============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 8 0.900 -8.829 -6.926 -7.392 -99.200 -91.000 PHE 14 1.000 -26.055 0.490 6.486 -99.200 -91.000 HIS 35 0.900 -6.526 -0.362 7.431 -99.200 -91.000 HIS 38 0.900 0.025 -6.473 10.782 -99.200 -91.000 PHE 49 1.000 18.926 3.899 11.268 -99.200 -91.000 PHE 54 1.000 11.101 -2.263 6.503 -99.200 -91.000 TYR 59 0.840 10.054 1.756 12.265 -99.200 -91.000 HIS 62 0.900 14.304 -2.610 8.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yucA11 GLY 1 HA2 -0.00 -0.06 0.19 -0.51 4.01 3.63 2yucA11 GLY 1 HA3 -0.00 -0.02 0.14 -0.51 4.01 3.62 2yucA11 SER 2 H -0.00 0.24 0.14 -0.55 8.46 8.30 2yucA11 SER 2 HA -0.00 0.12 0.48 -0.75 4.49 4.33 2yucA11 SER 2 HB2 0.00 -0.02 -0.11 -0.04 3.95 3.78 2yucA11 SER 2 HB3 0.00 -0.18 0.17 -0.04 3.93 3.88 2yucA11 SER 3 H -0.00 0.15 0.15 -0.55 8.46 8.21 2yucA11 SER 3 HA -0.00 0.13 0.58 -0.75 4.49 4.44 2yucA11 SER 3 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2yucA11 SER 3 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.96 2yucA11 GLY 4 H 0.00 -0.01 -0.05 -0.55 8.43 7.83 2yucA11 GLY 4 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 2yucA11 GLY 4 HA3 0.01 0.12 0.70 -0.51 4.01 4.33 2yucA11 SER 5 H 0.02 0.17 0.16 -0.55 8.46 8.26 2yucA11 SER 5 HA 0.02 0.11 0.66 -0.75 4.49 4.52 2yucA11 SER 5 HB2 0.05 0.02 0.18 -0.04 3.95 4.16 2yucA11 SER 5 HB3 0.03 -0.03 0.10 -0.04 3.93 3.98 2yucA11 SER 6 H 0.04 0.07 0.16 -0.55 8.46 8.18 2yucA11 SER 6 HA 0.01 0.15 0.73 -0.75 4.49 4.62 2yucA11 SER 6 HB2 0.02 -0.07 0.13 -0.04 3.95 3.98 2yucA11 SER 6 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 2yucA11 GLY 7 H -0.01 0.05 0.11 -0.55 8.43 8.03 2yucA11 GLY 7 HA2 -0.19 0.10 0.34 -0.51 4.01 3.74 2yucA11 GLY 7 HA3 -0.07 0.02 0.34 -0.51 4.01 3.79 2yucA11 HIS 8 H -0.15 0.15 0.14 -0.55 8.41 8.00 2yucA11 HIS 8 HA -0.00 0.16 0.95 -0.75 4.63 4.98 2yucA11 HIS 8 HB2 -0.00 -0.00 0.08 -0.04 3.26 3.30 2yucA11 HIS 8 HB3 -0.00 0.03 0.06 -0.04 3.20 3.24 2yucA11 HIS 8 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 2yucA11 HIS 8 HE1 -0.00 0.05 -0.05 -0.04 7.75 7.70 2yucA11 LEU 9 H 0.07 0.12 0.12 -0.55 8.37 8.13 2yucA11 LEU 9 HA 0.03 0.02 0.37 -0.75 4.35 4.01 2yucA11 LEU 9 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 2yucA11 LEU 9 HB3 0.02 0.01 0.11 -0.04 1.64 1.74 2yucA11 LEU 9 HG 0.01 -0.00 -0.14 -0.04 1.64 1.46 2yucA11 LEU 9 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2yucA11 LEU 9 HD23 0.02 -0.01 0.09 -0.04 0.89 0.94 2yucA11 ASN 10 H 0.01 0.15 0.22 -0.55 8.53 8.36 2yucA11 ASN 10 HA 0.01 0.15 0.97 -0.75 4.76 5.13 2yucA11 ASN 10 HB2 0.01 0.09 0.00 -0.04 2.88 2.95 2yucA11 ASN 10 HB3 -0.00 -0.03 0.09 -0.04 2.79 2.81 2yucA11 ASN 10 HD21 0.01 0.05 0.13 -0.04 7.03 7.18 2yucA11 ASN 10 HD22 -0.01 0.00 0.10 -0.04 7.74 7.79 2yucA11 THR 11 H -0.02 0.14 0.16 -0.55 8.28 8.02 2yucA11 THR 11 HA -0.03 0.15 0.72 -0.75 4.39 4.48 2yucA11 THR 11 HB -0.05 -0.02 -0.01 -0.04 4.32 4.20 2yucA11 THR 11 HG23 -0.06 -0.00 -0.03 -0.04 1.22 1.09 2yucA11 CYS 12 H -0.05 0.18 0.09 -0.55 8.50 8.18 2yucA11 CYS 12 HA -0.05 0.17 0.96 -0.75 4.58 4.90 2yucA11 CYS 12 HB2 -0.03 0.06 0.01 -0.04 2.97 2.97 2yucA11 CYS 12 HB3 -0.02 0.04 -0.06 -0.04 2.97 2.88 2yucA11 SER 13 H -0.10 0.17 0.03 -0.55 8.46 8.02 2yucA11 SER 13 HA -0.36 0.20 0.69 -0.75 4.49 4.27 2yucA11 SER 13 HB2 -0.42 -0.10 0.16 -0.04 3.95 3.55 2yucA11 SER 13 HB3 -0.22 0.08 0.03 -0.04 3.93 3.77 2yucA11 PHE 14 H -1.08 0.16 0.16 -0.55 8.34 7.03 2yucA11 PHE 14 HA -0.01 0.28 0.76 -0.75 4.62 4.90 2yucA11 PHE 14 HB2 -0.00 0.04 0.13 -0.04 3.15 3.29 2yucA11 PHE 14 HB3 -0.00 0.05 0.06 -0.04 3.06 3.12 2yucA11 PHE 14 HD2 -0.00 0.05 -0.14 -0.04 7.28 7.15 2yucA11 PHE 14 HE2 -0.00 0.02 0.00 -0.04 7.38 7.36 2yucA11 PHE 14 HZ -0.00 0.02 0.01 -0.04 7.32 7.30 2yucA11 ASN 15 H -0.05 -0.04 -0.13 -0.55 8.53 7.77 2yucA11 ASN 15 HA 0.16 0.18 0.62 -0.75 4.76 4.97 2yucA11 ASN 15 HB2 0.09 -0.04 0.08 -0.04 2.88 2.97 2yucA11 ASN 15 HB3 0.01 0.01 -0.01 -0.04 2.79 2.75 2yucA11 ASN 15 HD21 0.04 -0.00 0.06 -0.04 7.03 7.09 2yucA11 ASN 15 HD22 0.03 -0.02 0.07 -0.04 7.74 7.78 2yucA11 VAL 16 H 0.01 0.02 -0.41 -0.55 8.24 7.31 2yucA11 VAL 16 HA 0.01 0.07 0.81 -0.75 4.13 4.26 2yucA11 VAL 16 HB -0.02 -0.14 -0.47 -0.04 2.12 1.44 2yucA11 VAL 16 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 2yucA11 VAL 16 HG23 -0.03 0.03 -0.33 -0.04 0.95 0.58 2yucA11 ILE 17 H -0.02 0.05 -0.04 -0.55 8.25 7.70 2yucA11 ILE 17 HA 0.00 0.26 0.72 -0.75 4.18 4.41 2yucA11 ILE 17 HB 0.00 0.14 0.01 -0.04 1.89 2.00 2yucA11 ILE 17 HG12 -0.00 -0.28 -0.22 -0.04 1.49 0.94 2yucA11 ILE 17 HG13 -0.01 0.02 -0.22 -0.04 1.21 0.96 2yucA11 ILE 17 HG23 0.01 0.09 -0.23 -0.04 0.93 0.76 2yucA11 ILE 17 HD13 0.00 0.02 -0.13 -0.04 0.88 0.74 2yucA11 PRO 18 HA -0.03 0.01 0.41 -0.51 4.44 4.32 2yucA11 PRO 18 HB2 -0.00 0.13 -0.08 -0.04 2.28 2.28 2yucA11 PRO 18 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 2yucA11 PRO 18 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 2yucA11 PRO 18 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 2yucA11 PRO 18 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2yucA11 PRO 18 HD3 0.00 0.17 0.12 -0.04 3.65 3.90 2yucA11 CYS 19 H -0.03 0.23 0.22 -0.55 8.50 8.36 2yucA11 CYS 19 HA -0.01 0.10 0.58 -0.75 4.58 4.50 2yucA11 CYS 19 HB2 -0.08 0.23 0.28 -0.04 2.97 3.37 2yucA11 CYS 19 HB3 0.03 0.00 0.26 -0.04 2.97 3.23 2yucA11 PRO 20 HA 0.01 0.15 0.42 -0.51 4.44 4.51 2yucA11 PRO 20 HB2 0.01 0.07 0.01 -0.04 2.28 2.33 2yucA11 PRO 20 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 2yucA11 PRO 20 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 2yucA11 PRO 20 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 2yucA11 PRO 20 HD2 0.06 0.02 0.28 -0.04 3.68 4.00 2yucA11 PRO 20 HD3 0.02 0.24 0.26 -0.04 3.65 4.13 2yucA11 ASN 21 H 0.05 0.05 -0.26 -0.55 8.53 7.82 2yucA11 ASN 21 HA 0.01 0.17 0.39 -0.75 4.76 4.57 2yucA11 ASN 21 HB2 0.06 -0.12 -0.03 -0.04 2.88 2.74 2yucA11 ASN 21 HB3 0.02 0.10 -0.03 -0.04 2.79 2.84 2yucA11 ASN 21 HD21 -0.01 -0.05 -0.20 -0.04 7.03 6.73 2yucA11 ASN 21 HD22 -0.01 0.06 0.02 -0.04 7.74 7.76 2yucA11 ARG 22 H 0.02 0.21 -0.68 -0.55 8.46 7.46 2yucA11 ARG 22 HA 0.01 0.06 0.20 -0.75 4.34 3.85 2yucA11 ARG 22 HB2 0.01 -0.06 0.10 -0.04 1.90 1.90 2yucA11 ARG 22 HB3 0.01 0.06 -0.46 -0.04 1.80 1.37 2yucA11 ARG 22 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.54 2yucA11 ARG 22 HG3 0.01 -0.11 0.13 -0.04 1.67 1.65 2yucA11 ARG 22 HD2 0.00 0.18 0.10 -0.04 3.22 3.47 2yucA11 ARG 22 HD3 0.00 -0.10 0.03 -0.04 3.22 3.11 2yucA11 CYS 23 H 0.04 -0.05 -0.15 -0.55 8.50 7.78 2yucA11 CYS 23 HA 0.02 0.28 0.75 -0.75 4.58 4.87 2yucA11 CYS 23 HB2 0.05 0.05 0.00 -0.04 2.97 3.03 2yucA11 CYS 23 HB3 0.06 -0.03 -0.09 -0.04 2.97 2.86 2yucA11 PRO 24 HA 0.00 0.07 0.35 -0.51 4.44 4.35 2yucA11 PRO 24 HB2 0.00 0.02 0.23 -0.04 2.28 2.49 2yucA11 PRO 24 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 2yucA11 PRO 24 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2yucA11 PRO 24 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2yucA11 PRO 24 HD2 0.02 0.05 0.15 -0.04 3.68 3.86 2yucA11 PRO 24 HD3 0.01 0.24 0.20 -0.04 3.65 4.06 2yucA11 MET 25 H -0.01 0.70 0.16 -0.55 8.47 8.77 2yucA11 MET 25 HA -0.03 0.11 0.62 -0.75 4.52 4.47 2yucA11 MET 25 HB2 0.05 -0.10 -0.21 -0.04 2.15 1.85 2yucA11 MET 25 HB3 -0.08 -0.03 -0.10 -0.04 2.03 1.77 2yucA11 MET 25 HG2 0.00 0.07 0.15 -0.04 2.63 2.82 2yucA11 MET 25 HG3 0.04 0.01 -0.18 -0.04 2.56 2.38 2yucA11 MET 25 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 2yucA11 LYS 26 H -0.06 0.24 0.08 -0.55 8.42 8.13 2yucA11 LYS 26 HA -0.10 0.16 0.97 -0.75 4.32 4.60 2yucA11 LYS 26 HB2 -0.04 0.03 0.05 -0.04 1.87 1.86 2yucA11 LYS 26 HB3 -0.04 0.01 -0.29 -0.04 1.79 1.43 2yucA11 LYS 26 HG2 -0.04 -0.07 -0.26 -0.04 1.46 1.05 2yucA11 LYS 26 HG3 -0.03 0.03 -0.10 -0.04 1.46 1.32 2yucA11 LYS 26 HD2 -0.02 0.05 -0.24 -0.04 1.69 1.45 2yucA11 LYS 26 HD3 -0.02 -0.04 -0.36 -0.04 1.68 1.22 2yucA11 LYS 26 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.84 2yucA11 LYS 26 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.85 2yucA11 LEU 27 H -0.14 0.22 0.15 -0.55 8.37 8.06 2yucA11 LEU 27 HA -0.07 0.24 0.89 -0.75 4.35 4.66 2yucA11 LEU 27 HB2 -0.07 -0.14 0.07 -0.04 1.64 1.45 2yucA11 LEU 27 HB3 -0.05 0.03 0.00 -0.04 1.64 1.58 2yucA11 LEU 27 HG -0.30 0.03 -0.07 -0.04 1.64 1.26 2yucA11 LEU 27 HD13 -0.28 0.07 -0.49 -0.04 0.93 0.19 2yucA11 LEU 27 HD23 -0.48 0.02 0.05 -0.04 0.89 0.45 2yucA11 SER 28 H -0.05 0.26 0.23 -0.55 8.46 8.36 2yucA11 SER 28 HA -0.01 -0.01 0.42 -0.75 4.49 4.14 2yucA11 SER 28 HB2 -0.01 0.29 0.45 -0.04 3.95 4.64 2yucA11 SER 28 HB3 -0.01 -0.11 -0.29 -0.04 3.93 3.49 2yucA11 ARG 29 H 0.01 0.32 0.16 -0.55 8.46 8.40 2yucA11 ARG 29 HA 0.01 0.15 0.57 -0.75 4.34 4.31 2yucA11 ARG 29 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 2yucA11 ARG 29 HB3 0.01 0.05 0.21 -0.04 1.80 2.04 2yucA11 ARG 29 HG2 0.01 -0.09 -0.06 -0.04 1.67 1.49 2yucA11 ARG 29 HG3 0.01 0.08 0.02 -0.04 1.67 1.74 2yucA11 ARG 29 HD2 0.01 0.01 0.05 -0.04 3.22 3.26 2yucA11 ARG 29 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2yucA11 ARG 30 H 0.01 -0.13 -0.81 -0.55 8.46 6.98 2yucA11 ARG 30 HA 0.02 0.31 0.95 -0.75 4.34 4.86 2yucA11 ARG 30 HB2 0.01 0.02 -0.09 -0.04 1.90 1.81 2yucA11 ARG 30 HB3 0.01 -0.03 0.01 -0.04 1.80 1.74 2yucA11 ARG 30 HG2 0.02 -0.00 -0.11 -0.04 1.67 1.54 2yucA11 ARG 30 HG3 0.02 0.06 0.05 -0.04 1.67 1.75 2yucA11 ARG 30 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2yucA11 ARG 30 HD3 0.01 0.02 -0.03 -0.04 3.22 3.19 2yucA11 ASP 31 H 0.02 0.04 -0.03 -0.55 8.40 7.87 2yucA11 ASP 31 HA 0.05 0.20 0.61 -0.75 4.63 4.73 2yucA11 ASP 31 HB2 0.02 -0.02 -0.02 -0.04 2.71 2.64 2yucA11 ASP 31 HB3 0.06 0.03 0.08 -0.04 2.70 2.83 2yucA11 LEU 32 H 0.03 0.10 -0.48 -0.55 8.37 7.47 2yucA11 LEU 32 HA 0.05 0.01 0.47 -0.75 4.35 4.13 2yucA11 LEU 32 HB2 0.02 0.21 0.22 -0.04 1.64 2.05 2yucA11 LEU 32 HB3 0.03 0.08 0.00 -0.04 1.64 1.71 2yucA11 LEU 32 HG 0.04 -0.02 -0.00 -0.04 1.64 1.61 2yucA11 LEU 32 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.94 2yucA11 LEU 32 HD23 0.01 0.01 -0.02 -0.04 0.89 0.86 2yucA11 PRO 33 HA 0.03 0.12 0.39 -0.51 4.44 4.47 2yucA11 PRO 33 HB2 0.02 0.06 -0.05 -0.04 2.28 2.27 2yucA11 PRO 33 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2yucA11 PRO 33 HG2 0.04 0.09 -0.00 -0.04 2.03 2.11 2yucA11 PRO 33 HG3 0.02 0.09 0.02 -0.04 2.03 2.12 2yucA11 PRO 33 HD2 0.04 0.00 -0.45 -0.04 3.68 3.23 2yucA11 PRO 33 HD3 0.03 0.16 -0.03 -0.04 3.65 3.76 2yucA11 ALA 34 H 0.07 0.13 -0.59 -0.55 8.40 7.47 2yucA11 ALA 34 HA 0.09 0.17 0.67 -0.75 4.34 4.52 2yucA11 ALA 34 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 2yucA11 HIS 35 H 0.16 0.30 -0.25 -0.55 8.41 8.07 2yucA11 HIS 35 HA 0.07 0.12 0.69 -0.75 4.63 4.76 2yucA11 HIS 35 HB2 0.03 0.00 0.07 -0.04 3.26 3.32 2yucA11 HIS 35 HB3 0.02 0.11 0.25 -0.04 3.20 3.54 2yucA11 HIS 35 HD2 0.01 0.03 -0.08 -0.04 6.97 6.89 2yucA11 HIS 35 HE1 0.01 0.11 -0.16 -0.04 7.75 7.66 2yucA11 LEU 36 H 0.08 0.50 0.01 -0.55 8.37 8.42 2yucA11 LEU 36 HA -0.16 0.02 0.55 -0.75 4.35 4.00 2yucA11 LEU 36 HB2 -0.00 0.08 0.05 -0.04 1.64 1.73 2yucA11 LEU 36 HB3 -0.01 0.02 0.18 -0.04 1.64 1.79 2yucA11 LEU 36 HG 0.18 0.04 0.20 -0.04 1.64 2.01 2yucA11 LEU 36 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.85 2yucA11 LEU 36 HD23 0.11 -0.02 0.06 -0.04 0.89 1.00 2yucA11 GLN 37 H -0.05 0.01 -1.07 -0.55 8.47 6.82 2yucA11 GLN 37 HA -0.18 0.20 0.79 -0.75 4.36 4.41 2yucA11 GLN 37 HB2 -0.18 0.17 0.02 -0.04 2.15 2.12 2yucA11 GLN 37 HB3 -0.22 0.10 0.03 -0.04 2.02 1.89 2yucA11 GLN 37 HG2 -0.84 0.05 -0.06 -0.04 2.40 1.51 2yucA11 GLN 37 HG3 -1.70 -0.11 -0.37 -0.04 2.39 0.16 2yucA11 GLN 37 HE21 -0.17 0.00 -0.07 -0.04 6.97 6.69 2yucA11 GLN 37 HE22 -0.10 0.10 -0.15 -0.04 7.69 7.50 2yucA11 HIS 38 H 0.14 0.22 -0.02 -0.55 8.41 8.21 2yucA11 HIS 38 HA -0.03 0.06 0.57 -0.75 4.63 4.48 2yucA11 HIS 38 HB2 0.00 0.08 0.22 -0.04 3.26 3.53 2yucA11 HIS 38 HB3 0.02 -0.12 0.12 -0.04 3.20 3.17 2yucA11 HIS 38 HD2 -0.01 0.24 0.04 -0.04 6.97 7.20 2yucA11 HIS 38 HE1 0.02 0.04 -0.04 -0.04 7.75 7.72 2yucA11 ASP 39 H -0.09 0.15 0.21 -0.55 8.40 8.13 2yucA11 ASP 39 HA -0.00 0.21 0.93 -0.75 4.63 5.01 2yucA11 ASP 39 HB2 0.07 0.01 0.11 -0.04 2.71 2.86 2yucA11 ASP 39 HB3 -0.06 -0.05 0.16 -0.04 2.70 2.71 2yucA11 CYS 40 H -0.42 0.23 0.30 -0.55 8.50 8.07 2yucA11 CYS 40 HA -0.32 0.11 0.45 -0.75 4.58 4.07 2yucA11 CYS 40 HB2 -0.47 0.02 0.03 -0.04 2.97 2.52 2yucA11 CYS 40 HB3 -0.16 -0.02 0.08 -0.04 2.97 2.82 2yucA11 PRO 41 HA -0.01 0.14 0.40 -0.51 4.44 4.47 2yucA11 PRO 41 HB2 0.01 0.05 -0.02 -0.04 2.28 2.27 2yucA11 PRO 41 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2yucA11 PRO 41 HG2 0.04 -0.01 0.03 -0.04 2.03 2.04 2yucA11 PRO 41 HG3 0.05 0.09 0.01 -0.04 2.03 2.14 2yucA11 PRO 41 HD2 0.11 -0.01 0.18 -0.04 3.68 3.93 2yucA11 PRO 41 HD3 0.12 0.30 0.22 -0.04 3.65 4.26 2yucA11 LYS 42 H 0.00 0.09 -0.24 -0.55 8.42 7.72 2yucA11 LYS 42 HA -0.01 0.23 0.81 -0.75 4.32 4.60 2yucA11 LYS 42 HB2 0.01 -0.02 -0.05 -0.04 1.87 1.77 2yucA11 LYS 42 HB3 -0.00 0.07 0.11 -0.04 1.79 1.93 2yucA11 LYS 42 HG2 0.00 0.05 -0.21 -0.04 1.46 1.26 2yucA11 LYS 42 HG3 0.01 -0.07 -0.12 -0.04 1.46 1.25 2yucA11 LYS 42 HD2 0.01 0.10 -0.11 -0.04 1.69 1.65 2yucA11 LYS 42 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2yucA11 LYS 42 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 2yucA11 LYS 42 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.90 2yucA11 ARG 43 H -0.03 0.33 -0.61 -0.55 8.46 7.59 2yucA11 ARG 43 HA -0.05 0.00 0.25 -0.75 4.34 3.80 2yucA11 ARG 43 HB2 -0.04 -0.00 -0.03 -0.04 1.90 1.78 2yucA11 ARG 43 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.71 2yucA11 ARG 43 HG2 -0.02 -0.05 -0.10 -0.04 1.67 1.45 2yucA11 ARG 43 HG3 -0.01 -0.04 -0.03 -0.04 1.67 1.55 2yucA11 ARG 43 HD2 -0.00 -0.21 0.04 -0.04 3.22 3.01 2yucA11 ARG 43 HD3 -0.03 0.30 -0.03 -0.04 3.22 3.42 2yucA11 ARG 44 H -0.02 -0.06 -0.95 -0.55 8.46 6.88 2yucA11 ARG 44 HA -0.02 -0.04 0.20 -0.75 4.34 3.73 2yucA11 ARG 44 HB2 -0.03 0.23 -0.08 -0.04 1.90 1.97 2yucA11 ARG 44 HB3 -0.03 -0.08 0.24 -0.04 1.80 1.89 2yucA11 ARG 44 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.56 2yucA11 ARG 44 HG3 -0.01 0.09 0.01 -0.04 1.67 1.72 2yucA11 ARG 44 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.18 2yucA11 ARG 44 HD3 -0.02 0.04 -0.04 -0.04 3.22 3.16 2yucA11 LEU 45 H -0.01 0.09 -0.15 -0.55 8.37 7.76 2yucA11 LEU 45 HA -0.10 0.23 0.89 -0.75 4.35 4.62 2yucA11 LEU 45 HB2 0.02 0.12 -0.03 -0.04 1.64 1.71 2yucA11 LEU 45 HB3 0.09 -0.13 -0.21 -0.04 1.64 1.35 2yucA11 LEU 45 HG -0.11 0.21 -0.37 -0.04 1.64 1.33 2yucA11 LEU 45 HD13 -0.03 -0.01 -0.31 -0.04 0.93 0.54 2yucA11 LEU 45 HD23 -0.48 0.02 -0.07 -0.04 0.89 0.32 2yucA11 LYS 46 H 0.04 0.32 0.04 -0.55 8.42 8.26 2yucA11 LYS 46 HA 0.15 0.16 0.79 -0.75 4.32 4.67 2yucA11 LYS 46 HB2 0.04 -0.01 -0.25 -0.04 1.87 1.61 2yucA11 LYS 46 HB3 0.06 0.05 -0.14 -0.04 1.79 1.72 2yucA11 LYS 46 HG2 0.05 -0.13 -0.26 -0.04 1.46 1.08 2yucA11 LYS 46 HG3 0.03 0.04 -0.17 -0.04 1.46 1.31 2yucA11 LYS 46 HD2 0.10 -0.07 -0.69 -0.04 1.69 0.99 2yucA11 LYS 46 HD3 0.07 -0.05 -0.06 -0.04 1.68 1.59 2yucA11 LYS 46 HE2 0.03 -0.03 -0.20 -0.04 2.99 2.75 2yucA11 LYS 46 HE3 0.03 0.04 -0.15 -0.04 2.99 2.88 2yucA11 CYS 47 H 0.19 0.22 0.05 -0.55 8.50 8.41 2yucA11 CYS 47 HA 0.27 0.20 0.74 -0.75 4.58 5.04 2yucA11 CYS 47 HB2 0.03 0.20 0.10 -0.04 2.97 3.26 2yucA11 CYS 47 HB3 0.20 -0.27 0.23 -0.04 2.97 3.08 2yucA11 GLU 48 H 0.29 0.23 0.13 -0.55 8.60 8.71 2yucA11 GLU 48 HA 0.01 0.19 0.55 -0.75 4.29 4.29 2yucA11 GLU 48 HB2 -0.13 0.06 0.16 -0.04 2.09 2.14 2yucA11 GLU 48 HB3 0.03 0.02 0.06 -0.04 1.99 2.07 2yucA11 GLU 48 HG2 0.20 -0.10 0.03 -0.04 2.34 2.43 2yucA11 GLU 48 HG3 -0.82 0.08 -0.11 -0.04 2.34 1.45 2yucA11 PHE 49 H 0.30 -0.20 -0.73 -0.55 8.34 7.16 2yucA11 PHE 49 HA 0.04 0.47 0.86 -0.75 4.62 5.24 2yucA11 PHE 49 HB2 0.08 -0.25 0.09 -0.04 3.15 3.03 2yucA11 PHE 49 HB3 0.04 -0.04 -0.14 -0.04 3.06 2.88 2yucA11 PHE 49 HD2 0.03 -0.01 -0.22 -0.04 7.28 7.04 2yucA11 PHE 49 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 2yucA11 PHE 49 HZ 0.01 0.00 -0.04 -0.04 7.32 7.26 2yucA11 CYS 50 H 0.32 0.05 0.08 -0.55 8.50 8.40 2yucA11 CYS 50 HA 0.13 0.15 0.48 -0.75 4.58 4.59 2yucA11 CYS 50 HB2 0.15 0.15 0.04 -0.04 2.97 3.27 2yucA11 CYS 50 HB3 0.19 -0.28 0.16 -0.04 2.97 3.00 2yucA11 GLY 51 H 0.16 -0.16 -0.21 -0.55 8.43 7.68 2yucA11 GLY 51 HA2 0.07 0.21 0.29 -0.51 4.01 4.07 2yucA11 GLY 51 HA3 0.05 0.17 0.48 -0.51 4.01 4.20 2yucA11 CYS 52 H 0.11 -0.02 0.12 -0.55 8.50 8.16 2yucA11 CYS 52 HA -0.08 0.19 0.84 -0.75 4.58 4.77 2yucA11 CYS 52 HB2 0.02 -0.15 -0.01 -0.04 2.97 2.79 2yucA11 CYS 52 HB3 -0.38 0.13 -0.01 -0.04 2.97 2.68 2yucA11 ASP 53 H -0.16 0.15 0.14 -0.55 8.40 7.98 2yucA11 ASP 53 HA -0.02 0.13 0.63 -0.75 4.63 4.62 2yucA11 ASP 53 HB2 -0.13 -0.01 0.05 -0.04 2.71 2.57 2yucA11 ASP 53 HB3 -0.05 0.07 0.14 -0.04 2.70 2.82 2yucA11 PHE 54 H 0.10 0.77 0.38 -0.55 8.34 9.03 2yucA11 PHE 54 HA 0.02 0.15 0.66 -0.75 4.62 4.69 2yucA11 PHE 54 HB2 0.11 0.02 -0.12 -0.04 3.15 3.12 2yucA11 PHE 54 HB3 0.07 -0.28 0.14 -0.04 3.06 2.94 2yucA11 PHE 54 HD2 -0.06 -0.07 -0.08 -0.04 7.28 7.03 2yucA11 PHE 54 HE2 -0.19 -0.09 -0.01 -0.04 7.38 7.04 2yucA11 PHE 54 HZ 0.11 -0.05 -0.03 -0.04 7.32 7.31 2yucA11 SER 55 H 0.30 0.04 0.24 -0.55 8.46 8.49 2yucA11 SER 55 HA 0.07 0.31 1.00 -0.75 4.49 5.11 2yucA11 SER 55 HB2 0.15 -0.23 0.19 -0.04 3.95 4.01 2yucA11 SER 55 HB3 0.11 0.14 0.34 -0.04 3.93 4.48 2yucA11 GLY 56 H -0.03 0.41 0.29 -0.55 8.43 8.56 2yucA11 GLY 56 HA2 -0.03 0.04 0.37 -0.51 4.01 3.87 2yucA11 GLY 56 HA3 -0.10 0.12 0.48 -0.51 4.01 4.01 2yucA11 GLU 57 H -0.06 0.09 -0.46 -0.55 8.60 7.62 2yucA11 GLU 57 HA -0.01 0.19 0.66 -0.75 4.29 4.38 2yucA11 GLU 57 HB2 -0.03 0.04 0.01 -0.04 2.09 2.06 2yucA11 GLU 57 HB3 0.16 -0.04 0.02 -0.04 1.99 2.09 2yucA11 GLU 57 HG2 0.13 -0.01 -0.32 -0.04 2.34 2.09 2yucA11 GLU 57 HG3 0.08 0.02 -0.05 -0.04 2.34 2.35 2yucA11 ALA 58 H 0.12 -0.01 -0.02 -0.55 8.40 7.94 2yucA11 ALA 58 HA 0.07 0.13 0.49 -0.75 4.34 4.28 2yucA11 ALA 58 HB3 0.26 0.01 0.17 -0.04 1.41 1.80 2yucA11 TYR 59 H 0.19 0.55 0.09 -0.55 8.29 8.57 2yucA11 TYR 59 HA -0.33 -0.03 0.26 -0.75 4.56 3.70 2yucA11 TYR 59 HB2 0.02 -0.04 -0.13 -0.04 3.06 2.87 2yucA11 TYR 59 HB3 -0.02 0.12 -0.12 -0.04 2.98 2.92 2yucA11 TYR 59 HD2 0.00 0.01 -0.29 -0.04 7.15 6.84 2yucA11 TYR 59 HE2 0.03 0.10 -0.10 -0.04 6.85 6.84 2yucA11 GLU 60 H 0.09 0.14 -0.93 -0.55 8.60 7.35 2yucA11 GLU 60 HA 0.01 0.04 0.51 -0.75 4.29 4.10 2yucA11 GLU 60 HB2 0.03 0.18 0.12 -0.04 2.09 2.37 2yucA11 GLU 60 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.94 2yucA11 GLU 60 HG2 0.09 0.12 0.04 -0.04 2.34 2.55 2yucA11 GLU 60 HG3 0.03 -0.03 0.05 -0.04 2.34 2.36 2yucA11 SER 61 H -0.01 0.32 0.12 -0.55 8.46 8.34 2yucA11 SER 61 HA -0.05 0.08 0.48 -0.75 4.49 4.24 2yucA11 SER 61 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 2yucA11 SER 61 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.91 2yucA11 HIS 62 H -0.13 0.43 -0.50 -0.55 8.41 7.66 2yucA11 HIS 62 HA -0.26 0.06 0.58 -0.75 4.63 4.26 2yucA11 HIS 62 HB2 -0.84 -0.05 -0.10 -0.04 3.26 2.23 2yucA11 HIS 62 HB3 -0.79 0.05 -0.01 -0.04 3.20 2.41 2yucA11 HIS 62 HD2 -0.50 0.06 -0.28 -0.04 6.97 6.20 2yucA11 HIS 62 HE1 0.18 -0.02 0.06 -0.04 7.75 7.92 2yucA11 GLU 63 H -0.26 0.47 0.01 -0.55 8.60 8.27 2yucA11 GLU 63 HA -0.25 -0.16 0.36 -0.75 4.29 3.49 2yucA11 GLU 63 HB2 -0.19 -0.05 0.04 -0.04 2.09 1.86 2yucA11 GLU 63 HB3 -0.38 -0.01 0.17 -0.04 1.99 1.73 2yucA11 GLU 63 HG2 -0.17 0.15 0.35 -0.04 2.34 2.63 2yucA11 GLU 63 HG3 -0.13 0.07 0.05 -0.04 2.34 2.30 2yucA11 GLY 64 H -0.29 0.05 0.12 -0.55 8.43 7.77 2yucA11 GLY 64 HA2 -0.16 -0.02 0.35 -0.51 4.01 3.66 2yucA11 GLY 64 HA3 -0.15 0.25 0.81 -0.51 4.01 4.42 2yucA11 MET 65 H -0.32 0.23 -0.14 -0.55 8.47 7.69 2yucA11 MET 65 HA -0.16 0.21 0.95 -0.75 4.52 4.76 2yucA11 MET 65 HB2 -0.15 0.03 -0.06 -0.04 2.15 1.93 2yucA11 MET 65 HB3 -0.28 0.09 0.12 -0.04 2.03 1.92 2yucA11 MET 65 HG2 -0.19 -0.13 -0.24 -0.04 2.63 2.03 2yucA11 MET 65 HG3 -0.12 0.07 -0.16 -0.04 2.56 2.30 2yucA11 MET 65 HE3 -0.05 -0.02 -0.08 -0.04 2.10 1.92 2yucA11 CYS 66 H -0.57 0.26 0.09 -0.55 8.50 7.73 2yucA11 CYS 66 HA -0.41 0.02 0.41 -0.75 4.58 3.84 2yucA11 CYS 66 HB2 -0.28 -0.00 -0.28 -0.04 2.97 2.37 2yucA11 CYS 66 HB3 -0.11 0.20 0.22 -0.04 2.97 3.23 2yucA11 PRO 67 HA 0.00 0.16 0.41 -0.51 4.44 4.50 2yucA11 PRO 67 HB2 0.06 0.09 -0.02 -0.04 2.28 2.37 2yucA11 PRO 67 HB3 0.07 0.06 0.09 -0.04 2.02 2.20 2yucA11 PRO 67 HG2 0.15 -0.02 0.09 -0.04 2.03 2.21 2yucA11 PRO 67 HG3 0.21 0.10 0.06 -0.04 2.03 2.36 2yucA11 PRO 67 HD2 0.24 -0.06 0.25 -0.04 3.68 4.07 2yucA11 PRO 67 HD3 0.19 0.19 0.17 -0.04 3.65 4.15 2yucA11 GLN 68 H 0.08 -0.12 -0.07 -0.55 8.47 7.82 2yucA11 GLN 68 HA 0.04 0.31 0.85 -0.75 4.36 4.80 2yucA11 GLN 68 HB2 0.09 -0.09 0.05 -0.04 2.15 2.16 2yucA11 GLN 68 HB3 0.07 0.01 0.00 -0.04 2.02 2.06 2yucA11 GLN 68 HG2 0.05 -0.00 -0.21 -0.04 2.40 2.19 2yucA11 GLN 68 HG3 0.05 0.05 -0.00 -0.04 2.39 2.44 2yucA11 GLN 68 HE21 0.03 0.07 -0.00 -0.04 6.97 7.02 2yucA11 GLN 68 HE22 0.02 -0.03 0.04 -0.04 7.69 7.68 2yucA11 GLU 69 H 0.06 -0.19 -0.16 -0.55 8.60 7.76 2yucA11 GLU 69 HA 0.06 -0.09 0.20 -0.75 4.29 3.70 2yucA11 GLU 69 HB2 -0.05 0.29 -0.03 -0.04 2.09 2.26 2yucA11 GLU 69 HB3 0.02 0.06 -0.16 -0.04 1.99 1.87 2yucA11 GLU 69 HG2 -0.05 0.02 -0.01 -0.04 2.34 2.26 2yucA11 GLU 69 HG3 0.05 -0.01 0.04 -0.04 2.34 2.38 2yucA11 SER 70 H 0.16 -0.19 -0.98 -0.55 8.46 6.91 2yucA11 SER 70 HA 0.08 -0.02 0.30 -0.75 4.49 4.10 2yucA11 SER 70 HB2 0.05 -0.05 -0.00 -0.04 3.95 3.90 2yucA11 SER 70 HB3 0.10 0.04 -0.08 -0.04 3.93 3.94 2yucA11 SER 71 H 0.07 0.01 0.22 -0.55 8.46 8.21 2yucA11 SER 71 HA 0.11 0.17 0.73 -0.75 4.49 4.74 2yucA11 SER 71 HB2 0.04 -0.10 0.05 -0.04 3.95 3.90 2yucA11 SER 71 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 2yucA11 GLY 72 H 0.02 -0.01 0.11 -0.55 8.43 8.00 2yucA11 GLY 72 HA2 -0.00 0.01 0.32 -0.51 4.01 3.82 2yucA11 GLY 72 HA3 -0.01 0.20 0.79 -0.51 4.01 4.47 2yucA11 PRO 73 HA 0.01 0.07 0.42 -0.51 4.44 4.42 2yucA11 PRO 73 HB2 0.01 0.11 -0.05 -0.04 2.28 2.30 2yucA11 PRO 73 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2yucA11 PRO 73 HG2 0.01 0.05 -0.00 -0.04 2.03 2.04 2yucA11 PRO 73 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2yucA11 PRO 73 HD2 0.01 0.12 0.22 -0.04 3.68 3.98 2yucA11 PRO 73 HD3 0.02 -0.02 0.21 -0.04 3.65 3.81 2yucA11 SER 74 H 0.00 0.11 0.15 -0.55 8.46 8.18 2yucA11 SER 74 HA -0.00 0.11 0.60 -0.75 4.49 4.44 2yucA11 SER 74 HB2 0.00 0.08 0.13 -0.04 3.95 4.12 2yucA11 SER 74 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 2yucA11 SER 75 H -0.00 0.20 0.18 -0.55 8.46 8.29 2yucA11 SER 75 HA 0.00 0.21 0.75 -0.75 4.49 4.70 2yucA11 SER 75 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 2yucA11 SER 75 HB3 0.00 0.01 0.13 -0.04 3.93 4.02 2yucA11 GLY 76 H 0.00 0.00 -0.20 -0.55 8.43 7.69 2yucA11 GLY 76 HA2 0.00 0.28 0.72 -0.51 4.01 4.50 2yucA11 GLY 76 HA3 -0.00 0.04 0.13 -0.51 4.01 3.67