============================================================================= 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 0.422 -2.439 1.137 -99.200 -91.000 TYR 36 0.840 7.673 8.863 -8.098 -99.200 -91.000 PHE 59 1.000 8.997 7.068 1.498 -99.200 -91.000 TYR 60 0.840 6.223 6.050 -2.449 -99.200 -91.000 TYR 64 0.840 3.872 5.951 -7.495 -99.200 -91.000 HIS 90 0.900 -11.969 9.991 -11.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ucpA11 MET 1 HA 0.01 -0.11 0.17 -0.75 4.52 3.84 1ucpA11 MET 1 HB2 0.01 0.01 0.04 -0.04 2.15 2.16 1ucpA11 MET 1 HB3 0.01 0.01 0.01 -0.04 2.03 2.02 1ucpA11 MET 1 HG2 0.01 0.00 -0.05 -0.04 2.63 2.55 1ucpA11 MET 1 HG3 0.01 -0.06 0.03 -0.04 2.56 2.50 1ucpA11 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 1ucpA11 GLY 2 H 0.01 0.09 -0.04 -0.55 8.43 7.94 1ucpA11 GLY 2 HA2 0.02 0.03 0.43 -0.51 4.01 3.98 1ucpA11 GLY 2 HA3 0.02 0.19 0.70 -0.51 4.01 4.41 1ucpA11 ARG 3 H 0.02 0.23 0.16 -0.55 8.46 8.32 1ucpA11 ARG 3 HA 0.01 0.03 0.24 -0.75 4.34 3.88 1ucpA11 ARG 3 HB2 0.03 0.08 0.19 -0.04 1.90 2.16 1ucpA11 ARG 3 HB3 0.02 0.24 0.00 -0.04 1.80 2.02 1ucpA11 ARG 3 HG2 0.01 -0.07 0.08 -0.04 1.67 1.65 1ucpA11 ARG 3 HG3 0.02 -0.09 0.16 -0.04 1.67 1.73 1ucpA11 ARG 3 HD2 0.02 0.07 0.07 -0.04 3.22 3.34 1ucpA11 ARG 3 HD3 0.02 -0.07 0.07 -0.04 3.22 3.19 1ucpA11 ALA 4 H 0.03 0.10 -0.12 -0.55 8.40 7.87 1ucpA11 ALA 4 HA 0.03 0.11 0.44 -0.75 4.34 4.16 1ucpA11 ALA 4 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 1ucpA11 ARG 5 H 0.02 0.15 -0.30 -0.55 8.46 7.78 1ucpA11 ARG 5 HA 0.02 0.03 0.32 -0.75 4.34 3.96 1ucpA11 ARG 5 HB2 0.02 0.16 -0.15 -0.04 1.90 1.89 1ucpA11 ARG 5 HB3 0.02 -0.02 -0.06 -0.04 1.80 1.70 1ucpA11 ARG 5 HG2 0.04 -0.11 -0.01 -0.04 1.67 1.55 1ucpA11 ARG 5 HG3 0.03 -0.08 -0.03 -0.04 1.67 1.55 1ucpA11 ARG 5 HD2 0.02 0.25 -0.01 -0.04 3.22 3.44 1ucpA11 ARG 5 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.11 1ucpA11 ASP 6 H 0.01 0.69 -0.13 -0.55 8.40 8.42 1ucpA11 ASP 6 HA -0.00 0.02 0.29 -0.75 4.63 4.19 1ucpA11 ASP 6 HB2 0.01 0.04 -0.05 -0.04 2.71 2.67 1ucpA11 ASP 6 HB3 -0.00 -0.01 -0.02 -0.04 2.70 2.63 1ucpA11 ALA 7 H 0.00 0.58 -0.30 -0.55 8.40 8.13 1ucpA11 ALA 7 HA -0.01 0.02 0.52 -0.75 4.34 4.11 1ucpA11 ALA 7 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1ucpA11 ILE 8 H -0.00 0.53 -0.09 -0.55 8.25 8.14 1ucpA11 ILE 8 HA -0.03 0.00 0.45 -0.75 4.18 3.85 1ucpA11 ILE 8 HB 0.00 0.10 0.20 -0.04 1.89 2.15 1ucpA11 ILE 8 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.41 1ucpA11 ILE 8 HG13 0.01 0.12 0.08 -0.04 1.21 1.38 1ucpA11 ILE 8 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.77 1ucpA11 ILE 8 HD13 0.04 -0.04 -0.23 -0.04 0.88 0.60 1ucpA11 LEU 9 H -0.02 0.80 -0.03 -0.55 8.37 8.58 1ucpA11 LEU 9 HA -0.05 -0.02 0.27 -0.75 4.35 3.81 1ucpA11 LEU 9 HB2 -0.01 0.05 0.06 -0.04 1.64 1.69 1ucpA11 LEU 9 HB3 -0.01 0.10 0.15 -0.04 1.64 1.83 1ucpA11 LEU 9 HG -0.01 0.02 -0.05 -0.04 1.64 1.56 1ucpA11 LEU 9 HD13 -0.02 0.00 -0.21 -0.04 0.93 0.67 1ucpA11 LEU 9 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.65 1ucpA11 ASP 10 H -0.02 0.69 -0.15 -0.55 8.40 8.37 1ucpA11 ASP 10 HA -0.03 -0.03 0.32 -0.75 4.63 4.14 1ucpA11 ASP 10 HB2 -0.02 0.12 0.18 -0.04 2.71 2.95 1ucpA11 ASP 10 HB3 -0.02 -0.06 -0.02 -0.04 2.70 2.56 1ucpA11 ALA 11 H -0.04 0.57 -0.33 -0.55 8.40 8.04 1ucpA11 ALA 11 HA -0.05 -0.02 0.49 -0.75 4.34 4.01 1ucpA11 ALA 11 HB3 -0.05 0.01 0.07 -0.04 1.41 1.39 1ucpA11 LEU 12 H -0.12 0.70 0.00 -0.55 8.37 8.41 1ucpA11 LEU 12 HA -0.24 0.00 0.38 -0.75 4.35 3.74 1ucpA11 LEU 12 HB2 -0.13 0.08 0.14 -0.04 1.64 1.69 1ucpA11 LEU 12 HB3 -0.16 -0.09 0.02 -0.04 1.64 1.37 1ucpA11 LEU 12 HG -0.24 -0.01 0.01 -0.04 1.64 1.35 1ucpA11 LEU 12 HD13 -0.85 -0.00 -0.05 -0.04 0.93 -0.02 1ucpA11 LEU 12 HD23 -0.28 -0.02 -0.07 -0.04 0.89 0.47 1ucpA11 GLU 13 H -0.07 0.63 -0.13 -0.55 8.60 8.49 1ucpA11 GLU 13 HA -0.04 -0.03 0.51 -0.75 4.29 3.97 1ucpA11 GLU 13 HB2 -0.04 0.11 0.11 -0.04 2.09 2.24 1ucpA11 GLU 13 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.87 1ucpA11 GLU 13 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 1ucpA11 GLU 13 HG3 -0.03 -0.04 -0.08 -0.04 2.34 2.15 1ucpA11 ASN 14 H -0.05 0.45 -0.19 -0.55 8.53 8.20 1ucpA11 ASN 14 HA -0.02 -0.01 0.59 -0.75 4.76 4.57 1ucpA11 ASN 14 HB2 -0.04 0.09 0.19 -0.04 2.88 3.08 1ucpA11 ASN 14 HB3 -0.02 -0.14 0.12 -0.04 2.79 2.70 1ucpA11 ASN 14 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.96 1ucpA11 ASN 14 HD22 -0.02 -0.08 -0.01 -0.04 7.74 7.60 1ucpA11 LEU 15 H -0.06 0.27 -0.54 -0.55 8.37 7.49 1ucpA11 LEU 15 HA -0.02 0.00 0.68 -0.75 4.35 4.26 1ucpA11 LEU 15 HB2 -0.09 0.26 0.10 -0.04 1.64 1.87 1ucpA11 LEU 15 HB3 -0.04 -0.23 0.06 -0.04 1.64 1.40 1ucpA11 LEU 15 HG -0.12 0.20 -0.07 -0.04 1.64 1.61 1ucpA11 LEU 15 HD13 -0.10 -0.03 -0.18 -0.04 0.93 0.58 1ucpA11 LEU 15 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 1ucpA11 THR 16 H -0.01 -0.05 0.19 -0.55 8.28 7.86 1ucpA11 THR 16 HA -0.01 0.35 0.85 -0.75 4.39 4.82 1ucpA11 THR 16 HB -0.00 -0.05 0.22 -0.04 4.32 4.45 1ucpA11 THR 16 HG23 -0.01 0.07 -0.02 -0.04 1.22 1.23 1ucpA11 ALA 17 H -0.00 0.22 0.17 -0.55 8.40 8.24 1ucpA11 ALA 17 HA -0.00 0.16 0.51 -0.75 4.34 4.25 1ucpA11 ALA 17 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1ucpA11 GLU 18 H 0.00 0.05 -0.13 -0.55 8.60 7.98 1ucpA11 GLU 18 HA 0.01 0.17 0.56 -0.75 4.29 4.27 1ucpA11 GLU 18 HB2 0.01 0.04 0.09 -0.04 2.09 2.18 1ucpA11 GLU 18 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1ucpA11 GLU 18 HG2 0.01 0.01 -0.19 -0.04 2.34 2.14 1ucpA11 GLU 18 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1ucpA11 GLU 19 H 0.01 -0.01 -0.10 -0.55 8.60 7.96 1ucpA11 GLU 19 HA 0.04 0.13 0.40 -0.75 4.29 4.10 1ucpA11 GLU 19 HB2 0.00 -0.31 0.25 -0.04 2.09 1.99 1ucpA11 GLU 19 HB3 0.03 0.10 0.09 -0.04 1.99 2.17 1ucpA11 GLU 19 HG2 0.01 -0.07 0.08 -0.04 2.34 2.32 1ucpA11 GLU 19 HG3 0.01 0.07 0.10 -0.04 2.34 2.47 1ucpA11 LEU 20 H 0.01 0.64 -0.20 -0.55 8.37 8.27 1ucpA11 LEU 20 HA 0.02 0.00 0.41 -0.75 4.35 4.04 1ucpA11 LEU 20 HB2 -0.00 0.04 0.12 -0.04 1.64 1.76 1ucpA11 LEU 20 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.58 1ucpA11 LEU 20 HG -0.05 -0.03 -0.07 -0.04 1.64 1.44 1ucpA11 LEU 20 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.72 1ucpA11 LEU 20 HD23 -0.15 0.01 -0.03 -0.04 0.89 0.69 1ucpA11 LYS 21 H 0.03 0.41 -0.26 -0.55 8.42 8.04 1ucpA11 LYS 21 HA 0.04 0.02 0.35 -0.75 4.32 3.98 1ucpA11 LYS 21 HB2 0.02 0.08 0.19 -0.04 1.87 2.12 1ucpA11 LYS 21 HB3 0.02 0.12 0.22 -0.04 1.79 2.11 1ucpA11 LYS 21 HG2 0.02 0.00 -0.20 -0.04 1.46 1.24 1ucpA11 LYS 21 HG3 0.02 -0.03 0.00 -0.04 1.46 1.41 1ucpA11 LYS 21 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 1ucpA11 LYS 21 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 1ucpA11 LYS 21 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1ucpA11 LYS 21 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1ucpA11 LYS 22 H 0.05 0.55 -0.23 -0.55 8.42 8.23 1ucpA11 LYS 22 HA 0.03 0.00 0.41 -0.75 4.32 4.01 1ucpA11 LYS 22 HB2 0.05 0.05 0.21 -0.04 1.87 2.14 1ucpA11 LYS 22 HB3 0.04 -0.00 0.04 -0.04 1.79 1.82 1ucpA11 LYS 22 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 1ucpA11 LYS 22 HG3 0.02 -0.05 -0.01 -0.04 1.46 1.38 1ucpA11 LYS 22 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1ucpA11 LYS 22 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1ucpA11 LYS 22 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1ucpA11 LYS 22 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1ucpA11 PHE 23 H 0.19 0.75 -0.01 -0.55 8.34 8.72 1ucpA11 PHE 23 HA -0.01 -0.01 0.29 -0.75 4.62 4.13 1ucpA11 PHE 23 HB2 -0.01 0.00 0.07 -0.04 3.15 3.17 1ucpA11 PHE 23 HB3 -0.01 0.10 0.16 -0.04 3.06 3.27 1ucpA11 PHE 23 HD2 -0.02 0.02 -0.19 -0.04 7.28 7.06 1ucpA11 PHE 23 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.32 1ucpA11 PHE 23 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.15 1ucpA11 LYS 24 H 0.23 0.68 -0.15 -0.55 8.42 8.62 1ucpA11 LYS 24 HA 0.13 -0.03 0.26 -0.75 4.32 3.92 1ucpA11 LYS 24 HB2 0.08 0.14 0.06 -0.04 1.87 2.11 1ucpA11 LYS 24 HB3 0.07 -0.08 -0.07 -0.04 1.79 1.66 1ucpA11 LYS 24 HG2 0.16 -0.07 -0.13 -0.04 1.46 1.38 1ucpA11 LYS 24 HG3 0.21 0.03 -0.02 -0.04 1.46 1.64 1ucpA11 LYS 24 HD2 0.05 -0.07 -0.39 -0.04 1.69 1.24 1ucpA11 LYS 24 HD3 0.05 -0.04 -0.51 -0.04 1.68 1.13 1ucpA11 LYS 24 HE2 0.03 0.06 -0.17 -0.04 2.99 2.87 1ucpA11 LYS 24 HE3 0.01 -0.17 -0.16 -0.04 2.99 2.62 1ucpA11 LEU 25 H 0.03 0.60 -0.18 -0.55 8.37 8.28 1ucpA11 LEU 25 HA -0.00 -0.04 0.54 -0.75 4.35 4.10 1ucpA11 LEU 25 HB2 0.01 0.14 0.19 -0.04 1.64 1.93 1ucpA11 LEU 25 HB3 -0.00 -0.04 -0.07 -0.04 1.64 1.48 1ucpA11 LEU 25 HG 0.02 0.02 0.02 -0.04 1.64 1.65 1ucpA11 LEU 25 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.76 1ucpA11 LEU 25 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1ucpA11 LYS 26 H -0.05 0.73 -0.03 -0.55 8.42 8.52 1ucpA11 LYS 26 HA -0.06 -0.04 0.31 -0.75 4.32 3.78 1ucpA11 LYS 26 HB2 -0.17 0.11 0.17 -0.04 1.87 1.94 1ucpA11 LYS 26 HB3 -0.13 -0.06 0.04 -0.04 1.79 1.60 1ucpA11 LYS 26 HG2 -0.03 0.11 0.02 -0.04 1.46 1.52 1ucpA11 LYS 26 HG3 -0.04 -0.04 -0.10 -0.04 1.46 1.24 1ucpA11 LYS 26 HD2 -0.03 0.03 -0.09 -0.04 1.69 1.56 1ucpA11 LYS 26 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1ucpA11 LYS 26 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.81 1ucpA11 LYS 26 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1ucpA11 LEU 27 H -0.20 0.54 -0.19 -0.55 8.37 7.97 1ucpA11 LEU 27 HA -0.13 0.01 0.46 -0.75 4.35 3.94 1ucpA11 LEU 27 HB2 -0.10 0.13 0.06 -0.04 1.64 1.69 1ucpA11 LEU 27 HB3 -0.05 0.01 -0.00 -0.04 1.64 1.55 1ucpA11 LEU 27 HG -0.49 0.02 0.03 -0.04 1.64 1.15 1ucpA11 LEU 27 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 1ucpA11 LEU 27 HD23 -0.12 -0.02 0.03 -0.04 0.89 0.74 1ucpA11 LEU 28 H -0.04 0.41 -0.47 -0.55 8.37 7.72 1ucpA11 LEU 28 HA 0.00 0.16 0.78 -0.75 4.35 4.54 1ucpA11 LEU 28 HB2 0.00 -0.02 0.11 -0.04 1.64 1.69 1ucpA11 LEU 28 HB3 -0.00 0.04 0.26 -0.04 1.64 1.90 1ucpA11 LEU 28 HG 0.02 -0.09 0.09 -0.04 1.64 1.61 1ucpA11 LEU 28 HD13 0.01 -0.06 0.14 -0.04 0.93 0.97 1ucpA11 LEU 28 HD23 0.02 0.04 -0.00 -0.04 0.89 0.90 1ucpA11 SER 29 H -0.03 0.36 -0.64 -0.55 8.46 7.61 1ucpA11 SER 29 HA -0.01 0.05 0.65 -0.75 4.49 4.42 1ucpA11 SER 29 HB2 -0.02 0.11 -0.20 -0.04 3.95 3.79 1ucpA11 SER 29 HB3 -0.03 -0.00 0.19 -0.04 3.93 4.04 1ucpA11 VAL 30 H -0.04 0.45 0.18 -0.55 8.24 8.28 1ucpA11 VAL 30 HA -0.01 0.09 0.61 -0.75 4.13 4.06 1ucpA11 VAL 30 HB -0.03 -0.05 0.09 -0.04 2.12 2.10 1ucpA11 VAL 30 HG13 -0.05 0.01 0.06 -0.04 0.97 0.95 1ucpA11 VAL 30 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.80 1ucpA11 PRO 31 HA 0.02 0.05 0.54 -0.51 4.44 4.54 1ucpA11 PRO 31 HB2 0.02 0.07 -0.00 -0.04 2.28 2.33 1ucpA11 PRO 31 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 1ucpA11 PRO 31 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 1ucpA11 PRO 31 HG3 0.01 -0.01 0.09 -0.04 2.03 2.07 1ucpA11 PRO 31 HD2 -0.00 -0.00 0.26 -0.04 3.68 3.89 1ucpA11 PRO 31 HD3 0.00 0.28 0.27 -0.04 3.65 4.16 1ucpA11 LEU 32 H 0.05 0.11 0.17 -0.55 8.37 8.16 1ucpA11 LEU 32 HA 0.04 0.06 0.47 -0.75 4.35 4.16 1ucpA11 LEU 32 HB2 0.10 0.06 0.14 -0.04 1.64 1.90 1ucpA11 LEU 32 HB3 0.15 0.12 -0.02 -0.04 1.64 1.85 1ucpA11 LEU 32 HG 0.11 -0.29 0.14 -0.04 1.64 1.57 1ucpA11 LEU 32 HD13 0.06 -0.01 0.03 -0.04 0.93 0.97 1ucpA11 LEU 32 HD23 0.32 0.01 0.01 -0.04 0.89 1.19 1ucpA11 ARG 33 H 0.03 0.03 0.11 -0.55 8.46 8.09 1ucpA11 ARG 33 HA 0.00 0.06 0.32 -0.75 4.34 3.97 1ucpA11 ARG 33 HB2 -0.13 -0.01 0.09 -0.04 1.90 1.81 1ucpA11 ARG 33 HB3 -0.09 -0.01 0.13 -0.04 1.80 1.80 1ucpA11 ARG 33 HG2 -0.03 0.02 0.02 -0.04 1.67 1.65 1ucpA11 ARG 33 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.66 1ucpA11 ARG 33 HD2 -0.08 -0.01 0.02 -0.04 3.22 3.11 1ucpA11 ARG 33 HD3 -0.08 -0.00 0.02 -0.04 3.22 3.12 1ucpA11 GLU 34 H -0.01 0.04 0.16 -0.55 8.60 8.25 1ucpA11 GLU 34 HA 0.05 0.21 0.53 -0.75 4.29 4.33 1ucpA11 GLU 34 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1ucpA11 GLU 34 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1ucpA11 GLU 34 HG2 0.03 0.05 0.12 -0.04 2.34 2.49 1ucpA11 GLU 34 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1ucpA11 GLY 35 H 0.05 0.14 0.15 -0.55 8.43 8.23 1ucpA11 GLY 35 HA2 0.05 -0.01 0.35 -0.51 4.01 3.90 1ucpA11 GLY 35 HA3 0.10 0.05 0.43 -0.51 4.01 4.08 1ucpA11 TYR 36 H 0.20 0.21 -0.67 -0.55 8.29 7.48 1ucpA11 TYR 36 HA -0.03 0.11 0.68 -0.75 4.56 4.57 1ucpA11 TYR 36 HB2 0.01 0.10 -0.12 -0.04 3.06 3.01 1ucpA11 TYR 36 HB3 0.19 0.02 0.03 -0.04 2.98 3.18 1ucpA11 TYR 36 HD2 -0.32 -0.01 -0.33 -0.04 7.15 6.45 1ucpA11 TYR 36 HE2 -0.63 -0.07 -0.04 -0.04 6.85 6.08 1ucpA11 GLY 37 H 0.04 0.12 0.08 -0.55 8.43 8.13 1ucpA11 GLY 37 HA2 0.08 0.13 0.53 -0.51 4.01 4.24 1ucpA11 GLY 37 HA3 -0.07 0.03 0.25 -0.51 4.01 3.72 1ucpA11 ARG 38 H 0.30 0.21 0.10 -0.55 8.46 8.51 1ucpA11 ARG 38 HA 0.32 0.11 0.66 -0.75 4.34 4.68 1ucpA11 ARG 38 HB2 0.13 -0.06 0.03 -0.04 1.90 1.95 1ucpA11 ARG 38 HB3 0.11 0.10 -0.05 -0.04 1.80 1.93 1ucpA11 ARG 38 HG2 0.19 0.10 -0.03 -0.04 1.67 1.89 1ucpA11 ARG 38 HG3 0.16 -0.02 -0.47 -0.04 1.67 1.30 1ucpA11 ARG 38 HD2 0.08 -0.04 -0.02 -0.04 3.22 3.19 1ucpA11 ARG 38 HD3 0.08 0.05 0.08 -0.04 3.22 3.39 1ucpA11 ILE 39 H -0.00 0.19 0.04 -0.55 8.25 7.93 1ucpA11 ILE 39 HA -0.15 0.13 0.72 -0.75 4.18 4.12 1ucpA11 ILE 39 HB -0.16 0.01 0.05 -0.04 1.89 1.76 1ucpA11 ILE 39 HG12 -2.04 0.03 -0.10 -0.04 1.49 -0.66 1ucpA11 ILE 39 HG13 -0.82 -0.03 -0.06 -0.04 1.21 0.27 1ucpA11 ILE 39 HG23 -0.18 0.01 -0.07 -0.04 0.93 0.65 1ucpA11 ILE 39 HD13 -0.24 0.00 -0.08 -0.04 0.88 0.51 1ucpA11 PRO 40 HA 0.02 0.21 0.46 -0.51 4.44 4.61 1ucpA11 PRO 40 HB2 0.02 -0.08 0.05 -0.04 2.28 2.22 1ucpA11 PRO 40 HB3 0.03 0.14 0.07 -0.04 2.02 2.22 1ucpA11 PRO 40 HG2 0.02 -0.28 0.05 -0.04 2.03 1.78 1ucpA11 PRO 40 HG3 0.03 0.11 0.08 -0.04 2.03 2.21 1ucpA11 PRO 40 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 1ucpA11 PRO 40 HD3 0.06 0.33 0.24 -0.04 3.65 4.23 1ucpA11 ARG 41 H 0.01 0.23 0.18 -0.55 8.46 8.32 1ucpA11 ARG 41 HA 0.01 0.22 0.26 -0.75 4.34 4.08 1ucpA11 ARG 41 HB2 0.00 0.20 0.18 -0.04 1.90 2.24 1ucpA11 ARG 41 HB3 0.01 -0.05 0.17 -0.04 1.80 1.88 1ucpA11 ARG 41 HG2 0.02 -0.06 -0.15 -0.04 1.67 1.43 1ucpA11 ARG 41 HG3 0.01 0.04 -0.08 -0.04 1.67 1.60 1ucpA11 ARG 41 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 1ucpA11 ARG 41 HD3 0.01 -0.08 -0.16 -0.04 3.22 2.95 1ucpA11 GLY 42 H 0.01 0.10 -0.16 -0.55 8.43 7.84 1ucpA11 GLY 42 HA2 0.01 0.10 0.34 -0.51 4.01 3.95 1ucpA11 GLY 42 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 1ucpA11 ALA 43 H 0.01 0.17 -0.27 -0.55 8.40 7.76 1ucpA11 ALA 43 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1ucpA11 ALA 43 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1ucpA11 LEU 44 H 0.01 0.51 -0.24 -0.55 8.37 8.09 1ucpA11 LEU 44 HA 0.02 -0.04 0.31 -0.75 4.35 3.88 1ucpA11 LEU 44 HB2 0.03 0.13 0.06 -0.04 1.64 1.82 1ucpA11 LEU 44 HB3 0.08 -0.06 -0.03 -0.04 1.64 1.59 1ucpA11 LEU 44 HG -0.01 -0.02 -0.22 -0.04 1.64 1.35 1ucpA11 LEU 44 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 1ucpA11 LEU 44 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.81 1ucpA11 LEU 45 H 0.02 0.54 -0.16 -0.55 8.37 8.22 1ucpA11 LEU 45 HA 0.02 0.05 0.52 -0.75 4.35 4.18 1ucpA11 LEU 45 HB2 0.01 0.04 0.09 -0.04 1.64 1.75 1ucpA11 LEU 45 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.52 1ucpA11 LEU 45 HG 0.02 -0.06 -0.01 -0.04 1.64 1.54 1ucpA11 LEU 45 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1ucpA11 LEU 45 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1ucpA11 SER 46 H 0.01 0.41 -0.15 -0.55 8.46 8.19 1ucpA11 SER 46 HA 0.01 0.02 0.65 -0.75 4.49 4.42 1ucpA11 SER 46 HB2 0.01 -0.09 0.05 -0.04 3.95 3.88 1ucpA11 SER 46 HB3 0.01 -0.07 0.09 -0.04 3.93 3.92 1ucpA11 MET 47 H 0.01 0.41 -0.25 -0.55 8.47 8.09 1ucpA11 MET 47 HA 0.00 -0.06 0.53 -0.75 4.52 4.24 1ucpA11 MET 47 HB2 0.01 0.21 0.07 -0.04 2.15 2.40 1ucpA11 MET 47 HB3 0.00 -0.21 0.00 -0.04 2.03 1.78 1ucpA11 MET 47 HG2 0.01 -0.08 -0.09 -0.04 2.63 2.43 1ucpA11 MET 47 HG3 0.01 0.21 -0.07 -0.04 2.56 2.67 1ucpA11 MET 47 HE3 -0.01 -0.00 -0.15 -0.04 2.10 1.89 1ucpA11 ASP 48 H -0.01 -0.13 0.11 -0.55 8.40 7.83 1ucpA11 ASP 48 HA -0.02 0.33 0.63 -0.75 4.63 4.82 1ucpA11 ASP 48 HB2 -0.02 0.05 0.20 -0.04 2.71 2.90 1ucpA11 ASP 48 HB3 -0.01 0.18 0.04 -0.04 2.70 2.87 1ucpA11 ALA 49 H -0.03 0.17 0.12 -0.55 8.40 8.11 1ucpA11 ALA 49 HA -0.08 0.17 0.56 -0.75 4.34 4.24 1ucpA11 ALA 49 HB3 -0.06 0.07 -0.01 -0.04 1.41 1.37 1ucpA11 LEU 50 H -0.02 0.09 -0.02 -0.55 8.37 7.87 1ucpA11 LEU 50 HA -0.01 0.14 0.38 -0.75 4.35 4.10 1ucpA11 LEU 50 HB2 -0.01 0.05 0.10 -0.04 1.64 1.73 1ucpA11 LEU 50 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 1ucpA11 LEU 50 HG -0.00 0.02 -0.11 -0.04 1.64 1.51 1ucpA11 LEU 50 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1ucpA11 LEU 50 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1ucpA11 ASP 51 H -0.01 0.02 -0.13 -0.55 8.40 7.74 1ucpA11 ASP 51 HA 0.01 0.10 0.39 -0.75 4.63 4.37 1ucpA11 ASP 51 HB2 -0.00 -0.34 0.13 -0.04 2.71 2.46 1ucpA11 ASP 51 HB3 0.01 0.11 -0.06 -0.04 2.70 2.72 1ucpA11 LEU 52 H -0.01 0.30 -0.49 -0.55 8.37 7.63 1ucpA11 LEU 52 HA 0.01 0.02 0.42 -0.75 4.35 4.05 1ucpA11 LEU 52 HB2 -0.00 0.12 0.07 -0.04 1.64 1.78 1ucpA11 LEU 52 HB3 -0.04 0.07 0.14 -0.04 1.64 1.76 1ucpA11 LEU 52 HG 0.06 -0.13 -0.10 -0.04 1.64 1.43 1ucpA11 LEU 52 HD13 0.17 0.01 -0.06 -0.04 0.93 1.00 1ucpA11 LEU 52 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.63 1ucpA11 THR 53 H -0.01 0.53 -0.22 -0.55 8.28 8.04 1ucpA11 THR 53 HA 0.02 -0.02 0.29 -0.75 4.39 3.92 1ucpA11 THR 53 HB 0.00 0.10 0.21 -0.04 4.32 4.59 1ucpA11 THR 53 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1ucpA11 ASP 54 H 0.02 0.52 -0.09 -0.55 8.40 8.30 1ucpA11 ASP 54 HA 0.04 0.02 0.38 -0.75 4.63 4.31 1ucpA11 ASP 54 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 1ucpA11 ASP 54 HB3 0.03 -0.00 -0.01 -0.04 2.70 2.67 1ucpA11 LYS 55 H 0.03 0.58 -0.18 -0.55 8.42 8.30 1ucpA11 LYS 55 HA 0.07 0.00 0.37 -0.75 4.32 4.02 1ucpA11 LYS 55 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 1ucpA11 LYS 55 HB3 0.01 0.04 0.17 -0.04 1.79 1.97 1ucpA11 LYS 55 HG2 -0.08 -0.02 -0.10 -0.04 1.46 1.23 1ucpA11 LYS 55 HG3 0.02 -0.04 -0.19 -0.04 1.46 1.21 1ucpA11 LYS 55 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 1ucpA11 LYS 55 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.61 1ucpA11 LYS 55 HE2 0.09 -0.01 -0.04 -0.04 2.99 3.00 1ucpA11 LYS 55 HE3 0.20 -0.00 -0.04 -0.04 2.99 3.11 1ucpA11 LEU 56 H 0.06 0.86 0.01 -0.55 8.37 8.75 1ucpA11 LEU 56 HA 0.18 -0.03 0.28 -0.75 4.35 4.04 1ucpA11 LEU 56 HB2 0.10 -0.00 0.09 -0.04 1.64 1.78 1ucpA11 LEU 56 HB3 0.10 0.10 0.10 -0.04 1.64 1.91 1ucpA11 LEU 56 HG 0.14 -0.01 -0.05 -0.04 1.64 1.67 1ucpA11 LEU 56 HD13 0.14 0.02 -0.12 -0.04 0.93 0.94 1ucpA11 LEU 56 HD23 0.20 -0.01 -0.02 -0.04 0.89 1.02 1ucpA11 VAL 57 H 0.11 0.62 -0.17 -0.55 8.24 8.25 1ucpA11 VAL 57 HA 0.16 0.04 0.22 -0.75 4.13 3.79 1ucpA11 VAL 57 HB 0.07 0.18 0.10 -0.04 2.12 2.43 1ucpA11 VAL 57 HG13 0.06 -0.05 -0.17 -0.04 0.97 0.77 1ucpA11 VAL 57 HG23 0.07 -0.03 0.01 -0.04 0.95 0.95 1ucpA11 SER 58 H 0.10 0.57 -0.17 -0.55 8.46 8.41 1ucpA11 SER 58 HA 0.05 -0.01 0.37 -0.75 4.49 4.15 1ucpA11 SER 58 HB2 0.05 0.04 0.12 -0.04 3.95 4.12 1ucpA11 SER 58 HB3 0.07 0.06 0.08 -0.04 3.93 4.09 1ucpA11 PHE 59 H 0.20 0.64 -0.11 -0.55 8.34 8.52 1ucpA11 PHE 59 HA -0.15 0.00 0.44 -0.75 4.62 4.16 1ucpA11 PHE 59 HB2 -0.08 0.01 -0.01 -0.04 3.15 3.03 1ucpA11 PHE 59 HB3 -0.12 0.02 -0.01 -0.04 3.06 2.91 1ucpA11 PHE 59 HD2 -0.85 0.03 -0.22 -0.04 7.28 6.20 1ucpA11 PHE 59 HE2 -0.23 -0.04 -0.27 -0.04 7.38 6.80 1ucpA11 PHE 59 HZ -0.07 0.10 -0.36 -0.04 7.32 6.94 1ucpA11 TYR 60 H 0.27 0.40 -0.31 -0.55 8.29 8.10 1ucpA11 TYR 60 HA -0.04 0.12 0.83 -0.75 4.56 4.71 1ucpA11 TYR 60 HB2 0.25 0.12 0.18 -0.04 3.06 3.57 1ucpA11 TYR 60 HB3 0.34 -0.13 0.08 -0.04 2.98 3.23 1ucpA11 TYR 60 HD2 0.14 0.07 0.02 -0.04 7.15 7.33 1ucpA11 TYR 60 HE2 0.13 0.04 -0.04 -0.04 6.85 6.94 1ucpA11 LEU 61 H 0.34 0.33 0.26 -0.55 8.37 8.74 1ucpA11 LEU 61 HA 0.10 0.21 0.63 -0.75 4.35 4.53 1ucpA11 LEU 61 HB2 0.25 -0.22 -0.03 -0.04 1.64 1.60 1ucpA11 LEU 61 HB3 0.13 -0.18 0.09 -0.04 1.64 1.64 1ucpA11 LEU 61 HG 0.10 -0.06 0.02 -0.04 1.64 1.66 1ucpA11 LEU 61 HD13 0.02 0.09 0.14 -0.04 0.93 1.13 1ucpA11 LEU 61 HD23 0.00 0.05 -0.20 -0.04 0.89 0.71 1ucpA11 GLU 62 H 0.08 0.23 0.17 -0.55 8.60 8.54 1ucpA11 GLU 62 HA 0.08 0.13 0.47 -0.75 4.29 4.21 1ucpA11 GLU 62 HB2 0.05 -0.06 0.19 -0.04 2.09 2.23 1ucpA11 GLU 62 HB3 0.05 -0.03 0.09 -0.04 1.99 2.06 1ucpA11 GLU 62 HG2 0.04 0.03 0.07 -0.04 2.34 2.44 1ucpA11 GLU 62 HG3 0.05 0.08 0.05 -0.04 2.34 2.48 1ucpA11 THR 63 H 0.08 0.13 0.04 -0.55 8.28 7.99 1ucpA11 THR 63 HA 0.05 0.11 0.33 -0.75 4.39 4.12 1ucpA11 THR 63 HB 0.11 -0.04 0.13 -0.04 4.32 4.48 1ucpA11 THR 63 HG23 0.05 0.04 -0.02 -0.04 1.22 1.25 1ucpA11 TYR 64 H 0.24 0.10 -0.13 -0.55 8.29 7.94 1ucpA11 TYR 64 HA 0.06 0.08 0.38 -0.75 4.56 4.32 1ucpA11 TYR 64 HB2 0.21 0.03 0.05 -0.04 3.06 3.31 1ucpA11 TYR 64 HB3 0.18 0.03 -0.01 -0.04 2.98 3.14 1ucpA11 TYR 64 HD2 -0.06 0.01 -0.07 -0.04 7.15 6.98 1ucpA11 TYR 64 HE2 -0.22 0.04 -0.01 -0.04 6.85 6.62 1ucpA11 GLY 65 H 0.16 0.35 -0.53 -0.55 8.43 7.86 1ucpA11 GLY 65 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1ucpA11 GLY 65 HA3 0.10 0.16 0.26 -0.51 4.01 4.03 1ucpA11 ALA 66 H 0.01 0.46 -0.16 -0.55 8.40 8.16 1ucpA11 ALA 66 HA -0.01 0.03 0.47 -0.75 4.34 4.07 1ucpA11 ALA 66 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 1ucpA11 GLU 67 H -0.15 0.32 -0.27 -0.55 8.60 7.96 1ucpA11 GLU 67 HA -0.12 0.03 0.43 -0.75 4.29 3.87 1ucpA11 GLU 67 HB2 -0.16 0.01 0.10 -0.04 2.09 2.00 1ucpA11 GLU 67 HB3 -0.55 0.07 0.12 -0.04 1.99 1.58 1ucpA11 GLU 67 HG2 -0.16 -0.03 -0.04 -0.04 2.34 2.07 1ucpA11 GLU 67 HG3 -0.09 -0.01 0.01 -0.04 2.34 2.22 1ucpA11 LEU 68 H -0.51 0.74 0.01 -0.55 8.37 8.07 1ucpA11 LEU 68 HA -0.29 0.01 0.39 -0.75 4.35 3.70 1ucpA11 LEU 68 HB2 -0.55 0.01 0.08 -0.04 1.64 1.13 1ucpA11 LEU 68 HB3 -0.23 0.09 0.14 -0.04 1.64 1.60 1ucpA11 LEU 68 HG -0.20 -0.02 0.02 -0.04 1.64 1.40 1ucpA11 LEU 68 HD13 -0.43 0.00 -0.01 -0.04 0.93 0.44 1ucpA11 LEU 68 HD23 -0.04 -0.01 -0.24 -0.04 0.89 0.56 1ucpA11 THR 69 H -0.06 0.59 -0.23 -0.55 8.28 8.03 1ucpA11 THR 69 HA 0.29 0.00 0.34 -0.75 4.39 4.27 1ucpA11 THR 69 HB 0.04 0.09 0.18 -0.04 4.32 4.59 1ucpA11 THR 69 HG23 0.06 -0.03 -0.04 -0.04 1.22 1.17 1ucpA11 ALA 70 H -0.02 0.65 -0.05 -0.55 8.40 8.44 1ucpA11 ALA 70 HA 0.02 -0.09 0.31 -0.75 4.34 3.83 1ucpA11 ALA 70 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1ucpA11 ASN 71 H -0.07 0.69 -0.25 -0.55 8.53 8.35 1ucpA11 ASN 71 HA -0.05 -0.01 0.37 -0.75 4.76 4.32 1ucpA11 ASN 71 HB2 -0.11 0.05 0.06 -0.04 2.88 2.83 1ucpA11 ASN 71 HB3 -0.12 0.13 0.18 -0.04 2.79 2.93 1ucpA11 ASN 71 HD21 -0.10 0.05 -0.28 -0.04 7.03 6.66 1ucpA11 ASN 71 HD22 -0.06 -0.01 -0.14 -0.04 7.74 7.48 1ucpA11 VAL 72 H -0.11 0.65 0.02 -0.55 8.24 8.26 1ucpA11 VAL 72 HA -0.15 0.04 0.50 -0.75 4.13 3.76 1ucpA11 VAL 72 HB -0.41 0.08 0.17 -0.04 2.12 1.92 1ucpA11 VAL 72 HG13 -0.80 -0.02 -0.04 -0.04 0.97 0.07 1ucpA11 VAL 72 HG23 -0.38 0.03 0.02 -0.04 0.95 0.58 1ucpA11 LEU 73 H 0.07 0.65 -0.09 -0.55 8.37 8.46 1ucpA11 LEU 73 HA 0.12 -0.04 0.35 -0.75 4.35 4.03 1ucpA11 LEU 73 HB2 0.07 0.12 0.13 -0.04 1.64 1.92 1ucpA11 LEU 73 HB3 0.06 -0.15 -0.05 -0.04 1.64 1.45 1ucpA11 LEU 73 HG 0.36 0.16 0.01 -0.04 1.64 2.13 1ucpA11 LEU 73 HD13 0.05 -0.05 -0.27 -0.04 0.93 0.62 1ucpA11 LEU 73 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.85 1ucpA11 ARG 74 H 0.00 0.70 -0.10 -0.55 8.46 8.52 1ucpA11 ARG 74 HA 0.00 0.23 0.45 -0.75 4.34 4.26 1ucpA11 ARG 74 HB2 -0.01 -0.00 0.17 -0.04 1.90 2.02 1ucpA11 ARG 74 HB3 -0.02 0.12 0.17 -0.04 1.80 2.04 1ucpA11 ARG 74 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1ucpA11 ARG 74 HG3 -0.01 -0.08 0.04 -0.04 1.67 1.58 1ucpA11 ARG 74 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1ucpA11 ARG 74 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1ucpA11 ASP 75 H -0.03 0.47 -0.24 -0.55 8.40 8.05 1ucpA11 ASP 75 HA -0.02 0.01 0.52 -0.75 4.63 4.39 1ucpA11 ASP 75 HB2 -0.05 0.03 0.15 -0.04 2.71 2.80 1ucpA11 ASP 75 HB3 -0.05 0.10 0.16 -0.04 2.70 2.87 1ucpA11 MET 76 H -0.00 0.49 -0.15 -0.55 8.47 8.26 1ucpA11 MET 76 HA 0.00 0.03 0.46 -0.75 4.52 4.26 1ucpA11 MET 76 HB2 0.04 0.08 0.16 -0.04 2.15 2.39 1ucpA11 MET 76 HB3 0.03 -0.11 0.13 -0.04 2.03 2.04 1ucpA11 MET 76 HG2 0.03 -0.05 -0.06 -0.04 2.63 2.50 1ucpA11 MET 76 HG3 0.01 0.25 0.00 -0.04 2.56 2.78 1ucpA11 MET 76 HE3 0.09 -0.06 0.07 -0.04 2.10 2.16 1ucpA11 GLY 77 H 0.00 0.38 -0.66 -0.55 8.43 7.60 1ucpA11 GLY 77 HA2 0.00 0.09 0.25 -0.51 4.01 3.84 1ucpA11 GLY 77 HA3 0.00 0.06 0.64 -0.51 4.01 4.21 1ucpA11 LEU 78 H 0.01 0.33 -0.12 -0.55 8.37 8.05 1ucpA11 LEU 78 HA 0.01 -0.02 0.52 -0.75 4.35 4.10 1ucpA11 LEU 78 HB2 0.02 0.04 0.02 -0.04 1.64 1.69 1ucpA11 LEU 78 HB3 0.03 0.26 0.06 -0.04 1.64 1.95 1ucpA11 LEU 78 HG 0.01 -0.11 -0.01 -0.04 1.64 1.49 1ucpA11 LEU 78 HD13 0.03 0.03 -0.04 -0.04 0.93 0.90 1ucpA11 LEU 78 HD23 0.02 -0.03 -0.40 -0.04 0.89 0.44 1ucpA11 GLN 79 H 0.00 -0.02 0.21 -0.55 8.47 8.12 1ucpA11 GLN 79 HA 0.00 0.23 0.80 -0.75 4.36 4.63 1ucpA11 GLN 79 HB2 -0.00 0.00 0.05 -0.04 2.15 2.16 1ucpA11 GLN 79 HB3 -0.00 0.16 -0.11 -0.04 2.02 2.03 1ucpA11 GLN 79 HG2 -0.00 0.07 0.00 -0.04 2.40 2.43 1ucpA11 GLN 79 HG3 -0.00 0.02 0.11 -0.04 2.39 2.47 1ucpA11 GLN 79 HE21 -0.00 0.03 0.07 -0.04 6.97 7.02 1ucpA11 GLN 79 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1ucpA11 GLU 80 H 0.00 0.01 0.16 -0.55 8.60 8.23 1ucpA11 GLU 80 HA -0.00 0.16 0.40 -0.75 4.29 4.09 1ucpA11 GLU 80 HB2 -0.00 0.09 0.07 -0.04 2.09 2.20 1ucpA11 GLU 80 HB3 -0.00 0.08 0.14 -0.04 1.99 2.16 1ucpA11 GLU 80 HG2 -0.00 -0.16 0.13 -0.04 2.34 2.26 1ucpA11 GLU 80 HG3 -0.00 0.12 0.06 -0.04 2.34 2.48 1ucpA11 MET 81 H -0.00 0.12 -0.01 -0.55 8.47 8.04 1ucpA11 MET 81 HA -0.01 0.07 0.33 -0.75 4.52 4.15 1ucpA11 MET 81 HB2 -0.01 0.06 0.06 -0.04 2.15 2.22 1ucpA11 MET 81 HB3 0.00 -0.02 0.02 -0.04 2.03 2.00 1ucpA11 MET 81 HG2 -0.00 0.04 -0.15 -0.04 2.63 2.47 1ucpA11 MET 81 HG3 -0.01 -0.04 -0.04 -0.04 2.56 2.42 1ucpA11 MET 81 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.94 1ucpA11 ALA 82 H 0.01 0.03 -0.61 -0.55 8.40 7.27 1ucpA11 ALA 82 HA 0.01 0.03 0.36 -0.75 4.34 3.98 1ucpA11 ALA 82 HB3 0.00 0.06 0.03 -0.04 1.41 1.46 1ucpA11 GLY 83 H -0.00 0.53 -0.13 -0.55 8.43 8.28 1ucpA11 GLY 83 HA2 -0.01 0.02 0.37 -0.51 4.01 3.89 1ucpA11 GLY 83 HA3 -0.01 0.07 0.32 -0.51 4.01 3.89 1ucpA11 GLN 84 H -0.01 0.59 -0.10 -0.55 8.47 8.41 1ucpA11 GLN 84 HA -0.01 0.04 0.43 -0.75 4.36 4.06 1ucpA11 GLN 84 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.13 1ucpA11 GLN 84 HB3 -0.01 -0.01 -0.05 -0.04 2.02 1.91 1ucpA11 GLN 84 HG2 -0.01 -0.00 -0.03 -0.04 2.40 2.31 1ucpA11 GLN 84 HG3 -0.01 0.11 -0.05 -0.04 2.39 2.40 1ucpA11 GLN 84 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1ucpA11 GLN 84 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.59 1ucpA11 LEU 85 H -0.00 0.73 -0.09 -0.55 8.37 8.46 1ucpA11 LEU 85 HA -0.00 -0.02 0.35 -0.75 4.35 3.92 1ucpA11 LEU 85 HB2 -0.00 0.02 0.06 -0.04 1.64 1.68 1ucpA11 LEU 85 HB3 -0.00 0.17 0.19 -0.04 1.64 1.96 1ucpA11 LEU 85 HG 0.00 -0.03 -0.20 -0.04 1.64 1.37 1ucpA11 LEU 85 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.61 1ucpA11 LEU 85 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1ucpA11 GLN 86 H -0.00 0.55 -0.18 -0.55 8.47 8.30 1ucpA11 GLN 86 HA 0.01 -0.02 0.45 -0.75 4.36 4.04 1ucpA11 GLN 86 HB2 0.00 0.04 0.12 -0.04 2.15 2.26 1ucpA11 GLN 86 HB3 -0.00 0.14 0.15 -0.04 2.02 2.27 1ucpA11 GLN 86 HG2 0.03 0.11 -0.10 -0.04 2.40 2.40 1ucpA11 GLN 86 HG3 0.02 -0.07 0.03 -0.04 2.39 2.33 1ucpA11 GLN 86 HE21 0.00 0.04 -0.03 -0.04 6.97 6.95 1ucpA11 GLN 86 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.61 1ucpA11 ALA 87 H -0.01 0.51 -0.19 -0.55 8.40 8.16 1ucpA11 ALA 87 HA -0.06 0.09 -0.11 -0.75 4.34 3.51 1ucpA11 ALA 87 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1ucpA11 ALA 88 H -0.01 0.50 -0.39 -0.55 8.40 7.96 1ucpA11 ALA 88 HA -0.01 0.03 0.55 -0.75 4.34 4.15 1ucpA11 ALA 88 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1ucpA11 THR 89 H 0.01 0.54 -0.13 -0.55 8.28 8.16 1ucpA11 THR 89 HA 0.04 -0.18 0.18 -0.75 4.39 3.67 1ucpA11 THR 89 HB 0.05 0.18 0.21 -0.04 4.32 4.71 1ucpA11 THR 89 HG23 0.05 -0.07 -0.03 -0.04 1.22 1.12 1ucpA11 HIS 90 H 0.06 0.78 -0.12 -0.55 8.41 8.58 1ucpA11 HIS 90 HA 0.00 0.04 0.44 -0.75 4.63 4.37 1ucpA11 HIS 90 HB2 0.01 0.02 -0.04 -0.04 3.26 3.22 1ucpA11 HIS 90 HB3 0.01 -0.05 0.02 -0.04 3.20 3.13 1ucpA11 HIS 90 HD2 0.00 -0.05 -0.08 -0.04 6.97 6.80 1ucpA11 HIS 90 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 1ucpA11 GLN 91 H -0.21 0.16 -0.02 -0.55 8.47 7.85 1ucpA11 GLN 91 HA -0.15 0.05 0.41 -0.75 4.36 3.92 1ucpA11 GLN 91 HB2 -0.09 0.24 0.13 -0.04 2.15 2.38 1ucpA11 GLN 91 HB3 -0.15 -0.05 0.09 -0.04 2.02 1.88 1ucpA11 GLN 91 HG2 -0.10 -0.02 0.05 -0.04 2.40 2.28 1ucpA11 GLN 91 HG3 -0.07 -0.00 0.04 -0.04 2.39 2.32 1ucpA11 GLN 91 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1ucpA11 GLN 91 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61