============================================================================= 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 -14.288 -13.703 -5.958 -99.200 -91.000 PHE 14 1.000 -21.281 -5.904 10.672 -99.200 -91.000 HIS 35 0.900 -6.704 -0.268 7.376 -99.200 -91.000 HIS 38 0.900 -0.385 -7.130 9.381 -99.200 -91.000 PHE 49 1.000 17.667 1.636 10.666 -99.200 -91.000 PHE 54 1.000 10.517 -1.984 4.660 -99.200 -91.000 TYR 59 0.840 9.850 0.938 11.374 -99.200 -91.000 HIS 62 0.900 13.105 -3.315 6.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yucA17 GLY 1 HA2 0.00 -0.05 0.12 -0.51 4.01 3.57 2yucA17 GLY 1 HA3 0.00 -0.03 0.21 -0.51 4.01 3.68 2yucA17 SER 2 H 0.00 0.25 0.05 -0.55 8.46 8.21 2yucA17 SER 2 HA 0.00 0.02 0.56 -0.75 4.49 4.32 2yucA17 SER 2 HB2 0.00 -0.02 -0.08 -0.04 3.95 3.81 2yucA17 SER 2 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 2yucA17 SER 3 H 0.00 0.13 0.09 -0.55 8.46 8.14 2yucA17 SER 3 HA 0.00 0.05 0.53 -0.75 4.49 4.32 2yucA17 SER 3 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 2yucA17 SER 3 HB3 -0.00 -0.00 0.18 -0.04 3.93 4.07 2yucA17 GLY 4 H 0.00 0.26 0.33 -0.55 8.43 8.47 2yucA17 GLY 4 HA2 0.00 0.08 0.68 -0.51 4.01 4.27 2yucA17 GLY 4 HA3 0.00 0.09 0.26 -0.51 4.01 3.86 2yucA17 SER 5 H 0.00 0.13 0.14 -0.55 8.46 8.18 2yucA17 SER 5 HA 0.00 0.17 0.81 -0.75 4.49 4.72 2yucA17 SER 5 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 2yucA17 SER 5 HB3 0.00 -0.07 0.03 -0.04 3.93 3.84 2yucA17 SER 6 H 0.01 0.06 0.15 -0.55 8.46 8.14 2yucA17 SER 6 HA 0.01 0.22 0.83 -0.75 4.49 4.80 2yucA17 SER 6 HB2 0.02 -0.05 0.23 -0.04 3.95 4.11 2yucA17 SER 6 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 2yucA17 GLY 7 H 0.04 0.15 0.22 -0.55 8.43 8.29 2yucA17 GLY 7 HA2 0.04 0.04 0.29 -0.51 4.01 3.88 2yucA17 GLY 7 HA3 0.04 0.16 0.50 -0.51 4.01 4.20 2yucA17 HIS 8 H 0.09 0.25 0.14 -0.55 8.41 8.35 2yucA17 HIS 8 HA -0.00 0.14 0.83 -0.75 4.63 4.85 2yucA17 HIS 8 HB2 -0.00 -0.03 -0.17 -0.04 3.26 3.03 2yucA17 HIS 8 HB3 -0.00 0.00 0.05 -0.04 3.20 3.21 2yucA17 HIS 8 HD2 -0.00 -0.02 -0.07 -0.04 6.97 6.83 2yucA17 HIS 8 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 2yucA17 LEU 9 H -0.26 0.26 0.14 -0.55 8.37 7.96 2yucA17 LEU 9 HA -0.10 0.11 0.74 -0.75 4.35 4.34 2yucA17 LEU 9 HB2 -0.06 -0.01 0.00 -0.04 1.64 1.53 2yucA17 LEU 9 HB3 -0.05 0.06 0.05 -0.04 1.64 1.67 2yucA17 LEU 9 HG -0.01 0.24 -0.14 -0.04 1.64 1.69 2yucA17 LEU 9 HD13 -0.00 -0.03 -0.30 -0.04 0.93 0.56 2yucA17 LEU 9 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 2yucA17 ASN 10 H -0.09 0.19 0.17 -0.55 8.53 8.25 2yucA17 ASN 10 HA -0.10 0.22 0.93 -0.75 4.76 5.06 2yucA17 ASN 10 HB2 -0.06 0.04 0.08 -0.04 2.88 2.90 2yucA17 ASN 10 HB3 -0.13 0.03 -0.03 -0.04 2.79 2.62 2yucA17 ASN 10 HD21 -0.04 0.03 -0.50 -0.04 7.03 6.49 2yucA17 ASN 10 HD22 -0.03 0.00 -0.09 -0.04 7.74 7.58 2yucA17 THR 11 H -0.04 0.17 0.18 -0.55 8.28 8.04 2yucA17 THR 11 HA -0.02 0.20 0.99 -0.75 4.39 4.81 2yucA17 THR 11 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 2yucA17 THR 11 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2yucA17 CYS 12 H -0.00 0.29 0.21 -0.55 8.50 8.45 2yucA17 CYS 12 HA 0.01 0.15 0.78 -0.75 4.58 4.77 2yucA17 CYS 12 HB2 0.02 -0.02 0.06 -0.04 2.97 3.00 2yucA17 CYS 12 HB3 -0.00 0.04 -0.24 -0.04 2.97 2.72 2yucA17 SER 13 H 0.05 0.20 0.03 -0.55 8.46 8.19 2yucA17 SER 13 HA 0.03 0.22 0.85 -0.75 4.49 4.84 2yucA17 SER 13 HB2 0.02 0.02 0.19 -0.04 3.95 4.13 2yucA17 SER 13 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2yucA17 PHE 14 H 0.16 0.24 -0.13 -0.55 8.34 8.06 2yucA17 PHE 14 HA -0.01 0.15 0.63 -0.75 4.62 4.64 2yucA17 PHE 14 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 2yucA17 PHE 14 HB3 -0.01 0.03 0.18 -0.04 3.06 3.22 2yucA17 PHE 14 HD2 -0.01 -0.01 0.03 -0.04 7.28 7.25 2yucA17 PHE 14 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2yucA17 PHE 14 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 2yucA17 ASN 15 H -0.11 0.44 0.09 -0.55 8.53 8.40 2yucA17 ASN 15 HA -0.13 0.06 0.29 -0.75 4.76 4.23 2yucA17 ASN 15 HB2 -0.22 0.01 0.21 -0.04 2.88 2.84 2yucA17 ASN 15 HB3 -0.25 0.00 0.09 -0.04 2.79 2.58 2yucA17 ASN 15 HD21 -0.33 -0.04 0.01 -0.04 7.03 6.63 2yucA17 ASN 15 HD22 -0.85 -0.08 -0.10 -0.04 7.74 6.67 2yucA17 VAL 16 H -0.04 -0.12 -0.82 -0.55 8.24 6.71 2yucA17 VAL 16 HA -0.03 -0.00 0.39 -0.75 4.13 3.74 2yucA17 VAL 16 HB -0.01 -0.16 -0.43 -0.04 2.12 1.48 2yucA17 VAL 16 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.90 2yucA17 VAL 16 HG23 -0.02 0.00 -0.32 -0.04 0.95 0.58 2yucA17 ILE 17 H -0.03 0.04 -0.02 -0.55 8.25 7.69 2yucA17 ILE 17 HA -0.03 0.25 0.75 -0.75 4.18 4.40 2yucA17 ILE 17 HB -0.02 0.15 -0.02 -0.04 1.89 1.96 2yucA17 ILE 17 HG12 -0.02 -0.21 -0.16 -0.04 1.49 1.06 2yucA17 ILE 17 HG13 -0.02 -0.04 -0.17 -0.04 1.21 0.95 2yucA17 ILE 17 HG23 -0.03 0.06 -0.11 -0.04 0.93 0.81 2yucA17 ILE 17 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.71 2yucA17 PRO 18 HA -0.03 0.01 0.42 -0.51 4.44 4.33 2yucA17 PRO 18 HB2 -0.01 0.13 -0.06 -0.04 2.28 2.30 2yucA17 PRO 18 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 2yucA17 PRO 18 HG2 -0.01 0.05 0.06 -0.04 2.03 2.08 2yucA17 PRO 18 HG3 -0.01 0.06 0.04 -0.04 2.03 2.07 2yucA17 PRO 18 HD2 -0.02 0.10 0.18 -0.04 3.68 3.91 2yucA17 PRO 18 HD3 -0.02 0.15 0.12 -0.04 3.65 3.86 2yucA17 CYS 19 H -0.03 0.25 0.25 -0.55 8.50 8.43 2yucA17 CYS 19 HA 0.02 0.06 0.48 -0.75 4.58 4.39 2yucA17 CYS 19 HB2 -0.01 0.28 0.30 -0.04 2.97 3.49 2yucA17 CYS 19 HB3 0.06 -0.09 0.24 -0.04 2.97 3.13 2yucA17 PRO 20 HA 0.01 0.15 0.45 -0.51 4.44 4.54 2yucA17 PRO 20 HB2 0.02 0.07 -0.01 -0.04 2.28 2.31 2yucA17 PRO 20 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2yucA17 PRO 20 HG2 0.04 0.03 0.08 -0.04 2.03 2.13 2yucA17 PRO 20 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 2yucA17 PRO 20 HD2 0.07 0.04 0.26 -0.04 3.68 4.01 2yucA17 PRO 20 HD3 0.03 0.21 0.22 -0.04 3.65 4.06 2yucA17 ASN 21 H 0.05 0.07 -0.18 -0.55 8.53 7.92 2yucA17 ASN 21 HA 0.01 0.14 0.33 -0.75 4.76 4.49 2yucA17 ASN 21 HB2 0.05 -0.12 -0.06 -0.04 2.88 2.71 2yucA17 ASN 21 HB3 0.02 0.07 -0.13 -0.04 2.79 2.71 2yucA17 ASN 21 HD21 -0.02 -0.14 -0.20 -0.04 7.03 6.62 2yucA17 ASN 21 HD22 -0.02 0.12 0.00 -0.04 7.74 7.81 2yucA17 ARG 22 H 0.02 0.12 -0.98 -0.55 8.46 7.07 2yucA17 ARG 22 HA 0.01 0.05 0.20 -0.75 4.34 3.86 2yucA17 ARG 22 HB2 0.01 0.17 0.41 -0.04 1.90 2.45 2yucA17 ARG 22 HB3 0.01 -0.08 0.13 -0.04 1.80 1.82 2yucA17 ARG 22 HG2 0.01 -0.06 -0.08 -0.04 1.67 1.50 2yucA17 ARG 22 HG3 0.01 0.08 -0.69 -0.04 1.67 1.03 2yucA17 ARG 22 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.09 2yucA17 ARG 22 HD3 0.00 0.15 -0.05 -0.04 3.22 3.28 2yucA17 CYS 23 H 0.03 0.11 -0.02 -0.55 8.50 8.08 2yucA17 CYS 23 HA 0.02 0.30 0.89 -0.75 4.58 5.04 2yucA17 CYS 23 HB2 0.05 0.03 0.00 -0.04 2.97 3.01 2yucA17 CYS 23 HB3 0.05 -0.01 -0.23 -0.04 2.97 2.74 2yucA17 PRO 24 HA 0.00 0.07 0.37 -0.51 4.44 4.37 2yucA17 PRO 24 HB2 0.00 0.02 0.23 -0.04 2.28 2.50 2yucA17 PRO 24 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2yucA17 PRO 24 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2yucA17 PRO 24 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 2yucA17 PRO 24 HD2 0.02 0.07 0.16 -0.04 3.68 3.88 2yucA17 PRO 24 HD3 0.01 0.21 0.14 -0.04 3.65 3.97 2yucA17 MET 25 H -0.00 0.69 0.19 -0.55 8.47 8.80 2yucA17 MET 25 HA -0.03 0.09 0.61 -0.75 4.52 4.44 2yucA17 MET 25 HB2 0.06 -0.10 -0.20 -0.04 2.15 1.87 2yucA17 MET 25 HB3 -0.10 -0.01 -0.07 -0.04 2.03 1.81 2yucA17 MET 25 HG2 -0.00 0.06 0.19 -0.04 2.63 2.84 2yucA17 MET 25 HG3 0.04 0.00 -0.16 -0.04 2.56 2.39 2yucA17 MET 25 HE3 -0.04 -0.01 -0.04 -0.04 2.10 1.96 2yucA17 LYS 26 H -0.06 0.21 0.11 -0.55 8.42 8.13 2yucA17 LYS 26 HA -0.09 0.19 0.99 -0.75 4.32 4.65 2yucA17 LYS 26 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 2yucA17 LYS 26 HB3 -0.04 -0.05 -0.22 -0.04 1.79 1.44 2yucA17 LYS 26 HG2 -0.03 -0.05 -0.85 -0.04 1.46 0.49 2yucA17 LYS 26 HG3 -0.03 -0.08 -0.26 -0.04 1.46 1.05 2yucA17 LYS 26 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.53 2yucA17 LYS 26 HD3 -0.02 0.02 -0.21 -0.04 1.68 1.43 2yucA17 LYS 26 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.81 2yucA17 LYS 26 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 2yucA17 LEU 27 H -0.13 0.22 0.18 -0.55 8.37 8.10 2yucA17 LEU 27 HA -0.07 0.25 0.93 -0.75 4.35 4.71 2yucA17 LEU 27 HB2 -0.07 -0.15 0.06 -0.04 1.64 1.43 2yucA17 LEU 27 HB3 -0.07 0.03 0.03 -0.04 1.64 1.58 2yucA17 LEU 27 HG -0.43 0.06 -0.05 -0.04 1.64 1.17 2yucA17 LEU 27 HD13 -0.40 0.08 -0.46 -0.04 0.93 0.11 2yucA17 LEU 27 HD23 -0.37 0.02 0.07 -0.04 0.89 0.57 2yucA17 SER 28 H -0.03 0.26 0.23 -0.55 8.46 8.37 2yucA17 SER 28 HA 0.00 0.05 0.40 -0.75 4.49 4.19 2yucA17 SER 28 HB2 0.10 0.26 0.39 -0.04 3.95 4.65 2yucA17 SER 28 HB3 0.06 -0.00 -0.37 -0.04 3.93 3.57 2yucA17 ARG 29 H 0.01 0.33 0.15 -0.55 8.46 8.40 2yucA17 ARG 29 HA 0.01 0.14 0.55 -0.75 4.34 4.28 2yucA17 ARG 29 HB2 0.00 0.03 0.12 -0.04 1.90 2.02 2yucA17 ARG 29 HB3 0.01 0.05 0.21 -0.04 1.80 2.03 2yucA17 ARG 29 HG2 -0.02 -0.08 -0.00 -0.04 1.67 1.53 2yucA17 ARG 29 HG3 -0.02 0.08 0.05 -0.04 1.67 1.74 2yucA17 ARG 29 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2yucA17 ARG 29 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 2yucA17 ARG 30 H 0.04 -0.13 -0.84 -0.55 8.46 6.97 2yucA17 ARG 30 HA 0.03 0.30 0.95 -0.75 4.34 4.88 2yucA17 ARG 30 HB2 0.06 -0.06 0.02 -0.04 1.90 1.88 2yucA17 ARG 30 HB3 0.04 0.06 -0.03 -0.04 1.80 1.83 2yucA17 ARG 30 HG2 0.06 -0.08 -0.34 -0.04 1.67 1.26 2yucA17 ARG 30 HG3 0.07 0.04 -0.06 -0.04 1.67 1.68 2yucA17 ARG 30 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 2yucA17 ARG 30 HD3 0.03 0.13 0.02 -0.04 3.22 3.36 2yucA17 ASP 31 H 0.04 0.04 -0.04 -0.55 8.40 7.89 2yucA17 ASP 31 HA 0.05 0.18 0.62 -0.75 4.63 4.73 2yucA17 ASP 31 HB2 0.03 -0.00 0.02 -0.04 2.71 2.71 2yucA17 ASP 31 HB3 0.04 0.02 0.08 -0.04 2.70 2.80 2yucA17 LEU 32 H 0.04 0.10 -0.52 -0.55 8.37 7.44 2yucA17 LEU 32 HA 0.07 0.04 0.49 -0.75 4.35 4.19 2yucA17 LEU 32 HB2 0.02 0.23 0.21 -0.04 1.64 2.06 2yucA17 LEU 32 HB3 0.03 0.07 0.00 -0.04 1.64 1.71 2yucA17 LEU 32 HG 0.04 -0.01 -0.02 -0.04 1.64 1.61 2yucA17 LEU 32 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2yucA17 LEU 32 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 2yucA17 PRO 33 HA 0.04 0.13 0.40 -0.51 4.44 4.50 2yucA17 PRO 33 HB2 0.03 0.05 -0.05 -0.04 2.28 2.28 2yucA17 PRO 33 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 2yucA17 PRO 33 HG2 0.04 0.08 0.04 -0.04 2.03 2.15 2yucA17 PRO 33 HG3 0.03 0.10 0.04 -0.04 2.03 2.15 2yucA17 PRO 33 HD2 0.05 -0.00 -0.40 -0.04 3.68 3.28 2yucA17 PRO 33 HD3 0.03 0.17 -0.02 -0.04 3.65 3.79 2yucA17 ALA 34 H 0.07 0.15 -0.43 -0.55 8.40 7.65 2yucA17 ALA 34 HA 0.09 0.15 0.63 -0.75 4.34 4.46 2yucA17 ALA 34 HB3 0.09 0.03 0.04 -0.04 1.41 1.53 2yucA17 HIS 35 H 0.15 0.30 -0.33 -0.55 8.41 7.99 2yucA17 HIS 35 HA -0.01 0.06 0.54 -0.75 4.63 4.47 2yucA17 HIS 35 HB2 0.00 -0.02 0.11 -0.04 3.26 3.31 2yucA17 HIS 35 HB3 0.01 0.07 0.26 -0.04 3.20 3.49 2yucA17 HIS 35 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.91 2yucA17 HIS 35 HE1 -0.00 -0.06 -0.02 -0.04 7.75 7.63 2yucA17 LEU 36 H 0.07 0.40 -0.20 -0.55 8.37 8.10 2yucA17 LEU 36 HA -0.14 0.06 0.52 -0.75 4.35 4.04 2yucA17 LEU 36 HB2 0.02 0.07 0.03 -0.04 1.64 1.73 2yucA17 LEU 36 HB3 0.00 0.04 0.13 -0.04 1.64 1.76 2yucA17 LEU 36 HG 0.15 -0.00 0.09 -0.04 1.64 1.84 2yucA17 LEU 36 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.88 2yucA17 LEU 36 HD23 0.07 -0.02 0.02 -0.04 0.89 0.91 2yucA17 GLN 37 H 0.03 0.05 -0.84 -0.55 8.47 7.17 2yucA17 GLN 37 HA 0.03 0.20 0.68 -0.75 4.36 4.52 2yucA17 GLN 37 HB2 0.08 0.20 0.15 -0.04 2.15 2.54 2yucA17 GLN 37 HB3 0.22 -0.03 0.13 -0.04 2.02 2.30 2yucA17 GLN 37 HG2 0.01 0.05 0.06 -0.04 2.40 2.48 2yucA17 GLN 37 HG3 0.01 0.05 0.02 -0.04 2.39 2.44 2yucA17 GLN 37 HE21 -0.03 0.09 -0.07 -0.04 6.97 6.91 2yucA17 GLN 37 HE22 -0.09 -0.04 -0.15 -0.04 7.69 7.36 2yucA17 HIS 38 H 0.20 0.35 0.05 -0.55 8.41 8.47 2yucA17 HIS 38 HA -0.02 0.08 0.71 -0.75 4.63 4.65 2yucA17 HIS 38 HB2 0.02 0.05 0.25 -0.04 3.26 3.54 2yucA17 HIS 38 HB3 0.01 -0.31 -0.02 -0.04 3.20 2.84 2yucA17 HIS 38 HD2 0.00 0.05 0.07 -0.04 6.97 7.05 2yucA17 HIS 38 HE1 0.02 0.03 -0.00 -0.04 7.75 7.75 2yucA17 ASP 39 H -0.14 0.20 0.09 -0.55 8.40 8.00 2yucA17 ASP 39 HA -0.17 0.19 0.86 -0.75 4.63 4.76 2yucA17 ASP 39 HB2 -0.14 0.03 0.10 -0.04 2.71 2.66 2yucA17 ASP 39 HB3 0.06 -0.03 0.16 -0.04 2.70 2.85 2yucA17 CYS 40 H -0.26 -0.10 0.10 -0.55 8.50 7.69 2yucA17 CYS 40 HA -0.53 0.20 0.85 -0.75 4.58 4.34 2yucA17 CYS 40 HB2 -0.66 0.08 -0.11 -0.04 2.97 2.25 2yucA17 CYS 40 HB3 -0.20 -0.02 0.06 -0.04 2.97 2.77 2yucA17 PRO 41 HA -0.02 0.13 0.40 -0.51 4.44 4.44 2yucA17 PRO 41 HB2 0.01 0.07 -0.05 -0.04 2.28 2.26 2yucA17 PRO 41 HB3 0.01 0.07 0.06 -0.04 2.02 2.11 2yucA17 PRO 41 HG2 0.04 -0.03 0.05 -0.04 2.03 2.04 2yucA17 PRO 41 HG3 0.05 0.10 -0.00 -0.04 2.03 2.14 2yucA17 PRO 41 HD2 0.08 0.05 0.17 -0.04 3.68 3.94 2yucA17 PRO 41 HD3 0.10 0.28 0.17 -0.04 3.65 4.16 2yucA17 LYS 42 H -0.00 0.13 -0.15 -0.55 8.42 7.84 2yucA17 LYS 42 HA -0.01 0.18 0.64 -0.75 4.32 4.37 2yucA17 LYS 42 HB2 0.01 -0.01 -0.12 -0.04 1.87 1.71 2yucA17 LYS 42 HB3 0.00 0.08 0.09 -0.04 1.79 1.93 2yucA17 LYS 42 HG2 0.01 -0.16 -0.10 -0.04 1.46 1.17 2yucA17 LYS 42 HG3 0.02 0.11 -0.13 -0.04 1.46 1.41 2yucA17 LYS 42 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2yucA17 LYS 42 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2yucA17 LYS 42 HE2 0.01 0.05 0.07 -0.04 2.99 3.07 2yucA17 LYS 42 HE3 0.00 0.10 0.02 -0.04 2.99 3.08 2yucA17 ARG 43 H -0.04 0.25 -0.97 -0.55 8.46 7.15 2yucA17 ARG 43 HA -0.04 0.01 0.22 -0.75 4.34 3.78 2yucA17 ARG 43 HB2 -0.02 0.02 -0.02 -0.04 1.90 1.85 2yucA17 ARG 43 HB3 -0.04 -0.02 0.03 -0.04 1.80 1.73 2yucA17 ARG 43 HG2 -0.02 0.00 -0.10 -0.04 1.67 1.51 2yucA17 ARG 43 HG3 -0.00 -0.09 0.00 -0.04 1.67 1.54 2yucA17 ARG 43 HD2 0.01 -0.19 0.01 -0.04 3.22 3.02 2yucA17 ARG 43 HD3 -0.02 0.22 0.01 -0.04 3.22 3.38 2yucA17 ARG 44 H -0.01 -0.02 -0.87 -0.55 8.46 7.00 2yucA17 ARG 44 HA -0.01 -0.04 0.20 -0.75 4.34 3.74 2yucA17 ARG 44 HB2 -0.02 0.23 -0.10 -0.04 1.90 1.97 2yucA17 ARG 44 HB3 -0.01 -0.09 0.26 -0.04 1.80 1.91 2yucA17 ARG 44 HG2 -0.00 -0.10 0.04 -0.04 1.67 1.57 2yucA17 ARG 44 HG3 -0.01 0.08 0.02 -0.04 1.67 1.72 2yucA17 ARG 44 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 2yucA17 ARG 44 HD3 -0.01 0.07 -0.03 -0.04 3.22 3.21 2yucA17 LEU 45 H 0.00 0.07 -0.20 -0.55 8.37 7.70 2yucA17 LEU 45 HA -0.02 0.20 0.92 -0.75 4.35 4.69 2yucA17 LEU 45 HB2 0.03 0.11 0.06 -0.04 1.64 1.80 2yucA17 LEU 45 HB3 0.11 -0.08 -0.11 -0.04 1.64 1.52 2yucA17 LEU 45 HG -0.09 0.18 -0.27 -0.04 1.64 1.42 2yucA17 LEU 45 HD13 -0.03 -0.01 -0.22 -0.04 0.93 0.62 2yucA17 LEU 45 HD23 -0.48 -0.01 -0.03 -0.04 0.89 0.32 2yucA17 LYS 46 H 0.11 0.29 0.07 -0.55 8.42 8.34 2yucA17 LYS 46 HA 0.12 0.15 0.83 -0.75 4.32 4.67 2yucA17 LYS 46 HB2 0.04 0.00 -0.20 -0.04 1.87 1.67 2yucA17 LYS 46 HB3 0.08 0.04 -0.05 -0.04 1.79 1.82 2yucA17 LYS 46 HG2 0.05 0.03 -0.18 -0.04 1.46 1.32 2yucA17 LYS 46 HG3 0.11 0.13 -0.47 -0.04 1.46 1.20 2yucA17 LYS 46 HD2 0.04 -0.16 -0.33 -0.04 1.69 1.21 2yucA17 LYS 46 HD3 0.01 -0.01 -0.49 -0.04 1.68 1.15 2yucA17 LYS 46 HE2 0.00 0.05 -0.17 -0.04 2.99 2.83 2yucA17 LYS 46 HE3 -0.03 0.13 -0.35 -0.04 2.99 2.70 2yucA17 CYS 47 H 0.24 0.40 0.12 -0.55 8.50 8.71 2yucA17 CYS 47 HA 0.30 0.13 0.53 -0.75 4.58 4.79 2yucA17 CYS 47 HB2 0.48 0.20 0.16 -0.04 2.97 3.77 2yucA17 CYS 47 HB3 0.37 -0.33 0.29 -0.04 2.97 3.25 2yucA17 GLU 48 H 0.41 0.22 0.18 -0.55 8.60 8.86 2yucA17 GLU 48 HA 0.07 0.18 0.56 -0.75 4.29 4.35 2yucA17 GLU 48 HB2 -0.25 0.01 0.16 -0.04 2.09 1.97 2yucA17 GLU 48 HB3 -0.07 0.03 0.17 -0.04 1.99 2.08 2yucA17 GLU 48 HG2 0.19 0.10 0.01 -0.04 2.34 2.59 2yucA17 GLU 48 HG3 0.29 -0.02 0.13 -0.04 2.34 2.70 2yucA17 PHE 49 H 0.39 -0.12 -0.81 -0.55 8.34 7.24 2yucA17 PHE 49 HA 0.03 0.22 0.96 -0.75 4.62 5.07 2yucA17 PHE 49 HB2 0.03 -0.16 0.12 -0.04 3.15 3.10 2yucA17 PHE 49 HB3 0.00 -0.07 0.30 -0.04 3.06 3.25 2yucA17 PHE 49 HD2 -0.00 -0.18 -0.08 -0.04 7.28 6.98 2yucA17 PHE 49 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 2yucA17 PHE 49 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 2yucA17 CYS 50 H 0.33 -0.08 0.13 -0.55 8.50 8.34 2yucA17 CYS 50 HA 0.13 0.24 0.72 -0.75 4.58 4.92 2yucA17 CYS 50 HB2 0.16 0.08 0.03 -0.04 2.97 3.20 2yucA17 CYS 50 HB3 0.18 -0.20 0.13 -0.04 2.97 3.05 2yucA17 GLY 51 H 0.21 -0.13 0.06 -0.55 8.43 8.02 2yucA17 GLY 51 HA2 0.09 0.16 0.30 -0.51 4.01 4.04 2yucA17 GLY 51 HA3 0.06 0.21 0.70 -0.51 4.01 4.47 2yucA17 CYS 52 H 0.09 0.00 0.20 -0.55 8.50 8.25 2yucA17 CYS 52 HA -0.14 0.18 0.83 -0.75 4.58 4.70 2yucA17 CYS 52 HB2 -0.43 -0.05 0.00 -0.04 2.97 2.44 2yucA17 CYS 52 HB3 -0.35 0.07 0.05 -0.04 2.97 2.70 2yucA17 ASP 53 H -0.24 0.14 0.15 -0.55 8.40 7.90 2yucA17 ASP 53 HA -0.12 0.20 0.64 -0.75 4.63 4.60 2yucA17 ASP 53 HB2 -0.11 0.06 0.03 -0.04 2.71 2.65 2yucA17 ASP 53 HB3 -0.08 -0.01 0.11 -0.04 2.70 2.67 2yucA17 PHE 54 H 0.06 0.74 0.40 -0.55 8.34 8.98 2yucA17 PHE 54 HA -0.03 0.14 0.74 -0.75 4.62 4.70 2yucA17 PHE 54 HB2 0.06 0.01 -0.04 -0.04 3.15 3.14 2yucA17 PHE 54 HB3 -0.03 -0.20 0.09 -0.04 3.06 2.88 2yucA17 PHE 54 HD2 -0.17 -0.09 0.00 -0.04 7.28 6.97 2yucA17 PHE 54 HE2 -0.19 -0.11 0.01 -0.04 7.38 7.06 2yucA17 PHE 54 HZ -0.10 -0.02 -0.03 -0.04 7.32 7.13 2yucA17 SER 55 H 0.24 0.04 0.15 -0.55 8.46 8.35 2yucA17 SER 55 HA 0.09 0.31 0.83 -0.75 4.49 4.97 2yucA17 SER 55 HB2 0.14 -0.04 0.16 -0.04 3.95 4.17 2yucA17 SER 55 HB3 0.17 -0.16 0.33 -0.04 3.93 4.23 2yucA17 GLY 56 H 0.11 0.43 0.50 -0.55 8.43 8.92 2yucA17 GLY 56 HA2 0.04 0.13 0.57 -0.51 4.01 4.23 2yucA17 GLY 56 HA3 0.03 0.17 0.44 -0.51 4.01 4.13 2yucA17 GLU 57 H -0.03 0.14 -0.00 -0.55 8.60 8.17 2yucA17 GLU 57 HA -0.05 0.13 0.39 -0.75 4.29 4.01 2yucA17 GLU 57 HB2 -0.15 0.06 0.09 -0.04 2.09 2.05 2yucA17 GLU 57 HB3 -0.38 -0.01 0.09 -0.04 1.99 1.65 2yucA17 GLU 57 HG2 -0.03 0.04 -0.45 -0.04 2.34 1.86 2yucA17 GLU 57 HG3 -0.15 0.06 -0.04 -0.04 2.34 2.16 2yucA17 ALA 58 H 0.06 -0.03 -0.67 -0.55 8.40 7.21 2yucA17 ALA 58 HA -0.00 0.19 0.60 -0.75 4.34 4.37 2yucA17 ALA 58 HB3 0.06 0.02 0.01 -0.04 1.41 1.47 2yucA17 TYR 59 H 0.16 0.52 -0.07 -0.55 8.29 8.35 2yucA17 TYR 59 HA -0.13 -0.02 0.26 -0.75 4.56 3.91 2yucA17 TYR 59 HB2 0.08 0.05 0.03 -0.04 3.06 3.17 2yucA17 TYR 59 HB3 0.03 0.09 0.12 -0.04 2.98 3.17 2yucA17 TYR 59 HD2 0.08 0.00 -0.38 -0.04 7.15 6.82 2yucA17 TYR 59 HE2 0.10 0.11 -0.15 -0.04 6.85 6.87 2yucA17 GLU 60 H 0.12 0.24 -0.75 -0.55 8.60 7.66 2yucA17 GLU 60 HA 0.11 0.09 0.50 -0.75 4.29 4.24 2yucA17 GLU 60 HB2 0.02 0.05 0.04 -0.04 2.09 2.17 2yucA17 GLU 60 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 2yucA17 GLU 60 HG2 0.09 -0.02 0.00 -0.04 2.34 2.37 2yucA17 GLU 60 HG3 0.10 0.15 0.03 -0.04 2.34 2.58 2yucA17 SER 61 H -0.02 0.30 -0.06 -0.55 8.46 8.13 2yucA17 SER 61 HA -0.07 0.08 0.57 -0.75 4.49 4.32 2yucA17 SER 61 HB2 -0.04 -0.01 0.13 -0.04 3.95 3.99 2yucA17 SER 61 HB3 -0.04 0.10 0.19 -0.04 3.93 4.14 2yucA17 HIS 62 H -0.10 0.42 -0.57 -0.55 8.41 7.62 2yucA17 HIS 62 HA -0.29 0.11 0.55 -0.75 4.63 4.24 2yucA17 HIS 62 HB2 -0.53 -0.04 -0.18 -0.04 3.26 2.47 2yucA17 HIS 62 HB3 -0.57 0.03 -0.15 -0.04 3.20 2.46 2yucA17 HIS 62 HD2 -0.53 0.05 -0.08 -0.04 6.97 6.35 2yucA17 HIS 62 HE1 -0.00 -0.14 0.04 -0.04 7.75 7.60 2yucA17 GLU 63 H -0.23 0.32 -0.41 -0.55 8.60 7.74 2yucA17 GLU 63 HA -0.57 0.02 0.43 -0.75 4.29 3.42 2yucA17 GLU 63 HB2 -0.26 -0.05 0.11 -0.04 2.09 1.85 2yucA17 GLU 63 HB3 -0.21 0.18 0.20 -0.04 1.99 2.12 2yucA17 GLU 63 HG2 -0.16 -0.14 0.02 -0.04 2.34 2.02 2yucA17 GLU 63 HG3 -0.14 -0.04 -0.21 -0.04 2.34 1.90 2yucA17 GLY 64 H -0.24 0.12 -0.34 -0.55 8.43 7.43 2yucA17 GLY 64 HA2 -0.20 0.21 0.80 -0.51 4.01 4.32 2yucA17 GLY 64 HA3 -0.15 0.02 0.24 -0.51 4.01 3.61 2yucA17 MET 65 H -0.29 0.05 -0.25 -0.55 8.47 7.43 2yucA17 MET 65 HA -0.17 0.21 0.75 -0.75 4.52 4.55 2yucA17 MET 65 HB2 -0.13 -0.03 0.05 -0.04 2.15 2.00 2yucA17 MET 65 HB3 -0.19 0.09 0.13 -0.04 2.03 2.02 2yucA17 MET 65 HG2 -0.12 -0.04 0.07 -0.04 2.63 2.50 2yucA17 MET 65 HG3 -0.10 0.03 0.12 -0.04 2.56 2.56 2yucA17 MET 65 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.01 2yucA17 CYS 66 H -0.47 0.05 -0.61 -0.55 8.50 6.92 2yucA17 CYS 66 HA -1.06 0.02 0.39 -0.75 4.58 3.17 2yucA17 CYS 66 HB2 -0.81 0.23 0.09 -0.04 2.97 2.44 2yucA17 CYS 66 HB3 -0.44 0.03 -0.11 -0.04 2.97 2.41 2yucA17 PRO 67 HA -0.03 0.13 0.42 -0.51 4.44 4.45 2yucA17 PRO 67 HB2 0.06 0.04 -0.03 -0.04 2.28 2.30 2yucA17 PRO 67 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 2yucA17 PRO 67 HG2 0.16 -0.04 0.08 -0.04 2.03 2.20 2yucA17 PRO 67 HG3 0.22 0.05 0.07 -0.04 2.03 2.33 2yucA17 PRO 67 HD2 0.07 -0.00 0.20 -0.04 3.68 3.90 2yucA17 PRO 67 HD3 0.07 0.21 0.20 -0.04 3.65 4.09 2yucA17 GLN 68 H 0.05 0.06 -0.21 -0.55 8.47 7.82 2yucA17 GLN 68 HA 0.04 0.24 0.83 -0.75 4.36 4.71 2yucA17 GLN 68 HB2 0.10 -0.15 0.13 -0.04 2.15 2.19 2yucA17 GLN 68 HB3 0.08 0.15 0.08 -0.04 2.02 2.29 2yucA17 GLN 68 HG2 0.04 0.05 -0.03 -0.04 2.40 2.42 2yucA17 GLN 68 HG3 0.05 -0.08 -0.17 -0.04 2.39 2.16 2yucA17 GLN 68 HE21 0.07 -0.09 0.14 -0.04 6.97 7.05 2yucA17 GLN 68 HE22 0.05 0.01 0.07 -0.04 7.69 7.77 2yucA17 GLU 69 H 0.02 0.31 -0.22 -0.55 8.60 8.16 2yucA17 GLU 69 HA 0.22 0.03 0.54 -0.75 4.29 4.33 2yucA17 GLU 69 HB2 0.00 0.03 0.09 -0.04 2.09 2.16 2yucA17 GLU 69 HB3 0.07 0.02 0.06 -0.04 1.99 2.09 2yucA17 GLU 69 HG2 -0.23 0.03 -0.02 -0.04 2.34 2.08 2yucA17 GLU 69 HG3 -0.16 -0.01 -0.19 -0.04 2.34 1.93 2yucA17 SER 70 H 0.24 0.29 0.14 -0.55 8.46 8.58 2yucA17 SER 70 HA 0.03 0.10 0.31 -0.75 4.49 4.18 2yucA17 SER 70 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 2yucA17 SER 70 HB3 0.07 -0.06 -0.13 -0.04 3.93 3.77 2yucA17 SER 71 H 0.07 0.05 -0.72 -0.55 8.46 7.31 2yucA17 SER 71 HA 0.02 0.18 0.84 -0.75 4.49 4.78 2yucA17 SER 71 HB2 0.02 -0.05 -0.05 -0.04 3.95 3.84 2yucA17 SER 71 HB3 0.02 0.09 -0.09 -0.04 3.93 3.91 2yucA17 GLY 72 H 0.02 0.12 0.01 -0.55 8.43 8.02 2yucA17 GLY 72 HA2 0.02 0.00 0.32 -0.51 4.01 3.84 2yucA17 GLY 72 HA3 0.02 0.18 0.59 -0.51 4.01 4.29 2yucA17 PRO 73 HA 0.01 0.11 0.44 -0.51 4.44 4.48 2yucA17 PRO 73 HB2 0.01 0.03 0.09 -0.04 2.28 2.36 2yucA17 PRO 73 HB3 0.01 0.02 0.14 -0.04 2.02 2.14 2yucA17 PRO 73 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 2yucA17 PRO 73 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2yucA17 PRO 73 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 2yucA17 PRO 73 HD3 0.01 0.04 0.18 -0.04 3.65 3.84 2yucA17 SER 74 H 0.01 -0.06 -0.78 -0.55 8.46 7.09 2yucA17 SER 74 HA 0.01 0.16 0.74 -0.75 4.49 4.65 2yucA17 SER 74 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 2yucA17 SER 74 HB3 0.01 -0.01 0.01 -0.04 3.93 3.89 2yucA17 SER 75 H 0.01 0.15 0.16 -0.55 8.46 8.23 2yucA17 SER 75 HA 0.01 0.25 0.86 -0.75 4.49 4.86 2yucA17 SER 75 HB2 0.00 0.07 -0.11 -0.04 3.95 3.87 2yucA17 SER 75 HB3 0.00 -0.04 0.01 -0.04 3.93 3.87 2yucA17 GLY 76 H 0.01 0.21 0.05 -0.55 8.43 8.14 2yucA17 GLY 76 HA2 0.01 0.24 0.68 -0.51 4.01 4.43 2yucA17 GLY 76 HA3 0.01 0.08 0.17 -0.51 4.01 3.76