============================================================================= 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 -5.632 -9.911 -7.509 -99.200 -91.000 PHE 14 1.000 -23.034 -6.775 5.846 -99.200 -91.000 HIS 35 0.900 -6.531 -0.169 7.318 -99.200 -91.000 HIS 38 0.900 -0.504 -6.884 9.604 -99.200 -91.000 PHE 49 1.000 15.896 -2.016 5.183 -99.200 -91.000 PHE 54 1.000 8.465 -3.052 0.630 -99.200 -91.000 TYR 59 0.840 10.301 -1.264 7.946 -99.200 -91.000 HIS 62 0.900 11.218 -4.909 1.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yucA12 GLY 1 HA2 0.06 0.01 0.08 -0.51 4.01 3.66 2yucA12 GLY 1 HA3 0.05 -0.10 0.14 -0.51 4.01 3.59 2yucA12 SER 2 H 0.03 0.14 -0.04 -0.55 8.46 8.05 2yucA12 SER 2 HA 0.02 0.20 0.95 -0.75 4.49 4.91 2yucA12 SER 2 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 2yucA12 SER 2 HB3 0.01 0.03 0.04 -0.04 3.93 3.96 2yucA12 SER 3 H 0.02 0.22 0.01 -0.55 8.46 8.16 2yucA12 SER 3 HA 0.01 0.02 0.30 -0.75 4.49 4.07 2yucA12 SER 3 HB2 0.01 -0.06 -0.12 -0.04 3.95 3.74 2yucA12 SER 3 HB3 0.01 0.16 0.21 -0.04 3.93 4.27 2yucA12 GLY 4 H 0.03 0.04 -0.23 -0.55 8.43 7.71 2yucA12 GLY 4 HA2 0.02 0.20 0.63 -0.51 4.01 4.35 2yucA12 GLY 4 HA3 0.03 -0.04 0.28 -0.51 4.01 3.77 2yucA12 SER 5 H 0.02 0.17 0.12 -0.55 8.46 8.23 2yucA12 SER 5 HA -0.01 0.18 0.73 -0.75 4.49 4.64 2yucA12 SER 5 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.99 2yucA12 SER 5 HB3 0.00 0.01 -0.18 -0.04 3.93 3.71 2yucA12 SER 6 H -0.04 0.14 0.11 -0.55 8.46 8.12 2yucA12 SER 6 HA 0.03 0.20 0.83 -0.75 4.49 4.80 2yucA12 SER 6 HB2 -0.08 0.03 -0.09 -0.04 3.95 3.76 2yucA12 SER 6 HB3 0.08 -0.04 0.09 -0.04 3.93 4.02 2yucA12 GLY 7 H 0.10 0.11 0.11 -0.55 8.43 8.20 2yucA12 GLY 7 HA2 0.05 0.13 0.44 -0.51 4.01 4.12 2yucA12 GLY 7 HA3 0.07 -0.01 0.40 -0.51 4.01 3.95 2yucA12 HIS 8 H 0.16 0.08 0.09 -0.55 8.41 8.19 2yucA12 HIS 8 HA 0.00 0.03 0.32 -0.75 4.63 4.23 2yucA12 HIS 8 HB2 0.01 0.13 -0.45 -0.04 3.26 2.91 2yucA12 HIS 8 HB3 0.00 0.02 0.18 -0.04 3.20 3.36 2yucA12 HIS 8 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 2yucA12 HIS 8 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 2yucA12 LEU 9 H 0.05 -0.16 -0.60 -0.55 8.37 7.11 2yucA12 LEU 9 HA 0.04 0.10 0.35 -0.75 4.35 4.09 2yucA12 LEU 9 HB2 0.02 -0.02 -0.05 -0.04 1.64 1.55 2yucA12 LEU 9 HB3 0.02 0.00 0.14 -0.04 1.64 1.76 2yucA12 LEU 9 HG 0.04 -0.13 -0.08 -0.04 1.64 1.42 2yucA12 LEU 9 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 2yucA12 LEU 9 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 2yucA12 ASN 10 H 0.02 0.13 0.19 -0.55 8.53 8.32 2yucA12 ASN 10 HA 0.00 0.21 0.91 -0.75 4.76 5.13 2yucA12 ASN 10 HB2 0.02 -0.04 0.01 -0.04 2.88 2.83 2yucA12 ASN 10 HB3 0.01 0.01 0.10 -0.04 2.79 2.87 2yucA12 ASN 10 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 2yucA12 ASN 10 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 2yucA12 THR 11 H -0.00 0.19 0.17 -0.55 8.28 8.09 2yucA12 THR 11 HA 0.00 0.18 1.01 -0.75 4.39 4.82 2yucA12 THR 11 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 2yucA12 THR 11 HG23 -0.01 0.06 0.06 -0.04 1.22 1.29 2yucA12 CYS 12 H 0.02 0.17 0.18 -0.55 8.50 8.32 2yucA12 CYS 12 HA 0.01 0.20 0.83 -0.75 4.58 4.87 2yucA12 CYS 12 HB2 0.20 -0.11 0.08 -0.04 2.97 3.11 2yucA12 CYS 12 HB3 0.12 0.05 0.02 -0.04 2.97 3.12 2yucA12 SER 13 H -0.16 0.14 0.07 -0.55 8.46 7.96 2yucA12 SER 13 HA -0.08 0.26 0.87 -0.75 4.49 4.79 2yucA12 SER 13 HB2 -0.27 -0.02 0.13 -0.04 3.95 3.75 2yucA12 SER 13 HB3 -0.15 0.02 0.17 -0.04 3.93 3.93 2yucA12 PHE 14 H 0.08 0.10 -0.21 -0.55 8.34 7.76 2yucA12 PHE 14 HA -0.01 0.23 0.87 -0.75 4.62 4.96 2yucA12 PHE 14 HB2 -0.01 -0.00 -0.01 -0.04 3.15 3.09 2yucA12 PHE 14 HB3 -0.01 -0.01 0.10 -0.04 3.06 3.10 2yucA12 PHE 14 HD2 -0.01 -0.03 0.03 -0.04 7.28 7.23 2yucA12 PHE 14 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.35 2yucA12 PHE 14 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 2yucA12 ASN 15 H 0.24 0.11 0.11 -0.55 8.53 8.45 2yucA12 ASN 15 HA 0.06 0.09 0.47 -0.75 4.76 4.62 2yucA12 ASN 15 HB2 0.05 -0.03 0.20 -0.04 2.88 3.06 2yucA12 ASN 15 HB3 0.04 0.05 0.05 -0.04 2.79 2.88 2yucA12 ASN 15 HD21 0.04 -0.01 0.05 -0.04 7.03 7.07 2yucA12 ASN 15 HD22 0.05 0.02 0.04 -0.04 7.74 7.81 2yucA12 VAL 16 H 0.03 0.26 0.26 -0.55 8.24 8.24 2yucA12 VAL 16 HA 0.01 0.05 0.74 -0.75 4.13 4.18 2yucA12 VAL 16 HB -0.00 -0.18 -0.19 -0.04 2.12 1.71 2yucA12 VAL 16 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.65 2yucA12 VAL 16 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 2yucA12 ILE 17 H -0.01 0.04 0.05 -0.55 8.25 7.78 2yucA12 ILE 17 HA -0.01 0.27 0.90 -0.75 4.18 4.59 2yucA12 ILE 17 HB -0.01 0.18 0.00 -0.04 1.89 2.02 2yucA12 ILE 17 HG12 -0.01 -0.19 -0.11 -0.04 1.49 1.14 2yucA12 ILE 17 HG13 -0.01 -0.02 -0.12 -0.04 1.21 1.02 2yucA12 ILE 17 HG23 -0.00 0.04 -0.11 -0.04 0.93 0.82 2yucA12 ILE 17 HD13 -0.00 0.02 -0.10 -0.04 0.88 0.76 2yucA12 PRO 18 HA -0.03 0.03 0.40 -0.51 4.44 4.33 2yucA12 PRO 18 HB2 -0.01 0.14 -0.06 -0.04 2.28 2.31 2yucA12 PRO 18 HB3 -0.01 0.02 0.05 -0.04 2.02 2.03 2yucA12 PRO 18 HG2 -0.00 0.04 0.00 -0.04 2.03 2.03 2yucA12 PRO 18 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 2yucA12 PRO 18 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 2yucA12 PRO 18 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 2yucA12 CYS 19 H -0.03 0.25 0.23 -0.55 8.50 8.40 2yucA12 CYS 19 HA -0.00 0.09 0.59 -0.75 4.58 4.50 2yucA12 CYS 19 HB2 -0.07 0.26 0.28 -0.04 2.97 3.40 2yucA12 CYS 19 HB3 0.03 0.02 0.28 -0.04 2.97 3.26 2yucA12 PRO 20 HA 0.01 0.14 0.42 -0.51 4.44 4.51 2yucA12 PRO 20 HB2 0.02 0.07 -0.00 -0.04 2.28 2.32 2yucA12 PRO 20 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2yucA12 PRO 20 HG2 0.04 0.03 0.07 -0.04 2.03 2.12 2yucA12 PRO 20 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2yucA12 PRO 20 HD2 0.07 0.04 0.27 -0.04 3.68 4.02 2yucA12 PRO 20 HD3 0.02 0.23 0.26 -0.04 3.65 4.12 2yucA12 ASN 21 H 0.05 0.06 -0.23 -0.55 8.53 7.86 2yucA12 ASN 21 HA 0.02 0.16 0.37 -0.75 4.76 4.55 2yucA12 ASN 21 HB2 0.06 -0.13 -0.07 -0.04 2.88 2.70 2yucA12 ASN 21 HB3 0.01 0.14 -0.07 -0.04 2.79 2.83 2yucA12 ASN 21 HD21 -0.02 -0.01 -0.20 -0.04 7.03 6.76 2yucA12 ASN 21 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 2yucA12 ARG 22 H 0.02 0.20 -0.72 -0.55 8.46 7.41 2yucA12 ARG 22 HA 0.01 0.06 0.20 -0.75 4.34 3.86 2yucA12 ARG 22 HB2 0.00 -0.07 0.11 -0.04 1.90 1.90 2yucA12 ARG 22 HB3 0.01 0.07 -0.45 -0.04 1.80 1.38 2yucA12 ARG 22 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.54 2yucA12 ARG 22 HG3 0.00 -0.12 0.14 -0.04 1.67 1.65 2yucA12 ARG 22 HD2 0.00 0.17 0.09 -0.04 3.22 3.45 2yucA12 ARG 22 HD3 -0.00 -0.09 0.04 -0.04 3.22 3.13 2yucA12 CYS 23 H 0.04 -0.04 -0.15 -0.55 8.50 7.79 2yucA12 CYS 23 HA 0.02 0.28 0.78 -0.75 4.58 4.90 2yucA12 CYS 23 HB2 0.04 0.02 0.02 -0.04 2.97 3.01 2yucA12 CYS 23 HB3 0.05 -0.02 -0.10 -0.04 2.97 2.86 2yucA12 PRO 24 HA -0.00 0.07 0.36 -0.51 4.44 4.36 2yucA12 PRO 24 HB2 -0.00 0.02 0.23 -0.04 2.28 2.49 2yucA12 PRO 24 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2yucA12 PRO 24 HG2 0.00 0.01 0.08 -0.04 2.03 2.09 2yucA12 PRO 24 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2yucA12 PRO 24 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 2yucA12 PRO 24 HD3 0.00 0.24 0.20 -0.04 3.65 4.06 2yucA12 MET 25 H -0.01 0.72 0.20 -0.55 8.47 8.83 2yucA12 MET 25 HA -0.03 0.09 0.62 -0.75 4.52 4.44 2yucA12 MET 25 HB2 0.05 -0.11 -0.23 -0.04 2.15 1.82 2yucA12 MET 25 HB3 -0.08 0.02 -0.10 -0.04 2.03 1.82 2yucA12 MET 25 HG2 0.01 0.32 0.15 -0.04 2.63 3.06 2yucA12 MET 25 HG3 0.05 -0.06 -0.09 -0.04 2.56 2.43 2yucA12 MET 25 HE3 0.05 -0.00 -0.05 -0.04 2.10 2.06 2yucA12 LYS 26 H -0.06 0.22 0.14 -0.55 8.42 8.16 2yucA12 LYS 26 HA -0.11 0.16 1.00 -0.75 4.32 4.62 2yucA12 LYS 26 HB2 -0.03 0.03 -0.06 -0.04 1.87 1.76 2yucA12 LYS 26 HB3 -0.04 0.11 -0.23 -0.04 1.79 1.59 2yucA12 LYS 26 HG2 -0.04 -0.08 -0.34 -0.04 1.46 0.96 2yucA12 LYS 26 HG3 -0.03 0.04 -0.11 -0.04 1.46 1.31 2yucA12 LYS 26 HD2 -0.02 0.05 -0.22 -0.04 1.69 1.46 2yucA12 LYS 26 HD3 -0.02 -0.07 -0.59 -0.04 1.68 0.96 2yucA12 LYS 26 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.88 2yucA12 LYS 26 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.80 2yucA12 LEU 27 H -0.11 0.21 0.13 -0.55 8.37 8.06 2yucA12 LEU 27 HA -0.06 0.25 0.97 -0.75 4.35 4.75 2yucA12 LEU 27 HB2 -0.07 -0.15 0.01 -0.04 1.64 1.39 2yucA12 LEU 27 HB3 -0.06 0.04 -0.00 -0.04 1.64 1.58 2yucA12 LEU 27 HG -0.26 0.08 -0.10 -0.04 1.64 1.31 2yucA12 LEU 27 HD13 -0.33 0.09 -0.53 -0.04 0.93 0.13 2yucA12 LEU 27 HD23 -0.40 -0.02 -0.01 -0.04 0.89 0.43 2yucA12 SER 28 H -0.04 0.27 0.21 -0.55 8.46 8.35 2yucA12 SER 28 HA -0.01 0.04 0.43 -0.75 4.49 4.19 2yucA12 SER 28 HB2 -0.00 0.34 0.46 -0.04 3.95 4.71 2yucA12 SER 28 HB3 -0.01 -0.11 -0.27 -0.04 3.93 3.51 2yucA12 ARG 29 H -0.00 0.29 0.17 -0.55 8.46 8.36 2yucA12 ARG 29 HA 0.00 0.15 0.55 -0.75 4.34 4.29 2yucA12 ARG 29 HB2 -0.00 0.02 0.12 -0.04 1.90 2.00 2yucA12 ARG 29 HB3 0.00 0.06 0.20 -0.04 1.80 2.02 2yucA12 ARG 29 HG2 0.00 0.05 0.04 -0.04 1.67 1.72 2yucA12 ARG 29 HG3 -0.00 -0.09 -0.01 -0.04 1.67 1.53 2yucA12 ARG 29 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 2yucA12 ARG 29 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 2yucA12 ARG 30 H -0.00 -0.14 -0.75 -0.55 8.46 7.01 2yucA12 ARG 30 HA 0.01 0.30 0.95 -0.75 4.34 4.85 2yucA12 ARG 30 HB2 -0.01 -0.00 -0.07 -0.04 1.90 1.78 2yucA12 ARG 30 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.74 2yucA12 ARG 30 HG2 0.01 0.01 -0.04 -0.04 1.67 1.60 2yucA12 ARG 30 HG3 -0.00 0.05 0.04 -0.04 1.67 1.72 2yucA12 ARG 30 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 2yucA12 ARG 30 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2yucA12 ASP 31 H 0.00 0.01 -0.05 -0.55 8.40 7.82 2yucA12 ASP 31 HA 0.03 0.20 0.61 -0.75 4.63 4.72 2yucA12 ASP 31 HB2 0.00 -0.03 -0.04 -0.04 2.71 2.61 2yucA12 ASP 31 HB3 0.03 0.06 0.07 -0.04 2.70 2.82 2yucA12 LEU 32 H 0.02 0.09 -0.56 -0.55 8.37 7.37 2yucA12 LEU 32 HA 0.03 0.02 0.46 -0.75 4.35 4.11 2yucA12 LEU 32 HB2 0.01 0.19 0.20 -0.04 1.64 2.00 2yucA12 LEU 32 HB3 0.02 0.07 0.01 -0.04 1.64 1.69 2yucA12 LEU 32 HG 0.03 -0.03 -0.00 -0.04 1.64 1.59 2yucA12 LEU 32 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 2yucA12 LEU 32 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 2yucA12 PRO 33 HA 0.04 0.11 0.42 -0.51 4.44 4.49 2yucA12 PRO 33 HB2 0.03 0.05 -0.03 -0.04 2.28 2.29 2yucA12 PRO 33 HB3 0.02 0.05 0.07 -0.04 2.02 2.13 2yucA12 PRO 33 HG2 0.03 0.09 -0.00 -0.04 2.03 2.11 2yucA12 PRO 33 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 2yucA12 PRO 33 HD2 0.03 0.02 -0.38 -0.04 3.68 3.31 2yucA12 PRO 33 HD3 0.02 0.15 -0.01 -0.04 3.65 3.77 2yucA12 ALA 34 H 0.06 0.16 -0.67 -0.55 8.40 7.41 2yucA12 ALA 34 HA 0.10 0.15 0.68 -0.75 4.34 4.51 2yucA12 ALA 34 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 2yucA12 HIS 35 H 0.13 0.25 -0.50 -0.55 8.41 7.75 2yucA12 HIS 35 HA -0.02 0.16 0.85 -0.75 4.63 4.87 2yucA12 HIS 35 HB2 -0.01 0.08 0.02 -0.04 3.26 3.31 2yucA12 HIS 35 HB3 0.00 0.12 0.19 -0.04 3.20 3.47 2yucA12 HIS 35 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.89 2yucA12 HIS 35 HE1 -0.01 -0.08 -0.02 -0.04 7.75 7.59 2yucA12 LEU 36 H 0.08 0.34 0.06 -0.55 8.37 8.31 2yucA12 LEU 36 HA -0.11 0.07 0.46 -0.75 4.35 4.02 2yucA12 LEU 36 HB2 0.02 0.07 0.01 -0.04 1.64 1.69 2yucA12 LEU 36 HB3 0.01 0.04 0.13 -0.04 1.64 1.77 2yucA12 LEU 36 HG 0.08 0.27 0.19 -0.04 1.64 2.14 2yucA12 LEU 36 HD13 0.04 0.00 0.00 -0.04 0.93 0.93 2yucA12 LEU 36 HD23 0.18 -0.03 0.01 -0.04 0.89 1.01 2yucA12 GLN 37 H 0.03 -0.04 -0.77 -0.55 8.47 7.14 2yucA12 GLN 37 HA 0.02 0.21 0.61 -0.75 4.36 4.45 2yucA12 GLN 37 HB2 0.05 0.14 0.06 -0.04 2.15 2.36 2yucA12 GLN 37 HB3 0.18 -0.07 0.02 -0.04 2.02 2.11 2yucA12 GLN 37 HG2 0.03 -0.08 -0.27 -0.04 2.40 2.04 2yucA12 GLN 37 HG3 -0.01 0.03 -0.04 -0.04 2.39 2.34 2yucA12 GLN 37 HE21 -0.16 -0.04 -0.04 -0.04 6.97 6.69 2yucA12 GLN 37 HE22 -0.11 0.02 -0.01 -0.04 7.69 7.54 2yucA12 HIS 38 H 0.20 0.18 -0.08 -0.55 8.41 8.16 2yucA12 HIS 38 HA -0.03 0.17 0.72 -0.75 4.63 4.74 2yucA12 HIS 38 HB2 0.01 -0.19 0.35 -0.04 3.26 3.40 2yucA12 HIS 38 HB3 0.00 0.06 0.00 -0.04 3.20 3.22 2yucA12 HIS 38 HD2 0.02 -0.07 0.08 -0.04 6.97 6.96 2yucA12 HIS 38 HE1 0.02 0.05 0.02 -0.04 7.75 7.79 2yucA12 ASP 39 H -0.16 0.27 0.05 -0.55 8.40 8.01 2yucA12 ASP 39 HA -0.18 0.17 0.86 -0.75 4.63 4.72 2yucA12 ASP 39 HB2 -0.16 0.11 0.22 -0.04 2.71 2.84 2yucA12 ASP 39 HB3 0.05 -0.05 0.20 -0.04 2.70 2.86 2yucA12 CYS 40 H -0.28 -0.04 0.05 -0.55 8.50 7.68 2yucA12 CYS 40 HA -0.62 0.19 0.85 -0.75 4.58 4.25 2yucA12 CYS 40 HB2 -0.60 0.03 -0.23 -0.04 2.97 2.14 2yucA12 CYS 40 HB3 -0.20 0.02 0.04 -0.04 2.97 2.79 2yucA12 PRO 41 HA -0.04 0.14 0.38 -0.51 4.44 4.42 2yucA12 PRO 41 HB2 -0.01 0.07 -0.04 -0.04 2.28 2.25 2yucA12 PRO 41 HB3 -0.00 0.07 0.04 -0.04 2.02 2.08 2yucA12 PRO 41 HG2 0.03 -0.09 0.07 -0.04 2.03 2.00 2yucA12 PRO 41 HG3 0.05 0.12 -0.01 -0.04 2.03 2.15 2yucA12 PRO 41 HD2 0.09 0.05 0.17 -0.04 3.68 3.95 2yucA12 PRO 41 HD3 0.08 0.29 0.15 -0.04 3.65 4.12 2yucA12 LYS 42 H -0.00 0.14 -0.08 -0.55 8.42 7.92 2yucA12 LYS 42 HA -0.02 0.14 0.53 -0.75 4.32 4.21 2yucA12 LYS 42 HB2 0.01 -0.02 -0.10 -0.04 1.87 1.72 2yucA12 LYS 42 HB3 -0.01 0.09 0.09 -0.04 1.79 1.92 2yucA12 LYS 42 HG2 0.00 -0.13 -0.04 -0.04 1.46 1.26 2yucA12 LYS 42 HG3 0.01 0.04 -0.10 -0.04 1.46 1.37 2yucA12 LYS 42 HD2 -0.00 0.07 -0.02 -0.04 1.69 1.70 2yucA12 LYS 42 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2yucA12 LYS 42 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.87 2yucA12 LYS 42 HE3 -0.00 0.07 0.02 -0.04 2.99 3.04 2yucA12 ARG 43 H -0.05 0.22 -1.25 -0.55 8.46 6.83 2yucA12 ARG 43 HA -0.04 0.01 0.23 -0.75 4.34 3.78 2yucA12 ARG 43 HB2 -0.05 0.05 -0.05 -0.04 1.90 1.80 2yucA12 ARG 43 HB3 -0.08 -0.07 -0.01 -0.04 1.80 1.60 2yucA12 ARG 43 HG2 -0.04 0.03 -0.04 -0.04 1.67 1.58 2yucA12 ARG 43 HG3 -0.03 -0.08 -0.14 -0.04 1.67 1.37 2yucA12 ARG 43 HD2 -0.05 -0.15 0.02 -0.04 3.22 2.99 2yucA12 ARG 43 HD3 -0.02 0.01 0.07 -0.04 3.22 3.24 2yucA12 ARG 44 H -0.03 0.01 -0.71 -0.55 8.46 7.18 2yucA12 ARG 44 HA -0.03 -0.06 0.23 -0.75 4.34 3.73 2yucA12 ARG 44 HB2 -0.02 0.22 -0.34 -0.04 1.90 1.71 2yucA12 ARG 44 HB3 -0.03 -0.06 0.27 -0.04 1.80 1.95 2yucA12 ARG 44 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 2yucA12 ARG 44 HG3 -0.02 -0.08 0.01 -0.04 1.67 1.54 2yucA12 ARG 44 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.10 2yucA12 ARG 44 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2yucA12 LEU 45 H -0.03 0.10 -0.07 -0.55 8.37 7.82 2yucA12 LEU 45 HA -0.07 0.14 0.73 -0.75 4.35 4.40 2yucA12 LEU 45 HB2 -0.06 -0.01 -0.10 -0.04 1.64 1.43 2yucA12 LEU 45 HB3 -0.13 -0.01 -0.06 -0.04 1.64 1.39 2yucA12 LEU 45 HG -0.11 0.22 -0.33 -0.04 1.64 1.38 2yucA12 LEU 45 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.61 2yucA12 LEU 45 HD23 -0.28 -0.00 0.06 -0.04 0.89 0.62 2yucA12 LYS 46 H 0.01 0.20 0.02 -0.55 8.42 8.09 2yucA12 LYS 46 HA 0.07 0.15 0.60 -0.75 4.32 4.39 2yucA12 LYS 46 HB2 0.01 0.01 -0.09 -0.04 1.87 1.76 2yucA12 LYS 46 HB3 0.03 0.06 -0.20 -0.04 1.79 1.64 2yucA12 LYS 46 HG2 0.02 0.13 -0.22 -0.04 1.46 1.34 2yucA12 LYS 46 HG3 0.03 -0.28 -0.24 -0.04 1.46 0.93 2yucA12 LYS 46 HD2 -0.03 -0.06 -0.14 -0.04 1.69 1.42 2yucA12 LYS 46 HD3 -0.01 0.04 -0.13 -0.04 1.68 1.53 2yucA12 LYS 46 HE2 -0.01 0.06 -0.10 -0.04 2.99 2.90 2yucA12 LYS 46 HE3 -0.02 0.29 -0.52 -0.04 2.99 2.71 2yucA12 CYS 47 H 0.12 0.03 0.01 -0.55 8.50 8.12 2yucA12 CYS 47 HA -0.16 0.22 0.73 -0.75 4.58 4.61 2yucA12 CYS 47 HB2 0.24 0.24 0.12 -0.04 2.97 3.53 2yucA12 CYS 47 HB3 0.17 -0.34 0.32 -0.04 2.97 3.07 2yucA12 GLU 48 H -0.26 0.29 0.16 -0.55 8.60 8.24 2yucA12 GLU 48 HA 0.03 0.08 0.25 -0.75 4.29 3.91 2yucA12 GLU 48 HB2 0.24 0.04 -0.02 -0.04 2.09 2.31 2yucA12 GLU 48 HB3 0.11 0.02 0.10 -0.04 1.99 2.18 2yucA12 GLU 48 HG2 0.11 0.01 0.04 -0.04 2.34 2.47 2yucA12 GLU 48 HG3 0.06 0.03 0.07 -0.04 2.34 2.45 2yucA12 PHE 49 H -0.50 -0.20 -0.80 -0.55 8.34 6.29 2yucA12 PHE 49 HA 0.01 0.18 0.65 -0.75 4.62 4.70 2yucA12 PHE 49 HB2 -0.02 -0.15 0.05 -0.04 3.15 2.99 2yucA12 PHE 49 HB3 -0.05 0.12 0.10 -0.04 3.06 3.20 2yucA12 PHE 49 HD2 -0.13 0.04 -0.19 -0.04 7.28 6.96 2yucA12 PHE 49 HE2 -0.17 0.01 0.03 -0.04 7.38 7.21 2yucA12 PHE 49 HZ -0.21 0.02 0.05 -0.04 7.32 7.14 2yucA12 CYS 50 H 0.17 -0.14 0.04 -0.55 8.50 8.02 2yucA12 CYS 50 HA 0.12 0.26 0.75 -0.75 4.58 4.95 2yucA12 CYS 50 HB2 0.15 0.05 -0.01 -0.04 2.97 3.11 2yucA12 CYS 50 HB3 0.18 -0.15 0.04 -0.04 2.97 3.00 2yucA12 GLY 51 H 0.10 -0.10 0.17 -0.55 8.43 8.05 2yucA12 GLY 51 HA2 0.04 0.00 0.26 -0.51 4.01 3.81 2yucA12 GLY 51 HA3 0.05 0.20 0.72 -0.51 4.01 4.46 2yucA12 CYS 52 H 0.11 -0.03 0.18 -0.55 8.50 8.20 2yucA12 CYS 52 HA -0.08 0.13 0.78 -0.75 4.58 4.66 2yucA12 CYS 52 HB2 -0.04 -0.08 0.02 -0.04 2.97 2.83 2yucA12 CYS 52 HB3 -0.32 0.10 0.01 -0.04 2.97 2.71 2yucA12 ASP 53 H -0.13 0.12 0.11 -0.55 8.40 7.95 2yucA12 ASP 53 HA -0.05 0.10 0.40 -0.75 4.63 4.32 2yucA12 ASP 53 HB2 -0.10 0.10 0.06 -0.04 2.71 2.72 2yucA12 ASP 53 HB3 -0.08 -0.03 0.12 -0.04 2.70 2.67 2yucA12 PHE 54 H 0.05 0.48 0.38 -0.55 8.34 8.70 2yucA12 PHE 54 HA -0.07 0.11 0.69 -0.75 4.62 4.60 2yucA12 PHE 54 HB2 0.02 0.01 -0.00 -0.04 3.15 3.14 2yucA12 PHE 54 HB3 -0.01 -0.16 0.15 -0.04 3.06 3.00 2yucA12 PHE 54 HD2 -0.17 -0.14 0.04 -0.04 7.28 6.97 2yucA12 PHE 54 HE2 -0.18 -0.09 0.03 -0.04 7.38 7.10 2yucA12 PHE 54 HZ -0.25 -0.01 0.00 -0.04 7.32 7.03 2yucA12 SER 55 H 0.28 0.06 0.14 -0.55 8.46 8.39 2yucA12 SER 55 HA 0.07 0.30 0.77 -0.75 4.49 4.87 2yucA12 SER 55 HB2 0.13 -0.19 0.06 -0.04 3.95 3.91 2yucA12 SER 55 HB3 0.07 0.16 0.17 -0.04 3.93 4.29 2yucA12 GLY 56 H 0.16 0.13 0.27 -0.55 8.43 8.43 2yucA12 GLY 56 HA2 0.05 0.23 0.58 -0.51 4.01 4.37 2yucA12 GLY 56 HA3 0.08 0.15 0.41 -0.51 4.01 4.13 2yucA12 GLU 57 H 0.05 0.17 0.12 -0.55 8.60 8.40 2yucA12 GLU 57 HA 0.00 0.10 0.34 -0.75 4.29 3.98 2yucA12 GLU 57 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 2yucA12 GLU 57 HB3 -0.15 0.00 0.15 -0.04 1.99 1.95 2yucA12 GLU 57 HG2 0.19 0.05 -0.02 -0.04 2.34 2.53 2yucA12 GLU 57 HG3 0.15 -0.09 -0.18 -0.04 2.34 2.17 2yucA12 ALA 58 H 0.12 -0.08 -0.96 -0.55 8.40 6.94 2yucA12 ALA 58 HA 0.05 0.16 0.58 -0.75 4.34 4.38 2yucA12 ALA 58 HB3 0.09 0.01 -0.01 -0.04 1.41 1.46 2yucA12 TYR 59 H 0.17 0.28 -0.18 -0.55 8.29 8.01 2yucA12 TYR 59 HA -0.18 -0.03 0.28 -0.75 4.56 3.88 2yucA12 TYR 59 HB2 0.03 0.03 0.08 -0.04 3.06 3.16 2yucA12 TYR 59 HB3 0.01 0.12 0.24 -0.04 2.98 3.31 2yucA12 TYR 59 HD2 -0.00 -0.00 -0.29 -0.04 7.15 6.82 2yucA12 TYR 59 HE2 -0.06 0.06 -0.01 -0.04 6.85 6.81 2yucA12 GLU 60 H 0.14 0.17 -1.00 -0.55 8.60 7.36 2yucA12 GLU 60 HA 0.00 0.12 0.66 -0.75 4.29 4.32 2yucA12 GLU 60 HB2 0.08 0.05 0.04 -0.04 2.09 2.22 2yucA12 GLU 60 HB3 0.05 -0.01 -0.03 -0.04 1.99 1.97 2yucA12 GLU 60 HG2 0.29 0.03 -0.09 -0.04 2.34 2.52 2yucA12 GLU 60 HG3 0.10 -0.02 -0.04 -0.04 2.34 2.34 2yucA12 SER 61 H 0.03 0.33 0.10 -0.55 8.46 8.37 2yucA12 SER 61 HA -0.01 0.04 0.49 -0.75 4.49 4.25 2yucA12 SER 61 HB2 0.00 -0.04 0.20 -0.04 3.95 4.07 2yucA12 SER 61 HB3 0.01 0.02 0.21 -0.04 3.93 4.12 2yucA12 HIS 62 H -0.02 0.43 -0.88 -0.55 8.41 7.40 2yucA12 HIS 62 HA -0.14 0.10 0.64 -0.75 4.63 4.48 2yucA12 HIS 62 HB2 -0.38 -0.04 -0.13 -0.04 3.26 2.67 2yucA12 HIS 62 HB3 -0.45 0.10 -0.29 -0.04 3.20 2.52 2yucA12 HIS 62 HD2 -0.23 0.09 -0.05 -0.04 6.97 6.73 2yucA12 HIS 62 HE1 -0.03 -0.14 0.03 -0.04 7.75 7.57 2yucA12 GLU 63 H -0.09 0.51 -0.25 -0.55 8.60 8.23 2yucA12 GLU 63 HA 0.05 0.04 0.49 -0.75 4.29 4.11 2yucA12 GLU 63 HB2 -0.14 -0.05 0.13 -0.04 2.09 1.99 2yucA12 GLU 63 HB3 0.04 0.19 0.24 -0.04 1.99 2.42 2yucA12 GLU 63 HG2 -0.08 -0.09 0.02 -0.04 2.34 2.15 2yucA12 GLU 63 HG3 -0.16 -0.02 -0.30 -0.04 2.34 1.82 2yucA12 GLY 64 H -0.11 0.13 -0.27 -0.55 8.43 7.63 2yucA12 GLY 64 HA2 -0.12 0.15 0.57 -0.51 4.01 4.10 2yucA12 GLY 64 HA3 -0.08 0.02 0.24 -0.51 4.01 3.68 2yucA12 MET 65 H -0.13 0.05 -0.26 -0.55 8.47 7.58 2yucA12 MET 65 HA -0.05 0.16 0.62 -0.75 4.52 4.49 2yucA12 MET 65 HB2 -0.03 -0.05 -0.02 -0.04 2.15 2.02 2yucA12 MET 65 HB3 -0.00 0.03 -0.08 -0.04 2.03 1.93 2yucA12 MET 65 HG2 -0.00 -0.02 0.01 -0.04 2.63 2.58 2yucA12 MET 65 HG3 0.02 -0.07 -0.31 -0.04 2.56 2.16 2yucA12 MET 65 HE3 0.03 -0.05 0.06 -0.04 2.10 2.09 2yucA12 CYS 66 H -0.32 0.04 -0.51 -0.55 8.50 7.16 2yucA12 CYS 66 HA -0.40 -0.01 0.32 -0.75 4.58 3.75 2yucA12 CYS 66 HB2 -0.45 0.18 0.17 -0.04 2.97 2.83 2yucA12 CYS 66 HB3 -0.13 0.03 -0.10 -0.04 2.97 2.73 2yucA12 PRO 67 HA 0.05 0.15 0.48 -0.51 4.44 4.61 2yucA12 PRO 67 HB2 0.08 0.02 -0.01 -0.04 2.28 2.33 2yucA12 PRO 67 HB3 0.10 0.04 0.12 -0.04 2.02 2.25 2yucA12 PRO 67 HG2 0.18 -0.02 0.06 -0.04 2.03 2.20 2yucA12 PRO 67 HG3 0.22 0.04 0.06 -0.04 2.03 2.31 2yucA12 PRO 67 HD2 0.29 -0.01 0.18 -0.04 3.68 4.11 2yucA12 PRO 67 HD3 0.33 0.19 0.15 -0.04 3.65 4.28 2yucA12 GLN 68 H 0.09 0.06 -0.29 -0.55 8.47 7.79 2yucA12 GLN 68 HA 0.04 0.23 0.81 -0.75 4.36 4.69 2yucA12 GLN 68 HB2 0.09 -0.10 0.06 -0.04 2.15 2.16 2yucA12 GLN 68 HB3 0.07 0.09 0.04 -0.04 2.02 2.18 2yucA12 GLN 68 HG2 0.05 0.04 -0.30 -0.04 2.40 2.15 2yucA12 GLN 68 HG3 0.05 -0.01 -0.04 -0.04 2.39 2.35 2yucA12 GLN 68 HE21 0.04 0.00 -0.02 -0.04 6.97 6.95 2yucA12 GLN 68 HE22 0.02 -0.07 -0.01 -0.04 7.69 7.59 2yucA12 GLU 69 H -0.00 0.29 -0.20 -0.55 8.60 8.15 2yucA12 GLU 69 HA 0.00 0.04 0.52 -0.75 4.29 4.09 2yucA12 GLU 69 HB2 -0.12 0.09 0.01 -0.04 2.09 2.03 2yucA12 GLU 69 HB3 -0.07 0.03 0.01 -0.04 1.99 1.92 2yucA12 GLU 69 HG2 -0.12 -0.04 -0.27 -0.04 2.34 1.86 2yucA12 GLU 69 HG3 -0.28 -0.05 0.08 -0.04 2.34 2.05 2yucA12 SER 70 H -0.01 0.14 -0.10 -0.55 8.46 7.94 2yucA12 SER 70 HA -0.01 0.15 0.66 -0.75 4.49 4.53 2yucA12 SER 70 HB2 -0.04 0.08 -0.11 -0.04 3.95 3.83 2yucA12 SER 70 HB3 -0.03 -0.04 -0.08 -0.04 3.93 3.75 2yucA12 SER 71 H 0.00 0.17 0.12 -0.55 8.46 8.21 2yucA12 SER 71 HA 0.01 0.19 0.86 -0.75 4.49 4.80 2yucA12 SER 71 HB2 0.01 0.00 0.03 -0.04 3.95 3.96 2yucA12 SER 71 HB3 0.02 0.07 -0.00 -0.04 3.93 3.97 2yucA12 GLY 72 H 0.01 0.27 0.13 -0.55 8.43 8.29 2yucA12 GLY 72 HA2 0.00 0.18 0.57 -0.51 4.01 4.25 2yucA12 GLY 72 HA3 -0.00 -0.00 0.28 -0.51 4.01 3.78 2yucA12 PRO 73 HA 0.00 0.12 0.44 -0.51 4.44 4.50 2yucA12 PRO 73 HB2 0.00 0.07 0.01 -0.04 2.28 2.32 2yucA12 PRO 73 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2yucA12 PRO 73 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2yucA12 PRO 73 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2yucA12 PRO 73 HD2 0.00 0.11 0.25 -0.04 3.68 4.00 2yucA12 PRO 73 HD3 0.00 0.18 0.16 -0.04 3.65 3.95 2yucA12 SER 74 H 0.00 0.04 -0.22 -0.55 8.46 7.73 2yucA12 SER 74 HA 0.00 0.18 0.58 -0.75 4.49 4.50 2yucA12 SER 74 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.92 2yucA12 SER 74 HB3 -0.00 0.07 -0.04 -0.04 3.93 3.92 2yucA12 SER 75 H 0.00 -0.04 -0.11 -0.55 8.46 7.77 2yucA12 SER 75 HA 0.00 0.15 0.51 -0.75 4.49 4.40 2yucA12 SER 75 HB2 0.00 -0.06 0.01 -0.04 3.95 3.86 2yucA12 SER 75 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 2yucA12 GLY 76 H 0.00 -0.05 -0.65 -0.55 8.43 7.19 2yucA12 GLY 76 HA2 0.01 0.02 0.17 -0.51 4.01 3.71 2yucA12 GLY 76 HA3 0.01 0.03 0.15 -0.51 4.01 3.69