============================================================================= 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 9.889 2.124 -9.986 -99.200 -91.000 HIS 49 0.900 19.945 3.733 -2.678 -99.200 -91.000 PHE 50 1.000 11.680 -2.675 -2.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otfA1 PRO 2 HA -0.00 -0.14 0.22 -0.51 4.44 4.01 1otfA1 PRO 2 HB2 -0.00 -0.01 -0.07 -0.04 2.28 2.16 1otfA1 PRO 2 HB3 0.00 0.00 0.00 -0.04 2.02 1.98 1otfA1 PRO 2 HG2 -0.00 -0.06 -0.10 -0.04 2.03 1.83 1otfA1 PRO 2 HG3 -0.00 0.03 -0.12 -0.04 2.03 1.90 1otfA1 PRO 2 HD2 -0.00 0.01 -0.19 -0.04 3.68 3.45 1otfA1 PRO 2 HD3 -0.00 -0.00 -0.05 -0.04 3.65 3.55 1otfA1 ILE 3 H -0.00 0.16 0.14 -0.55 8.25 8.00 1otfA1 ILE 3 HA -0.01 0.43 0.98 -0.75 4.18 4.83 1otfA1 ILE 3 HB -0.01 -0.06 0.04 -0.04 1.89 1.82 1otfA1 ILE 3 HG12 -0.01 0.08 -0.06 -0.04 1.49 1.45 1otfA1 ILE 3 HG13 -0.00 -0.09 -0.46 -0.04 1.21 0.61 1otfA1 ILE 3 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1otfA1 ILE 3 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.76 1otfA1 ALA 4 H -0.02 0.50 0.35 -0.55 8.40 8.69 1otfA1 ALA 4 HA -0.01 0.12 0.83 -0.75 4.34 4.52 1otfA1 ALA 4 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 1otfA1 GLN 5 H -0.04 0.25 0.12 -0.55 8.47 8.25 1otfA1 GLN 5 HA -0.15 0.22 1.01 -0.75 4.36 4.68 1otfA1 GLN 5 HB2 -0.12 -0.00 -0.02 -0.04 2.15 1.97 1otfA1 GLN 5 HB3 -0.14 -0.01 0.11 -0.04 2.02 1.94 1otfA1 GLN 5 HG2 -1.04 -0.02 -0.29 -0.04 2.40 1.00 1otfA1 GLN 5 HG3 -0.35 0.04 -0.07 -0.04 2.39 1.97 1otfA1 GLN 5 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.85 1otfA1 GLN 5 HE22 -0.23 -0.01 -0.11 -0.04 7.69 7.30 1otfA1 LEU 6 H -0.17 0.80 0.32 -0.55 8.37 8.77 1otfA1 LEU 6 HA -0.06 0.16 0.90 -0.75 4.35 4.60 1otfA1 LEU 6 HB2 -0.07 -0.08 0.04 -0.04 1.64 1.50 1otfA1 LEU 6 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.51 1otfA1 LEU 6 HG -0.06 0.04 -0.21 -0.04 1.64 1.37 1otfA1 LEU 6 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 1otfA1 LEU 6 HD23 -0.02 0.03 -0.23 -0.04 0.89 0.63 1otfA1 TYR 7 H 0.18 0.22 0.10 -0.55 8.29 8.23 1otfA1 TYR 7 HA -0.01 0.37 0.99 -0.75 4.56 5.16 1otfA1 TYR 7 HB2 -0.01 -0.03 0.19 -0.04 3.06 3.17 1otfA1 TYR 7 HB3 0.01 0.04 0.05 -0.04 2.98 3.05 1otfA1 TYR 7 HD2 0.02 0.02 -0.00 -0.04 7.15 7.15 1otfA1 TYR 7 HE2 0.02 0.01 -0.03 -0.04 6.85 6.82 1otfA1 ILE 8 H 0.02 0.52 0.24 -0.55 8.25 8.49 1otfA1 ILE 8 HA -0.06 0.19 0.88 -0.75 4.18 4.43 1otfA1 ILE 8 HB -0.03 0.02 0.06 -0.04 1.89 1.90 1otfA1 ILE 8 HG12 -0.02 0.02 -0.16 -0.04 1.49 1.29 1otfA1 ILE 8 HG13 -0.02 -0.04 -0.24 -0.04 1.21 0.87 1otfA1 ILE 8 HG23 -0.02 -0.01 -0.26 -0.04 0.93 0.60 1otfA1 ILE 8 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 1otfA1 ILE 9 H -0.07 0.13 0.14 -0.55 8.25 7.89 1otfA1 ILE 9 HA -0.02 0.25 0.80 -0.75 4.18 4.46 1otfA1 ILE 9 HB -0.06 -0.03 0.13 -0.04 1.89 1.89 1otfA1 ILE 9 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.40 1otfA1 ILE 9 HG13 -0.02 0.08 -0.15 -0.04 1.21 1.08 1otfA1 ILE 9 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.84 1otfA1 ILE 9 HD13 -0.31 -0.04 -0.09 -0.04 0.88 0.40 1otfA1 GLU 10 H -0.02 0.53 0.22 -0.55 8.60 8.78 1otfA1 GLU 10 HA -0.02 0.00 0.24 -0.75 4.29 3.76 1otfA1 GLU 10 HB2 -0.02 -0.04 -0.15 -0.04 2.09 1.84 1otfA1 GLU 10 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 1otfA1 GLU 10 HG2 -0.03 0.03 -0.16 -0.04 2.34 2.13 1otfA1 GLU 10 HG3 -0.04 0.08 -0.42 -0.04 2.34 1.91 1otfA1 GLY 11 H -0.02 0.11 0.14 -0.55 8.43 8.12 1otfA1 GLY 11 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.83 1otfA1 GLY 11 HA3 -0.01 0.27 0.92 -0.51 4.01 4.67 1otfA1 ARG 12 H -0.02 0.09 -0.03 -0.55 8.46 7.95 1otfA1 ARG 12 HA -0.01 0.10 0.63 -0.75 4.34 4.30 1otfA1 ARG 12 HB2 -0.02 0.02 0.06 -0.04 1.90 1.92 1otfA1 ARG 12 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.72 1otfA1 ARG 12 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 1otfA1 ARG 12 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.60 1otfA1 ARG 12 HD2 -0.02 0.02 -0.13 -0.04 3.22 3.05 1otfA1 ARG 12 HD3 -0.02 0.09 -0.13 -0.04 3.22 3.12 1otfA1 THR 13 H -0.01 0.10 0.16 -0.55 8.28 7.98 1otfA1 THR 13 HA -0.01 0.20 0.47 -0.75 4.39 4.29 1otfA1 THR 13 HB -0.01 -0.06 0.17 -0.04 4.32 4.37 1otfA1 THR 13 HG23 -0.01 0.06 0.09 -0.04 1.22 1.32 1otfA1 ASP 14 H -0.01 0.21 0.18 -0.55 8.40 8.23 1otfA1 ASP 14 HA -0.01 0.13 0.41 -0.75 4.63 4.41 1otfA1 ASP 14 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 1otfA1 ASP 14 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 1otfA1 GLU 15 H -0.01 0.09 -0.06 -0.55 8.60 8.08 1otfA1 GLU 15 HA -0.01 0.13 0.60 -0.75 4.29 4.26 1otfA1 GLU 15 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 1otfA1 GLU 15 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.94 1otfA1 GLU 15 HG2 -0.01 0.01 0.06 -0.04 2.34 2.37 1otfA1 GLU 15 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1otfA1 GLN 16 H -0.01 0.02 -0.28 -0.55 8.47 7.65 1otfA1 GLN 16 HA -0.01 0.08 0.43 -0.75 4.36 4.10 1otfA1 GLN 16 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 1otfA1 GLN 16 HB3 -0.01 0.05 -0.05 -0.04 2.02 1.97 1otfA1 GLN 16 HG2 -0.01 0.07 0.03 -0.04 2.40 2.45 1otfA1 GLN 16 HG3 -0.01 -0.08 0.06 -0.04 2.39 2.31 1otfA1 GLN 16 HE21 -0.01 0.06 0.02 -0.04 6.97 7.00 1otfA1 GLN 16 HE22 -0.01 0.02 0.01 -0.04 7.69 7.68 1otfA1 LYS 17 H -0.01 0.51 -0.18 -0.55 8.42 8.19 1otfA1 LYS 17 HA -0.02 0.03 0.46 -0.75 4.32 4.04 1otfA1 LYS 17 HB2 -0.01 0.06 0.10 -0.04 1.87 1.98 1otfA1 LYS 17 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 1otfA1 LYS 17 HG2 -0.02 -0.03 -0.06 -0.04 1.46 1.31 1otfA1 LYS 17 HG3 -0.01 0.14 -0.11 -0.04 1.46 1.43 1otfA1 LYS 17 HD2 -0.01 -0.02 -0.12 -0.04 1.69 1.49 1otfA1 LYS 17 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1otfA1 LYS 17 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1otfA1 LYS 17 HE3 -0.01 0.08 -0.06 -0.04 2.99 2.95 1otfA1 GLU 18 H -0.01 0.46 -0.08 -0.55 8.60 8.42 1otfA1 GLU 18 HA -0.01 0.02 0.46 -0.75 4.29 4.00 1otfA1 GLU 18 HB2 -0.01 0.09 0.19 -0.04 2.09 2.32 1otfA1 GLU 18 HB3 -0.01 0.09 0.19 -0.04 1.99 2.22 1otfA1 GLU 18 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.22 1otfA1 GLU 18 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1otfA1 THR 19 H -0.01 0.55 -0.19 -0.55 8.28 8.09 1otfA1 THR 19 HA -0.01 0.01 0.37 -0.75 4.39 4.01 1otfA1 THR 19 HB -0.01 0.11 0.17 -0.04 4.32 4.55 1otfA1 THR 19 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.07 1otfA1 LEU 20 H -0.01 0.64 -0.05 -0.55 8.37 8.40 1otfA1 LEU 20 HA -0.01 -0.03 0.40 -0.75 4.35 3.96 1otfA1 LEU 20 HB2 -0.01 0.00 0.10 -0.04 1.64 1.69 1otfA1 LEU 20 HB3 -0.02 0.15 0.22 -0.04 1.64 1.96 1otfA1 LEU 20 HG -0.02 0.01 -0.24 -0.04 1.64 1.35 1otfA1 LEU 20 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1otfA1 LEU 20 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1otfA1 ILE 21 H -0.01 0.59 -0.18 -0.55 8.25 8.10 1otfA1 ILE 21 HA -0.02 -0.03 0.27 -0.75 4.18 3.65 1otfA1 ILE 21 HB -0.01 0.11 0.16 -0.04 1.89 2.11 1otfA1 ILE 21 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.35 1otfA1 ILE 21 HG13 -0.02 -0.01 -0.03 -0.04 1.21 1.11 1otfA1 ILE 21 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.75 1otfA1 ILE 21 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.74 1otfA1 ARG 22 H -0.01 0.52 -0.15 -0.55 8.46 8.27 1otfA1 ARG 22 HA -0.01 0.02 0.48 -0.75 4.34 4.09 1otfA1 ARG 22 HB2 -0.01 0.02 0.14 -0.04 1.90 2.01 1otfA1 ARG 22 HB3 -0.01 0.15 0.24 -0.04 1.80 2.14 1otfA1 ARG 22 HG2 -0.01 -0.02 -0.18 -0.04 1.67 1.42 1otfA1 ARG 22 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 1otfA1 ARG 22 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1otfA1 ARG 22 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1otfA1 GLN 23 H -0.01 0.72 0.03 -0.55 8.47 8.67 1otfA1 GLN 23 HA -0.01 0.01 0.50 -0.75 4.36 4.12 1otfA1 GLN 23 HB2 -0.01 0.06 0.09 -0.04 2.15 2.25 1otfA1 GLN 23 HB3 -0.00 -0.03 0.00 -0.04 2.02 1.94 1otfA1 GLN 23 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.34 1otfA1 GLN 23 HG3 -0.01 0.08 0.04 -0.04 2.39 2.47 1otfA1 GLN 23 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1otfA1 GLN 23 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 1otfA1 VAL 24 H -0.01 0.66 -0.16 -0.55 8.24 8.17 1otfA1 VAL 24 HA -0.01 0.02 0.45 -0.75 4.13 3.84 1otfA1 VAL 24 HB -0.01 0.13 0.06 -0.04 2.12 2.26 1otfA1 VAL 24 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 1otfA1 VAL 24 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.88 1otfA1 SER 25 H -0.01 0.55 -0.20 -0.55 8.46 8.25 1otfA1 SER 25 HA -0.01 0.01 0.30 -0.75 4.49 4.04 1otfA1 SER 25 HB2 -0.01 0.08 0.17 -0.04 3.95 4.15 1otfA1 SER 25 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 1otfA1 GLU 26 H -0.01 0.57 -0.12 -0.55 8.60 8.50 1otfA1 GLU 26 HA -0.00 -0.00 0.51 -0.75 4.29 4.04 1otfA1 GLU 26 HB2 -0.00 0.13 0.17 -0.04 2.09 2.34 1otfA1 GLU 26 HB3 -0.00 -0.05 -0.06 -0.04 1.99 1.83 1otfA1 GLU 26 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.30 1otfA1 GLU 26 HG3 -0.00 0.13 0.10 -0.04 2.34 2.52 1otfA1 ALA 27 H -0.00 0.52 -0.17 -0.55 8.40 8.19 1otfA1 ALA 27 HA -0.00 -0.02 0.48 -0.75 4.34 4.04 1otfA1 ALA 27 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1otfA1 MET 28 H -0.00 0.50 -0.23 -0.55 8.47 8.19 1otfA1 MET 28 HA 0.00 0.02 0.47 -0.75 4.52 4.26 1otfA1 MET 28 HB2 -0.00 0.10 0.04 -0.04 2.15 2.24 1otfA1 MET 28 HB3 -0.00 -0.04 -0.11 -0.04 2.03 1.84 1otfA1 MET 28 HG2 -0.00 -0.06 -0.06 -0.04 2.63 2.46 1otfA1 MET 28 HG3 -0.00 0.30 0.01 -0.04 2.56 2.83 1otfA1 MET 28 HE3 -0.00 0.01 -0.22 -0.04 2.10 1.85 1otfA1 ALA 29 H -0.00 0.58 -0.03 -0.55 8.40 8.40 1otfA1 ALA 29 HA -0.00 0.00 0.51 -0.75 4.34 4.10 1otfA1 ALA 29 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 1otfA1 ASN 30 H -0.00 0.62 -0.07 -0.55 8.53 8.53 1otfA1 ASN 30 HA -0.00 0.00 0.43 -0.75 4.76 4.43 1otfA1 ASN 30 HB2 -0.00 0.05 0.19 -0.04 2.88 3.08 1otfA1 ASN 30 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.75 1otfA1 ASN 30 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.88 1otfA1 ASN 30 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.63 1otfA1 SER 31 H 0.00 0.45 -0.02 -0.55 8.46 8.35 1otfA1 SER 31 HA 0.00 -0.01 0.33 -0.75 4.49 4.05 1otfA1 SER 31 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 1otfA1 SER 31 HB3 0.00 -0.07 0.01 -0.04 3.93 3.84 1otfA1 LEU 32 H 0.00 0.42 -0.34 -0.55 8.37 7.90 1otfA1 LEU 32 HA 0.00 0.12 0.81 -0.75 4.35 4.52 1otfA1 LEU 32 HB2 0.00 0.25 0.03 -0.04 1.64 1.87 1otfA1 LEU 32 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54 1otfA1 LEU 32 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 1otfA1 LEU 32 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.82 1otfA1 LEU 32 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1otfA1 ASP 33 H 0.00 0.33 -0.30 -0.55 8.40 7.88 1otfA1 ASP 33 HA -0.00 0.08 0.37 -0.75 4.63 4.33 1otfA1 ASP 33 HB2 0.00 -0.02 -0.34 -0.04 2.71 2.32 1otfA1 ASP 33 HB3 0.00 -0.02 0.25 -0.04 2.70 2.89 1otfA1 ALA 34 H -0.00 0.35 0.08 -0.55 8.40 8.28 1otfA1 ALA 34 HA -0.00 0.18 0.85 -0.75 4.34 4.61 1otfA1 ALA 34 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.30 1otfA1 PRO 35 HA -0.00 0.04 0.51 -0.51 4.44 4.48 1otfA1 PRO 35 HB2 -0.00 -0.09 0.05 -0.04 2.28 2.20 1otfA1 PRO 35 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 1otfA1 PRO 35 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1otfA1 PRO 35 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1otfA1 PRO 35 HD2 -0.00 0.11 0.19 -0.04 3.68 3.94 1otfA1 PRO 35 HD3 -0.00 0.25 0.21 -0.04 3.65 4.07 1otfA1 LEU 36 H -0.00 0.15 0.22 -0.55 8.37 8.19 1otfA1 LEU 36 HA -0.00 0.11 0.34 -0.75 4.35 4.04 1otfA1 LEU 36 HB2 -0.00 0.04 0.15 -0.04 1.64 1.79 1otfA1 LEU 36 HB3 -0.00 -0.05 0.12 -0.04 1.64 1.67 1otfA1 LEU 36 HG -0.00 0.03 -0.20 -0.04 1.64 1.42 1otfA1 LEU 36 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.84 1otfA1 LEU 36 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1otfA1 GLU 37 H -0.00 0.01 -0.35 -0.55 8.60 7.71 1otfA1 GLU 37 HA -0.00 0.09 0.30 -0.75 4.29 3.93 1otfA1 GLU 37 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 1otfA1 GLU 37 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 1otfA1 GLU 37 HG2 -0.00 -0.09 -0.05 -0.04 2.34 2.16 1otfA1 GLU 37 HG3 -0.00 0.07 -0.21 -0.04 2.34 2.16 1otfA1 ARG 38 H -0.00 0.51 -0.32 -0.55 8.46 8.10 1otfA1 ARG 38 HA -0.00 0.15 0.85 -0.75 4.34 4.58 1otfA1 ARG 38 HB2 -0.00 0.08 0.01 -0.04 1.90 1.95 1otfA1 ARG 38 HB3 -0.00 -0.02 0.10 -0.04 1.80 1.84 1otfA1 ARG 38 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.60 1otfA1 ARG 38 HG3 -0.00 -0.14 -0.13 -0.04 1.67 1.36 1otfA1 ARG 38 HD2 -0.00 0.04 0.08 -0.04 3.22 3.29 1otfA1 ARG 38 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 1otfA1 VAL 39 H -0.00 0.26 -0.19 -0.55 8.24 7.75 1otfA1 VAL 39 HA -0.01 0.25 0.45 -0.75 4.13 4.07 1otfA1 VAL 39 HB -0.01 0.05 0.09 -0.04 2.12 2.22 1otfA1 VAL 39 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 1otfA1 VAL 39 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1otfA1 ARG 40 H -0.01 0.61 0.42 -0.55 8.46 8.93 1otfA1 ARG 40 HA -0.01 0.16 0.93 -0.75 4.34 4.67 1otfA1 ARG 40 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.92 1otfA1 ARG 40 HB3 -0.01 -0.06 -0.06 -0.04 1.80 1.62 1otfA1 ARG 40 HG2 -0.01 0.20 -0.18 -0.04 1.67 1.64 1otfA1 ARG 40 HG3 -0.01 -0.07 -0.05 -0.04 1.67 1.50 1otfA1 ARG 40 HD2 -0.01 -0.09 -0.02 -0.04 3.22 3.06 1otfA1 ARG 40 HD3 -0.01 0.06 0.01 -0.04 3.22 3.24 1otfA1 VAL 41 H -0.02 0.26 0.14 -0.55 8.24 8.08 1otfA1 VAL 41 HA -0.03 0.21 1.00 -0.75 4.13 4.56 1otfA1 VAL 41 HB -0.02 -0.01 0.10 -0.04 2.12 2.15 1otfA1 VAL 41 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.66 1otfA1 VAL 41 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 1otfA1 LEU 42 H -0.06 0.70 0.37 -0.55 8.37 8.84 1otfA1 LEU 42 HA -0.05 0.18 0.92 -0.75 4.35 4.65 1otfA1 LEU 42 HB2 -0.10 -0.08 -0.01 -0.04 1.64 1.40 1otfA1 LEU 42 HB3 -0.06 0.04 0.04 -0.04 1.64 1.62 1otfA1 LEU 42 HG -0.06 0.05 -0.00 -0.04 1.64 1.59 1otfA1 LEU 42 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 1otfA1 LEU 42 HD23 -0.03 -0.03 -0.27 -0.04 0.89 0.52 1otfA1 ILE 43 H -0.05 0.20 0.11 -0.55 8.25 7.96 1otfA1 ILE 43 HA -0.09 0.17 0.90 -0.75 4.18 4.41 1otfA1 ILE 43 HB -0.04 -0.02 0.10 -0.04 1.89 1.90 1otfA1 ILE 43 HG12 -0.04 0.03 -0.12 -0.04 1.49 1.31 1otfA1 ILE 43 HG13 -0.04 -0.03 -0.22 -0.04 1.21 0.88 1otfA1 ILE 43 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.57 1otfA1 ILE 43 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.76 1otfA1 THR 44 H -0.14 0.92 0.29 -0.55 8.28 8.80 1otfA1 THR 44 HA -0.03 0.09 0.79 -0.75 4.39 4.49 1otfA1 THR 44 HB -0.15 -0.00 0.10 -0.04 4.32 4.23 1otfA1 THR 44 HG23 0.09 0.01 -0.06 -0.04 1.22 1.21 1otfA1 GLU 45 H -0.00 0.16 0.10 -0.55 8.60 8.31 1otfA1 GLU 45 HA 0.01 0.34 0.85 -0.75 4.29 4.73 1otfA1 GLU 45 HB2 -0.01 -0.02 -0.04 -0.04 2.09 1.97 1otfA1 GLU 45 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 1otfA1 GLU 45 HG2 -0.02 -0.03 -0.16 -0.04 2.34 2.09 1otfA1 GLU 45 HG3 -0.01 0.08 -0.28 -0.04 2.34 2.08 1otfA1 MET 46 H 0.01 0.50 0.37 -0.55 8.47 8.80 1otfA1 MET 46 HA -0.03 0.16 0.68 -0.75 4.52 4.58 1otfA1 MET 46 HB2 0.10 0.00 0.07 -0.04 2.15 2.28 1otfA1 MET 46 HB3 0.12 0.05 -0.19 -0.04 2.03 1.97 1otfA1 MET 46 HG2 0.05 0.13 -0.05 -0.04 2.63 2.72 1otfA1 MET 46 HG3 0.08 0.00 -0.32 -0.04 2.56 2.28 1otfA1 MET 46 HE3 0.15 0.01 -0.18 -0.04 2.10 2.04 1otfA1 PRO 47 HA -0.07 0.06 0.56 -0.51 4.44 4.48 1otfA1 PRO 47 HB2 -0.15 -0.12 -0.06 -0.04 2.28 1.91 1otfA1 PRO 47 HB3 -0.12 0.08 0.12 -0.04 2.02 2.06 1otfA1 PRO 47 HG2 -0.99 0.08 0.03 -0.04 2.03 1.11 1otfA1 PRO 47 HG3 -0.31 0.10 0.07 -0.04 2.03 1.85 1otfA1 PRO 47 HD2 -0.61 0.15 0.21 -0.04 3.68 3.39 1otfA1 PRO 47 HD3 -0.24 0.20 0.17 -0.04 3.65 3.74 1otfA1 LYS 48 H -0.01 0.19 0.20 -0.55 8.42 8.25 1otfA1 LYS 48 HA 0.05 0.14 0.22 -0.75 4.32 3.98 1otfA1 LYS 48 HB2 0.01 0.03 0.18 -0.04 1.87 2.05 1otfA1 LYS 48 HB3 0.03 -0.00 0.09 -0.04 1.79 1.88 1otfA1 LYS 48 HG2 0.06 -0.02 0.03 -0.04 1.46 1.49 1otfA1 LYS 48 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 1otfA1 LYS 48 HD2 0.02 0.03 0.00 -0.04 1.69 1.69 1otfA1 LYS 48 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.61 1otfA1 LYS 48 HE2 0.06 -0.02 -0.35 -0.04 2.99 2.63 1otfA1 LYS 48 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1otfA1 ASN 49 H 0.04 0.05 -0.36 -0.55 8.53 7.71 1otfA1 ASN 49 HA 0.09 0.06 0.44 -0.75 4.76 4.60 1otfA1 ASN 49 HB2 0.07 0.06 0.12 -0.04 2.88 3.09 1otfA1 ASN 49 HB3 0.05 -0.05 0.04 -0.04 2.79 2.80 1otfA1 ASN 49 HD21 0.11 0.02 -0.04 -0.04 7.03 7.08 1otfA1 ASN 49 HD22 0.07 0.02 0.03 -0.04 7.74 7.82 1otfA1 HIS 50 H 0.17 0.62 -0.39 -0.55 8.41 8.26 1otfA1 HIS 50 HA 0.04 0.16 0.75 -0.75 4.63 4.82 1otfA1 HIS 50 HB2 0.07 0.12 0.03 -0.04 3.26 3.44 1otfA1 HIS 50 HB3 0.07 0.00 0.11 -0.04 3.20 3.33 1otfA1 HIS 50 HD2 0.04 0.03 0.04 -0.04 6.97 7.03 1otfA1 HIS 50 HE1 0.02 0.00 -0.03 -0.04 7.75 7.69 1otfA1 PHE 51 H 0.23 0.26 -0.12 -0.55 8.34 8.16 1otfA1 PHE 51 HA 0.03 0.19 0.92 -0.75 4.62 5.00 1otfA1 PHE 51 HB2 0.03 -0.00 -0.04 -0.04 3.15 3.10 1otfA1 PHE 51 HB3 0.02 0.01 0.16 -0.04 3.06 3.22 1otfA1 PHE 51 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.17 1otfA1 PHE 51 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.27 1otfA1 PHE 51 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1otfA1 GLY 52 H -0.55 0.22 0.04 -0.55 8.43 7.60 1otfA1 GLY 52 HA2 -0.18 0.21 0.55 -0.51 4.01 4.08 1otfA1 GLY 52 HA3 -0.23 0.01 0.12 -0.51 4.01 3.40 1otfA1 ILE 53 H -0.15 0.73 0.15 -0.55 8.25 8.44 1otfA1 ILE 53 HA -0.19 0.13 0.82 -0.75 4.18 4.19 1otfA1 ILE 53 HB -0.02 0.07 0.14 -0.04 1.89 2.04 1otfA1 ILE 53 HG12 0.15 0.02 -0.08 -0.04 1.49 1.53 1otfA1 ILE 53 HG13 -0.17 -0.10 -0.47 -0.04 1.21 0.44 1otfA1 ILE 53 HG23 0.01 0.00 -0.01 -0.04 0.93 0.90 1otfA1 ILE 53 HD13 0.16 0.01 -0.01 -0.04 0.88 1.01 1otfA1 GLY 54 H -0.08 0.18 0.04 -0.55 8.43 8.02 1otfA1 GLY 54 HA2 -0.04 0.04 0.30 -0.51 4.01 3.79 1otfA1 GLY 54 HA3 -0.03 0.09 0.32 -0.51 4.01 3.88 1otfA1 GLY 55 H -0.08 0.04 -0.33 -0.55 8.43 7.51 1otfA1 GLY 55 HA2 -0.05 -0.03 0.21 -0.51 4.01 3.63 1otfA1 GLY 55 HA3 -0.04 0.15 0.62 -0.51 4.01 4.24 1otfA1 GLU 56 H -0.05 0.32 -0.27 -0.55 8.60 8.05 1otfA1 GLU 56 HA -0.02 0.24 0.98 -0.75 4.29 4.73 1otfA1 GLU 56 HB2 -0.02 0.13 0.02 -0.04 2.09 2.18 1otfA1 GLU 56 HB3 -0.01 0.11 -0.24 -0.04 1.99 1.81 1otfA1 GLU 56 HG2 -0.02 -0.01 -0.30 -0.04 2.34 1.97 1otfA1 GLU 56 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.19 1otfA1 PRO 57 HA -0.00 0.16 0.42 -0.51 4.44 4.51 1otfA1 PRO 57 HB2 0.03 -0.14 0.05 -0.04 2.28 2.17 1otfA1 PRO 57 HB3 0.03 0.10 0.12 -0.04 2.02 2.23 1otfA1 PRO 57 HG2 0.01 0.09 0.09 -0.04 2.03 2.18 1otfA1 PRO 57 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 1otfA1 PRO 57 HD2 -0.00 0.18 0.21 -0.04 3.68 4.03 1otfA1 PRO 57 HD3 -0.02 0.19 0.22 -0.04 3.65 4.00 1otfA1 ALA 58 H 0.07 0.84 0.44 -0.55 8.40 9.20 1otfA1 ALA 58 HA 0.08 0.06 0.39 -0.75 4.34 4.12 1otfA1 ALA 58 HB3 0.24 0.03 0.11 -0.04 1.41 1.75 1otfA1 SER 59 H 0.06 0.07 -0.36 -0.55 8.46 7.69 1otfA1 SER 59 HA 0.04 0.07 0.41 -0.75 4.49 4.25 1otfA1 SER 59 HB2 0.03 0.02 0.02 -0.04 3.95 3.98 1otfA1 SER 59 HB3 0.04 -0.14 -0.09 -0.04 3.93 3.71 1otfA1 LYS 60 H 0.03 0.29 -0.55 -0.55 8.42 7.64 1otfA1 LYS 60 HA 0.01 0.24 0.09 -0.75 4.32 3.91 1otfA1 LYS 60 HB2 0.01 0.08 0.13 -0.04 1.87 2.06 1otfA1 LYS 60 HB3 0.01 -0.05 0.02 -0.04 1.79 1.72 1otfA1 LYS 60 HG2 0.03 0.12 -0.62 -0.04 1.46 0.95 1otfA1 LYS 60 HG3 0.02 -0.06 -0.14 -0.04 1.46 1.24 1otfA1 LYS 60 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1otfA1 LYS 60 HD3 0.03 0.04 -0.05 -0.04 1.68 1.65 1otfA1 LYS 60 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 1otfA1 LYS 60 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90