============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 35 0.840 36.297 11.813 12.219 -99.200 -91.000 TYR 37 0.840 32.383 13.707 8.056 -99.200 -91.000 PHE 49 1.000 28.219 1.661 14.705 -99.200 -91.000 PHE 73 1.000 24.016 4.583 18.516 -99.200 -91.000 PHE 97 1.000 20.229 8.506 21.971 -99.200 -91.000 HIS 105 0.900 30.097 18.116 23.342 -99.200 -91.000 TRP 107 1.040 26.070 18.350 17.031 -99.200 -91.000 TRP6 107 1.020 27.966 17.351 18.063 -99.200 -91.000 TRP 113 1.040 13.998 14.226 15.587 -99.200 -91.000 TRP6 113 1.020 14.896 12.037 15.846 -99.200 -91.000 TYR 122 0.840 15.281 6.431 25.014 -99.200 -91.000 TRP 126 1.040 18.727 10.239 26.615 -99.200 -91.000 TRP6 126 1.020 19.985 11.874 25.430 -99.200 -91.000 HIS 130 0.900 20.115 12.092 29.638 -99.200 -91.000 PHE 135 1.000 26.604 20.885 22.913 -99.200 -91.000 TYR 137 0.840 23.134 22.402 11.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g3aA1 ALA 1 HA 0.00 -0.11 0.20 -0.75 4.34 3.68 3g3aA1 ALA 1 HB3 0.00 -0.02 0.01 -0.04 1.41 1.37 3g3aA1 CYS 2 H 0.00 -0.00 0.05 -0.55 8.50 8.00 3g3aA1 CYS 2 HA 0.00 0.10 0.39 -0.75 4.58 4.32 3g3aA1 CYS 2 HB2 0.00 -0.10 0.08 -0.04 2.97 2.92 3g3aA1 CYS 2 HB3 0.00 0.01 -0.04 -0.04 2.97 2.90 3g3aA1 PRO 3 HA 0.00 0.09 0.74 -0.51 4.44 4.76 3g3aA1 PRO 3 HB2 0.00 -0.16 -0.03 -0.04 2.28 2.05 3g3aA1 PRO 3 HB3 0.00 0.19 0.05 -0.04 2.02 2.23 3g3aA1 PRO 3 HG2 0.01 -0.06 -0.14 -0.04 2.03 1.80 3g3aA1 PRO 3 HG3 0.01 0.15 -0.50 -0.04 2.03 1.65 3g3aA1 PRO 3 HD2 0.01 -0.02 0.07 -0.04 3.68 3.69 3g3aA1 PRO 3 HD3 0.01 0.22 0.16 -0.04 3.65 4.00 3g3aA1 SER 4 H 0.00 0.14 0.15 -0.55 8.46 8.20 3g3aA1 SER 4 HA -0.00 0.10 0.42 -0.75 4.49 4.25 3g3aA1 SER 4 HB2 -0.00 -0.06 0.17 -0.04 3.95 4.02 3g3aA1 SER 4 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.86 3g3aA1 GLN 5 H -0.00 0.00 -0.19 -0.55 8.47 7.73 3g3aA1 GLN 5 HA -0.00 0.08 0.37 -0.75 4.36 4.06 3g3aA1 GLN 5 HB2 -0.00 -0.00 -0.01 -0.04 2.15 2.09 3g3aA1 GLN 5 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 3g3aA1 GLN 5 HG2 -0.00 0.02 0.02 -0.04 2.40 2.39 3g3aA1 GLN 5 HG3 -0.00 -0.01 0.00 -0.04 2.39 2.33 3g3aA1 GLN 5 HE21 -0.00 -0.09 0.07 -0.04 6.97 6.91 3g3aA1 GLN 5 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 3g3aA1 CYS 6 H -0.00 0.37 -0.48 -0.55 8.50 7.84 3g3aA1 CYS 6 HA -0.01 0.19 0.72 -0.75 4.58 4.74 3g3aA1 CYS 6 HB2 0.00 0.02 -0.07 -0.04 2.97 2.89 3g3aA1 CYS 6 HB3 0.01 0.07 -0.14 -0.04 2.97 2.87 3g3aA1 SER 7 H 0.01 0.62 0.38 -0.55 8.46 8.91 3g3aA1 SER 7 HA 0.01 0.20 0.94 -0.75 4.49 4.88 3g3aA1 SER 7 HB2 0.02 -0.09 0.01 -0.04 3.95 3.85 3g3aA1 SER 7 HB3 0.01 0.01 0.14 -0.04 3.93 4.05 3g3aA1 CYS 8 H 0.01 0.20 0.20 -0.55 8.50 8.37 3g3aA1 CYS 8 HA 0.01 0.32 1.05 -0.75 4.58 5.21 3g3aA1 CYS 8 HB2 0.01 -0.05 0.04 -0.04 2.97 2.93 3g3aA1 CYS 8 HB3 0.00 0.04 0.03 -0.04 2.97 3.00 3g3aA1 SER 9 H 0.01 0.52 0.09 -0.55 8.46 8.52 3g3aA1 SER 9 HA 0.01 0.02 0.37 -0.75 4.49 4.14 3g3aA1 SER 9 HB2 0.02 0.12 0.21 -0.04 3.95 4.25 3g3aA1 SER 9 HB3 0.02 -0.04 -0.17 -0.04 3.93 3.71 3g3aA1 GLY 10 H 0.01 0.14 0.11 -0.55 8.43 8.14 3g3aA1 GLY 10 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 3g3aA1 GLY 10 HA3 0.00 0.01 0.58 -0.51 4.01 4.09 3g3aA1 THR 11 H -0.00 0.12 0.29 -0.55 8.28 8.14 3g3aA1 THR 11 HA -0.01 0.24 0.72 -0.75 4.39 4.59 3g3aA1 THR 11 HB -0.02 -0.11 0.22 -0.04 4.32 4.37 3g3aA1 THR 11 HG23 -0.00 0.00 -0.14 -0.04 1.22 1.04 3g3aA1 THR 12 H -0.01 0.54 0.06 -0.55 8.28 8.33 3g3aA1 THR 12 HA -0.10 0.15 0.96 -0.75 4.39 4.65 3g3aA1 THR 12 HB 0.02 0.05 0.11 -0.04 4.32 4.47 3g3aA1 THR 12 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 3g3aA1 VAL 13 H -0.12 0.74 0.38 -0.55 8.24 8.69 3g3aA1 VAL 13 HA 0.00 0.27 0.97 -0.75 4.13 4.62 3g3aA1 VAL 13 HB -0.03 -0.04 0.20 -0.04 2.12 2.21 3g3aA1 VAL 13 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 3g3aA1 VAL 13 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.69 3g3aA1 ASP 14 H 0.05 0.90 0.31 -0.55 8.40 9.11 3g3aA1 ASP 14 HA 0.19 -0.00 0.98 -0.75 4.63 5.04 3g3aA1 ASP 14 HB2 0.22 -0.02 0.05 -0.04 2.71 2.92 3g3aA1 ASP 14 HB3 0.06 0.03 0.25 -0.04 2.70 3.00 3g3aA1 CYS 15 H 0.02 0.64 0.24 -0.55 8.50 8.85 3g3aA1 CYS 15 HA -0.02 0.15 0.73 -0.75 4.58 4.69 3g3aA1 CYS 15 HB2 0.00 0.12 0.16 -0.04 2.97 3.21 3g3aA1 CYS 15 HB3 -0.00 -0.06 0.17 -0.04 2.97 3.03 3g3aA1 SER 16 H -0.13 0.06 -0.24 -0.55 8.46 7.60 3g3aA1 SER 16 HA -0.28 0.24 0.40 -0.75 4.49 4.09 3g3aA1 SER 16 HB2 -1.53 0.14 -0.05 -0.04 3.95 2.47 3g3aA1 SER 16 HB3 -0.79 -0.18 -0.13 -0.04 3.93 2.79 3g3aA1 GLY 17 H -0.15 0.44 0.20 -0.55 8.43 8.37 3g3aA1 GLY 17 HA2 -0.04 0.24 0.51 -0.51 4.01 4.21 3g3aA1 GLY 17 HA3 -0.06 -0.02 0.31 -0.51 4.01 3.74 3g3aA1 LYS 18 H -0.05 0.05 -0.00 -0.55 8.42 7.87 3g3aA1 LYS 18 HA -0.02 0.22 0.74 -0.75 4.32 4.50 3g3aA1 LYS 18 HB2 -0.03 0.03 -0.18 -0.04 1.87 1.64 3g3aA1 LYS 18 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 3g3aA1 LYS 18 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.33 3g3aA1 LYS 18 HG3 -0.05 0.17 -0.58 -0.04 1.46 0.96 3g3aA1 LYS 18 HD2 -0.04 -0.21 -0.36 -0.04 1.69 1.04 3g3aA1 LYS 18 HD3 -0.02 0.14 -0.08 -0.04 1.68 1.67 3g3aA1 LYS 18 HE2 -0.04 -0.11 -0.07 -0.04 2.99 2.73 3g3aA1 LYS 18 HE3 -0.02 -0.01 0.24 -0.04 2.99 3.16 3g3aA1 SER 19 H -0.02 0.13 0.09 -0.55 8.46 8.12 3g3aA1 SER 19 HA -0.00 0.02 0.27 -0.75 4.49 4.02 3g3aA1 SER 19 HB2 -0.01 0.25 0.06 -0.04 3.95 4.22 3g3aA1 SER 19 HB3 -0.00 -0.04 0.15 -0.04 3.93 4.00 3g3aA1 LEU 20 H -0.01 0.01 -0.03 -0.55 8.37 7.80 3g3aA1 LEU 20 HA -0.00 0.13 0.45 -0.75 4.35 4.18 3g3aA1 LEU 20 HB2 0.00 -0.03 0.07 -0.04 1.64 1.64 3g3aA1 LEU 20 HB3 0.00 0.12 0.05 -0.04 1.64 1.77 3g3aA1 LEU 20 HG -0.01 -0.04 -0.19 -0.04 1.64 1.36 3g3aA1 LEU 20 HD13 -0.00 0.06 0.03 -0.04 0.93 0.97 3g3aA1 LEU 20 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 3g3aA1 ALA 21 H -0.00 0.13 0.20 -0.55 8.40 8.18 3g3aA1 ALA 21 HA 0.01 0.25 0.64 -0.75 4.34 4.49 3g3aA1 ALA 21 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 3g3aA1 SER 22 H 0.00 0.15 0.12 -0.55 8.46 8.19 3g3aA1 SER 22 HA 0.00 0.13 0.48 -0.75 4.49 4.35 3g3aA1 SER 22 HB2 -0.03 0.04 0.11 -0.04 3.95 4.03 3g3aA1 SER 22 HB3 -0.02 0.12 0.18 -0.04 3.93 4.17 3g3aA1 VAL 23 H -0.02 0.07 0.14 -0.55 8.24 7.88 3g3aA1 VAL 23 HA 0.04 0.13 0.47 -0.75 4.13 4.02 3g3aA1 VAL 23 HB -0.07 -0.05 0.13 -0.04 2.12 2.09 3g3aA1 VAL 23 HG13 0.08 0.07 -0.07 -0.04 0.97 1.01 3g3aA1 VAL 23 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 3g3aA1 PRO 24 HA -0.00 -0.01 0.45 -0.51 4.44 4.37 3g3aA1 PRO 24 HB2 0.01 0.05 -0.05 -0.04 2.28 2.25 3g3aA1 PRO 24 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 3g3aA1 PRO 24 HG2 0.01 0.05 0.04 -0.04 2.03 2.08 3g3aA1 PRO 24 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 3g3aA1 PRO 24 HD2 0.03 0.08 0.16 -0.04 3.68 3.91 3g3aA1 PRO 24 HD3 0.03 0.15 0.28 -0.04 3.65 4.07 3g3aA1 THR 25 H -0.00 0.06 0.18 -0.55 8.28 7.97 3g3aA1 THR 25 HA -0.00 0.10 0.65 -0.75 4.39 4.38 3g3aA1 THR 25 HB -0.01 0.01 0.13 -0.04 4.32 4.41 3g3aA1 THR 25 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.15 3g3aA1 GLY 26 H 0.00 0.11 0.14 -0.55 8.43 8.14 3g3aA1 GLY 26 HA2 0.01 0.00 0.22 -0.51 4.01 3.73 3g3aA1 GLY 26 HA3 0.00 0.11 0.35 -0.51 4.01 3.96 3g3aA1 ILE 27 H 0.02 0.03 -0.05 -0.55 8.25 7.70 3g3aA1 ILE 27 HA 0.02 0.17 0.60 -0.75 4.18 4.21 3g3aA1 ILE 27 HB 0.05 -0.04 0.02 -0.04 1.89 1.87 3g3aA1 ILE 27 HG12 0.03 -0.02 -0.06 -0.04 1.49 1.39 3g3aA1 ILE 27 HG13 0.07 -0.03 -0.03 -0.04 1.21 1.19 3g3aA1 ILE 27 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 3g3aA1 ILE 27 HD13 0.04 0.00 -0.11 -0.04 0.88 0.77 3g3aA1 PRO 28 HA 0.01 0.04 0.34 -0.51 4.44 4.33 3g3aA1 PRO 28 HB2 0.01 -0.13 -0.02 -0.04 2.28 2.10 3g3aA1 PRO 28 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 3g3aA1 PRO 28 HG2 0.00 -0.02 -0.05 -0.04 2.03 1.93 3g3aA1 PRO 28 HG3 0.01 0.30 -0.02 -0.04 2.03 2.28 3g3aA1 PRO 28 HD2 0.01 -0.02 0.11 -0.04 3.68 3.74 3g3aA1 PRO 28 HD3 0.01 0.39 0.26 -0.04 3.65 4.27 3g3aA1 THR 29 H 0.01 0.14 0.16 -0.55 8.28 8.04 3g3aA1 THR 29 HA 0.03 0.17 0.34 -0.75 4.39 4.17 3g3aA1 THR 29 HB 0.02 0.27 0.24 -0.04 4.32 4.81 3g3aA1 THR 29 HG23 0.02 -0.01 0.07 -0.04 1.22 1.25 3g3aA1 THR 30 H 0.01 -0.01 -0.44 -0.55 8.28 7.29 3g3aA1 THR 30 HA 0.01 0.17 0.66 -0.75 4.39 4.48 3g3aA1 THR 30 HB 0.00 0.00 0.03 -0.04 4.32 4.31 3g3aA1 THR 30 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 3g3aA1 THR 31 H 0.01 0.37 -0.41 -0.55 8.28 7.70 3g3aA1 THR 31 HA -0.02 -0.00 0.33 -0.75 4.39 3.95 3g3aA1 THR 31 HB 0.00 -0.00 -0.03 -0.04 4.32 4.25 3g3aA1 THR 31 HG23 -0.04 -0.02 -0.22 -0.04 1.22 0.90 3g3aA1 GLN 32 H -0.03 0.39 0.35 -0.55 8.47 8.64 3g3aA1 GLN 32 HA -0.03 0.31 0.85 -0.75 4.36 4.74 3g3aA1 GLN 32 HB2 -0.03 -0.09 0.11 -0.04 2.15 2.10 3g3aA1 GLN 32 HB3 -0.03 -0.07 0.15 -0.04 2.02 2.03 3g3aA1 GLN 32 HG2 -0.01 0.21 -0.06 -0.04 2.40 2.50 3g3aA1 GLN 32 HG3 -0.01 0.10 -0.05 -0.04 2.39 2.38 3g3aA1 GLN 32 HE21 -0.00 -0.07 0.02 -0.04 6.97 6.88 3g3aA1 GLN 32 HE22 -0.00 0.14 0.04 -0.04 7.69 7.82 3g3aA1 VAL 33 H -0.10 0.46 0.29 -0.55 8.24 8.34 3g3aA1 VAL 33 HA -0.18 0.28 1.17 -0.75 4.13 4.66 3g3aA1 VAL 33 HB -0.23 -0.08 0.13 -0.04 2.12 1.91 3g3aA1 VAL 33 HG13 -0.65 -0.01 -0.16 -0.04 0.97 0.11 3g3aA1 VAL 33 HG23 -0.08 -0.00 -0.18 -0.04 0.95 0.65 3g3aA1 LEU 34 H -0.22 0.55 0.25 -0.55 8.37 8.41 3g3aA1 LEU 34 HA -0.16 0.28 1.06 -0.75 4.35 4.78 3g3aA1 LEU 34 HB2 -0.06 0.03 -0.10 -0.04 1.64 1.47 3g3aA1 LEU 34 HB3 -0.10 -0.03 0.20 -0.04 1.64 1.67 3g3aA1 LEU 34 HG 0.03 -0.06 -0.24 -0.04 1.64 1.33 3g3aA1 LEU 34 HD13 0.02 0.04 -0.02 -0.04 0.93 0.92 3g3aA1 LEU 34 HD23 0.12 0.00 -0.06 -0.04 0.89 0.90 3g3aA1 TYR 35 H -0.12 0.58 0.32 -0.55 8.29 8.52 3g3aA1 TYR 35 HA 0.07 0.02 1.00 -0.75 4.56 4.89 3g3aA1 TYR 35 HB2 -0.07 -0.08 0.31 -0.04 3.06 3.18 3g3aA1 TYR 35 HB3 -0.06 -0.01 0.08 -0.04 2.98 2.95 3g3aA1 TYR 35 HD2 0.07 -0.02 -0.03 -0.04 7.15 7.12 3g3aA1 TYR 35 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 3g3aA1 LEU 36 H 0.14 0.56 0.32 -0.55 8.37 8.84 3g3aA1 LEU 36 HA -0.01 0.22 0.68 -0.75 4.35 4.49 3g3aA1 LEU 36 HB2 0.11 0.11 0.06 -0.04 1.64 1.89 3g3aA1 LEU 36 HB3 0.09 -0.07 0.10 -0.04 1.64 1.72 3g3aA1 LEU 36 HG 0.07 -0.04 -0.46 -0.04 1.64 1.18 3g3aA1 LEU 36 HD13 0.21 -0.01 -0.10 -0.04 0.93 0.99 3g3aA1 LEU 36 HD23 0.06 0.02 -0.00 -0.04 0.89 0.92 3g3aA1 TYR 37 H -0.07 -0.07 -0.09 -0.55 8.29 7.51 3g3aA1 TYR 37 HA 0.03 0.26 -0.05 -0.75 4.56 4.05 3g3aA1 TYR 37 HB2 -0.02 0.09 -0.01 -0.04 3.06 3.07 3g3aA1 TYR 37 HB3 -0.00 -0.18 -0.03 -0.04 2.98 2.73 3g3aA1 TYR 37 HD2 -0.01 -0.00 -0.15 -0.04 7.15 6.95 3g3aA1 TYR 37 HE2 -0.33 0.02 -0.06 -0.04 6.85 6.44 3g3aA1 ASP 38 H 0.16 0.45 0.24 -0.55 8.40 8.70 3g3aA1 ASP 38 HA 0.08 0.26 0.54 -0.75 4.63 4.75 3g3aA1 ASP 38 HB2 0.25 -0.04 -0.03 -0.04 2.71 2.84 3g3aA1 ASP 38 HB3 0.10 0.01 0.02 -0.04 2.70 2.78 3g3aA1 ASN 39 H 0.04 0.34 0.17 -0.55 8.53 8.53 3g3aA1 ASN 39 HA 0.00 -0.07 0.83 -0.75 4.76 4.77 3g3aA1 ASN 39 HB2 0.02 0.16 0.00 -0.04 2.88 3.03 3g3aA1 ASN 39 HB3 0.01 0.06 0.22 -0.04 2.79 3.04 3g3aA1 ASN 39 HD21 -0.05 0.54 0.11 -0.04 7.03 7.58 3g3aA1 ASN 39 HD22 -0.01 0.37 -0.13 -0.04 7.74 7.93 3g3aA1 GLN 40 H 0.01 0.70 0.11 -0.55 8.47 8.74 3g3aA1 GLN 40 HA 0.02 0.12 0.71 -0.75 4.36 4.45 3g3aA1 GLN 40 HB2 0.01 0.05 -0.02 -0.04 2.15 2.14 3g3aA1 GLN 40 HB3 0.01 -0.02 0.12 -0.04 2.02 2.08 3g3aA1 GLN 40 HG2 0.01 0.08 -0.13 -0.04 2.40 2.32 3g3aA1 GLN 40 HG3 0.01 -0.16 -0.67 -0.04 2.39 1.53 3g3aA1 GLN 40 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 3g3aA1 GLN 40 HE22 0.00 -0.08 -0.10 -0.04 7.69 7.47 3g3aA1 ILE 41 H 0.03 0.09 -0.07 -0.55 8.25 7.75 3g3aA1 ILE 41 HA 0.02 0.30 0.53 -0.75 4.18 4.27 3g3aA1 ILE 41 HB 0.05 -0.02 0.01 -0.04 1.89 1.89 3g3aA1 ILE 41 HG12 0.02 -0.07 -0.78 -0.04 1.49 0.63 3g3aA1 ILE 41 HG13 0.03 0.05 -0.29 -0.04 1.21 0.95 3g3aA1 ILE 41 HG23 0.04 0.02 -0.24 -0.04 0.93 0.72 3g3aA1 ILE 41 HD13 0.06 0.03 -0.20 -0.04 0.88 0.74 3g3aA1 THR 42 H 0.01 0.26 0.30 -0.55 8.28 8.29 3g3aA1 THR 42 HA 0.01 0.20 0.50 -0.75 4.39 4.35 3g3aA1 THR 42 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 3g3aA1 THR 42 HG23 0.00 0.07 -0.02 -0.04 1.22 1.23 3g3aA1 LYS 43 H 0.00 0.24 0.20 -0.55 8.42 8.31 3g3aA1 LYS 43 HA -0.00 0.17 0.85 -0.75 4.32 4.58 3g3aA1 LYS 43 HB2 -0.02 -0.02 -0.01 -0.04 1.87 1.79 3g3aA1 LYS 43 HB3 -0.02 0.07 0.01 -0.04 1.79 1.81 3g3aA1 LYS 43 HG2 -0.01 -0.12 -0.29 -0.04 1.46 1.01 3g3aA1 LYS 43 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.38 3g3aA1 LYS 43 HD2 -0.01 0.06 0.05 -0.04 1.69 1.76 3g3aA1 LYS 43 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 3g3aA1 LYS 43 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3g3aA1 LYS 43 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3g3aA1 LEU 44 H -0.02 0.22 0.16 -0.55 8.37 8.18 3g3aA1 LEU 44 HA -0.06 0.11 0.90 -0.75 4.35 4.54 3g3aA1 LEU 44 HB2 -0.07 -0.02 0.09 -0.04 1.64 1.60 3g3aA1 LEU 44 HB3 -0.18 0.05 0.06 -0.04 1.64 1.53 3g3aA1 LEU 44 HG 0.05 -0.02 -0.07 -0.04 1.64 1.56 3g3aA1 LEU 44 HD13 0.19 0.00 -0.02 -0.04 0.93 1.06 3g3aA1 LEU 44 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 3g3aA1 GLU 45 H -0.12 0.10 0.14 -0.55 8.60 8.17 3g3aA1 GLU 45 HA -0.07 0.15 0.63 -0.75 4.29 4.24 3g3aA1 GLU 45 HB2 -0.12 -0.06 0.10 -0.04 2.09 1.98 3g3aA1 GLU 45 HB3 -0.08 0.14 0.06 -0.04 1.99 2.07 3g3aA1 GLU 45 HG2 -0.06 -0.06 0.01 -0.04 2.34 2.19 3g3aA1 GLU 45 HG3 -0.06 0.02 0.05 -0.04 2.34 2.31 3g3aA1 PRO 46 HA -0.10 0.01 0.52 -0.51 4.44 4.36 3g3aA1 PRO 46 HB2 -0.05 0.04 0.04 -0.04 2.28 2.26 3g3aA1 PRO 46 HB3 -0.06 0.06 0.10 -0.04 2.02 2.08 3g3aA1 PRO 46 HG2 -0.05 0.04 0.11 -0.04 2.03 2.09 3g3aA1 PRO 46 HG3 -0.06 0.02 0.12 -0.04 2.03 2.08 3g3aA1 PRO 46 HD2 -0.06 0.09 0.23 -0.04 3.68 3.90 3g3aA1 PRO 46 HD3 -0.06 0.20 0.27 -0.04 3.65 4.03 3g3aA1 GLY 47 H -0.10 0.16 0.12 -0.55 8.43 8.07 3g3aA1 GLY 47 HA2 -0.05 0.02 0.34 -0.51 4.01 3.80 3g3aA1 GLY 47 HA3 -0.06 0.15 0.42 -0.51 4.01 4.02 3g3aA1 VAL 48 H -0.22 0.46 -0.34 -0.55 8.24 7.59 3g3aA1 VAL 48 HA -0.18 0.07 0.30 -0.75 4.13 3.57 3g3aA1 VAL 48 HB -0.29 0.01 0.13 -0.04 2.12 1.93 3g3aA1 VAL 48 HG13 -1.08 0.00 0.02 -0.04 0.97 -0.13 3g3aA1 VAL 48 HG23 -0.29 -0.01 0.04 -0.04 0.95 0.65 3g3aA1 PHE 49 H -0.20 0.07 -0.28 -0.55 8.34 7.37 3g3aA1 PHE 49 HA 0.03 0.25 0.90 -0.75 4.62 5.04 3g3aA1 PHE 49 HB2 0.07 0.14 -0.00 -0.04 3.15 3.32 3g3aA1 PHE 49 HB3 0.08 0.04 0.08 -0.04 3.06 3.22 3g3aA1 PHE 49 HD2 0.04 0.12 -0.08 -0.04 7.28 7.32 3g3aA1 PHE 49 HE2 0.08 -0.00 -0.08 -0.04 7.38 7.33 3g3aA1 PHE 49 HZ 0.10 -0.01 -0.08 -0.04 7.32 7.29 3g3aA1 ASP 50 H 0.03 0.40 -0.22 -0.55 8.40 8.06 3g3aA1 ASP 50 HA 0.08 0.02 0.25 -0.75 4.63 4.23 3g3aA1 ASP 50 HB2 0.01 0.14 0.13 -0.04 2.71 2.94 3g3aA1 ASP 50 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 3g3aA1 ARG 51 H 0.05 0.15 -0.27 -0.55 8.46 7.83 3g3aA1 ARG 51 HA 0.04 0.12 0.68 -0.75 4.34 4.42 3g3aA1 ARG 51 HB2 0.03 -0.01 0.11 -0.04 1.90 1.99 3g3aA1 ARG 51 HB3 0.02 -0.03 0.06 -0.04 1.80 1.82 3g3aA1 ARG 51 HG2 0.03 0.00 -0.03 -0.04 1.67 1.63 3g3aA1 ARG 51 HG3 0.05 0.07 -0.17 -0.04 1.67 1.58 3g3aA1 ARG 51 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 3g3aA1 ARG 51 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 3g3aA1 LEU 52 H 0.11 0.51 -0.41 -0.55 8.37 8.04 3g3aA1 LEU 52 HA 0.05 0.22 0.70 -0.75 4.35 4.56 3g3aA1 LEU 52 HB2 0.14 0.03 0.18 -0.04 1.64 1.95 3g3aA1 LEU 52 HB3 0.06 0.01 0.10 -0.04 1.64 1.77 3g3aA1 LEU 52 HG 0.16 -0.06 -0.01 -0.04 1.64 1.69 3g3aA1 LEU 52 HD13 0.21 -0.01 -0.03 -0.04 0.93 1.05 3g3aA1 LEU 52 HD23 0.06 0.02 -0.25 -0.04 0.89 0.68 3g3aA1 THR 53 H 0.04 0.35 -0.31 -0.55 8.28 7.82 3g3aA1 THR 53 HA 0.05 0.13 0.13 -0.75 4.39 3.95 3g3aA1 THR 53 HB 0.03 -0.01 0.17 -0.04 4.32 4.46 3g3aA1 THR 53 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 3g3aA1 GLN 54 H 0.02 0.13 -0.57 -0.55 8.47 7.50 3g3aA1 GLN 54 HA 0.01 0.09 0.61 -0.75 4.36 4.31 3g3aA1 GLN 54 HB2 0.01 0.21 -0.22 -0.04 2.15 2.11 3g3aA1 GLN 54 HB3 0.00 -0.07 -0.01 -0.04 2.02 1.91 3g3aA1 GLN 54 HG2 0.01 0.10 0.00 -0.04 2.40 2.47 3g3aA1 GLN 54 HG3 0.01 -0.05 -0.01 -0.04 2.39 2.30 3g3aA1 GLN 54 HE21 0.02 -0.00 -0.13 -0.04 6.97 6.81 3g3aA1 GLN 54 HE22 0.02 -0.06 -0.21 -0.04 7.69 7.40 3g3aA1 LEU 55 H 0.01 0.34 -0.11 -0.55 8.37 8.06 3g3aA1 LEU 55 HA -0.04 0.04 0.47 -0.75 4.35 4.08 3g3aA1 LEU 55 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.61 3g3aA1 LEU 55 HB3 -0.07 -0.10 -0.16 -0.04 1.64 1.27 3g3aA1 LEU 55 HG -0.00 0.14 0.06 -0.04 1.64 1.80 3g3aA1 LEU 55 HD13 -0.11 -0.04 -0.04 -0.04 0.93 0.70 3g3aA1 LEU 55 HD23 -0.06 -0.00 -0.31 -0.04 0.89 0.49 3g3aA1 THR 56 H -0.04 0.61 0.49 -0.55 8.28 8.80 3g3aA1 THR 56 HA -0.01 0.35 0.76 -0.75 4.39 4.74 3g3aA1 THR 56 HB -0.00 -0.05 0.20 -0.04 4.32 4.43 3g3aA1 THR 56 HG23 -0.01 0.06 0.04 -0.04 1.22 1.28 3g3aA1 ARG 57 H -0.07 0.44 0.36 -0.55 8.46 8.64 3g3aA1 ARG 57 HA -0.02 0.23 0.90 -0.75 4.34 4.69 3g3aA1 ARG 57 HB2 -0.01 0.06 -0.00 -0.04 1.90 1.91 3g3aA1 ARG 57 HB3 -0.07 -0.06 0.07 -0.04 1.80 1.71 3g3aA1 ARG 57 HG2 -0.02 -0.09 -0.36 -0.04 1.67 1.15 3g3aA1 ARG 57 HG3 0.04 0.05 -0.04 -0.04 1.67 1.68 3g3aA1 ARG 57 HD2 0.05 0.04 -0.05 -0.04 3.22 3.21 3g3aA1 ARG 57 HD3 0.07 -0.03 -0.08 -0.04 3.22 3.13 3g3aA1 LEU 58 H -0.03 0.66 0.29 -0.55 8.37 8.74 3g3aA1 LEU 58 HA -0.08 0.23 0.92 -0.75 4.35 4.65 3g3aA1 LEU 58 HB2 -0.19 0.08 -0.12 -0.04 1.64 1.37 3g3aA1 LEU 58 HB3 -0.17 0.00 0.09 -0.04 1.64 1.52 3g3aA1 LEU 58 HG -0.10 -0.08 -0.26 -0.04 1.64 1.15 3g3aA1 LEU 58 HD13 -0.22 0.05 -0.00 -0.04 0.93 0.71 3g3aA1 LEU 58 HD23 -0.47 -0.00 -0.09 -0.04 0.89 0.29 3g3aA1 ASP 59 H 0.07 0.51 0.29 -0.55 8.40 8.73 3g3aA1 ASP 59 HA 0.07 0.05 1.11 -0.75 4.63 5.10 3g3aA1 ASP 59 HB2 0.40 -0.11 0.31 -0.04 2.71 3.26 3g3aA1 ASP 59 HB3 0.18 -0.02 0.08 -0.04 2.70 2.91 3g3aA1 LEU 60 H 0.10 0.65 0.29 -0.55 8.37 8.86 3g3aA1 LEU 60 HA 0.14 0.12 0.61 -0.75 4.35 4.47 3g3aA1 LEU 60 HB2 0.15 0.18 0.06 -0.04 1.64 1.99 3g3aA1 LEU 60 HB3 0.18 -0.05 0.07 -0.04 1.64 1.80 3g3aA1 LEU 60 HG 0.09 -0.07 -0.38 -0.04 1.64 1.24 3g3aA1 LEU 60 HD13 0.33 -0.01 -0.11 -0.04 0.93 1.10 3g3aA1 LEU 60 HD23 0.24 0.01 -0.08 -0.04 0.89 1.02 3g3aA1 ASP 61 H 0.12 -0.08 -0.18 -0.55 8.40 7.71 3g3aA1 ASP 61 HA 0.09 0.24 -0.06 -0.75 4.63 4.15 3g3aA1 ASP 61 HB2 0.04 0.13 -0.06 -0.04 2.71 2.78 3g3aA1 ASP 61 HB3 0.04 -0.20 -0.16 -0.04 2.70 2.34 3g3aA1 ASN 62 H 0.07 0.56 0.19 -0.55 8.53 8.80 3g3aA1 ASN 62 HA 0.05 0.33 0.57 -0.75 4.76 4.96 3g3aA1 ASN 62 HB2 0.09 -0.07 -0.24 -0.04 2.88 2.62 3g3aA1 ASN 62 HB3 0.06 -0.01 0.30 -0.04 2.79 3.10 3g3aA1 ASN 62 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.94 3g3aA1 ASN 62 HD22 0.00 -0.10 -0.21 -0.04 7.74 7.38 3g3aA1 ASN 63 H 0.05 0.20 0.08 -0.55 8.53 8.32 3g3aA1 ASN 63 HA 0.04 0.32 0.71 -0.75 4.76 5.07 3g3aA1 ASN 63 HB2 0.07 0.10 0.00 -0.04 2.88 3.00 3g3aA1 ASN 63 HB3 0.04 -0.06 0.19 -0.04 2.79 2.93 3g3aA1 ASN 63 HD21 0.08 0.34 -0.24 -0.04 7.03 7.17 3g3aA1 ASN 63 HD22 0.10 0.30 -0.56 -0.04 7.74 7.53 3g3aA1 GLN 64 H 0.03 0.37 0.02 -0.55 8.47 8.34 3g3aA1 GLN 64 HA 0.00 0.19 0.76 -0.75 4.36 4.55 3g3aA1 GLN 64 HB2 0.01 0.02 -0.25 -0.04 2.15 1.89 3g3aA1 GLN 64 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.05 3g3aA1 GLN 64 HG2 0.00 0.06 -0.10 -0.04 2.40 2.32 3g3aA1 GLN 64 HG3 0.01 0.00 -0.22 -0.04 2.39 2.14 3g3aA1 GLN 64 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 3g3aA1 GLN 64 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 3g3aA1 LEU 65 H 0.03 0.06 -0.07 -0.55 8.37 7.84 3g3aA1 LEU 65 HA 0.02 0.18 0.36 -0.75 4.35 4.15 3g3aA1 LEU 65 HB2 0.05 -0.06 0.03 -0.04 1.64 1.62 3g3aA1 LEU 65 HB3 0.05 0.01 -0.13 -0.04 1.64 1.53 3g3aA1 LEU 65 HG 0.08 0.02 -0.02 -0.04 1.64 1.68 3g3aA1 LEU 65 HD13 0.15 -0.00 -0.08 -0.04 0.93 0.96 3g3aA1 LEU 65 HD23 0.06 0.01 -0.35 -0.04 0.89 0.57 3g3aA1 THR 66 H 0.00 0.42 0.40 -0.55 8.28 8.55 3g3aA1 THR 66 HA -0.04 0.29 0.74 -0.75 4.39 4.63 3g3aA1 THR 66 HB -0.02 -0.04 0.14 -0.04 4.32 4.35 3g3aA1 THR 66 HG23 -0.02 0.05 0.09 -0.04 1.22 1.30 3g3aA1 VAL 67 H 0.01 0.26 0.24 -0.55 8.24 8.19 3g3aA1 VAL 67 HA 0.03 0.10 0.79 -0.75 4.13 4.30 3g3aA1 VAL 67 HB 0.01 0.06 -0.18 -0.04 2.12 1.97 3g3aA1 VAL 67 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.86 3g3aA1 VAL 67 HG23 0.01 0.03 -0.00 -0.04 0.95 0.94 3g3aA1 LEU 68 H 0.03 0.19 0.17 -0.55 8.37 8.21 3g3aA1 LEU 68 HA 0.00 0.20 0.95 -0.75 4.35 4.75 3g3aA1 LEU 68 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 3g3aA1 LEU 68 HB3 -0.05 0.06 0.04 -0.04 1.64 1.66 3g3aA1 LEU 68 HG 0.15 -0.02 -0.14 -0.04 1.64 1.58 3g3aA1 LEU 68 HD13 0.32 -0.01 -0.05 -0.04 0.93 1.15 3g3aA1 LEU 68 HD23 0.16 0.03 -0.09 -0.04 0.89 0.95 3g3aA1 PRO 69 HA -0.06 0.06 0.52 -0.51 4.44 4.45 3g3aA1 PRO 69 HB2 -0.11 -0.03 -0.10 -0.04 2.28 2.00 3g3aA1 PRO 69 HB3 -0.08 0.06 0.06 -0.04 2.02 2.02 3g3aA1 PRO 69 HG2 -0.12 0.01 -0.19 -0.04 2.03 1.69 3g3aA1 PRO 69 HG3 -0.08 0.33 -0.02 -0.04 2.03 2.23 3g3aA1 PRO 69 HD2 -0.12 0.03 0.19 -0.04 3.68 3.74 3g3aA1 PRO 69 HD3 -0.05 0.15 0.25 -0.04 3.65 3.97 3g3aA1 ALA 70 H -0.06 0.13 0.17 -0.55 8.40 8.09 3g3aA1 ALA 70 HA -0.10 0.05 0.51 -0.75 4.34 4.05 3g3aA1 ALA 70 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 3g3aA1 GLY 71 H -0.09 0.15 0.10 -0.55 8.43 8.04 3g3aA1 GLY 71 HA2 -0.04 0.04 0.29 -0.51 4.01 3.79 3g3aA1 GLY 71 HA3 -0.05 0.13 0.43 -0.51 4.01 4.01 3g3aA1 VAL 72 H -0.20 0.37 -0.33 -0.55 8.24 7.53 3g3aA1 VAL 72 HA -0.14 -0.06 0.35 -0.75 4.13 3.53 3g3aA1 VAL 72 HB -0.25 0.14 0.05 -0.04 2.12 2.02 3g3aA1 VAL 72 HG13 -1.14 0.00 -0.03 -0.04 0.97 -0.24 3g3aA1 VAL 72 HG23 -0.13 -0.01 0.01 -0.04 0.95 0.78 3g3aA1 PHE 73 H -0.13 0.07 -0.34 -0.55 8.34 7.38 3g3aA1 PHE 73 HA 0.14 0.24 0.74 -0.75 4.62 4.99 3g3aA1 PHE 73 HB2 0.12 0.18 -0.04 -0.04 3.15 3.37 3g3aA1 PHE 73 HB3 0.07 0.05 0.08 -0.04 3.06 3.21 3g3aA1 PHE 73 HD2 0.13 0.12 -0.13 -0.04 7.28 7.36 3g3aA1 PHE 73 HE2 0.17 -0.01 -0.12 -0.04 7.38 7.38 3g3aA1 PHE 73 HZ 0.17 0.01 -0.11 -0.04 7.32 7.35 3g3aA1 ASP 74 H 0.07 0.32 -0.35 -0.55 8.40 7.89 3g3aA1 ASP 74 HA 0.11 0.04 0.27 -0.75 4.63 4.30 3g3aA1 ASP 74 HB2 0.04 0.11 0.07 -0.04 2.71 2.89 3g3aA1 ASP 74 HB3 0.04 0.05 -0.01 -0.04 2.70 2.74 3g3aA1 LYS 75 H 0.11 0.09 -0.37 -0.55 8.42 7.69 3g3aA1 LYS 75 HA 0.06 0.17 0.68 -0.75 4.32 4.48 3g3aA1 LYS 75 HB2 0.08 -0.05 -0.01 -0.04 1.87 1.85 3g3aA1 LYS 75 HB3 0.06 0.09 0.14 -0.04 1.79 2.04 3g3aA1 LYS 75 HG2 0.04 0.09 0.06 -0.04 1.46 1.60 3g3aA1 LYS 75 HG3 0.04 0.02 -0.01 -0.04 1.46 1.47 3g3aA1 LYS 75 HD2 0.05 -0.17 -0.15 -0.04 1.69 1.38 3g3aA1 LYS 75 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.64 3g3aA1 LYS 75 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 3g3aA1 LYS 75 HE3 0.03 0.04 -0.06 -0.04 2.99 2.95 3g3aA1 LEU 76 H 0.13 0.39 -0.48 -0.55 8.37 7.86 3g3aA1 LEU 76 HA 0.06 0.26 0.72 -0.75 4.35 4.63 3g3aA1 LEU 76 HB2 0.10 0.06 0.14 -0.04 1.64 1.89 3g3aA1 LEU 76 HB3 0.03 0.02 0.05 -0.04 1.64 1.69 3g3aA1 LEU 76 HG 0.20 -0.15 -0.16 -0.04 1.64 1.48 3g3aA1 LEU 76 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.88 3g3aA1 LEU 76 HD23 0.10 0.05 -0.28 -0.04 0.89 0.72 3g3aA1 THR 77 H 0.05 0.38 -0.09 -0.55 8.28 8.07 3g3aA1 THR 77 HA 0.05 0.13 0.41 -0.75 4.39 4.22 3g3aA1 THR 77 HB 0.04 -0.04 0.16 -0.04 4.32 4.44 3g3aA1 THR 77 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 3g3aA1 GLN 78 H 0.03 0.15 -0.29 -0.55 8.47 7.81 3g3aA1 GLN 78 HA 0.02 0.16 0.83 -0.75 4.36 4.61 3g3aA1 GLN 78 HB2 0.01 0.16 -0.07 -0.04 2.15 2.21 3g3aA1 GLN 78 HB3 0.01 -0.04 0.04 -0.04 2.02 1.98 3g3aA1 GLN 78 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.32 3g3aA1 GLN 78 HG3 0.02 -0.06 -0.15 -0.04 2.39 2.17 3g3aA1 GLN 78 HE21 0.01 -0.08 -0.01 -0.04 6.97 6.86 3g3aA1 GLN 78 HE22 0.02 0.16 0.02 -0.04 7.69 7.85 3g3aA1 LEU 79 H 0.01 0.20 -0.26 -0.55 8.37 7.77 3g3aA1 LEU 79 HA -0.02 0.00 0.26 -0.75 4.35 3.84 3g3aA1 LEU 79 HB2 -0.03 0.05 -0.02 -0.04 1.64 1.60 3g3aA1 LEU 79 HB3 -0.04 -0.04 -0.01 -0.04 1.64 1.51 3g3aA1 LEU 79 HG -0.08 -0.05 -0.47 -0.04 1.64 1.00 3g3aA1 LEU 79 HD13 -0.08 -0.02 -0.43 -0.04 0.93 0.36 3g3aA1 LEU 79 HD23 -0.21 -0.03 -0.12 -0.04 0.89 0.49 3g3aA1 THR 80 H 0.00 0.66 0.42 -0.55 8.28 8.81 3g3aA1 THR 80 HA 0.03 0.32 0.73 -0.75 4.39 4.71 3g3aA1 THR 80 HB 0.06 -0.08 0.17 -0.04 4.32 4.43 3g3aA1 THR 80 HG23 0.02 0.07 0.05 -0.04 1.22 1.32 3g3aA1 GLN 81 H 0.02 0.38 0.27 -0.55 8.47 8.59 3g3aA1 GLN 81 HA 0.13 0.35 1.09 -0.75 4.36 5.17 3g3aA1 GLN 81 HB2 0.08 -0.09 0.16 -0.04 2.15 2.26 3g3aA1 GLN 81 HB3 0.32 -0.02 -0.04 -0.04 2.02 2.24 3g3aA1 GLN 81 HG2 0.04 0.07 -0.11 -0.04 2.40 2.36 3g3aA1 GLN 81 HG3 0.05 -0.05 -0.31 -0.04 2.39 2.04 3g3aA1 GLN 81 HE21 -0.10 -0.02 -0.05 -0.04 6.97 6.76 3g3aA1 GLN 81 HE22 -0.07 0.04 -0.06 -0.04 7.69 7.56 3g3aA1 LEU 82 H 0.08 0.69 0.37 -0.55 8.37 8.96 3g3aA1 LEU 82 HA 0.00 0.28 0.92 -0.75 4.35 4.80 3g3aA1 LEU 82 HB2 -0.24 0.04 -0.03 -0.04 1.64 1.36 3g3aA1 LEU 82 HB3 -0.22 0.01 0.13 -0.04 1.64 1.51 3g3aA1 LEU 82 HG -0.17 -0.07 -0.31 -0.04 1.64 1.05 3g3aA1 LEU 82 HD13 -0.33 0.03 -0.04 -0.04 0.93 0.55 3g3aA1 LEU 82 HD23 -0.80 -0.00 -0.10 -0.04 0.89 -0.05 3g3aA1 SER 83 H 0.09 0.59 0.37 -0.55 8.46 8.96 3g3aA1 SER 83 HA 0.41 0.09 1.19 -0.75 4.49 5.42 3g3aA1 SER 83 HB2 -0.07 0.01 0.10 -0.04 3.95 3.95 3g3aA1 SER 83 HB3 -0.12 0.08 0.00 -0.04 3.93 3.85 3g3aA1 LEU 84 H 0.25 0.59 0.25 -0.55 8.37 8.92 3g3aA1 LEU 84 HA 0.16 0.14 0.64 -0.75 4.35 4.54 3g3aA1 LEU 84 HB2 0.24 0.15 0.04 -0.04 1.64 2.03 3g3aA1 LEU 84 HB3 0.27 -0.04 0.06 -0.04 1.64 1.89 3g3aA1 LEU 84 HG 0.10 -0.06 -0.46 -0.04 1.64 1.18 3g3aA1 LEU 84 HD13 0.26 -0.01 -0.13 -0.04 0.93 1.01 3g3aA1 LEU 84 HD23 0.29 0.01 -0.09 -0.04 0.89 1.06 3g3aA1 ASN 85 H 0.19 -0.08 -0.09 -0.55 8.53 8.00 3g3aA1 ASN 85 HA 0.16 0.24 0.06 -0.75 4.76 4.47 3g3aA1 ASN 85 HB2 0.09 0.13 -0.09 -0.04 2.88 2.97 3g3aA1 ASN 85 HB3 0.23 -0.23 -0.22 -0.04 2.79 2.53 3g3aA1 ASN 85 HD21 0.06 -0.01 -0.12 -0.04 7.03 6.92 3g3aA1 ASN 85 HD22 0.15 0.08 -0.22 -0.04 7.74 7.72 3g3aA1 ASP 86 H 0.04 0.46 0.20 -0.55 8.40 8.55 3g3aA1 ASP 86 HA 0.02 0.29 0.59 -0.75 4.63 4.78 3g3aA1 ASP 86 HB2 0.07 -0.08 -0.10 -0.04 2.71 2.56 3g3aA1 ASP 86 HB3 0.06 0.03 0.28 -0.04 2.70 3.02 3g3aA1 ASN 87 H -0.04 0.17 0.04 -0.55 8.53 8.15 3g3aA1 ASN 87 HA -0.00 0.31 0.62 -0.75 4.76 4.93 3g3aA1 ASN 87 HB2 -0.01 0.11 -0.07 -0.04 2.88 2.87 3g3aA1 ASN 87 HB3 -0.02 0.01 0.13 -0.04 2.79 2.87 3g3aA1 ASN 87 HD21 0.10 0.39 -0.16 -0.04 7.03 7.32 3g3aA1 ASN 87 HD22 0.10 0.24 -0.33 -0.04 7.74 7.71 3g3aA1 GLN 88 H -0.06 0.52 0.00 -0.55 8.47 8.39 3g3aA1 GLN 88 HA -0.12 0.13 0.85 -0.75 4.36 4.46 3g3aA1 GLN 88 HB2 -0.04 0.13 -0.24 -0.04 2.15 1.95 3g3aA1 GLN 88 HB3 -0.06 -0.08 0.17 -0.04 2.02 2.02 3g3aA1 GLN 88 HG2 -0.03 -0.04 -0.27 -0.04 2.40 2.01 3g3aA1 GLN 88 HG3 -0.03 -0.01 -0.05 -0.04 2.39 2.27 3g3aA1 GLN 88 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.82 3g3aA1 GLN 88 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 3g3aA1 LEU 89 H -0.30 0.04 -0.23 -0.55 8.37 7.33 3g3aA1 LEU 89 HA -0.14 0.23 0.36 -0.75 4.35 4.05 3g3aA1 LEU 89 HB2 -0.59 -0.01 -0.05 -0.04 1.64 0.95 3g3aA1 LEU 89 HB3 -0.16 -0.03 -0.12 -0.04 1.64 1.29 3g3aA1 LEU 89 HG -0.04 0.06 -0.18 -0.04 1.64 1.44 3g3aA1 LEU 89 HD13 0.21 0.02 -0.11 -0.04 0.93 1.00 3g3aA1 LEU 89 HD23 0.08 0.01 -0.45 -0.04 0.89 0.48 3g3aA1 LYS 90 H -0.04 0.17 0.27 -0.55 8.42 8.26 3g3aA1 LYS 90 HA -0.05 0.34 0.66 -0.75 4.32 4.51 3g3aA1 LYS 90 HB2 0.04 -0.03 0.14 -0.04 1.87 1.98 3g3aA1 LYS 90 HB3 0.06 -0.10 0.12 -0.04 1.79 1.84 3g3aA1 LYS 90 HG2 -0.07 0.16 -0.08 -0.04 1.46 1.43 3g3aA1 LYS 90 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.45 3g3aA1 LYS 90 HD2 0.02 -0.14 0.08 -0.04 1.69 1.61 3g3aA1 LYS 90 HD3 -0.05 0.28 0.04 -0.04 1.68 1.91 3g3aA1 LYS 90 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 3g3aA1 LYS 90 HE3 -0.02 0.03 0.04 -0.04 2.99 2.99 3g3aA1 SER 91 H 0.22 0.21 0.17 -0.55 8.46 8.51 3g3aA1 SER 91 HA 0.56 0.08 0.29 -0.75 4.49 4.66 3g3aA1 SER 91 HB2 0.15 0.10 -0.13 -0.04 3.95 4.02 3g3aA1 SER 91 HB3 0.19 0.09 -0.17 -0.04 3.93 4.00 3g3aA1 ILE 92 H 0.11 0.17 0.08 -0.55 8.25 8.06 3g3aA1 ILE 92 HA 0.10 0.22 0.82 -0.75 4.18 4.56 3g3aA1 ILE 92 HB -0.08 -0.10 0.05 -0.04 1.89 1.71 3g3aA1 ILE 92 HG12 -0.05 -0.06 -0.24 -0.04 1.49 1.10 3g3aA1 ILE 92 HG13 -0.05 0.02 -0.11 -0.04 1.21 1.04 3g3aA1 ILE 92 HG23 -0.57 0.04 -0.13 -0.04 0.93 0.22 3g3aA1 ILE 92 HD13 0.40 0.06 -0.10 -0.04 0.88 1.20 3g3aA1 PRO 93 HA -0.07 0.04 0.47 -0.51 4.44 4.37 3g3aA1 PRO 93 HB2 -0.15 -0.06 -0.04 -0.04 2.28 1.98 3g3aA1 PRO 93 HB3 -0.09 0.05 0.05 -0.04 2.02 1.99 3g3aA1 PRO 93 HG2 -0.07 0.09 -0.19 -0.04 2.03 1.82 3g3aA1 PRO 93 HG3 -0.03 0.15 0.03 -0.04 2.03 2.13 3g3aA1 PRO 93 HD2 -0.05 0.07 0.15 -0.04 3.68 3.80 3g3aA1 PRO 93 HD3 0.04 0.22 0.14 -0.04 3.65 4.01 3g3aA1 ARG 94 H -0.16 0.13 0.19 -0.55 8.46 8.07 3g3aA1 ARG 94 HA -0.76 -0.02 0.42 -0.75 4.34 3.22 3g3aA1 ARG 94 HB2 -0.10 0.02 0.19 -0.04 1.90 1.97 3g3aA1 ARG 94 HB3 -0.16 0.02 0.15 -0.04 1.80 1.78 3g3aA1 ARG 94 HG2 -0.18 0.04 -0.13 -0.04 1.67 1.35 3g3aA1 ARG 94 HG3 -0.07 -0.04 0.07 -0.04 1.67 1.59 3g3aA1 ARG 94 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 3g3aA1 ARG 94 HD3 -0.04 0.01 0.01 -0.04 3.22 3.15 3g3aA1 GLY 95 H -2.48 0.11 0.20 -0.55 8.43 5.72 3g3aA1 GLY 95 HA2 -0.35 0.04 0.35 -0.51 4.01 3.54 3g3aA1 GLY 95 HA3 -0.29 0.18 0.58 -0.51 4.01 3.98 3g3aA1 ALA 96 H -0.76 0.46 -0.07 -0.55 8.40 7.48 3g3aA1 ALA 96 HA -0.10 -0.01 0.13 -0.75 4.34 3.60 3g3aA1 ALA 96 HB3 -0.26 0.00 0.01 -0.04 1.41 1.12 3g3aA1 PHE 97 H -0.02 0.03 -0.35 -0.55 8.34 7.45 3g3aA1 PHE 97 HA -0.04 0.22 0.71 -0.75 4.62 4.76 3g3aA1 PHE 97 HB2 -0.89 -0.01 -0.09 -0.04 3.15 2.12 3g3aA1 PHE 97 HB3 -0.50 0.11 0.03 -0.04 3.06 2.66 3g3aA1 PHE 97 HD2 -1.53 0.09 -0.23 -0.04 7.28 5.57 3g3aA1 PHE 97 HE2 -0.32 0.01 -0.14 -0.04 7.38 6.88 3g3aA1 PHE 97 HZ -0.11 0.01 -0.13 -0.04 7.32 7.05 3g3aA1 ASP 98 H 0.17 0.32 -0.26 -0.55 8.40 8.08 3g3aA1 ASP 98 HA 0.31 0.11 0.19 -0.75 4.63 4.47 3g3aA1 ASP 98 HB2 0.10 0.13 0.11 -0.04 2.71 3.01 3g3aA1 ASP 98 HB3 0.15 0.04 0.01 -0.04 2.70 2.85 3g3aA1 ASN 99 H 0.14 0.07 -0.31 -0.55 8.53 7.88 3g3aA1 ASN 99 HA 0.10 0.18 0.67 -0.75 4.76 4.96 3g3aA1 ASN 99 HB2 0.11 -0.04 -0.01 -0.04 2.88 2.90 3g3aA1 ASN 99 HB3 0.08 0.07 0.13 -0.04 2.79 3.03 3g3aA1 ASN 99 HD21 0.05 -0.10 0.02 -0.04 7.03 6.95 3g3aA1 ASN 99 HD22 0.06 0.58 0.21 -0.04 7.74 8.55 3g3aA1 LEU 100 H 0.16 0.41 -0.58 -0.55 8.37 7.81 3g3aA1 LEU 100 HA 0.07 0.19 0.38 -0.75 4.35 4.24 3g3aA1 LEU 100 HB2 0.08 0.13 0.17 -0.04 1.64 1.98 3g3aA1 LEU 100 HB3 -0.00 -0.01 0.10 -0.04 1.64 1.69 3g3aA1 LEU 100 HG 0.15 -0.12 -0.09 -0.04 1.64 1.54 3g3aA1 LEU 100 HD13 -0.23 -0.03 -0.03 -0.04 0.93 0.60 3g3aA1 LEU 100 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 3g3aA1 LYS 101 H 0.07 0.44 0.03 -0.55 8.42 8.41 3g3aA1 LYS 101 HA 0.09 0.08 0.22 -0.75 4.32 3.95 3g3aA1 LYS 101 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 3g3aA1 LYS 101 HB3 0.07 -0.03 0.02 -0.04 1.79 1.81 3g3aA1 LYS 101 HG2 0.06 0.16 0.12 -0.04 1.46 1.75 3g3aA1 LYS 101 HG3 0.05 0.19 0.10 -0.04 1.46 1.76 3g3aA1 LYS 101 HD2 0.04 0.02 0.04 -0.04 1.69 1.75 3g3aA1 LYS 101 HD3 0.04 -0.04 0.01 -0.04 1.68 1.64 3g3aA1 LYS 101 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 3g3aA1 LYS 101 HE3 0.05 -0.00 0.05 -0.04 2.99 3.04 3g3aA1 SER 102 H 0.04 0.04 -0.45 -0.55 8.46 7.54 3g3aA1 SER 102 HA 0.03 0.13 0.79 -0.75 4.49 4.69 3g3aA1 SER 102 HB2 0.02 -0.01 -0.54 -0.04 3.95 3.38 3g3aA1 SER 102 HB3 0.02 -0.06 -0.16 -0.04 3.93 3.69 3g3aA1 LEU 103 H 0.04 0.18 -0.20 -0.55 8.37 7.85 3g3aA1 LEU 103 HA 0.01 0.02 0.40 -0.75 4.35 4.02 3g3aA1 LEU 103 HB2 0.02 0.04 0.09 -0.04 1.64 1.74 3g3aA1 LEU 103 HB3 0.07 -0.00 0.02 -0.04 1.64 1.68 3g3aA1 LEU 103 HG 0.00 -0.03 -0.31 -0.04 1.64 1.26 3g3aA1 LEU 103 HD13 -0.09 0.03 -0.20 -0.04 0.93 0.62 3g3aA1 LEU 103 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.68 3g3aA1 THR 104 H 0.04 0.55 0.49 -0.55 8.28 8.81 3g3aA1 THR 104 HA -0.05 0.16 0.84 -0.75 4.39 4.59 3g3aA1 THR 104 HB -0.06 -0.07 0.14 -0.04 4.32 4.29 3g3aA1 THR 104 HG23 0.03 0.05 -0.03 -0.04 1.22 1.23 3g3aA1 HIS 105 H 0.03 0.41 0.38 -0.55 8.41 8.68 3g3aA1 HIS 105 HA -0.20 0.36 0.99 -0.75 4.63 5.03 3g3aA1 HIS 105 HB2 -0.21 -0.11 0.10 -0.04 3.26 3.00 3g3aA1 HIS 105 HB3 -1.27 -0.03 -0.07 -0.04 3.20 1.79 3g3aA1 HIS 105 HD2 -2.12 -0.03 -0.08 -0.04 6.97 4.70 3g3aA1 HIS 105 HE1 -0.11 -0.02 -0.05 -0.04 7.75 7.52 3g3aA1 ILE 106 H -0.20 0.70 0.36 -0.55 8.25 8.56 3g3aA1 ILE 106 HA -0.03 0.38 0.91 -0.75 4.18 4.68 3g3aA1 ILE 106 HB -0.19 0.03 -0.11 -0.04 1.89 1.58 3g3aA1 ILE 106 HG12 -0.07 -0.01 -0.10 -0.04 1.49 1.27 3g3aA1 ILE 106 HG13 -0.22 0.07 0.11 -0.04 1.21 1.13 3g3aA1 ILE 106 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.73 3g3aA1 ILE 106 HD13 -0.86 -0.02 -0.13 -0.04 0.88 -0.17 3g3aA1 TRP 107 H 0.48 0.42 0.35 -0.55 7.97 8.67 3g3aA1 TRP 107 HA 0.12 0.28 0.89 -0.75 4.62 5.15 3g3aA1 TRP 107 HB2 0.06 -0.19 0.25 -0.04 3.23 3.31 3g3aA1 TRP 107 HB3 0.07 -0.03 0.05 -0.04 3.23 3.29 3g3aA1 TRP 107 HD1 0.12 -0.03 -0.18 -0.04 7.22 7.08 3g3aA1 TRP 107 HE1 0.15 0.21 -0.12 -0.04 10.20 10.40 3g3aA1 TRP 107 HE3 0.01 0.07 -0.21 -0.04 7.59 7.42 3g3aA1 TRP 107 HZ2 -0.16 0.05 -0.10 -0.04 7.44 7.19 3g3aA1 TRP 107 HZ3 -0.06 -0.03 -0.23 -0.04 7.13 6.76 3g3aA1 TRP 107 HH2 -0.32 0.02 -0.11 -0.04 7.19 6.73 3g3aA1 LEU 108 H 0.21 0.17 0.10 -0.55 8.37 8.31 3g3aA1 LEU 108 HA 0.37 0.18 0.62 -0.75 4.35 4.77 3g3aA1 LEU 108 HB2 0.15 -0.00 -0.08 -0.04 1.64 1.66 3g3aA1 LEU 108 HB3 0.29 -0.01 -0.05 -0.04 1.64 1.84 3g3aA1 LEU 108 HG 0.09 -0.05 -0.46 -0.04 1.64 1.18 3g3aA1 LEU 108 HD13 0.05 0.01 -0.13 -0.04 0.93 0.81 3g3aA1 LEU 108 HD23 0.18 0.02 -0.16 -0.04 0.89 0.89 3g3aA1 LEU 109 H 0.18 0.00 0.05 -0.55 8.37 8.06 3g3aA1 LEU 109 HA 0.23 0.12 0.37 -0.75 4.35 4.32 3g3aA1 LEU 109 HB2 -0.01 0.08 0.23 -0.04 1.64 1.89 3g3aA1 LEU 109 HB3 0.04 -0.03 0.08 -0.04 1.64 1.69 3g3aA1 LEU 109 HG -0.30 0.04 -0.27 -0.04 1.64 1.08 3g3aA1 LEU 109 HD13 -0.64 -0.01 0.05 -0.04 0.93 0.30 3g3aA1 LEU 109 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 3g3aA1 ASN 110 H 0.02 0.18 0.23 -0.55 8.53 8.43 3g3aA1 ASN 110 HA -0.01 0.08 0.39 -0.75 4.76 4.47 3g3aA1 ASN 110 HB2 0.03 -0.02 0.27 -0.04 2.88 3.12 3g3aA1 ASN 110 HB3 0.02 0.07 0.29 -0.04 2.79 3.13 3g3aA1 ASN 110 HD21 0.24 0.01 0.01 -0.04 7.03 7.25 3g3aA1 ASN 110 HD22 0.21 0.02 0.02 -0.04 7.74 7.95 3g3aA1 ASN 111 H -0.11 0.14 0.04 -0.55 8.53 8.06 3g3aA1 ASN 111 HA -0.30 0.36 0.66 -0.75 4.76 4.72 3g3aA1 ASN 111 HB2 -1.03 -0.01 0.04 -0.04 2.88 1.83 3g3aA1 ASN 111 HB3 -1.53 0.27 -0.08 -0.04 2.79 1.41 3g3aA1 ASN 111 HD21 0.06 0.40 -0.05 -0.04 7.03 7.40 3g3aA1 ASN 111 HD22 0.15 0.47 -0.15 -0.04 7.74 8.18 3g3aA1 PRO 112 HA -0.11 0.04 0.70 -0.51 4.44 4.56 3g3aA1 PRO 112 HB2 -0.07 -0.03 0.15 -0.04 2.28 2.29 3g3aA1 PRO 112 HB3 -0.08 -0.02 0.10 -0.04 2.02 1.98 3g3aA1 PRO 112 HG2 -0.19 0.11 -0.31 -0.04 2.03 1.60 3g3aA1 PRO 112 HG3 -0.11 0.02 -0.00 -0.04 2.03 1.90 3g3aA1 PRO 112 HD2 -0.30 0.01 0.03 -0.04 3.68 3.39 3g3aA1 PRO 112 HD3 -0.16 0.15 0.10 -0.04 3.65 3.70 3g3aA1 TRP 113 H -0.25 0.43 -0.08 -0.55 7.97 7.53 3g3aA1 TRP 113 HA 0.03 0.10 0.30 -0.75 4.62 4.31 3g3aA1 TRP 113 HB2 0.03 0.00 -0.12 -0.04 3.23 3.11 3g3aA1 TRP 113 HB3 0.04 -0.04 -0.12 -0.04 3.23 3.07 3g3aA1 TRP 113 HD1 0.03 0.02 -0.01 -0.04 7.22 7.23 3g3aA1 TRP 113 HE1 0.05 0.14 -0.06 -0.04 10.20 10.28 3g3aA1 TRP 113 HE3 0.04 0.16 -0.60 -0.04 7.59 7.15 3g3aA1 TRP 113 HZ2 0.09 0.07 -0.08 -0.04 7.44 7.48 3g3aA1 TRP 113 HZ3 0.05 -0.13 -0.62 -0.04 7.13 6.39 3g3aA1 TRP 113 HH2 0.10 0.00 -0.24 -0.04 7.19 7.02 3g3aA1 ASP 114 H 0.28 0.61 0.33 -0.55 8.40 9.08 3g3aA1 ASP 114 HA 0.10 0.12 1.01 -0.75 4.63 5.12 3g3aA1 ASP 114 HB2 0.06 0.15 0.13 -0.04 2.71 3.00 3g3aA1 ASP 114 HB3 0.10 -0.01 0.27 -0.04 2.70 3.02 3g3aA1 CYS 115 H 0.10 0.24 0.14 -0.55 8.50 8.43 3g3aA1 CYS 115 HA 0.08 0.13 0.37 -0.75 4.58 4.41 3g3aA1 CYS 115 HB2 0.07 0.02 0.06 -0.04 2.97 3.07 3g3aA1 CYS 115 HB3 0.05 0.05 0.05 -0.04 2.97 3.08 3g3aA1 ALA 116 H 0.06 0.02 -0.15 -0.55 8.40 7.78 3g3aA1 ALA 116 HA 0.03 0.27 0.61 -0.75 4.34 4.49 3g3aA1 ALA 116 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 3g3aA1 CYS 117 H 0.06 0.21 -0.26 -0.55 8.50 7.96 3g3aA1 CYS 117 HA 0.03 0.21 0.68 -0.75 4.58 4.75 3g3aA1 CYS 117 HB2 0.04 0.19 -0.27 -0.04 2.97 2.88 3g3aA1 CYS 117 HB3 0.06 0.12 0.08 -0.04 2.97 3.19 3g3aA1 SER 118 H 0.03 0.30 0.12 -0.55 8.46 8.37 3g3aA1 SER 118 HA 0.03 0.15 0.29 -0.75 4.49 4.22 3g3aA1 SER 118 HB2 0.02 -0.00 -0.01 -0.04 3.95 3.93 3g3aA1 SER 118 HB3 0.03 0.03 0.00 -0.04 3.93 3.95 3g3aA1 ASP 119 H 0.04 0.10 -0.22 -0.55 8.40 7.78 3g3aA1 ASP 119 HA 0.04 0.07 0.54 -0.75 4.63 4.53 3g3aA1 ASP 119 HB2 0.07 0.06 -0.04 -0.04 2.71 2.75 3g3aA1 ASP 119 HB3 0.06 -0.00 -0.00 -0.04 2.70 2.71 3g3aA1 ILE 120 H 0.06 0.47 -0.33 -0.55 8.25 7.91 3g3aA1 ILE 120 HA 0.06 -0.04 0.49 -0.75 4.18 3.94 3g3aA1 ILE 120 HB 0.10 0.21 0.06 -0.04 1.89 2.22 3g3aA1 ILE 120 HG12 0.04 0.02 -0.11 -0.04 1.49 1.40 3g3aA1 ILE 120 HG13 -0.04 -0.13 0.07 -0.04 1.21 1.06 3g3aA1 ILE 120 HG23 0.04 0.06 -0.17 -0.04 0.93 0.81 3g3aA1 ILE 120 HD13 0.09 -0.04 -0.06 -0.04 0.88 0.84 3g3aA1 LEU 121 H 0.05 0.36 -0.52 -0.55 8.37 7.72 3g3aA1 LEU 121 HA 0.02 0.13 0.20 -0.75 4.35 3.95 3g3aA1 LEU 121 HB2 0.05 0.10 0.07 -0.04 1.64 1.82 3g3aA1 LEU 121 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 3g3aA1 LEU 121 HG 0.03 0.02 -0.06 -0.04 1.64 1.59 3g3aA1 LEU 121 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 3g3aA1 LEU 121 HD23 0.02 0.01 -0.32 -0.04 0.89 0.56 3g3aA1 TYR 122 H 0.14 0.25 -0.15 -0.55 8.29 7.97 3g3aA1 TYR 122 HA 0.04 0.09 0.50 -0.75 4.56 4.44 3g3aA1 TYR 122 HB2 -0.02 -0.01 0.12 -0.04 3.06 3.11 3g3aA1 TYR 122 HB3 -0.06 0.18 0.08 -0.04 2.98 3.15 3g3aA1 TYR 122 HD2 -0.10 0.13 -0.10 -0.04 7.15 7.05 3g3aA1 TYR 122 HE2 -0.38 0.10 -0.06 -0.04 6.85 6.48 3g3aA1 LEU 123 H -0.01 0.18 -0.16 -0.55 8.37 7.83 3g3aA1 LEU 123 HA -0.26 0.02 0.39 -0.75 4.35 3.74 3g3aA1 LEU 123 HB2 -0.21 -0.10 0.08 -0.04 1.64 1.37 3g3aA1 LEU 123 HB3 -0.23 0.17 0.07 -0.04 1.64 1.60 3g3aA1 LEU 123 HG -0.32 0.02 -0.23 -0.04 1.64 1.07 3g3aA1 LEU 123 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 3g3aA1 LEU 123 HD23 -1.26 -0.00 -0.14 -0.04 0.89 -0.56 3g3aA1 SER 124 H -0.07 0.61 -0.09 -0.55 8.46 8.37 3g3aA1 SER 124 HA -0.07 -0.07 0.19 -0.75 4.49 3.80 3g3aA1 SER 124 HB2 -0.04 0.00 0.02 -0.04 3.95 3.90 3g3aA1 SER 124 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.85 3g3aA1 ARG 125 H -0.03 0.41 -0.31 -0.55 8.46 7.99 3g3aA1 ARG 125 HA -0.03 0.08 0.45 -0.75 4.34 4.09 3g3aA1 ARG 125 HB2 0.01 0.03 0.11 -0.04 1.90 2.02 3g3aA1 ARG 125 HB3 0.01 0.03 0.15 -0.04 1.80 1.95 3g3aA1 ARG 125 HG2 0.01 -0.00 -0.21 -0.04 1.67 1.43 3g3aA1 ARG 125 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.63 3g3aA1 ARG 125 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 3g3aA1 ARG 125 HD3 0.09 -0.04 -0.02 -0.04 3.22 3.21 3g3aA1 TRP 126 H -0.02 0.56 -0.08 -0.55 7.97 7.88 3g3aA1 TRP 126 HA -0.00 0.03 0.33 -0.75 4.62 4.22 3g3aA1 TRP 126 HB2 -0.80 -0.03 0.05 -0.04 3.23 2.41 3g3aA1 TRP 126 HB3 -0.38 -0.00 0.10 -0.04 3.23 2.91 3g3aA1 TRP 126 HD1 0.01 -0.05 -0.10 -0.04 7.22 7.04 3g3aA1 TRP 126 HE1 -0.32 0.11 -0.18 -0.04 10.20 9.77 3g3aA1 TRP 126 HE3 -0.05 0.03 -0.27 -0.04 7.59 7.25 3g3aA1 TRP 126 HZ2 -0.44 0.11 -0.10 -0.04 7.44 6.96 3g3aA1 TRP 126 HZ3 -0.15 -0.04 -0.16 -0.04 7.13 6.75 3g3aA1 TRP 126 HH2 -0.31 0.02 -0.16 -0.04 7.19 6.71 3g3aA1 ILE 127 H 0.17 0.61 -0.11 -0.55 8.25 8.37 3g3aA1 ILE 127 HA -0.10 0.03 0.34 -0.75 4.18 3.70 3g3aA1 ILE 127 HB -0.02 0.06 0.07 -0.04 1.89 1.95 3g3aA1 ILE 127 HG12 0.29 -0.06 -0.02 -0.04 1.49 1.66 3g3aA1 ILE 127 HG13 0.15 0.29 0.05 -0.04 1.21 1.66 3g3aA1 ILE 127 HG23 -0.06 0.02 -0.11 -0.04 0.93 0.74 3g3aA1 ILE 127 HD13 -0.09 -0.04 -0.07 -0.04 0.88 0.65 3g3aA1 SER 128 H -0.07 0.43 -0.15 -0.55 8.46 8.13 3g3aA1 SER 128 HA -0.11 -0.04 0.48 -0.75 4.49 4.06 3g3aA1 SER 128 HB2 -0.08 0.12 0.14 -0.04 3.95 4.09 3g3aA1 SER 128 HB3 -0.08 -0.09 0.03 -0.04 3.93 3.75 3g3aA1 GLN 129 H -0.21 0.39 -0.46 -0.55 8.47 7.64 3g3aA1 GLN 129 HA -0.27 0.05 0.60 -0.75 4.36 3.99 3g3aA1 GLN 129 HB2 -0.27 0.07 0.09 -0.04 2.15 2.00 3g3aA1 GLN 129 HB3 -0.45 -0.07 0.09 -0.04 2.02 1.55 3g3aA1 GLN 129 HG2 -0.14 -0.05 0.01 -0.04 2.40 2.17 3g3aA1 GLN 129 HG3 -0.12 0.07 -0.04 -0.04 2.39 2.26 3g3aA1 GLN 129 HE21 0.07 -0.09 -0.07 -0.04 6.97 6.83 3g3aA1 GLN 129 HE22 -0.02 0.06 -0.07 -0.04 7.69 7.63 3g3aA1 HIS 130 H -0.40 0.38 -0.42 -0.55 8.41 7.43 3g3aA1 HIS 130 HA -0.37 0.09 0.67 -0.75 4.63 4.26 3g3aA1 HIS 130 HB2 -1.43 0.02 0.10 -0.04 3.26 1.91 3g3aA1 HIS 130 HB3 -0.69 -0.09 0.09 -0.04 3.20 2.47 3g3aA1 HIS 130 HD2 -0.26 0.03 -0.04 -0.04 6.97 6.66 3g3aA1 HIS 130 HE1 -0.35 -0.10 -0.09 -0.04 7.75 7.17 3g3aA1 PRO 131 HA -0.18 0.09 0.37 -0.51 4.44 4.21 3g3aA1 PRO 131 HB2 -0.14 -0.03 0.06 -0.04 2.28 2.13 3g3aA1 PRO 131 HB3 -0.14 0.09 0.11 -0.04 2.02 2.04 3g3aA1 PRO 131 HG2 -0.15 -0.02 0.01 -0.04 2.03 1.83 3g3aA1 PRO 131 HG3 -0.15 0.06 0.03 -0.04 2.03 1.93 3g3aA1 PRO 131 HD2 -0.24 0.10 0.01 -0.04 3.68 3.50 3g3aA1 PRO 131 HD3 -0.26 0.23 -0.35 -0.04 3.65 3.23 3g3aA1 GLY 132 H -0.17 0.13 -0.35 -0.55 8.43 7.49 3g3aA1 GLY 132 HA2 -0.20 0.15 0.82 -0.51 4.01 4.28 3g3aA1 GLY 132 HA3 -0.13 0.02 0.30 -0.51 4.01 3.69 3g3aA1 LEU 133 H -0.18 0.36 -0.17 -0.55 8.37 7.83 3g3aA1 LEU 133 HA -0.03 0.41 0.83 -0.75 4.35 4.81 3g3aA1 LEU 133 HB2 -0.09 0.03 -0.02 -0.04 1.64 1.52 3g3aA1 LEU 133 HB3 0.02 -0.08 -0.16 -0.04 1.64 1.38 3g3aA1 LEU 133 HG -0.09 -0.15 -0.17 -0.04 1.64 1.18 3g3aA1 LEU 133 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.77 3g3aA1 LEU 133 HD23 -0.04 0.04 -0.25 -0.04 0.89 0.59 3g3aA1 VAL 134 H -0.22 0.14 -0.04 -0.55 8.24 7.57 3g3aA1 VAL 134 HA -0.07 0.28 0.56 -0.75 4.13 4.14 3g3aA1 VAL 134 HB -0.12 -0.06 -0.04 -0.04 2.12 1.86 3g3aA1 VAL 134 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 3g3aA1 VAL 134 HG23 0.09 0.02 -0.07 -0.04 0.95 0.95 3g3aA1 PHE 135 H -0.24 0.63 0.44 -0.55 8.34 8.62 3g3aA1 PHE 135 HA -0.15 0.01 0.97 -0.75 4.62 4.70 3g3aA1 PHE 135 HB2 -1.32 -0.05 0.01 -0.04 3.15 1.76 3g3aA1 PHE 135 HB3 -0.09 0.20 -0.09 -0.04 3.06 3.04 3g3aA1 PHE 135 HD2 -0.23 0.06 -0.23 -0.04 7.28 6.83 3g3aA1 PHE 135 HE2 -0.23 0.10 -0.02 -0.04 7.38 7.19 3g3aA1 PHE 135 HZ -0.25 0.04 -0.01 -0.04 7.32 7.07 3g3aA1 GLY 136 H 0.06 0.48 0.12 -0.55 8.43 8.54 3g3aA1 GLY 136 HA2 0.14 0.10 0.86 -0.51 4.01 4.59 3g3aA1 GLY 136 HA3 0.10 -0.04 0.38 -0.51 4.01 3.93 3g3aA1 TYR 137 H 0.18 0.12 0.10 -0.55 8.29 8.14 3g3aA1 TYR 137 HA 0.18 0.12 0.27 -0.75 4.56 4.37 3g3aA1 TYR 137 HB2 0.09 -0.05 0.09 -0.04 3.06 3.15 3g3aA1 TYR 137 HB3 0.07 0.05 0.02 -0.04 2.98 3.08 3g3aA1 TYR 137 HD2 0.07 0.04 -0.01 -0.04 7.15 7.20 3g3aA1 TYR 137 HE2 0.02 0.01 -0.03 -0.04 6.85 6.80 3g3aA1 LEU 138 H 0.25 -0.08 -0.68 -0.55 8.37 7.32 3g3aA1 LEU 138 HA 0.16 0.17 0.66 -0.75 4.35 4.59 3g3aA1 LEU 138 HB2 0.12 -0.07 0.08 -0.04 1.64 1.72 3g3aA1 LEU 138 HB3 0.11 0.03 0.11 -0.04 1.64 1.84 3g3aA1 LEU 138 HG 0.14 -0.10 -0.30 -0.04 1.64 1.34 3g3aA1 LEU 138 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 3g3aA1 LEU 138 HD23 0.07 0.06 0.04 -0.04 0.89 1.02 3g3aA1 ASN 139 H 0.12 0.06 0.03 -0.55 8.53 8.19 3g3aA1 ASN 139 HA 0.31 0.27 0.45 -0.75 4.76 5.04 3g3aA1 ASN 139 HB2 0.06 0.03 0.08 -0.04 2.88 3.00 3g3aA1 ASN 139 HB3 0.08 -0.07 0.18 -0.04 2.79 2.94 3g3aA1 ASN 139 HD21 0.07 0.03 -0.02 -0.04 7.03 7.07 3g3aA1 ASN 139 HD22 0.06 -0.01 0.01 -0.04 7.74 7.77 3g3aA1 LEU 140 H -0.06 0.11 0.14 -0.55 8.37 8.02 3g3aA1 LEU 140 HA -1.20 0.14 0.56 -0.75 4.35 3.10 3g3aA1 LEU 140 HB2 -0.54 0.02 0.15 -0.04 1.64 1.22 3g3aA1 LEU 140 HB3 -0.26 -0.07 0.17 -0.04 1.64 1.44 3g3aA1 LEU 140 HG -0.38 -0.01 -0.10 -0.04 1.64 1.11 3g3aA1 LEU 140 HD13 -0.94 0.08 -0.17 -0.04 0.93 -0.15 3g3aA1 LEU 140 HD23 -0.21 0.00 0.06 -0.04 0.89 0.70 3g3aA1 ASP 141 H -0.40 0.69 0.30 -0.55 8.40 8.44 3g3aA1 ASP 141 HA -0.14 0.16 0.70 -0.75 4.63 4.60 3g3aA1 ASP 141 HB2 -0.05 0.15 -0.33 -0.04 2.71 2.44 3g3aA1 ASP 141 HB3 -0.05 -0.13 0.05 -0.04 2.70 2.53 3g3aA1 PRO 142 HA -0.10 0.06 0.36 -0.51 4.44 4.26 3g3aA1 PRO 142 HB2 -0.09 0.02 0.00 -0.04 2.28 2.17 3g3aA1 PRO 142 HB3 -0.13 0.14 0.14 -0.04 2.02 2.12 3g3aA1 PRO 142 HG2 -0.09 -0.01 0.05 -0.04 2.03 1.94 3g3aA1 PRO 142 HG3 -0.12 0.15 0.11 -0.04 2.03 2.13 3g3aA1 PRO 142 HD2 -0.12 0.09 0.17 -0.04 3.68 3.78 3g3aA1 PRO 142 HD3 -0.19 0.25 0.11 -0.04 3.65 3.78 3g3aA1 ASP 143 H -0.06 0.12 -0.41 -0.55 8.40 7.51 3g3aA1 ASP 143 HA -0.03 0.12 0.65 -0.75 4.63 4.63 3g3aA1 ASP 143 HB2 -0.02 0.01 -0.03 -0.04 2.71 2.63 3g3aA1 ASP 143 HB3 -0.01 0.03 0.10 -0.04 2.70 2.79 3g3aA1 SER 144 H -0.02 0.47 -0.37 -0.55 8.46 8.00 3g3aA1 SER 144 HA 0.02 0.10 0.29 -0.75 4.49 4.15 3g3aA1 SER 144 HB2 0.02 -0.12 0.08 -0.04 3.95 3.88 3g3aA1 SER 144 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 3g3aA1 ALA 145 H 0.01 0.16 -0.34 -0.55 8.40 7.69 3g3aA1 ALA 145 HA 0.26 0.10 0.74 -0.75 4.34 4.68 3g3aA1 ALA 145 HB3 -0.18 0.00 -0.03 -0.04 1.41 1.16 3g3aA1 ARG 146 H 0.35 0.22 0.08 -0.55 8.46 8.56 3g3aA1 ARG 146 HA 0.10 0.18 0.72 -0.75 4.34 4.59 3g3aA1 ARG 146 HB2 0.12 -0.07 -0.00 -0.04 1.90 1.91 3g3aA1 ARG 146 HB3 0.09 0.02 -0.21 -0.04 1.80 1.66 3g3aA1 ARG 146 HG2 0.06 0.08 -0.42 -0.04 1.67 1.34 3g3aA1 ARG 146 HG3 0.07 0.00 -0.33 -0.04 1.67 1.37 3g3aA1 ARG 146 HD2 0.05 -0.10 -0.04 -0.04 3.22 3.08 3g3aA1 ARG 146 HD3 0.04 0.28 -0.09 -0.04 3.22 3.41 3g3aA1 CYS 147 H 0.11 0.66 0.15 -0.55 8.50 8.86 3g3aA1 CYS 147 HA 0.21 0.05 0.40 -0.75 4.58 4.49 3g3aA1 CYS 147 HB2 0.07 -0.18 0.09 -0.04 2.97 2.91 3g3aA1 CYS 147 HB3 0.09 0.00 0.07 -0.04 2.97 3.09 3g3aA1 SER 148 H 0.12 0.68 0.28 -0.55 8.46 8.99 3g3aA1 SER 148 HA 0.04 0.06 0.52 -0.75 4.49 4.36 3g3aA1 SER 148 HB2 0.01 -0.02 0.09 -0.04 3.95 4.00 3g3aA1 SER 148 HB3 0.00 -0.04 0.14 -0.04 3.93 4.00 3g3aA1 GLY 149 H 0.03 0.18 0.11 -0.55 8.43 8.20 3g3aA1 GLY 149 HA2 0.02 0.03 0.40 -0.51 4.01 3.95 3g3aA1 GLY 149 HA3 0.03 0.11 0.46 -0.51 4.01 4.09 3g3aA1 THR 150 H 0.04 0.46 -0.07 -0.55 8.28 8.15 3g3aA1 THR 150 HA 0.03 0.11 0.33 -0.75 4.39 4.11 3g3aA1 THR 150 HB 0.03 0.01 0.07 -0.04 4.32 4.39 3g3aA1 THR 150 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 3g3aA1 ASN 151 H 0.05 0.28 -0.37 -0.55 8.53 7.94 3g3aA1 ASN 151 HA 0.06 0.11 0.19 -0.75 4.76 4.37 3g3aA1 ASN 151 HB2 0.03 -0.00 -0.15 -0.04 2.88 2.72 3g3aA1 ASN 151 HB3 0.03 0.08 0.07 -0.04 2.79 2.93 3g3aA1 ASN 151 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.97 3g3aA1 ASN 151 HD22 0.05 0.04 -0.05 -0.04 7.74 7.74 3g3aA1 THR 152 H 0.04 -0.03 -0.40 -0.55 8.28 7.34 3g3aA1 THR 152 HA 0.02 0.25 0.87 -0.75 4.39 4.77 3g3aA1 THR 152 HB 0.02 0.06 0.06 -0.04 4.32 4.41 3g3aA1 THR 152 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 3g3aA1 PRO 153 HA 0.02 0.29 0.54 -0.51 4.44 4.78 3g3aA1 PRO 153 HB2 -0.01 -0.08 0.06 -0.04 2.28 2.20 3g3aA1 PRO 153 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 3g3aA1 PRO 153 HG2 -0.01 0.03 0.08 -0.04 2.03 2.10 3g3aA1 PRO 153 HG3 0.00 0.13 0.10 -0.04 2.03 2.22 3g3aA1 PRO 153 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 3g3aA1 PRO 153 HD3 0.01 0.17 0.26 -0.04 3.65 4.05 3g3aA1 VAL 154 H -0.01 0.72 0.27 -0.55 8.24 8.68 3g3aA1 VAL 154 HA -0.01 0.01 0.36 -0.75 4.13 3.74 3g3aA1 VAL 154 HB -0.17 0.08 -0.02 -0.04 2.12 1.97 3g3aA1 VAL 154 HG13 -0.23 0.00 -0.28 -0.04 0.97 0.43 3g3aA1 VAL 154 HG23 -0.14 -0.01 -0.30 -0.04 0.95 0.45 3g3aA1 ARG 155 H -0.05 0.15 -0.25 -0.55 8.46 7.76 3g3aA1 ARG 155 HA -0.05 0.14 0.37 -0.75 4.34 4.05 3g3aA1 ARG 155 HB2 -0.06 0.02 0.06 -0.04 1.90 1.89 3g3aA1 ARG 155 HB3 -0.06 0.02 0.04 -0.04 1.80 1.76 3g3aA1 ARG 155 HG2 -0.04 -0.07 -0.22 -0.04 1.67 1.30 3g3aA1 ARG 155 HG3 -0.05 0.03 -0.28 -0.04 1.67 1.33 3g3aA1 ARG 155 HD2 -0.06 0.19 -0.25 -0.04 3.22 3.06 3g3aA1 ARG 155 HD3 -0.05 -0.08 -0.23 -0.04 3.22 2.82 3g3aA1 ALA 156 H -0.02 0.30 -0.64 -0.55 8.40 7.50 3g3aA1 ALA 156 HA -0.02 0.11 0.60 -0.75 4.34 4.27 3g3aA1 ALA 156 HB3 -0.01 0.01 0.02 -0.04 1.41 1.40 3g3aA1 VAL 157 H -0.01 0.22 -0.15 -0.55 8.24 7.75 3g3aA1 VAL 157 HA 0.00 -0.05 0.36 -0.75 4.13 3.69 3g3aA1 VAL 157 HB -0.00 0.07 0.08 -0.04 2.12 2.22 3g3aA1 VAL 157 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.78 3g3aA1 VAL 157 HG23 0.02 -0.03 0.02 -0.04 0.95 0.92 3g3aA1 THR 158 H 0.00 0.10 0.19 -0.55 8.28 8.03 3g3aA1 THR 158 HA 0.00 0.24 0.80 -0.75 4.39 4.68 3g3aA1 THR 158 HB -0.00 -0.06 0.11 -0.04 4.32 4.33 3g3aA1 THR 158 HG23 -0.01 0.09 -0.07 -0.04 1.22 1.19 3g3aA1 GLU 159 H 0.01 0.18 0.11 -0.55 8.60 8.36 3g3aA1 GLU 159 HA 0.02 0.06 0.17 -0.75 4.29 3.78 3g3aA1 GLU 159 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 3g3aA1 GLU 159 HB3 0.01 0.00 0.10 -0.04 1.99 2.07 3g3aA1 GLU 159 HG2 0.01 0.03 -0.09 -0.04 2.34 2.25 3g3aA1 GLU 159 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 3g3aA1 ALA 160 H 0.01 0.03 -0.26 -0.55 8.40 7.63 3g3aA1 ALA 160 HA 0.01 0.13 0.40 -0.75 4.34 4.12 3g3aA1 ALA 160 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 3g3aA1 SER 161 H 0.01 0.31 -0.12 -0.55 8.46 8.11 3g3aA1 SER 161 HA 0.01 0.19 0.90 -0.75 4.49 4.84 3g3aA1 SER 161 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 3g3aA1 SER 161 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 3g3aA1 THR 162 H 0.02 0.27 -0.34 -0.55 8.28 7.68 3g3aA1 THR 162 HA 0.02 0.34 0.85 -0.75 4.39 4.85 3g3aA1 THR 162 HB 0.03 -0.16 -0.40 -0.04 4.32 3.74 3g3aA1 THR 162 HG23 0.03 0.09 -0.31 -0.04 1.22 0.99 3g3aA1 SER 163 H 0.02 0.47 0.32 -0.55 8.46 8.73 3g3aA1 SER 163 HA 0.02 0.20 0.52 -0.75 4.49 4.47 3g3aA1 SER 163 HB2 0.02 0.13 -0.12 -0.04 3.95 3.93 3g3aA1 SER 163 HB3 0.02 -0.23 0.01 -0.04 3.93 3.69 3g3aA1 PRO 164 HA 0.02 -0.00 0.69 -0.51 4.44 4.64 3g3aA1 PRO 164 HB2 0.01 0.08 0.05 -0.04 2.28 2.37 3g3aA1 PRO 164 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 3g3aA1 PRO 164 HG2 0.01 0.07 0.08 -0.04 2.03 2.14 3g3aA1 PRO 164 HG3 0.01 0.08 0.08 -0.04 2.03 2.17 3g3aA1 PRO 164 HD2 0.01 0.14 0.25 -0.04 3.68 4.04 3g3aA1 PRO 164 HD3 0.01 0.21 0.15 -0.04 3.65 3.98 3g3aA1 SER 165 H 0.01 0.13 -0.17 -0.55 8.46 7.88 3g3aA1 SER 165 HA 0.01 0.16 0.48 -0.75 4.49 4.39 3g3aA1 SER 165 HB2 0.01 0.05 0.07 -0.04 3.95 4.03 3g3aA1 SER 165 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 3g3aA1 LYS 166 H 0.02 0.17 -0.50 -0.55 8.42 7.56 3g3aA1 LYS 166 HA 0.02 0.23 0.66 -0.75 4.32 4.48 3g3aA1 LYS 166 HB2 0.02 0.08 -0.12 -0.04 1.87 1.82 3g3aA1 LYS 166 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 3g3aA1 LYS 166 HG2 0.02 -0.01 -0.25 -0.04 1.46 1.17 3g3aA1 LYS 166 HG3 0.02 0.04 -0.08 -0.04 1.46 1.40 3g3aA1 LYS 166 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 3g3aA1 LYS 166 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 3g3aA1 LYS 166 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 3g3aA1 LYS 166 HE3 0.02 0.06 -0.04 -0.04 2.99 2.98 3g3aA1 CYS 167 H 0.02 0.31 -0.44 -0.55 8.50 7.83 3g3aA1 CYS 167 HA 0.03 0.21 0.62 -0.75 4.58 4.69 3g3aA1 CYS 167 HB2 0.02 0.12 0.08 -0.04 2.97 3.15 3g3aA1 CYS 167 HB3 0.02 0.00 0.06 -0.04 2.97 3.01