============================================================================= 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 -8.479 -6.391 -10.119 -99.200 -91.000 PHE 14 1.000 -21.095 -7.043 4.543 -99.200 -91.000 HIS 35 0.900 -6.594 -0.528 7.253 -99.200 -91.000 HIS 38 0.900 -0.767 -6.933 9.424 -99.200 -91.000 PHE 49 1.000 18.248 0.387 4.539 -99.200 -91.000 PHE 54 1.000 8.925 -2.227 0.454 -99.200 -91.000 TYR 59 0.840 9.329 0.453 7.247 -99.200 -91.000 HIS 62 0.900 12.388 -3.519 1.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yucA18 GLY 1 HA2 0.01 -0.05 0.15 -0.51 4.01 3.60 2yucA18 GLY 1 HA3 0.01 -0.03 0.21 -0.51 4.01 3.68 2yucA18 SER 2 H 0.01 0.12 0.13 -0.55 8.46 8.17 2yucA18 SER 2 HA 0.01 0.25 0.93 -0.75 4.49 4.93 2yucA18 SER 2 HB2 0.01 -0.15 0.17 -0.04 3.95 3.94 2yucA18 SER 2 HB3 0.01 0.07 -0.05 -0.04 3.93 3.92 2yucA18 SER 3 H 0.01 0.07 0.17 -0.55 8.46 8.16 2yucA18 SER 3 HA 0.01 0.25 0.86 -0.75 4.49 4.85 2yucA18 SER 3 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 2yucA18 SER 3 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 2yucA18 GLY 4 H 0.01 -0.08 0.07 -0.55 8.43 7.88 2yucA18 GLY 4 HA2 0.00 -0.02 0.41 -0.51 4.01 3.89 2yucA18 GLY 4 HA3 -0.00 0.06 0.31 -0.51 4.01 3.87 2yucA18 SER 5 H 0.00 -0.01 0.06 -0.55 8.46 7.97 2yucA18 SER 5 HA -0.01 0.20 0.63 -0.75 4.49 4.56 2yucA18 SER 5 HB2 -0.00 0.02 0.09 -0.04 3.95 4.03 2yucA18 SER 5 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2yucA18 SER 6 H -0.03 0.26 0.24 -0.55 8.46 8.39 2yucA18 SER 6 HA -0.05 0.07 0.42 -0.75 4.49 4.17 2yucA18 SER 6 HB2 -0.05 0.18 -0.30 -0.04 3.95 3.75 2yucA18 SER 6 HB3 -0.10 -0.00 -0.09 -0.04 3.93 3.70 2yucA18 GLY 7 H -0.17 0.28 0.22 -0.55 8.43 8.21 2yucA18 GLY 7 HA2 -0.16 0.08 0.42 -0.51 4.01 3.85 2yucA18 GLY 7 HA3 -0.07 0.06 0.37 -0.51 4.01 3.86 2yucA18 HIS 8 H 0.00 0.24 0.18 -0.55 8.41 8.29 2yucA18 HIS 8 HA -0.00 0.14 0.81 -0.75 4.63 4.83 2yucA18 HIS 8 HB2 0.00 -0.03 0.01 -0.04 3.26 3.20 2yucA18 HIS 8 HB3 -0.00 0.06 -0.05 -0.04 3.20 3.16 2yucA18 HIS 8 HD2 0.00 -0.02 -0.08 -0.04 6.97 6.83 2yucA18 HIS 8 HE1 -0.00 -0.02 0.04 -0.04 7.75 7.73 2yucA18 LEU 9 H 0.11 0.18 0.16 -0.55 8.37 8.27 2yucA18 LEU 9 HA 0.04 0.14 0.94 -0.75 4.35 4.71 2yucA18 LEU 9 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 2yucA18 LEU 9 HB3 0.02 0.07 0.08 -0.04 1.64 1.78 2yucA18 LEU 9 HG 0.05 -0.07 -0.01 -0.04 1.64 1.57 2yucA18 LEU 9 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2yucA18 LEU 9 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2yucA18 ASN 10 H 0.02 0.20 0.22 -0.55 8.53 8.42 2yucA18 ASN 10 HA -0.01 0.20 0.89 -0.75 4.76 5.09 2yucA18 ASN 10 HB2 -0.01 0.00 0.14 -0.04 2.88 2.97 2yucA18 ASN 10 HB3 0.00 0.02 -0.14 -0.04 2.79 2.63 2yucA18 ASN 10 HD21 0.00 0.04 -0.06 -0.04 7.03 6.97 2yucA18 ASN 10 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.61 2yucA18 THR 11 H -0.03 0.21 0.21 -0.55 8.28 8.12 2yucA18 THR 11 HA -0.03 0.17 0.91 -0.75 4.39 4.68 2yucA18 THR 11 HB -0.03 -0.00 -0.12 -0.04 4.32 4.13 2yucA18 THR 11 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.07 2yucA18 CYS 12 H -0.07 0.16 0.16 -0.55 8.50 8.20 2yucA18 CYS 12 HA -0.22 0.23 0.93 -0.75 4.58 4.77 2yucA18 CYS 12 HB2 -0.39 -0.29 0.19 -0.04 2.97 2.44 2yucA18 CYS 12 HB3 -0.10 0.07 0.04 -0.04 2.97 2.93 2yucA18 SER 13 H -0.74 0.00 0.20 -0.55 8.46 7.38 2yucA18 SER 13 HA -0.15 0.26 0.90 -0.75 4.49 4.74 2yucA18 SER 13 HB2 -0.22 0.01 -0.09 -0.04 3.95 3.61 2yucA18 SER 13 HB3 -0.28 -0.02 -0.01 -0.04 3.93 3.58 2yucA18 PHE 14 H -0.69 -0.17 0.12 -0.55 8.34 7.06 2yucA18 PHE 14 HA -0.01 0.08 0.41 -0.75 4.62 4.35 2yucA18 PHE 14 HB2 -0.01 0.07 -0.04 -0.04 3.15 3.12 2yucA18 PHE 14 HB3 -0.01 -0.01 0.13 -0.04 3.06 3.14 2yucA18 PHE 14 HD2 -0.01 0.05 0.02 -0.04 7.28 7.31 2yucA18 PHE 14 HE2 -0.00 0.04 0.02 -0.04 7.38 7.40 2yucA18 PHE 14 HZ -0.00 0.04 0.03 -0.04 7.32 7.34 2yucA18 ASN 15 H 0.16 0.07 0.14 -0.55 8.53 8.35 2yucA18 ASN 15 HA 0.05 0.10 0.43 -0.75 4.76 4.58 2yucA18 ASN 15 HB2 0.04 0.03 0.15 -0.04 2.88 3.06 2yucA18 ASN 15 HB3 0.04 -0.04 0.21 -0.04 2.79 2.96 2yucA18 ASN 15 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 2yucA18 ASN 15 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 2yucA18 VAL 16 H 0.02 0.31 0.24 -0.55 8.24 8.26 2yucA18 VAL 16 HA 0.01 -0.05 0.65 -0.75 4.13 3.99 2yucA18 VAL 16 HB -0.00 -0.13 -0.50 -0.04 2.12 1.44 2yucA18 VAL 16 HG13 0.07 0.05 -0.52 -0.04 0.97 0.53 2yucA18 VAL 16 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.67 2yucA18 ILE 17 H -0.01 -0.04 0.02 -0.55 8.25 7.66 2yucA18 ILE 17 HA -0.01 0.27 0.87 -0.75 4.18 4.56 2yucA18 ILE 17 HB -0.01 0.19 0.02 -0.04 1.89 2.05 2yucA18 ILE 17 HG12 -0.00 -0.24 -0.10 -0.04 1.49 1.10 2yucA18 ILE 17 HG13 -0.01 -0.00 -0.12 -0.04 1.21 1.02 2yucA18 ILE 17 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 2yucA18 ILE 17 HD13 0.00 0.03 -0.12 -0.04 0.88 0.75 2yucA18 PRO 18 HA -0.03 0.06 0.42 -0.51 4.44 4.37 2yucA18 PRO 18 HB2 -0.01 0.12 -0.07 -0.04 2.28 2.28 2yucA18 PRO 18 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 2yucA18 PRO 18 HG2 -0.01 0.03 0.02 -0.04 2.03 2.04 2yucA18 PRO 18 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 2yucA18 PRO 18 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 2yucA18 PRO 18 HD3 -0.01 0.19 0.18 -0.04 3.65 3.96 2yucA18 CYS 19 H -0.04 0.29 0.27 -0.55 8.50 8.47 2yucA18 CYS 19 HA -0.01 0.11 0.59 -0.75 4.58 4.52 2yucA18 CYS 19 HB2 -0.07 0.27 0.26 -0.04 2.97 3.40 2yucA18 CYS 19 HB3 0.03 -0.08 0.24 -0.04 2.97 3.11 2yucA18 PRO 20 HA 0.01 0.14 0.41 -0.51 4.44 4.49 2yucA18 PRO 20 HB2 0.01 0.07 0.00 -0.04 2.28 2.32 2yucA18 PRO 20 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2yucA18 PRO 20 HG2 0.03 0.04 0.06 -0.04 2.03 2.11 2yucA18 PRO 20 HG3 0.02 0.05 0.07 -0.04 2.03 2.14 2yucA18 PRO 20 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 2yucA18 PRO 20 HD3 0.02 0.24 0.26 -0.04 3.65 4.13 2yucA18 ASN 21 H 0.04 0.05 -0.26 -0.55 8.53 7.81 2yucA18 ASN 21 HA 0.01 0.17 0.36 -0.75 4.76 4.55 2yucA18 ASN 21 HB2 0.05 -0.13 -0.06 -0.04 2.88 2.69 2yucA18 ASN 21 HB3 0.01 0.12 -0.09 -0.04 2.79 2.79 2yucA18 ASN 21 HD21 -0.01 -0.05 -0.21 -0.04 7.03 6.72 2yucA18 ASN 21 HD22 -0.01 0.08 -0.00 -0.04 7.74 7.76 2yucA18 ARG 22 H 0.02 0.21 -0.70 -0.55 8.46 7.42 2yucA18 ARG 22 HA 0.00 0.06 0.20 -0.75 4.34 3.85 2yucA18 ARG 22 HB2 0.00 -0.07 0.11 -0.04 1.90 1.90 2yucA18 ARG 22 HB3 0.00 0.06 -0.46 -0.04 1.80 1.37 2yucA18 ARG 22 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.52 2yucA18 ARG 22 HG3 -0.00 -0.11 0.13 -0.04 1.67 1.64 2yucA18 ARG 22 HD2 -0.00 0.06 0.04 -0.04 3.22 3.27 2yucA18 ARG 22 HD3 -0.01 -0.06 0.05 -0.04 3.22 3.16 2yucA18 CYS 23 H 0.03 -0.05 -0.16 -0.55 8.50 7.78 2yucA18 CYS 23 HA 0.01 0.27 0.75 -0.75 4.58 4.86 2yucA18 CYS 23 HB2 0.04 0.03 0.02 -0.04 2.97 3.02 2yucA18 CYS 23 HB3 0.05 -0.04 -0.09 -0.04 2.97 2.85 2yucA18 PRO 24 HA -0.01 0.08 0.36 -0.51 4.44 4.36 2yucA18 PRO 24 HB2 -0.00 0.02 0.23 -0.04 2.28 2.48 2yucA18 PRO 24 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 2yucA18 PRO 24 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2yucA18 PRO 24 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2yucA18 PRO 24 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 2yucA18 PRO 24 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 2yucA18 MET 25 H -0.02 0.73 0.21 -0.55 8.47 8.84 2yucA18 MET 25 HA -0.03 0.11 0.64 -0.75 4.52 4.48 2yucA18 MET 25 HB2 0.03 -0.11 -0.23 -0.04 2.15 1.81 2yucA18 MET 25 HB3 -0.09 -0.01 -0.13 -0.04 2.03 1.76 2yucA18 MET 25 HG2 0.01 0.33 0.12 -0.04 2.63 3.05 2yucA18 MET 25 HG3 0.05 -0.05 -0.08 -0.04 2.56 2.44 2yucA18 MET 25 HE3 0.05 -0.01 -0.06 -0.04 2.10 2.04 2yucA18 LYS 26 H -0.06 0.22 0.13 -0.55 8.42 8.16 2yucA18 LYS 26 HA -0.10 0.20 0.97 -0.75 4.32 4.63 2yucA18 LYS 26 HB2 -0.04 -0.01 -0.01 -0.04 1.87 1.77 2yucA18 LYS 26 HB3 -0.04 -0.01 -0.32 -0.04 1.79 1.38 2yucA18 LYS 26 HG2 -0.03 -0.03 -0.82 -0.04 1.46 0.54 2yucA18 LYS 26 HG3 -0.04 -0.07 -0.35 -0.04 1.46 0.95 2yucA18 LYS 26 HD2 -0.03 -0.01 -0.13 -0.04 1.69 1.48 2yucA18 LYS 26 HD3 -0.03 0.09 -0.20 -0.04 1.68 1.50 2yucA18 LYS 26 HE2 -0.02 0.02 -0.10 -0.04 2.99 2.85 2yucA18 LYS 26 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 2yucA18 LEU 27 H -0.11 0.27 0.12 -0.55 8.37 8.10 2yucA18 LEU 27 HA -0.05 0.25 0.95 -0.75 4.35 4.75 2yucA18 LEU 27 HB2 -0.07 -0.14 0.04 -0.04 1.64 1.43 2yucA18 LEU 27 HB3 -0.05 0.02 -0.00 -0.04 1.64 1.57 2yucA18 LEU 27 HG -0.34 0.03 -0.10 -0.04 1.64 1.18 2yucA18 LEU 27 HD13 -0.35 0.08 -0.61 -0.04 0.93 0.01 2yucA18 LEU 27 HD23 -0.35 0.03 -0.01 -0.04 0.89 0.53 2yucA18 SER 28 H -0.04 0.27 0.22 -0.55 8.46 8.37 2yucA18 SER 28 HA 0.00 -0.05 0.46 -0.75 4.49 4.14 2yucA18 SER 28 HB2 0.02 0.40 0.52 -0.04 3.95 4.85 2yucA18 SER 28 HB3 0.01 -0.05 -0.32 -0.04 3.93 3.53 2yucA18 ARG 29 H 0.01 0.29 0.15 -0.55 8.46 8.36 2yucA18 ARG 29 HA 0.01 0.16 0.56 -0.75 4.34 4.31 2yucA18 ARG 29 HB2 0.01 0.03 0.10 -0.04 1.90 1.99 2yucA18 ARG 29 HB3 0.01 0.07 0.20 -0.04 1.80 2.04 2yucA18 ARG 29 HG2 0.00 0.07 0.04 -0.04 1.67 1.74 2yucA18 ARG 29 HG3 0.00 -0.13 -0.00 -0.04 1.67 1.50 2yucA18 ARG 29 HD2 0.00 0.03 -0.03 -0.04 3.22 3.19 2yucA18 ARG 29 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2yucA18 ARG 30 H 0.01 -0.13 -0.77 -0.55 8.46 7.02 2yucA18 ARG 30 HA 0.01 0.31 0.96 -0.75 4.34 4.86 2yucA18 ARG 30 HB2 0.01 -0.06 0.04 -0.04 1.90 1.85 2yucA18 ARG 30 HB3 0.01 0.06 -0.04 -0.04 1.80 1.79 2yucA18 ARG 30 HG2 0.00 0.04 -0.03 -0.04 1.67 1.65 2yucA18 ARG 30 HG3 0.01 0.12 -0.05 -0.04 1.67 1.70 2yucA18 ARG 30 HD2 0.00 -0.26 -0.30 -0.04 3.22 2.63 2yucA18 ARG 30 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 2yucA18 ASP 31 H 0.01 0.03 -0.04 -0.55 8.40 7.86 2yucA18 ASP 31 HA 0.04 0.20 0.61 -0.75 4.63 4.73 2yucA18 ASP 31 HB2 0.02 -0.01 -0.02 -0.04 2.71 2.66 2yucA18 ASP 31 HB3 0.04 0.01 0.11 -0.04 2.70 2.82 2yucA18 LEU 32 H 0.02 0.09 -0.55 -0.55 8.37 7.39 2yucA18 LEU 32 HA 0.05 0.02 0.47 -0.75 4.35 4.13 2yucA18 LEU 32 HB2 0.01 0.19 0.20 -0.04 1.64 2.01 2yucA18 LEU 32 HB3 0.03 0.08 -0.00 -0.04 1.64 1.70 2yucA18 LEU 32 HG 0.03 -0.01 -0.02 -0.04 1.64 1.60 2yucA18 LEU 32 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 2yucA18 LEU 32 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 2yucA18 PRO 33 HA 0.04 0.13 0.38 -0.51 4.44 4.48 2yucA18 PRO 33 HB2 0.03 0.06 -0.05 -0.04 2.28 2.28 2yucA18 PRO 33 HB3 0.03 0.05 0.06 -0.04 2.02 2.11 2yucA18 PRO 33 HG2 0.03 0.08 0.00 -0.04 2.03 2.11 2yucA18 PRO 33 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 2yucA18 PRO 33 HD2 0.03 0.01 -0.41 -0.04 3.68 3.27 2yucA18 PRO 33 HD3 0.03 0.15 -0.03 -0.04 3.65 3.76 2yucA18 ALA 34 H 0.07 0.11 -0.60 -0.55 8.40 7.43 2yucA18 ALA 34 HA 0.09 0.18 0.64 -0.75 4.34 4.50 2yucA18 ALA 34 HB3 0.08 0.02 0.03 -0.04 1.41 1.51 2yucA18 HIS 35 H 0.14 0.42 -0.16 -0.55 8.41 8.26 2yucA18 HIS 35 HA -0.03 0.06 0.58 -0.75 4.63 4.48 2yucA18 HIS 35 HB2 -0.01 0.01 0.08 -0.04 3.26 3.30 2yucA18 HIS 35 HB3 0.00 0.11 0.21 -0.04 3.20 3.48 2yucA18 HIS 35 HD2 -0.00 0.03 -0.17 -0.04 6.97 6.78 2yucA18 HIS 35 HE1 -0.02 0.11 -0.15 -0.04 7.75 7.65 2yucA18 LEU 36 H 0.09 0.44 -0.16 -0.55 8.37 8.18 2yucA18 LEU 36 HA -0.10 0.03 0.55 -0.75 4.35 4.08 2yucA18 LEU 36 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 2yucA18 LEU 36 HB3 0.01 0.04 0.16 -0.04 1.64 1.81 2yucA18 LEU 36 HG 0.15 0.12 0.11 -0.04 1.64 1.98 2yucA18 LEU 36 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.92 2yucA18 LEU 36 HD23 0.11 -0.03 0.00 -0.04 0.89 0.93 2yucA18 GLN 37 H 0.03 0.02 -1.02 -0.55 8.47 6.96 2yucA18 GLN 37 HA 0.03 0.23 0.79 -0.75 4.36 4.65 2yucA18 GLN 37 HB2 0.06 0.13 0.05 -0.04 2.15 2.34 2yucA18 GLN 37 HB3 0.21 0.13 0.11 -0.04 2.02 2.42 2yucA18 GLN 37 HG2 -0.03 -0.05 -0.26 -0.04 2.40 2.01 2yucA18 GLN 37 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 2yucA18 GLN 37 HE21 -0.29 -0.03 -0.07 -0.04 6.97 6.55 2yucA18 GLN 37 HE22 -0.11 -0.01 -0.03 -0.04 7.69 7.51 2yucA18 HIS 38 H 0.14 0.21 0.05 -0.55 8.41 8.27 2yucA18 HIS 38 HA -0.04 0.03 0.62 -0.75 4.63 4.49 2yucA18 HIS 38 HB2 0.00 -0.31 0.29 -0.04 3.26 3.20 2yucA18 HIS 38 HB3 -0.00 0.18 -0.13 -0.04 3.20 3.20 2yucA18 HIS 38 HD2 0.01 -0.08 0.03 -0.04 6.97 6.90 2yucA18 HIS 38 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2yucA18 ASP 39 H -0.20 0.18 0.20 -0.55 8.40 8.03 2yucA18 ASP 39 HA -0.20 0.18 0.96 -0.75 4.63 4.82 2yucA18 ASP 39 HB2 -0.22 -0.01 0.10 -0.04 2.71 2.54 2yucA18 ASP 39 HB3 -0.25 -0.01 0.13 -0.04 2.70 2.53 2yucA18 CYS 40 H -0.44 0.15 0.27 -0.55 8.50 7.94 2yucA18 CYS 40 HA -0.43 0.10 0.49 -0.75 4.58 3.99 2yucA18 CYS 40 HB2 -0.40 0.05 0.02 -0.04 2.97 2.61 2yucA18 CYS 40 HB3 -0.16 0.01 0.05 -0.04 2.97 2.83 2yucA18 PRO 41 HA -0.04 0.12 0.38 -0.51 4.44 4.40 2yucA18 PRO 41 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 2yucA18 PRO 41 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 2yucA18 PRO 41 HG2 0.03 -0.07 0.08 -0.04 2.03 2.02 2yucA18 PRO 41 HG3 0.04 0.11 0.02 -0.04 2.03 2.16 2yucA18 PRO 41 HD2 0.11 0.01 0.18 -0.04 3.68 3.94 2yucA18 PRO 41 HD3 0.09 0.34 0.25 -0.04 3.65 4.28 2yucA18 LYS 42 H -0.00 0.14 -0.09 -0.55 8.42 7.91 2yucA18 LYS 42 HA -0.03 0.15 0.53 -0.75 4.32 4.22 2yucA18 LYS 42 HB2 0.00 -0.01 -0.11 -0.04 1.87 1.71 2yucA18 LYS 42 HB3 -0.01 0.09 0.08 -0.04 1.79 1.91 2yucA18 LYS 42 HG2 0.00 -0.13 -0.04 -0.04 1.46 1.24 2yucA18 LYS 42 HG3 0.01 0.05 -0.12 -0.04 1.46 1.35 2yucA18 LYS 42 HD2 -0.01 0.09 -0.03 -0.04 1.69 1.70 2yucA18 LYS 42 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.59 2yucA18 LYS 42 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2yucA18 LYS 42 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.82 2yucA18 ARG 43 H -0.05 0.20 -1.20 -0.55 8.46 6.85 2yucA18 ARG 43 HA -0.05 0.01 0.20 -0.75 4.34 3.74 2yucA18 ARG 43 HB2 -0.09 0.04 -0.08 -0.04 1.90 1.73 2yucA18 ARG 43 HB3 -0.09 -0.07 -0.02 -0.04 1.80 1.58 2yucA18 ARG 43 HG2 -0.07 0.06 -0.09 -0.04 1.67 1.53 2yucA18 ARG 43 HG3 -0.10 -0.05 -0.18 -0.04 1.67 1.30 2yucA18 ARG 43 HD2 -0.07 -0.08 -0.05 -0.04 3.22 2.97 2yucA18 ARG 43 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.13 2yucA18 ARG 44 H -0.06 -0.01 -0.84 -0.55 8.46 6.99 2yucA18 ARG 44 HA -0.06 -0.03 0.19 -0.75 4.34 3.69 2yucA18 ARG 44 HB2 -0.07 0.17 0.45 -0.04 1.90 2.42 2yucA18 ARG 44 HB3 -0.05 -0.08 0.14 -0.04 1.80 1.77 2yucA18 ARG 44 HG2 -0.04 0.08 -0.64 -0.04 1.67 1.03 2yucA18 ARG 44 HG3 -0.03 -0.08 -0.05 -0.04 1.67 1.46 2yucA18 ARG 44 HD2 -0.04 -0.13 -0.07 -0.04 3.22 2.95 2yucA18 ARG 44 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 2yucA18 LEU 45 H -0.10 0.11 -0.04 -0.55 8.37 7.79 2yucA18 LEU 45 HA -0.38 0.22 0.89 -0.75 4.35 4.32 2yucA18 LEU 45 HB2 -0.17 0.12 0.11 -0.04 1.64 1.66 2yucA18 LEU 45 HB3 -0.48 -0.07 -0.07 -0.04 1.64 0.98 2yucA18 LEU 45 HG -0.27 -0.06 -0.22 -0.04 1.64 1.05 2yucA18 LEU 45 HD13 -1.47 -0.01 -0.12 -0.04 0.93 -0.71 2yucA18 LEU 45 HD23 -0.24 0.00 -0.58 -0.04 0.89 0.03 2yucA18 LYS 46 H -0.02 0.31 0.02 -0.55 8.42 8.17 2yucA18 LYS 46 HA 0.11 0.14 0.73 -0.75 4.32 4.55 2yucA18 LYS 46 HB2 -0.00 -0.05 -0.23 -0.04 1.87 1.54 2yucA18 LYS 46 HB3 0.03 0.08 -0.10 -0.04 1.79 1.76 2yucA18 LYS 46 HG2 0.02 -0.05 -0.33 -0.04 1.46 1.06 2yucA18 LYS 46 HG3 -0.03 -0.09 -0.27 -0.04 1.46 1.03 2yucA18 LYS 46 HD2 -0.01 -0.04 -0.12 -0.04 1.69 1.47 2yucA18 LYS 46 HD3 0.01 0.06 -0.14 -0.04 1.68 1.56 2yucA18 LYS 46 HE2 -0.00 0.07 -0.18 -0.04 2.99 2.84 2yucA18 LYS 46 HE3 -0.03 -0.07 -0.17 -0.04 2.99 2.68 2yucA18 CYS 47 H 0.16 0.29 0.01 -0.55 8.50 8.42 2yucA18 CYS 47 HA -0.08 0.14 0.40 -0.75 4.58 4.29 2yucA18 CYS 47 HB2 0.18 0.23 0.13 -0.04 2.97 3.47 2yucA18 CYS 47 HB3 0.09 -0.32 0.08 -0.04 2.97 2.77 2yucA18 GLU 48 H -0.54 0.10 0.19 -0.55 8.60 7.81 2yucA18 GLU 48 HA -0.04 0.25 0.75 -0.75 4.29 4.49 2yucA18 GLU 48 HB2 -0.06 0.05 0.06 -0.04 2.09 2.11 2yucA18 GLU 48 HB3 -0.39 -0.04 0.14 -0.04 1.99 1.66 2yucA18 GLU 48 HG2 0.30 -0.00 -0.18 -0.04 2.34 2.41 2yucA18 GLU 48 HG3 0.11 0.04 -0.04 -0.04 2.34 2.41 2yucA18 PHE 49 H -0.69 -0.11 0.07 -0.55 8.34 7.05 2yucA18 PHE 49 HA 0.03 0.18 0.62 -0.75 4.62 4.70 2yucA18 PHE 49 HB2 0.04 -0.14 0.10 -0.04 3.15 3.11 2yucA18 PHE 49 HB3 0.01 0.17 0.18 -0.04 3.06 3.38 2yucA18 PHE 49 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.13 2yucA18 PHE 49 HE2 -0.04 0.11 0.01 -0.04 7.38 7.41 2yucA18 PHE 49 HZ -0.04 0.06 0.06 -0.04 7.32 7.36 2yucA18 CYS 50 H 0.23 -0.07 0.04 -0.55 8.50 8.15 2yucA18 CYS 50 HA 0.13 0.20 0.46 -0.75 4.58 4.62 2yucA18 CYS 50 HB2 0.16 0.06 0.01 -0.04 2.97 3.16 2yucA18 CYS 50 HB3 0.22 -0.17 0.08 -0.04 2.97 3.06 2yucA18 GLY 51 H 0.07 -0.19 -0.50 -0.55 8.43 7.26 2yucA18 GLY 51 HA2 0.03 0.33 0.10 -0.51 4.01 3.96 2yucA18 GLY 51 HA3 0.03 0.16 0.28 -0.51 4.01 3.97 2yucA18 CYS 52 H 0.07 -0.04 0.01 -0.55 8.50 8.00 2yucA18 CYS 52 HA -0.12 0.20 0.87 -0.75 4.58 4.78 2yucA18 CYS 52 HB2 -0.11 -0.09 -0.02 -0.04 2.97 2.71 2yucA18 CYS 52 HB3 -0.36 0.06 -0.00 -0.04 2.97 2.63 2yucA18 ASP 53 H -0.21 0.14 0.13 -0.55 8.40 7.91 2yucA18 ASP 53 HA -0.09 0.21 0.59 -0.75 4.63 4.59 2yucA18 ASP 53 HB2 -0.12 0.06 0.05 -0.04 2.71 2.66 2yucA18 ASP 53 HB3 -0.10 -0.01 0.11 -0.04 2.70 2.66 2yucA18 PHE 54 H 0.05 0.78 0.44 -0.55 8.34 9.05 2yucA18 PHE 54 HA -0.02 0.10 0.69 -0.75 4.62 4.63 2yucA18 PHE 54 HB2 0.15 0.03 -0.05 -0.04 3.15 3.24 2yucA18 PHE 54 HB3 0.04 -0.25 0.09 -0.04 3.06 2.90 2yucA18 PHE 54 HD2 -0.15 -0.10 -0.00 -0.04 7.28 6.99 2yucA18 PHE 54 HE2 -0.27 -0.10 -0.02 -0.04 7.38 6.96 2yucA18 PHE 54 HZ -0.15 -0.03 -0.03 -0.04 7.32 7.07 2yucA18 SER 55 H 0.25 0.05 0.16 -0.55 8.46 8.37 2yucA18 SER 55 HA 0.04 0.35 0.74 -0.75 4.49 4.87 2yucA18 SER 55 HB2 0.09 -0.20 0.11 -0.04 3.95 3.92 2yucA18 SER 55 HB3 0.03 0.13 0.06 -0.04 3.93 4.11 2yucA18 GLY 56 H 0.09 0.19 0.21 -0.55 8.43 8.37 2yucA18 GLY 56 HA2 0.09 0.16 0.49 -0.51 4.01 4.25 2yucA18 GLY 56 HA3 0.12 0.25 0.47 -0.51 4.01 4.34 2yucA18 GLU 57 H 0.16 0.11 0.01 -0.55 8.60 8.34 2yucA18 GLU 57 HA 0.05 0.16 0.51 -0.75 4.29 4.26 2yucA18 GLU 57 HB2 0.26 0.04 0.11 -0.04 2.09 2.45 2yucA18 GLU 57 HB3 0.13 -0.02 0.06 -0.04 1.99 2.12 2yucA18 GLU 57 HG2 0.06 0.01 -0.09 -0.04 2.34 2.29 2yucA18 GLU 57 HG3 0.06 0.02 0.09 -0.04 2.34 2.47 2yucA18 ALA 58 H 0.11 -0.05 -0.43 -0.55 8.40 7.48 2yucA18 ALA 58 HA 0.01 0.24 0.75 -0.75 4.34 4.58 2yucA18 ALA 58 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 2yucA18 TYR 59 H 0.19 0.37 0.06 -0.55 8.29 8.36 2yucA18 TYR 59 HA -0.13 0.01 0.21 -0.75 4.56 3.90 2yucA18 TYR 59 HB2 0.09 -0.06 -0.15 -0.04 3.06 2.90 2yucA18 TYR 59 HB3 0.03 0.08 -0.06 -0.04 2.98 2.99 2yucA18 TYR 59 HD2 0.06 0.02 -0.33 -0.04 7.15 6.85 2yucA18 TYR 59 HE2 -0.00 0.06 -0.38 -0.04 6.85 6.49 2yucA18 GLU 60 H 0.11 0.11 -0.85 -0.55 8.60 7.43 2yucA18 GLU 60 HA 0.06 0.09 0.48 -0.75 4.29 4.17 2yucA18 GLU 60 HB2 0.04 0.13 0.09 -0.04 2.09 2.31 2yucA18 GLU 60 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.90 2yucA18 GLU 60 HG2 0.12 -0.07 0.03 -0.04 2.34 2.37 2yucA18 GLU 60 HG3 0.03 0.04 0.07 -0.04 2.34 2.44 2yucA18 SER 61 H -0.00 0.25 -0.11 -0.55 8.46 8.05 2yucA18 SER 61 HA -0.03 0.06 0.50 -0.75 4.49 4.27 2yucA18 SER 61 HB2 -0.02 0.09 0.13 -0.04 3.95 4.11 2yucA18 SER 61 HB3 -0.03 -0.03 0.17 -0.04 3.93 3.99 2yucA18 HIS 62 H -0.06 0.37 -0.71 -0.55 8.41 7.47 2yucA18 HIS 62 HA -0.20 0.22 0.63 -0.75 4.63 4.53 2yucA18 HIS 62 HB2 -0.53 -0.05 -0.19 -0.04 3.26 2.45 2yucA18 HIS 62 HB3 -0.51 -0.01 -0.18 -0.04 3.20 2.46 2yucA18 HIS 62 HD2 -0.52 0.00 0.02 -0.04 6.97 6.43 2yucA18 HIS 62 HE1 0.04 -0.17 0.03 -0.04 7.75 7.60 2yucA18 GLU 63 H -0.12 0.38 -0.37 -0.55 8.60 7.93 2yucA18 GLU 63 HA -0.14 -0.01 0.39 -0.75 4.29 3.78 2yucA18 GLU 63 HB2 -0.09 -0.07 0.12 -0.04 2.09 2.00 2yucA18 GLU 63 HB3 -0.15 0.21 0.21 -0.04 1.99 2.22 2yucA18 GLU 63 HG2 -0.04 -0.00 -0.01 -0.04 2.34 2.24 2yucA18 GLU 63 HG3 -0.01 -0.06 -0.31 -0.04 2.34 1.92 2yucA18 GLY 64 H -0.08 0.11 -0.52 -0.55 8.43 7.39 2yucA18 GLY 64 HA2 -0.02 0.18 0.82 -0.51 4.01 4.48 2yucA18 GLY 64 HA3 -0.04 0.00 0.21 -0.51 4.01 3.67 2yucA18 MET 65 H -0.16 0.09 -0.28 -0.55 8.47 7.57 2yucA18 MET 65 HA -0.11 0.17 0.91 -0.75 4.52 4.73 2yucA18 MET 65 HB2 -0.12 0.16 0.20 -0.04 2.15 2.35 2yucA18 MET 65 HB3 -0.12 -0.03 0.09 -0.04 2.03 1.93 2yucA18 MET 65 HG2 -0.07 0.07 -0.03 -0.04 2.63 2.56 2yucA18 MET 65 HG3 -0.06 -0.03 -0.11 -0.04 2.56 2.32 2yucA18 MET 65 HE3 -0.04 0.00 -0.03 -0.04 2.10 2.00 2yucA18 CYS 66 H -0.13 0.22 -0.10 -0.55 8.50 7.93 2yucA18 CYS 66 HA -0.62 0.23 0.90 -0.75 4.58 4.34 2yucA18 CYS 66 HB2 -0.00 0.17 -0.07 -0.04 2.97 3.03 2yucA18 CYS 66 HB3 0.12 -0.00 -0.06 -0.04 2.97 2.99 2yucA18 PRO 67 HA 0.02 0.11 0.41 -0.51 4.44 4.48 2yucA18 PRO 67 HB2 0.09 0.05 -0.03 -0.04 2.28 2.35 2yucA18 PRO 67 HB3 0.08 0.05 0.08 -0.04 2.02 2.19 2yucA18 PRO 67 HG2 0.20 0.00 0.05 -0.04 2.03 2.25 2yucA18 PRO 67 HG3 0.25 0.07 0.05 -0.04 2.03 2.37 2yucA18 PRO 67 HD2 0.22 0.03 0.21 -0.04 3.68 4.09 2yucA18 PRO 67 HD3 0.10 0.25 0.19 -0.04 3.65 4.15 2yucA18 GLN 68 H 0.13 0.07 -0.27 -0.55 8.47 7.86 2yucA18 GLN 68 HA 0.05 0.21 0.85 -0.75 4.36 4.71 2yucA18 GLN 68 HB2 0.12 -0.11 0.06 -0.04 2.15 2.18 2yucA18 GLN 68 HB3 0.10 0.14 -0.03 -0.04 2.02 2.18 2yucA18 GLN 68 HG2 0.05 0.05 -0.01 -0.04 2.40 2.45 2yucA18 GLN 68 HG3 0.07 -0.05 -0.19 -0.04 2.39 2.18 2yucA18 GLN 68 HE21 0.06 -0.06 -0.03 -0.04 6.97 6.90 2yucA18 GLN 68 HE22 0.04 0.06 0.02 -0.04 7.69 7.77 2yucA18 GLU 69 H 0.01 0.26 -0.18 -0.55 8.60 8.13 2yucA18 GLU 69 HA -0.04 0.04 0.49 -0.75 4.29 4.02 2yucA18 GLU 69 HB2 -0.17 0.03 0.01 -0.04 2.09 1.92 2yucA18 GLU 69 HB3 -0.09 0.02 0.05 -0.04 1.99 1.93 2yucA18 GLU 69 HG2 -0.18 -0.00 -0.35 -0.04 2.34 1.76 2yucA18 GLU 69 HG3 -0.48 -0.02 0.01 -0.04 2.34 1.82 2yucA18 SER 70 H -0.01 0.01 -0.09 -0.55 8.46 7.82 2yucA18 SER 70 HA -0.04 -0.01 0.41 -0.75 4.49 4.10 2yucA18 SER 70 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.92 2yucA18 SER 70 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 2yucA18 SER 71 H -0.01 0.06 0.26 -0.55 8.46 8.22 2yucA18 SER 71 HA 0.06 0.14 0.34 -0.75 4.49 4.27 2yucA18 SER 71 HB2 0.02 -0.06 0.08 -0.04 3.95 3.95 2yucA18 SER 71 HB3 0.04 -0.04 0.12 -0.04 3.93 4.01 2yucA18 GLY 72 H 0.04 0.11 0.14 -0.55 8.43 8.18 2yucA18 GLY 72 HA2 0.02 0.00 0.36 -0.51 4.01 3.89 2yucA18 GLY 72 HA3 0.02 0.04 0.53 -0.51 4.01 4.08 2yucA18 PRO 73 HA 0.02 0.06 0.41 -0.51 4.44 4.43 2yucA18 PRO 73 HB2 0.02 0.05 -0.03 -0.04 2.28 2.29 2yucA18 PRO 73 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 2yucA18 PRO 73 HG2 0.02 -0.02 0.01 -0.04 2.03 2.00 2yucA18 PRO 73 HG3 0.03 0.13 0.04 -0.04 2.03 2.19 2yucA18 PRO 73 HD2 0.03 0.03 0.22 -0.04 3.68 3.92 2yucA18 PRO 73 HD3 0.04 0.12 0.16 -0.04 3.65 3.93 2yucA18 SER 74 H 0.02 0.10 0.20 -0.55 8.46 8.23 2yucA18 SER 74 HA 0.01 0.19 0.71 -0.75 4.49 4.64 2yucA18 SER 74 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 2yucA18 SER 74 HB3 0.01 -0.03 0.07 -0.04 3.93 3.93 2yucA18 SER 75 H 0.01 0.11 0.10 -0.55 8.46 8.15 2yucA18 SER 75 HA 0.01 0.17 0.64 -0.75 4.49 4.56 2yucA18 SER 75 HB2 0.01 0.04 -0.23 -0.04 3.95 3.73 2yucA18 SER 75 HB3 0.01 0.01 -0.06 -0.04 3.93 3.85 2yucA18 GLY 76 H 0.01 0.14 0.03 -0.55 8.43 8.07 2yucA18 GLY 76 HA2 0.01 0.03 0.20 -0.51 4.01 3.74 2yucA18 GLY 76 HA3 0.01 0.12 0.25 -0.51 4.01 3.88