============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 23 1.000 0.248 -2.713 1.313 -99.200 -91.000 TYR 36 0.840 7.878 8.648 -8.207 -99.200 -91.000 PHE 59 1.000 9.378 7.092 1.714 -99.200 -91.000 TYR 60 0.840 6.312 5.837 -2.378 -99.200 -91.000 TYR 64 0.840 4.314 6.853 -7.407 -99.200 -91.000 HIS 90 0.900 -10.633 9.862 -11.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ucpA12 MET 1 HA 0.03 -0.04 0.23 -0.75 4.52 3.98 1ucpA12 MET 1 HB2 0.03 0.01 0.08 -0.04 2.15 2.23 1ucpA12 MET 1 HB3 0.03 -0.00 -0.03 -0.04 2.03 1.99 1ucpA12 MET 1 HG2 0.02 0.04 0.03 -0.04 2.63 2.68 1ucpA12 MET 1 HG3 0.02 -0.05 0.05 -0.04 2.56 2.54 1ucpA12 MET 1 HE3 0.02 0.01 0.03 -0.04 2.10 2.11 1ucpA12 GLY 2 H 0.02 0.11 0.10 -0.55 8.43 8.12 1ucpA12 GLY 2 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 1ucpA12 GLY 2 HA3 0.02 0.06 0.18 -0.51 4.01 3.76 1ucpA12 ARG 3 H 0.02 0.23 0.18 -0.55 8.46 8.34 1ucpA12 ARG 3 HA 0.01 -0.05 0.26 -0.75 4.34 3.81 1ucpA12 ARG 3 HB2 0.02 0.16 0.07 -0.04 1.90 2.11 1ucpA12 ARG 3 HB3 0.02 -0.05 -0.32 -0.04 1.80 1.40 1ucpA12 ARG 3 HG2 0.01 0.14 0.04 -0.04 1.67 1.82 1ucpA12 ARG 3 HG3 0.01 -0.13 0.05 -0.04 1.67 1.56 1ucpA12 ARG 3 HD2 0.01 0.16 0.07 -0.04 3.22 3.42 1ucpA12 ARG 3 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 1ucpA12 ALA 4 H 0.03 0.39 -0.31 -0.55 8.40 7.96 1ucpA12 ALA 4 HA 0.03 0.04 0.46 -0.75 4.34 4.12 1ucpA12 ALA 4 HB3 0.04 0.05 0.02 -0.04 1.41 1.48 1ucpA12 ARG 5 H 0.03 0.49 -0.15 -0.55 8.46 8.28 1ucpA12 ARG 5 HA 0.04 0.06 0.43 -0.75 4.34 4.11 1ucpA12 ARG 5 HB2 0.03 0.04 0.00 -0.04 1.90 1.92 1ucpA12 ARG 5 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.73 1ucpA12 ARG 5 HG2 0.05 0.01 -0.07 -0.04 1.67 1.61 1ucpA12 ARG 5 HG3 0.04 0.07 -0.07 -0.04 1.67 1.67 1ucpA12 ARG 5 HD2 0.04 -0.01 -0.09 -0.04 3.22 3.12 1ucpA12 ARG 5 HD3 0.04 0.04 -0.04 -0.04 3.22 3.21 1ucpA12 ASP 6 H 0.02 0.37 -0.20 -0.55 8.40 8.04 1ucpA12 ASP 6 HA 0.01 0.03 0.34 -0.75 4.63 4.25 1ucpA12 ASP 6 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 1ucpA12 ASP 6 HB3 0.01 0.01 -0.04 -0.04 2.70 2.63 1ucpA12 ALA 7 H 0.01 0.70 -0.14 -0.55 8.40 8.41 1ucpA12 ALA 7 HA -0.01 -0.00 0.29 -0.75 4.34 3.87 1ucpA12 ALA 7 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1ucpA12 ILE 8 H 0.01 0.55 -0.13 -0.55 8.25 8.14 1ucpA12 ILE 8 HA -0.02 0.04 0.60 -0.75 4.18 4.04 1ucpA12 ILE 8 HB 0.04 0.03 0.15 -0.04 1.89 2.06 1ucpA12 ILE 8 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.43 1ucpA12 ILE 8 HG13 0.02 0.11 0.09 -0.04 1.21 1.39 1ucpA12 ILE 8 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 1ucpA12 ILE 8 HD13 0.06 -0.03 -0.19 -0.04 0.88 0.68 1ucpA12 LEU 9 H 0.01 0.60 -0.12 -0.55 8.37 8.32 1ucpA12 LEU 9 HA 0.01 -0.01 0.30 -0.75 4.35 3.89 1ucpA12 LEU 9 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 1ucpA12 LEU 9 HB3 0.01 0.16 0.21 -0.04 1.64 1.98 1ucpA12 LEU 9 HG 0.01 -0.02 -0.03 -0.04 1.64 1.57 1ucpA12 LEU 9 HD13 0.00 0.00 -0.18 -0.04 0.93 0.71 1ucpA12 LEU 9 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.72 1ucpA12 ASP 10 H -0.01 0.72 -0.07 -0.55 8.40 8.50 1ucpA12 ASP 10 HA -0.01 -0.02 0.36 -0.75 4.63 4.20 1ucpA12 ASP 10 HB2 -0.01 0.09 0.10 -0.04 2.71 2.84 1ucpA12 ASP 10 HB3 -0.02 -0.05 -0.06 -0.04 2.70 2.54 1ucpA12 ALA 11 H -0.03 0.46 -0.45 -0.55 8.40 7.82 1ucpA12 ALA 11 HA -0.06 -0.03 0.42 -0.75 4.34 3.91 1ucpA12 ALA 11 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 1ucpA12 LEU 12 H -0.06 0.59 -0.02 -0.55 8.37 8.33 1ucpA12 LEU 12 HA -0.11 -0.00 0.25 -0.75 4.35 3.73 1ucpA12 LEU 12 HB2 -0.00 0.02 0.12 -0.04 1.64 1.74 1ucpA12 LEU 12 HB3 0.00 -0.05 0.01 -0.04 1.64 1.57 1ucpA12 LEU 12 HG 0.08 -0.03 -0.00 -0.04 1.64 1.65 1ucpA12 LEU 12 HD13 -0.14 -0.02 -0.06 -0.04 0.93 0.67 1ucpA12 LEU 12 HD23 0.03 0.04 -0.01 -0.04 0.89 0.90 1ucpA12 GLU 13 H -0.02 0.51 -0.18 -0.55 8.60 8.37 1ucpA12 GLU 13 HA -0.01 -0.03 0.46 -0.75 4.29 3.96 1ucpA12 GLU 13 HB2 -0.01 0.11 0.14 -0.04 2.09 2.28 1ucpA12 GLU 13 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 1ucpA12 GLU 13 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.26 1ucpA12 GLU 13 HG3 -0.00 -0.04 -0.07 -0.04 2.34 2.18 1ucpA12 ASN 14 H -0.04 0.51 -0.20 -0.55 8.53 8.26 1ucpA12 ASN 14 HA -0.02 -0.01 0.58 -0.75 4.76 4.56 1ucpA12 ASN 14 HB2 -0.04 0.15 0.17 -0.04 2.88 3.11 1ucpA12 ASN 14 HB3 -0.04 -0.14 0.07 -0.04 2.79 2.65 1ucpA12 ASN 14 HD21 -0.02 0.60 0.11 -0.04 7.03 7.68 1ucpA12 ASN 14 HD22 -0.02 -0.11 -0.02 -0.04 7.74 7.55 1ucpA12 LEU 15 H -0.05 0.31 -0.40 -0.55 8.37 7.69 1ucpA12 LEU 15 HA -0.05 -0.03 0.65 -0.75 4.35 4.17 1ucpA12 LEU 15 HB2 -0.07 0.19 0.12 -0.04 1.64 1.84 1ucpA12 LEU 15 HB3 -0.06 -0.15 0.01 -0.04 1.64 1.40 1ucpA12 LEU 15 HG -0.15 0.23 -0.13 -0.04 1.64 1.54 1ucpA12 LEU 15 HD13 -0.35 -0.02 -0.15 -0.04 0.93 0.36 1ucpA12 LEU 15 HD23 -0.11 -0.04 -0.04 -0.04 0.89 0.66 1ucpA12 THR 16 H -0.02 -0.02 0.21 -0.55 8.28 7.89 1ucpA12 THR 16 HA -0.01 0.32 0.72 -0.75 4.39 4.67 1ucpA12 THR 16 HB -0.00 -0.02 0.19 -0.04 4.32 4.44 1ucpA12 THR 16 HG23 -0.01 0.07 0.04 -0.04 1.22 1.27 1ucpA12 ALA 17 H 0.00 0.23 0.19 -0.55 8.40 8.27 1ucpA12 ALA 17 HA 0.01 0.16 0.46 -0.75 4.34 4.22 1ucpA12 ALA 17 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1ucpA12 GLU 18 H 0.01 0.06 -0.18 -0.55 8.60 7.94 1ucpA12 GLU 18 HA 0.01 0.16 0.58 -0.75 4.29 4.28 1ucpA12 GLU 18 HB2 0.01 0.06 0.08 -0.04 2.09 2.19 1ucpA12 GLU 18 HB3 0.00 -0.06 0.11 -0.04 1.99 2.00 1ucpA12 GLU 18 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1ucpA12 GLU 18 HG3 0.01 0.01 -0.23 -0.04 2.34 2.09 1ucpA12 GLU 19 H 0.00 0.01 -0.11 -0.55 8.60 7.96 1ucpA12 GLU 19 HA 0.02 0.13 0.51 -0.75 4.29 4.19 1ucpA12 GLU 19 HB2 -0.02 -0.12 0.19 -0.04 2.09 2.10 1ucpA12 GLU 19 HB3 -0.02 0.07 0.08 -0.04 1.99 2.08 1ucpA12 GLU 19 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1ucpA12 GLU 19 HG3 -0.02 -0.03 0.11 -0.04 2.34 2.37 1ucpA12 LEU 20 H 0.02 0.67 -0.18 -0.55 8.37 8.33 1ucpA12 LEU 20 HA 0.13 0.00 0.38 -0.75 4.35 4.11 1ucpA12 LEU 20 HB2 0.04 0.03 0.11 -0.04 1.64 1.77 1ucpA12 LEU 20 HB3 0.07 0.02 -0.03 -0.04 1.64 1.66 1ucpA12 LEU 20 HG 0.00 0.09 -0.18 -0.04 1.64 1.51 1ucpA12 LEU 20 HD13 0.02 0.02 -0.09 -0.04 0.93 0.84 1ucpA12 LEU 20 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1ucpA12 LYS 21 H 0.04 0.43 -0.28 -0.55 8.42 8.06 1ucpA12 LYS 21 HA 0.03 0.04 0.36 -0.75 4.32 4.00 1ucpA12 LYS 21 HB2 0.02 0.12 0.21 -0.04 1.87 2.18 1ucpA12 LYS 21 HB3 0.03 0.11 0.21 -0.04 1.79 2.10 1ucpA12 LYS 21 HG2 0.02 -0.03 -0.13 -0.04 1.46 1.28 1ucpA12 LYS 21 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1ucpA12 LYS 21 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1ucpA12 LYS 21 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1ucpA12 LYS 21 HE2 0.02 0.08 -0.07 -0.04 2.99 2.97 1ucpA12 LYS 21 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 1ucpA12 LYS 22 H 0.05 0.51 -0.19 -0.55 8.42 8.23 1ucpA12 LYS 22 HA 0.03 0.02 0.43 -0.75 4.32 4.04 1ucpA12 LYS 22 HB2 0.05 0.05 0.17 -0.04 1.87 2.10 1ucpA12 LYS 22 HB3 0.04 -0.01 0.07 -0.04 1.79 1.86 1ucpA12 LYS 22 HG2 0.02 -0.03 0.01 -0.04 1.46 1.43 1ucpA12 LYS 22 HG3 0.02 0.08 0.06 -0.04 1.46 1.59 1ucpA12 LYS 22 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 1ucpA12 LYS 22 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1ucpA12 LYS 22 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1ucpA12 LYS 22 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 1ucpA12 PHE 23 H 0.19 0.65 -0.16 -0.55 8.34 8.46 1ucpA12 PHE 23 HA -0.01 0.01 0.41 -0.75 4.62 4.28 1ucpA12 PHE 23 HB2 -0.01 0.01 0.05 -0.04 3.15 3.16 1ucpA12 PHE 23 HB3 -0.01 0.09 0.17 -0.04 3.06 3.27 1ucpA12 PHE 23 HD2 -0.01 0.02 -0.09 -0.04 7.28 7.15 1ucpA12 PHE 23 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 1ucpA12 PHE 23 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.18 1ucpA12 LYS 24 H 0.10 0.72 -0.05 -0.55 8.42 8.64 1ucpA12 LYS 24 HA -0.19 -0.02 0.24 -0.75 4.32 3.59 1ucpA12 LYS 24 HB2 0.01 0.13 0.10 -0.04 1.87 2.06 1ucpA12 LYS 24 HB3 -0.03 -0.07 -0.09 -0.04 1.79 1.56 1ucpA12 LYS 24 HG2 -0.00 -0.05 -0.08 -0.04 1.46 1.29 1ucpA12 LYS 24 HG3 0.10 0.02 0.03 -0.04 1.46 1.57 1ucpA12 LYS 24 HD2 0.04 -0.07 -0.25 -0.04 1.69 1.36 1ucpA12 LYS 24 HD3 0.01 0.03 -0.28 -0.04 1.68 1.41 1ucpA12 LYS 24 HE2 0.05 0.21 -0.07 -0.04 2.99 3.14 1ucpA12 LYS 24 HE3 0.09 -0.14 -0.10 -0.04 2.99 2.80 1ucpA12 LEU 25 H -0.01 0.48 -0.33 -0.55 8.37 7.97 1ucpA12 LEU 25 HA -0.03 0.01 0.55 -0.75 4.35 4.13 1ucpA12 LEU 25 HB2 0.00 0.08 0.16 -0.04 1.64 1.84 1ucpA12 LEU 25 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.51 1ucpA12 LEU 25 HG -0.00 0.04 -0.02 -0.04 1.64 1.62 1ucpA12 LEU 25 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.76 1ucpA12 LEU 25 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1ucpA12 LYS 26 H -0.02 0.77 0.05 -0.55 8.42 8.67 1ucpA12 LYS 26 HA -0.02 -0.03 0.37 -0.75 4.32 3.89 1ucpA12 LYS 26 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 1ucpA12 LYS 26 HB3 0.01 -0.06 0.08 -0.04 1.79 1.79 1ucpA12 LYS 26 HG2 0.02 -0.05 0.08 -0.04 1.46 1.47 1ucpA12 LYS 26 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.42 1ucpA12 LYS 26 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 1ucpA12 LYS 26 HD3 0.02 0.01 -0.11 -0.04 1.68 1.56 1ucpA12 LYS 26 HE2 -0.00 -0.06 0.07 -0.04 2.99 2.95 1ucpA12 LYS 26 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1ucpA12 LEU 27 H -0.18 0.68 -0.26 -0.55 8.37 8.05 1ucpA12 LEU 27 HA -0.16 -0.01 0.42 -0.75 4.35 3.83 1ucpA12 LEU 27 HB2 -0.28 0.16 -0.03 -0.04 1.64 1.45 1ucpA12 LEU 27 HB3 -0.22 -0.03 -0.02 -0.04 1.64 1.33 1ucpA12 LEU 27 HG -0.96 0.04 -0.06 -0.04 1.64 0.62 1ucpA12 LEU 27 HD13 -0.92 -0.04 -0.20 -0.04 0.93 -0.28 1ucpA12 LEU 27 HD23 -0.35 -0.03 -0.02 -0.04 0.89 0.45 1ucpA12 LEU 28 H -0.07 0.48 -0.68 -0.55 8.37 7.56 1ucpA12 LEU 28 HA -0.02 0.15 0.64 -0.75 4.35 4.36 1ucpA12 LEU 28 HB2 -0.04 0.04 -0.06 -0.04 1.64 1.54 1ucpA12 LEU 28 HB3 -0.03 0.03 0.19 -0.04 1.64 1.80 1ucpA12 LEU 28 HG -0.01 -0.09 0.06 -0.04 1.64 1.56 1ucpA12 LEU 28 HD13 -0.01 -0.09 0.13 -0.04 0.93 0.93 1ucpA12 LEU 28 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1ucpA12 SER 29 H -0.03 0.32 -0.30 -0.55 8.46 7.91 1ucpA12 SER 29 HA -0.00 0.09 0.73 -0.75 4.49 4.55 1ucpA12 SER 29 HB2 -0.01 0.08 -0.10 -0.04 3.95 3.88 1ucpA12 SER 29 HB3 -0.01 -0.01 0.21 -0.04 3.93 4.08 1ucpA12 VAL 30 H -0.01 0.30 0.16 -0.55 8.24 8.13 1ucpA12 VAL 30 HA -0.00 0.06 0.47 -0.75 4.13 3.91 1ucpA12 VAL 30 HB -0.01 -0.04 0.11 -0.04 2.12 2.13 1ucpA12 VAL 30 HG13 -0.02 0.04 0.05 -0.04 0.97 1.00 1ucpA12 VAL 30 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.82 1ucpA12 PRO 31 HA 0.03 0.05 0.52 -0.51 4.44 4.53 1ucpA12 PRO 31 HB2 0.03 0.06 0.00 -0.04 2.28 2.33 1ucpA12 PRO 31 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1ucpA12 PRO 31 HG2 0.02 -0.02 0.07 -0.04 2.03 2.06 1ucpA12 PRO 31 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 1ucpA12 PRO 31 HD2 0.01 -0.01 0.24 -0.04 3.68 3.88 1ucpA12 PRO 31 HD3 0.01 0.27 0.27 -0.04 3.65 4.16 1ucpA12 LEU 32 H 0.07 0.08 0.12 -0.55 8.37 8.09 1ucpA12 LEU 32 HA 0.04 0.07 0.60 -0.75 4.35 4.32 1ucpA12 LEU 32 HB2 0.12 0.04 0.08 -0.04 1.64 1.83 1ucpA12 LEU 32 HB3 0.16 0.06 -0.09 -0.04 1.64 1.73 1ucpA12 LEU 32 HG 0.14 -0.10 0.07 -0.04 1.64 1.71 1ucpA12 LEU 32 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1ucpA12 LEU 32 HD23 0.33 0.00 -0.04 -0.04 0.89 1.14 1ucpA12 ARG 33 H 0.09 0.07 0.10 -0.55 8.46 8.16 1ucpA12 ARG 33 HA 0.08 0.06 0.49 -0.75 4.34 4.21 1ucpA12 ARG 33 HB2 0.15 0.02 0.02 -0.04 1.90 2.05 1ucpA12 ARG 33 HB3 0.11 -0.02 0.10 -0.04 1.80 1.95 1ucpA12 ARG 33 HG2 0.05 -0.01 0.02 -0.04 1.67 1.69 1ucpA12 ARG 33 HG3 0.04 0.01 0.03 -0.04 1.67 1.71 1ucpA12 ARG 33 HD2 0.03 -0.01 0.01 -0.04 3.22 3.22 1ucpA12 ARG 33 HD3 0.06 0.00 0.00 -0.04 3.22 3.25 1ucpA12 GLU 34 H 0.09 0.05 0.14 -0.55 8.60 8.34 1ucpA12 GLU 34 HA 0.10 0.20 0.40 -0.75 4.29 4.24 1ucpA12 GLU 34 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 1ucpA12 GLU 34 HB3 0.05 -0.00 0.09 -0.04 1.99 2.08 1ucpA12 GLU 34 HG2 0.02 0.01 0.05 -0.04 2.34 2.37 1ucpA12 GLU 34 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 1ucpA12 GLY 35 H 0.00 0.16 0.19 -0.55 8.43 8.24 1ucpA12 GLY 35 HA2 -0.15 -0.02 0.35 -0.51 4.01 3.68 1ucpA12 GLY 35 HA3 -0.18 0.12 0.66 -0.51 4.01 4.10 1ucpA12 TYR 36 H 0.12 0.19 -0.06 -0.55 8.29 8.00 1ucpA12 TYR 36 HA -0.07 0.14 0.66 -0.75 4.56 4.54 1ucpA12 TYR 36 HB2 0.15 0.14 -0.11 -0.04 3.06 3.19 1ucpA12 TYR 36 HB3 0.25 -0.01 0.09 -0.04 2.98 3.27 1ucpA12 TYR 36 HD2 -0.08 0.09 -0.17 -0.04 7.15 6.96 1ucpA12 TYR 36 HE2 -0.17 -0.04 -0.07 -0.04 6.85 6.53 1ucpA12 GLY 37 H 0.10 0.17 0.13 -0.55 8.43 8.29 1ucpA12 GLY 37 HA2 0.08 0.14 0.69 -0.51 4.01 4.42 1ucpA12 GLY 37 HA3 -0.04 0.03 0.27 -0.51 4.01 3.76 1ucpA12 ARG 38 H 0.28 0.22 0.12 -0.55 8.46 8.52 1ucpA12 ARG 38 HA 0.29 0.16 0.72 -0.75 4.34 4.75 1ucpA12 ARG 38 HB2 0.12 -0.08 0.06 -0.04 1.90 1.95 1ucpA12 ARG 38 HB3 0.08 0.07 -0.08 -0.04 1.80 1.83 1ucpA12 ARG 38 HG2 0.17 0.10 -0.24 -0.04 1.67 1.66 1ucpA12 ARG 38 HG3 0.09 -0.07 -0.03 -0.04 1.67 1.62 1ucpA12 ARG 38 HD2 0.07 -0.08 0.10 -0.04 3.22 3.26 1ucpA12 ARG 38 HD3 0.05 0.02 0.06 -0.04 3.22 3.30 1ucpA12 ILE 39 H 0.00 0.25 0.06 -0.55 8.25 8.01 1ucpA12 ILE 39 HA -0.26 0.11 0.73 -0.75 4.18 4.01 1ucpA12 ILE 39 HB -0.21 0.03 0.09 -0.04 1.89 1.75 1ucpA12 ILE 39 HG12 -1.88 0.02 -0.09 -0.04 1.49 -0.51 1ucpA12 ILE 39 HG13 -0.76 -0.00 -0.09 -0.04 1.21 0.32 1ucpA12 ILE 39 HG23 -0.25 0.00 -0.08 -0.04 0.93 0.56 1ucpA12 ILE 39 HD13 -0.27 0.00 -0.12 -0.04 0.88 0.45 1ucpA12 PRO 40 HA -0.02 0.23 0.45 -0.51 4.44 4.59 1ucpA12 PRO 40 HB2 -0.01 -0.08 0.07 -0.04 2.28 2.22 1ucpA12 PRO 40 HB3 0.01 0.14 0.07 -0.04 2.02 2.20 1ucpA12 PRO 40 HG2 -0.01 -0.24 0.04 -0.04 2.03 1.77 1ucpA12 PRO 40 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1ucpA12 PRO 40 HD2 -0.05 0.02 0.23 -0.04 3.68 3.83 1ucpA12 PRO 40 HD3 0.02 0.35 0.26 -0.04 3.65 4.24 1ucpA12 ARG 41 H -0.02 0.22 0.15 -0.55 8.46 8.26 1ucpA12 ARG 41 HA -0.05 0.22 0.21 -0.75 4.34 3.97 1ucpA12 ARG 41 HB2 -0.03 0.14 0.16 -0.04 1.90 2.13 1ucpA12 ARG 41 HB3 -0.02 -0.07 0.09 -0.04 1.80 1.76 1ucpA12 ARG 41 HG2 -0.02 -0.06 -0.11 -0.04 1.67 1.44 1ucpA12 ARG 41 HG3 -0.03 0.10 -0.17 -0.04 1.67 1.54 1ucpA12 ARG 41 HD2 -0.01 0.00 -0.09 -0.04 3.22 3.09 1ucpA12 ARG 41 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1ucpA12 GLY 42 H -0.01 0.10 -0.15 -0.55 8.43 7.81 1ucpA12 GLY 42 HA2 -0.01 0.09 0.33 -0.51 4.01 3.92 1ucpA12 GLY 42 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 1ucpA12 ALA 43 H -0.02 0.14 -0.30 -0.55 8.40 7.67 1ucpA12 ALA 43 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1ucpA12 ALA 43 HB3 -0.05 0.05 0.07 -0.04 1.41 1.43 1ucpA12 LEU 44 H -0.05 0.55 -0.21 -0.55 8.37 8.11 1ucpA12 LEU 44 HA -0.05 -0.06 0.19 -0.75 4.35 3.68 1ucpA12 LEU 44 HB2 -0.06 0.12 0.03 -0.04 1.64 1.69 1ucpA12 LEU 44 HB3 -0.07 -0.07 -0.02 -0.04 1.64 1.45 1ucpA12 LEU 44 HG -0.11 0.02 -0.23 -0.04 1.64 1.29 1ucpA12 LEU 44 HD13 -0.15 0.00 -0.18 -0.04 0.93 0.56 1ucpA12 LEU 44 HD23 -0.13 -0.04 -0.09 -0.04 0.89 0.59 1ucpA12 LEU 45 H -0.02 0.41 -0.32 -0.55 8.37 7.90 1ucpA12 LEU 45 HA 0.00 0.09 0.70 -0.75 4.35 4.39 1ucpA12 LEU 45 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 1ucpA12 LEU 45 HB3 0.00 -0.05 -0.03 -0.04 1.64 1.51 1ucpA12 LEU 45 HG -0.00 -0.07 -0.03 -0.04 1.64 1.50 1ucpA12 LEU 45 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1ucpA12 LEU 45 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1ucpA12 SER 46 H -0.01 0.45 0.00 -0.55 8.46 8.35 1ucpA12 SER 46 HA 0.00 0.01 0.64 -0.75 4.49 4.39 1ucpA12 SER 46 HB2 -0.00 -0.09 0.05 -0.04 3.95 3.87 1ucpA12 SER 46 HB3 -0.00 -0.06 0.11 -0.04 3.93 3.94 1ucpA12 MET 47 H -0.01 0.49 -0.17 -0.55 8.47 8.23 1ucpA12 MET 47 HA 0.00 -0.10 0.34 -0.75 4.52 4.01 1ucpA12 MET 47 HB2 -0.01 0.17 -0.03 -0.04 2.15 2.24 1ucpA12 MET 47 HB3 0.00 -0.16 -0.03 -0.04 2.03 1.80 1ucpA12 MET 47 HG2 -0.01 -0.11 -0.11 -0.04 2.63 2.36 1ucpA12 MET 47 HG3 -0.02 0.09 -0.04 -0.04 2.56 2.55 1ucpA12 MET 47 HE3 -0.05 0.01 -0.21 -0.04 2.10 1.82 1ucpA12 ASP 48 H 0.02 -0.14 0.13 -0.55 8.40 7.86 1ucpA12 ASP 48 HA 0.03 0.32 0.58 -0.75 4.63 4.80 1ucpA12 ASP 48 HB2 0.02 -0.04 0.21 -0.04 2.71 2.86 1ucpA12 ASP 48 HB3 0.01 0.24 0.00 -0.04 2.70 2.91 1ucpA12 ALA 49 H 0.02 0.22 0.14 -0.55 8.40 8.24 1ucpA12 ALA 49 HA 0.04 0.16 0.56 -0.75 4.34 4.35 1ucpA12 ALA 49 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 1ucpA12 LEU 50 H 0.02 0.06 -0.06 -0.55 8.37 7.84 1ucpA12 LEU 50 HA 0.02 0.14 0.48 -0.75 4.35 4.24 1ucpA12 LEU 50 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 1ucpA12 LEU 50 HB3 0.02 -0.06 0.12 -0.04 1.64 1.68 1ucpA12 LEU 50 HG 0.02 0.02 -0.27 -0.04 1.64 1.36 1ucpA12 LEU 50 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 1ucpA12 LEU 50 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1ucpA12 ASP 51 H 0.02 -0.01 -0.15 -0.55 8.40 7.71 1ucpA12 ASP 51 HA 0.02 0.10 0.31 -0.75 4.63 4.30 1ucpA12 ASP 51 HB2 0.01 -0.33 0.14 -0.04 2.71 2.50 1ucpA12 ASP 51 HB3 0.01 0.13 -0.06 -0.04 2.70 2.73 1ucpA12 LEU 52 H 0.03 0.39 -0.36 -0.55 8.37 7.88 1ucpA12 LEU 52 HA 0.02 0.02 0.44 -0.75 4.35 4.07 1ucpA12 LEU 52 HB2 0.06 0.10 0.06 -0.04 1.64 1.81 1ucpA12 LEU 52 HB3 0.08 0.04 0.14 -0.04 1.64 1.86 1ucpA12 LEU 52 HG 0.10 -0.10 -0.17 -0.04 1.64 1.42 1ucpA12 LEU 52 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 1ucpA12 LEU 52 HD23 0.22 -0.00 -0.12 -0.04 0.89 0.95 1ucpA12 THR 53 H 0.05 0.57 -0.18 -0.55 8.28 8.17 1ucpA12 THR 53 HA 0.07 -0.00 0.28 -0.75 4.39 3.98 1ucpA12 THR 53 HB 0.04 0.05 0.20 -0.04 4.32 4.57 1ucpA12 THR 53 HG23 0.04 0.01 0.01 -0.04 1.22 1.24 1ucpA12 ASP 54 H 0.04 0.57 -0.16 -0.55 8.40 8.30 1ucpA12 ASP 54 HA 0.05 0.03 0.37 -0.75 4.63 4.32 1ucpA12 ASP 54 HB2 0.03 0.06 0.08 -0.04 2.71 2.85 1ucpA12 ASP 54 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.68 1ucpA12 LYS 55 H 0.04 0.63 -0.10 -0.55 8.42 8.43 1ucpA12 LYS 55 HA 0.06 -0.01 0.39 -0.75 4.32 4.01 1ucpA12 LYS 55 HB2 -0.01 0.07 0.10 -0.04 1.87 1.99 1ucpA12 LYS 55 HB3 -0.04 0.01 0.09 -0.04 1.79 1.81 1ucpA12 LYS 55 HG2 -0.19 -0.01 -0.15 -0.04 1.46 1.07 1ucpA12 LYS 55 HG3 0.03 -0.03 0.02 -0.04 1.46 1.45 1ucpA12 LYS 55 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.53 1ucpA12 LYS 55 HD3 -0.20 -0.00 -0.08 -0.04 1.68 1.35 1ucpA12 LYS 55 HE2 -0.23 0.01 -0.04 -0.04 2.99 2.69 1ucpA12 LYS 55 HE3 0.08 -0.00 -0.03 -0.04 2.99 3.00 1ucpA12 LEU 56 H 0.06 0.83 -0.03 -0.55 8.37 8.69 1ucpA12 LEU 56 HA 0.24 -0.01 0.26 -0.75 4.35 4.09 1ucpA12 LEU 56 HB2 0.09 -0.00 0.09 -0.04 1.64 1.77 1ucpA12 LEU 56 HB3 0.12 0.07 0.08 -0.04 1.64 1.87 1ucpA12 LEU 56 HG 0.13 -0.03 -0.05 -0.04 1.64 1.66 1ucpA12 LEU 56 HD13 0.14 0.03 -0.06 -0.04 0.93 0.99 1ucpA12 LEU 56 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.93 1ucpA12 VAL 57 H 0.12 0.55 -0.17 -0.55 8.24 8.18 1ucpA12 VAL 57 HA 0.17 0.08 0.34 -0.75 4.13 3.96 1ucpA12 VAL 57 HB 0.08 0.16 0.12 -0.04 2.12 2.44 1ucpA12 VAL 57 HG13 0.07 -0.05 -0.15 -0.04 0.97 0.80 1ucpA12 VAL 57 HG23 0.09 -0.03 0.01 -0.04 0.95 0.98 1ucpA12 SER 58 H 0.11 0.54 -0.22 -0.55 8.46 8.34 1ucpA12 SER 58 HA 0.07 -0.01 0.39 -0.75 4.49 4.18 1ucpA12 SER 58 HB2 0.06 0.05 0.12 -0.04 3.95 4.14 1ucpA12 SER 58 HB3 0.09 0.03 0.16 -0.04 3.93 4.17 1ucpA12 PHE 59 H 0.20 0.81 0.05 -0.55 8.34 8.84 1ucpA12 PHE 59 HA -0.14 -0.01 0.31 -0.75 4.62 4.02 1ucpA12 PHE 59 HB2 -0.09 -0.02 0.06 -0.04 3.15 3.05 1ucpA12 PHE 59 HB3 -0.19 0.04 -0.07 -0.04 3.06 2.81 1ucpA12 PHE 59 HD2 -0.73 0.02 -0.15 -0.04 7.28 6.38 1ucpA12 PHE 59 HE2 -0.16 -0.07 -0.25 -0.04 7.38 6.86 1ucpA12 PHE 59 HZ -0.08 0.11 -0.18 -0.04 7.32 7.13 1ucpA12 TYR 60 H 0.22 0.24 -0.60 -0.55 8.29 7.60 1ucpA12 TYR 60 HA 0.05 0.10 0.83 -0.75 4.56 4.78 1ucpA12 TYR 60 HB2 0.16 0.18 0.16 -0.04 3.06 3.52 1ucpA12 TYR 60 HB3 -0.05 -0.11 0.05 -0.04 2.98 2.83 1ucpA12 TYR 60 HD2 0.01 0.07 0.04 -0.04 7.15 7.22 1ucpA12 TYR 60 HE2 0.09 0.02 -0.01 -0.04 6.85 6.91 1ucpA12 LEU 61 H 0.28 0.41 0.25 -0.55 8.37 8.76 1ucpA12 LEU 61 HA 0.11 0.21 0.51 -0.75 4.35 4.42 1ucpA12 LEU 61 HB2 0.20 -0.14 -0.05 -0.04 1.64 1.61 1ucpA12 LEU 61 HB3 0.13 -0.19 0.14 -0.04 1.64 1.68 1ucpA12 LEU 61 HG 0.11 -0.07 0.05 -0.04 1.64 1.68 1ucpA12 LEU 61 HD13 0.05 0.07 0.18 -0.04 0.93 1.18 1ucpA12 LEU 61 HD23 0.12 0.05 -0.15 -0.04 0.89 0.88 1ucpA12 GLU 62 H 0.10 0.18 0.19 -0.55 8.60 8.52 1ucpA12 GLU 62 HA 0.10 0.13 0.43 -0.75 4.29 4.19 1ucpA12 GLU 62 HB2 0.07 -0.08 0.22 -0.04 2.09 2.26 1ucpA12 GLU 62 HB3 0.06 0.14 0.11 -0.04 1.99 2.26 1ucpA12 GLU 62 HG2 0.07 0.05 0.04 -0.04 2.34 2.45 1ucpA12 GLU 62 HG3 0.06 -0.04 0.17 -0.04 2.34 2.49 1ucpA12 THR 63 H 0.08 0.17 0.12 -0.55 8.28 8.11 1ucpA12 THR 63 HA 0.04 0.12 0.38 -0.75 4.39 4.19 1ucpA12 THR 63 HB 0.06 0.01 0.06 -0.04 4.32 4.41 1ucpA12 THR 63 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 1ucpA12 TYR 64 H 0.19 0.06 -0.30 -0.55 8.29 7.70 1ucpA12 TYR 64 HA -0.05 0.07 0.40 -0.75 4.56 4.22 1ucpA12 TYR 64 HB2 0.04 -0.00 0.02 -0.04 3.06 3.07 1ucpA12 TYR 64 HB3 0.08 0.05 -0.06 -0.04 2.98 3.00 1ucpA12 TYR 64 HD2 -0.18 -0.00 -0.15 -0.04 7.15 6.78 1ucpA12 TYR 64 HE2 -0.76 0.03 -0.03 -0.04 6.85 6.06 1ucpA12 GLY 65 H 0.18 0.35 -0.51 -0.55 8.43 7.91 1ucpA12 GLY 65 HA2 0.12 0.03 0.36 -0.51 4.01 4.01 1ucpA12 GLY 65 HA3 0.13 0.14 0.26 -0.51 4.01 4.04 1ucpA12 ALA 66 H 0.04 0.37 -0.10 -0.55 8.40 8.17 1ucpA12 ALA 66 HA 0.01 0.01 0.47 -0.75 4.34 4.07 1ucpA12 ALA 66 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 1ucpA12 GLU 67 H -0.07 0.42 -0.28 -0.55 8.60 8.13 1ucpA12 GLU 67 HA -0.11 0.02 0.41 -0.75 4.29 3.86 1ucpA12 GLU 67 HB2 -0.18 0.03 0.09 -0.04 2.09 1.99 1ucpA12 GLU 67 HB3 -0.41 0.11 0.17 -0.04 1.99 1.82 1ucpA12 GLU 67 HG2 -0.17 -0.02 0.01 -0.04 2.34 2.12 1ucpA12 GLU 67 HG3 -0.27 -0.01 -0.02 -0.04 2.34 1.99 1ucpA12 LEU 68 H -0.23 0.73 -0.04 -0.55 8.37 8.29 1ucpA12 LEU 68 HA -0.22 -0.00 0.30 -0.75 4.35 3.68 1ucpA12 LEU 68 HB2 -0.30 0.07 0.13 -0.04 1.64 1.50 1ucpA12 LEU 68 HB3 -0.11 0.06 0.18 -0.04 1.64 1.72 1ucpA12 LEU 68 HG -0.22 -0.02 0.04 -0.04 1.64 1.39 1ucpA12 LEU 68 HD13 -0.69 0.01 -0.00 -0.04 0.93 0.20 1ucpA12 LEU 68 HD23 -0.07 -0.02 -0.21 -0.04 0.89 0.55 1ucpA12 THR 69 H -0.00 0.65 -0.12 -0.55 8.28 8.26 1ucpA12 THR 69 HA 0.29 -0.00 0.36 -0.75 4.39 4.28 1ucpA12 THR 69 HB 0.02 0.07 0.16 -0.04 4.32 4.53 1ucpA12 THR 69 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.10 1ucpA12 ALA 70 H -0.02 0.67 -0.09 -0.55 8.40 8.41 1ucpA12 ALA 70 HA -0.03 -0.10 0.33 -0.75 4.34 3.78 1ucpA12 ALA 70 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 1ucpA12 ASN 71 H -0.05 0.66 -0.25 -0.55 8.53 8.35 1ucpA12 ASN 71 HA -0.04 0.00 0.45 -0.75 4.76 4.42 1ucpA12 ASN 71 HB2 -0.11 0.06 0.03 -0.04 2.88 2.82 1ucpA12 ASN 71 HB3 -0.09 0.09 0.19 -0.04 2.79 2.94 1ucpA12 ASN 71 HD21 -0.13 -0.00 -0.05 -0.04 7.03 6.80 1ucpA12 ASN 71 HD22 -0.08 -0.01 -0.07 -0.04 7.74 7.54 1ucpA12 VAL 72 H 0.01 0.73 0.11 -0.55 8.24 8.55 1ucpA12 VAL 72 HA 0.03 0.03 0.44 -0.75 4.13 3.87 1ucpA12 VAL 72 HB 0.22 0.07 0.10 -0.04 2.12 2.47 1ucpA12 VAL 72 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 1ucpA12 VAL 72 HG23 -0.06 0.04 0.04 -0.04 0.95 0.93 1ucpA12 LEU 73 H 0.10 0.62 -0.21 -0.55 8.37 8.33 1ucpA12 LEU 73 HA 0.05 -0.03 0.50 -0.75 4.35 4.12 1ucpA12 LEU 73 HB2 -0.03 0.11 0.16 -0.04 1.64 1.84 1ucpA12 LEU 73 HB3 -0.06 -0.11 0.02 -0.04 1.64 1.45 1ucpA12 LEU 73 HG -0.19 0.14 0.02 -0.04 1.64 1.57 1ucpA12 LEU 73 HD13 -0.22 -0.04 -0.21 -0.04 0.93 0.42 1ucpA12 LEU 73 HD23 -0.39 -0.03 -0.03 -0.04 0.89 0.40 1ucpA12 ARG 74 H -0.00 0.60 -0.09 -0.55 8.46 8.42 1ucpA12 ARG 74 HA -0.01 0.00 0.22 -0.75 4.34 3.79 1ucpA12 ARG 74 HB2 -0.02 0.07 0.19 -0.04 1.90 2.10 1ucpA12 ARG 74 HB3 -0.02 0.08 0.10 -0.04 1.80 1.92 1ucpA12 ARG 74 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.57 1ucpA12 ARG 74 HG3 -0.01 -0.08 -0.08 -0.04 1.67 1.46 1ucpA12 ARG 74 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.08 1ucpA12 ARG 74 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 1ucpA12 ASP 75 H 0.01 0.43 -0.39 -0.55 8.40 7.91 1ucpA12 ASP 75 HA 0.00 0.03 0.51 -0.75 4.63 4.41 1ucpA12 ASP 75 HB2 0.00 0.00 0.08 -0.04 2.71 2.75 1ucpA12 ASP 75 HB3 0.02 0.13 0.19 -0.04 2.70 2.99 1ucpA12 MET 76 H 0.04 0.52 -0.06 -0.55 8.47 8.42 1ucpA12 MET 76 HA 0.03 0.02 0.40 -0.75 4.52 4.20 1ucpA12 MET 76 HB2 0.03 0.05 0.21 -0.04 2.15 2.40 1ucpA12 MET 76 HB3 0.03 -0.10 0.06 -0.04 2.03 1.98 1ucpA12 MET 76 HG2 0.08 -0.04 -0.05 -0.04 2.63 2.58 1ucpA12 MET 76 HG3 0.10 0.20 0.09 -0.04 2.56 2.91 1ucpA12 MET 76 HE3 0.05 -0.05 0.01 -0.04 2.10 2.07 1ucpA12 GLY 77 H 0.01 0.31 -0.43 -0.55 8.43 7.77 1ucpA12 GLY 77 HA2 -0.00 0.15 0.22 -0.51 4.01 3.86 1ucpA12 GLY 77 HA3 -0.00 0.08 0.68 -0.51 4.01 4.25 1ucpA12 LEU 78 H -0.01 0.38 0.06 -0.55 8.37 8.26 1ucpA12 LEU 78 HA -0.02 -0.02 0.47 -0.75 4.35 4.03 1ucpA12 LEU 78 HB2 -0.03 0.05 0.06 -0.04 1.64 1.68 1ucpA12 LEU 78 HB3 -0.03 0.09 0.06 -0.04 1.64 1.72 1ucpA12 LEU 78 HG -0.04 0.00 0.01 -0.04 1.64 1.57 1ucpA12 LEU 78 HD13 -0.09 0.03 -0.03 -0.04 0.93 0.79 1ucpA12 LEU 78 HD23 -0.05 -0.00 -0.26 -0.04 0.89 0.54 1ucpA12 GLN 79 H -0.02 0.21 0.27 -0.55 8.47 8.38 1ucpA12 GLN 79 HA -0.02 0.23 0.78 -0.75 4.36 4.60 1ucpA12 GLN 79 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 1ucpA12 GLN 79 HB3 -0.01 0.13 0.01 -0.04 2.02 2.10 1ucpA12 GLN 79 HG2 -0.01 0.17 0.13 -0.04 2.40 2.64 1ucpA12 GLN 79 HG3 -0.01 -0.19 0.13 -0.04 2.39 2.27 1ucpA12 GLN 79 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.88 1ucpA12 GLN 79 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 1ucpA12 GLU 80 H -0.02 0.08 0.11 -0.55 8.60 8.23 1ucpA12 GLU 80 HA -0.02 0.15 0.35 -0.75 4.29 4.02 1ucpA12 GLU 80 HB2 -0.02 0.09 0.05 -0.04 2.09 2.16 1ucpA12 GLU 80 HB3 -0.02 0.08 0.13 -0.04 1.99 2.15 1ucpA12 GLU 80 HG2 -0.02 -0.08 0.17 -0.04 2.34 2.37 1ucpA12 GLU 80 HG3 -0.03 -0.12 0.12 -0.04 2.34 2.28 1ucpA12 MET 81 H -0.03 0.13 0.00 -0.55 8.47 8.03 1ucpA12 MET 81 HA -0.03 0.07 0.51 -0.75 4.52 4.31 1ucpA12 MET 81 HB2 -0.04 0.06 0.06 -0.04 2.15 2.19 1ucpA12 MET 81 HB3 -0.05 0.01 0.07 -0.04 2.03 2.01 1ucpA12 MET 81 HG2 -0.08 0.03 -0.14 -0.04 2.63 2.39 1ucpA12 MET 81 HG3 -0.05 -0.06 0.01 -0.04 2.56 2.42 1ucpA12 MET 81 HE3 -0.09 0.01 -0.13 -0.04 2.10 1.85 1ucpA12 ALA 82 H -0.04 0.05 -0.53 -0.55 8.40 7.34 1ucpA12 ALA 82 HA -0.04 0.03 0.34 -0.75 4.34 3.91 1ucpA12 ALA 82 HB3 -0.03 0.05 0.07 -0.04 1.41 1.46 1ucpA12 GLY 83 H -0.02 0.40 -0.36 -0.55 8.43 7.90 1ucpA12 GLY 83 HA2 -0.01 0.04 0.51 -0.51 4.01 4.04 1ucpA12 GLY 83 HA3 -0.01 0.10 0.31 -0.51 4.01 3.90 1ucpA12 GLN 84 H -0.02 0.37 -0.10 -0.55 8.47 8.18 1ucpA12 GLN 84 HA -0.01 0.04 0.59 -0.75 4.36 4.23 1ucpA12 GLN 84 HB2 -0.02 0.03 0.19 -0.04 2.15 2.31 1ucpA12 GLN 84 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.94 1ucpA12 GLN 84 HG2 -0.01 0.06 -0.02 -0.04 2.40 2.39 1ucpA12 GLN 84 HG3 -0.02 -0.04 -0.04 -0.04 2.39 2.26 1ucpA12 GLN 84 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1ucpA12 GLN 84 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1ucpA12 LEU 85 H -0.02 0.74 -0.05 -0.55 8.37 8.49 1ucpA12 LEU 85 HA -0.01 -0.04 0.27 -0.75 4.35 3.82 1ucpA12 LEU 85 HB2 -0.04 0.13 0.09 -0.04 1.64 1.78 1ucpA12 LEU 85 HB3 -0.03 0.19 0.13 -0.04 1.64 1.89 1ucpA12 LEU 85 HG -0.02 -0.00 -0.06 -0.04 1.64 1.52 1ucpA12 LEU 85 HD13 -0.03 -0.05 -0.19 -0.04 0.93 0.62 1ucpA12 LEU 85 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 1ucpA12 GLN 86 H -0.01 0.45 -0.30 -0.55 8.47 8.07 1ucpA12 GLN 86 HA 0.00 0.00 0.39 -0.75 4.36 4.00 1ucpA12 GLN 86 HB2 -0.01 0.12 0.16 -0.04 2.15 2.38 1ucpA12 GLN 86 HB3 0.00 0.10 0.17 -0.04 2.02 2.24 1ucpA12 GLN 86 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.32 1ucpA12 GLN 86 HG3 0.02 0.06 -0.07 -0.04 2.39 2.36 1ucpA12 GLN 86 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.89 1ucpA12 GLN 86 HE22 -0.05 -0.03 -0.06 -0.04 7.69 7.51 1ucpA12 ALA 87 H 0.01 0.54 -0.13 -0.55 8.40 8.28 1ucpA12 ALA 87 HA 0.03 0.06 0.11 -0.75 4.34 3.78 1ucpA12 ALA 87 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1ucpA12 ALA 88 H 0.01 0.73 -0.24 -0.55 8.40 8.34 1ucpA12 ALA 88 HA 0.00 -0.01 0.44 -0.75 4.34 4.02 1ucpA12 ALA 88 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1ucpA12 THR 89 H 0.02 0.57 -0.12 -0.55 8.28 8.20 1ucpA12 THR 89 HA 0.04 -0.17 0.13 -0.75 4.39 3.64 1ucpA12 THR 89 HB 0.04 0.11 0.09 -0.04 4.32 4.52 1ucpA12 THR 89 HG23 0.04 -0.06 0.02 -0.04 1.22 1.18 1ucpA12 HIS 90 H 0.09 0.54 -0.49 -0.55 8.41 7.99 1ucpA12 HIS 90 HA 0.00 -0.02 0.40 -0.75 4.63 4.26 1ucpA12 HIS 90 HB2 0.00 0.08 -0.04 -0.04 3.26 3.27 1ucpA12 HIS 90 HB3 -0.00 -0.04 0.01 -0.04 3.20 3.12 1ucpA12 HIS 90 HD2 -0.00 -0.05 -0.23 -0.04 6.97 6.65 1ucpA12 HIS 90 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 1ucpA12 GLN 91 H -0.10 0.08 0.01 -0.55 8.47 7.92 1ucpA12 GLN 91 HA 0.01 0.07 0.35 -0.75 4.36 4.03 1ucpA12 GLN 91 HB2 -0.04 0.13 0.13 -0.04 2.15 2.33 1ucpA12 GLN 91 HB3 -0.08 -0.06 0.10 -0.04 2.02 1.94 1ucpA12 GLN 91 HG2 -0.01 -0.01 0.07 -0.04 2.40 2.41 1ucpA12 GLN 91 HG3 -0.02 -0.00 0.03 -0.04 2.39 2.36 1ucpA12 GLN 91 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1ucpA12 GLN 91 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62