============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 10 0.840 16.825 7.763 50.034 -99.200 -91.000 PHE 14 1.000 20.737 10.147 49.530 -99.200 -91.000 TYR 26 0.840 15.051 -6.134 39.431 -99.200 -91.000 HIS 35 0.900 7.887 8.854 35.422 -99.200 -91.000 PHE 41 1.000 5.614 6.171 54.676 -99.200 -91.000 TYR 51 0.840 11.504 0.529 57.823 -99.200 -91.000 TRP 63 1.040 6.526 -0.150 46.660 -99.200 -91.000 TRP6 63 1.020 8.582 0.486 45.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1mA1 MET 1 HA 0.01 -0.11 0.20 -0.75 4.52 3.87 1d1mA1 MET 1 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 1d1mA1 MET 1 HB3 0.01 -0.03 0.01 -0.04 2.03 1.99 1d1mA1 MET 1 HG2 0.01 -0.02 -0.13 -0.04 2.63 2.44 1d1mA1 MET 1 HG3 0.01 0.18 -0.10 -0.04 2.56 2.61 1d1mA1 MET 1 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 1d1mA1 GLU 2 H 0.02 0.03 0.09 -0.55 8.60 8.20 1d1mA1 GLU 2 HA 0.03 0.12 0.64 -0.75 4.29 4.32 1d1mA1 GLU 2 HB2 0.02 -0.03 0.10 -0.04 2.09 2.13 1d1mA1 GLU 2 HB3 0.03 0.01 -0.01 -0.04 1.99 1.97 1d1mA1 GLU 2 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 1d1mA1 GLU 2 HG3 0.06 -0.01 -0.01 -0.04 2.34 2.34 1d1mA1 GLN 3 H 0.02 0.27 0.27 -0.55 8.47 8.49 1d1mA1 GLN 3 HA 0.02 0.18 0.97 -0.75 4.36 4.77 1d1mA1 GLN 3 HB2 0.03 -0.02 0.11 -0.04 2.15 2.23 1d1mA1 GLN 3 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 1d1mA1 GLN 3 HG2 0.02 0.13 -0.54 -0.04 2.40 1.97 1d1mA1 GLN 3 HG3 0.03 -0.02 -0.06 -0.04 2.39 2.29 1d1mA1 GLN 3 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.83 1d1mA1 GLN 3 HE22 0.02 0.09 -0.12 -0.04 7.69 7.63 1d1mA1 ARG 4 H 0.02 0.23 0.16 -0.55 8.46 8.32 1d1mA1 ARG 4 HA 0.06 0.33 1.23 -0.75 4.34 5.21 1d1mA1 ARG 4 HB2 -0.02 -0.04 -0.09 -0.04 1.90 1.71 1d1mA1 ARG 4 HB3 0.11 0.01 -0.10 -0.04 1.80 1.79 1d1mA1 ARG 4 HG2 0.09 0.03 -0.18 -0.04 1.67 1.58 1d1mA1 ARG 4 HG3 0.01 -0.07 -0.28 -0.04 1.67 1.29 1d1mA1 ARG 4 HD2 -0.33 -0.01 -0.12 -0.04 3.22 2.72 1d1mA1 ARG 4 HD3 -0.12 0.00 -0.12 -0.04 3.22 2.95 1d1mA1 ILE 5 H 0.11 0.77 0.34 -0.55 8.25 8.92 1d1mA1 ILE 5 HA 0.07 0.08 0.81 -0.75 4.18 4.39 1d1mA1 ILE 5 HB 0.11 0.08 -0.26 -0.04 1.89 1.78 1d1mA1 ILE 5 HG12 0.21 0.01 -0.16 -0.04 1.49 1.51 1d1mA1 ILE 5 HG13 0.09 -0.14 0.10 -0.04 1.21 1.23 1d1mA1 ILE 5 HG23 0.17 0.01 -0.07 -0.04 0.93 1.00 1d1mA1 ILE 5 HD13 0.10 0.01 -0.10 -0.04 0.88 0.85 1d1mA1 THR 6 H 0.06 0.13 0.17 -0.55 8.28 8.09 1d1mA1 THR 6 HA 0.11 0.19 0.69 -0.75 4.39 4.63 1d1mA1 THR 6 HB 0.02 0.08 0.21 -0.04 4.32 4.58 1d1mA1 THR 6 HG23 0.03 0.04 0.09 -0.04 1.22 1.33 1d1mA1 LEU 7 H -0.01 0.71 0.31 -0.55 8.37 8.84 1d1mA1 LEU 7 HA 0.01 0.08 0.34 -0.75 4.35 4.03 1d1mA1 LEU 7 HB2 -0.16 0.03 -0.07 -0.04 1.64 1.40 1d1mA1 LEU 7 HB3 -0.14 0.07 0.12 -0.04 1.64 1.65 1d1mA1 LEU 7 HG -0.05 -0.02 -0.22 -0.04 1.64 1.31 1d1mA1 LEU 7 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1d1mA1 LEU 7 HD23 -0.38 0.01 -0.09 -0.04 0.89 0.39 1d1mA1 LYS 8 H -0.01 0.16 -0.11 -0.55 8.42 7.91 1d1mA1 LYS 8 HA 0.00 0.08 0.28 -0.75 4.32 3.93 1d1mA1 LYS 8 HB2 -0.03 0.07 0.09 -0.04 1.87 1.96 1d1mA1 LYS 8 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1d1mA1 LYS 8 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.21 1d1mA1 LYS 8 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.41 1d1mA1 LYS 8 HD2 -0.06 0.04 -0.01 -0.04 1.69 1.62 1d1mA1 LYS 8 HD3 -0.04 0.03 0.00 -0.04 1.68 1.63 1d1mA1 LYS 8 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1d1mA1 LYS 8 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.93 1d1mA1 ASP 9 H 0.04 0.07 -0.28 -0.55 8.40 7.68 1d1mA1 ASP 9 HA 0.01 0.13 0.61 -0.75 4.63 4.62 1d1mA1 ASP 9 HB2 0.05 -0.02 0.09 -0.04 2.71 2.80 1d1mA1 ASP 9 HB3 0.03 0.06 -0.00 -0.04 2.70 2.74 1d1mA1 TYR 10 H 0.20 0.50 -0.25 -0.55 8.29 8.18 1d1mA1 TYR 10 HA 0.12 0.06 0.33 -0.75 4.56 4.32 1d1mA1 TYR 10 HB2 0.09 0.07 -0.01 -0.04 3.06 3.17 1d1mA1 TYR 10 HB3 0.08 0.03 0.09 -0.04 2.98 3.15 1d1mA1 TYR 10 HD2 0.16 -0.01 -0.18 -0.04 7.15 7.07 1d1mA1 TYR 10 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.66 1d1mA1 ALA 11 H 0.21 0.65 -0.08 -0.55 8.40 8.63 1d1mA1 ALA 11 HA 0.19 0.05 0.13 -0.75 4.34 3.96 1d1mA1 ALA 11 HB3 0.09 0.00 -0.03 -0.04 1.41 1.43 1d1mA1 MET 12 H 0.03 0.41 -0.50 -0.55 8.47 7.86 1d1mA1 MET 12 HA -0.02 -0.03 0.34 -0.75 4.52 4.06 1d1mA1 MET 12 HB2 -0.02 0.09 0.22 -0.04 2.15 2.39 1d1mA1 MET 12 HB3 -0.06 0.01 -0.18 -0.04 2.03 1.75 1d1mA1 MET 12 HG2 -0.04 -0.02 0.02 -0.04 2.63 2.55 1d1mA1 MET 12 HG3 -0.02 -0.06 0.07 -0.04 2.56 2.51 1d1mA1 MET 12 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 1d1mA1 ARG 13 H -0.17 0.48 -0.16 -0.55 8.46 8.06 1d1mA1 ARG 13 HA -0.24 0.12 0.83 -0.75 4.34 4.30 1d1mA1 ARG 13 HB2 -0.37 -0.05 0.08 -0.04 1.90 1.52 1d1mA1 ARG 13 HB3 -0.69 0.07 0.10 -0.04 1.80 1.24 1d1mA1 ARG 13 HG2 -1.34 -0.04 -0.10 -0.04 1.67 0.16 1d1mA1 ARG 13 HG3 -1.34 0.02 -0.60 -0.04 1.67 -0.29 1d1mA1 ARG 13 HD2 -0.32 0.01 0.10 -0.04 3.22 2.97 1d1mA1 ARG 13 HD3 -0.31 -0.02 0.02 -0.04 3.22 2.86 1d1mA1 PHE 14 H -0.16 0.45 -0.04 -0.55 8.34 8.04 1d1mA1 PHE 14 HA -0.09 0.20 0.86 -0.75 4.62 4.83 1d1mA1 PHE 14 HB2 -0.23 0.04 -0.03 -0.04 3.15 2.89 1d1mA1 PHE 14 HB3 -0.07 -0.15 0.06 -0.04 3.06 2.86 1d1mA1 PHE 14 HD2 -0.89 0.02 -0.01 -0.04 7.28 6.36 1d1mA1 PHE 14 HE2 -0.30 -0.01 -0.05 -0.04 7.38 6.97 1d1mA1 PHE 14 HZ -0.11 0.00 -0.06 -0.04 7.32 7.11 1d1mA1 GLY 15 H 0.03 0.58 -0.06 -0.55 8.43 8.43 1d1mA1 GLY 15 HA2 0.05 0.11 0.40 -0.51 4.01 4.05 1d1mA1 GLY 15 HA3 0.07 0.05 0.65 -0.51 4.01 4.27 1d1mA1 GLN 16 H 0.07 0.19 0.14 -0.55 8.47 8.33 1d1mA1 GLN 16 HA 0.13 0.15 0.54 -0.75 4.36 4.43 1d1mA1 GLN 16 HB2 0.08 0.02 0.08 -0.04 2.15 2.29 1d1mA1 GLN 16 HB3 0.10 -0.02 0.10 -0.04 2.02 2.17 1d1mA1 GLN 16 HG2 0.09 0.02 -0.06 -0.04 2.40 2.41 1d1mA1 GLN 16 HG3 0.07 0.02 0.01 -0.04 2.39 2.45 1d1mA1 GLN 16 HE21 0.11 0.02 -0.00 -0.04 6.97 7.05 1d1mA1 GLN 16 HE22 0.06 0.04 -0.04 -0.04 7.69 7.71 1d1mA1 THR 17 H 0.08 0.14 -0.17 -0.55 8.28 7.78 1d1mA1 THR 17 HA 0.08 0.09 0.49 -0.75 4.39 4.29 1d1mA1 THR 17 HB 0.06 0.02 0.13 -0.04 4.32 4.49 1d1mA1 THR 17 HG23 0.05 0.03 -0.14 -0.04 1.22 1.11 1d1mA1 LYS 18 H 0.09 0.19 -0.06 -0.55 8.42 8.09 1d1mA1 LYS 18 HA 0.06 0.08 0.42 -0.75 4.32 4.13 1d1mA1 LYS 18 HB2 0.12 0.21 0.16 -0.04 1.87 2.32 1d1mA1 LYS 18 HB3 0.12 0.04 -0.05 -0.04 1.79 1.85 1d1mA1 LYS 18 HG2 0.06 0.07 0.05 -0.04 1.46 1.60 1d1mA1 LYS 18 HG3 0.02 -0.02 0.05 -0.04 1.46 1.46 1d1mA1 LYS 18 HD2 0.05 -0.11 0.03 -0.04 1.69 1.62 1d1mA1 LYS 18 HD3 0.07 0.07 0.06 -0.04 1.68 1.84 1d1mA1 LYS 18 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 1d1mA1 LYS 18 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1d1mA1 THR 19 H 0.18 0.44 -0.33 -0.55 8.28 8.02 1d1mA1 THR 19 HA 0.29 0.04 0.20 -0.75 4.39 4.16 1d1mA1 THR 19 HB 0.18 -0.00 -0.04 -0.04 4.32 4.41 1d1mA1 THR 19 HG23 0.17 -0.01 -0.16 -0.04 1.22 1.17 1d1mA1 ALA 20 H 0.11 0.36 -0.55 -0.55 8.40 7.78 1d1mA1 ALA 20 HA 0.10 -0.06 0.30 -0.75 4.34 3.92 1d1mA1 ALA 20 HB3 0.11 0.07 0.05 -0.04 1.41 1.59 1d1mA1 LYS 21 H 0.07 0.40 -0.24 -0.55 8.42 8.09 1d1mA1 LYS 21 HA 0.03 0.02 0.41 -0.75 4.32 4.03 1d1mA1 LYS 21 HB2 0.05 0.05 0.28 -0.04 1.87 2.21 1d1mA1 LYS 21 HB3 0.02 0.01 -0.03 -0.04 1.79 1.76 1d1mA1 LYS 21 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 1d1mA1 LYS 21 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 1d1mA1 LYS 21 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.63 1d1mA1 LYS 21 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 1d1mA1 LYS 21 HE2 0.05 0.10 -0.18 -0.04 2.99 2.92 1d1mA1 LYS 21 HE3 0.04 -0.07 -0.09 -0.04 2.99 2.83 1d1mA1 ASP 22 H 0.05 0.57 -0.02 -0.55 8.40 8.45 1d1mA1 ASP 22 HA -0.00 0.04 0.50 -0.75 4.63 4.42 1d1mA1 ASP 22 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 1d1mA1 ASP 22 HB3 -0.04 -0.03 0.00 -0.04 2.70 2.60 1d1mA1 LEU 23 H 0.02 0.44 -0.20 -0.55 8.37 8.08 1d1mA1 LEU 23 HA -0.02 0.18 0.60 -0.75 4.35 4.36 1d1mA1 LEU 23 HB2 0.05 -0.05 -0.11 -0.04 1.64 1.48 1d1mA1 LEU 23 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 1d1mA1 LEU 23 HG -0.04 0.05 -0.06 -0.04 1.64 1.54 1d1mA1 LEU 23 HD13 0.16 -0.04 -0.14 -0.04 0.93 0.87 1d1mA1 LEU 23 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.58 1d1mA1 GLY 24 H -0.00 0.30 -0.32 -0.55 8.43 7.86 1d1mA1 GLY 24 HA2 -0.03 0.01 0.33 -0.51 4.01 3.81 1d1mA1 GLY 24 HA3 -0.06 0.01 0.27 -0.51 4.01 3.72 1d1mA1 VAL 25 H -0.03 0.28 0.07 -0.55 8.24 8.00 1d1mA1 VAL 25 HA -0.32 0.12 0.68 -0.75 4.13 3.86 1d1mA1 VAL 25 HB -0.26 -0.16 0.13 -0.04 2.12 1.79 1d1mA1 VAL 25 HG13 -0.35 0.06 -0.27 -0.04 0.97 0.37 1d1mA1 VAL 25 HG23 0.03 0.01 -0.21 -0.04 0.95 0.75 1d1mA1 TYR 26 H -0.09 0.09 0.16 -0.55 8.29 7.90 1d1mA1 TYR 26 HA 0.02 0.24 0.69 -0.75 4.56 4.76 1d1mA1 TYR 26 HB2 0.02 -0.11 0.14 -0.04 3.06 3.07 1d1mA1 TYR 26 HB3 0.02 -0.08 0.09 -0.04 2.98 2.97 1d1mA1 TYR 26 HD2 -0.00 0.02 -0.05 -0.04 7.15 7.07 1d1mA1 TYR 26 HE2 -0.01 0.05 -0.03 -0.04 6.85 6.82 1d1mA1 GLN 27 H 0.14 0.23 0.17 -0.55 8.47 8.47 1d1mA1 GLN 27 HA 0.13 0.16 0.33 -0.75 4.36 4.23 1d1mA1 GLN 27 HB2 0.07 0.01 0.06 -0.04 2.15 2.24 1d1mA1 GLN 27 HB3 0.08 -0.01 -0.03 -0.04 2.02 2.02 1d1mA1 GLN 27 HG2 0.08 -0.09 -0.34 -0.04 2.40 2.01 1d1mA1 GLN 27 HG3 0.10 0.10 0.04 -0.04 2.39 2.59 1d1mA1 GLN 27 HE21 0.04 0.04 0.03 -0.04 6.97 7.05 1d1mA1 GLN 27 HE22 0.07 0.01 0.09 -0.04 7.69 7.82 1d1mA1 SER 28 H 0.11 0.11 -0.21 -0.55 8.46 7.92 1d1mA1 SER 28 HA 0.07 0.10 0.41 -0.75 4.49 4.32 1d1mA1 SER 28 HB2 0.06 0.08 0.03 -0.04 3.95 4.08 1d1mA1 SER 28 HB3 0.03 0.05 0.08 -0.04 3.93 4.05 1d1mA1 ALA 29 H 0.19 0.12 -0.23 -0.55 8.40 7.93 1d1mA1 ALA 29 HA 0.18 0.06 0.35 -0.75 4.34 4.17 1d1mA1 ALA 29 HB3 0.15 0.06 0.11 -0.04 1.41 1.69 1d1mA1 ILE 30 H 0.20 0.29 -0.27 -0.55 8.25 7.92 1d1mA1 ILE 30 HA 0.21 0.06 0.38 -0.75 4.18 4.07 1d1mA1 ILE 30 HB 0.17 0.06 0.12 -0.04 1.89 2.20 1d1mA1 ILE 30 HG12 0.18 -0.01 -0.11 -0.04 1.49 1.50 1d1mA1 ILE 30 HG13 0.40 -0.01 -0.14 -0.04 1.21 1.41 1d1mA1 ILE 30 HG23 0.11 -0.01 -0.25 -0.04 0.93 0.74 1d1mA1 ILE 30 HD13 0.18 0.06 -0.22 -0.04 0.88 0.86 1d1mA1 ASN 31 H 0.13 0.56 -0.08 -0.55 8.53 8.59 1d1mA1 ASN 31 HA 0.15 0.04 0.53 -0.75 4.76 4.73 1d1mA1 ASN 31 HB2 0.11 -0.01 0.10 -0.04 2.88 3.04 1d1mA1 ASN 31 HB3 0.09 0.04 0.14 -0.04 2.79 3.02 1d1mA1 ASN 31 HD21 -0.19 0.01 -0.03 -0.04 7.03 6.78 1d1mA1 ASN 31 HD22 -0.03 0.01 -0.09 -0.04 7.74 7.60 1d1mA1 LYS 32 H 0.13 0.54 -0.20 -0.55 8.42 8.34 1d1mA1 LYS 32 HA 0.10 0.03 0.37 -0.75 4.32 4.07 1d1mA1 LYS 32 HB2 0.12 0.24 0.21 -0.04 1.87 2.40 1d1mA1 LYS 32 HB3 0.13 0.03 0.03 -0.04 1.79 1.94 1d1mA1 LYS 32 HG2 0.06 -0.01 0.04 -0.04 1.46 1.51 1d1mA1 LYS 32 HG3 0.07 -0.02 -0.02 -0.04 1.46 1.45 1d1mA1 LYS 32 HD2 0.08 0.00 -0.06 -0.04 1.69 1.67 1d1mA1 LYS 32 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 1d1mA1 LYS 32 HE2 0.11 -0.02 -0.03 -0.04 2.99 3.02 1d1mA1 LYS 32 HE3 0.15 -0.00 0.01 -0.04 2.99 3.11 1d1mA1 ALA 33 H 0.11 0.55 -0.07 -0.55 8.40 8.44 1d1mA1 ALA 33 HA -0.02 -0.01 0.43 -0.75 4.34 4.00 1d1mA1 ALA 33 HB3 -0.15 0.00 0.09 -0.04 1.41 1.31 1d1mA1 ILE 34 H 0.02 0.52 -0.28 -0.55 8.25 7.96 1d1mA1 ILE 34 HA -0.09 0.01 0.50 -0.75 4.18 3.85 1d1mA1 ILE 34 HB -0.01 0.10 0.18 -0.04 1.89 2.12 1d1mA1 ILE 34 HG12 -0.06 -0.12 -0.05 -0.04 1.49 1.22 1d1mA1 ILE 34 HG13 -0.02 0.25 0.07 -0.04 1.21 1.47 1d1mA1 ILE 34 HG23 -0.16 -0.02 -0.08 -0.04 0.93 0.63 1d1mA1 ILE 34 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1d1mA1 HIS 35 H 0.17 0.66 -0.04 -0.55 8.41 8.65 1d1mA1 HIS 35 HA -0.00 0.04 0.49 -0.75 4.63 4.41 1d1mA1 HIS 35 HB2 0.02 0.07 0.19 -0.04 3.26 3.50 1d1mA1 HIS 35 HB3 0.01 -0.04 0.04 -0.04 3.20 3.16 1d1mA1 HIS 35 HD2 0.01 0.00 0.04 -0.04 6.97 6.97 1d1mA1 HIS 35 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.67 1d1mA1 ALA 36 H 0.06 0.47 -0.19 -0.55 8.40 8.19 1d1mA1 ALA 36 HA 0.04 0.05 0.31 -0.75 4.34 3.99 1d1mA1 ALA 36 HB3 0.03 -0.04 0.07 -0.04 1.41 1.43 1d1mA1 GLY 37 H -0.03 0.31 -0.70 -0.55 8.43 7.46 1d1mA1 GLY 37 HA2 -0.05 0.00 0.30 -0.51 4.01 3.76 1d1mA1 GLY 37 HA3 -0.02 0.06 0.58 -0.51 4.01 4.12 1d1mA1 ARG 38 H -0.08 0.30 -0.03 -0.55 8.46 8.10 1d1mA1 ARG 38 HA -0.06 0.10 0.37 -0.75 4.34 4.00 1d1mA1 ARG 38 HB2 -0.24 -0.05 0.09 -0.04 1.90 1.66 1d1mA1 ARG 38 HB3 -0.14 -0.03 0.06 -0.04 1.80 1.65 1d1mA1 ARG 38 HG2 -0.02 0.04 -0.05 -0.04 1.67 1.60 1d1mA1 ARG 38 HG3 -0.04 0.01 -0.06 -0.04 1.67 1.54 1d1mA1 ARG 38 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 1d1mA1 ARG 38 HD3 -0.03 -0.06 0.01 -0.04 3.22 3.10 1d1mA1 LYS 39 H -0.05 0.17 0.17 -0.55 8.42 8.16 1d1mA1 LYS 39 HA -0.03 0.15 0.82 -0.75 4.32 4.51 1d1mA1 LYS 39 HB2 0.00 0.14 0.35 -0.04 1.87 2.33 1d1mA1 LYS 39 HB3 0.04 -0.10 0.32 -0.04 1.79 2.00 1d1mA1 LYS 39 HG2 0.00 -0.04 0.10 -0.04 1.46 1.47 1d1mA1 LYS 39 HG3 -0.01 0.03 0.09 -0.04 1.46 1.53 1d1mA1 LYS 39 HD2 -0.02 -0.02 0.13 -0.04 1.69 1.74 1d1mA1 LYS 39 HD3 -0.00 -0.04 0.09 -0.04 1.68 1.69 1d1mA1 LYS 39 HE2 -0.01 -0.08 0.04 -0.04 2.99 2.90 1d1mA1 LYS 39 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1d1mA1 ILE 40 H -0.13 0.38 -0.15 -0.55 8.25 7.80 1d1mA1 ILE 40 HA -0.16 0.41 0.94 -0.75 4.18 4.61 1d1mA1 ILE 40 HB -0.39 -0.09 0.05 -0.04 1.89 1.42 1d1mA1 ILE 40 HG12 -0.73 0.06 -0.24 -0.04 1.49 0.54 1d1mA1 ILE 40 HG13 -0.39 -0.15 -0.47 -0.04 1.21 0.15 1d1mA1 ILE 40 HG23 -0.44 0.00 -0.16 -0.04 0.93 0.29 1d1mA1 ILE 40 HD13 -1.26 0.01 -0.10 -0.04 0.88 -0.52 1d1mA1 PHE 41 H -0.55 0.76 0.44 -0.55 8.34 8.43 1d1mA1 PHE 41 HA -0.07 -0.00 0.86 -0.75 4.62 4.66 1d1mA1 PHE 41 HB2 -0.04 0.02 -0.09 -0.04 3.15 2.99 1d1mA1 PHE 41 HB3 -0.05 -0.02 -0.19 -0.04 3.06 2.75 1d1mA1 PHE 41 HD2 -0.06 0.06 -0.25 -0.04 7.28 7.00 1d1mA1 PHE 41 HE2 -0.03 -0.01 -0.23 -0.04 7.38 7.08 1d1mA1 PHE 41 HZ 0.01 0.01 -0.17 -0.04 7.32 7.13 1d1mA1 LEU 42 H 0.02 0.70 0.33 -0.55 8.37 8.87 1d1mA1 LEU 42 HA -0.27 0.40 1.23 -0.75 4.35 4.95 1d1mA1 LEU 42 HB2 -0.14 -0.04 0.02 -0.04 1.64 1.43 1d1mA1 LEU 42 HB3 -0.25 0.07 -0.06 -0.04 1.64 1.36 1d1mA1 LEU 42 HG -0.23 0.06 -0.23 -0.04 1.64 1.20 1d1mA1 LEU 42 HD13 -0.12 -0.01 -0.38 -0.04 0.93 0.38 1d1mA1 LEU 42 HD23 -0.61 -0.01 -0.13 -0.04 0.89 0.10 1d1mA1 THR 43 H -0.44 0.58 0.41 -0.55 8.28 8.28 1d1mA1 THR 43 HA -0.05 0.28 1.21 -0.75 4.39 5.08 1d1mA1 THR 43 HB -0.09 0.02 0.05 -0.04 4.32 4.26 1d1mA1 THR 43 HG23 -0.02 -0.00 -0.19 -0.04 1.22 0.97 1d1mA1 ILE 44 H -0.03 0.69 0.37 -0.55 8.25 8.73 1d1mA1 ILE 44 HA -0.03 0.19 1.03 -0.75 4.18 4.62 1d1mA1 ILE 44 HB 0.04 -0.00 0.06 -0.04 1.89 1.95 1d1mA1 ILE 44 HG12 0.10 0.04 -0.11 -0.04 1.49 1.48 1d1mA1 ILE 44 HG13 -0.02 -0.03 -0.46 -0.04 1.21 0.66 1d1mA1 ILE 44 HG23 0.06 0.00 -0.21 -0.04 0.93 0.73 1d1mA1 ILE 44 HD13 0.19 -0.01 -0.18 -0.04 0.88 0.84 1d1mA1 ASN 45 H 0.03 0.61 0.29 -0.55 8.53 8.92 1d1mA1 ASN 45 HA 0.05 0.18 0.85 -0.75 4.76 5.08 1d1mA1 ASN 45 HB2 0.08 0.15 0.15 -0.04 2.88 3.22 1d1mA1 ASN 45 HB3 0.06 -0.16 0.11 -0.04 2.79 2.75 1d1mA1 ASN 45 HD21 0.10 0.01 -0.06 -0.04 7.03 7.04 1d1mA1 ASN 45 HD22 0.06 -0.03 0.10 -0.04 7.74 7.84 1d1mA1 ALA 46 H 0.04 0.18 0.18 -0.55 8.40 8.26 1d1mA1 ALA 46 HA 0.03 0.17 0.43 -0.75 4.34 4.22 1d1mA1 ALA 46 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1d1mA1 ASP 47 H 0.03 0.03 -0.16 -0.55 8.40 7.75 1d1mA1 ASP 47 HA 0.02 0.12 0.45 -0.75 4.63 4.46 1d1mA1 ASP 47 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 1d1mA1 ASP 47 HB3 0.02 0.03 0.09 -0.04 2.70 2.79 1d1mA1 GLY 48 H 0.03 0.35 -0.65 -0.55 8.43 7.61 1d1mA1 GLY 48 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 1d1mA1 GLY 48 HA3 0.01 0.15 0.58 -0.51 4.01 4.24 1d1mA1 SER 49 H 0.03 -0.13 -0.21 -0.55 8.46 7.61 1d1mA1 SER 49 HA 0.02 0.17 0.57 -0.75 4.49 4.51 1d1mA1 SER 49 HB2 0.06 -0.12 0.05 -0.04 3.95 3.90 1d1mA1 SER 49 HB3 0.05 0.08 0.04 -0.04 3.93 4.06 1d1mA1 VAL 50 H 0.03 0.27 0.22 -0.55 8.24 8.22 1d1mA1 VAL 50 HA -0.01 0.22 1.05 -0.75 4.13 4.63 1d1mA1 VAL 50 HB -0.06 0.05 0.06 -0.04 2.12 2.13 1d1mA1 VAL 50 HG13 -0.28 -0.02 -0.21 -0.04 0.97 0.42 1d1mA1 VAL 50 HG23 -0.04 0.01 -0.18 -0.04 0.95 0.69 1d1mA1 TYR 51 H -0.31 0.49 0.33 -0.55 8.29 8.25 1d1mA1 TYR 51 HA -0.06 0.26 0.64 -0.75 4.56 4.64 1d1mA1 TYR 51 HB2 -0.05 0.04 0.22 -0.04 3.06 3.23 1d1mA1 TYR 51 HB3 -0.04 0.11 0.02 -0.04 2.98 3.02 1d1mA1 TYR 51 HD2 -0.03 0.03 -0.24 -0.04 7.15 6.86 1d1mA1 TYR 51 HE2 0.00 -0.02 -0.12 -0.04 6.85 6.67 1d1mA1 ALA 52 H 0.10 0.29 0.28 -0.55 8.40 8.52 1d1mA1 ALA 52 HA -0.25 0.32 1.49 -0.75 4.34 5.14 1d1mA1 ALA 52 HB3 0.11 0.02 0.03 -0.04 1.41 1.52 1d1mA1 GLU 53 H -0.66 0.74 0.49 -0.55 8.60 8.62 1d1mA1 GLU 53 HA -0.04 0.09 0.91 -0.75 4.29 4.50 1d1mA1 GLU 53 HB2 -1.04 -0.07 -0.12 -0.04 2.09 0.82 1d1mA1 GLU 53 HB3 -0.06 0.04 -0.09 -0.04 1.99 1.84 1d1mA1 GLU 53 HG2 0.04 0.02 -0.20 -0.04 2.34 2.17 1d1mA1 GLU 53 HG3 -0.10 -0.05 -0.58 -0.04 2.34 1.57 1d1mA1 GLU 54 H 0.02 1.33 0.41 -0.55 8.60 9.82 1d1mA1 GLU 54 HA 0.00 0.31 1.14 -0.75 4.29 4.98 1d1mA1 GLU 54 HB2 -0.03 -0.07 -0.33 -0.04 2.09 1.61 1d1mA1 GLU 54 HB3 0.10 0.05 -0.13 -0.04 1.99 1.97 1d1mA1 GLU 54 HG2 0.04 0.00 -0.68 -0.04 2.34 1.66 1d1mA1 GLU 54 HG3 -0.05 -0.01 -0.20 -0.04 2.34 2.05 1d1mA1 VAL 55 H 0.11 0.52 0.31 -0.55 8.24 8.63 1d1mA1 VAL 55 HA 0.10 0.26 1.05 -0.75 4.13 4.78 1d1mA1 VAL 55 HB 0.05 -0.04 0.23 -0.04 2.12 2.32 1d1mA1 VAL 55 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 1d1mA1 VAL 55 HG23 0.12 0.01 0.00 -0.04 0.95 1.04 1d1mA1 LYS 56 H 0.05 0.85 0.31 -0.55 8.42 9.08 1d1mA1 LYS 56 HA 0.03 0.07 0.80 -0.75 4.32 4.46 1d1mA1 LYS 56 HB2 0.05 -0.01 -0.43 -0.04 1.87 1.44 1d1mA1 LYS 56 HB3 0.05 0.03 -0.10 -0.04 1.79 1.73 1d1mA1 LYS 56 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 1d1mA1 LYS 56 HG3 0.03 0.04 0.05 -0.04 1.46 1.54 1d1mA1 LYS 56 HD2 0.06 0.00 -0.09 -0.04 1.69 1.63 1d1mA1 LYS 56 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 1d1mA1 LYS 56 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1d1mA1 LYS 56 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 1d1mA1 ASP 57 H 0.02 0.17 0.15 -0.55 8.40 8.19 1d1mA1 ASP 57 HA 0.02 0.04 0.33 -0.75 4.63 4.27 1d1mA1 ASP 57 HB2 0.03 0.12 -0.19 -0.04 2.71 2.63 1d1mA1 ASP 57 HB3 0.02 0.04 0.18 -0.04 2.70 2.90 1d1mA1 GLY 58 H 0.02 0.06 -0.16 -0.55 8.43 7.81 1d1mA1 GLY 58 HA2 0.02 -0.01 0.26 -0.51 4.01 3.76 1d1mA1 GLY 58 HA3 0.02 0.10 0.48 -0.51 4.01 4.10 1d1mA1 GLU 59 H 0.03 0.42 -0.44 -0.55 8.60 8.06 1d1mA1 GLU 59 HA 0.03 0.22 0.78 -0.75 4.29 4.56 1d1mA1 GLU 59 HB2 0.04 -0.06 0.12 -0.04 2.09 2.15 1d1mA1 GLU 59 HB3 0.03 0.06 -0.12 -0.04 1.99 1.91 1d1mA1 GLU 59 HG2 0.03 0.09 -0.09 -0.04 2.34 2.34 1d1mA1 GLU 59 HG3 0.04 -0.02 -0.20 -0.04 2.34 2.12 1d1mA1 VAL 60 H 0.06 0.20 0.14 -0.55 8.24 8.08 1d1mA1 VAL 60 HA 0.11 0.22 1.01 -0.75 4.13 4.72 1d1mA1 VAL 60 HB 0.09 -0.02 0.16 -0.04 2.12 2.31 1d1mA1 VAL 60 HG13 0.25 -0.00 -0.17 -0.04 0.97 1.01 1d1mA1 VAL 60 HG23 0.08 -0.01 -0.11 -0.04 0.95 0.87 1d1mA1 LYS 61 H 0.09 0.81 0.37 -0.55 8.42 9.14 1d1mA1 LYS 61 HA 0.06 0.22 0.92 -0.75 4.32 4.77 1d1mA1 LYS 61 HB2 0.06 0.08 0.05 -0.04 1.87 2.01 1d1mA1 LYS 61 HB3 0.05 0.01 -0.00 -0.04 1.79 1.80 1d1mA1 LYS 61 HG2 0.06 -0.04 -0.32 -0.04 1.46 1.12 1d1mA1 LYS 61 HG3 0.08 0.14 0.10 -0.04 1.46 1.74 1d1mA1 LYS 61 HD2 0.06 -0.08 -0.11 -0.04 1.69 1.53 1d1mA1 LYS 61 HD3 0.07 0.01 -0.09 -0.04 1.68 1.63 1d1mA1 LYS 61 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 1d1mA1 LYS 61 HE3 0.04 0.01 -0.10 -0.04 2.99 2.90 1d1mA1 PRO 62 HA 0.07 0.17 0.68 -0.51 4.44 4.85 1d1mA1 PRO 62 HB2 -0.00 0.14 -0.11 -0.04 2.28 2.27 1d1mA1 PRO 62 HB3 0.02 0.07 0.11 -0.04 2.02 2.19 1d1mA1 PRO 62 HG2 0.00 0.03 0.08 -0.04 2.03 2.09 1d1mA1 PRO 62 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1d1mA1 PRO 62 HD2 0.03 0.07 0.24 -0.04 3.68 3.99 1d1mA1 PRO 62 HD3 0.04 0.16 0.16 -0.04 3.65 3.97 1d1mA1 TRP 63 H 0.14 0.62 0.17 -0.55 7.97 8.35 1d1mA1 TRP 63 HA -0.04 -0.04 0.83 -0.75 4.62 4.61 1d1mA1 TRP 63 HB2 -0.07 0.00 -0.39 -0.04 3.23 2.73 1d1mA1 TRP 63 HB3 -0.10 -0.03 -0.17 -0.04 3.23 2.89 1d1mA1 TRP 63 HD1 -0.02 0.04 -0.05 -0.04 7.22 7.15 1d1mA1 TRP 63 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.11 1d1mA1 TRP 63 HE3 -0.07 0.02 -0.26 -0.04 7.59 7.24 1d1mA1 TRP 63 HZ2 -0.00 -0.00 -0.08 -0.04 7.44 7.31 1d1mA1 TRP 63 HZ3 -0.04 0.00 -0.17 -0.04 7.13 6.88 1d1mA1 TRP 63 HH2 -0.00 -0.08 -0.26 -0.04 7.19 6.80 1d1mA1 PRO 64 HA -1.13 0.03 0.39 -0.51 4.44 3.22 1d1mA1 PRO 64 HB2 -0.50 0.09 -0.07 -0.04 2.28 1.75 1d1mA1 PRO 64 HB3 -1.11 -0.04 0.08 -0.04 2.02 0.91 1d1mA1 PRO 64 HG2 -0.60 0.06 0.02 -0.04 2.03 1.47 1d1mA1 PRO 64 HG3 -1.43 -0.04 -0.02 -0.04 2.03 0.50 1d1mA1 PRO 64 HD2 -0.40 0.14 0.19 -0.04 3.68 3.58 1d1mA1 PRO 64 HD3 -0.59 0.17 0.25 -0.04 3.65 3.44 1d1mA1 SER 65 H -0.22 0.05 0.02 -0.55 8.46 7.77 1d1mA1 SER 65 HA -0.03 0.07 0.13 -0.75 4.49 3.91 1d1mA1 SER 65 HB2 -0.08 0.06 0.03 -0.04 3.95 3.92 1d1mA1 SER 65 HB3 -0.05 0.01 0.05 -0.04 3.93 3.90