============================================================================= 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. TYR 6 0.840 4.190 5.886 -6.710 -99.200 -91.000 HIS 49 0.900 -6.153 2.095 -11.976 -99.200 -91.000 PHE 50 1.000 -0.339 -2.485 -4.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otfB1 PRO 2 HA -0.00 -0.10 0.21 -0.51 4.44 4.04 1otfB1 PRO 2 HB2 -0.00 -0.01 -0.11 -0.04 2.28 2.12 1otfB1 PRO 2 HB3 -0.00 0.00 -0.01 -0.04 2.02 1.97 1otfB1 PRO 2 HG2 -0.00 -0.07 -0.07 -0.04 2.03 1.84 1otfB1 PRO 2 HG3 -0.00 0.01 -0.13 -0.04 2.03 1.87 1otfB1 PRO 2 HD2 -0.00 0.01 -0.22 -0.04 3.68 3.42 1otfB1 PRO 2 HD3 -0.00 -0.01 -0.05 -0.04 3.65 3.55 1otfB1 ILE 3 H -0.00 0.17 0.13 -0.55 8.25 8.00 1otfB1 ILE 3 HA -0.01 0.37 1.03 -0.75 4.18 4.82 1otfB1 ILE 3 HB -0.01 -0.06 0.03 -0.04 1.89 1.81 1otfB1 ILE 3 HG12 -0.01 0.04 -0.06 -0.04 1.49 1.42 1otfB1 ILE 3 HG13 -0.01 -0.02 -0.36 -0.04 1.21 0.78 1otfB1 ILE 3 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 1otfB1 ILE 3 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.76 1otfB1 ALA 4 H -0.02 0.57 0.34 -0.55 8.40 8.75 1otfB1 ALA 4 HA -0.01 0.19 0.98 -0.75 4.34 4.75 1otfB1 ALA 4 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.34 1otfB1 GLN 5 H -0.03 0.24 0.13 -0.55 8.47 8.25 1otfB1 GLN 5 HA -0.14 0.21 0.96 -0.75 4.36 4.63 1otfB1 GLN 5 HB2 -0.09 0.01 0.01 -0.04 2.15 2.03 1otfB1 GLN 5 HB3 -0.11 -0.00 0.12 -0.04 2.02 1.98 1otfB1 GLN 5 HG2 -0.83 -0.02 -0.29 -0.04 2.40 1.22 1otfB1 GLN 5 HG3 -0.28 0.01 -0.08 -0.04 2.39 2.00 1otfB1 GLN 5 HE21 0.01 0.00 -0.07 -0.04 6.97 6.87 1otfB1 GLN 5 HE22 -0.23 -0.01 -0.12 -0.04 7.69 7.29 1otfB1 LEU 6 H -0.18 0.86 0.33 -0.55 8.37 8.83 1otfB1 LEU 6 HA -0.09 0.17 0.95 -0.75 4.35 4.63 1otfB1 LEU 6 HB2 -0.08 -0.09 0.07 -0.04 1.64 1.50 1otfB1 LEU 6 HB3 -0.05 0.02 -0.08 -0.04 1.64 1.49 1otfB1 LEU 6 HG -0.07 0.05 -0.17 -0.04 1.64 1.41 1otfB1 LEU 6 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1otfB1 LEU 6 HD23 -0.03 0.03 -0.27 -0.04 0.89 0.58 1otfB1 TYR 7 H 0.07 0.22 0.11 -0.55 8.29 8.15 1otfB1 TYR 7 HA -0.03 0.37 0.68 -0.75 4.56 4.83 1otfB1 TYR 7 HB2 -0.08 -0.03 0.20 -0.04 3.06 3.12 1otfB1 TYR 7 HB3 -0.06 0.03 0.04 -0.04 2.98 2.95 1otfB1 TYR 7 HD2 -0.01 0.03 0.01 -0.04 7.15 7.14 1otfB1 TYR 7 HE2 0.00 0.01 -0.03 -0.04 6.85 6.80 1otfB1 ILE 8 H 0.00 0.40 0.20 -0.55 8.25 8.31 1otfB1 ILE 8 HA -0.04 0.19 0.91 -0.75 4.18 4.48 1otfB1 ILE 8 HB -0.02 0.03 0.05 -0.04 1.89 1.90 1otfB1 ILE 8 HG12 -0.03 0.00 -0.14 -0.04 1.49 1.29 1otfB1 ILE 8 HG13 -0.02 0.01 -0.31 -0.04 1.21 0.85 1otfB1 ILE 8 HG23 -0.03 -0.00 -0.32 -0.04 0.93 0.54 1otfB1 ILE 8 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.68 1otfB1 ILE 9 H -0.04 0.14 0.12 -0.55 8.25 7.92 1otfB1 ILE 9 HA 0.00 0.24 0.73 -0.75 4.18 4.40 1otfB1 ILE 9 HB -0.01 -0.01 0.14 -0.04 1.89 1.97 1otfB1 ILE 9 HG12 -0.08 -0.04 0.01 -0.04 1.49 1.34 1otfB1 ILE 9 HG13 0.02 0.00 0.04 -0.04 1.21 1.23 1otfB1 ILE 9 HG23 0.02 0.06 0.03 -0.04 0.93 0.99 1otfB1 ILE 9 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1otfB1 GLU 10 H -0.01 0.63 0.23 -0.55 8.60 8.90 1otfB1 GLU 10 HA -0.01 -0.04 0.51 -0.75 4.29 3.99 1otfB1 GLU 10 HB2 -0.02 0.13 -0.07 -0.04 2.09 2.09 1otfB1 GLU 10 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.89 1otfB1 GLU 10 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.23 1otfB1 GLU 10 HG3 -0.01 0.01 0.00 -0.04 2.34 2.29 1otfB1 GLY 11 H -0.01 0.08 0.18 -0.55 8.43 8.14 1otfB1 GLY 11 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.77 1otfB1 GLY 11 HA3 -0.00 0.24 0.85 -0.51 4.01 4.58 1otfB1 ARG 12 H -0.01 0.05 0.11 -0.55 8.46 8.06 1otfB1 ARG 12 HA -0.01 0.19 0.77 -0.75 4.34 4.53 1otfB1 ARG 12 HB2 -0.01 0.02 0.04 -0.04 1.90 1.90 1otfB1 ARG 12 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.76 1otfB1 ARG 12 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.57 1otfB1 ARG 12 HG3 -0.01 0.07 -0.06 -0.04 1.67 1.63 1otfB1 ARG 12 HD2 -0.01 0.09 -0.11 -0.04 3.22 3.15 1otfB1 ARG 12 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.07 1otfB1 THR 13 H -0.01 0.08 0.18 -0.55 8.28 7.98 1otfB1 THR 13 HA -0.01 0.24 0.67 -0.75 4.39 4.54 1otfB1 THR 13 HB -0.00 -0.00 0.18 -0.04 4.32 4.45 1otfB1 THR 13 HG23 -0.00 0.06 0.04 -0.04 1.22 1.27 1otfB1 ASP 14 H -0.01 0.23 0.18 -0.55 8.40 8.25 1otfB1 ASP 14 HA -0.01 0.13 0.32 -0.75 4.63 4.32 1otfB1 ASP 14 HB2 -0.01 0.01 0.12 -0.04 2.71 2.80 1otfB1 ASP 14 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 1otfB1 GLU 15 H -0.01 0.06 -0.18 -0.55 8.60 7.94 1otfB1 GLU 15 HA -0.01 0.15 0.42 -0.75 4.29 4.10 1otfB1 GLU 15 HB2 -0.00 0.07 0.06 -0.04 2.09 2.18 1otfB1 GLU 15 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.01 1otfB1 GLU 15 HG2 -0.00 0.00 -0.16 -0.04 2.34 2.13 1otfB1 GLU 15 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1otfB1 GLN 16 H -0.01 0.05 -0.21 -0.55 8.47 7.75 1otfB1 GLN 16 HA -0.01 0.14 0.44 -0.75 4.36 4.18 1otfB1 GLN 16 HB2 -0.01 0.03 0.12 -0.04 2.15 2.25 1otfB1 GLN 16 HB3 -0.01 0.07 0.03 -0.04 2.02 2.06 1otfB1 GLN 16 HG2 -0.01 0.08 0.04 -0.04 2.40 2.47 1otfB1 GLN 16 HG3 -0.01 -0.09 0.08 -0.04 2.39 2.33 1otfB1 GLN 16 HE21 -0.00 0.07 0.01 -0.04 6.97 7.01 1otfB1 GLN 16 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 1otfB1 LYS 17 H -0.01 0.37 -0.26 -0.55 8.42 7.96 1otfB1 LYS 17 HA -0.01 0.04 0.39 -0.75 4.32 3.98 1otfB1 LYS 17 HB2 -0.01 0.11 0.10 -0.04 1.87 2.03 1otfB1 LYS 17 HB3 -0.02 0.01 -0.00 -0.04 1.79 1.74 1otfB1 LYS 17 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 1otfB1 LYS 17 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.34 1otfB1 LYS 17 HD2 -0.01 -0.03 -0.21 -0.04 1.69 1.40 1otfB1 LYS 17 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.57 1otfB1 LYS 17 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.83 1otfB1 LYS 17 HE3 -0.01 -0.00 -0.15 -0.04 2.99 2.79 1otfB1 GLU 18 H -0.01 0.33 -0.23 -0.55 8.60 8.14 1otfB1 GLU 18 HA -0.01 0.05 0.45 -0.75 4.29 4.03 1otfB1 GLU 18 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 1otfB1 GLU 18 HB3 -0.01 0.07 0.23 -0.04 1.99 2.23 1otfB1 GLU 18 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.25 1otfB1 GLU 18 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.20 1otfB1 THR 19 H -0.01 0.35 -0.24 -0.55 8.28 7.84 1otfB1 THR 19 HA -0.01 0.04 0.42 -0.75 4.39 4.08 1otfB1 THR 19 HB -0.01 0.13 0.13 -0.04 4.32 4.53 1otfB1 THR 19 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1otfB1 LEU 20 H -0.01 0.46 -0.11 -0.55 8.37 8.16 1otfB1 LEU 20 HA -0.01 0.01 0.42 -0.75 4.35 4.01 1otfB1 LEU 20 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 1otfB1 LEU 20 HB3 -0.02 0.09 0.17 -0.04 1.64 1.84 1otfB1 LEU 20 HG -0.02 0.01 -0.22 -0.04 1.64 1.36 1otfB1 LEU 20 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1otfB1 LEU 20 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 1otfB1 ILE 21 H -0.01 0.53 -0.24 -0.55 8.25 7.97 1otfB1 ILE 21 HA -0.02 -0.01 0.31 -0.75 4.18 3.71 1otfB1 ILE 21 HB -0.01 0.13 0.17 -0.04 1.89 2.14 1otfB1 ILE 21 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.34 1otfB1 ILE 21 HG13 -0.02 0.02 0.01 -0.04 1.21 1.18 1otfB1 ILE 21 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1otfB1 ILE 21 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1otfB1 ARG 22 H -0.01 0.48 -0.13 -0.55 8.46 8.24 1otfB1 ARG 22 HA -0.01 0.03 0.39 -0.75 4.34 4.00 1otfB1 ARG 22 HB2 -0.01 0.08 0.17 -0.04 1.90 2.10 1otfB1 ARG 22 HB3 -0.01 0.06 0.20 -0.04 1.80 2.01 1otfB1 ARG 22 HG2 -0.01 -0.02 -0.11 -0.04 1.67 1.49 1otfB1 ARG 22 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.65 1otfB1 ARG 22 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1otfB1 ARG 22 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1otfB1 GLN 23 H -0.01 0.66 -0.04 -0.55 8.47 8.53 1otfB1 GLN 23 HA -0.01 0.04 0.49 -0.75 4.36 4.13 1otfB1 GLN 23 HB2 -0.01 0.08 0.10 -0.04 2.15 2.28 1otfB1 GLN 23 HB3 -0.01 -0.04 -0.07 -0.04 2.02 1.86 1otfB1 GLN 23 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.34 1otfB1 GLN 23 HG3 -0.01 0.09 0.05 -0.04 2.39 2.48 1otfB1 GLN 23 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1otfB1 GLN 23 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 1otfB1 VAL 24 H -0.01 0.64 -0.06 -0.55 8.24 8.25 1otfB1 VAL 24 HA -0.01 0.02 0.56 -0.75 4.13 3.95 1otfB1 VAL 24 HB -0.01 0.10 0.07 -0.04 2.12 2.23 1otfB1 VAL 24 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1otfB1 VAL 24 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 1otfB1 SER 25 H -0.01 0.56 -0.18 -0.55 8.46 8.28 1otfB1 SER 25 HA -0.01 0.02 0.43 -0.75 4.49 4.18 1otfB1 SER 25 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 1otfB1 SER 25 HB3 -0.01 0.00 0.02 -0.04 3.93 3.91 1otfB1 GLU 26 H -0.01 0.59 -0.04 -0.55 8.60 8.60 1otfB1 GLU 26 HA -0.00 -0.01 0.44 -0.75 4.29 3.96 1otfB1 GLU 26 HB2 -0.00 0.11 0.20 -0.04 2.09 2.36 1otfB1 GLU 26 HB3 -0.00 0.00 -0.23 -0.04 1.99 1.72 1otfB1 GLU 26 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 1otfB1 GLU 26 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.27 1otfB1 ALA 27 H -0.00 0.60 -0.11 -0.55 8.40 8.34 1otfB1 ALA 27 HA -0.00 -0.01 0.50 -0.75 4.34 4.08 1otfB1 ALA 27 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 1otfB1 MET 28 H -0.00 0.48 -0.30 -0.55 8.47 8.10 1otfB1 MET 28 HA -0.00 0.02 0.43 -0.75 4.52 4.21 1otfB1 MET 28 HB2 -0.00 0.13 0.10 -0.04 2.15 2.34 1otfB1 MET 28 HB3 -0.00 -0.04 -0.11 -0.04 2.03 1.84 1otfB1 MET 28 HG2 -0.00 -0.06 -0.05 -0.04 2.63 2.47 1otfB1 MET 28 HG3 -0.00 0.19 0.02 -0.04 2.56 2.72 1otfB1 MET 28 HE3 -0.00 -0.01 -0.25 -0.04 2.10 1.79 1otfB1 ALA 29 H -0.00 0.62 -0.00 -0.55 8.40 8.47 1otfB1 ALA 29 HA -0.00 0.06 0.45 -0.75 4.34 4.09 1otfB1 ALA 29 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 1otfB1 ASN 30 H -0.00 0.46 -0.24 -0.55 8.53 8.20 1otfB1 ASN 30 HA -0.00 -0.00 0.27 -0.75 4.76 4.27 1otfB1 ASN 30 HB2 -0.00 0.06 0.11 -0.04 2.88 3.01 1otfB1 ASN 30 HB3 -0.00 -0.05 0.02 -0.04 2.79 2.72 1otfB1 ASN 30 HD21 -0.00 -0.08 -0.04 -0.04 7.03 6.87 1otfB1 ASN 30 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 1otfB1 SER 31 H -0.00 0.48 -0.15 -0.55 8.46 8.24 1otfB1 SER 31 HA 0.00 0.07 0.59 -0.75 4.49 4.39 1otfB1 SER 31 HB2 0.00 0.01 0.06 -0.04 3.95 3.99 1otfB1 SER 31 HB3 0.00 -0.08 0.03 -0.04 3.93 3.84 1otfB1 LEU 32 H -0.00 0.39 -0.21 -0.55 8.37 8.00 1otfB1 LEU 32 HA 0.00 0.11 0.78 -0.75 4.35 4.49 1otfB1 LEU 32 HB2 -0.00 0.19 0.01 -0.04 1.64 1.79 1otfB1 LEU 32 HB3 0.00 -0.05 0.00 -0.04 1.64 1.55 1otfB1 LEU 32 HG 0.00 -0.03 -0.06 -0.04 1.64 1.51 1otfB1 LEU 32 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1otfB1 LEU 32 HD23 0.00 0.01 -0.02 -0.04 0.89 0.83 1otfB1 ASP 33 H -0.00 0.24 -0.25 -0.55 8.40 7.85 1otfB1 ASP 33 HA -0.00 0.01 0.33 -0.75 4.63 4.22 1otfB1 ASP 33 HB2 0.00 0.15 -0.21 -0.04 2.71 2.61 1otfB1 ASP 33 HB3 -0.00 -0.09 0.14 -0.04 2.70 2.71 1otfB1 ALA 34 H -0.00 0.45 0.13 -0.55 8.40 8.44 1otfB1 ALA 34 HA -0.00 0.18 0.88 -0.75 4.34 4.65 1otfB1 ALA 34 HB3 -0.00 0.01 -0.10 -0.04 1.41 1.28 1otfB1 PRO 35 HA -0.00 0.03 0.45 -0.51 4.44 4.40 1otfB1 PRO 35 HB2 -0.00 -0.07 0.04 -0.04 2.28 2.21 1otfB1 PRO 35 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1otfB1 PRO 35 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1otfB1 PRO 35 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 1otfB1 PRO 35 HD2 -0.00 0.11 0.19 -0.04 3.68 3.94 1otfB1 PRO 35 HD3 -0.00 0.27 0.22 -0.04 3.65 4.10 1otfB1 LEU 36 H -0.00 0.14 0.22 -0.55 8.37 8.18 1otfB1 LEU 36 HA -0.00 0.13 0.28 -0.75 4.35 4.00 1otfB1 LEU 36 HB2 -0.00 0.04 0.15 -0.04 1.64 1.78 1otfB1 LEU 36 HB3 -0.00 -0.05 0.12 -0.04 1.64 1.67 1otfB1 LEU 36 HG -0.00 0.04 -0.17 -0.04 1.64 1.46 1otfB1 LEU 36 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 1otfB1 LEU 36 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1otfB1 GLU 37 H -0.00 0.01 -0.26 -0.55 8.60 7.80 1otfB1 GLU 37 HA -0.00 0.11 0.43 -0.75 4.29 4.07 1otfB1 GLU 37 HB2 -0.00 0.05 0.03 -0.04 2.09 2.13 1otfB1 GLU 37 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.01 1otfB1 GLU 37 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.29 1otfB1 GLU 37 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.31 1otfB1 ARG 38 H -0.00 0.44 -0.33 -0.55 8.46 8.01 1otfB1 ARG 38 HA -0.00 0.10 0.62 -0.75 4.34 4.30 1otfB1 ARG 38 HB2 -0.00 0.12 0.07 -0.04 1.90 2.04 1otfB1 ARG 38 HB3 -0.00 0.00 0.08 -0.04 1.80 1.83 1otfB1 ARG 38 HG2 -0.00 0.03 -0.20 -0.04 1.67 1.45 1otfB1 ARG 38 HG3 -0.00 -0.09 -0.05 -0.04 1.67 1.48 1otfB1 ARG 38 HD2 -0.00 0.02 0.00 -0.04 3.22 3.19 1otfB1 ARG 38 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1otfB1 VAL 39 H -0.01 0.22 -0.20 -0.55 8.24 7.70 1otfB1 VAL 39 HA -0.01 0.27 0.47 -0.75 4.13 4.11 1otfB1 VAL 39 HB -0.01 0.05 0.11 -0.04 2.12 2.23 1otfB1 VAL 39 HG13 -0.01 -0.04 -0.15 -0.04 0.97 0.74 1otfB1 VAL 39 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 1otfB1 ARG 40 H -0.01 0.57 0.42 -0.55 8.46 8.89 1otfB1 ARG 40 HA -0.01 0.21 1.07 -0.75 4.34 4.86 1otfB1 ARG 40 HB2 -0.01 -0.08 0.09 -0.04 1.90 1.86 1otfB1 ARG 40 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 1otfB1 ARG 40 HG2 -0.01 0.15 -0.10 -0.04 1.67 1.67 1otfB1 ARG 40 HG3 -0.01 -0.08 -0.03 -0.04 1.67 1.51 1otfB1 ARG 40 HD2 -0.01 -0.08 0.04 -0.04 3.22 3.13 1otfB1 ARG 40 HD3 -0.01 0.27 -0.31 -0.04 3.22 3.13 1otfB1 VAL 41 H -0.02 0.22 0.18 -0.55 8.24 8.08 1otfB1 VAL 41 HA -0.03 0.23 0.99 -0.75 4.13 4.57 1otfB1 VAL 41 HB -0.02 -0.02 0.08 -0.04 2.12 2.11 1otfB1 VAL 41 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.68 1otfB1 VAL 41 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 1otfB1 LEU 42 H -0.06 0.68 0.35 -0.55 8.37 8.79 1otfB1 LEU 42 HA -0.05 0.18 0.91 -0.75 4.35 4.64 1otfB1 LEU 42 HB2 -0.10 -0.11 0.10 -0.04 1.64 1.49 1otfB1 LEU 42 HB3 -0.06 0.03 0.03 -0.04 1.64 1.59 1otfB1 LEU 42 HG -0.05 0.06 -0.13 -0.04 1.64 1.49 1otfB1 LEU 42 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1otfB1 LEU 42 HD23 -0.03 0.04 -0.20 -0.04 0.89 0.65 1otfB1 ILE 43 H -0.06 0.22 0.12 -0.55 8.25 7.98 1otfB1 ILE 43 HA -0.10 0.19 0.95 -0.75 4.18 4.47 1otfB1 ILE 43 HB -0.04 -0.02 0.11 -0.04 1.89 1.90 1otfB1 ILE 43 HG12 -0.05 0.04 -0.09 -0.04 1.49 1.35 1otfB1 ILE 43 HG13 -0.04 -0.05 -0.21 -0.04 1.21 0.87 1otfB1 ILE 43 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1otfB1 ILE 43 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.77 1otfB1 THR 44 H -0.17 0.91 0.21 -0.55 8.28 8.68 1otfB1 THR 44 HA -0.05 0.12 0.88 -0.75 4.39 4.59 1otfB1 THR 44 HB -0.33 -0.02 0.01 -0.04 4.32 3.94 1otfB1 THR 44 HG23 0.08 0.01 -0.12 -0.04 1.22 1.14 1otfB1 GLU 45 H -0.01 0.15 0.07 -0.55 8.60 8.27 1otfB1 GLU 45 HA 0.01 0.29 0.70 -0.75 4.29 4.53 1otfB1 GLU 45 HB2 -0.01 -0.03 -0.05 -0.04 2.09 1.96 1otfB1 GLU 45 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.03 1otfB1 GLU 45 HG2 -0.00 -0.02 -0.18 -0.04 2.34 2.09 1otfB1 GLU 45 HG3 -0.01 0.10 -0.24 -0.04 2.34 2.15 1otfB1 MET 46 H 0.02 0.60 0.38 -0.55 8.47 8.92 1otfB1 MET 46 HA 0.03 0.17 0.68 -0.75 4.52 4.64 1otfB1 MET 46 HB2 0.18 0.01 0.07 -0.04 2.15 2.37 1otfB1 MET 46 HB3 0.12 0.04 -0.26 -0.04 2.03 1.90 1otfB1 MET 46 HG2 0.05 0.00 -0.08 -0.04 2.63 2.56 1otfB1 MET 46 HG3 0.10 0.16 -0.35 -0.04 2.56 2.44 1otfB1 MET 46 HE3 0.17 0.01 -0.13 -0.04 2.10 2.10 1otfB1 PRO 47 HA -0.07 0.06 0.57 -0.51 4.44 4.49 1otfB1 PRO 47 HB2 -0.26 -0.10 0.06 -0.04 2.28 1.94 1otfB1 PRO 47 HB3 -0.15 0.08 0.15 -0.04 2.02 2.06 1otfB1 PRO 47 HG2 -1.10 0.07 0.06 -0.04 2.03 1.02 1otfB1 PRO 47 HG3 -0.26 0.09 0.08 -0.04 2.03 1.90 1otfB1 PRO 47 HD2 -0.28 0.15 0.21 -0.04 3.68 3.72 1otfB1 PRO 47 HD3 -0.10 0.20 0.18 -0.04 3.65 3.90 1otfB1 LYS 48 H -0.02 0.19 0.23 -0.55 8.42 8.26 1otfB1 LYS 48 HA 0.08 0.14 0.53 -0.75 4.32 4.31 1otfB1 LYS 48 HB2 0.02 0.10 0.19 -0.04 1.87 2.13 1otfB1 LYS 48 HB3 0.01 -0.00 0.15 -0.04 1.79 1.92 1otfB1 LYS 48 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.38 1otfB1 LYS 48 HG3 0.08 -0.08 0.12 -0.04 1.46 1.54 1otfB1 LYS 48 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1otfB1 LYS 48 HD3 0.03 0.05 -0.00 -0.04 1.68 1.71 1otfB1 LYS 48 HE2 0.04 0.07 -0.29 -0.04 2.99 2.76 1otfB1 LYS 48 HE3 0.07 -0.13 -0.29 -0.04 2.99 2.60 1otfB1 ASN 49 H -0.01 0.10 -0.19 -0.55 8.53 7.89 1otfB1 ASN 49 HA 0.06 0.06 0.63 -0.75 4.76 4.75 1otfB1 ASN 49 HB2 0.06 0.08 0.13 -0.04 2.88 3.11 1otfB1 ASN 49 HB3 0.03 -0.02 0.06 -0.04 2.79 2.82 1otfB1 ASN 49 HD21 0.09 0.02 -0.06 -0.04 7.03 7.04 1otfB1 ASN 49 HD22 0.09 0.04 -0.03 -0.04 7.74 7.80 1otfB1 HIS 50 H 0.15 0.39 -0.64 -0.55 8.41 7.76 1otfB1 HIS 50 HA 0.04 0.15 0.67 -0.75 4.63 4.74 1otfB1 HIS 50 HB2 0.07 0.22 0.00 -0.04 3.26 3.51 1otfB1 HIS 50 HB3 0.07 -0.00 0.09 -0.04 3.20 3.32 1otfB1 HIS 50 HD2 0.03 0.03 -0.42 -0.04 6.97 6.55 1otfB1 HIS 50 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 1otfB1 PHE 51 H 0.20 0.24 -0.22 -0.55 8.34 8.01 1otfB1 PHE 51 HA 0.03 0.18 0.80 -0.75 4.62 4.88 1otfB1 PHE 51 HB2 0.04 0.04 -0.04 -0.04 3.15 3.15 1otfB1 PHE 51 HB3 0.03 -0.03 0.16 -0.04 3.06 3.17 1otfB1 PHE 51 HD2 0.00 -0.02 0.03 -0.04 7.28 7.24 1otfB1 PHE 51 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.29 1otfB1 PHE 51 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 1otfB1 GLY 52 H -0.38 0.24 0.07 -0.55 8.43 7.80 1otfB1 GLY 52 HA2 -0.28 0.33 0.80 -0.51 4.01 4.35 1otfB1 GLY 52 HA3 -0.22 -0.02 0.05 -0.51 4.01 3.31 1otfB1 ILE 53 H -0.25 0.89 0.20 -0.55 8.25 8.53 1otfB1 ILE 53 HA -0.28 0.18 0.99 -0.75 4.18 4.32 1otfB1 ILE 53 HB -0.11 0.06 0.07 -0.04 1.89 1.87 1otfB1 ILE 53 HG12 -0.02 -0.00 -0.07 -0.04 1.49 1.36 1otfB1 ILE 53 HG13 -0.62 -0.05 -0.40 -0.04 1.21 0.10 1otfB1 ILE 53 HG23 -0.04 0.00 -0.02 -0.04 0.93 0.83 1otfB1 ILE 53 HD13 -0.09 0.04 -0.09 -0.04 0.88 0.70 1otfB1 GLY 54 H -0.08 0.17 0.10 -0.55 8.43 8.08 1otfB1 GLY 54 HA2 -0.05 0.03 0.30 -0.51 4.01 3.79 1otfB1 GLY 54 HA3 -0.04 0.08 0.37 -0.51 4.01 3.90 1otfB1 GLY 55 H -0.09 0.00 -0.52 -0.55 8.43 7.27 1otfB1 GLY 55 HA2 -0.06 -0.04 0.18 -0.51 4.01 3.59 1otfB1 GLY 55 HA3 -0.04 0.14 0.54 -0.51 4.01 4.14 1otfB1 GLU 56 H -0.09 0.36 -0.14 -0.55 8.60 8.19 1otfB1 GLU 56 HA -0.04 0.20 0.93 -0.75 4.29 4.62 1otfB1 GLU 56 HB2 -0.05 0.04 0.03 -0.04 2.09 2.06 1otfB1 GLU 56 HB3 -0.04 0.12 -0.01 -0.04 1.99 2.02 1otfB1 GLU 56 HG2 -0.03 -0.00 -0.35 -0.04 2.34 1.92 1otfB1 GLU 56 HG3 -0.03 -0.01 -0.07 -0.04 2.34 2.18 1otfB1 PRO 57 HA -0.06 0.29 0.51 -0.51 4.44 4.67 1otfB1 PRO 57 HB2 0.01 -0.17 0.01 -0.04 2.28 2.10 1otfB1 PRO 57 HB3 0.01 0.17 0.13 -0.04 2.02 2.29 1otfB1 PRO 57 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.00 1otfB1 PRO 57 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1otfB1 PRO 57 HD2 -0.02 0.18 0.23 -0.04 3.68 4.03 1otfB1 PRO 57 HD3 -0.03 0.18 0.15 -0.04 3.65 3.91 1otfB1 ALA 58 H 0.00 0.66 0.42 -0.55 8.40 8.94 1otfB1 ALA 58 HA 0.00 0.07 0.42 -0.75 4.34 4.08 1otfB1 ALA 58 HB3 0.21 -0.01 0.18 -0.04 1.41 1.76 1otfB1 SER 59 H 0.04 0.14 -0.17 -0.55 8.46 7.94 1otfB1 SER 59 HA 0.03 0.04 0.22 -0.75 4.49 4.02 1otfB1 SER 59 HB2 0.02 0.04 0.04 -0.04 3.95 4.00 1otfB1 SER 59 HB3 0.03 -0.14 -0.06 -0.04 3.93 3.72 1otfB1 LYS 60 H 0.00 0.23 -1.11 -0.55 8.42 6.99 1otfB1 LYS 60 HA -0.01 0.18 0.07 -0.75 4.32 3.81 1otfB1 LYS 60 HB2 0.01 0.07 -0.60 -0.04 1.87 1.30 1otfB1 LYS 60 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 1otfB1 LYS 60 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.34 1otfB1 LYS 60 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.36 1otfB1 LYS 60 HD2 -0.01 -0.08 -0.01 -0.04 1.69 1.55 1otfB1 LYS 60 HD3 -0.01 0.14 0.00 -0.04 1.68 1.77 1otfB1 LYS 60 HE2 -0.00 -0.11 0.01 -0.04 2.99 2.85 1otfB1 LYS 60 HE3 0.00 0.27 0.15 -0.04 2.99 3.37