============================================================================= 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 -19.959 2.566 -13.994 -99.200 -91.000 PHE 14 1.000 -20.760 -1.077 2.919 -99.200 -91.000 HIS 35 0.900 -6.623 -0.341 7.287 -99.200 -91.000 HIS 38 0.900 -0.252 -7.099 9.296 -99.200 -91.000 PHE 49 1.000 19.000 1.324 7.102 -99.200 -91.000 PHE 54 1.000 9.596 -1.805 2.560 -99.200 -91.000 TYR 59 0.840 10.239 -0.112 9.410 -99.200 -91.000 HIS 62 0.900 13.217 -3.351 3.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yucA19 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.61 2yucA19 GLY 1 HA3 0.01 -0.03 0.14 -0.51 4.01 3.62 2yucA19 SER 2 H 0.02 0.35 0.04 -0.55 8.46 8.32 2yucA19 SER 2 HA 0.02 0.06 0.76 -0.75 4.49 4.58 2yucA19 SER 2 HB2 0.05 0.03 -0.06 -0.04 3.95 3.93 2yucA19 SER 2 HB3 0.04 0.03 -0.15 -0.04 3.93 3.80 2yucA19 SER 3 H 0.02 0.11 0.07 -0.55 8.46 8.12 2yucA19 SER 3 HA 0.01 -0.04 0.35 -0.75 4.49 4.06 2yucA19 SER 3 HB2 0.01 -0.00 0.13 -0.04 3.95 4.05 2yucA19 SER 3 HB3 0.02 0.01 0.17 -0.04 3.93 4.09 2yucA19 GLY 4 H 0.01 0.03 0.19 -0.55 8.43 8.12 2yucA19 GLY 4 HA2 0.01 -0.12 0.39 -0.51 4.01 3.78 2yucA19 GLY 4 HA3 0.04 0.23 0.81 -0.51 4.01 4.58 2yucA19 SER 5 H -0.01 0.05 0.14 -0.55 8.46 8.09 2yucA19 SER 5 HA -0.02 -0.02 0.46 -0.75 4.49 4.16 2yucA19 SER 5 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.97 2yucA19 SER 5 HB3 -0.01 -0.06 0.15 -0.04 3.93 3.96 2yucA19 SER 6 H -0.04 0.02 0.20 -0.55 8.46 8.09 2yucA19 SER 6 HA -0.10 0.01 0.38 -0.75 4.49 4.03 2yucA19 SER 6 HB2 -0.05 -0.04 0.13 -0.04 3.95 3.96 2yucA19 SER 6 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.88 2yucA19 GLY 7 H -0.32 0.03 0.14 -0.55 8.43 7.73 2yucA19 GLY 7 HA2 -0.30 -0.07 0.38 -0.51 4.01 3.52 2yucA19 GLY 7 HA3 -0.16 0.15 0.75 -0.51 4.01 4.24 2yucA19 HIS 8 H -0.09 0.16 0.16 -0.55 8.41 8.10 2yucA19 HIS 8 HA 0.00 0.17 0.89 -0.75 4.63 4.94 2yucA19 HIS 8 HB2 0.00 0.04 0.02 -0.04 3.26 3.28 2yucA19 HIS 8 HB3 0.00 0.01 0.08 -0.04 3.20 3.25 2yucA19 HIS 8 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 2yucA19 HIS 8 HE1 0.00 0.04 -0.12 -0.04 7.75 7.63 2yucA19 LEU 9 H 0.08 0.10 0.13 -0.55 8.37 8.13 2yucA19 LEU 9 HA 0.03 0.02 0.40 -0.75 4.35 4.05 2yucA19 LEU 9 HB2 0.02 -0.04 0.16 -0.04 1.64 1.74 2yucA19 LEU 9 HB3 0.03 -0.02 0.15 -0.04 1.64 1.76 2yucA19 LEU 9 HG 0.03 0.34 -0.20 -0.04 1.64 1.77 2yucA19 LEU 9 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 2yucA19 LEU 9 HD23 0.05 -0.03 0.01 -0.04 0.89 0.88 2yucA19 ASN 10 H 0.02 0.03 0.17 -0.55 8.53 8.20 2yucA19 ASN 10 HA 0.01 0.19 0.69 -0.75 4.76 4.90 2yucA19 ASN 10 HB2 -0.01 0.02 0.16 -0.04 2.88 3.01 2yucA19 ASN 10 HB3 0.00 0.03 0.12 -0.04 2.79 2.90 2yucA19 ASN 10 HD21 -0.00 0.02 0.04 -0.04 7.03 7.05 2yucA19 ASN 10 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 2yucA19 THR 11 H -0.02 0.22 0.22 -0.55 8.28 8.15 2yucA19 THR 11 HA -0.02 0.12 0.62 -0.75 4.39 4.36 2yucA19 THR 11 HB 0.00 0.11 -0.14 -0.04 4.32 4.25 2yucA19 THR 11 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.02 2yucA19 CYS 12 H -0.18 0.24 0.18 -0.55 8.50 8.20 2yucA19 CYS 12 HA -0.16 0.15 0.79 -0.75 4.58 4.60 2yucA19 CYS 12 HB2 -0.12 -0.07 0.17 -0.04 2.97 2.91 2yucA19 CYS 12 HB3 -0.09 -0.01 -0.17 -0.04 2.97 2.66 2yucA19 SER 13 H -0.22 0.07 0.15 -0.55 8.46 7.92 2yucA19 SER 13 HA -0.63 0.15 0.55 -0.75 4.49 3.80 2yucA19 SER 13 HB2 -0.11 -0.01 0.07 -0.04 3.95 3.85 2yucA19 SER 13 HB3 -0.09 -0.01 0.14 -0.04 3.93 3.93 2yucA19 PHE 14 H 0.08 0.26 0.20 -0.55 8.34 8.33 2yucA19 PHE 14 HA -0.01 0.04 0.40 -0.75 4.62 4.30 2yucA19 PHE 14 HB2 -0.01 0.03 -0.04 -0.04 3.15 3.09 2yucA19 PHE 14 HB3 -0.01 0.12 0.12 -0.04 3.06 3.25 2yucA19 PHE 14 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 2yucA19 PHE 14 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 2yucA19 PHE 14 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.21 2yucA19 ASN 15 H 0.14 0.15 0.12 -0.55 8.53 8.40 2yucA19 ASN 15 HA 0.07 0.07 0.61 -0.75 4.76 4.76 2yucA19 ASN 15 HB2 0.04 0.01 0.13 -0.04 2.88 3.02 2yucA19 ASN 15 HB3 0.03 0.01 0.21 -0.04 2.79 3.00 2yucA19 ASN 15 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2yucA19 ASN 15 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 2yucA19 VAL 16 H 0.04 0.30 0.25 -0.55 8.24 8.28 2yucA19 VAL 16 HA -0.05 -0.09 0.35 -0.75 4.13 3.59 2yucA19 VAL 16 HB -0.14 -0.05 -0.31 -0.04 2.12 1.57 2yucA19 VAL 16 HG13 -0.20 -0.00 -0.01 -0.04 0.97 0.72 2yucA19 VAL 16 HG23 -0.26 -0.04 -0.56 -0.04 0.95 0.05 2yucA19 ILE 17 H -0.05 0.03 0.01 -0.55 8.25 7.69 2yucA19 ILE 17 HA -0.01 0.28 0.94 -0.75 4.18 4.64 2yucA19 ILE 17 HB -0.01 0.16 0.04 -0.04 1.89 2.05 2yucA19 ILE 17 HG12 -0.03 -0.28 -0.13 -0.04 1.49 1.02 2yucA19 ILE 17 HG13 -0.02 0.07 -0.22 -0.04 1.21 1.00 2yucA19 ILE 17 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 2yucA19 ILE 17 HD13 -0.01 0.02 -0.12 -0.04 0.88 0.74 2yucA19 PRO 18 HA -0.03 0.03 0.40 -0.51 4.44 4.34 2yucA19 PRO 18 HB2 -0.00 0.13 -0.07 -0.04 2.28 2.30 2yucA19 PRO 18 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 2yucA19 PRO 18 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 2yucA19 PRO 18 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 2yucA19 PRO 18 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 2yucA19 PRO 18 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 2yucA19 CYS 19 H -0.03 0.24 0.24 -0.55 8.50 8.41 2yucA19 CYS 19 HA 0.02 0.09 0.54 -0.75 4.58 4.47 2yucA19 CYS 19 HB2 -0.01 0.31 0.30 -0.04 2.97 3.53 2yucA19 CYS 19 HB3 0.05 -0.14 0.22 -0.04 2.97 3.07 2yucA19 PRO 20 HA 0.01 0.14 0.44 -0.51 4.44 4.52 2yucA19 PRO 20 HB2 0.01 0.07 -0.01 -0.04 2.28 2.31 2yucA19 PRO 20 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 2yucA19 PRO 20 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 2yucA19 PRO 20 HG3 0.02 0.04 0.07 -0.04 2.03 2.13 2yucA19 PRO 20 HD2 0.06 0.05 0.26 -0.04 3.68 4.01 2yucA19 PRO 20 HD3 0.02 0.22 0.25 -0.04 3.65 4.10 2yucA19 ASN 21 H 0.04 0.07 -0.19 -0.55 8.53 7.91 2yucA19 ASN 21 HA 0.01 0.14 0.33 -0.75 4.76 4.48 2yucA19 ASN 21 HB2 0.04 -0.13 -0.09 -0.04 2.88 2.66 2yucA19 ASN 21 HB3 0.01 0.16 -0.14 -0.04 2.79 2.78 2yucA19 ASN 21 HD21 -0.03 -0.12 -0.20 -0.04 7.03 6.63 2yucA19 ASN 21 HD22 -0.02 0.10 0.04 -0.04 7.74 7.82 2yucA19 ARG 22 H 0.02 0.11 -0.98 -0.55 8.46 7.06 2yucA19 ARG 22 HA 0.01 0.05 0.21 -0.75 4.34 3.85 2yucA19 ARG 22 HB2 0.01 0.16 0.44 -0.04 1.90 2.47 2yucA19 ARG 22 HB3 0.01 -0.08 0.14 -0.04 1.80 1.82 2yucA19 ARG 22 HG2 0.00 -0.07 -0.07 -0.04 1.67 1.49 2yucA19 ARG 22 HG3 0.01 0.11 -0.66 -0.04 1.67 1.08 2yucA19 ARG 22 HD2 0.00 0.26 -0.04 -0.04 3.22 3.40 2yucA19 ARG 22 HD3 0.00 -0.09 -0.00 -0.04 3.22 3.08 2yucA19 CYS 23 H 0.03 0.12 -0.01 -0.55 8.50 8.09 2yucA19 CYS 23 HA 0.02 0.30 0.89 -0.75 4.58 5.03 2yucA19 CYS 23 HB2 0.05 0.03 0.00 -0.04 2.97 3.01 2yucA19 CYS 23 HB3 0.05 -0.01 -0.24 -0.04 2.97 2.72 2yucA19 PRO 24 HA -0.00 0.06 0.37 -0.51 4.44 4.37 2yucA19 PRO 24 HB2 0.00 0.03 0.23 -0.04 2.28 2.50 2yucA19 PRO 24 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2yucA19 PRO 24 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 2yucA19 PRO 24 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 2yucA19 PRO 24 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 2yucA19 PRO 24 HD3 0.01 0.21 0.14 -0.04 3.65 3.96 2yucA19 MET 25 H -0.02 0.68 0.19 -0.55 8.47 8.78 2yucA19 MET 25 HA -0.06 0.10 0.63 -0.75 4.52 4.44 2yucA19 MET 25 HB2 0.02 -0.10 -0.19 -0.04 2.15 1.85 2yucA19 MET 25 HB3 -0.18 -0.00 -0.09 -0.04 2.03 1.72 2yucA19 MET 25 HG2 -0.03 0.08 0.16 -0.04 2.63 2.80 2yucA19 MET 25 HG3 0.02 -0.01 -0.19 -0.04 2.56 2.34 2yucA19 MET 25 HE3 -0.08 -0.01 -0.05 -0.04 2.10 1.92 2yucA19 LYS 26 H -0.11 0.22 0.07 -0.55 8.42 8.05 2yucA19 LYS 26 HA -0.13 0.18 0.93 -0.75 4.32 4.55 2yucA19 LYS 26 HB2 -0.12 0.02 0.02 -0.04 1.87 1.75 2yucA19 LYS 26 HB3 -0.13 -0.02 -0.27 -0.04 1.79 1.33 2yucA19 LYS 26 HG2 -0.05 -0.06 -0.95 -0.04 1.46 0.37 2yucA19 LYS 26 HG3 -0.05 -0.09 -0.27 -0.04 1.46 1.02 2yucA19 LYS 26 HD2 0.00 0.00 -0.13 -0.04 1.69 1.52 2yucA19 LYS 26 HD3 -0.01 0.04 -0.20 -0.04 1.68 1.47 2yucA19 LYS 26 HE2 0.00 -0.05 -0.12 -0.04 2.99 2.78 2yucA19 LYS 26 HE3 0.03 0.01 -0.08 -0.04 2.99 2.91 2yucA19 LEU 27 H -0.17 0.21 0.16 -0.55 8.37 8.03 2yucA19 LEU 27 HA -0.16 0.26 0.92 -0.75 4.35 4.61 2yucA19 LEU 27 HB2 -0.11 -0.16 0.05 -0.04 1.64 1.38 2yucA19 LEU 27 HB3 -0.12 0.02 -0.00 -0.04 1.64 1.50 2yucA19 LEU 27 HG -0.45 0.04 -0.08 -0.04 1.64 1.11 2yucA19 LEU 27 HD13 -0.46 0.08 -0.50 -0.04 0.93 0.01 2yucA19 LEU 27 HD23 -0.33 0.02 0.05 -0.04 0.89 0.59 2yucA19 SER 28 H -0.08 0.26 0.23 -0.55 8.46 8.32 2yucA19 SER 28 HA -0.05 -0.01 0.39 -0.75 4.49 4.06 2yucA19 SER 28 HB2 -0.05 0.29 0.41 -0.04 3.95 4.56 2yucA19 SER 28 HB3 -0.05 0.03 -0.37 -0.04 3.93 3.50 2yucA19 ARG 29 H -0.02 0.26 0.13 -0.55 8.46 8.28 2yucA19 ARG 29 HA -0.00 0.17 0.56 -0.75 4.34 4.31 2yucA19 ARG 29 HB2 -0.00 0.01 0.11 -0.04 1.90 1.97 2yucA19 ARG 29 HB3 -0.00 0.07 0.20 -0.04 1.80 2.03 2yucA19 ARG 29 HG2 -0.00 0.07 0.04 -0.04 1.67 1.73 2yucA19 ARG 29 HG3 -0.01 -0.10 -0.01 -0.04 1.67 1.51 2yucA19 ARG 29 HD2 0.00 0.04 -0.00 -0.04 3.22 3.21 2yucA19 ARG 29 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2yucA19 ARG 30 H -0.01 -0.13 -0.77 -0.55 8.46 7.00 2yucA19 ARG 30 HA 0.00 0.30 0.95 -0.75 4.34 4.85 2yucA19 ARG 30 HB2 -0.00 -0.02 0.01 -0.04 1.90 1.85 2yucA19 ARG 30 HB3 0.00 0.07 0.02 -0.04 1.80 1.85 2yucA19 ARG 30 HG2 -0.00 0.13 -0.22 -0.04 1.67 1.53 2yucA19 ARG 30 HG3 -0.01 -0.13 -0.14 -0.04 1.67 1.35 2yucA19 ARG 30 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 2yucA19 ARG 30 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 2yucA19 ASP 31 H -0.01 0.03 -0.03 -0.55 8.40 7.84 2yucA19 ASP 31 HA 0.02 0.18 0.61 -0.75 4.63 4.69 2yucA19 ASP 31 HB2 -0.02 -0.01 -0.02 -0.04 2.71 2.62 2yucA19 ASP 31 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 2yucA19 LEU 32 H 0.01 0.08 -0.49 -0.55 8.37 7.42 2yucA19 LEU 32 HA 0.05 0.02 0.43 -0.75 4.35 4.10 2yucA19 LEU 32 HB2 0.01 0.19 0.21 -0.04 1.64 2.00 2yucA19 LEU 32 HB3 0.02 0.07 -0.01 -0.04 1.64 1.68 2yucA19 LEU 32 HG 0.03 -0.01 -0.01 -0.04 1.64 1.60 2yucA19 LEU 32 HD13 0.01 -0.00 0.05 -0.04 0.93 0.94 2yucA19 LEU 32 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 2yucA19 PRO 33 HA 0.03 0.13 0.40 -0.51 4.44 4.49 2yucA19 PRO 33 HB2 0.02 0.06 -0.06 -0.04 2.28 2.25 2yucA19 PRO 33 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 2yucA19 PRO 33 HG2 0.03 0.07 0.03 -0.04 2.03 2.11 2yucA19 PRO 33 HG3 0.02 0.09 0.03 -0.04 2.03 2.12 2yucA19 PRO 33 HD2 0.02 0.01 -0.47 -0.04 3.68 3.20 2yucA19 PRO 33 HD3 0.02 0.15 -0.04 -0.04 3.65 3.74 2yucA19 ALA 34 H 0.05 0.17 -0.41 -0.55 8.40 7.67 2yucA19 ALA 34 HA 0.08 0.12 0.55 -0.75 4.34 4.34 2yucA19 ALA 34 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 2yucA19 HIS 35 H 0.13 0.36 -0.35 -0.55 8.41 8.01 2yucA19 HIS 35 HA -0.02 0.08 0.60 -0.75 4.63 4.53 2yucA19 HIS 35 HB2 -0.02 -0.02 0.04 -0.04 3.26 3.22 2yucA19 HIS 35 HB3 -0.01 0.09 0.17 -0.04 3.20 3.41 2yucA19 HIS 35 HD2 -0.04 0.01 0.01 -0.04 6.97 6.90 2yucA19 HIS 35 HE1 -0.02 -0.07 -0.02 -0.04 7.75 7.60 2yucA19 LEU 36 H 0.05 0.35 -0.18 -0.55 8.37 8.04 2yucA19 LEU 36 HA -0.16 0.07 0.56 -0.75 4.35 4.06 2yucA19 LEU 36 HB2 0.01 0.07 0.05 -0.04 1.64 1.72 2yucA19 LEU 36 HB3 -0.01 0.03 0.13 -0.04 1.64 1.75 2yucA19 LEU 36 HG 0.12 0.06 0.10 -0.04 1.64 1.88 2yucA19 LEU 36 HD13 0.04 -0.05 -0.07 -0.04 0.93 0.81 2yucA19 LEU 36 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 2yucA19 GLN 37 H 0.03 0.04 -0.69 -0.55 8.47 7.30 2yucA19 GLN 37 HA 0.01 0.19 0.62 -0.75 4.36 4.43 2yucA19 GLN 37 HB2 0.07 0.21 0.16 -0.04 2.15 2.55 2yucA19 GLN 37 HB3 0.20 -0.04 0.07 -0.04 2.02 2.20 2yucA19 GLN 37 HG2 -0.01 0.04 0.06 -0.04 2.40 2.45 2yucA19 GLN 37 HG3 -0.01 0.01 0.01 -0.04 2.39 2.36 2yucA19 GLN 37 HE21 -0.17 0.04 -0.02 -0.04 6.97 6.78 2yucA19 GLN 37 HE22 -0.35 -0.06 -0.07 -0.04 7.69 7.17 2yucA19 HIS 38 H 0.18 0.26 -0.03 -0.55 8.41 8.28 2yucA19 HIS 38 HA -0.03 0.05 0.66 -0.75 4.63 4.55 2yucA19 HIS 38 HB2 0.01 -0.09 0.34 -0.04 3.26 3.48 2yucA19 HIS 38 HB3 -0.00 0.02 0.02 -0.04 3.20 3.19 2yucA19 HIS 38 HD2 -0.01 0.05 0.03 -0.04 6.97 7.01 2yucA19 HIS 38 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 2yucA19 ASP 39 H -0.15 0.22 0.05 -0.55 8.40 7.97 2yucA19 ASP 39 HA -0.16 0.17 0.84 -0.75 4.63 4.73 2yucA19 ASP 39 HB2 -0.14 0.05 0.11 -0.04 2.71 2.69 2yucA19 ASP 39 HB3 0.08 -0.03 0.18 -0.04 2.70 2.89 2yucA19 CYS 40 H -0.25 -0.08 0.07 -0.55 8.50 7.70 2yucA19 CYS 40 HA -0.49 0.21 0.90 -0.75 4.58 4.45 2yucA19 CYS 40 HB2 -0.69 0.11 -0.10 -0.04 2.97 2.25 2yucA19 CYS 40 HB3 -0.21 -0.01 0.08 -0.04 2.97 2.78 2yucA19 PRO 41 HA -0.01 0.13 0.39 -0.51 4.44 4.44 2yucA19 PRO 41 HB2 0.01 0.07 -0.05 -0.04 2.28 2.26 2yucA19 PRO 41 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2yucA19 PRO 41 HG2 0.04 -0.04 0.05 -0.04 2.03 2.03 2yucA19 PRO 41 HG3 0.05 0.11 0.00 -0.04 2.03 2.15 2yucA19 PRO 41 HD2 0.09 0.06 0.17 -0.04 3.68 3.95 2yucA19 PRO 41 HD3 0.10 0.28 0.15 -0.04 3.65 4.13 2yucA19 LYS 42 H 0.00 0.13 -0.15 -0.55 8.42 7.85 2yucA19 LYS 42 HA -0.01 0.17 0.69 -0.75 4.32 4.42 2yucA19 LYS 42 HB2 0.01 0.01 -0.15 -0.04 1.87 1.70 2yucA19 LYS 42 HB3 -0.00 0.08 0.10 -0.04 1.79 1.93 2yucA19 LYS 42 HG2 0.01 -0.17 -0.12 -0.04 1.46 1.14 2yucA19 LYS 42 HG3 0.01 0.08 -0.07 -0.04 1.46 1.44 2yucA19 LYS 42 HD2 0.00 0.10 0.03 -0.04 1.69 1.78 2yucA19 LYS 42 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2yucA19 LYS 42 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 2yucA19 LYS 42 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2yucA19 ARG 43 H -0.03 0.29 -0.90 -0.55 8.46 7.27 2yucA19 ARG 43 HA -0.04 0.02 0.26 -0.75 4.34 3.83 2yucA19 ARG 43 HB2 -0.04 0.06 -0.03 -0.04 1.90 1.86 2yucA19 ARG 43 HB3 -0.07 -0.07 0.02 -0.04 1.80 1.64 2yucA19 ARG 43 HG2 -0.02 0.05 -0.02 -0.04 1.67 1.64 2yucA19 ARG 43 HG3 -0.00 -0.14 -0.11 -0.04 1.67 1.38 2yucA19 ARG 43 HD2 -0.02 -0.19 -0.00 -0.04 3.22 2.97 2yucA19 ARG 43 HD3 0.02 0.10 0.16 -0.04 3.22 3.46 2yucA19 ARG 44 H -0.01 -0.00 -0.69 -0.55 8.46 7.20 2yucA19 ARG 44 HA -0.01 -0.04 0.20 -0.75 4.34 3.74 2yucA19 ARG 44 HB2 -0.02 0.21 -0.35 -0.04 1.90 1.71 2yucA19 ARG 44 HB3 -0.01 -0.06 0.29 -0.04 1.80 1.97 2yucA19 ARG 44 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 2yucA19 ARG 44 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.56 2yucA19 ARG 44 HD2 -0.01 -0.06 0.02 -0.04 3.22 3.14 2yucA19 ARG 44 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2yucA19 LEU 45 H 0.00 0.09 -0.16 -0.55 8.37 7.76 2yucA19 LEU 45 HA -0.02 0.15 0.70 -0.75 4.35 4.43 2yucA19 LEU 45 HB2 -0.03 -0.03 -0.17 -0.04 1.64 1.36 2yucA19 LEU 45 HB3 -0.10 -0.02 -0.12 -0.04 1.64 1.36 2yucA19 LEU 45 HG -0.07 0.24 -0.29 -0.04 1.64 1.48 2yucA19 LEU 45 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.68 2yucA19 LEU 45 HD23 -0.23 -0.02 0.01 -0.04 0.89 0.61 2yucA19 LYS 46 H 0.09 0.26 0.02 -0.55 8.42 8.23 2yucA19 LYS 46 HA 0.20 0.16 0.84 -0.75 4.32 4.76 2yucA19 LYS 46 HB2 -0.02 -0.08 -0.67 -0.04 1.87 1.06 2yucA19 LYS 46 HB3 0.01 -0.04 -0.24 -0.04 1.79 1.47 2yucA19 LYS 46 HG2 0.07 -0.01 -0.14 -0.04 1.46 1.34 2yucA19 LYS 46 HG3 0.05 0.12 -0.32 -0.04 1.46 1.27 2yucA19 LYS 46 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.49 2yucA19 LYS 46 HD3 0.01 0.04 -0.12 -0.04 1.68 1.57 2yucA19 LYS 46 HE2 -0.02 0.07 -0.13 -0.04 2.99 2.87 2yucA19 LYS 46 HE3 -0.02 -0.09 -0.61 -0.04 2.99 2.23 2yucA19 CYS 47 H 0.28 0.36 0.04 -0.55 8.50 8.63 2yucA19 CYS 47 HA 0.09 0.14 0.37 -0.75 4.58 4.43 2yucA19 CYS 47 HB2 0.18 0.18 0.13 -0.04 2.97 3.42 2yucA19 CYS 47 HB3 0.23 -0.17 0.12 -0.04 2.97 3.10 2yucA19 GLU 48 H 0.18 0.21 0.14 -0.55 8.60 8.58 2yucA19 GLU 48 HA 0.01 0.21 0.69 -0.75 4.29 4.44 2yucA19 GLU 48 HB2 -0.16 0.03 0.20 -0.04 2.09 2.12 2yucA19 GLU 48 HB3 0.05 0.05 0.09 -0.04 1.99 2.14 2yucA19 GLU 48 HG2 0.15 -0.03 0.07 -0.04 2.34 2.49 2yucA19 GLU 48 HG3 -0.58 0.03 -0.12 -0.04 2.34 1.63 2yucA19 PHE 49 H 0.22 -0.16 -0.54 -0.55 8.34 7.31 2yucA19 PHE 49 HA 0.04 0.29 0.90 -0.75 4.62 5.10 2yucA19 PHE 49 HB2 0.08 -0.16 0.02 -0.04 3.15 3.05 2yucA19 PHE 49 HB3 0.04 0.18 -0.06 -0.04 3.06 3.19 2yucA19 PHE 49 HD2 0.02 -0.06 -0.07 -0.04 7.28 7.13 2yucA19 PHE 49 HE2 0.01 0.01 -0.02 -0.04 7.38 7.33 2yucA19 PHE 49 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 2yucA19 CYS 50 H 0.29 -0.02 0.05 -0.55 8.50 8.27 2yucA19 CYS 50 HA 0.11 0.27 0.73 -0.75 4.58 4.94 2yucA19 CYS 50 HB2 0.11 0.09 0.11 -0.04 2.97 3.23 2yucA19 CYS 50 HB3 0.18 -0.28 0.08 -0.04 2.97 2.92 2yucA19 GLY 51 H 0.10 -0.06 -0.43 -0.55 8.43 7.50 2yucA19 GLY 51 HA2 0.03 0.21 0.23 -0.51 4.01 3.97 2yucA19 GLY 51 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 2yucA19 CYS 52 H -0.03 -0.00 -0.16 -0.55 8.50 7.76 2yucA19 CYS 52 HA -0.15 0.16 0.89 -0.75 4.58 4.72 2yucA19 CYS 52 HB2 -0.35 -0.13 0.02 -0.04 2.97 2.47 2yucA19 CYS 52 HB3 -0.38 0.07 0.02 -0.04 2.97 2.63 2yucA19 ASP 53 H -0.16 0.15 0.08 -0.55 8.40 7.92 2yucA19 ASP 53 HA -0.07 -0.03 0.31 -0.75 4.63 4.09 2yucA19 ASP 53 HB2 -0.07 0.11 0.05 -0.04 2.71 2.77 2yucA19 ASP 53 HB3 -0.07 -0.00 0.11 -0.04 2.70 2.69 2yucA19 PHE 54 H 0.08 0.51 0.40 -0.55 8.34 8.78 2yucA19 PHE 54 HA -0.00 0.12 0.74 -0.75 4.62 4.72 2yucA19 PHE 54 HB2 0.10 -0.02 0.06 -0.04 3.15 3.25 2yucA19 PHE 54 HB3 0.07 -0.16 0.16 -0.04 3.06 3.09 2yucA19 PHE 54 HD2 -0.14 -0.19 0.09 -0.04 7.28 7.01 2yucA19 PHE 54 HE2 -0.38 -0.10 0.04 -0.04 7.38 6.90 2yucA19 PHE 54 HZ -0.19 -0.03 0.03 -0.04 7.32 7.09 2yucA19 SER 55 H 0.29 0.02 0.15 -0.55 8.46 8.38 2yucA19 SER 55 HA 0.10 0.34 0.89 -0.75 4.49 5.06 2yucA19 SER 55 HB2 0.13 -0.26 0.11 -0.04 3.95 3.89 2yucA19 SER 55 HB3 0.10 0.09 0.20 -0.04 3.93 4.28 2yucA19 GLY 56 H 0.15 0.10 0.35 -0.55 8.43 8.48 2yucA19 GLY 56 HA2 0.03 0.19 0.60 -0.51 4.01 4.31 2yucA19 GLY 56 HA3 0.05 0.31 0.44 -0.51 4.01 4.30 2yucA19 GLU 57 H 0.08 0.14 0.12 -0.55 8.60 8.39 2yucA19 GLU 57 HA -0.03 0.15 0.46 -0.75 4.29 4.13 2yucA19 GLU 57 HB2 -0.06 0.06 0.11 -0.04 2.09 2.15 2yucA19 GLU 57 HB3 -0.23 0.01 0.12 -0.04 1.99 1.85 2yucA19 GLU 57 HG2 0.19 -0.08 0.01 -0.04 2.34 2.42 2yucA19 GLU 57 HG3 0.06 0.03 -0.39 -0.04 2.34 1.99 2yucA19 ALA 58 H 0.09 -0.02 -0.46 -0.55 8.40 7.46 2yucA19 ALA 58 HA 0.00 0.17 0.57 -0.75 4.34 4.33 2yucA19 ALA 58 HB3 0.05 -0.00 0.04 -0.04 1.41 1.45 2yucA19 TYR 59 H 0.14 0.32 -0.25 -0.55 8.29 7.95 2yucA19 TYR 59 HA -0.28 -0.00 0.30 -0.75 4.56 3.82 2yucA19 TYR 59 HB2 0.05 0.04 0.07 -0.04 3.06 3.18 2yucA19 TYR 59 HB3 0.01 0.14 0.13 -0.04 2.98 3.22 2yucA19 TYR 59 HD2 0.07 0.01 -0.49 -0.04 7.15 6.70 2yucA19 TYR 59 HE2 0.07 0.14 -0.24 -0.04 6.85 6.78 2yucA19 GLU 60 H 0.10 0.11 -0.88 -0.55 8.60 7.38 2yucA19 GLU 60 HA 0.13 0.12 0.54 -0.75 4.29 4.33 2yucA19 GLU 60 HB2 0.08 0.03 0.04 -0.04 2.09 2.20 2yucA19 GLU 60 HB3 0.04 0.07 0.08 -0.04 1.99 2.14 2yucA19 GLU 60 HG2 0.00 0.01 -0.11 -0.04 2.34 2.19 2yucA19 GLU 60 HG3 0.02 -0.03 -0.22 -0.04 2.34 2.07 2yucA19 SER 61 H -0.01 0.33 0.02 -0.55 8.46 8.26 2yucA19 SER 61 HA -0.04 0.05 0.41 -0.75 4.49 4.15 2yucA19 SER 61 HB2 -0.02 -0.01 0.15 -0.04 3.95 4.03 2yucA19 SER 61 HB3 -0.03 0.06 0.18 -0.04 3.93 4.10 2yucA19 HIS 62 H -0.08 0.23 -0.92 -0.55 8.41 7.10 2yucA19 HIS 62 HA -0.23 0.13 0.62 -0.75 4.63 4.39 2yucA19 HIS 62 HB2 -0.61 -0.00 -0.01 -0.04 3.26 2.60 2yucA19 HIS 62 HB3 -0.56 0.09 -0.02 -0.04 3.20 2.66 2yucA19 HIS 62 HD2 -0.39 -0.04 0.06 -0.04 6.97 6.56 2yucA19 HIS 62 HE1 0.10 -0.21 0.09 -0.04 7.75 7.68 2yucA19 GLU 63 H -0.11 0.57 -0.31 -0.55 8.60 8.20 2yucA19 GLU 63 HA -0.16 0.02 0.39 -0.75 4.29 3.78 2yucA19 GLU 63 HB2 -0.05 0.13 0.21 -0.04 2.09 2.33 2yucA19 GLU 63 HB3 -0.06 -0.00 0.01 -0.04 1.99 1.90 2yucA19 GLU 63 HG2 -0.06 -0.02 0.14 -0.04 2.34 2.36 2yucA19 GLU 63 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2yucA19 GLY 64 H -0.18 0.17 -0.71 -0.55 8.43 7.18 2yucA19 GLY 64 HA2 -0.14 0.16 0.78 -0.51 4.01 4.30 2yucA19 GLY 64 HA3 -0.12 0.00 0.23 -0.51 4.01 3.61 2yucA19 MET 65 H -0.34 0.29 -0.31 -0.55 8.47 7.56 2yucA19 MET 65 HA -0.21 0.08 0.67 -0.75 4.52 4.31 2yucA19 MET 65 HB2 -0.14 0.07 -0.05 -0.04 2.15 1.99 2yucA19 MET 65 HB3 -0.20 -0.00 0.02 -0.04 2.03 1.81 2yucA19 MET 65 HG2 -0.16 -0.04 -0.14 -0.04 2.63 2.25 2yucA19 MET 65 HG3 -0.14 0.01 -0.26 -0.04 2.56 2.12 2yucA19 MET 65 HE3 -0.04 -0.01 -0.03 -0.04 2.10 1.98 2yucA19 CYS 66 H -0.23 0.21 0.05 -0.55 8.50 7.98 2yucA19 CYS 66 HA -0.31 0.24 0.92 -0.75 4.58 4.67 2yucA19 CYS 66 HB2 -0.32 0.15 -0.17 -0.04 2.97 2.59 2yucA19 CYS 66 HB3 -0.22 -0.02 -0.08 -0.04 2.97 2.60 2yucA19 PRO 67 HA 0.02 0.12 0.44 -0.51 4.44 4.51 2yucA19 PRO 67 HB2 0.07 0.06 -0.02 -0.04 2.28 2.35 2yucA19 PRO 67 HB3 0.08 0.05 0.09 -0.04 2.02 2.19 2yucA19 PRO 67 HG2 0.15 -0.01 0.10 -0.04 2.03 2.23 2yucA19 PRO 67 HG3 0.20 0.10 0.07 -0.04 2.03 2.36 2yucA19 PRO 67 HD2 0.32 0.04 0.22 -0.04 3.68 4.22 2yucA19 PRO 67 HD3 0.25 0.23 0.14 -0.04 3.65 4.23 2yucA19 GLN 68 H 0.11 0.11 -0.22 -0.55 8.47 7.93 2yucA19 GLN 68 HA 0.05 0.18 0.90 -0.75 4.36 4.73 2yucA19 GLN 68 HB2 0.10 -0.07 0.11 -0.04 2.15 2.25 2yucA19 GLN 68 HB3 0.08 0.12 0.11 -0.04 2.02 2.30 2yucA19 GLN 68 HG2 0.04 0.02 0.01 -0.04 2.40 2.43 2yucA19 GLN 68 HG3 0.05 -0.01 -0.14 -0.04 2.39 2.24 2yucA19 GLN 68 HE21 0.05 -0.01 0.06 -0.04 6.97 7.03 2yucA19 GLN 68 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2yucA19 GLU 69 H 0.03 0.28 -0.21 -0.55 8.60 8.15 2yucA19 GLU 69 HA 0.12 0.14 0.46 -0.75 4.29 4.26 2yucA19 GLU 69 HB2 -0.09 0.08 -0.01 -0.04 2.09 2.02 2yucA19 GLU 69 HB3 -0.02 -0.08 -0.02 -0.04 1.99 1.83 2yucA19 GLU 69 HG2 -0.11 0.01 -0.00 -0.04 2.34 2.20 2yucA19 GLU 69 HG3 -0.02 0.05 0.11 -0.04 2.34 2.44 2yucA19 SER 70 H 0.07 -0.01 -0.52 -0.55 8.46 7.45 2yucA19 SER 70 HA 0.05 0.00 0.18 -0.75 4.49 3.97 2yucA19 SER 70 HB2 0.08 0.04 -0.12 -0.04 3.95 3.91 2yucA19 SER 70 HB3 0.11 0.22 -0.05 -0.04 3.93 4.16 2yucA19 SER 71 H 0.03 -0.12 -0.40 -0.55 8.46 7.43 2yucA19 SER 71 HA 0.03 0.21 0.63 -0.75 4.49 4.60 2yucA19 SER 71 HB2 0.00 -0.13 0.06 -0.04 3.95 3.83 2yucA19 SER 71 HB3 0.00 0.04 -0.02 -0.04 3.93 3.91 2yucA19 GLY 72 H 0.01 0.00 -0.09 -0.55 8.43 7.80 2yucA19 GLY 72 HA2 0.01 0.15 0.40 -0.51 4.01 4.06 2yucA19 GLY 72 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 2yucA19 PRO 73 HA 0.01 0.04 0.48 -0.51 4.44 4.46 2yucA19 PRO 73 HB2 0.01 0.06 -0.07 -0.04 2.28 2.23 2yucA19 PRO 73 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 2yucA19 PRO 73 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2yucA19 PRO 73 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 2yucA19 PRO 73 HD2 0.01 0.18 0.04 -0.04 3.68 3.87 2yucA19 PRO 73 HD3 0.02 -0.01 -0.03 -0.04 3.65 3.58 2yucA19 SER 74 H 0.00 0.14 0.21 -0.55 8.46 8.27 2yucA19 SER 74 HA 0.00 0.10 0.80 -0.75 4.49 4.65 2yucA19 SER 74 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 2yucA19 SER 74 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 2yucA19 SER 75 H 0.00 0.13 0.14 -0.55 8.46 8.19 2yucA19 SER 75 HA 0.00 0.20 0.73 -0.75 4.49 4.67 2yucA19 SER 75 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 2yucA19 SER 75 HB3 0.00 -0.07 0.14 -0.04 3.93 3.95 2yucA19 GLY 76 H 0.00 0.19 0.05 -0.55 8.43 8.13 2yucA19 GLY 76 HA2 0.00 0.06 0.15 -0.51 4.01 3.70 2yucA19 GLY 76 HA3 0.00 0.22 0.47 -0.51 4.01 4.19