============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 35 0.840 86.639 -1.833 5.390 -99.200 -91.000 TYR 43 0.840 75.564 5.772 -6.067 -99.200 -91.000 TYR 53 0.840 70.772 4.720 0.560 -99.200 -91.000 TYR 54 0.840 76.174 -3.834 -2.085 -99.200 -91.000 TYR 64 0.840 88.361 -0.253 -7.413 -99.200 -91.000 HIS 66 0.900 81.342 -3.148 -4.425 -99.200 -91.000 PHE 70 1.000 67.547 -0.315 6.281 -99.200 -91.000 TYR 85 0.840 81.578 -5.321 6.755 -99.200 -91.000 PHE 98 1.000 77.554 -8.184 0.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gd3A1 MET 1 HA -0.00 -0.07 0.14 -0.75 4.52 3.83 1gd3A1 MET 1 HB2 -0.01 -0.13 0.15 -0.04 2.15 2.12 1gd3A1 MET 1 HB3 -0.00 -0.04 0.07 -0.04 2.03 2.01 1gd3A1 MET 1 HG2 -0.01 -0.06 -0.03 -0.04 2.63 2.49 1gd3A1 MET 1 HG3 -0.01 0.28 -0.22 -0.04 2.56 2.56 1gd3A1 MET 1 HE3 -0.01 0.07 -0.02 -0.04 2.10 2.09 1gd3A1 ILE 2 H -0.01 0.01 0.10 -0.55 8.25 7.81 1gd3A1 ILE 2 HA -0.01 0.07 0.55 -0.75 4.18 4.04 1gd3A1 ILE 2 HB -0.01 0.03 0.12 -0.04 1.89 1.99 1gd3A1 ILE 2 HG12 -0.01 -0.11 0.13 -0.04 1.49 1.46 1gd3A1 ILE 2 HG13 -0.01 0.25 -0.17 -0.04 1.21 1.24 1gd3A1 ILE 2 HG23 -0.00 -0.03 0.05 -0.04 0.93 0.91 1gd3A1 ILE 2 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 1gd3A1 PRO 3 HA -0.01 0.12 0.39 -0.51 4.44 4.42 1gd3A1 PRO 3 HB2 -0.02 -0.00 0.03 -0.04 2.28 2.24 1gd3A1 PRO 3 HB3 -0.02 0.04 0.08 -0.04 2.02 2.09 1gd3A1 PRO 3 HG2 -0.01 0.03 -0.01 -0.04 2.03 1.99 1gd3A1 PRO 3 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1gd3A1 PRO 3 HD2 -0.01 0.05 0.21 -0.04 3.68 3.88 1gd3A1 PRO 3 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 1gd3A1 GLY 4 H -0.02 0.14 -0.00 -0.55 8.43 8.01 1gd3A1 GLY 4 HA2 -0.01 0.17 0.79 -0.51 4.01 4.44 1gd3A1 GLY 4 HA3 -0.01 0.00 0.35 -0.51 4.01 3.85 1gd3A1 GLY 5 H -0.02 0.31 0.04 -0.55 8.43 8.21 1gd3A1 GLY 5 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 1gd3A1 GLY 5 HA3 -0.03 0.12 0.60 -0.51 4.01 4.19 1gd3A1 LEU 6 H -0.05 0.05 0.15 -0.55 8.37 7.97 1gd3A1 LEU 6 HA -0.03 0.06 0.53 -0.75 4.35 4.16 1gd3A1 LEU 6 HB2 -0.10 0.01 0.12 -0.04 1.64 1.63 1gd3A1 LEU 6 HB3 -0.09 -0.00 0.13 -0.04 1.64 1.64 1gd3A1 LEU 6 HG -0.04 -0.10 -0.03 -0.04 1.64 1.43 1gd3A1 LEU 6 HD13 -0.20 0.01 -0.21 -0.04 0.93 0.49 1gd3A1 LEU 6 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1gd3A1 SER 7 H -0.04 0.06 0.17 -0.55 8.46 8.11 1gd3A1 SER 7 HA -0.04 0.11 0.47 -0.75 4.49 4.28 1gd3A1 SER 7 HB2 -0.05 -0.16 0.21 -0.04 3.95 3.92 1gd3A1 SER 7 HB3 -0.03 0.05 0.18 -0.04 3.93 4.08 1gd3A1 GLU 8 H -0.06 0.03 0.11 -0.55 8.60 8.14 1gd3A1 GLU 8 HA -0.06 0.13 0.43 -0.75 4.29 4.03 1gd3A1 GLU 8 HB2 -0.05 -0.00 0.17 -0.04 2.09 2.17 1gd3A1 GLU 8 HB3 -0.08 -0.03 0.16 -0.04 1.99 2.00 1gd3A1 GLU 8 HG2 -0.06 0.09 0.13 -0.04 2.34 2.46 1gd3A1 GLU 8 HG3 -0.04 0.03 0.07 -0.04 2.34 2.35 1gd3A1 ALA 9 H -0.09 0.14 0.09 -0.55 8.40 7.98 1gd3A1 ALA 9 HA -0.16 0.18 0.62 -0.75 4.34 4.23 1gd3A1 ALA 9 HB3 -0.09 0.03 -0.03 -0.04 1.41 1.27 1gd3A1 LYS 10 H -0.36 0.47 0.32 -0.55 8.42 8.29 1gd3A1 LYS 10 HA -0.11 0.19 0.97 -0.75 4.32 4.63 1gd3A1 LYS 10 HB2 -0.55 -0.02 0.08 -0.04 1.87 1.34 1gd3A1 LYS 10 HB3 -0.12 0.08 0.11 -0.04 1.79 1.82 1gd3A1 LYS 10 HG2 -0.11 0.10 -0.17 -0.04 1.46 1.24 1gd3A1 LYS 10 HG3 -0.15 -0.07 -0.08 -0.04 1.46 1.12 1gd3A1 LYS 10 HD2 -0.03 0.04 0.07 -0.04 1.69 1.73 1gd3A1 LYS 10 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1gd3A1 LYS 10 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1gd3A1 LYS 10 HE3 0.04 0.03 0.00 -0.04 2.99 3.02 1gd3A1 PRO 11 HA 0.05 0.34 0.67 -0.51 4.44 4.99 1gd3A1 PRO 11 HB2 0.07 0.03 -0.01 -0.04 2.28 2.33 1gd3A1 PRO 11 HB3 0.03 0.06 0.17 -0.04 2.02 2.24 1gd3A1 PRO 11 HG2 0.07 -0.03 0.01 -0.04 2.03 2.04 1gd3A1 PRO 11 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 1gd3A1 PRO 11 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 1gd3A1 PRO 11 HD3 -0.02 0.17 0.24 -0.04 3.65 4.00 1gd3A1 ALA 12 H 0.12 0.45 -0.38 -0.55 8.40 8.05 1gd3A1 ALA 12 HA 0.32 0.06 0.65 -0.75 4.34 4.62 1gd3A1 ALA 12 HB3 0.12 0.04 -0.39 -0.04 1.41 1.14 1gd3A1 THR 13 H 0.03 0.05 0.05 -0.55 8.28 7.86 1gd3A1 THR 13 HA 0.03 0.25 0.57 -0.75 4.39 4.49 1gd3A1 THR 13 HB -0.00 -0.23 0.12 -0.04 4.32 4.17 1gd3A1 THR 13 HG23 0.03 0.04 0.05 -0.04 1.22 1.30 1gd3A1 PRO 14 HA -0.01 0.16 0.44 -0.51 4.44 4.52 1gd3A1 PRO 14 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.28 1gd3A1 PRO 14 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 1gd3A1 PRO 14 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.09 1gd3A1 PRO 14 HG3 0.00 0.12 0.09 -0.04 2.03 2.21 1gd3A1 PRO 14 HD2 0.00 0.07 0.24 -0.04 3.68 3.96 1gd3A1 PRO 14 HD3 0.01 0.23 0.20 -0.04 3.65 4.05 1gd3A1 GLU 15 H -0.02 0.18 -0.07 -0.55 8.60 8.14 1gd3A1 GLU 15 HA -0.04 0.14 0.39 -0.75 4.29 4.03 1gd3A1 GLU 15 HB2 -0.03 0.10 0.07 -0.04 2.09 2.19 1gd3A1 GLU 15 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 1gd3A1 GLU 15 HG2 -0.08 -0.18 0.01 -0.04 2.34 2.05 1gd3A1 GLU 15 HG3 -0.08 0.05 -0.40 -0.04 2.34 1.87 1gd3A1 ILE 16 H -0.11 0.07 -0.25 -0.55 8.25 7.41 1gd3A1 ILE 16 HA -0.22 0.10 0.35 -0.75 4.18 3.66 1gd3A1 ILE 16 HB -0.20 0.00 0.03 -0.04 1.89 1.69 1gd3A1 ILE 16 HG12 -0.24 -0.09 0.04 -0.04 1.49 1.15 1gd3A1 ILE 16 HG13 -0.93 0.13 0.03 -0.04 1.21 0.39 1gd3A1 ILE 16 HG23 -0.60 0.02 -0.12 -0.04 0.93 0.19 1gd3A1 ILE 16 HD13 -0.54 0.03 -0.03 -0.04 0.88 0.29 1gd3A1 GLN 17 H -0.06 0.30 -0.58 -0.55 8.47 7.58 1gd3A1 GLN 17 HA -0.03 0.01 0.40 -0.75 4.36 3.99 1gd3A1 GLN 17 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 1gd3A1 GLN 17 HB3 -0.02 0.09 0.20 -0.04 2.02 2.25 1gd3A1 GLN 17 HG2 -0.01 -0.00 0.06 -0.04 2.40 2.40 1gd3A1 GLN 17 HG3 -0.02 0.06 -0.20 -0.04 2.39 2.20 1gd3A1 GLN 17 HE21 -0.01 0.03 0.05 -0.04 6.97 7.00 1gd3A1 GLN 17 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1gd3A1 GLU 18 H -0.06 0.29 -0.59 -0.55 8.60 7.69 1gd3A1 GLU 18 HA -0.03 0.05 0.52 -0.75 4.29 4.08 1gd3A1 GLU 18 HB2 -0.05 0.11 0.35 -0.04 2.09 2.46 1gd3A1 GLU 18 HB3 -0.05 -0.02 0.00 -0.04 1.99 1.88 1gd3A1 GLU 18 HG2 -0.03 -0.02 -0.00 -0.04 2.34 2.25 1gd3A1 GLU 18 HG3 -0.03 -0.02 -0.04 -0.04 2.34 2.21 1gd3A1 ILE 19 H -0.09 0.53 -0.06 -0.55 8.25 8.08 1gd3A1 ILE 19 HA -0.14 0.03 0.31 -0.75 4.18 3.63 1gd3A1 ILE 19 HB -0.13 0.16 0.24 -0.04 1.89 2.12 1gd3A1 ILE 19 HG12 -0.17 -0.00 0.02 -0.04 1.49 1.30 1gd3A1 ILE 19 HG13 -0.18 -0.04 -0.01 -0.04 1.21 0.94 1gd3A1 ILE 19 HG23 -0.11 -0.02 -0.15 -0.04 0.93 0.61 1gd3A1 ILE 19 HD13 -0.56 0.00 0.01 -0.04 0.88 0.29 1gd3A1 VAL 20 H -0.04 0.32 -0.52 -0.55 8.24 7.45 1gd3A1 VAL 20 HA 0.01 0.08 0.38 -0.75 4.13 3.84 1gd3A1 VAL 20 HB -0.01 0.17 0.08 -0.04 2.12 2.32 1gd3A1 VAL 20 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.77 1gd3A1 VAL 20 HG23 0.02 0.03 -0.06 -0.04 0.95 0.90 1gd3A1 ASP 21 H -0.02 0.41 -0.15 -0.55 8.40 8.09 1gd3A1 ASP 21 HA 0.00 -0.08 0.33 -0.75 4.63 4.13 1gd3A1 ASP 21 HB2 -0.02 0.06 0.35 -0.04 2.71 3.06 1gd3A1 ASP 21 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.66 1gd3A1 LYS 22 H -0.03 0.29 -1.17 -0.55 8.42 6.95 1gd3A1 LYS 22 HA -0.03 0.01 0.49 -0.75 4.32 4.03 1gd3A1 LYS 22 HB2 -0.07 0.01 0.06 -0.04 1.87 1.83 1gd3A1 LYS 22 HB3 -0.07 0.14 0.23 -0.04 1.79 2.05 1gd3A1 LYS 22 HG2 -0.08 -0.05 -0.02 -0.04 1.46 1.27 1gd3A1 LYS 22 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 1gd3A1 LYS 22 HD2 -0.09 -0.02 -0.06 -0.04 1.69 1.49 1gd3A1 LYS 22 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 1gd3A1 LYS 22 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1gd3A1 LYS 22 HE3 -0.04 0.06 -0.03 -0.04 2.99 2.94 1gd3A1 VAL 23 H -0.01 0.39 0.16 -0.55 8.24 8.23 1gd3A1 VAL 23 HA 0.01 0.16 0.87 -0.75 4.13 4.42 1gd3A1 VAL 23 HB 0.04 0.13 0.04 -0.04 2.12 2.29 1gd3A1 VAL 23 HG13 0.05 -0.03 -0.02 -0.04 0.97 0.93 1gd3A1 VAL 23 HG23 -0.02 0.03 -0.33 -0.04 0.95 0.59 1gd3A1 LYS 24 H 0.02 0.98 0.27 -0.55 8.42 9.13 1gd3A1 LYS 24 HA 0.08 0.00 0.56 -0.75 4.32 4.20 1gd3A1 LYS 24 HB2 0.05 -0.07 0.06 -0.04 1.87 1.88 1gd3A1 LYS 24 HB3 0.03 0.10 -0.40 -0.04 1.79 1.48 1gd3A1 LYS 24 HG2 0.14 -0.05 0.05 -0.04 1.46 1.56 1gd3A1 LYS 24 HG3 0.07 -0.02 -0.07 -0.04 1.46 1.39 1gd3A1 LYS 24 HD2 0.04 0.11 -0.36 -0.04 1.69 1.44 1gd3A1 LYS 24 HD3 0.08 -0.06 -0.33 -0.04 1.68 1.33 1gd3A1 LYS 24 HE2 0.10 -0.05 -0.05 -0.04 2.99 2.95 1gd3A1 LYS 24 HE3 0.03 0.07 -0.08 -0.04 2.99 2.97 1gd3A1 PRO 25 HA 0.00 0.06 0.42 -0.51 4.44 4.41 1gd3A1 PRO 25 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 1gd3A1 PRO 25 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1gd3A1 PRO 25 HG2 0.00 -0.04 -0.05 -0.04 2.03 1.90 1gd3A1 PRO 25 HG3 -0.00 0.37 0.12 -0.04 2.03 2.47 1gd3A1 PRO 25 HD2 0.01 -0.12 -0.71 -0.04 3.68 2.81 1gd3A1 PRO 25 HD3 0.01 0.04 0.04 -0.04 3.65 3.69 1gd3A1 GLN 26 H 0.01 0.22 -0.35 -0.55 8.47 7.80 1gd3A1 GLN 26 HA 0.00 0.07 0.32 -0.75 4.36 4.00 1gd3A1 GLN 26 HB2 0.01 0.06 0.12 -0.04 2.15 2.31 1gd3A1 GLN 26 HB3 0.03 0.06 0.03 -0.04 2.02 2.10 1gd3A1 GLN 26 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 1gd3A1 GLN 26 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 1gd3A1 GLN 26 HE21 0.03 -0.05 0.01 -0.04 6.97 6.92 1gd3A1 GLN 26 HE22 0.01 0.05 0.03 -0.04 7.69 7.75 1gd3A1 LEU 27 H 0.04 0.56 -0.33 -0.55 8.37 8.09 1gd3A1 LEU 27 HA 0.10 -0.04 0.37 -0.75 4.35 4.02 1gd3A1 LEU 27 HB2 0.11 0.17 0.21 -0.04 1.64 2.09 1gd3A1 LEU 27 HB3 0.06 0.18 0.30 -0.04 1.64 2.14 1gd3A1 LEU 27 HG 0.35 -0.06 0.03 -0.04 1.64 1.92 1gd3A1 LEU 27 HD13 0.26 -0.02 0.03 -0.04 0.93 1.15 1gd3A1 LEU 27 HD23 -0.38 -0.00 -0.23 -0.04 0.89 0.23 1gd3A1 GLU 28 H -0.02 0.69 -0.23 -0.55 8.60 8.49 1gd3A1 GLU 28 HA -0.27 0.23 0.47 -0.75 4.29 3.97 1gd3A1 GLU 28 HB2 -0.04 0.20 0.30 -0.04 2.09 2.51 1gd3A1 GLU 28 HB3 -0.09 -0.07 0.03 -0.04 1.99 1.82 1gd3A1 GLU 28 HG2 -0.28 -0.01 0.10 -0.04 2.34 2.12 1gd3A1 GLU 28 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 1gd3A1 GLU 29 H -0.03 0.54 -0.18 -0.55 8.60 8.39 1gd3A1 GLU 29 HA -0.04 0.02 0.49 -0.75 4.29 4.01 1gd3A1 GLU 29 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 1gd3A1 GLU 29 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 1gd3A1 GLU 29 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.38 1gd3A1 GLU 29 HG3 -0.02 -0.01 0.13 -0.04 2.34 2.40 1gd3A1 LYS 30 H -0.01 0.38 -0.73 -0.55 8.42 7.50 1gd3A1 LYS 30 HA 0.02 0.09 0.75 -0.75 4.32 4.42 1gd3A1 LYS 30 HB2 0.06 0.21 0.33 -0.04 1.87 2.43 1gd3A1 LYS 30 HB3 0.09 -0.09 0.06 -0.04 1.79 1.82 1gd3A1 LYS 30 HG2 0.03 0.01 -0.06 -0.04 1.46 1.40 1gd3A1 LYS 30 HG3 0.05 -0.12 -0.29 -0.04 1.46 1.07 1gd3A1 LYS 30 HD2 0.06 -0.07 -0.02 -0.04 1.69 1.63 1gd3A1 LYS 30 HD3 0.06 0.01 -0.01 -0.04 1.68 1.69 1gd3A1 LYS 30 HE2 0.03 0.04 0.01 -0.04 2.99 3.02 1gd3A1 LYS 30 HE3 0.03 -0.04 0.00 -0.04 2.99 2.95 1gd3A1 THR 31 H 0.02 0.46 0.14 -0.55 8.28 8.35 1gd3A1 THR 31 HA 0.04 0.17 0.70 -0.75 4.39 4.55 1gd3A1 THR 31 HB 0.04 0.00 0.12 -0.04 4.32 4.44 1gd3A1 THR 31 HG23 0.10 -0.00 0.09 -0.04 1.22 1.36 1gd3A1 ASN 32 H -0.02 0.13 -0.99 -0.55 8.53 7.11 1gd3A1 ASN 32 HA -0.05 0.04 0.25 -0.75 4.76 4.25 1gd3A1 ASN 32 HB2 -0.03 -0.06 0.11 -0.04 2.88 2.86 1gd3A1 ASN 32 HB3 -0.01 0.02 -0.15 -0.04 2.79 2.61 1gd3A1 ASN 32 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.87 1gd3A1 ASN 32 HD22 -0.03 -0.08 0.12 -0.04 7.74 7.71 1gd3A1 GLU 33 H -0.12 0.03 -0.64 -0.55 8.60 7.32 1gd3A1 GLU 33 HA -0.14 0.12 0.88 -0.75 4.29 4.40 1gd3A1 GLU 33 HB2 -0.11 0.10 -0.02 -0.04 2.09 2.01 1gd3A1 GLU 33 HB3 -0.41 -0.10 -0.03 -0.04 1.99 1.42 1gd3A1 GLU 33 HG2 -0.12 -0.09 -0.04 -0.04 2.34 2.05 1gd3A1 GLU 33 HG3 -0.19 0.03 0.06 -0.04 2.34 2.19 1gd3A1 THR 34 H -0.19 0.18 0.17 -0.55 8.28 7.89 1gd3A1 THR 34 HA -0.29 0.12 0.83 -0.75 4.39 4.30 1gd3A1 THR 34 HB -0.08 0.03 -0.07 -0.04 4.32 4.15 1gd3A1 THR 34 HG23 -0.07 -0.02 -0.02 -0.04 1.22 1.07 1gd3A1 TYR 35 H -0.08 0.01 0.12 -0.55 8.29 7.79 1gd3A1 TYR 35 HA -0.03 0.25 0.86 -0.75 4.56 4.88 1gd3A1 TYR 35 HB2 -0.04 -0.17 0.16 -0.04 3.06 2.97 1gd3A1 TYR 35 HB3 -0.03 0.06 -0.07 -0.04 2.98 2.90 1gd3A1 TYR 35 HD2 -0.06 0.00 -0.02 -0.04 7.15 7.04 1gd3A1 TYR 35 HE2 -0.14 -0.04 -0.09 -0.04 6.85 6.54 1gd3A1 GLY 36 H 0.11 -0.16 0.16 -0.55 8.43 8.00 1gd3A1 GLY 36 HA2 0.02 0.03 0.22 -0.51 4.01 3.78 1gd3A1 GLY 36 HA3 0.03 0.27 0.77 -0.51 4.01 4.57 1gd3A1 LYS 37 H 0.05 -0.16 0.15 -0.55 8.42 7.90 1gd3A1 LYS 37 HA 0.02 0.01 0.38 -0.75 4.32 3.97 1gd3A1 LYS 37 HB2 0.00 0.10 -0.63 -0.04 1.87 1.30 1gd3A1 LYS 37 HB3 -0.00 0.01 0.22 -0.04 1.79 1.98 1gd3A1 LYS 37 HG2 0.01 -0.06 0.02 -0.04 1.46 1.38 1gd3A1 LYS 37 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.39 1gd3A1 LYS 37 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 1gd3A1 LYS 37 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 1gd3A1 LYS 37 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1gd3A1 LYS 37 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.93 1gd3A1 LEU 38 H 0.02 0.00 0.04 -0.55 8.37 7.88 1gd3A1 LEU 38 HA -0.04 0.11 0.61 -0.75 4.35 4.27 1gd3A1 LEU 38 HB2 -0.07 0.08 -0.07 -0.04 1.64 1.53 1gd3A1 LEU 38 HB3 -0.07 0.03 -0.06 -0.04 1.64 1.49 1gd3A1 LEU 38 HG -0.13 0.02 -0.13 -0.04 1.64 1.37 1gd3A1 LEU 38 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 1gd3A1 LEU 38 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.67 1gd3A1 GLU 39 H -0.04 0.16 0.12 -0.55 8.60 8.29 1gd3A1 GLU 39 HA -0.01 0.20 0.89 -0.75 4.29 4.62 1gd3A1 GLU 39 HB2 -0.00 0.07 0.04 -0.04 2.09 2.16 1gd3A1 GLU 39 HB3 -0.02 0.04 -0.14 -0.04 1.99 1.83 1gd3A1 GLU 39 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.21 1gd3A1 GLU 39 HG3 -0.02 -0.19 0.02 -0.04 2.34 2.11 1gd3A1 ALA 40 H 0.01 0.14 0.12 -0.55 8.40 8.13 1gd3A1 ALA 40 HA 0.03 0.19 0.63 -0.75 4.34 4.43 1gd3A1 ALA 40 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 1gd3A1 VAL 41 H 0.07 0.85 0.54 -0.55 8.24 9.14 1gd3A1 VAL 41 HA 0.08 0.18 0.92 -0.75 4.13 4.55 1gd3A1 VAL 41 HB 0.13 0.05 0.06 -0.04 2.12 2.32 1gd3A1 VAL 41 HG13 0.08 -0.01 -0.00 -0.04 0.97 0.99 1gd3A1 VAL 41 HG23 0.19 0.00 -0.17 -0.04 0.95 0.94 1gd3A1 GLN 42 H 0.08 0.31 0.38 -0.55 8.47 8.70 1gd3A1 GLN 42 HA 0.11 0.07 0.70 -0.75 4.36 4.49 1gd3A1 GLN 42 HB2 0.01 -0.07 -0.05 -0.04 2.15 2.00 1gd3A1 GLN 42 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1gd3A1 GLN 42 HG2 0.01 0.10 0.05 -0.04 2.40 2.52 1gd3A1 GLN 42 HG3 -0.00 -0.17 -0.71 -0.04 2.39 1.47 1gd3A1 GLN 42 HE21 -0.11 -0.05 -0.12 -0.04 6.97 6.66 1gd3A1 GLN 42 HE22 -0.08 0.02 -0.08 -0.04 7.69 7.51 1gd3A1 TYR 43 H -0.10 0.67 0.35 -0.55 8.29 8.66 1gd3A1 TYR 43 HA 0.15 0.07 0.61 -0.75 4.56 4.64 1gd3A1 TYR 43 HB2 0.14 0.07 0.27 -0.04 3.06 3.51 1gd3A1 TYR 43 HB3 0.09 0.04 -0.33 -0.04 2.98 2.74 1gd3A1 TYR 43 HD2 0.09 0.07 -0.23 -0.04 7.15 7.04 1gd3A1 TYR 43 HE2 0.06 0.09 -0.03 -0.04 6.85 6.93 1gd3A1 LYS 44 H 0.45 0.47 0.34 -0.55 8.42 9.13 1gd3A1 LYS 44 HA -0.17 0.07 0.55 -0.75 4.32 4.01 1gd3A1 LYS 44 HB2 0.05 -0.04 0.06 -0.04 1.87 1.89 1gd3A1 LYS 44 HB3 -0.06 0.07 0.08 -0.04 1.79 1.84 1gd3A1 LYS 44 HG2 -0.09 0.21 -0.45 -0.04 1.46 1.09 1gd3A1 LYS 44 HG3 0.07 -0.06 -0.44 -0.04 1.46 0.98 1gd3A1 LYS 44 HD2 -0.26 -0.03 -0.14 -0.04 1.69 1.22 1gd3A1 LYS 44 HD3 -0.17 -0.09 -0.11 -0.04 1.68 1.27 1gd3A1 LYS 44 HE2 -0.11 0.02 -0.09 -0.04 2.99 2.77 1gd3A1 LYS 44 HE3 -0.13 0.02 0.08 -0.04 2.99 2.92 1gd3A1 THR 45 H 0.03 0.26 0.22 -0.55 8.28 8.24 1gd3A1 THR 45 HA -0.03 0.08 0.83 -0.75 4.39 4.51 1gd3A1 THR 45 HB -0.18 0.12 0.08 -0.04 4.32 4.29 1gd3A1 THR 45 HG23 -0.05 -0.02 -0.15 -0.04 1.22 0.96 1gd3A1 GLN 46 H -0.04 1.02 0.30 -0.55 8.47 9.21 1gd3A1 GLN 46 HA 0.02 0.19 0.88 -0.75 4.36 4.69 1gd3A1 GLN 46 HB2 0.09 0.02 -0.07 -0.04 2.15 2.16 1gd3A1 GLN 46 HB3 0.03 -0.16 0.12 -0.04 2.02 1.97 1gd3A1 GLN 46 HG2 0.09 0.02 -0.04 -0.04 2.40 2.42 1gd3A1 GLN 46 HG3 0.12 0.04 -0.06 -0.04 2.39 2.44 1gd3A1 GLN 46 HE21 0.01 0.11 0.01 -0.04 6.97 7.06 1gd3A1 GLN 46 HE22 0.03 0.00 -0.03 -0.04 7.69 7.65 1gd3A1 VAL 47 H 0.01 0.15 0.05 -0.55 8.24 7.90 1gd3A1 VAL 47 HA 0.01 0.11 0.62 -0.75 4.13 4.12 1gd3A1 VAL 47 HB -0.00 -0.07 -0.24 -0.04 2.12 1.77 1gd3A1 VAL 47 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1gd3A1 VAL 47 HG23 -0.00 0.08 0.10 -0.04 0.95 1.08 1gd3A1 VAL 48 H 0.04 0.18 -0.12 -0.55 8.24 7.80 1gd3A1 VAL 48 HA -0.01 0.25 0.72 -0.75 4.13 4.34 1gd3A1 VAL 48 HB -0.13 -0.05 -0.02 -0.04 2.12 1.87 1gd3A1 VAL 48 HG13 -0.09 0.06 0.05 -0.04 0.97 0.95 1gd3A1 VAL 48 HG23 -0.07 0.09 -0.40 -0.04 0.95 0.53 1gd3A1 ALA 49 H -0.02 0.15 0.01 -0.55 8.40 7.99 1gd3A1 ALA 49 HA 0.07 0.17 0.53 -0.75 4.34 4.36 1gd3A1 ALA 49 HB3 0.08 0.01 0.12 -0.04 1.41 1.57 1gd3A1 GLY 50 H 0.14 0.30 -1.15 -0.55 8.43 7.17 1gd3A1 GLY 50 HA2 0.13 0.08 0.28 -0.51 4.01 4.00 1gd3A1 GLY 50 HA3 0.32 0.12 0.46 -0.51 4.01 4.39 1gd3A1 THR 51 H 0.45 0.35 0.01 -0.55 8.28 8.54 1gd3A1 THR 51 HA 0.09 0.02 0.61 -0.75 4.39 4.36 1gd3A1 THR 51 HB 0.14 0.06 0.09 -0.04 4.32 4.58 1gd3A1 THR 51 HG23 -0.31 0.00 -0.07 -0.04 1.22 0.80 1gd3A1 ASN 52 H 0.10 0.06 -0.05 -0.55 8.53 8.09 1gd3A1 ASN 52 HA 0.55 0.07 0.73 -0.75 4.76 5.36 1gd3A1 ASN 52 HB2 0.06 -0.08 0.04 -0.04 2.88 2.87 1gd3A1 ASN 52 HB3 0.11 0.08 0.01 -0.04 2.79 2.95 1gd3A1 ASN 52 HD21 -0.15 0.07 -0.04 -0.04 7.03 6.86 1gd3A1 ASN 52 HD22 -0.62 0.03 -0.08 -0.04 7.74 7.04 1gd3A1 TYR 53 H 0.52 0.12 0.04 -0.55 8.29 8.41 1gd3A1 TYR 53 HA 0.17 0.18 0.98 -0.75 4.56 5.14 1gd3A1 TYR 53 HB2 0.09 -0.04 0.08 -0.04 3.06 3.14 1gd3A1 TYR 53 HB3 0.12 0.02 0.06 -0.04 2.98 3.14 1gd3A1 TYR 53 HD2 0.10 -0.07 0.12 -0.04 7.15 7.25 1gd3A1 TYR 53 HE2 0.05 0.06 0.08 -0.04 6.85 7.00 1gd3A1 TYR 54 H 0.38 0.37 -0.03 -0.55 8.29 8.46 1gd3A1 TYR 54 HA 0.18 0.31 0.84 -0.75 4.56 5.14 1gd3A1 TYR 54 HB2 0.09 -0.08 -0.29 -0.04 3.06 2.74 1gd3A1 TYR 54 HB3 0.10 -0.04 -0.01 -0.04 2.98 2.99 1gd3A1 TYR 54 HD2 0.11 -0.06 -0.25 -0.04 7.15 6.91 1gd3A1 TYR 54 HE2 -0.11 0.02 -0.15 -0.04 6.85 6.58 1gd3A1 ILE 55 H 0.21 0.60 0.22 -0.55 8.25 8.73 1gd3A1 ILE 55 HA 0.31 0.17 1.13 -0.75 4.18 5.04 1gd3A1 ILE 55 HB 0.09 -0.07 0.08 -0.04 1.89 1.95 1gd3A1 ILE 55 HG12 0.15 -0.02 -0.24 -0.04 1.49 1.35 1gd3A1 ILE 55 HG13 0.04 0.02 -0.12 -0.04 1.21 1.10 1gd3A1 ILE 55 HG23 0.06 0.06 -0.13 -0.04 0.93 0.87 1gd3A1 ILE 55 HD13 0.13 -0.00 -0.21 -0.04 0.88 0.76 1gd3A1 LYS 56 H 0.17 0.83 0.33 -0.55 8.42 9.20 1gd3A1 LYS 56 HA -0.66 0.29 0.80 -0.75 4.32 3.99 1gd3A1 LYS 56 HB2 0.05 0.01 -0.03 -0.04 1.87 1.85 1gd3A1 LYS 56 HB3 -0.03 -0.19 0.22 -0.04 1.79 1.75 1gd3A1 LYS 56 HG2 -0.19 -0.10 -0.18 -0.04 1.46 0.95 1gd3A1 LYS 56 HG3 -0.98 0.22 0.06 -0.04 1.46 0.72 1gd3A1 LYS 56 HD2 0.06 0.07 -0.07 -0.04 1.69 1.71 1gd3A1 LYS 56 HD3 -0.06 -0.06 -0.08 -0.04 1.68 1.44 1gd3A1 LYS 56 HE2 -0.37 -0.06 -0.12 -0.04 2.99 2.39 1gd3A1 LYS 56 HE3 -0.70 0.02 -0.15 -0.04 2.99 2.12 1gd3A1 VAL 57 H -0.16 0.27 -0.02 -0.55 8.24 7.79 1gd3A1 VAL 57 HA 0.01 0.19 0.99 -0.75 4.13 4.56 1gd3A1 VAL 57 HB -0.09 0.08 -0.18 -0.04 2.12 1.88 1gd3A1 VAL 57 HG13 -0.02 -0.05 -0.65 -0.04 0.97 0.21 1gd3A1 VAL 57 HG23 -0.06 -0.02 -0.22 -0.04 0.95 0.61 1gd3A1 ARG 58 H -0.01 0.93 0.41 -0.55 8.46 9.24 1gd3A1 ARG 58 HA -0.39 0.26 0.64 -0.75 4.34 4.10 1gd3A1 ARG 58 HB2 -0.23 0.08 0.06 -0.04 1.90 1.77 1gd3A1 ARG 58 HB3 -0.08 -0.01 0.18 -0.04 1.80 1.85 1gd3A1 ARG 58 HG2 -0.18 -0.16 -0.12 -0.04 1.67 1.18 1gd3A1 ARG 58 HG3 -0.42 0.06 0.05 -0.04 1.67 1.31 1gd3A1 ARG 58 HD2 -0.08 0.10 0.01 -0.04 3.22 3.20 1gd3A1 ARG 58 HD3 -0.11 -0.15 0.12 -0.04 3.22 3.04 1gd3A1 ALA 59 H -0.35 0.42 -0.10 -0.55 8.40 7.82 1gd3A1 ALA 59 HA -0.09 0.16 0.44 -0.75 4.34 4.10 1gd3A1 ALA 59 HB3 -0.09 0.02 -0.29 -0.04 1.41 1.01 1gd3A1 GLY 60 H -0.11 0.05 0.08 -0.55 8.43 7.91 1gd3A1 GLY 60 HA2 -0.05 0.14 0.31 -0.51 4.01 3.89 1gd3A1 GLY 60 HA3 -0.06 0.28 1.01 -0.51 4.01 4.73 1gd3A1 ASP 61 H -0.11 -0.07 0.16 -0.55 8.40 7.83 1gd3A1 ASP 61 HA -0.09 0.02 0.33 -0.75 4.63 4.14 1gd3A1 ASP 61 HB2 -0.05 0.33 -0.08 -0.04 2.71 2.86 1gd3A1 ASP 61 HB3 -0.04 0.01 0.19 -0.04 2.70 2.82 1gd3A1 ASN 62 H -0.20 -0.27 -0.71 -0.55 8.53 6.80 1gd3A1 ASN 62 HA -0.12 0.11 0.52 -0.75 4.76 4.52 1gd3A1 ASN 62 HB2 -0.07 0.13 -0.30 -0.04 2.88 2.60 1gd3A1 ASN 62 HB3 -0.05 -0.02 -0.12 -0.04 2.79 2.56 1gd3A1 ASN 62 HD21 0.01 -0.06 0.12 -0.04 7.03 7.06 1gd3A1 ASN 62 HD22 0.00 -0.04 0.07 -0.04 7.74 7.73 1gd3A1 LYS 63 H -0.20 -0.07 -0.23 -0.55 8.42 7.37 1gd3A1 LYS 63 HA -0.05 0.20 0.58 -0.75 4.32 4.30 1gd3A1 LYS 63 HB2 -0.10 0.03 0.05 -0.04 1.87 1.81 1gd3A1 LYS 63 HB3 -0.03 0.03 0.17 -0.04 1.79 1.92 1gd3A1 LYS 63 HG2 -0.05 -0.07 -0.09 -0.04 1.46 1.21 1gd3A1 LYS 63 HG3 -0.08 0.12 0.05 -0.04 1.46 1.51 1gd3A1 LYS 63 HD2 -0.02 0.06 0.11 -0.04 1.69 1.80 1gd3A1 LYS 63 HD3 -0.01 -0.02 0.09 -0.04 1.68 1.70 1gd3A1 LYS 63 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1gd3A1 LYS 63 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1gd3A1 TYR 64 H 0.06 0.26 0.11 -0.55 8.29 8.16 1gd3A1 TYR 64 HA -0.07 0.06 0.85 -0.75 4.56 4.65 1gd3A1 TYR 64 HB2 -0.03 0.01 -0.25 -0.04 3.06 2.75 1gd3A1 TYR 64 HB3 -0.10 0.03 -0.05 -0.04 2.98 2.82 1gd3A1 TYR 64 HD2 -0.05 -0.01 -0.34 -0.04 7.15 6.71 1gd3A1 TYR 64 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.65 1gd3A1 LEU 65 H 0.02 0.38 0.30 -0.55 8.37 8.52 1gd3A1 LEU 65 HA -0.02 0.39 0.58 -0.75 4.35 4.55 1gd3A1 LEU 65 HB2 -0.16 0.06 -0.20 -0.04 1.64 1.30 1gd3A1 LEU 65 HB3 -0.23 -0.12 0.06 -0.04 1.64 1.31 1gd3A1 LEU 65 HG -0.16 0.13 0.13 -0.04 1.64 1.70 1gd3A1 LEU 65 HD13 -0.14 -0.08 -0.50 -0.04 0.93 0.17 1gd3A1 LEU 65 HD23 -1.02 0.00 0.09 -0.04 0.89 -0.08 1gd3A1 HIS 66 H 0.02 0.33 0.09 -0.55 8.41 8.31 1gd3A1 HIS 66 HA 0.10 0.27 0.72 -0.75 4.63 4.97 1gd3A1 HIS 66 HB2 0.03 -0.09 -0.21 -0.04 3.26 2.95 1gd3A1 HIS 66 HB3 0.18 0.03 -0.07 -0.04 3.20 3.30 1gd3A1 HIS 66 HD2 0.25 -0.07 -0.37 -0.04 6.97 6.73 1gd3A1 HIS 66 HE1 -0.10 0.04 -0.10 -0.04 7.75 7.55 1gd3A1 LEU 67 H 0.11 0.47 0.32 -0.55 8.37 8.73 1gd3A1 LEU 67 HA 0.20 0.15 1.25 -0.75 4.35 5.20 1gd3A1 LEU 67 HB2 0.09 0.06 0.07 -0.04 1.64 1.82 1gd3A1 LEU 67 HB3 0.19 -0.01 0.18 -0.04 1.64 1.96 1gd3A1 LEU 67 HG 0.00 0.05 0.03 -0.04 1.64 1.69 1gd3A1 LEU 67 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.81 1gd3A1 LEU 67 HD23 -0.12 -0.01 -0.20 -0.04 0.89 0.52 1gd3A1 LYS 68 H 0.15 0.09 0.21 -0.55 8.42 8.32 1gd3A1 LYS 68 HA -0.06 0.36 0.85 -0.75 4.32 4.73 1gd3A1 LYS 68 HB2 0.05 0.48 0.33 -0.04 1.87 2.70 1gd3A1 LYS 68 HB3 0.08 -0.23 0.17 -0.04 1.79 1.77 1gd3A1 LYS 68 HG2 0.04 -0.18 0.20 -0.04 1.46 1.48 1gd3A1 LYS 68 HG3 0.03 0.07 0.24 -0.04 1.46 1.76 1gd3A1 LYS 68 HD2 -0.15 0.29 0.02 -0.04 1.69 1.81 1gd3A1 LYS 68 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.54 1gd3A1 LYS 68 HE2 -0.24 0.29 -0.02 -0.04 2.99 2.98 1gd3A1 LYS 68 HE3 -0.51 0.05 -0.13 -0.04 2.99 2.36 1gd3A1 VAL 69 H 0.15 0.21 0.13 -0.55 8.24 8.19 1gd3A1 VAL 69 HA 0.06 0.09 0.52 -0.75 4.13 4.04 1gd3A1 VAL 69 HB 0.00 -0.08 0.02 -0.04 2.12 2.01 1gd3A1 VAL 69 HG13 -0.23 0.06 0.01 -0.04 0.97 0.77 1gd3A1 VAL 69 HG23 0.01 -0.02 -0.57 -0.04 0.95 0.33 1gd3A1 PHE 70 H 0.24 0.74 0.35 -0.55 8.34 9.12 1gd3A1 PHE 70 HA 0.22 -0.03 0.71 -0.75 4.62 4.76 1gd3A1 PHE 70 HB2 0.07 -0.12 0.13 -0.04 3.15 3.19 1gd3A1 PHE 70 HB3 0.05 0.20 0.21 -0.04 3.06 3.48 1gd3A1 PHE 70 HD2 0.08 0.02 -0.25 -0.04 7.28 7.09 1gd3A1 PHE 70 HE2 0.04 -0.11 -0.24 -0.04 7.38 7.03 1gd3A1 PHE 70 HZ 0.03 0.13 -0.32 -0.04 7.32 7.12 1gd3A1 LYS 71 H 0.23 0.38 0.19 -0.55 8.42 8.66 1gd3A1 LYS 71 HA -0.29 0.28 0.90 -0.75 4.32 4.45 1gd3A1 LYS 71 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 1gd3A1 LYS 71 HB3 0.18 -0.02 0.32 -0.04 1.79 2.24 1gd3A1 LYS 71 HG2 -0.06 0.09 -0.12 -0.04 1.46 1.33 1gd3A1 LYS 71 HG3 -0.10 0.06 -0.02 -0.04 1.46 1.35 1gd3A1 LYS 71 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1gd3A1 LYS 71 HD3 0.15 -0.03 0.02 -0.04 1.68 1.78 1gd3A1 LYS 71 HE2 0.11 -0.05 0.01 -0.04 2.99 3.02 1gd3A1 LYS 71 HE3 0.04 0.09 0.01 -0.04 2.99 3.09 1gd3A1 SER 72 H -0.65 0.42 -0.04 -0.55 8.46 7.64 1gd3A1 SER 72 HA -0.40 -0.01 0.29 -0.75 4.49 3.62 1gd3A1 SER 72 HB2 -0.09 -0.12 0.10 -0.04 3.95 3.79 1gd3A1 SER 72 HB3 -0.35 0.04 0.01 -0.04 3.93 3.59 1gd3A1 LEU 73 H -0.07 0.03 0.04 -0.55 8.37 7.83 1gd3A1 LEU 73 HA -0.02 0.30 0.82 -0.75 4.35 4.70 1gd3A1 LEU 73 HB2 0.00 -0.14 -0.05 -0.04 1.64 1.40 1gd3A1 LEU 73 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 1gd3A1 LEU 73 HG 0.02 0.20 -0.82 -0.04 1.64 1.00 1gd3A1 LEU 73 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 1gd3A1 LEU 73 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1gd3A1 PRO 74 HA -0.02 0.08 0.44 -0.51 4.44 4.43 1gd3A1 PRO 74 HB2 -0.01 0.08 -0.02 -0.04 2.28 2.30 1gd3A1 PRO 74 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1gd3A1 PRO 74 HG2 -0.00 -0.05 0.15 -0.04 2.03 2.09 1gd3A1 PRO 74 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 1gd3A1 PRO 74 HD2 -0.00 0.13 0.25 -0.04 3.68 4.02 1gd3A1 PRO 74 HD3 -0.01 0.24 0.19 -0.04 3.65 4.03 1gd3A1 GLY 75 H -0.00 0.15 -0.02 -0.55 8.43 8.01 1gd3A1 GLY 75 HA2 -0.00 0.09 0.33 -0.51 4.01 3.91 1gd3A1 GLY 75 HA3 0.00 0.02 0.28 -0.51 4.01 3.80 1gd3A1 GLN 76 H -0.01 0.00 -1.14 -0.55 8.47 6.77 1gd3A1 GLN 76 HA 0.00 0.22 0.87 -0.75 4.36 4.70 1gd3A1 GLN 76 HB2 0.01 -0.08 -0.21 -0.04 2.15 1.83 1gd3A1 GLN 76 HB3 0.01 -0.14 0.11 -0.04 2.02 1.96 1gd3A1 GLN 76 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 1gd3A1 GLN 76 HG3 0.01 0.07 0.09 -0.04 2.39 2.52 1gd3A1 GLN 76 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.90 1gd3A1 GLN 76 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 1gd3A1 ASN 77 H -0.02 0.04 0.09 -0.55 8.53 8.10 1gd3A1 ASN 77 HA -0.02 0.23 0.91 -0.75 4.76 5.13 1gd3A1 ASN 77 HB2 -0.02 0.05 0.16 -0.04 2.88 3.02 1gd3A1 ASN 77 HB3 -0.00 0.03 -0.07 -0.04 2.79 2.70 1gd3A1 ASN 77 HD21 -0.00 0.06 -0.03 -0.04 7.03 7.02 1gd3A1 ASN 77 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 1gd3A1 GLU 78 H -0.04 0.25 -0.03 -0.55 8.60 8.24 1gd3A1 GLU 78 HA -0.07 -0.11 -0.15 -0.75 4.29 3.20 1gd3A1 GLU 78 HB2 -0.04 -0.06 -0.17 -0.04 2.09 1.79 1gd3A1 GLU 78 HB3 -0.03 0.07 0.09 -0.04 1.99 2.08 1gd3A1 GLU 78 HG2 -0.05 0.09 -0.51 -0.04 2.34 1.84 1gd3A1 GLU 78 HG3 -0.03 -0.02 -0.11 -0.04 2.34 2.14 1gd3A1 ASP 79 H -0.05 -0.11 -0.73 -0.55 8.40 6.96 1gd3A1 ASP 79 HA -0.06 -0.07 0.30 -0.75 4.63 4.05 1gd3A1 ASP 79 HB2 -0.04 0.08 0.02 -0.04 2.71 2.73 1gd3A1 ASP 79 HB3 -0.04 -0.02 0.14 -0.04 2.70 2.74 1gd3A1 LEU 80 H -0.06 -0.00 0.17 -0.55 8.37 7.93 1gd3A1 LEU 80 HA -0.15 0.37 0.88 -0.75 4.35 4.70 1gd3A1 LEU 80 HB2 -0.06 -0.04 0.01 -0.04 1.64 1.51 1gd3A1 LEU 80 HB3 -0.07 -0.08 0.03 -0.04 1.64 1.48 1gd3A1 LEU 80 HG -0.14 -0.03 -0.03 -0.04 1.64 1.40 1gd3A1 LEU 80 HD13 -0.15 0.08 -0.17 -0.04 0.93 0.65 1gd3A1 LEU 80 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.78 1gd3A1 VAL 81 H 0.02 0.40 0.28 -0.55 8.24 8.39 1gd3A1 VAL 81 HA 0.06 0.10 0.61 -0.75 4.13 4.13 1gd3A1 VAL 81 HB 0.21 -0.06 -0.12 -0.04 2.12 2.10 1gd3A1 VAL 81 HG13 0.16 -0.02 -0.23 -0.04 0.97 0.84 1gd3A1 VAL 81 HG23 0.03 0.03 -0.21 -0.04 0.95 0.76 1gd3A1 LEU 82 H 0.09 0.23 0.11 -0.55 8.37 8.24 1gd3A1 LEU 82 HA 0.11 -0.03 0.50 -0.75 4.35 4.18 1gd3A1 LEU 82 HB2 0.13 0.10 0.03 -0.04 1.64 1.86 1gd3A1 LEU 82 HB3 0.11 0.05 0.16 -0.04 1.64 1.92 1gd3A1 LEU 82 HG 0.08 0.03 -0.46 -0.04 1.64 1.25 1gd3A1 LEU 82 HD13 0.27 -0.04 -0.10 -0.04 0.93 1.01 1gd3A1 LEU 82 HD23 0.33 0.02 -0.01 -0.04 0.89 1.18 1gd3A1 THR 83 H 0.07 0.05 0.21 -0.55 8.28 8.06 1gd3A1 THR 83 HA -0.03 0.19 0.65 -0.75 4.39 4.44 1gd3A1 THR 83 HB -0.03 0.07 0.02 -0.04 4.32 4.33 1gd3A1 THR 83 HG23 -0.14 0.01 0.02 -0.04 1.22 1.07 1gd3A1 GLY 84 H 0.01 -0.05 0.01 -0.55 8.43 7.86 1gd3A1 GLY 84 HA2 -0.39 0.04 0.32 -0.51 4.01 3.46 1gd3A1 GLY 84 HA3 -0.36 0.15 0.45 -0.51 4.01 3.75 1gd3A1 TYR 85 H -0.63 0.17 0.15 -0.55 8.29 7.43 1gd3A1 TYR 85 HA 0.21 0.22 1.12 -0.75 4.56 5.36 1gd3A1 TYR 85 HB2 0.16 -0.01 0.28 -0.04 3.06 3.45 1gd3A1 TYR 85 HB3 0.14 -0.17 0.02 -0.04 2.98 2.92 1gd3A1 TYR 85 HD2 0.18 0.01 -0.30 -0.04 7.15 6.99 1gd3A1 TYR 85 HE2 0.10 0.02 -0.05 -0.04 6.85 6.88 1gd3A1 GLN 86 H 0.34 0.18 0.32 -0.55 8.47 8.76 1gd3A1 GLN 86 HA 0.35 0.10 0.72 -0.75 4.36 4.77 1gd3A1 GLN 86 HB2 0.20 0.22 0.12 -0.04 2.15 2.66 1gd3A1 GLN 86 HB3 0.16 -0.03 -0.00 -0.04 2.02 2.11 1gd3A1 GLN 86 HG2 0.05 -0.06 0.01 -0.04 2.40 2.36 1gd3A1 GLN 86 HG3 0.26 0.19 0.19 -0.04 2.39 2.99 1gd3A1 GLN 86 HE21 -0.81 0.00 -0.05 -0.04 6.97 6.07 1gd3A1 GLN 86 HE22 -0.38 0.03 -0.02 -0.04 7.69 7.27 1gd3A1 VAL 87 H 0.16 0.13 0.08 -0.55 8.24 8.06 1gd3A1 VAL 87 HA -0.09 0.21 0.89 -0.75 4.13 4.39 1gd3A1 VAL 87 HB 0.15 0.03 0.22 -0.04 2.12 2.47 1gd3A1 VAL 87 HG13 0.30 0.02 -0.19 -0.04 0.97 1.06 1gd3A1 VAL 87 HG23 0.13 0.03 0.03 -0.04 0.95 1.09 1gd3A1 ASP 88 H 0.08 0.11 0.15 -0.55 8.40 8.19 1gd3A1 ASP 88 HA 0.04 0.21 0.53 -0.75 4.63 4.66 1gd3A1 ASP 88 HB2 0.06 -0.06 0.23 -0.04 2.71 2.90 1gd3A1 ASP 88 HB3 0.05 0.03 0.30 -0.04 2.70 3.03 1gd3A1 LYS 89 H 0.08 0.87 -0.20 -0.55 8.42 8.61 1gd3A1 LYS 89 HA 0.07 0.01 0.28 -0.75 4.32 3.93 1gd3A1 LYS 89 HB2 0.15 0.09 -0.10 -0.04 1.87 1.97 1gd3A1 LYS 89 HB3 0.09 -0.11 0.10 -0.04 1.79 1.83 1gd3A1 LYS 89 HG2 0.11 -0.03 -0.11 -0.04 1.46 1.40 1gd3A1 LYS 89 HG3 0.10 0.07 -0.04 -0.04 1.46 1.55 1gd3A1 LYS 89 HD2 0.07 0.03 -0.01 -0.04 1.69 1.74 1gd3A1 LYS 89 HD3 0.09 -0.01 -0.21 -0.04 1.68 1.51 1gd3A1 LYS 89 HE2 0.14 -0.08 -0.01 -0.04 2.99 3.01 1gd3A1 LYS 89 HE3 0.16 0.02 0.08 -0.04 2.99 3.20 1gd3A1 ASN 90 H 0.05 0.09 0.06 -0.55 8.53 8.19 1gd3A1 ASN 90 HA 0.08 0.27 0.77 -0.75 4.76 5.12 1gd3A1 ASN 90 HB2 0.03 -0.00 -0.09 -0.04 2.88 2.78 1gd3A1 ASN 90 HB3 0.01 -0.21 0.06 -0.04 2.79 2.61 1gd3A1 ASN 90 HD21 0.06 0.49 -0.35 -0.04 7.03 7.20 1gd3A1 ASN 90 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 1gd3A1 LYS 91 H -0.01 0.15 0.12 -0.55 8.42 8.13 1gd3A1 LYS 91 HA -0.12 0.18 0.56 -0.75 4.32 4.18 1gd3A1 LYS 91 HB2 -0.05 -0.00 0.11 -0.04 1.87 1.88 1gd3A1 LYS 91 HB3 -0.05 0.03 -0.01 -0.04 1.79 1.72 1gd3A1 LYS 91 HG2 -0.13 0.03 0.04 -0.04 1.46 1.36 1gd3A1 LYS 91 HG3 -0.25 0.02 -0.03 -0.04 1.46 1.16 1gd3A1 LYS 91 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1gd3A1 LYS 91 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 1gd3A1 LYS 91 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.87 1gd3A1 LYS 91 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 1gd3A1 ASP 92 H -0.02 0.01 -0.03 -0.55 8.40 7.81 1gd3A1 ASP 92 HA -0.04 0.21 0.60 -0.75 4.63 4.64 1gd3A1 ASP 92 HB2 -0.01 -0.09 0.09 -0.04 2.71 2.66 1gd3A1 ASP 92 HB3 -0.02 0.03 0.13 -0.04 2.70 2.80 1gd3A1 ASP 93 H -0.03 0.12 -0.88 -0.55 8.40 7.06 1gd3A1 ASP 93 HA -0.02 0.07 0.43 -0.75 4.63 4.36 1gd3A1 ASP 93 HB2 -0.01 0.17 -0.09 -0.04 2.71 2.74 1gd3A1 ASP 93 HB3 -0.05 0.17 -0.02 -0.04 2.70 2.76 1gd3A1 GLU 94 H -0.05 0.08 0.10 -0.55 8.60 8.18 1gd3A1 GLU 94 HA -0.11 0.17 0.72 -0.75 4.29 4.31 1gd3A1 GLU 94 HB2 -0.04 0.01 -0.00 -0.04 2.09 2.02 1gd3A1 GLU 94 HB3 -0.03 0.06 -0.05 -0.04 1.99 1.93 1gd3A1 GLU 94 HG2 -0.03 0.12 -0.10 -0.04 2.34 2.28 1gd3A1 GLU 94 HG3 -0.08 -0.16 0.11 -0.04 2.34 2.17 1gd3A1 LEU 95 H -0.18 -0.03 0.13 -0.55 8.37 7.75 1gd3A1 LEU 95 HA -0.50 0.22 0.81 -0.75 4.35 4.12 1gd3A1 LEU 95 HB2 -0.38 -0.02 0.00 -0.04 1.64 1.20 1gd3A1 LEU 95 HB3 -0.79 -0.03 -0.11 -0.04 1.64 0.67 1gd3A1 LEU 95 HG -0.61 0.10 -0.53 -0.04 1.64 0.56 1gd3A1 LEU 95 HD13 -0.44 0.01 -0.15 -0.04 0.93 0.31 1gd3A1 LEU 95 HD23 -1.54 -0.01 -0.11 -0.04 0.89 -0.82 1gd3A1 THR 96 H -0.13 -0.11 0.11 -0.55 8.28 7.61 1gd3A1 THR 96 HA 0.03 0.13 0.49 -0.75 4.39 4.29 1gd3A1 THR 96 HB -0.02 0.09 0.02 -0.04 4.32 4.36 1gd3A1 THR 96 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.23 1gd3A1 GLY 97 H 0.05 0.12 0.09 -0.55 8.43 8.13 1gd3A1 GLY 97 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 1gd3A1 GLY 97 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 1gd3A1 PHE 98 H 0.22 0.05 -0.64 -0.55 8.34 7.42 1gd3A1 PHE 98 HA 0.01 0.20 0.58 -0.75 4.62 4.65 1gd3A1 PHE 98 HB2 0.03 0.03 -0.25 -0.04 3.15 2.92 1gd3A1 PHE 98 HB3 0.07 0.22 -0.36 -0.04 3.06 2.95 1gd3A1 PHE 98 HD2 0.12 -0.03 -0.06 -0.04 7.28 7.26 1gd3A1 PHE 98 HE2 -0.04 0.07 -0.06 -0.04 7.38 7.30 1gd3A1 PHE 98 HZ -0.03 -0.11 -0.55 -0.04 7.32 6.59