============================================================================= 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 -26.263 3.712 -3.721 -99.200 -91.000 PHE 14 1.000 -21.352 -6.668 7.244 -99.200 -91.000 HIS 35 0.900 -6.539 -0.229 7.239 -99.200 -91.000 HIS 38 0.900 -0.255 -7.162 9.367 -99.200 -91.000 PHE 49 1.000 18.550 1.780 4.247 -99.200 -91.000 PHE 54 1.000 8.825 -1.616 1.017 -99.200 -91.000 TYR 59 0.840 9.465 0.793 7.521 -99.200 -91.000 HIS 62 0.900 12.526 -2.861 2.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yucA5 GLY 1 HA2 -0.00 -0.12 0.21 -0.51 4.01 3.59 2yucA5 GLY 1 HA3 -0.00 0.02 0.17 -0.51 4.01 3.69 2yucA5 SER 2 H -0.00 0.08 0.09 -0.55 8.46 8.09 2yucA5 SER 2 HA -0.00 0.21 0.66 -0.75 4.49 4.60 2yucA5 SER 2 HB2 -0.00 0.03 0.03 -0.04 3.95 3.96 2yucA5 SER 2 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 2yucA5 SER 3 H -0.00 -0.02 -0.07 -0.55 8.46 7.82 2yucA5 SER 3 HA -0.00 0.00 0.36 -0.75 4.49 4.09 2yucA5 SER 3 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 2yucA5 SER 3 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.97 2yucA5 GLY 4 H -0.01 0.16 0.29 -0.55 8.43 8.33 2yucA5 GLY 4 HA2 -0.01 0.09 0.56 -0.51 4.01 4.14 2yucA5 GLY 4 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 2yucA5 SER 5 H -0.02 0.18 0.17 -0.55 8.46 8.24 2yucA5 SER 5 HA -0.02 0.21 0.96 -0.75 4.49 4.89 2yucA5 SER 5 HB2 -0.03 0.05 0.00 -0.04 3.95 3.93 2yucA5 SER 5 HB3 -0.04 0.01 0.03 -0.04 3.93 3.90 2yucA5 SER 6 H -0.01 0.14 0.15 -0.55 8.46 8.19 2yucA5 SER 6 HA -0.01 0.25 0.84 -0.75 4.49 4.82 2yucA5 SER 6 HB2 0.00 0.02 0.18 -0.04 3.95 4.11 2yucA5 SER 6 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 2yucA5 GLY 7 H -0.04 -0.07 -0.23 -0.55 8.43 7.55 2yucA5 GLY 7 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 2yucA5 GLY 7 HA3 -0.11 0.01 0.31 -0.51 4.01 3.71 2yucA5 HIS 8 H -0.42 0.06 0.14 -0.55 8.41 7.65 2yucA5 HIS 8 HA -0.01 0.23 0.76 -0.75 4.63 4.85 2yucA5 HIS 8 HB2 -0.01 0.03 -0.04 -0.04 3.26 3.19 2yucA5 HIS 8 HB3 -0.01 0.05 0.04 -0.04 3.20 3.23 2yucA5 HIS 8 HD2 -0.02 -0.03 -0.22 -0.04 6.97 6.67 2yucA5 HIS 8 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 2yucA5 LEU 9 H 0.06 0.22 0.09 -0.55 8.37 8.20 2yucA5 LEU 9 HA -0.04 0.12 0.88 -0.75 4.35 4.56 2yucA5 LEU 9 HB2 -0.01 0.02 0.06 -0.04 1.64 1.67 2yucA5 LEU 9 HB3 -0.04 -0.01 -0.08 -0.04 1.64 1.47 2yucA5 LEU 9 HG -0.02 0.03 -0.06 -0.04 1.64 1.54 2yucA5 LEU 9 HD13 -0.04 -0.00 -0.46 -0.04 0.93 0.38 2yucA5 LEU 9 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 2yucA5 ASN 10 H -0.00 0.12 0.07 -0.55 8.53 8.18 2yucA5 ASN 10 HA 0.02 0.24 0.87 -0.75 4.76 5.13 2yucA5 ASN 10 HB2 0.10 0.01 -0.05 -0.04 2.88 2.90 2yucA5 ASN 10 HB3 0.03 -0.02 0.07 -0.04 2.79 2.83 2yucA5 ASN 10 HD21 0.04 -0.00 -0.03 -0.04 7.03 7.00 2yucA5 ASN 10 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2yucA5 THR 11 H -0.05 0.06 0.06 -0.55 8.28 7.80 2yucA5 THR 11 HA -0.09 0.23 0.93 -0.75 4.39 4.70 2yucA5 THR 11 HB -0.15 0.01 0.20 -0.04 4.32 4.35 2yucA5 THR 11 HG23 -0.17 0.01 0.00 -0.04 1.22 1.01 2yucA5 CYS 12 H -0.11 0.30 -0.13 -0.55 8.50 8.01 2yucA5 CYS 12 HA -0.19 0.19 0.81 -0.75 4.58 4.64 2yucA5 CYS 12 HB2 -0.07 -0.02 -0.13 -0.04 2.97 2.71 2yucA5 CYS 12 HB3 -0.07 0.06 0.07 -0.04 2.97 2.99 2yucA5 SER 13 H -0.47 0.15 -0.33 -0.55 8.46 7.27 2yucA5 SER 13 HA -0.08 0.20 0.67 -0.75 4.49 4.53 2yucA5 SER 13 HB2 -0.30 0.02 -0.01 -0.04 3.95 3.61 2yucA5 SER 13 HB3 0.05 0.05 0.05 -0.04 3.93 4.03 2yucA5 PHE 14 H -0.85 0.05 -0.14 -0.55 8.34 6.85 2yucA5 PHE 14 HA -0.00 0.22 0.79 -0.75 4.62 4.87 2yucA5 PHE 14 HB2 -0.01 0.02 0.10 -0.04 3.15 3.23 2yucA5 PHE 14 HB3 -0.00 0.06 -0.02 -0.04 3.06 3.05 2yucA5 PHE 14 HD2 -0.01 0.05 -0.08 -0.04 7.28 7.20 2yucA5 PHE 14 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 2yucA5 PHE 14 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 2yucA5 ASN 15 H -0.00 0.18 -0.17 -0.55 8.53 7.99 2yucA5 ASN 15 HA -0.03 -0.02 0.34 -0.75 4.76 4.30 2yucA5 ASN 15 HB2 -0.01 0.09 -0.04 -0.04 2.88 2.89 2yucA5 ASN 15 HB3 -0.02 0.02 0.05 -0.04 2.79 2.79 2yucA5 ASN 15 HD21 0.00 0.05 -0.07 -0.04 7.03 6.97 2yucA5 ASN 15 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2yucA5 VAL 16 H 0.01 0.09 0.20 -0.55 8.24 7.99 2yucA5 VAL 16 HA 0.04 0.02 0.89 -0.75 4.13 4.33 2yucA5 VAL 16 HB 0.07 0.25 -0.03 -0.04 2.12 2.37 2yucA5 VAL 16 HG13 0.04 0.01 0.01 -0.04 0.97 0.99 2yucA5 VAL 16 HG23 -0.01 -0.07 -0.58 -0.04 0.95 0.25 2yucA5 ILE 17 H 0.00 -0.04 0.03 -0.55 8.25 7.70 2yucA5 ILE 17 HA -0.00 0.27 0.89 -0.75 4.18 4.59 2yucA5 ILE 17 HB 0.00 0.15 0.02 -0.04 1.89 2.02 2yucA5 ILE 17 HG12 0.01 -0.27 -0.58 -0.04 1.49 0.60 2yucA5 ILE 17 HG13 -0.00 -0.08 0.03 -0.04 1.21 1.12 2yucA5 ILE 17 HG23 0.01 0.00 -0.16 -0.04 0.93 0.73 2yucA5 ILE 17 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 2yucA5 PRO 18 HA -0.03 0.01 0.41 -0.51 4.44 4.32 2yucA5 PRO 18 HB2 -0.01 0.13 -0.04 -0.04 2.28 2.32 2yucA5 PRO 18 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.01 2yucA5 PRO 18 HG2 -0.00 0.04 -0.03 -0.04 2.03 2.00 2yucA5 PRO 18 HG3 -0.01 0.10 0.03 -0.04 2.03 2.12 2yucA5 PRO 18 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 2yucA5 PRO 18 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 2yucA5 CYS 19 H -0.01 0.23 0.22 -0.55 8.50 8.39 2yucA5 CYS 19 HA 0.04 0.13 0.68 -0.75 4.58 4.67 2yucA5 CYS 19 HB2 0.01 0.31 0.27 -0.04 2.97 3.52 2yucA5 CYS 19 HB3 0.06 -0.08 0.23 -0.04 2.97 3.14 2yucA5 PRO 20 HA 0.01 0.15 0.42 -0.51 4.44 4.51 2yucA5 PRO 20 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2yucA5 PRO 20 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2yucA5 PRO 20 HG2 0.03 0.02 0.07 -0.04 2.03 2.12 2yucA5 PRO 20 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2yucA5 PRO 20 HD2 0.07 0.04 0.27 -0.04 3.68 4.02 2yucA5 PRO 20 HD3 0.03 0.27 0.27 -0.04 3.65 4.17 2yucA5 ASN 21 H 0.04 0.08 -0.19 -0.55 8.53 7.92 2yucA5 ASN 21 HA 0.01 0.14 0.34 -0.75 4.76 4.49 2yucA5 ASN 21 HB2 0.04 -0.13 -0.04 -0.04 2.88 2.71 2yucA5 ASN 21 HB3 0.01 0.09 -0.10 -0.04 2.79 2.75 2yucA5 ASN 21 HD21 -0.03 -0.15 -0.35 -0.04 7.03 6.46 2yucA5 ASN 21 HD22 -0.04 0.13 0.01 -0.04 7.74 7.80 2yucA5 ARG 22 H 0.02 0.17 -0.85 -0.55 8.46 7.25 2yucA5 ARG 22 HA 0.01 0.07 0.20 -0.75 4.34 3.86 2yucA5 ARG 22 HB2 0.00 -0.07 0.11 -0.04 1.90 1.90 2yucA5 ARG 22 HB3 0.00 0.07 -0.44 -0.04 1.80 1.39 2yucA5 ARG 22 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.54 2yucA5 ARG 22 HG3 0.00 -0.12 0.13 -0.04 1.67 1.65 2yucA5 ARG 22 HD2 -0.00 0.06 0.05 -0.04 3.22 3.29 2yucA5 ARG 22 HD3 -0.00 -0.07 0.05 -0.04 3.22 3.16 2yucA5 CYS 23 H 0.03 -0.04 -0.17 -0.55 8.50 7.78 2yucA5 CYS 23 HA 0.02 0.26 0.73 -0.75 4.58 4.83 2yucA5 CYS 23 HB2 0.04 0.01 0.02 -0.04 2.97 3.00 2yucA5 CYS 23 HB3 0.05 -0.02 -0.09 -0.04 2.97 2.86 2yucA5 PRO 24 HA -0.00 0.08 0.36 -0.51 4.44 4.37 2yucA5 PRO 24 HB2 -0.00 0.01 0.24 -0.04 2.28 2.49 2yucA5 PRO 24 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 2yucA5 PRO 24 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 2yucA5 PRO 24 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2yucA5 PRO 24 HD2 0.02 0.03 0.16 -0.04 3.68 3.84 2yucA5 PRO 24 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 2yucA5 MET 25 H -0.01 0.72 0.18 -0.55 8.47 8.83 2yucA5 MET 25 HA -0.04 0.08 0.61 -0.75 4.52 4.42 2yucA5 MET 25 HB2 0.04 -0.11 -0.25 -0.04 2.15 1.79 2yucA5 MET 25 HB3 -0.14 0.01 -0.09 -0.04 2.03 1.76 2yucA5 MET 25 HG2 -0.00 0.25 0.21 -0.04 2.63 3.05 2yucA5 MET 25 HG3 0.04 -0.06 -0.07 -0.04 2.56 2.44 2yucA5 MET 25 HE3 -0.09 -0.03 0.01 -0.04 2.10 1.95 2yucA5 LYS 26 H -0.07 0.21 0.13 -0.55 8.42 8.13 2yucA5 LYS 26 HA -0.10 0.17 0.98 -0.75 4.32 4.61 2yucA5 LYS 26 HB2 -0.03 0.02 -0.07 -0.04 1.87 1.74 2yucA5 LYS 26 HB3 -0.03 0.07 -0.36 -0.04 1.79 1.42 2yucA5 LYS 26 HG2 -0.04 -0.05 -0.29 -0.04 1.46 1.04 2yucA5 LYS 26 HG3 -0.03 0.00 -0.12 -0.04 1.46 1.27 2yucA5 LYS 26 HD2 -0.02 0.03 -0.20 -0.04 1.69 1.46 2yucA5 LYS 26 HD3 -0.02 0.00 -0.25 -0.04 1.68 1.37 2yucA5 LYS 26 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 2yucA5 LYS 26 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.82 2yucA5 LEU 27 H -0.09 0.33 0.14 -0.55 8.37 8.21 2yucA5 LEU 27 HA -0.06 0.24 0.96 -0.75 4.35 4.74 2yucA5 LEU 27 HB2 -0.05 -0.20 0.00 -0.04 1.64 1.35 2yucA5 LEU 27 HB3 -0.06 0.02 -0.01 -0.04 1.64 1.56 2yucA5 LEU 27 HG -0.22 0.07 -0.11 -0.04 1.64 1.34 2yucA5 LEU 27 HD13 -0.41 0.08 -0.60 -0.04 0.93 -0.04 2yucA5 LEU 27 HD23 -0.20 -0.00 -0.02 -0.04 0.89 0.62 2yucA5 SER 28 H -0.02 0.30 0.26 -0.55 8.46 8.45 2yucA5 SER 28 HA 0.02 -0.01 0.51 -0.75 4.49 4.26 2yucA5 SER 28 HB2 0.00 0.09 -0.44 -0.04 3.95 3.57 2yucA5 SER 28 HB3 0.01 -0.22 0.14 -0.04 3.93 3.82 2yucA5 ARG 29 H 0.02 0.32 0.17 -0.55 8.46 8.43 2yucA5 ARG 29 HA 0.01 0.21 0.77 -0.75 4.34 4.58 2yucA5 ARG 29 HB2 0.02 0.04 0.13 -0.04 1.90 2.04 2yucA5 ARG 29 HB3 0.01 0.05 0.23 -0.04 1.80 2.05 2yucA5 ARG 29 HG2 0.01 0.03 -0.03 -0.04 1.67 1.64 2yucA5 ARG 29 HG3 0.02 0.01 -0.04 -0.04 1.67 1.62 2yucA5 ARG 29 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2yucA5 ARG 29 HD3 0.01 0.04 -0.06 -0.04 3.22 3.18 2yucA5 ARG 30 H 0.01 -0.16 -0.48 -0.55 8.46 7.28 2yucA5 ARG 30 HA 0.01 0.27 0.80 -0.75 4.34 4.67 2yucA5 ARG 30 HB2 0.00 -0.01 -0.04 -0.04 1.90 1.82 2yucA5 ARG 30 HB3 0.00 0.07 0.06 -0.04 1.80 1.89 2yucA5 ARG 30 HG2 0.01 0.24 -0.55 -0.04 1.67 1.33 2yucA5 ARG 30 HG3 0.01 -0.11 -0.19 -0.04 1.67 1.34 2yucA5 ARG 30 HD2 0.00 0.04 -0.03 -0.04 3.22 3.20 2yucA5 ARG 30 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 2yucA5 ASP 31 H 0.01 -0.01 -0.01 -0.55 8.40 7.84 2yucA5 ASP 31 HA 0.03 0.19 0.61 -0.75 4.63 4.70 2yucA5 ASP 31 HB2 -0.00 -0.03 -0.03 -0.04 2.71 2.60 2yucA5 ASP 31 HB3 0.02 0.06 0.08 -0.04 2.70 2.81 2yucA5 LEU 32 H 0.02 0.04 -0.56 -0.55 8.37 7.33 2yucA5 LEU 32 HA 0.06 0.07 0.45 -0.75 4.35 4.17 2yucA5 LEU 32 HB2 0.02 0.09 0.13 -0.04 1.64 1.83 2yucA5 LEU 32 HB3 0.03 0.07 0.00 -0.04 1.64 1.70 2yucA5 LEU 32 HG 0.02 0.06 0.04 -0.04 1.64 1.72 2yucA5 LEU 32 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.87 2yucA5 LEU 32 HD23 0.01 0.07 0.05 -0.04 0.89 0.98 2yucA5 PRO 33 HA 0.03 0.12 0.41 -0.51 4.44 4.50 2yucA5 PRO 33 HB2 0.02 0.06 -0.05 -0.04 2.28 2.27 2yucA5 PRO 33 HB3 0.02 0.06 0.06 -0.04 2.02 2.13 2yucA5 PRO 33 HG2 0.03 0.09 0.03 -0.04 2.03 2.13 2yucA5 PRO 33 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 2yucA5 PRO 33 HD2 0.03 0.02 -0.37 -0.04 3.68 3.31 2yucA5 PRO 33 HD3 0.03 0.16 -0.00 -0.04 3.65 3.79 2yucA5 ALA 34 H 0.06 0.17 -0.50 -0.55 8.40 7.58 2yucA5 ALA 34 HA 0.08 0.13 0.56 -0.75 4.34 4.35 2yucA5 ALA 34 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 2yucA5 HIS 35 H 0.13 0.22 -0.57 -0.55 8.41 7.65 2yucA5 HIS 35 HA 0.00 0.13 0.76 -0.75 4.63 4.77 2yucA5 HIS 35 HB2 -0.00 0.02 0.01 -0.04 3.26 3.26 2yucA5 HIS 35 HB3 0.01 0.11 0.17 -0.04 3.20 3.45 2yucA5 HIS 35 HD2 -0.02 0.03 0.01 -0.04 6.97 6.94 2yucA5 HIS 35 HE1 -0.01 -0.08 -0.03 -0.04 7.75 7.59 2yucA5 LEU 36 H 0.06 0.36 -0.01 -0.55 8.37 8.23 2yucA5 LEU 36 HA -0.17 0.06 0.50 -0.75 4.35 3.99 2yucA5 LEU 36 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 2yucA5 LEU 36 HB3 -0.02 0.05 0.12 -0.04 1.64 1.76 2yucA5 LEU 36 HG 0.12 0.04 0.07 -0.04 1.64 1.83 2yucA5 LEU 36 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 2yucA5 LEU 36 HD23 0.03 -0.04 0.02 -0.04 0.89 0.86 2yucA5 GLN 37 H 0.02 0.00 -0.68 -0.55 8.47 7.27 2yucA5 GLN 37 HA -0.00 0.19 0.60 -0.75 4.36 4.39 2yucA5 GLN 37 HB2 0.02 0.12 0.08 -0.04 2.15 2.33 2yucA5 GLN 37 HB3 0.12 -0.04 0.06 -0.04 2.02 2.12 2yucA5 GLN 37 HG2 -0.10 0.00 -0.04 -0.04 2.40 2.23 2yucA5 GLN 37 HG3 -0.03 -0.06 -0.37 -0.04 2.39 1.88 2yucA5 GLN 37 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.88 2yucA5 GLN 37 HE22 -0.07 -0.01 -0.03 -0.04 7.69 7.54 2yucA5 HIS 38 H 0.24 0.22 -0.10 -0.55 8.41 8.23 2yucA5 HIS 38 HA -0.03 0.11 0.72 -0.75 4.63 4.67 2yucA5 HIS 38 HB2 0.01 -0.31 0.36 -0.04 3.26 3.28 2yucA5 HIS 38 HB3 -0.00 0.12 -0.07 -0.04 3.20 3.21 2yucA5 HIS 38 HD2 -0.01 0.04 -0.01 -0.04 6.97 6.96 2yucA5 HIS 38 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 2yucA5 ASP 39 H -0.12 0.27 -0.00 -0.55 8.40 8.00 2yucA5 ASP 39 HA -0.15 0.14 0.79 -0.75 4.63 4.67 2yucA5 ASP 39 HB2 -0.07 0.10 0.16 -0.04 2.71 2.85 2yucA5 ASP 39 HB3 0.13 -0.03 0.21 -0.04 2.70 2.96 2yucA5 CYS 40 H -0.24 -0.06 0.06 -0.55 8.50 7.72 2yucA5 CYS 40 HA -0.47 0.22 0.90 -0.75 4.58 4.47 2yucA5 CYS 40 HB2 -0.80 0.08 -0.17 -0.04 2.97 2.03 2yucA5 CYS 40 HB3 -0.24 0.00 0.06 -0.04 2.97 2.75 2yucA5 PRO 41 HA -0.02 0.13 0.39 -0.51 4.44 4.43 2yucA5 PRO 41 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 2yucA5 PRO 41 HB3 0.01 0.07 0.04 -0.04 2.02 2.10 2yucA5 PRO 41 HG2 0.04 -0.09 0.08 -0.04 2.03 2.01 2yucA5 PRO 41 HG3 0.05 0.12 -0.00 -0.04 2.03 2.16 2yucA5 PRO 41 HD2 0.09 0.07 0.17 -0.04 3.68 3.97 2yucA5 PRO 41 HD3 0.12 0.27 0.14 -0.04 3.65 4.14 2yucA5 LYS 42 H -0.00 0.15 -0.07 -0.55 8.42 7.94 2yucA5 LYS 42 HA -0.02 0.15 0.61 -0.75 4.32 4.30 2yucA5 LYS 42 HB2 0.00 0.00 -0.06 -0.04 1.87 1.77 2yucA5 LYS 42 HB3 -0.01 0.08 0.10 -0.04 1.79 1.92 2yucA5 LYS 42 HG2 0.00 -0.14 -0.05 -0.04 1.46 1.23 2yucA5 LYS 42 HG3 0.01 0.03 -0.09 -0.04 1.46 1.37 2yucA5 LYS 42 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 2yucA5 LYS 42 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 2yucA5 LYS 42 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.99 2yucA5 LYS 42 HE3 -0.00 0.06 -0.04 -0.04 2.99 2.97 2yucA5 ARG 43 H -0.05 0.26 -1.12 -0.55 8.46 7.00 2yucA5 ARG 43 HA -0.06 0.00 0.23 -0.75 4.34 3.76 2yucA5 ARG 43 HB2 -0.07 0.07 -0.04 -0.04 1.90 1.82 2yucA5 ARG 43 HB3 -0.09 -0.07 0.00 -0.04 1.80 1.60 2yucA5 ARG 43 HG2 -0.04 0.05 -0.04 -0.04 1.67 1.60 2yucA5 ARG 43 HG3 -0.05 -0.09 -0.15 -0.04 1.67 1.34 2yucA5 ARG 43 HD2 -0.04 -0.19 0.02 -0.04 3.22 2.97 2yucA5 ARG 43 HD3 0.00 0.11 0.18 -0.04 3.22 3.47 2yucA5 ARG 44 H -0.04 -0.06 -0.91 -0.55 8.46 6.90 2yucA5 ARG 44 HA -0.03 -0.04 0.21 -0.75 4.34 3.72 2yucA5 ARG 44 HB2 -0.05 0.18 0.48 -0.04 1.90 2.47 2yucA5 ARG 44 HB3 -0.03 -0.09 0.16 -0.04 1.80 1.79 2yucA5 ARG 44 HG2 -0.03 0.06 -0.61 -0.04 1.67 1.05 2yucA5 ARG 44 HG3 -0.02 -0.08 -0.04 -0.04 1.67 1.49 2yucA5 ARG 44 HD2 -0.02 -0.13 -0.03 -0.04 3.22 3.00 2yucA5 ARG 44 HD3 -0.02 0.03 0.04 -0.04 3.22 3.23 2yucA5 LEU 45 H -0.03 0.09 -0.07 -0.55 8.37 7.82 2yucA5 LEU 45 HA -0.14 0.17 0.74 -0.75 4.35 4.37 2yucA5 LEU 45 HB2 -0.11 0.01 -0.08 -0.04 1.64 1.42 2yucA5 LEU 45 HB3 -0.45 -0.04 -0.08 -0.04 1.64 1.03 2yucA5 LEU 45 HG -0.41 0.11 -0.00 -0.04 1.64 1.30 2yucA5 LEU 45 HD13 -0.14 0.05 -0.36 -0.04 0.93 0.44 2yucA5 LEU 45 HD23 -0.68 -0.01 -0.10 -0.04 0.89 0.06 2yucA5 LYS 46 H 0.12 0.26 0.03 -0.55 8.42 8.28 2yucA5 LYS 46 HA 0.16 0.17 0.75 -0.75 4.32 4.64 2yucA5 LYS 46 HB2 0.03 -0.02 -0.16 -0.04 1.87 1.68 2yucA5 LYS 46 HB3 0.05 0.07 -0.16 -0.04 1.79 1.71 2yucA5 LYS 46 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.20 2yucA5 LYS 46 HG3 -0.03 -0.09 -0.36 -0.04 1.46 0.95 2yucA5 LYS 46 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.50 2yucA5 LYS 46 HD3 -0.00 0.06 -0.15 -0.04 1.68 1.55 2yucA5 LYS 46 HE2 -0.02 0.08 -0.09 -0.04 2.99 2.92 2yucA5 LYS 46 HE3 -0.05 0.13 -0.61 -0.04 2.99 2.42 2yucA5 CYS 47 H 0.11 0.19 -0.00 -0.55 8.50 8.25 2yucA5 CYS 47 HA -0.13 0.18 0.54 -0.75 4.58 4.41 2yucA5 CYS 47 HB2 0.11 0.19 0.09 -0.04 2.97 3.32 2yucA5 CYS 47 HB3 0.16 -0.21 0.19 -0.04 2.97 3.07 2yucA5 GLU 48 H -0.32 0.22 0.14 -0.55 8.60 8.10 2yucA5 GLU 48 HA -0.09 0.16 0.49 -0.75 4.29 4.10 2yucA5 GLU 48 HB2 -0.17 0.03 0.17 -0.04 2.09 2.09 2yucA5 GLU 48 HB3 -0.17 0.03 0.10 -0.04 1.99 1.91 2yucA5 GLU 48 HG2 -0.97 -0.07 0.02 -0.04 2.34 1.27 2yucA5 GLU 48 HG3 -0.93 0.05 -0.07 -0.04 2.34 1.35 2yucA5 PHE 49 H -0.02 -0.21 -0.92 -0.55 8.34 6.63 2yucA5 PHE 49 HA 0.03 0.30 0.81 -0.75 4.62 5.00 2yucA5 PHE 49 HB2 0.07 -0.26 -0.04 -0.04 3.15 2.87 2yucA5 PHE 49 HB3 0.03 0.18 -0.17 -0.04 3.06 3.06 2yucA5 PHE 49 HD2 -0.00 0.07 0.01 -0.04 7.28 7.31 2yucA5 PHE 49 HE2 -0.02 -0.00 -0.05 -0.04 7.38 7.27 2yucA5 PHE 49 HZ -0.01 0.00 -0.04 -0.04 7.32 7.24 2yucA5 CYS 50 H 0.28 -0.10 -0.00 -0.55 8.50 8.14 2yucA5 CYS 50 HA 0.13 0.36 0.63 -0.75 4.58 4.95 2yucA5 CYS 50 HB2 0.14 0.07 0.03 -0.04 2.97 3.17 2yucA5 CYS 50 HB3 0.20 -0.12 0.04 -0.04 2.97 3.05 2yucA5 GLY 51 H 0.10 -0.11 -0.17 -0.55 8.43 7.70 2yucA5 GLY 51 HA2 0.02 0.16 0.30 -0.51 4.01 3.99 2yucA5 GLY 51 HA3 0.03 0.12 0.37 -0.51 4.01 4.02 2yucA5 CYS 52 H 0.01 -0.04 0.04 -0.55 8.50 7.96 2yucA5 CYS 52 HA -0.14 0.15 0.81 -0.75 4.58 4.64 2yucA5 CYS 52 HB2 -0.22 -0.12 0.00 -0.04 2.97 2.59 2yucA5 CYS 52 HB3 -0.40 0.08 0.01 -0.04 2.97 2.62 2yucA5 ASP 53 H -0.18 0.13 0.12 -0.55 8.40 7.93 2yucA5 ASP 53 HA -0.04 0.16 0.52 -0.75 4.63 4.51 2yucA5 ASP 53 HB2 -0.06 0.08 0.16 -0.04 2.71 2.85 2yucA5 ASP 53 HB3 -0.08 -0.04 0.13 -0.04 2.70 2.67 2yucA5 PHE 54 H 0.12 0.53 0.40 -0.55 8.34 8.83 2yucA5 PHE 54 HA -0.00 0.12 0.68 -0.75 4.62 4.66 2yucA5 PHE 54 HB2 0.14 0.04 0.00 -0.04 3.15 3.29 2yucA5 PHE 54 HB3 0.04 -0.27 0.18 -0.04 3.06 2.98 2yucA5 PHE 54 HD2 -0.18 -0.12 0.01 -0.04 7.28 6.95 2yucA5 PHE 54 HE2 -0.30 -0.11 0.02 -0.04 7.38 6.94 2yucA5 PHE 54 HZ -0.21 -0.04 -0.01 -0.04 7.32 7.03 2yucA5 SER 55 H 0.29 0.02 0.16 -0.55 8.46 8.39 2yucA5 SER 55 HA 0.08 0.35 0.82 -0.75 4.49 4.99 2yucA5 SER 55 HB2 0.12 -0.17 0.06 -0.04 3.95 3.92 2yucA5 SER 55 HB3 0.05 0.12 0.12 -0.04 3.93 4.18 2yucA5 GLY 56 H 0.14 0.15 0.26 -0.55 8.43 8.43 2yucA5 GLY 56 HA2 0.06 0.21 0.55 -0.51 4.01 4.32 2yucA5 GLY 56 HA3 0.10 0.17 0.40 -0.51 4.01 4.17 2yucA5 GLU 57 H 0.20 0.16 0.12 -0.55 8.60 8.53 2yucA5 GLU 57 HA 0.04 0.13 0.35 -0.75 4.29 4.05 2yucA5 GLU 57 HB2 0.09 0.04 0.12 -0.04 2.09 2.29 2yucA5 GLU 57 HB3 0.20 -0.01 0.08 -0.04 1.99 2.21 2yucA5 GLU 57 HG2 0.07 0.00 -0.12 -0.04 2.34 2.25 2yucA5 GLU 57 HG3 0.04 0.02 0.14 -0.04 2.34 2.50 2yucA5 ALA 58 H 0.11 -0.08 -1.02 -0.55 8.40 6.87 2yucA5 ALA 58 HA 0.02 0.23 0.75 -0.75 4.34 4.58 2yucA5 ALA 58 HB3 0.07 0.00 0.02 -0.04 1.41 1.47 2yucA5 TYR 59 H 0.18 0.37 0.03 -0.55 8.29 8.32 2yucA5 TYR 59 HA -0.13 -0.04 0.27 -0.75 4.56 3.90 2yucA5 TYR 59 HB2 0.10 -0.04 0.03 -0.04 3.06 3.11 2yucA5 TYR 59 HB3 0.03 0.10 0.08 -0.04 2.98 3.15 2yucA5 TYR 59 HD2 0.08 0.05 -0.34 -0.04 7.15 6.89 2yucA5 TYR 59 HE2 0.02 -0.01 -0.35 -0.04 6.85 6.47 2yucA5 GLU 60 H 0.13 0.18 -1.01 -0.55 8.60 7.36 2yucA5 GLU 60 HA 0.14 0.11 0.57 -0.75 4.29 4.36 2yucA5 GLU 60 HB2 0.08 -0.01 0.01 -0.04 2.09 2.13 2yucA5 GLU 60 HB3 0.06 0.10 0.00 -0.04 1.99 2.11 2yucA5 GLU 60 HG2 0.02 0.02 -0.25 -0.04 2.34 2.09 2yucA5 GLU 60 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.17 2yucA5 SER 61 H 0.02 0.28 -0.06 -0.55 8.46 8.15 2yucA5 SER 61 HA -0.01 0.12 0.55 -0.75 4.49 4.40 2yucA5 SER 61 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.98 2yucA5 SER 61 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2yucA5 HIS 62 H -0.03 0.46 -0.42 -0.55 8.41 7.88 2yucA5 HIS 62 HA -0.18 0.12 0.59 -0.75 4.63 4.40 2yucA5 HIS 62 HB2 -0.53 -0.02 -0.16 -0.04 3.26 2.51 2yucA5 HIS 62 HB3 -0.53 0.05 -0.14 -0.04 3.20 2.53 2yucA5 HIS 62 HD2 -0.46 0.04 -0.04 -0.04 6.97 6.47 2yucA5 HIS 62 HE1 0.10 -0.13 0.02 -0.04 7.75 7.70 2yucA5 GLU 63 H -0.06 0.28 -0.47 -0.55 8.60 7.81 2yucA5 GLU 63 HA -0.01 0.01 0.47 -0.75 4.29 4.01 2yucA5 GLU 63 HB2 0.01 -0.04 0.22 -0.04 2.09 2.25 2yucA5 GLU 63 HB3 -0.11 0.03 0.14 -0.04 1.99 2.00 2yucA5 GLU 63 HG2 0.02 0.08 0.27 -0.04 2.34 2.67 2yucA5 GLU 63 HG3 0.00 0.05 0.02 -0.04 2.34 2.38 2yucA5 GLY 64 H -0.13 0.31 -0.77 -0.55 8.43 7.30 2yucA5 GLY 64 HA2 -0.02 0.10 0.50 -0.51 4.01 4.08 2yucA5 GLY 64 HA3 -0.04 0.08 0.18 -0.51 4.01 3.71 2yucA5 MET 65 H -0.18 0.14 -0.04 -0.55 8.47 7.85 2yucA5 MET 65 HA -0.12 0.24 0.89 -0.75 4.52 4.78 2yucA5 MET 65 HB2 -0.13 0.03 0.12 -0.04 2.15 2.13 2yucA5 MET 65 HB3 -0.09 0.00 0.16 -0.04 2.03 2.06 2yucA5 MET 65 HG2 -0.07 0.07 -0.14 -0.04 2.63 2.45 2yucA5 MET 65 HG3 -0.07 -0.01 -0.16 -0.04 2.56 2.28 2yucA5 MET 65 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.01 2yucA5 CYS 66 H -0.22 0.07 -0.23 -0.55 8.50 7.57 2yucA5 CYS 66 HA -0.69 0.08 0.41 -0.75 4.58 3.63 2yucA5 CYS 66 HB2 -0.00 0.09 0.08 -0.04 2.97 3.09 2yucA5 CYS 66 HB3 -0.11 0.00 -0.02 -0.04 2.97 2.80 2yucA5 PRO 67 HA -0.02 0.14 0.46 -0.51 4.44 4.51 2yucA5 PRO 67 HB2 0.06 0.05 -0.01 -0.04 2.28 2.34 2yucA5 PRO 67 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 2yucA5 PRO 67 HG2 0.18 0.01 0.08 -0.04 2.03 2.26 2yucA5 PRO 67 HG3 0.23 0.06 0.08 -0.04 2.03 2.36 2yucA5 PRO 67 HD2 0.19 -0.00 0.20 -0.04 3.68 4.03 2yucA5 PRO 67 HD3 0.01 0.21 0.21 -0.04 3.65 4.03 2yucA5 GLN 68 H 0.09 0.06 -0.25 -0.55 8.47 7.82 2yucA5 GLN 68 HA 0.01 0.20 0.84 -0.75 4.36 4.66 2yucA5 GLN 68 HB2 0.10 -0.12 0.05 -0.04 2.15 2.14 2yucA5 GLN 68 HB3 0.07 0.32 0.13 -0.04 2.02 2.50 2yucA5 GLN 68 HG2 0.04 -0.01 -0.24 -0.04 2.40 2.14 2yucA5 GLN 68 HG3 0.05 0.02 -0.02 -0.04 2.39 2.40 2yucA5 GLN 68 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.92 2yucA5 GLN 68 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 2yucA5 GLU 69 H -0.08 0.31 -0.35 -0.55 8.60 7.93 2yucA5 GLU 69 HA -0.40 -0.06 0.20 -0.75 4.29 3.28 2yucA5 GLU 69 HB2 -0.31 0.07 0.01 -0.04 2.09 1.83 2yucA5 GLU 69 HB3 -0.19 -0.02 -0.01 -0.04 1.99 1.73 2yucA5 GLU 69 HG2 -0.43 0.01 -0.23 -0.04 2.34 1.66 2yucA5 GLU 69 HG3 -0.83 -0.02 -0.01 -0.04 2.34 1.44 2yucA5 SER 70 H -0.04 -0.03 -0.61 -0.55 8.46 7.22 2yucA5 SER 70 HA 0.00 0.07 0.65 -0.75 4.49 4.45 2yucA5 SER 70 HB2 -0.03 -0.02 -0.02 -0.04 3.95 3.84 2yucA5 SER 70 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.85 2yucA5 SER 71 H 0.06 -0.01 0.17 -0.55 8.46 8.13 2yucA5 SER 71 HA 0.08 0.40 0.64 -0.75 4.49 4.86 2yucA5 SER 71 HB2 0.08 0.07 0.08 -0.04 3.95 4.14 2yucA5 SER 71 HB3 0.06 -0.16 0.18 -0.04 3.93 3.98 2yucA5 GLY 72 H 0.03 -0.08 0.02 -0.55 8.43 7.86 2yucA5 GLY 72 HA2 0.02 -0.03 0.32 -0.51 4.01 3.81 2yucA5 GLY 72 HA3 0.02 0.24 0.61 -0.51 4.01 4.38 2yucA5 PRO 73 HA 0.01 -0.03 0.49 -0.51 4.44 4.40 2yucA5 PRO 73 HB2 0.01 0.07 0.03 -0.04 2.28 2.34 2yucA5 PRO 73 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 2yucA5 PRO 73 HG2 0.01 0.07 0.14 -0.04 2.03 2.21 2yucA5 PRO 73 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 2yucA5 PRO 73 HD2 0.01 0.14 0.20 -0.04 3.68 4.00 2yucA5 PRO 73 HD3 0.01 0.07 0.17 -0.04 3.65 3.86 2yucA5 SER 74 H 0.01 0.06 0.22 -0.55 8.46 8.21 2yucA5 SER 74 HA 0.01 0.23 0.79 -0.75 4.49 4.76 2yucA5 SER 74 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 2yucA5 SER 74 HB3 0.01 -0.05 0.12 -0.04 3.93 3.97 2yucA5 SER 75 H 0.01 -0.02 0.08 -0.55 8.46 7.99 2yucA5 SER 75 HA 0.01 0.09 0.65 -0.75 4.49 4.49 2yucA5 SER 75 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2yucA5 SER 75 HB3 0.01 -0.02 0.14 -0.04 3.93 4.02 2yucA5 GLY 76 H 0.00 0.12 0.09 -0.55 8.43 8.10 2yucA5 GLY 76 HA2 0.00 0.20 0.56 -0.51 4.01 4.27 2yucA5 GLY 76 HA3 0.00 0.09 0.10 -0.51 4.01 3.70