============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 9 0.900 50.080 56.512 -18.396 -99.200 -91.000 HIS 14 0.900 54.850 68.385 -20.473 -99.200 -91.000 TYR 26 0.840 64.127 61.097 -5.408 -99.200 -91.000 TYR 48 0.840 69.142 62.343 -1.128 -99.200 -91.000 TYR 60 0.840 60.982 51.797 -11.578 -99.200 -91.000 PHE 68 1.000 53.176 66.488 -2.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d3bG1 ILE 3 HA -0.00 -0.03 0.15 -0.75 4.18 3.54 1d3bG1 ILE 3 HB -0.01 0.00 0.05 -0.04 1.89 1.90 1d3bG1 ILE 3 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.40 1d3bG1 ILE 3 HG13 -0.00 -0.02 -0.02 -0.04 1.21 1.12 1d3bG1 ILE 3 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.91 1d3bG1 ILE 3 HD13 -0.01 -0.00 -0.33 -0.04 0.88 0.50 1d3bG1 GLY 4 H 0.00 0.27 0.08 -0.55 8.43 8.23 1d3bG1 GLY 4 HA2 0.01 -0.05 0.27 -0.51 4.01 3.72 1d3bG1 GLY 4 HA3 0.00 0.18 0.74 -0.51 4.01 4.42 1d3bG1 VAL 5 H 0.01 0.11 0.20 -0.55 8.24 8.00 1d3bG1 VAL 5 HA -0.00 0.19 0.64 -0.75 4.13 4.20 1d3bG1 VAL 5 HB 0.01 -0.03 0.20 -0.04 2.12 2.25 1d3bG1 VAL 5 HG13 0.00 -0.04 0.03 -0.04 0.97 0.92 1d3bG1 VAL 5 HG23 0.00 0.04 0.04 -0.04 0.95 0.99 1d3bG1 PRO 6 HA -0.02 0.11 0.37 -0.51 4.44 4.39 1d3bG1 PRO 6 HB2 -0.02 0.01 0.06 -0.04 2.28 2.28 1d3bG1 PRO 6 HB3 -0.02 0.09 0.07 -0.04 2.02 2.12 1d3bG1 PRO 6 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 1d3bG1 PRO 6 HG3 -0.01 0.11 0.09 -0.04 2.03 2.17 1d3bG1 PRO 6 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1d3bG1 PRO 6 HD3 -0.01 0.25 0.22 -0.04 3.65 4.07 1d3bG1 ILE 7 H -0.04 0.13 -0.19 -0.55 8.25 7.60 1d3bG1 ILE 7 HA -0.14 0.08 0.34 -0.75 4.18 3.71 1d3bG1 ILE 7 HB -0.08 0.05 0.09 -0.04 1.89 1.91 1d3bG1 ILE 7 HG12 -0.09 -0.01 -0.00 -0.04 1.49 1.35 1d3bG1 ILE 7 HG13 -0.48 -0.01 -0.11 -0.04 1.21 0.57 1d3bG1 ILE 7 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1d3bG1 ILE 7 HD13 -0.26 0.04 -0.04 -0.04 0.88 0.58 1d3bG1 LYS 8 H -0.01 0.16 -0.24 -0.55 8.42 7.77 1d3bG1 LYS 8 HA 0.10 0.06 0.48 -0.75 4.32 4.21 1d3bG1 LYS 8 HB2 0.02 -0.13 0.22 -0.04 1.87 1.94 1d3bG1 LYS 8 HB3 0.04 0.08 0.08 -0.04 1.79 1.95 1d3bG1 LYS 8 HG2 0.10 0.05 0.02 -0.04 1.46 1.59 1d3bG1 LYS 8 HG3 0.05 -0.10 0.01 -0.04 1.46 1.38 1d3bG1 LYS 8 HD2 0.03 -0.06 0.06 -0.04 1.69 1.68 1d3bG1 LYS 8 HD3 0.04 0.06 0.02 -0.04 1.68 1.76 1d3bG1 LYS 8 HE2 0.04 0.03 0.00 -0.04 2.99 3.02 1d3bG1 LYS 8 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 1d3bG1 VAL 9 H -0.01 0.40 -0.13 -0.55 8.24 7.95 1d3bG1 VAL 9 HA 0.01 0.09 0.41 -0.75 4.13 3.88 1d3bG1 VAL 9 HB -0.01 0.06 0.08 -0.04 2.12 2.20 1d3bG1 VAL 9 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 1d3bG1 VAL 9 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 1d3bG1 LEU 10 H -0.05 0.53 -0.11 -0.55 8.37 8.19 1d3bG1 LEU 10 HA -0.01 0.03 0.34 -0.75 4.35 3.96 1d3bG1 LEU 10 HB2 -0.07 -0.00 0.05 -0.04 1.64 1.58 1d3bG1 LEU 10 HB3 -0.18 0.10 0.13 -0.04 1.64 1.64 1d3bG1 LEU 10 HG -0.06 -0.03 -0.22 -0.04 1.64 1.29 1d3bG1 LEU 10 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1d3bG1 LEU 10 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.70 1d3bG1 HIS 11 H -0.06 0.55 -0.15 -0.55 8.41 8.20 1d3bG1 HIS 11 HA 0.02 -0.06 0.40 -0.75 4.63 4.24 1d3bG1 HIS 11 HB2 0.01 0.10 0.21 -0.04 3.26 3.55 1d3bG1 HIS 11 HB3 0.02 -0.03 0.03 -0.04 3.20 3.18 1d3bG1 HIS 11 HD2 0.02 -0.11 0.08 -0.04 6.97 6.92 1d3bG1 HIS 11 HE1 0.01 -0.11 -0.09 -0.04 7.75 7.51 1d3bG1 GLU 12 H 0.08 0.44 -0.24 -0.55 8.60 8.34 1d3bG1 GLU 12 HA 0.08 0.03 0.51 -0.75 4.29 4.16 1d3bG1 GLU 12 HB2 0.02 0.12 0.10 -0.04 2.09 2.29 1d3bG1 GLU 12 HB3 0.02 -0.06 0.13 -0.04 1.99 2.04 1d3bG1 GLU 12 HG2 0.05 -0.08 0.04 -0.04 2.34 2.31 1d3bG1 GLU 12 HG3 0.06 0.22 0.13 -0.04 2.34 2.72 1d3bG1 ALA 13 H 0.07 0.45 -0.48 -0.55 8.40 7.89 1d3bG1 ALA 13 HA 0.03 0.07 0.63 -0.75 4.34 4.31 1d3bG1 ALA 13 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1d3bG1 GLU 14 H 0.12 0.37 -0.26 -0.55 8.60 8.29 1d3bG1 GLU 14 HA 0.08 -0.02 0.32 -0.75 4.29 3.91 1d3bG1 GLU 14 HB2 0.07 0.04 0.16 -0.04 2.09 2.32 1d3bG1 GLU 14 HB3 0.06 0.13 0.03 -0.04 1.99 2.17 1d3bG1 GLU 14 HG2 0.11 -0.18 -0.08 -0.04 2.34 2.15 1d3bG1 GLU 14 HG3 0.15 0.20 0.23 -0.04 2.34 2.88 1d3bG1 GLY 15 H 0.03 0.85 0.42 -0.55 8.43 9.18 1d3bG1 GLY 15 HA2 -0.06 -0.10 0.38 -0.51 4.01 3.73 1d3bG1 GLY 15 HA3 -0.12 0.08 0.65 -0.51 4.01 4.11 1d3bG1 HIS 16 H 0.12 0.68 0.04 -0.55 8.41 8.71 1d3bG1 HIS 16 HA 0.01 0.13 1.06 -0.75 4.63 5.09 1d3bG1 HIS 16 HB2 0.02 0.13 0.07 -0.04 3.26 3.44 1d3bG1 HIS 16 HB3 0.02 -0.09 0.12 -0.04 3.20 3.21 1d3bG1 HIS 16 HD2 0.02 0.18 -0.35 -0.04 6.97 6.78 1d3bG1 HIS 16 HE1 0.01 -0.08 -0.01 -0.04 7.75 7.62 1d3bG1 ILE 17 H 0.11 0.09 0.17 -0.55 8.25 8.08 1d3bG1 ILE 17 HA 0.05 0.14 0.41 -0.75 4.18 4.02 1d3bG1 ILE 17 HB 0.05 -0.03 0.13 -0.04 1.89 2.01 1d3bG1 ILE 17 HG12 0.03 -0.02 -0.15 -0.04 1.49 1.30 1d3bG1 ILE 17 HG13 0.03 -0.02 -0.00 -0.04 1.21 1.17 1d3bG1 ILE 17 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1d3bG1 ILE 17 HD13 0.02 0.00 -0.00 -0.04 0.88 0.86 1d3bG1 VAL 18 H 0.05 0.72 0.49 -0.55 8.24 8.95 1d3bG1 VAL 18 HA 0.05 0.29 0.98 -0.75 4.13 4.69 1d3bG1 VAL 18 HB 0.04 0.05 0.10 -0.04 2.12 2.27 1d3bG1 VAL 18 HG13 0.05 0.02 -0.13 -0.04 0.97 0.87 1d3bG1 VAL 18 HG23 0.03 -0.03 -0.12 -0.04 0.95 0.80 1d3bG1 THR 19 H 0.05 0.51 0.34 -0.55 8.28 8.64 1d3bG1 THR 19 HA 0.03 0.24 1.11 -0.75 4.39 5.02 1d3bG1 THR 19 HB 0.09 -0.07 0.15 -0.04 4.32 4.45 1d3bG1 THR 19 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 1d3bG1 CYS 20 H 0.03 0.96 0.34 -0.55 8.50 9.27 1d3bG1 CYS 20 HA -0.06 0.23 1.02 -0.75 4.58 5.01 1d3bG1 CYS 20 HB2 -0.02 0.01 -0.09 -0.04 2.97 2.84 1d3bG1 CYS 20 HB3 0.03 -0.01 0.15 -0.04 2.97 3.10 1d3bG1 GLU 21 H -0.40 0.73 0.32 -0.55 8.60 8.70 1d3bG1 GLU 21 HA -0.19 0.26 1.11 -0.75 4.29 4.72 1d3bG1 GLU 21 HB2 -0.54 -0.02 -0.00 -0.04 2.09 1.49 1d3bG1 GLU 21 HB3 -1.53 -0.04 0.14 -0.04 1.99 0.51 1d3bG1 GLU 21 HG2 -0.31 0.01 -0.13 -0.04 2.34 1.86 1d3bG1 GLU 21 HG3 -0.19 0.10 -0.02 -0.04 2.34 2.20 1d3bG1 THR 22 H -0.05 0.64 0.27 -0.55 8.28 8.59 1d3bG1 THR 22 HA -0.07 0.18 0.83 -0.75 4.39 4.58 1d3bG1 THR 22 HB 0.00 0.11 0.22 -0.04 4.32 4.61 1d3bG1 THR 22 HG23 0.10 0.04 -0.06 -0.04 1.22 1.26 1d3bG1 ASN 23 H -0.03 0.73 0.26 -0.55 8.53 8.95 1d3bG1 ASN 23 HA -0.01 0.10 0.40 -0.75 4.76 4.49 1d3bG1 ASN 23 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.88 1d3bG1 ASN 23 HB3 -0.00 -0.00 0.06 -0.04 2.79 2.80 1d3bG1 ASN 23 HD21 -0.01 0.11 -0.22 -0.04 7.03 6.87 1d3bG1 ASN 23 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1d3bG1 THR 24 H 0.01 -0.01 -0.34 -0.55 8.28 7.39 1d3bG1 THR 24 HA 0.01 0.29 0.94 -0.75 4.39 4.88 1d3bG1 THR 24 HB 0.03 0.00 0.19 -0.04 4.32 4.50 1d3bG1 THR 24 HG23 0.01 0.01 -0.05 -0.04 1.22 1.16 1d3bG1 GLY 25 H -0.01 0.45 -0.30 -0.55 8.43 8.02 1d3bG1 GLY 25 HA2 -0.02 0.11 0.25 -0.51 4.01 3.83 1d3bG1 GLY 25 HA3 0.00 0.09 0.42 -0.51 4.01 4.01 1d3bG1 GLU 26 H 0.02 -0.09 -0.14 -0.55 8.60 7.84 1d3bG1 GLU 26 HA -0.07 0.26 0.63 -0.75 4.29 4.35 1d3bG1 GLU 26 HB2 0.16 -0.10 0.04 -0.04 2.09 2.14 1d3bG1 GLU 26 HB3 -0.20 0.05 -0.04 -0.04 1.99 1.76 1d3bG1 GLU 26 HG2 0.25 0.01 -0.02 -0.04 2.34 2.53 1d3bG1 GLU 26 HG3 0.13 -0.09 0.03 -0.04 2.34 2.37 1d3bG1 VAL 27 H -0.27 0.61 0.32 -0.55 8.24 8.35 1d3bG1 VAL 27 HA -0.08 0.24 1.08 -0.75 4.13 4.61 1d3bG1 VAL 27 HB -0.13 -0.05 0.18 -0.04 2.12 2.08 1d3bG1 VAL 27 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 1d3bG1 VAL 27 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.72 1d3bG1 TYR 28 H 0.09 0.88 0.32 -0.55 8.29 9.03 1d3bG1 TYR 28 HA -0.09 0.23 1.12 -0.75 4.56 5.06 1d3bG1 TYR 28 HB2 -0.06 -0.00 0.11 -0.04 3.06 3.06 1d3bG1 TYR 28 HB3 -0.05 0.01 -0.12 -0.04 2.98 2.78 1d3bG1 TYR 28 HD2 -0.06 0.05 -0.21 -0.04 7.15 6.88 1d3bG1 TYR 28 HE2 -0.01 -0.03 -0.15 -0.04 6.85 6.62 1d3bG1 ARG 29 H -0.01 0.74 0.33 -0.55 8.46 8.96 1d3bG1 ARG 29 HA 0.04 0.36 1.24 -0.75 4.34 5.23 1d3bG1 ARG 29 HB2 -0.00 -0.05 -0.04 -0.04 1.90 1.77 1d3bG1 ARG 29 HB3 -0.01 -0.00 0.17 -0.04 1.80 1.91 1d3bG1 ARG 29 HG2 0.01 -0.03 -0.23 -0.04 1.67 1.39 1d3bG1 ARG 29 HG3 0.02 0.15 -0.02 -0.04 1.67 1.79 1d3bG1 ARG 29 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 1d3bG1 ARG 29 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.10 1d3bG1 GLY 30 H 0.04 0.67 0.37 -0.55 8.43 8.96 1d3bG1 GLY 30 HA2 0.03 0.09 0.45 -0.51 4.01 4.06 1d3bG1 GLY 30 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 1d3bG1 LYS 31 H 0.02 0.54 0.22 -0.55 8.42 8.65 1d3bG1 LYS 31 HA 0.03 0.15 0.46 -0.75 4.32 4.21 1d3bG1 LYS 31 HB2 0.01 -0.00 -0.01 -0.04 1.87 1.83 1d3bG1 LYS 31 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 1d3bG1 LYS 31 HG2 0.01 -0.06 -0.49 -0.04 1.46 0.88 1d3bG1 LYS 31 HG3 -0.00 0.08 -0.34 -0.04 1.46 1.16 1d3bG1 LYS 31 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.59 1d3bG1 LYS 31 HD3 -0.00 -0.07 -0.06 -0.04 1.68 1.50 1d3bG1 LYS 31 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.82 1d3bG1 LYS 31 HE3 -0.05 0.13 0.03 -0.04 2.99 3.06 1d3bG1 LEU 32 H 0.05 0.74 0.33 -0.55 8.37 8.94 1d3bG1 LEU 32 HA 0.03 0.05 0.62 -0.75 4.35 4.31 1d3bG1 LEU 32 HB2 0.05 -0.01 0.05 -0.04 1.64 1.68 1d3bG1 LEU 32 HB3 0.07 0.21 0.17 -0.04 1.64 2.04 1d3bG1 LEU 32 HG 0.06 -0.08 -0.46 -0.04 1.64 1.11 1d3bG1 LEU 32 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 1d3bG1 LEU 32 HD23 0.06 -0.01 -0.30 -0.04 0.89 0.60 1d3bG1 ILE 33 H 0.04 0.65 0.40 -0.55 8.25 8.78 1d3bG1 ILE 33 HA 0.02 0.10 0.62 -0.75 4.18 4.16 1d3bG1 ILE 33 HB 0.03 -0.02 0.04 -0.04 1.89 1.91 1d3bG1 ILE 33 HG12 0.02 0.02 -0.18 -0.04 1.49 1.31 1d3bG1 ILE 33 HG13 0.02 -0.03 -0.12 -0.04 1.21 1.03 1d3bG1 ILE 33 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1d3bG1 ILE 33 HD13 0.01 0.00 -0.20 -0.04 0.88 0.65 1d3bG1 GLU 34 H 0.05 0.31 0.26 -0.55 8.60 8.69 1d3bG1 GLU 34 HA 0.08 0.14 0.65 -0.75 4.29 4.40 1d3bG1 GLU 34 HB2 0.04 0.17 -0.18 -0.04 2.09 2.08 1d3bG1 GLU 34 HB3 0.05 -0.11 -0.09 -0.04 1.99 1.81 1d3bG1 GLU 34 HG2 0.09 -0.05 -0.55 -0.04 2.34 1.79 1d3bG1 GLU 34 HG3 0.06 0.08 -0.11 -0.04 2.34 2.32 1d3bG1 ALA 35 H 0.17 0.26 0.15 -0.55 8.40 8.43 1d3bG1 ALA 35 HA 0.05 0.22 0.91 -0.75 4.34 4.76 1d3bG1 ALA 35 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 1d3bG1 GLU 36 H 0.06 0.57 0.21 -0.55 8.60 8.89 1d3bG1 GLU 36 HA 0.13 0.21 0.73 -0.75 4.29 4.61 1d3bG1 GLU 36 HB2 0.06 -0.17 0.13 -0.04 2.09 2.07 1d3bG1 GLU 36 HB3 0.07 -0.08 0.18 -0.04 1.99 2.12 1d3bG1 GLU 36 HG2 0.09 0.05 -0.01 -0.04 2.34 2.43 1d3bG1 GLU 36 HG3 0.14 0.10 -0.10 -0.04 2.34 2.43 1d3bG1 ASP 37 H 0.07 0.18 0.15 -0.55 8.40 8.26 1d3bG1 ASP 37 HA 0.02 0.17 0.39 -0.75 4.63 4.46 1d3bG1 ASP 37 HB2 0.04 -0.02 0.09 -0.04 2.71 2.78 1d3bG1 ASP 37 HB3 0.03 0.04 0.08 -0.04 2.70 2.82 1d3bG1 ASN 38 H 0.02 0.01 -0.27 -0.55 8.53 7.74 1d3bG1 ASN 38 HA -0.01 0.24 0.72 -0.75 4.76 4.96 1d3bG1 ASN 38 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 1d3bG1 ASN 38 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 1d3bG1 ASN 38 HD21 0.03 0.02 -0.00 -0.04 7.03 7.04 1d3bG1 ASN 38 HD22 0.01 0.08 0.01 -0.04 7.74 7.79 1d3bG1 MET 39 H -0.03 0.39 -0.42 -0.55 8.47 7.86 1d3bG1 MET 39 HA -0.06 0.17 0.20 -0.75 4.52 4.08 1d3bG1 MET 39 HB2 -0.05 0.17 0.08 -0.04 2.15 2.31 1d3bG1 MET 39 HB3 -0.05 0.00 0.13 -0.04 2.03 2.07 1d3bG1 MET 39 HG2 -0.08 0.03 -0.09 -0.04 2.63 2.45 1d3bG1 MET 39 HG3 -0.05 -0.00 -0.39 -0.04 2.56 2.08 1d3bG1 MET 39 HE3 -0.04 -0.02 -0.11 -0.04 2.10 1.89 1d3bG1 ASN 40 H -0.04 -0.07 -0.24 -0.55 8.53 7.63 1d3bG1 ASN 40 HA -0.24 0.05 0.66 -0.75 4.76 4.48 1d3bG1 ASN 40 HB2 -0.01 -0.08 0.09 -0.04 2.88 2.84 1d3bG1 ASN 40 HB3 -0.57 0.11 -0.08 -0.04 2.79 2.21 1d3bG1 ASN 40 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1d3bG1 ASN 40 HD22 0.12 0.06 -0.04 -0.04 7.74 7.84 1d3bG1 CYS 41 H -0.24 0.76 0.34 -0.55 8.50 8.82 1d3bG1 CYS 41 HA 0.01 0.28 1.16 -0.75 4.58 5.28 1d3bG1 CYS 41 HB2 -0.09 -0.04 0.08 -0.04 2.97 2.88 1d3bG1 CYS 41 HB3 -0.02 0.04 -0.17 -0.04 2.97 2.78 1d3bG1 GLN 42 H 0.08 0.72 0.37 -0.55 8.47 9.10 1d3bG1 GLN 42 HA 0.17 0.19 0.92 -0.75 4.36 4.88 1d3bG1 GLN 42 HB2 0.08 -0.06 0.23 -0.04 2.15 2.36 1d3bG1 GLN 42 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 1d3bG1 GLN 42 HG2 0.30 -0.05 -0.11 -0.04 2.40 2.50 1d3bG1 GLN 42 HG3 0.06 0.00 -0.03 -0.04 2.39 2.38 1d3bG1 GLN 42 HE21 -0.29 -0.01 -0.08 -0.04 6.97 6.55 1d3bG1 GLN 42 HE22 -0.34 -0.02 -0.08 -0.04 7.69 7.21 1d3bG1 MET 43 H 0.04 0.61 0.39 -0.55 8.47 8.97 1d3bG1 MET 43 HA 0.03 0.25 1.12 -0.75 4.52 5.17 1d3bG1 MET 43 HB2 0.01 -0.10 -0.14 -0.04 2.15 1.88 1d3bG1 MET 43 HB3 0.03 0.07 -0.23 -0.04 2.03 1.86 1d3bG1 MET 43 HG2 0.02 0.05 -0.29 -0.04 2.63 2.37 1d3bG1 MET 43 HG3 -0.01 -0.10 -0.61 -0.04 2.56 1.80 1d3bG1 MET 43 HE3 0.05 0.06 -0.34 -0.04 2.10 1.84 1d3bG1 SER 44 H 0.03 0.64 0.30 -0.55 8.46 8.88 1d3bG1 SER 44 HA 0.03 0.20 1.14 -0.75 4.49 5.10 1d3bG1 SER 44 HB2 0.02 0.06 0.19 -0.04 3.95 4.17 1d3bG1 SER 44 HB3 0.02 -0.06 -0.09 -0.04 3.93 3.75 1d3bG1 ASN 45 H 0.02 0.76 0.38 -0.55 8.53 9.15 1d3bG1 ASN 45 HA 0.02 0.01 0.43 -0.75 4.76 4.47 1d3bG1 ASN 45 HB2 0.01 0.06 -0.03 -0.04 2.88 2.89 1d3bG1 ASN 45 HB3 0.01 -0.00 0.24 -0.04 2.79 3.00 1d3bG1 ASN 45 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1d3bG1 ASN 45 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1d3bG1 ILE 46 H 0.04 0.44 0.04 -0.55 8.25 8.22 1d3bG1 ILE 46 HA 0.03 0.43 1.13 -0.75 4.18 5.01 1d3bG1 ILE 46 HB 0.09 0.04 -0.22 -0.04 1.89 1.76 1d3bG1 ILE 46 HG12 0.16 -0.05 -0.32 -0.04 1.49 1.24 1d3bG1 ILE 46 HG13 0.08 0.08 -0.10 -0.04 1.21 1.23 1d3bG1 ILE 46 HG23 0.06 -0.04 -0.54 -0.04 0.93 0.37 1d3bG1 ILE 46 HD13 0.10 -0.01 -0.53 -0.04 0.88 0.40 1d3bG1 THR 47 H -0.00 0.74 0.42 -0.55 8.28 8.89 1d3bG1 THR 47 HA -0.04 0.21 0.97 -0.75 4.39 4.77 1d3bG1 THR 47 HB -0.04 -0.03 0.20 -0.04 4.32 4.41 1d3bG1 THR 47 HG23 -0.06 -0.00 -0.06 -0.04 1.22 1.06 1d3bG1 VAL 48 H -0.18 0.75 0.36 -0.55 8.24 8.63 1d3bG1 VAL 48 HA -0.48 0.40 1.21 -0.75 4.13 4.51 1d3bG1 VAL 48 HB -0.67 -0.04 -0.09 -0.04 2.12 1.28 1d3bG1 VAL 48 HG13 -0.32 -0.02 -0.13 -0.04 0.97 0.46 1d3bG1 VAL 48 HG23 -1.38 -0.01 -0.24 -0.04 0.95 -0.72 1d3bG1 THR 49 H -0.43 0.67 0.33 -0.55 8.28 8.30 1d3bG1 THR 49 HA -0.22 0.27 0.97 -0.75 4.39 4.65 1d3bG1 THR 49 HB -0.15 -0.07 0.19 -0.04 4.32 4.26 1d3bG1 THR 49 HG23 -0.06 0.07 -0.11 -0.04 1.22 1.07 1d3bG1 TYR 50 H -0.11 0.79 0.15 -0.55 8.29 8.57 1d3bG1 TYR 50 HA -0.09 0.06 0.57 -0.75 4.56 4.35 1d3bG1 TYR 50 HB2 -0.04 -0.03 0.08 -0.04 3.06 3.02 1d3bG1 TYR 50 HB3 -0.04 -0.09 0.13 -0.04 2.98 2.94 1d3bG1 TYR 50 HD2 -0.05 0.02 -0.09 -0.04 7.15 6.99 1d3bG1 TYR 50 HE2 -0.01 0.00 -0.12 -0.04 6.85 6.68 1d3bG1 ARG 51 H 0.14 0.11 0.12 -0.55 8.46 8.27 1d3bG1 ARG 51 HA 0.02 0.23 0.34 -0.75 4.34 4.18 1d3bG1 ARG 51 HB2 0.06 -0.02 0.15 -0.04 1.90 2.04 1d3bG1 ARG 51 HB3 0.04 -0.07 0.05 -0.04 1.80 1.77 1d3bG1 ARG 51 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 1d3bG1 ARG 51 HG3 0.02 0.13 0.10 -0.04 1.67 1.88 1d3bG1 ARG 51 HD2 0.02 -0.06 0.00 -0.04 3.22 3.13 1d3bG1 ARG 51 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 1d3bG1 ASP 52 H 0.06 -0.01 -0.21 -0.55 8.40 7.70 1d3bG1 ASP 52 HA 0.02 0.20 0.60 -0.75 4.63 4.70 1d3bG1 ASP 52 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1d3bG1 ASP 52 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 1d3bG1 GLY 53 H 0.03 0.59 -0.57 -0.55 8.43 7.93 1d3bG1 GLY 53 HA2 -0.00 0.08 0.23 -0.51 4.01 3.82 1d3bG1 GLY 53 HA3 0.01 0.09 0.51 -0.51 4.01 4.11 1d3bG1 ARG 54 H 0.08 -0.09 -0.35 -0.55 8.46 7.54 1d3bG1 ARG 54 HA 0.04 0.12 0.44 -0.75 4.34 4.18 1d3bG1 ARG 54 HB2 0.06 0.02 0.02 -0.04 1.90 1.96 1d3bG1 ARG 54 HB3 0.19 -0.12 0.02 -0.04 1.80 1.84 1d3bG1 ARG 54 HG2 0.12 0.10 -0.22 -0.04 1.67 1.63 1d3bG1 ARG 54 HG3 0.05 0.03 0.06 -0.04 1.67 1.76 1d3bG1 ARG 54 HD2 0.03 0.03 -0.03 -0.04 3.22 3.21 1d3bG1 ARG 54 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 1d3bG1 VAL 55 H 0.02 0.16 0.25 -0.55 8.24 8.12 1d3bG1 VAL 55 HA -0.09 0.34 1.17 -0.75 4.13 4.80 1d3bG1 VAL 55 HB -0.01 -0.06 0.18 -0.04 2.12 2.19 1d3bG1 VAL 55 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.79 1d3bG1 VAL 55 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.89 1d3bG1 ALA 56 H -0.12 0.66 0.41 -0.55 8.40 8.80 1d3bG1 ALA 56 HA 0.02 0.20 0.81 -0.75 4.34 4.62 1d3bG1 ALA 56 HB3 0.12 -0.01 0.02 -0.04 1.41 1.50 1d3bG1 GLN 57 H 0.02 0.22 0.22 -0.55 8.47 8.38 1d3bG1 GLN 57 HA -0.01 0.37 1.16 -0.75 4.36 5.13 1d3bG1 GLN 57 HB2 0.01 -0.07 0.09 -0.04 2.15 2.14 1d3bG1 GLN 57 HB3 0.01 0.03 0.00 -0.04 2.02 2.03 1d3bG1 GLN 57 HG2 -0.01 0.12 -0.00 -0.04 2.40 2.47 1d3bG1 GLN 57 HG3 -0.01 -0.09 -0.28 -0.04 2.39 1.97 1d3bG1 GLN 57 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 1d3bG1 GLN 57 HE22 -0.00 0.05 -0.08 -0.04 7.69 7.61 1d3bG1 LEU 58 H 0.03 0.63 0.22 -0.55 8.37 8.70 1d3bG1 LEU 58 HA 0.05 0.15 0.83 -0.75 4.35 4.62 1d3bG1 LEU 58 HB2 0.10 -0.02 -0.12 -0.04 1.64 1.56 1d3bG1 LEU 58 HB3 0.08 0.04 -0.05 -0.04 1.64 1.66 1d3bG1 LEU 58 HG 0.09 -0.04 -0.44 -0.04 1.64 1.21 1d3bG1 LEU 58 HD13 0.22 0.00 -0.12 -0.04 0.93 0.99 1d3bG1 LEU 58 HD23 0.09 0.04 0.03 -0.04 0.89 1.01 1d3bG1 GLU 59 H 0.03 0.18 0.15 -0.55 8.60 8.42 1d3bG1 GLU 59 HA 0.02 0.06 0.57 -0.75 4.29 4.19 1d3bG1 GLU 59 HB2 0.02 -0.00 0.18 -0.04 2.09 2.25 1d3bG1 GLU 59 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 1d3bG1 GLU 59 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 1d3bG1 GLU 59 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 1d3bG1 GLN 60 H 0.04 0.17 0.02 -0.55 8.47 8.15 1d3bG1 GLN 60 HA 0.03 0.33 0.92 -0.75 4.36 4.89 1d3bG1 GLN 60 HB2 0.02 0.03 -0.16 -0.04 2.15 1.99 1d3bG1 GLN 60 HB3 0.02 -0.07 0.05 -0.04 2.02 1.98 1d3bG1 GLN 60 HG2 0.01 -0.05 -0.09 -0.04 2.40 2.24 1d3bG1 GLN 60 HG3 0.03 0.03 -0.20 -0.04 2.39 2.21 1d3bG1 GLN 60 HE21 0.03 -0.08 -0.13 -0.04 6.97 6.75 1d3bG1 GLN 60 HE22 0.04 0.05 0.10 -0.04 7.69 7.84 1d3bG1 VAL 61 H 0.04 0.62 0.29 -0.55 8.24 8.64 1d3bG1 VAL 61 HA 0.04 0.18 0.80 -0.75 4.13 4.40 1d3bG1 VAL 61 HB -0.12 0.01 -0.10 -0.04 2.12 1.86 1d3bG1 VAL 61 HG13 0.14 -0.01 -0.26 -0.04 0.97 0.80 1d3bG1 VAL 61 HG23 -0.06 0.00 -0.24 -0.04 0.95 0.60 1d3bG1 TYR 62 H 0.08 0.21 0.08 -0.55 8.29 8.11 1d3bG1 TYR 62 HA -0.06 0.35 0.98 -0.75 4.56 5.07 1d3bG1 TYR 62 HB2 -0.03 -0.00 -0.04 -0.04 3.06 2.95 1d3bG1 TYR 62 HB3 -0.04 -0.02 0.14 -0.04 2.98 3.02 1d3bG1 TYR 62 HD2 -0.02 0.03 -0.16 -0.04 7.15 6.96 1d3bG1 TYR 62 HE2 -0.01 0.01 -0.17 -0.04 6.85 6.64 1d3bG1 ILE 63 H -0.21 0.75 0.21 -0.55 8.25 8.45 1d3bG1 ILE 63 HA -0.26 0.12 0.82 -0.75 4.18 4.11 1d3bG1 ILE 63 HB -0.21 0.02 0.07 -0.04 1.89 1.73 1d3bG1 ILE 63 HG12 -0.32 0.02 -0.25 -0.04 1.49 0.90 1d3bG1 ILE 63 HG13 -0.50 0.04 -0.15 -0.04 1.21 0.56 1d3bG1 ILE 63 HG23 -0.20 0.02 -0.20 -0.04 0.93 0.51 1d3bG1 ILE 63 HD13 -0.78 0.02 -0.26 -0.04 0.88 -0.19 1d3bG1 ARG 64 H -0.22 0.17 0.09 -0.55 8.46 7.96 1d3bG1 ARG 64 HA -0.33 0.02 0.61 -0.75 4.34 3.89 1d3bG1 ARG 64 HB2 -0.12 0.03 0.06 -0.04 1.90 1.83 1d3bG1 ARG 64 HB3 -0.12 -0.04 0.03 -0.04 1.80 1.63 1d3bG1 ARG 64 HG2 -0.27 0.00 -0.06 -0.04 1.67 1.30 1d3bG1 ARG 64 HG3 -0.30 0.02 -0.10 -0.04 1.67 1.24 1d3bG1 ARG 64 HD2 -0.04 0.02 -0.00 -0.04 3.22 3.15 1d3bG1 ARG 64 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 1d3bG1 GLY 65 H -0.14 0.07 -0.04 -0.55 8.43 7.78 1d3bG1 GLY 65 HA2 -0.08 0.17 0.24 -0.51 4.01 3.84 1d3bG1 GLY 65 HA3 -0.07 0.27 0.23 -0.51 4.01 3.93 1d3bG1 CYS 66 H -0.06 0.00 -0.24 -0.55 8.50 7.65 1d3bG1 CYS 66 HA -0.03 0.18 0.45 -0.75 4.58 4.43 1d3bG1 CYS 66 HB2 -0.02 0.05 0.11 -0.04 2.97 3.08 1d3bG1 CYS 66 HB3 -0.03 -0.01 0.07 -0.04 2.97 2.97 1d3bG1 LYS 67 H -0.07 0.59 -0.51 -0.55 8.42 7.88 1d3bG1 LYS 67 HA -0.03 0.15 0.77 -0.75 4.32 4.45 1d3bG1 LYS 67 HB2 -0.09 0.14 0.03 -0.04 1.87 1.91 1d3bG1 LYS 67 HB3 -0.04 -0.11 0.12 -0.04 1.79 1.72 1d3bG1 LYS 67 HG2 -0.06 -0.10 -0.14 -0.04 1.46 1.12 1d3bG1 LYS 67 HG3 -0.06 -0.05 0.01 -0.04 1.46 1.33 1d3bG1 LYS 67 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.61 1d3bG1 LYS 67 HD3 -0.02 0.14 -0.15 -0.04 1.68 1.61 1d3bG1 LYS 67 HE2 -0.03 -0.05 -0.09 -0.04 2.99 2.78 1d3bG1 LYS 67 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1d3bG1 ILE 68 H -0.05 0.43 -0.17 -0.55 8.25 7.91 1d3bG1 ILE 68 HA -0.07 0.02 0.77 -0.75 4.18 4.14 1d3bG1 ILE 68 HB -0.05 0.17 0.09 -0.04 1.89 2.06 1d3bG1 ILE 68 HG12 -0.09 -0.05 -0.23 -0.04 1.49 1.08 1d3bG1 ILE 68 HG13 -0.10 0.03 -0.26 -0.04 1.21 0.84 1d3bG1 ILE 68 HG23 -0.05 0.02 -0.33 -0.04 0.93 0.52 1d3bG1 ILE 68 HD13 -0.08 -0.01 -0.16 -0.04 0.88 0.59 1d3bG1 ARG 69 H -0.12 0.71 0.45 -0.55 8.46 8.95 1d3bG1 ARG 69 HA 0.02 0.09 0.61 -0.75 4.34 4.30 1d3bG1 ARG 69 HB2 -0.04 -0.05 -0.26 -0.04 1.90 1.51 1d3bG1 ARG 69 HB3 -0.20 0.05 -0.02 -0.04 1.80 1.59 1d3bG1 ARG 69 HG2 0.27 -0.01 -0.15 -0.04 1.67 1.74 1d3bG1 ARG 69 HG3 0.08 -0.02 0.01 -0.04 1.67 1.70 1d3bG1 ARG 69 HD2 0.03 0.00 -0.09 -0.04 3.22 3.12 1d3bG1 ARG 69 HD3 0.20 -0.03 -0.06 -0.04 3.22 3.29 1d3bG1 PHE 70 H -0.29 0.41 0.29 -0.55 8.34 8.20 1d3bG1 PHE 70 HA -0.01 0.13 0.45 -0.75 4.62 4.43 1d3bG1 PHE 70 HB2 -0.01 0.02 0.09 -0.04 3.15 3.22 1d3bG1 PHE 70 HB3 -0.01 0.15 -0.12 -0.04 3.06 3.04 1d3bG1 PHE 70 HD2 -0.00 0.04 -0.43 -0.04 7.28 6.84 1d3bG1 PHE 70 HE2 0.00 0.00 -0.13 -0.04 7.38 7.21 1d3bG1 PHE 70 HZ -0.00 0.01 -0.09 -0.04 7.32 7.20 1d3bG1 LEU 71 H 0.20 0.22 0.17 -0.55 8.37 8.42 1d3bG1 LEU 71 HA 0.08 0.30 1.28 -0.75 4.35 5.26 1d3bG1 LEU 71 HB2 0.05 -0.05 -0.01 -0.04 1.64 1.59 1d3bG1 LEU 71 HB3 0.05 0.08 -0.08 -0.04 1.64 1.65 1d3bG1 LEU 71 HG -0.01 -0.01 -0.18 -0.04 1.64 1.40 1d3bG1 LEU 71 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1d3bG1 LEU 71 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.71 1d3bG1 ILE 72 H 0.12 0.73 0.35 -0.55 8.25 8.90 1d3bG1 ILE 72 HA 0.09 0.15 0.89 -0.75 4.18 4.55 1d3bG1 ILE 72 HB 0.10 -0.11 0.20 -0.04 1.89 2.03 1d3bG1 ILE 72 HG12 0.10 0.05 -0.07 -0.04 1.49 1.53 1d3bG1 ILE 72 HG13 0.41 -0.05 -0.18 -0.04 1.21 1.34 1d3bG1 ILE 72 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 1d3bG1 ILE 72 HD13 0.16 -0.00 -0.05 -0.04 0.88 0.94 1d3bG1 LEU 73 H 0.02 0.16 0.09 -0.55 8.37 8.10 1d3bG1 LEU 73 HA 0.02 0.20 0.87 -0.75 4.35 4.69 1d3bG1 LEU 73 HB2 -0.00 -0.01 -0.02 -0.04 1.64 1.57 1d3bG1 LEU 73 HB3 -0.01 0.11 0.05 -0.04 1.64 1.75 1d3bG1 LEU 73 HG 0.03 -0.05 -0.27 -0.04 1.64 1.30 1d3bG1 LEU 73 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.74 1d3bG1 LEU 73 HD23 0.02 0.02 -0.17 -0.04 0.89 0.72 1d3bG1 PRO 74 HA -0.01 -0.01 0.43 -0.51 4.44 4.34 1d3bG1 PRO 74 HB2 -0.14 0.01 0.00 -0.04 2.28 2.11 1d3bG1 PRO 74 HB3 -0.03 0.02 0.13 -0.04 2.02 2.10 1d3bG1 PRO 74 HG2 -0.21 0.05 0.07 -0.04 2.03 1.89 1d3bG1 PRO 74 HG3 -0.13 0.06 0.08 -0.04 2.03 2.00 1d3bG1 PRO 74 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 1d3bG1 PRO 74 HD3 0.02 0.28 0.19 -0.04 3.65 4.10 1d3bG1 ASP 75 H -0.02 0.12 0.10 -0.55 8.40 8.05 1d3bG1 ASP 75 HA -0.02 0.00 0.18 -0.75 4.63 4.04 1d3bG1 ASP 75 HB2 -0.04 0.38 0.50 -0.04 2.71 3.52 1d3bG1 ASP 75 HB3 -0.02 -0.05 0.11 -0.04 2.70 2.69