============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 28 0.840 15.500 -2.219 32.130 -99.200 -91.000 TYR 58 0.840 8.550 -3.666 24.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtjD1 MET 4 HA 0.00 -0.08 0.25 -0.75 4.52 3.94 1dtjD1 LYS 5 H 0.00 0.11 0.13 -0.55 8.42 8.10 1dtjD1 LYS 5 HA 0.00 0.19 0.92 -0.75 4.32 4.67 1dtjD1 GLU 6 H 0.01 0.75 0.39 -0.55 8.60 9.21 1dtjD1 GLU 6 HA 0.00 0.14 0.76 -0.75 4.29 4.44 1dtjD1 GLU 6 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 1dtjD1 GLU 6 HB3 0.00 0.04 -0.17 -0.04 1.99 1.82 1dtjD1 GLU 6 HG2 0.01 0.04 -0.19 -0.04 2.34 2.15 1dtjD1 GLU 6 HG3 0.01 0.01 -0.39 -0.04 2.34 1.93 1dtjD1 LEU 7 H 0.01 0.22 0.20 -0.55 8.37 8.25 1dtjD1 LEU 7 HA 0.01 0.30 1.05 -0.75 4.35 4.95 1dtjD1 LEU 7 HB2 0.01 -0.02 -0.08 -0.04 1.64 1.51 1dtjD1 LEU 7 HB3 0.01 -0.03 0.08 -0.04 1.64 1.65 1dtjD1 LEU 7 HG 0.01 0.04 -0.08 -0.04 1.64 1.57 1dtjD1 LEU 7 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1dtjD1 LEU 7 HD23 0.01 -0.00 -0.43 -0.04 0.89 0.42 1dtjD1 VAL 8 H 0.01 0.70 0.38 -0.55 8.24 8.78 1dtjD1 VAL 8 HA 0.01 0.14 0.91 -0.75 4.13 4.44 1dtjD1 VAL 8 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 1dtjD1 VAL 8 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 1dtjD1 VAL 8 HG23 0.01 0.00 -0.20 -0.04 0.95 0.72 1dtjD1 GLU 9 H 0.01 0.22 0.18 -0.55 8.60 8.46 1dtjD1 GLU 9 HA 0.01 0.41 1.08 -0.75 4.29 5.04 1dtjD1 GLU 9 HB2 0.01 -0.03 0.07 -0.04 2.09 2.09 1dtjD1 GLU 9 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 1dtjD1 GLU 9 HG2 0.01 0.03 -0.09 -0.04 2.34 2.25 1dtjD1 GLU 9 HG3 0.01 -0.07 -0.48 -0.04 2.34 1.76 1dtjD1 MET 10 H 0.01 0.60 0.36 -0.55 8.47 8.88 1dtjD1 MET 10 HA 0.01 0.15 0.78 -0.75 4.52 4.70 1dtjD1 MET 10 HB2 0.00 0.07 0.06 -0.04 2.15 2.24 1dtjD1 MET 10 HB3 0.01 0.05 -0.05 -0.04 2.03 2.00 1dtjD1 MET 10 HG2 0.01 0.04 -0.04 -0.04 2.63 2.60 1dtjD1 MET 10 HG3 0.01 -0.05 -0.12 -0.04 2.56 2.36 1dtjD1 MET 10 HE3 -0.00 0.01 -0.13 -0.04 2.10 1.93 1dtjD1 ALA 11 H 0.00 0.18 0.16 -0.55 8.40 8.19 1dtjD1 ALA 11 HA 0.00 0.22 0.88 -0.75 4.34 4.69 1dtjD1 ALA 11 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1dtjD1 VAL 12 H 0.00 0.67 0.29 -0.55 8.24 8.65 1dtjD1 VAL 12 HA 0.00 0.22 0.79 -0.75 4.13 4.39 1dtjD1 VAL 12 HB 0.00 -0.04 0.01 -0.04 2.12 2.06 1dtjD1 VAL 12 HG13 0.00 0.04 -0.21 -0.04 0.97 0.76 1dtjD1 VAL 12 HG23 0.00 0.01 -0.28 -0.04 0.95 0.64 1dtjD1 PRO 13 HA -0.00 0.15 0.38 -0.51 4.44 4.46 1dtjD1 PRO 13 HB2 -0.00 -0.10 0.06 -0.04 2.28 2.20 1dtjD1 PRO 13 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 1dtjD1 PRO 13 HG2 -0.00 0.10 0.05 -0.04 2.03 2.14 1dtjD1 PRO 13 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 1dtjD1 PRO 13 HD2 -0.00 0.09 0.16 -0.04 3.68 3.89 1dtjD1 PRO 13 HD3 -0.00 0.25 0.16 -0.04 3.65 4.01 1dtjD1 GLU 14 H -0.00 1.04 0.49 -0.55 8.60 9.59 1dtjD1 GLU 14 HA -0.00 0.02 0.48 -0.75 4.29 4.04 1dtjD1 GLU 14 HB2 -0.00 0.09 0.13 -0.04 2.09 2.26 1dtjD1 GLU 14 HB3 -0.00 0.02 0.18 -0.04 1.99 2.14 1dtjD1 GLU 14 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 1dtjD1 GLU 14 HG3 -0.00 -0.03 -0.20 -0.04 2.34 2.06 1dtjD1 ASN 15 H -0.00 0.10 -0.32 -0.55 8.53 7.76 1dtjD1 ASN 15 HA -0.00 0.07 0.34 -0.75 4.76 4.41 1dtjD1 ASN 15 HB2 -0.00 -0.07 0.00 -0.04 2.88 2.77 1dtjD1 ASN 15 HB3 -0.00 0.06 -0.23 -0.04 2.79 2.57 1dtjD1 ASN 15 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 1dtjD1 ASN 15 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.71 1dtjD1 LEU 16 H -0.00 0.52 -0.34 -0.55 8.37 8.00 1dtjD1 LEU 16 HA -0.00 0.22 0.96 -0.75 4.35 4.77 1dtjD1 LEU 16 HB2 -0.00 0.08 0.02 -0.04 1.64 1.69 1dtjD1 LEU 16 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 1dtjD1 LEU 16 HG -0.00 -0.01 0.03 -0.04 1.64 1.62 1dtjD1 LEU 16 HD13 -0.00 0.04 -0.03 -0.04 0.93 0.89 1dtjD1 LEU 16 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 1dtjD1 VAL 17 H -0.00 0.38 -0.10 -0.55 8.24 7.97 1dtjD1 VAL 17 HA -0.00 0.04 0.34 -0.75 4.13 3.76 1dtjD1 VAL 17 HB -0.01 0.17 0.13 -0.04 2.12 2.37 1dtjD1 VAL 17 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.81 1dtjD1 VAL 17 HG23 -0.00 0.05 -0.01 -0.04 0.95 0.95 1dtjD1 GLY 18 H -0.01 0.19 -0.44 -0.55 8.43 7.62 1dtjD1 GLY 18 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 1dtjD1 GLY 18 HA3 -0.01 0.08 0.22 -0.51 4.01 3.79 1dtjD1 ALA 19 H -0.01 0.58 -0.39 -0.55 8.40 8.03 1dtjD1 ALA 19 HA -0.01 0.01 0.37 -0.75 4.34 3.95 1dtjD1 ALA 19 HB3 -0.00 0.04 -0.02 -0.04 1.41 1.39 1dtjD1 ILE 20 H -0.01 0.27 -0.23 -0.55 8.25 7.73 1dtjD1 ILE 20 HA -0.00 0.12 0.48 -0.75 4.18 4.03 1dtjD1 ILE 20 HB -0.01 0.06 0.05 -0.04 1.89 1.95 1dtjD1 ILE 20 HG12 0.05 0.03 -0.04 -0.04 1.49 1.49 1dtjD1 ILE 20 HG13 0.01 -0.03 -0.10 -0.04 1.21 1.05 1dtjD1 ILE 20 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 1dtjD1 ILE 20 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1dtjD1 LEU 21 H -0.04 0.36 -0.11 -0.55 8.37 8.03 1dtjD1 LEU 21 HA -0.07 0.00 0.49 -0.75 4.35 4.02 1dtjD1 LEU 21 HB2 -0.03 0.01 0.14 -0.04 1.64 1.72 1dtjD1 LEU 21 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 1dtjD1 LEU 21 HG -0.02 0.05 -0.01 -0.04 1.64 1.62 1dtjD1 LEU 21 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1dtjD1 LEU 21 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 1dtjD1 GLY 22 H -0.05 0.70 0.04 -0.55 8.43 8.58 1dtjD1 GLY 22 HA2 -0.05 0.13 0.33 -0.51 4.01 3.91 1dtjD1 GLY 22 HA3 -0.07 -0.00 0.56 -0.51 4.01 3.98 1dtjD1 LYS 23 H -0.03 0.17 0.14 -0.55 8.42 8.15 1dtjD1 LYS 23 HA -0.02 0.05 0.43 -0.75 4.32 4.03 1dtjD1 GLY 24 H -0.02 0.15 0.21 -0.55 8.43 8.23 1dtjD1 GLY 24 HA2 -0.02 0.02 0.39 -0.51 4.01 3.89 1dtjD1 GLY 24 HA3 -0.02 0.08 0.41 -0.51 4.01 3.98 1dtjD1 GLY 25 H -0.04 0.24 -0.97 -0.55 8.43 7.12 1dtjD1 GLY 25 HA2 -0.05 0.02 0.25 -0.51 4.01 3.73 1dtjD1 GLY 25 HA3 -0.03 0.17 0.87 -0.51 4.01 4.51 1dtjD1 LYS 26 H -0.05 0.28 -0.09 -0.55 8.42 8.01 1dtjD1 LYS 26 HA -0.04 0.07 0.39 -0.75 4.32 3.99 1dtjD1 LYS 26 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 1dtjD1 LYS 26 HB3 -0.03 0.05 0.09 -0.04 1.79 1.86 1dtjD1 LYS 26 HG2 -0.04 0.15 0.12 -0.04 1.46 1.64 1dtjD1 LYS 26 HG3 -0.06 -0.01 -0.05 -0.04 1.46 1.29 1dtjD1 LYS 26 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 1dtjD1 LYS 26 HD3 -0.02 0.03 0.04 -0.04 1.68 1.68 1dtjD1 LYS 26 HE2 -0.03 -0.08 0.10 -0.04 2.99 2.95 1dtjD1 LYS 26 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1dtjD1 THR 27 H -0.11 0.26 -0.03 -0.55 8.28 7.85 1dtjD1 THR 27 HA -0.26 0.01 0.43 -0.75 4.39 3.82 1dtjD1 THR 27 HB -0.24 0.22 -0.41 -0.04 4.32 3.85 1dtjD1 THR 27 HG23 -0.67 0.01 -0.06 -0.04 1.22 0.45 1dtjD1 LEU 28 H -0.15 0.31 -0.07 -0.55 8.37 7.91 1dtjD1 LEU 28 HA -0.15 0.03 0.31 -0.75 4.35 3.79 1dtjD1 LEU 28 HB2 -0.07 0.01 0.06 -0.04 1.64 1.60 1dtjD1 LEU 28 HB3 -0.05 0.07 0.12 -0.04 1.64 1.74 1dtjD1 LEU 28 HG -0.00 -0.04 -0.00 -0.04 1.64 1.55 1dtjD1 LEU 28 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 1dtjD1 LEU 28 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.76 1dtjD1 VAL 29 H -0.07 0.43 -0.26 -0.55 8.24 7.79 1dtjD1 VAL 29 HA -0.01 0.01 0.42 -0.75 4.13 3.80 1dtjD1 VAL 29 HB -0.04 0.11 0.19 -0.04 2.12 2.34 1dtjD1 VAL 29 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1dtjD1 VAL 29 HG23 -0.02 0.04 0.04 -0.04 0.95 0.96 1dtjD1 GLU 30 H -0.07 0.59 -0.07 -0.55 8.60 8.49 1dtjD1 GLU 30 HA 0.03 -0.00 0.45 -0.75 4.29 4.01 1dtjD1 GLU 30 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.14 1dtjD1 GLU 30 HB3 -0.06 0.11 0.18 -0.04 1.99 2.18 1dtjD1 GLU 30 HG2 0.17 -0.02 -0.30 -0.04 2.34 2.15 1dtjD1 GLU 30 HG3 0.06 -0.04 0.03 -0.04 2.34 2.36 1dtjD1 TYR 31 H -0.02 0.64 -0.10 -0.55 8.29 8.26 1dtjD1 TYR 31 HA 0.01 0.01 0.46 -0.75 4.56 4.28 1dtjD1 TYR 31 HB2 0.00 0.11 0.13 -0.04 3.06 3.26 1dtjD1 TYR 31 HB3 0.01 -0.07 0.03 -0.04 2.98 2.91 1dtjD1 TYR 31 HD2 -0.00 -0.05 -0.12 -0.04 7.15 6.94 1dtjD1 TYR 31 HE2 -0.01 -0.01 -0.12 -0.04 6.85 6.67 1dtjD1 GLN 32 H 0.09 0.47 -0.21 -0.55 8.47 8.27 1dtjD1 GLN 32 HA 0.06 0.06 0.48 -0.75 4.36 4.21 1dtjD1 GLN 32 HB2 0.03 0.14 0.22 -0.04 2.15 2.50 1dtjD1 GLN 32 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 1dtjD1 GLN 32 HG2 0.04 0.11 0.18 -0.04 2.40 2.68 1dtjD1 GLN 32 HG3 0.05 0.10 0.13 -0.04 2.39 2.63 1dtjD1 GLN 32 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 1dtjD1 GLN 32 HE22 0.01 0.08 0.02 -0.04 7.69 7.77 1dtjD1 GLU 33 H 0.05 0.46 -0.06 -0.55 8.60 8.50 1dtjD1 GLU 33 HA 0.03 0.04 0.54 -0.75 4.29 4.15 1dtjD1 GLU 33 HB2 0.04 0.05 0.11 -0.04 2.09 2.24 1dtjD1 GLU 33 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 1dtjD1 GLU 33 HG2 0.02 -0.06 0.04 -0.04 2.34 2.29 1dtjD1 GLU 33 HG3 0.02 0.45 0.15 -0.04 2.34 2.92 1dtjD1 LEU 34 H 0.07 0.52 -0.18 -0.55 8.37 8.24 1dtjD1 LEU 34 HA 0.03 0.03 0.47 -0.75 4.35 4.13 1dtjD1 LEU 34 HB2 0.07 0.06 0.17 -0.04 1.64 1.89 1dtjD1 LEU 34 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 1dtjD1 LEU 34 HG 0.09 0.19 0.07 -0.04 1.64 1.95 1dtjD1 LEU 34 HD13 0.11 -0.03 -0.05 -0.04 0.93 0.92 1dtjD1 LEU 34 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 1dtjD1 THR 35 H 0.04 0.47 -0.04 -0.55 8.28 8.20 1dtjD1 THR 35 HA 0.01 0.10 0.65 -0.75 4.39 4.39 1dtjD1 THR 35 HB 0.01 -0.00 0.09 -0.04 4.32 4.37 1dtjD1 THR 35 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1dtjD1 GLY 36 H 0.03 0.57 0.01 -0.55 8.43 8.49 1dtjD1 GLY 36 HA2 0.02 0.08 0.34 -0.51 4.01 3.93 1dtjD1 GLY 36 HA3 0.01 0.04 0.62 -0.51 4.01 4.17 1dtjD1 ALA 37 H 0.03 0.06 -0.05 -0.55 8.40 7.89 1dtjD1 ALA 37 HA 0.02 0.17 0.88 -0.75 4.34 4.65 1dtjD1 ALA 37 HB3 0.02 -0.02 -0.21 -0.04 1.41 1.16 1dtjD1 ARG 38 H 0.02 0.54 0.35 -0.55 8.46 8.81 1dtjD1 ARG 38 HA 0.02 0.13 0.77 -0.75 4.34 4.51 1dtjD1 ARG 38 HB2 0.01 -0.02 0.17 -0.04 1.90 2.02 1dtjD1 ARG 38 HB3 0.01 0.00 -0.08 -0.04 1.80 1.70 1dtjD1 ARG 38 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 1dtjD1 ARG 38 HG3 0.01 0.04 -0.07 -0.04 1.67 1.62 1dtjD1 ARG 38 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1dtjD1 ARG 38 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 1dtjD1 ILE 39 H 0.02 0.23 0.17 -0.55 8.25 8.12 1dtjD1 ILE 39 HA 0.02 0.32 1.10 -0.75 4.18 4.86 1dtjD1 ILE 39 HB 0.04 0.00 0.08 -0.04 1.89 1.97 1dtjD1 ILE 39 HG12 0.05 0.02 -0.27 -0.04 1.49 1.24 1dtjD1 ILE 39 HG13 0.05 -0.01 -0.49 -0.04 1.21 0.72 1dtjD1 ILE 39 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.66 1dtjD1 ILE 39 HD13 0.12 0.01 -0.13 -0.04 0.88 0.84 1dtjD1 GLN 40 H 0.01 0.76 0.36 -0.55 8.47 9.06 1dtjD1 GLN 40 HA 0.01 0.18 1.02 -0.75 4.36 4.81 1dtjD1 GLN 40 HB2 0.01 -0.06 0.03 -0.04 2.15 2.08 1dtjD1 GLN 40 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 1dtjD1 GLN 40 HG2 0.01 0.03 -0.19 -0.04 2.40 2.21 1dtjD1 GLN 40 HG3 0.01 -0.01 -0.09 -0.04 2.39 2.26 1dtjD1 GLN 40 HE21 0.01 0.02 -0.09 -0.04 6.97 6.86 1dtjD1 GLN 40 HE22 0.01 -0.09 -0.29 -0.04 7.69 7.28 1dtjD1 ILE 41 H 0.00 0.21 0.19 -0.55 8.25 8.10 1dtjD1 ILE 41 HA 0.00 0.22 1.02 -0.75 4.18 4.67 1dtjD1 ILE 41 HB -0.00 -0.01 0.08 -0.04 1.89 1.92 1dtjD1 ILE 41 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.35 1dtjD1 ILE 41 HG13 -0.00 0.00 -0.03 -0.04 1.21 1.13 1dtjD1 ILE 41 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1dtjD1 ILE 41 HD13 0.01 0.02 -0.16 -0.04 0.88 0.71 1dtjD1 SER 42 H 0.00 0.68 0.23 -0.55 8.46 8.82 1dtjD1 SER 42 HA 0.00 0.05 0.22 -0.75 4.49 4.00 1dtjD1 SER 42 HB2 0.00 0.00 0.07 -0.04 3.95 3.99 1dtjD1 SER 42 HB3 0.00 0.06 0.18 -0.04 3.93 4.13 1dtjD1 ARG 52 HA -0.00 -0.06 0.27 -0.75 4.34 3.79 1dtjD1 ASN 53 H 0.00 0.15 0.10 -0.55 8.53 8.24 1dtjD1 ASN 53 HA -0.00 0.03 0.72 -0.75 4.76 4.76 1dtjD1 ASN 53 HB2 0.00 0.01 -0.06 -0.04 2.88 2.79 1dtjD1 ASN 53 HB3 0.00 -0.01 -0.15 -0.04 2.79 2.59 1dtjD1 ASN 53 HD21 0.00 0.03 -0.07 -0.04 7.03 6.95 1dtjD1 ASN 53 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 1dtjD1 ARG 54 H 0.00 0.78 0.30 -0.55 8.46 8.99 1dtjD1 ARG 54 HA 0.00 0.15 0.16 -0.75 4.34 3.90 1dtjD1 ARG 54 HB2 0.00 0.07 0.07 -0.04 1.90 2.00 1dtjD1 ARG 54 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 1dtjD1 ARG 54 HG2 -0.00 0.06 0.57 -0.04 1.67 2.26 1dtjD1 ARG 54 HG3 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1dtjD1 ARG 54 HD2 -0.00 0.02 0.04 -0.04 3.22 3.23 1dtjD1 ARG 54 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.19 1dtjD1 ARG 55 H 0.00 0.12 0.12 -0.55 8.46 8.15 1dtjD1 ARG 55 HA 0.00 0.26 0.92 -0.75 4.34 4.77 1dtjD1 ARG 55 HB2 0.00 0.03 -0.01 -0.04 1.90 1.88 1dtjD1 ARG 55 HB3 0.00 -0.05 0.13 -0.04 1.80 1.85 1dtjD1 ARG 55 HG2 0.00 -0.03 -0.19 -0.04 1.67 1.42 1dtjD1 ARG 55 HG3 0.01 0.12 -0.51 -0.04 1.67 1.24 1dtjD1 ARG 55 HD2 0.00 0.01 -0.14 -0.04 3.22 3.06 1dtjD1 ARG 55 HD3 0.00 -0.00 -0.11 -0.04 3.22 3.07 1dtjD1 VAL 56 H 0.01 0.85 0.42 -0.55 8.24 8.96 1dtjD1 VAL 56 HA 0.01 0.28 1.17 -0.75 4.13 4.83 1dtjD1 VAL 56 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 1dtjD1 VAL 56 HG13 0.02 0.00 -0.23 -0.04 0.97 0.72 1dtjD1 VAL 56 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.76 1dtjD1 THR 57 H 0.01 0.81 0.36 -0.55 8.28 8.91 1dtjD1 THR 57 HA 0.01 0.32 1.18 -0.75 4.39 5.15 1dtjD1 THR 57 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1dtjD1 THR 57 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.00 1dtjD1 ILE 58 H 0.01 0.71 0.38 -0.55 8.25 8.80 1dtjD1 ILE 58 HA 0.02 0.41 1.19 -0.75 4.18 5.04 1dtjD1 ILE 58 HB 0.02 -0.08 0.15 -0.04 1.89 1.94 1dtjD1 ILE 58 HG12 0.03 0.03 -0.23 -0.04 1.49 1.27 1dtjD1 ILE 58 HG13 0.02 -0.05 -0.35 -0.04 1.21 0.79 1dtjD1 ILE 58 HG23 0.02 0.01 -0.16 -0.04 0.93 0.76 1dtjD1 ILE 58 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.65 1dtjD1 THR 59 H 0.01 0.56 0.37 -0.55 8.28 8.68 1dtjD1 THR 59 HA 0.01 0.36 1.31 -0.75 4.39 5.32 1dtjD1 THR 59 HB 0.01 0.01 0.09 -0.04 4.32 4.39 1dtjD1 THR 59 HG23 0.01 -0.02 -0.17 -0.04 1.22 0.99 1dtjD1 GLY 60 H 0.01 0.50 0.40 -0.55 8.43 8.79 1dtjD1 GLY 60 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1dtjD1 GLY 60 HA3 0.01 0.16 0.80 -0.51 4.01 4.47 1dtjD1 SER 61 H 0.01 0.18 0.17 -0.55 8.46 8.26 1dtjD1 SER 61 HA 0.00 0.36 0.62 -0.75 4.49 4.72 1dtjD1 SER 61 HB2 0.00 0.13 0.21 -0.04 3.95 4.26 1dtjD1 SER 61 HB3 0.00 0.08 0.19 -0.04 3.93 4.16 1dtjD1 PRO 62 HA 0.00 0.09 0.39 -0.51 4.44 4.41 1dtjD1 PRO 62 HB2 -0.00 -0.02 0.13 -0.04 2.28 2.35 1dtjD1 PRO 62 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1dtjD1 PRO 62 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 1dtjD1 PRO 62 HG3 0.00 0.04 -0.02 -0.04 2.03 2.01 1dtjD1 PRO 62 HD2 0.00 0.09 0.26 -0.04 3.68 3.99 1dtjD1 PRO 62 HD3 0.00 0.38 0.25 -0.04 3.65 4.24 1dtjD1 ALA 63 H -0.00 0.16 -0.13 -0.55 8.40 7.88 1dtjD1 ALA 63 HA -0.00 0.08 0.33 -0.75 4.34 3.99 1dtjD1 ALA 63 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1dtjD1 ALA 64 H 0.00 0.04 -0.29 -0.55 8.40 7.61 1dtjD1 ALA 64 HA 0.00 0.12 0.39 -0.75 4.34 4.10 1dtjD1 ALA 64 HB3 0.01 0.00 -0.07 -0.04 1.41 1.30 1dtjD1 THR 65 H 0.01 0.61 -0.29 -0.55 8.28 8.05 1dtjD1 THR 65 HA 0.01 0.00 0.26 -0.75 4.39 3.92 1dtjD1 THR 65 HB 0.01 0.18 -0.05 -0.04 4.32 4.42 1dtjD1 THR 65 HG23 0.01 -0.02 -0.28 -0.04 1.22 0.90 1dtjD1 GLN 66 H 0.01 0.45 -0.31 -0.55 8.47 8.07 1dtjD1 GLN 66 HA 0.02 0.02 0.40 -0.75 4.36 4.05 1dtjD1 GLN 66 HB2 0.00 0.04 0.07 -0.04 2.15 2.22 1dtjD1 GLN 66 HB3 -0.00 0.10 0.12 -0.04 2.02 2.21 1dtjD1 GLN 66 HG2 -0.02 0.00 -0.12 -0.04 2.40 2.22 1dtjD1 GLN 66 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.30 1dtjD1 GLN 66 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1dtjD1 GLN 66 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 1dtjD1 ALA 67 H 0.01 0.52 -0.12 -0.55 8.40 8.25 1dtjD1 ALA 67 HA 0.04 0.01 0.43 -0.75 4.34 4.07 1dtjD1 ALA 67 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1dtjD1 ALA 68 H 0.01 0.59 -0.15 -0.55 8.40 8.30 1dtjD1 ALA 68 HA -0.06 0.03 0.48 -0.75 4.34 4.03 1dtjD1 ALA 68 HB3 0.02 0.01 -0.01 -0.04 1.41 1.40 1dtjD1 GLN 69 H 0.02 0.56 -0.27 -0.55 8.47 8.24 1dtjD1 GLN 69 HA 0.01 -0.02 0.32 -0.75 4.36 3.92 1dtjD1 GLN 69 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 1dtjD1 GLN 69 HB3 0.03 0.14 0.16 -0.04 2.02 2.31 1dtjD1 GLN 69 HG2 0.01 -0.07 -0.06 -0.04 2.40 2.25 1dtjD1 GLN 69 HG3 0.02 -0.03 -0.06 -0.04 2.39 2.28 1dtjD1 GLN 69 HE21 0.08 -0.00 -0.13 -0.04 6.97 6.88 1dtjD1 GLN 69 HE22 0.02 -0.04 -0.13 -0.04 7.69 7.50 1dtjD1 TYR 70 H 0.11 0.56 -0.20 -0.55 8.29 8.21 1dtjD1 TYR 70 HA -0.03 0.01 0.34 -0.75 4.56 4.12 1dtjD1 TYR 70 HB2 -0.03 0.02 0.10 -0.04 3.06 3.11 1dtjD1 TYR 70 HB3 -0.06 0.09 0.17 -0.04 2.98 3.14 1dtjD1 TYR 70 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 1dtjD1 TYR 70 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 1dtjD1 LEU 71 H -0.08 0.63 -0.14 -0.55 8.37 8.24 1dtjD1 LEU 71 HA -0.33 0.01 0.44 -0.75 4.35 3.71 1dtjD1 LEU 71 HB2 -0.50 0.09 0.15 -0.04 1.64 1.34 1dtjD1 LEU 71 HB3 -1.08 -0.05 0.02 -0.04 1.64 0.49 1dtjD1 LEU 71 HG -0.09 0.27 0.11 -0.04 1.64 1.88 1dtjD1 LEU 71 HD13 -0.32 -0.02 -0.04 -0.04 0.93 0.50 1dtjD1 LEU 71 HD23 -0.12 -0.02 -0.01 -0.04 0.89 0.69 1dtjD1 ILE 72 H -0.09 0.55 -0.19 -0.55 8.25 7.97 1dtjD1 ILE 72 HA 0.11 -0.01 0.34 -0.75 4.18 3.87 1dtjD1 ILE 72 HB -0.00 0.10 0.09 -0.04 1.89 2.03 1dtjD1 ILE 72 HG12 0.06 0.38 0.02 -0.04 1.49 1.91 1dtjD1 ILE 72 HG13 0.06 -0.08 -0.10 -0.04 1.21 1.05 1dtjD1 ILE 72 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.70 1dtjD1 ILE 72 HD13 0.26 -0.04 -0.06 -0.04 0.88 1.00 1dtjD1 SER 73 H -0.11 0.67 -0.16 -0.55 8.46 8.32 1dtjD1 SER 73 HA -0.06 -0.04 0.37 -0.75 4.49 4.01 1dtjD1 SER 73 HB2 -0.21 0.15 0.17 -0.04 3.95 4.01 1dtjD1 SER 73 HB3 -0.11 -0.05 -0.06 -0.04 3.93 3.66 1dtjD1 GLN 74 H -0.32 0.48 -0.28 -0.55 8.47 7.80 1dtjD1 GLN 74 HA -0.18 -0.01 0.41 -0.75 4.36 3.83 1dtjD1 GLN 74 HB2 -0.25 0.15 0.17 -0.04 2.15 2.18 1dtjD1 GLN 74 HB3 -0.13 -0.08 -0.01 -0.04 2.02 1.77 1dtjD1 GLN 74 HG2 -1.06 0.14 0.02 -0.04 2.40 1.46 1dtjD1 GLN 74 HG3 -0.35 -0.08 -0.01 -0.04 2.39 1.91 1dtjD1 GLN 74 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.82 1dtjD1 GLN 74 HE22 -0.31 0.02 -0.11 -0.04 7.69 7.25 1dtjD1 ARG 75 H -0.05 0.37 -0.24 -0.55 8.46 7.99 1dtjD1 ARG 75 HA 0.00 -0.00 0.41 -0.75 4.34 3.99 1dtjD1 ARG 75 HB2 0.08 0.09 0.12 -0.04 1.90 2.14 1dtjD1 ARG 75 HB3 0.04 -0.13 -0.24 -0.04 1.80 1.43 1dtjD1 ARG 75 HG2 0.14 -0.01 -0.00 -0.04 1.67 1.75 1dtjD1 ARG 75 HG3 0.16 0.02 -0.02 -0.04 1.67 1.79 1dtjD1 ARG 75 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 1dtjD1 ARG 75 HD3 0.03 -0.00 0.05 -0.04 3.22 3.25 1dtjD1 VAL 76 H -0.01 0.57 -0.11 -0.55 8.24 8.14 1dtjD1 VAL 76 HA -0.00 -0.02 0.07 -0.75 4.13 3.42 1dtjD1 VAL 76 HB -0.02 0.10 0.04 -0.04 2.12 2.21 1dtjD1 VAL 76 HG13 -0.01 -0.03 0.03 -0.04 0.97 0.92 1dtjD1 VAL 76 HG23 -0.00 0.05 -0.06 -0.04 0.95 0.90