.77 -0.51 4.01 4.24 1yzcA10 GLY 82 HA3 0.00 -0.04 0.26 -0.51 4.01 3.72 1yzcA10 LYS 83 H 0.00 -0.02 0.12 -0.55 8.42 7.97 1yzcA10 LYS 83 HA 0.00 0.26 0.58 -0.75 4.32 4.41 1yzcA10 LYS 83 HB2 0.00 -0.12 0.17 -0.04 1.87 1.88 1yzcA10 LYS 83 HB3 0.00 -0.24 0.29 -0.04 1.79 1.79 1yzcA10 LYS 83 HG2 0.00 0.12 0.06 -0.04 1.46 1.60 1yzcA10 LYS 83 HG3 0.00 0.05 0.07 -0.04 1.46 1.54 1yzcA10 LYS 83 HD2 0.00 -0.02 0.07 -0.04 1.69 1.70 1yzcA10 LYS 83 HD3 0.00 -0.04 0.09 -0.04 1.68 1.69 1yzcA10 LYS 83 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1yzcA10 LYS 83 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1yzcA10 VAL 84 H 0.00 0.15 0.20 -0.55 8.24 8.04 1yzcA10 VAL 84 HA 0.00 0.21 0.69 -0.75 4.13 4.28 1yzcA10 VAL 84 HB 0.00 0.04 0.15 -0.04 2.12 2.27 1yzcA10 VAL 84 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.90 1yzcA10 VAL 84 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1yzcA10 LYS 85 H 0.00 0.06 0.07 -0.55 8.42 8.00 1yzcA10 LYS 85 HA 0.00 0.11 0.40 -0.75 4.32 4.08 1yzcA10 LYS 85 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1yzcA10 LYS 85 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 1yzcA10 LYS 85 HG2 0.00 0.03 -0.09 -0.04 1.46 1.36 1yzcA10 LYS 85 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 1yzcA10 LYS 85 HD2 0.00 0.05 -0.01 -0.04 1.69 1.69 1yzcA10 LYS 85 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1yzcA10 LYS 85 HE2 0.00 -0.03 0.02 -0.04 2.99 2.93 1yzcA10 LYS 85 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1yzcA10 GLU 86 H 0.00 0.03 -0.23 -0.55 8.60 7.86 1yzcA10 GLU 86 HA -0.00 0.08 0.36 -0.75 4.29 3.98 1yzcA10 GLU 86 HB2 0.00 0.05 -0.04 -0.04 2.09 2.06 1yzcA10 GLU 86 HB3 -0.00 0.09 0.01 -0.04 1.99 2.05 1yzcA10 GLU 86 HG2 0.00 -0.16 0.06 -0.04 2.34 2.21 1yzcA10 GLU 86 HG3 0.00 0.08 0.06 -0.04 2.34 2.44 1yzcA10 ALA 87 H 0.00 0.10 -0.74 -0.55 8.40 7.21 1yzcA10 ALA 87 HA 0.00 0.09 0.28 -0.75 4.34 3.95 1yzcA10 ALA 87 HB3 0.00 0.09 0.11 -0.04 1.41 1.58 1yzcA10 GLN 88 H 0.00 0.53 0.00 -0.55 8.47 8.46 1yzcA10 GLN 88 HA 0.00 0.01 0.39 -0.75 4.36 4.00 1yzcA10 GLN 88 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 1yzcA10 GLN 88 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 1yzcA10 GLN 88 HG2 0.00 -0.06 0.02 -0.04 2.40 2.32 1yzcA10 GLN 88 HG3 0.00 0.21 0.08 -0.04 2.39 2.64 1yzcA10 GLN 88 HE21 0.00 -0.00 -0.09 -0.04 6.97 6.84 1yzcA10 GLN 88 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 1yzcA10 ALA 89 H 0.00 0.34 -0.60 -0.55 8.40 7.60 1yzcA10 ALA 89 HA 0.00 -0.00 0.37 -0.75 4.34 3.96 1yzcA10 ALA 89 HB3 -0.00 0.06 0.08 -0.04 1.41 1.51 1yzcA10 ALA 90 H -0.00 0.51 -0.16 -0.55 8.40 8.20 1yzcA10 ALA 90 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 1yzcA10 ALA 90 HB3 -0.00 0.06 0.10 -0.04 1.41 1.53 1yzcA10 ALA 91 H -0.00 0.35 -0.33 -0.55 8.40 7.88 1yzcA10 ALA 91 HA -0.00 0.01 0.38 -0.75 4.34 3.98 1yzcA10 ALA 91 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 1yzcA10 GLU 92 H -0.00 0.50 -0.26 -0.55 8.60 8.29 1yzcA10 GLU 92 HA 0.00 0.01 0.42 -0.75 4.29 3.96 1yzcA10 GLU 92 HB2 -0.00 0.14 0.16 -0.04 2.09 2.34 1yzcA10 GLU 92 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 1yzcA10 GLU 92 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 1yzcA10 GLU 92 HG3 0.00 0.22 0.14 -0.04 2.34 2.66 1yzcA10 GLN 93 H -0.00 0.39 -0.22 -0.55 8.47 8.09 1yzcA10 GLN 93 HA -0.00 0.02 0.42 -0.75 4.36 4.05 1yzcA10 GLN 93 HB2 -0.00 0.10 0.08 -0.04 2.15 2.28 1yzcA10 GLN 93 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.02 1yzcA10 GLN 93 HG2 -0.00 -0.06 0.05 -0.04 2.40 2.35 1yzcA10 GLN 93 HG3 -0.00 0.18 0.20 -0.04 2.39 2.73 1yzcA10 GLN 93 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1yzcA10 GLN 93 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1yzcA10 LEU 94 H -0.00 0.37 -0.31 -0.55 8.37 7.89 1yzcA10 LEU 94 HA -0.00 -0.03 0.51 -0.75 4.35 4.07 1yzcA10 LEU 94 HB2 -0.00 0.11 0.12 -0.04 1.64 1.83 1yzcA10 LEU 94 HB3 -0.00 -0.08 0.08 -0.04 1.64 1.60 1yzcA10 LEU 94 HG -0.00 0.18 0.03 -0.04 1.64 1.80 1yzcA10 LEU 94 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.80 1yzcA10 LEU 94 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1yzcA10 LYS 95 H -0.00 0.39 -0.40 -0.55 8.42 7.86 1yzcA10 LYS 95 HA 0.00 -0.01 0.39 -0.75 4.32 3.95 1yzcA10 LYS 95 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 1yzcA10 LYS 95 HB3 0.00 0.17 0.20 -0.04 1.79 2.12 1yzcA10 LYS 95 HG2 0.00 -0.06 -0.03 -0.04 1.46 1.33 1yzcA10 LYS 95 HG3 0.00 0.03 -0.28 -0.04 1.46 1.17 1yzcA10 LYS 95 HD2 0.00 0.05 0.08 -0.04 1.69 1.78 1yzcA10 LYS 95 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1yzcA10 LYS 95 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1yzcA10 LYS 95 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1yzcA10 THR 96 H -0.00 0.32 -0.22 -0.55 8.28 7.83 1yzcA10 THR 96 HA 0.00 0.01 0.38 -0.75 4.39 4.03 1yzcA10 THR 96 HB -0.00 0.05 0.07 -0.04 4.32 4.39 1yzcA10 THR 96 HG23 0.00 -0.02 0.01 -0.04 1.22 1.17 1yzcA10 THR 97 H -0.00 0.17 -0.34 -0.55 8.28 7.56 1yzcA10 THR 97 HA -0.00 0.11 0.53 -0.75 4.39 4.27 1yzcA10 THR 97 HB -0.01 -0.07 0.18 -0.04 4.32 4.39 1yzcA10 THR 97 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.01 1yzcA10 GLY 98 H -0.01 -0.00 0.09 -0.55 8.43 7.97 1yzcA10 GLY 98 HA2 -0.01 -0.11 0.36 -0.51 4.01 3.74 1yzcA10 GLY 98 HA3 -0.00 0.04 0.35 -0.51 4.01 3.89 1yzcA10 ARG 99 H 0.00 0.20 0.29 -0.55 8.46 8.40 1yzcA10 ARG 99 HA 0.00 -0.07 0.66 -0.75 4.34 4.18 1yzcA10 ARG 99 HB2 0.01 0.12 0.22 -0.04 1.90 2.20 1yzcA10 ARG 99 HB3 0.01 -0.14 0.08 -0.04 1.80 1.71 1yzcA10 ARG 99 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 1yzcA10 ARG 99 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 1yzcA10 ARG 99 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 1yzcA10 ARG 99 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1yzcA10 ALA 100 H 0.00 -0.01 0.21 -0.55 8.40 8.06 1yzcA10 ALA 100 HA 0.01 0.16 0.57 -0.75 4.34 4.33 1yzcA10 ALA 100 HB3 0.01 0.04 -0.14 -0.04 1.41 1.28 1yzcA10 GLY 101 H 0.02 -0.17 0.23 -0.55 8.43 7.96 1yzcA10 GLY 101 HA2 0.05 0.15 0.49 -0.51 4.01 4.19 1yzcA10 GLY 101 HA3 0.06 0.10 0.31 -0.51 4.01 3.97 1yzcA10 ASN 102 H 0.03 -0.06 0.14 -0.55 8.53 8.08 1yzcA10 ASN 102 HA 0.04 0.15 0.59 -0.75 4.76 4.79 1yzcA10 ASN 102 HB2 0.03 -0.02 0.13 -0.04 2.88 2.98 1yzcA10 ASN 102 HB3 0.02 0.03 0.06 -0.04 2.79 2.87 1yzcA10 ASN 102 HD21 0.03 -0.00 0.05 -0.04 7.03 7.07 1yzcA10 ASN 102 HD22 0.04 0.00 0.04 -0.04 7.74 7.79 1yzcA10 GLN 103 H 0.03 -0.02 -0.87 -0.55 8.47 7.07 1yzcA10 GLN 103 HA 0.02 0.27 0.69 -0.75 4.36 4.59 1yzcA10 GLN 103 HB2 0.02 0.02 -0.14 -0.04 2.15 2.00 1yzcA10 GLN 103 HB3 0.02 0.03 0.02 -0.04 2.02 2.05 1yzcA10 GLN 103 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 1yzcA10 GLN 103 HG3 0.01 0.09 -0.03 -0.04 2.39 2.42 1yzcA10 GLN 103 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 1yzcA10 GLN 103 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1yzcA10 LYS 104 H 0.02 0.19 0.00 -0.55 8.42 8.07 1yzcA10 LYS 104 HA 0.01 0.05 0.36 -0.75 4.32 3.99 1yzcA10 LYS 104 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 1yzcA10 LYS 104 HB3 0.02 -0.06 -0.55 -0.04 1.79 1.16 1yzcA10 LYS 104 HG2 0.03 0.04 -0.06 -0.04 1.46 1.42 1yzcA10 LYS 104 HG3 0.02 -0.02 -0.12 -0.04 1.46 1.29 1yzcA10 LYS 104 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1yzcA10 LYS 104 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 1yzcA10 LYS 104 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1yzcA10 LYS 104 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1yzcA10 GLY 105 H 0.02 0.67 -1.14 -0.55 8.43 7.43 1yzcA10 GLY 105 HA2 0.02 0.16 0.61 -0.51 4.01 4.28 1yzcA10 GLY 105 HA3 0.02 -0.09 0.27 -0.51 4.01 3.71 1yzcA10 GLY 106 H 0.03 0.14 -0.04 -0.55 8.43 8.01 1yzcA10 GLY 106 HA2 0.03 0.03 0.16 -0.51 4.01 3.72 1yzcA10 GLY 106 HA3 0.02 0.16 0.19 -0.51 4.01 3.87