============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 18 0.900 41.246 11.085 27.404 -99.200 -91.000 HIS 30 0.900 17.539 23.067 17.314 -99.200 -91.000 TYR 55 0.840 28.037 9.019 15.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plfB1 GLU 21 HA -0.00 -0.01 0.15 -0.75 4.29 3.68 1plfB1 GLU 21 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 1plfB1 GLU 21 HB3 0.00 -0.02 -0.15 -0.04 1.99 1.78 1plfB1 GLU 21 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 1plfB1 GLU 21 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.32 1plfB1 ASP 22 H 0.00 0.16 0.12 -0.55 8.40 8.14 1plfB1 ASP 22 HA 0.01 0.05 0.57 -0.75 4.63 4.50 1plfB1 ASP 22 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 1plfB1 ASP 22 HB3 0.01 -0.00 0.15 -0.04 2.70 2.82 1plfB1 LEU 23 H 0.01 0.19 0.14 -0.55 8.37 8.17 1plfB1 LEU 23 HA 0.02 0.16 0.93 -0.75 4.35 4.70 1plfB1 LEU 23 HB2 0.04 0.03 0.01 -0.04 1.64 1.68 1plfB1 LEU 23 HB3 0.04 0.08 0.08 -0.04 1.64 1.80 1plfB1 LEU 23 HG 0.04 -0.06 -0.07 -0.04 1.64 1.50 1plfB1 LEU 23 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1plfB1 LEU 23 HD23 0.02 -0.03 -0.23 -0.04 0.89 0.61 1plfB1 GLN 24 H 0.02 0.17 0.18 -0.55 8.47 8.29 1plfB1 GLN 24 HA 0.00 0.16 0.81 -0.75 4.36 4.57 1plfB1 GLN 24 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 1plfB1 GLN 24 HB3 0.00 0.03 -0.15 -0.04 2.02 1.86 1plfB1 GLN 24 HG2 0.01 -0.06 -0.05 -0.04 2.40 2.26 1plfB1 GLN 24 HG3 0.01 0.13 -0.28 -0.04 2.39 2.21 1plfB1 GLN 24 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1plfB1 GLN 24 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.57 1plfB1 CYS 25 H 0.00 0.09 0.17 -0.55 8.50 8.22 1plfB1 CYS 25 HA 0.05 0.05 0.46 -0.75 4.58 4.39 1plfB1 CYS 25 HB2 0.00 0.07 0.07 -0.04 2.97 3.07 1plfB1 CYS 25 HB3 0.01 -0.08 -0.02 -0.04 2.97 2.84 1plfB1 VAL 26 H 0.04 0.10 0.14 -0.55 8.24 7.97 1plfB1 VAL 26 HA 0.01 0.13 0.38 -0.75 4.13 3.91 1plfB1 VAL 26 HB 0.02 0.06 0.09 -0.04 2.12 2.24 1plfB1 VAL 26 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.94 1plfB1 VAL 26 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.90 1plfB1 CYS 27 H 0.01 0.03 -0.15 -0.55 8.50 7.85 1plfB1 CYS 27 HA 0.01 0.06 0.49 -0.75 4.58 4.38 1plfB1 CYS 27 HB2 0.00 0.02 0.04 -0.04 2.97 2.99 1plfB1 CYS 27 HB3 0.00 0.03 -0.17 -0.04 2.97 2.79 1plfB1 LEU 28 H 0.00 0.13 0.23 -0.55 8.37 8.19 1plfB1 LEU 28 HA 0.00 0.13 0.52 -0.75 4.35 4.24 1plfB1 LEU 28 HB2 0.00 0.05 0.20 -0.04 1.64 1.86 1plfB1 LEU 28 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 1plfB1 LEU 28 HG 0.00 0.05 0.02 -0.04 1.64 1.68 1plfB1 LEU 28 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1plfB1 LEU 28 HD23 0.00 -0.00 0.01 -0.04 0.89 0.85 1plfB1 LYS 29 H 0.00 0.12 0.17 -0.55 8.42 8.16 1plfB1 LYS 29 HA 0.00 0.19 0.77 -0.75 4.32 4.53 1plfB1 LYS 29 HB2 0.01 0.01 -0.18 -0.04 1.87 1.67 1plfB1 LYS 29 HB3 0.00 0.03 0.06 -0.04 1.79 1.85 1plfB1 LYS 29 HG2 0.00 0.10 -0.20 -0.04 1.46 1.32 1plfB1 LYS 29 HG3 0.00 -0.16 -0.17 -0.04 1.46 1.09 1plfB1 LYS 29 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1plfB1 LYS 29 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1plfB1 LYS 29 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1plfB1 LYS 29 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1plfB1 THR 30 H 0.01 0.16 0.11 -0.55 8.28 8.01 1plfB1 THR 30 HA 0.01 0.22 0.72 -0.75 4.39 4.59 1plfB1 THR 30 HB 0.01 -0.09 -0.27 -0.04 4.32 3.93 1plfB1 THR 30 HG23 0.00 0.00 -0.29 -0.04 1.22 0.89 1plfB1 THR 31 H 0.01 0.66 0.41 -0.55 8.28 8.82 1plfB1 THR 31 HA 0.01 0.13 0.88 -0.75 4.39 4.66 1plfB1 THR 31 HB 0.02 0.04 0.07 -0.04 4.32 4.41 1plfB1 THR 31 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 1plfB1 SER 32 H 0.01 0.10 0.17 -0.55 8.46 8.20 1plfB1 SER 32 HA 0.02 0.24 1.09 -0.75 4.49 5.08 1plfB1 SER 32 HB2 0.01 -0.01 -0.26 -0.04 3.95 3.65 1plfB1 SER 32 HB3 0.01 0.05 -0.01 -0.04 3.93 3.94 1plfB1 GLY 33 H 0.01 0.05 0.07 -0.55 8.43 8.02 1plfB1 GLY 33 HA2 -0.00 0.29 0.82 -0.51 4.01 4.60 1plfB1 GLY 33 HA3 0.00 0.01 0.41 -0.51 4.01 3.92 1plfB1 ILE 34 H 0.00 0.09 -0.47 -0.55 8.25 7.32 1plfB1 ILE 34 HA -0.02 0.24 0.86 -0.75 4.18 4.51 1plfB1 ILE 34 HB 0.00 0.04 -0.11 -0.04 1.89 1.78 1plfB1 ILE 34 HG12 0.02 0.01 -0.20 -0.04 1.49 1.28 1plfB1 ILE 34 HG13 0.01 -0.05 -0.12 -0.04 1.21 1.01 1plfB1 ILE 34 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 1plfB1 ILE 34 HD13 0.00 0.00 -0.48 -0.04 0.88 0.36 1plfB1 ASN 35 H -0.17 0.13 0.10 -0.55 8.53 8.04 1plfB1 ASN 35 HA -0.14 0.18 0.51 -0.75 4.76 4.56 1plfB1 ASN 35 HB2 -0.31 0.09 0.09 -0.04 2.88 2.72 1plfB1 ASN 35 HB3 -1.00 -0.05 0.15 -0.04 2.79 1.85 1plfB1 ASN 35 HD21 -0.09 0.04 -0.01 -0.04 7.03 6.93 1plfB1 ASN 35 HD22 -0.16 0.03 0.01 -0.04 7.74 7.58 1plfB1 PRO 36 HA -0.02 0.04 0.33 -0.51 4.44 4.27 1plfB1 PRO 36 HB2 -0.03 0.07 -0.03 -0.04 2.28 2.25 1plfB1 PRO 36 HB3 -0.02 0.02 -0.12 -0.04 2.02 1.86 1plfB1 PRO 36 HG2 -0.04 0.07 0.03 -0.04 2.03 2.04 1plfB1 PRO 36 HG3 -0.03 0.03 0.03 -0.04 2.03 2.01 1plfB1 PRO 36 HD2 -0.07 0.09 0.19 -0.04 3.68 3.85 1plfB1 PRO 36 HD3 -0.06 0.30 0.29 -0.04 3.65 4.14 1plfB1 ARG 37 H -0.10 0.02 -0.52 -0.55 8.46 7.31 1plfB1 ARG 37 HA 0.02 0.25 0.47 -0.75 4.34 4.33 1plfB1 ARG 37 HB2 0.05 -0.01 -0.05 -0.04 1.90 1.85 1plfB1 ARG 37 HB3 0.05 0.06 0.15 -0.04 1.80 2.01 1plfB1 ARG 37 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.56 1plfB1 ARG 37 HG3 -0.04 -0.06 -0.01 -0.04 1.67 1.52 1plfB1 ARG 37 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1plfB1 ARG 37 HD3 0.01 0.04 -0.00 -0.04 3.22 3.23 1plfB1 HIS 38 H -0.01 0.57 -0.21 -0.55 8.41 8.21 1plfB1 HIS 38 HA 0.00 0.18 0.74 -0.75 4.63 4.81 1plfB1 HIS 38 HB2 0.01 0.05 -0.01 -0.04 3.26 3.27 1plfB1 HIS 38 HB3 0.00 -0.10 0.13 -0.04 3.20 3.19 1plfB1 HIS 38 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 1plfB1 HIS 38 HE1 0.00 0.03 -0.06 -0.04 7.75 7.69 1plfB1 ILE 39 H 0.07 0.32 -0.22 -0.55 8.25 7.87 1plfB1 ILE 39 HA 0.05 0.07 0.73 -0.75 4.18 4.28 1plfB1 ILE 39 HB 0.03 0.17 0.04 -0.04 1.89 2.10 1plfB1 ILE 39 HG12 0.02 0.04 -0.10 -0.04 1.49 1.41 1plfB1 ILE 39 HG13 0.03 -0.05 -0.12 -0.04 1.21 1.03 1plfB1 ILE 39 HG23 0.03 -0.03 -0.27 -0.04 0.93 0.62 1plfB1 ILE 39 HD13 0.04 -0.03 -0.30 -0.04 0.88 0.55 1plfB1 SER 40 H 0.03 0.71 0.28 -0.55 8.46 8.93 1plfB1 SER 40 HA 0.02 0.20 0.81 -0.75 4.49 4.77 1plfB1 SER 40 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1plfB1 SER 40 HB3 0.02 -0.10 -0.10 -0.04 3.93 3.70 1plfB1 SER 41 H 0.02 0.27 0.21 -0.55 8.46 8.41 1plfB1 SER 41 HA 0.02 0.20 0.82 -0.75 4.49 4.77 1plfB1 SER 41 HB2 0.01 0.11 -0.05 -0.04 3.95 3.98 1plfB1 SER 41 HB3 0.01 -0.07 -0.20 -0.04 3.93 3.63 1plfB1 LEU 42 H 0.02 0.31 0.14 -0.55 8.37 8.29 1plfB1 LEU 42 HA 0.02 0.20 0.99 -0.75 4.35 4.80 1plfB1 LEU 42 HB2 0.04 -0.01 -0.13 -0.04 1.64 1.50 1plfB1 LEU 42 HB3 0.04 0.02 0.00 -0.04 1.64 1.65 1plfB1 LEU 42 HG 0.02 0.04 -0.34 -0.04 1.64 1.32 1plfB1 LEU 42 HD13 0.03 0.00 -0.25 -0.04 0.93 0.68 1plfB1 LEU 42 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 1plfB1 GLU 43 H 0.01 0.73 0.27 -0.55 8.60 9.06 1plfB1 GLU 43 HA -0.00 0.19 0.95 -0.75 4.29 4.68 1plfB1 GLU 43 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.05 1plfB1 GLU 43 HB3 -0.01 -0.08 0.12 -0.04 1.99 1.98 1plfB1 GLU 43 HG2 -0.01 0.02 -0.15 -0.04 2.34 2.16 1plfB1 GLU 43 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 1plfB1 VAL 44 H -0.01 0.24 0.12 -0.55 8.24 8.04 1plfB1 VAL 44 HA -0.04 0.27 1.07 -0.75 4.13 4.67 1plfB1 VAL 44 HB -0.02 -0.00 0.16 -0.04 2.12 2.22 1plfB1 VAL 44 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 1plfB1 VAL 44 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 1plfB1 ILE 45 H -0.02 0.62 0.30 -0.55 8.25 8.60 1plfB1 ILE 45 HA -0.01 0.12 0.92 -0.75 4.18 4.45 1plfB1 ILE 45 HB 0.05 -0.04 0.10 -0.04 1.89 1.95 1plfB1 ILE 45 HG12 -0.03 0.03 -0.21 -0.04 1.49 1.25 1plfB1 ILE 45 HG13 -0.01 0.01 -0.19 -0.04 1.21 0.98 1plfB1 ILE 45 HG23 -0.06 0.06 -0.03 -0.04 0.93 0.87 1plfB1 ILE 45 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1plfB1 GLY 46 H 0.02 0.11 0.15 -0.55 8.43 8.17 1plfB1 GLY 46 HA2 0.02 0.01 0.41 -0.51 4.01 3.94 1plfB1 GLY 46 HA3 0.04 0.06 0.35 -0.51 4.01 3.95 1plfB1 ALA 47 H 0.02 0.03 0.09 -0.55 8.40 7.99 1plfB1 ALA 47 HA -0.07 0.29 0.25 -0.75 4.34 4.06 1plfB1 ALA 47 HB3 -0.04 -0.02 -0.11 -0.04 1.41 1.20 1plfB1 GLY 48 H -0.35 0.89 0.23 -0.55 8.43 8.65 1plfB1 GLY 48 HA2 -0.00 0.11 0.40 -0.51 4.01 4.00 1plfB1 GLY 48 HA3 0.10 -0.03 0.31 -0.51 4.01 3.88 1plfB1 LEU 49 H 0.06 0.16 0.11 -0.55 8.37 8.15 1plfB1 LEU 49 HA -0.05 0.17 0.48 -0.75 4.35 4.20 1plfB1 LEU 49 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 1plfB1 LEU 49 HB3 0.00 0.06 0.08 -0.04 1.64 1.74 1plfB1 LEU 49 HG 0.01 -0.05 0.04 -0.04 1.64 1.60 1plfB1 LEU 49 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1plfB1 LEU 49 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1plfB1 HIS 50 H 0.05 0.00 -0.20 -0.55 8.41 7.72 1plfB1 HIS 50 HA -0.00 0.10 0.30 -0.75 4.63 4.27 1plfB1 HIS 50 HB2 -0.00 0.04 -0.07 -0.04 3.26 3.20 1plfB1 HIS 50 HB3 -0.00 -0.04 0.01 -0.04 3.20 3.12 1plfB1 HIS 50 HD2 -0.01 -0.05 -0.30 -0.04 6.97 6.56 1plfB1 HIS 50 HE1 -0.01 0.10 -0.44 -0.04 7.75 7.36 1plfB1 CYS 51 H -0.74 0.14 -0.47 -0.55 8.50 6.88 1plfB1 CYS 51 HA -0.13 0.12 0.36 -0.75 4.58 4.18 1plfB1 CYS 51 HB2 0.02 0.09 -0.12 -0.04 2.97 2.91 1plfB1 CYS 51 HB3 -0.18 0.04 -0.04 -0.04 2.97 2.74 1plfB1 PRO 52 HA -0.10 0.13 0.54 -0.51 4.44 4.49 1plfB1 PRO 52 HB2 -0.04 0.00 0.07 -0.04 2.28 2.27 1plfB1 PRO 52 HB3 -0.06 0.05 0.11 -0.04 2.02 2.08 1plfB1 PRO 52 HG2 -0.04 0.02 0.01 -0.04 2.03 1.97 1plfB1 PRO 52 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 1plfB1 PRO 52 HD2 -0.07 0.07 0.20 -0.04 3.68 3.84 1plfB1 PRO 52 HD3 -0.08 0.21 0.10 -0.04 3.65 3.84 1plfB1 SER 53 H -0.07 0.11 -0.28 -0.55 8.46 7.68 1plfB1 SER 53 HA -0.03 0.20 0.81 -0.75 4.49 4.71 1plfB1 SER 53 HB2 -0.02 0.07 0.12 -0.04 3.95 4.08 1plfB1 SER 53 HB3 -0.03 0.03 0.06 -0.04 3.93 3.95 1plfB1 PRO 54 HA 0.01 0.46 0.51 -0.51 4.44 4.91 1plfB1 PRO 54 HB2 -0.05 -0.04 -0.00 -0.04 2.28 2.15 1plfB1 PRO 54 HB3 -0.02 0.02 0.07 -0.04 2.02 2.06 1plfB1 PRO 54 HG2 -0.03 0.03 0.07 -0.04 2.03 2.07 1plfB1 PRO 54 HG3 -0.01 -0.05 0.09 -0.04 2.03 2.02 1plfB1 PRO 54 HD2 -0.03 0.06 0.20 -0.04 3.68 3.87 1plfB1 PRO 54 HD3 -0.02 0.17 0.25 -0.04 3.65 4.01 1plfB1 GLN 55 H 0.00 0.44 0.36 -0.55 8.47 8.73 1plfB1 GLN 55 HA -0.02 0.17 0.93 -0.75 4.36 4.68 1plfB1 GLN 55 HB2 0.02 -0.04 0.06 -0.04 2.15 2.15 1plfB1 GLN 55 HB3 0.00 -0.06 0.02 -0.04 2.02 1.94 1plfB1 GLN 55 HG2 0.01 0.01 -0.10 -0.04 2.40 2.27 1plfB1 GLN 55 HG3 0.02 0.18 -0.58 -0.04 2.39 1.97 1plfB1 GLN 55 HE21 0.13 -0.06 -0.02 -0.04 6.97 6.98 1plfB1 GLN 55 HE22 0.13 0.12 -0.06 -0.04 7.69 7.84 1plfB1 LEU 56 H -0.03 0.24 0.17 -0.55 8.37 8.20 1plfB1 LEU 56 HA -0.05 0.34 0.87 -0.75 4.35 4.76 1plfB1 LEU 56 HB2 -0.06 -0.02 0.16 -0.04 1.64 1.69 1plfB1 LEU 56 HB3 -0.05 0.00 -0.01 -0.04 1.64 1.54 1plfB1 LEU 56 HG -0.19 -0.01 -0.25 -0.04 1.64 1.15 1plfB1 LEU 56 HD13 -0.43 -0.02 -0.22 -0.04 0.93 0.22 1plfB1 LEU 56 HD23 -0.25 0.03 -0.06 -0.04 0.89 0.57 1plfB1 ILE 57 H -0.01 0.60 0.23 -0.55 8.25 8.52 1plfB1 ILE 57 HA 0.00 0.32 1.09 -0.75 4.18 4.83 1plfB1 ILE 57 HB -0.00 -0.03 0.12 -0.04 1.89 1.95 1plfB1 ILE 57 HG12 0.00 0.02 -0.13 -0.04 1.49 1.34 1plfB1 ILE 57 HG13 -0.00 -0.13 -0.43 -0.04 1.21 0.60 1plfB1 ILE 57 HG23 0.01 0.02 -0.14 -0.04 0.93 0.77 1plfB1 ILE 57 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 1plfB1 ALA 58 H 0.01 0.53 0.29 -0.55 8.40 8.69 1plfB1 ALA 58 HA 0.02 0.31 0.99 -0.75 4.34 4.90 1plfB1 ALA 58 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 1plfB1 THR 59 H 0.02 0.53 0.28 -0.55 8.28 8.56 1plfB1 THR 59 HA 0.02 0.24 1.05 -0.75 4.39 4.94 1plfB1 THR 59 HB 0.01 -0.11 0.07 -0.04 4.32 4.25 1plfB1 THR 59 HG23 0.01 0.12 -0.10 -0.04 1.22 1.21 1plfB1 LEU 60 H 0.02 0.86 0.27 -0.55 8.37 8.98 1plfB1 LEU 60 HA 0.05 0.33 0.78 -0.75 4.35 4.76 1plfB1 LEU 60 HB2 0.02 0.02 0.17 -0.04 1.64 1.82 1plfB1 LEU 60 HB3 0.03 -0.03 0.16 -0.04 1.64 1.76 1plfB1 LEU 60 HG 0.04 -0.01 -0.18 -0.04 1.64 1.45 1plfB1 LEU 60 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 1plfB1 LEU 60 HD23 0.12 0.02 -0.17 -0.04 0.89 0.81 1plfB1 LYS 61 H 0.02 0.60 0.25 -0.55 8.42 8.74 1plfB1 LYS 61 HA 0.01 0.11 0.43 -0.75 4.32 4.11 1plfB1 LYS 61 HB2 -0.01 0.00 0.05 -0.04 1.87 1.87 1plfB1 LYS 61 HB3 -0.01 0.02 0.00 -0.04 1.79 1.76 1plfB1 LYS 61 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 1plfB1 LYS 61 HG3 0.02 -0.05 -0.21 -0.04 1.46 1.18 1plfB1 LYS 61 HD2 0.03 -0.03 -0.14 -0.04 1.69 1.52 1plfB1 LYS 61 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 1plfB1 LYS 61 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1plfB1 LYS 61 HE3 0.04 0.14 -0.28 -0.04 2.99 2.85 1plfB1 THR 62 H -0.01 -0.01 -0.37 -0.55 8.28 7.34 1plfB1 THR 62 HA -0.02 0.17 0.60 -0.75 4.39 4.38 1plfB1 THR 62 HB -0.02 0.05 0.12 -0.04 4.32 4.43 1plfB1 THR 62 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 1plfB1 GLY 63 H 0.00 0.52 -0.41 -0.55 8.43 7.99 1plfB1 GLY 63 HA2 0.00 0.06 0.24 -0.51 4.01 3.80 1plfB1 GLY 63 HA3 0.00 0.17 0.52 -0.51 4.01 4.19 1plfB1 ARG 64 H 0.00 -0.05 -0.33 -0.55 8.46 7.54 1plfB1 ARG 64 HA 0.01 0.10 0.50 -0.75 4.34 4.19 1plfB1 ARG 64 HB2 0.01 0.02 0.03 -0.04 1.90 1.92 1plfB1 ARG 64 HB3 0.01 -0.10 -0.02 -0.04 1.80 1.65 1plfB1 ARG 64 HG2 0.01 0.11 -0.13 -0.04 1.67 1.63 1plfB1 ARG 64 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 1plfB1 ARG 64 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1plfB1 ARG 64 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.08 1plfB1 LYS 65 H 0.01 0.19 0.26 -0.55 8.42 8.32 1plfB1 LYS 65 HA 0.01 0.31 0.98 -0.75 4.32 4.87 1plfB1 LYS 65 HB2 0.01 -0.03 0.10 -0.04 1.87 1.90 1plfB1 LYS 65 HB3 0.01 0.00 0.00 -0.04 1.79 1.76 1plfB1 LYS 65 HG2 0.01 0.01 -0.14 -0.04 1.46 1.30 1plfB1 LYS 65 HG3 0.01 0.12 -0.04 -0.04 1.46 1.50 1plfB1 LYS 65 HD2 0.00 0.00 -0.03 -0.04 1.69 1.63 1plfB1 LYS 65 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 1plfB1 LYS 65 HE2 0.00 -0.02 -0.12 -0.04 2.99 2.81 1plfB1 LYS 65 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 1plfB1 ILE 66 H 0.01 0.55 0.37 -0.55 8.25 8.63 1plfB1 ILE 66 HA 0.01 0.16 0.82 -0.75 4.18 4.42 1plfB1 ILE 66 HB 0.02 0.01 0.05 -0.04 1.89 1.93 1plfB1 ILE 66 HG12 0.02 0.13 0.04 -0.04 1.49 1.64 1plfB1 ILE 66 HG13 0.02 -0.03 -0.49 -0.04 1.21 0.67 1plfB1 ILE 66 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 1plfB1 ILE 66 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.66 1plfB1 CYS 67 H 0.01 0.22 0.30 -0.55 8.50 8.48 1plfB1 CYS 67 HA 0.01 0.44 1.03 -0.75 4.58 5.30 1plfB1 CYS 67 HB2 0.01 0.23 0.18 -0.04 2.97 3.34 1plfB1 CYS 67 HB3 0.00 0.02 0.09 -0.04 2.97 3.04 1plfB1 LEU 68 H 0.00 0.52 0.35 -0.55 8.37 8.70 1plfB1 LEU 68 HA 0.03 0.21 0.86 -0.75 4.35 4.69 1plfB1 LEU 68 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.58 1plfB1 LEU 68 HB3 0.08 -0.01 0.05 -0.04 1.64 1.71 1plfB1 LEU 68 HG 0.03 0.01 -0.18 -0.04 1.64 1.46 1plfB1 LEU 68 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.82 1plfB1 LEU 68 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 1plfB1 ASP 69 H 0.04 0.21 0.16 -0.55 8.40 8.25 1plfB1 ASP 69 HA 0.00 0.15 0.82 -0.75 4.63 4.85 1plfB1 ASP 69 HB2 0.02 0.07 0.00 -0.04 2.71 2.76 1plfB1 ASP 69 HB3 0.03 0.02 0.12 -0.04 2.70 2.83 1plfB1 GLN 70 H -0.03 0.28 0.14 -0.55 8.47 8.32 1plfB1 GLN 70 HA -0.19 0.08 0.39 -0.75 4.36 3.89 1plfB1 GLN 70 HB2 -0.18 0.04 0.05 -0.04 2.15 2.02 1plfB1 GLN 70 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.03 1plfB1 GLN 70 HG2 0.01 0.01 -0.34 -0.04 2.40 2.03 1plfB1 GLN 70 HG3 -0.09 0.00 0.02 -0.04 2.39 2.28 1plfB1 GLN 70 HE21 -0.03 0.02 -0.00 -0.04 6.97 6.92 1plfB1 GLN 70 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 1plfB1 GLN 71 H 0.05 -0.05 -0.69 -0.55 8.47 7.23 1plfB1 GLN 71 HA 0.08 0.22 0.68 -0.75 4.36 4.58 1plfB1 GLN 71 HB2 0.03 0.05 0.01 -0.04 2.15 2.19 1plfB1 GLN 71 HB3 0.03 -0.06 0.01 -0.04 2.02 1.96 1plfB1 GLN 71 HG2 0.03 -0.01 0.06 -0.04 2.40 2.43 1plfB1 GLN 71 HG3 0.03 0.03 0.17 -0.04 2.39 2.58 1plfB1 GLN 71 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1plfB1 GLN 71 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 1plfB1 ASN 72 H 0.15 0.42 -0.47 -0.55 8.53 8.09 1plfB1 ASN 72 HA 0.04 0.17 0.66 -0.75 4.76 4.87 1plfB1 ASN 72 HB2 0.04 0.02 -0.06 -0.04 2.88 2.85 1plfB1 ASN 72 HB3 0.08 0.07 0.22 -0.04 2.79 3.12 1plfB1 ASN 72 HD21 0.00 0.11 0.08 -0.04 7.03 7.18 1plfB1 ASN 72 HD22 0.01 -0.23 0.10 -0.04 7.74 7.57 1plfB1 PRO 73 HA -0.26 0.14 0.52 -0.51 4.44 4.33 1plfB1 PRO 73 HB2 -0.10 0.02 0.05 -0.04 2.28 2.20 1plfB1 PRO 73 HB3 -0.08 0.09 0.08 -0.04 2.02 2.07 1plfB1 PRO 73 HG2 -0.04 0.03 -0.05 -0.04 2.03 1.92 1plfB1 PRO 73 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 1plfB1 PRO 73 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 1plfB1 PRO 73 HD3 -0.00 0.24 0.09 -0.04 3.65 3.94 1plfB1 LEU 74 H -0.01 0.08 -0.50 -0.55 8.37 7.39 1plfB1 LEU 74 HA -0.05 0.08 0.44 -0.75 4.35 4.07 1plfB1 LEU 74 HB2 -0.01 0.07 0.11 -0.04 1.64 1.77 1plfB1 LEU 74 HB3 0.03 -0.01 0.10 -0.04 1.64 1.72 1plfB1 LEU 74 HG 0.02 -0.05 -0.23 -0.04 1.64 1.34 1plfB1 LEU 74 HD13 -0.02 0.00 0.05 -0.04 0.93 0.92 1plfB1 LEU 74 HD23 0.01 0.04 0.01 -0.04 0.89 0.91 1plfB1 TYR 75 H 0.10 0.34 -0.26 -0.55 8.29 7.92 1plfB1 TYR 75 HA -0.00 0.01 0.25 -0.75 4.56 4.06 1plfB1 TYR 75 HB2 0.00 -0.01 0.00 -0.04 3.06 3.01 1plfB1 TYR 75 HB3 0.00 -0.01 -0.01 -0.04 2.98 2.92 1plfB1 TYR 75 HD2 0.00 0.10 -0.08 -0.04 7.15 7.13 1plfB1 TYR 75 HE2 0.00 0.14 -0.03 -0.04 6.85 6.93 1plfB1 LYS 76 H -0.62 0.30 -0.50 -0.55 8.42 7.04 1plfB1 LYS 76 HA -0.23 0.07 0.37 -0.75 4.32 3.77 1plfB1 LYS 76 HB2 -0.31 0.15 0.12 -0.04 1.87 1.79 1plfB1 LYS 76 HB3 -0.17 0.00 -0.04 -0.04 1.79 1.54 1plfB1 LYS 76 HG2 -0.16 0.02 0.01 -0.04 1.46 1.29 1plfB1 LYS 76 HG3 -0.56 -0.03 -0.02 -0.04 1.46 0.80 1plfB1 LYS 76 HD2 -0.53 -0.05 0.06 -0.04 1.69 1.14 1plfB1 LYS 76 HD3 -0.20 0.01 0.03 -0.04 1.68 1.48 1plfB1 LYS 76 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1plfB1 LYS 76 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.89 1plfB1 LYS 77 H -0.12 0.38 -0.10 -0.55 8.42 8.02 1plfB1 LYS 77 HA -0.05 0.08 0.48 -0.75 4.32 4.08 1plfB1 LYS 77 HB2 -0.05 0.12 0.17 -0.04 1.87 2.07 1plfB1 LYS 77 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.69 1plfB1 LYS 77 HG2 -0.05 0.00 0.04 -0.04 1.46 1.41 1plfB1 LYS 77 HG3 -0.08 0.05 0.05 -0.04 1.46 1.44 1plfB1 LYS 77 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.64 1plfB1 LYS 77 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 1plfB1 LYS 77 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 1plfB1 LYS 77 HE3 -0.05 -0.05 -0.12 -0.04 2.99 2.73 1plfB1 ILE 78 H -0.02 0.42 -0.14 -0.55 8.25 7.96 1plfB1 ILE 78 HA 0.00 0.06 0.41 -0.75 4.18 3.90 1plfB1 ILE 78 HB 0.05 0.14 0.11 -0.04 1.89 2.15 1plfB1 ILE 78 HG12 0.01 0.01 -0.02 -0.04 1.49 1.44 1plfB1 ILE 78 HG13 0.00 0.01 -0.03 -0.04 1.21 1.16 1plfB1 ILE 78 HG23 0.04 0.01 -0.18 -0.04 0.93 0.75 1plfB1 ILE 78 HD13 0.04 -0.02 -0.19 -0.04 0.88 0.67 1plfB1 ILE 79 H 0.02 0.45 -0.14 -0.55 8.25 8.04 1plfB1 ILE 79 HA 0.03 0.03 0.26 -0.75 4.18 3.75 1plfB1 ILE 79 HB 0.03 0.09 0.08 -0.04 1.89 2.05 1plfB1 ILE 79 HG12 0.07 -0.01 -0.01 -0.04 1.49 1.50 1plfB1 ILE 79 HG13 0.10 -0.01 0.02 -0.04 1.21 1.28 1plfB1 ILE 79 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 1plfB1 ILE 79 HD13 0.17 -0.01 -0.07 -0.04 0.88 0.93 1plfB1 LYS 80 H -0.01 0.26 -0.50 -0.55 8.42 7.62 1plfB1 LYS 80 HA -0.00 0.06 0.49 -0.75 4.32 4.11 1plfB1 LYS 80 HB2 -0.03 0.11 0.15 -0.04 1.87 2.06 1plfB1 LYS 80 HB3 -0.02 0.13 0.14 -0.04 1.79 2.00 1plfB1 LYS 80 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 1plfB1 LYS 80 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 1plfB1 LYS 80 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1plfB1 LYS 80 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.61 1plfB1 LYS 80 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1plfB1 LYS 80 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1plfB1 ARG 81 H -0.01 0.50 -0.06 -0.55 8.46 8.34 1plfB1 ARG 81 HA -0.00 0.00 0.45 -0.75 4.34 4.04 1plfB1 ARG 81 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.88 1plfB1 ARG 81 HB3 -0.00 0.10 0.17 -0.04 1.80 2.02 1plfB1 ARG 81 HG2 0.00 0.07 -0.27 -0.04 1.67 1.44 1plfB1 ARG 81 HG3 0.01 -0.00 -0.21 -0.04 1.67 1.42 1plfB1 ARG 81 HD2 -0.01 0.01 0.01 -0.04 3.22 3.20 1plfB1 ARG 81 HD3 -0.01 -0.11 -0.11 -0.04 3.22 2.95 1plfB1 LEU 82 H 0.01 0.64 -0.14 -0.55 8.37 8.34 1plfB1 LEU 82 HA 0.01 0.06 0.42 -0.75 4.35 4.08 1plfB1 LEU 82 HB2 0.02 0.03 0.01 -0.04 1.64 1.65 1plfB1 LEU 82 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 1plfB1 LEU 82 HG 0.02 0.08 -0.11 -0.04 1.64 1.59 1plfB1 LEU 82 HD13 0.02 -0.04 -0.25 -0.04 0.93 0.62 1plfB1 LEU 82 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 1plfB1 LEU 83 H 0.01 0.30 -0.39 -0.55 8.37 7.73 1plfB1 LEU 83 HA 0.01 0.08 0.56 -0.75 4.35 4.24 1plfB1 LEU 83 HB2 0.01 0.08 0.14 -0.04 1.64 1.82 1plfB1 LEU 83 HB3 0.01 -0.05 0.14 -0.04 1.64 1.69 1plfB1 LEU 83 HG 0.01 0.07 0.02 -0.04 1.64 1.70 1plfB1 LEU 83 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 1plfB1 LEU 83 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1plfB1 LYS 84 H 0.00 0.21 -0.70 -0.55 8.42 7.38 1plfB1 LYS 84 HA 0.00 0.04 0.35 -0.75 4.32 3.97 1plfB1 LYS 84 HB2 0.00 0.22 0.21 -0.04 1.87 2.26 1plfB1 LYS 84 HB3 0.00 -0.09 0.07 -0.04 1.79 1.73 1plfB1 LYS 84 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 1plfB1 LYS 84 HG3 -0.00 0.15 0.01 -0.04 1.46 1.58 1plfB1 LYS 84 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 1plfB1 LYS 84 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 1plfB1 LYS 84 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1plfB1 LYS 84 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1plfB1 SER 85 H 0.01 0.11 -0.01 -0.55 8.46 8.02 1plfB1 SER 85 HA 0.01 0.05 0.16 -0.75 4.49 3.96 1plfB1 SER 85 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.87 1plfB1 SER 85 HB3 0.00 0.93 0.98 -0.04 3.93 5.80