============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 13 0.900 3.637 37.572 34.454 -99.200 -91.000 PHE 20 1.000 -0.743 27.039 35.407 -99.200 -91.000 TYR 21 0.840 3.005 25.668 32.213 -99.200 -91.000 PHE 26 1.000 5.630 19.951 31.218 -99.200 -91.000 PHE 28 1.000 9.631 23.750 33.960 -99.200 -91.000 HIS 37 0.900 14.533 28.031 36.002 -99.200 -91.000 HIS 41 0.900 6.045 14.214 30.460 -99.200 -91.000 PHE 46 1.000 6.459 24.059 28.994 -99.200 -91.000 TYR 49 0.840 15.119 30.654 26.609 -99.200 -91.000 PHE 66 1.000 0.166 20.766 29.478 -99.200 -91.000 HIS 106 0.900 0.665 31.126 27.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g12B1 SER 2 HA 0.00 -0.04 0.12 -0.75 4.49 3.82 3g12B1 SER 2 HB2 0.00 -0.02 0.10 -0.04 3.95 4.00 3g12B1 SER 2 HB3 0.00 -0.01 0.06 -0.04 3.93 3.93 3g12B1 LEU 3 H 0.00 0.34 0.09 -0.55 8.37 8.26 3g12B1 LEU 3 HA 0.01 0.11 0.75 -0.75 4.35 4.46 3g12B1 LEU 3 HB2 0.00 0.01 -0.14 -0.04 1.64 1.47 3g12B1 LEU 3 HB3 0.01 -0.02 0.04 -0.04 1.64 1.62 3g12B1 LEU 3 HG 0.00 0.03 -0.00 -0.04 1.64 1.63 3g12B1 LEU 3 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 3g12B1 LEU 3 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.72 3g12B1 LEU 4 H 0.01 0.26 0.10 -0.55 8.37 8.19 3g12B1 LEU 4 HA 0.01 0.16 0.66 -0.75 4.35 4.43 3g12B1 LEU 4 HB2 0.01 -0.04 0.01 -0.04 1.64 1.59 3g12B1 LEU 4 HB3 0.01 0.09 -0.14 -0.04 1.64 1.56 3g12B1 LEU 4 HG 0.01 0.02 -0.27 -0.04 1.64 1.36 3g12B1 LEU 4 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 3g12B1 LEU 4 HD23 0.01 0.02 0.06 -0.04 0.89 0.95 3g12B1 ILE 5 H 0.02 0.18 0.07 -0.55 8.25 7.97 3g12B1 ILE 5 HA 0.02 0.00 0.84 -0.75 4.18 4.29 3g12B1 ILE 5 HB 0.03 0.00 0.07 -0.04 1.89 1.94 3g12B1 ILE 5 HG12 0.03 0.01 0.07 -0.04 1.49 1.56 3g12B1 ILE 5 HG13 0.04 0.03 -0.02 -0.04 1.21 1.22 3g12B1 ILE 5 HG23 0.01 0.01 -0.00 -0.04 0.93 0.91 3g12B1 ILE 5 HD13 0.04 0.00 -0.06 -0.04 0.88 0.82 3g12B1 THR 6 H 0.03 0.13 0.18 -0.55 8.28 8.07 3g12B1 THR 6 HA 0.04 0.40 1.06 -0.75 4.39 5.14 3g12B1 THR 6 HB 0.03 0.01 0.09 -0.04 4.32 4.40 3g12B1 THR 6 HG23 0.02 0.03 -0.17 -0.04 1.22 1.06 3g12B1 SER 7 H 0.04 0.09 0.17 -0.55 8.46 8.21 3g12B1 SER 7 HA 0.08 0.19 0.73 -0.75 4.49 4.74 3g12B1 SER 7 HB2 0.05 0.11 0.05 -0.04 3.95 4.12 3g12B1 SER 7 HB3 0.05 0.04 -0.14 -0.04 3.93 3.84 3g12B1 ILE 8 H 0.13 0.59 0.23 -0.55 8.25 8.65 3g12B1 ILE 8 HA 0.06 0.13 0.79 -0.75 4.18 4.40 3g12B1 ILE 8 HB 0.43 -0.03 0.10 -0.04 1.89 2.34 3g12B1 ILE 8 HG12 0.15 -0.05 -0.19 -0.04 1.49 1.36 3g12B1 ILE 8 HG13 0.13 0.02 -0.08 -0.04 1.21 1.25 3g12B1 ILE 8 HG23 0.14 0.01 -0.10 -0.04 0.93 0.93 3g12B1 ILE 8 HD13 0.06 0.03 -0.11 -0.04 0.88 0.82 3g12B1 THR 9 H -0.00 0.23 0.11 -0.55 8.28 8.07 3g12B1 THR 9 HA -0.11 0.28 1.04 -0.75 4.39 4.85 3g12B1 THR 9 HB -0.06 -0.01 0.03 -0.04 4.32 4.24 3g12B1 THR 9 HG23 -0.06 -0.01 -0.22 -0.04 1.22 0.90 3g12B1 ILE 10 H -0.16 0.71 0.28 -0.55 8.25 8.53 3g12B1 ILE 10 HA -0.02 0.16 0.95 -0.75 4.18 4.51 3g12B1 ILE 10 HB -0.16 0.01 0.11 -0.04 1.89 1.81 3g12B1 ILE 10 HG12 -0.04 0.05 -0.08 -0.04 1.49 1.37 3g12B1 ILE 10 HG13 -0.07 -0.05 -0.42 -0.04 1.21 0.62 3g12B1 ILE 10 HG23 0.12 -0.02 -0.22 -0.04 0.93 0.77 3g12B1 ILE 10 HD13 -0.05 -0.00 -0.12 -0.04 0.88 0.67 3g12B1 ASN 11 H -0.01 0.20 0.08 -0.55 8.53 8.26 3g12B1 ASN 11 HA 0.06 0.12 0.84 -0.75 4.76 5.02 3g12B1 ASN 11 HB2 -0.02 -0.00 0.15 -0.04 2.88 2.96 3g12B1 ASN 11 HB3 -0.01 0.04 -0.05 -0.04 2.79 2.73 3g12B1 ASN 11 HD21 -0.17 0.03 -0.09 -0.04 7.03 6.76 3g12B1 ASN 11 HD22 -0.07 0.00 0.01 -0.04 7.74 7.64 3g12B1 THR 12 H 0.03 0.97 0.40 -0.55 8.28 9.12 3g12B1 THR 12 HA 0.02 0.21 0.96 -0.75 4.39 4.82 3g12B1 THR 12 HB 0.06 0.07 -0.24 -0.04 4.32 4.16 3g12B1 THR 12 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 3g12B1 SER 13 H -0.11 0.22 0.12 -0.55 8.46 8.14 3g12B1 SER 13 HA -0.11 0.39 0.99 -0.75 4.49 5.00 3g12B1 SER 13 HB2 -0.23 -0.06 0.14 -0.04 3.95 3.75 3g12B1 SER 13 HB3 -0.13 0.13 -0.29 -0.04 3.93 3.60 3g12B1 HIS 14 H -0.03 0.07 -0.22 -0.55 8.41 7.68 3g12B1 HIS 14 HA -0.02 0.25 0.79 -0.75 4.63 4.90 3g12B1 HIS 14 HB2 -0.02 -0.04 0.04 -0.04 3.26 3.21 3g12B1 HIS 14 HB3 -0.02 -0.03 0.13 -0.04 3.20 3.24 3g12B1 HIS 14 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.90 3g12B1 HIS 14 HE1 -0.03 0.05 -0.00 -0.04 7.75 7.72 3g12B1 LEU 15 H -0.02 0.30 -0.25 -0.55 8.37 7.85 3g12B1 LEU 15 HA -0.05 0.09 0.19 -0.75 4.35 3.82 3g12B1 LEU 15 HB2 -0.04 0.08 0.04 -0.04 1.64 1.68 3g12B1 LEU 15 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.51 3g12B1 LEU 15 HG -0.04 0.08 -0.14 -0.04 1.64 1.49 3g12B1 LEU 15 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.70 3g12B1 LEU 15 HD23 -0.20 -0.00 -0.13 -0.04 0.89 0.51 3g12B1 GLN 16 H -0.02 0.13 -0.16 -0.55 8.47 7.87 3g12B1 GLN 16 HA -0.09 0.00 0.33 -0.75 4.36 3.85 3g12B1 GLN 16 HB2 0.00 0.00 0.07 -0.04 2.15 2.17 3g12B1 GLN 16 HB3 -0.01 0.07 0.01 -0.04 2.02 2.05 3g12B1 GLN 16 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.31 3g12B1 GLN 16 HG3 -0.01 0.06 0.01 -0.04 2.39 2.42 3g12B1 GLN 16 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.89 3g12B1 GLN 16 HE22 -0.03 0.02 0.01 -0.04 7.69 7.66 3g12B1 GLY 17 H 0.03 0.12 -0.20 -0.55 8.43 7.84 3g12B1 GLY 17 HA2 0.03 0.12 0.46 -0.51 4.01 4.11 3g12B1 GLY 17 HA3 0.02 0.16 0.31 -0.51 4.01 4.00 3g12B1 MET 18 H 0.04 0.51 -0.11 -0.55 8.47 8.36 3g12B1 MET 18 HA 0.15 0.04 0.50 -0.75 4.52 4.46 3g12B1 MET 18 HB2 0.03 0.07 0.03 -0.04 2.15 2.23 3g12B1 MET 18 HB3 0.19 -0.00 -0.04 -0.04 2.03 2.14 3g12B1 MET 18 HG2 0.09 0.06 -0.02 -0.04 2.63 2.72 3g12B1 MET 18 HG3 0.11 -0.06 -0.12 -0.04 2.56 2.45 3g12B1 MET 18 HE3 0.30 0.02 -0.08 -0.04 2.10 2.30 3g12B1 LEU 19 H -0.07 0.53 -0.13 -0.55 8.37 8.16 3g12B1 LEU 19 HA -0.30 0.03 0.45 -0.75 4.35 3.78 3g12B1 LEU 19 HB2 -0.17 0.06 0.16 -0.04 1.64 1.65 3g12B1 LEU 19 HB3 -0.18 0.01 -0.07 -0.04 1.64 1.36 3g12B1 LEU 19 HG -0.48 0.03 -0.01 -0.04 1.64 1.13 3g12B1 LEU 19 HD13 -0.74 -0.03 -0.14 -0.04 0.93 -0.02 3g12B1 LEU 19 HD23 -0.87 -0.01 -0.08 -0.04 0.89 -0.11 3g12B1 GLY 20 H 0.02 0.49 -0.10 -0.55 8.43 8.30 3g12B1 GLY 20 HA2 0.05 0.03 0.43 -0.51 4.01 4.00 3g12B1 GLY 20 HA3 0.04 0.09 0.32 -0.51 4.01 3.95 3g12B1 PHE 21 H 0.19 0.49 -0.17 -0.55 8.34 8.30 3g12B1 PHE 21 HA -0.09 0.07 0.39 -0.75 4.62 4.23 3g12B1 PHE 21 HB2 -0.10 0.17 0.19 -0.04 3.15 3.37 3g12B1 PHE 21 HB3 -0.26 0.01 0.17 -0.04 3.06 2.94 3g12B1 PHE 21 HD2 -0.77 0.05 -0.11 -0.04 7.28 6.41 3g12B1 PHE 21 HE2 -0.14 0.05 -0.16 -0.04 7.38 7.08 3g12B1 PHE 21 HZ -0.04 -0.00 -0.34 -0.04 7.32 6.90 3g12B1 TYR 22 H 0.35 0.61 -0.11 -0.55 8.29 8.59 3g12B1 TYR 22 HA 0.21 0.03 0.43 -0.75 4.56 4.47 3g12B1 TYR 22 HB2 0.52 0.13 0.06 -0.04 3.06 3.73 3g12B1 TYR 22 HB3 0.48 -0.07 0.03 -0.04 2.98 3.38 3g12B1 TYR 22 HD2 0.14 0.13 -0.00 -0.04 7.15 7.38 3g12B1 TYR 22 HE2 0.26 -0.04 -0.08 -0.04 6.85 6.95 3g12B1 ARG 23 H 0.27 0.46 -0.30 -0.55 8.46 8.34 3g12B1 ARG 23 HA 0.24 0.30 0.69 -0.75 4.34 4.81 3g12B1 ARG 23 HB2 0.13 0.12 0.17 -0.04 1.90 2.27 3g12B1 ARG 23 HB3 0.10 -0.05 -0.03 -0.04 1.80 1.78 3g12B1 ARG 23 HG2 0.26 0.06 0.12 -0.04 1.67 2.08 3g12B1 ARG 23 HG3 0.38 0.03 0.06 -0.04 1.67 2.10 3g12B1 ARG 23 HD2 0.10 -0.01 -0.07 -0.04 3.22 3.20 3g12B1 ARG 23 HD3 0.11 -0.02 -0.01 -0.04 3.22 3.26 3g12B1 ILE 24 H -0.01 0.41 -0.17 -0.55 8.25 7.93 3g12B1 ILE 24 HA -0.06 0.02 0.33 -0.75 4.18 3.71 3g12B1 ILE 24 HB -0.24 0.17 0.12 -0.04 1.89 1.90 3g12B1 ILE 24 HG12 -0.06 -0.08 -0.02 -0.04 1.49 1.29 3g12B1 ILE 24 HG13 -0.04 0.07 0.07 -0.04 1.21 1.27 3g12B1 ILE 24 HG23 -0.16 -0.03 -0.12 -0.04 0.93 0.58 3g12B1 ILE 24 HD13 -0.09 -0.04 -0.21 -0.04 0.88 0.50 3g12B1 ILE 25 H -0.13 0.25 -0.25 -0.55 8.25 7.57 3g12B1 ILE 25 HA -0.21 0.02 0.41 -0.75 4.18 3.64 3g12B1 ILE 25 HB -0.03 0.00 0.08 -0.04 1.89 1.90 3g12B1 ILE 25 HG12 -0.26 -0.02 -0.08 -0.04 1.49 1.08 3g12B1 ILE 25 HG13 -0.48 0.13 -0.05 -0.04 1.21 0.77 3g12B1 ILE 25 HG23 -0.66 -0.02 -0.16 -0.04 0.93 0.04 3g12B1 ILE 25 HD13 -0.16 -0.03 -0.14 -0.04 0.88 0.51 3g12B1 GLY 26 H -0.05 0.23 -0.29 -0.55 8.43 7.77 3g12B1 GLY 26 HA2 -0.15 0.08 0.14 -0.51 4.01 3.57 3g12B1 GLY 26 HA3 -0.33 0.08 0.80 -0.51 4.01 4.05 3g12B1 PHE 27 H 0.08 0.42 0.23 -0.55 8.34 8.52 3g12B1 PHE 27 HA -0.23 0.03 0.50 -0.75 4.62 4.17 3g12B1 PHE 27 HB2 -0.10 0.09 -0.04 -0.04 3.15 3.06 3g12B1 PHE 27 HB3 -0.76 -0.06 -0.15 -0.04 3.06 2.05 3g12B1 PHE 27 HD2 -0.13 0.05 -0.05 -0.04 7.28 7.10 3g12B1 PHE 27 HE2 -0.44 0.00 -0.10 -0.04 7.38 6.80 3g12B1 PHE 27 HZ -0.14 0.00 -0.09 -0.04 7.32 7.05 3g12B1 GLN 28 H -0.05 0.14 0.13 -0.55 8.47 8.14 3g12B1 GLN 28 HA 0.06 0.16 0.86 -0.75 4.36 4.68 3g12B1 GLN 28 HB2 0.01 -0.04 0.23 -0.04 2.15 2.31 3g12B1 GLN 28 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 3g12B1 GLN 28 HG2 0.02 0.02 -0.04 -0.04 2.40 2.35 3g12B1 GLN 28 HG3 -0.02 0.11 -0.18 -0.04 2.39 2.25 3g12B1 GLN 28 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 3g12B1 GLN 28 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 3g12B1 PHE 29 H 0.29 0.21 0.01 -0.55 8.34 8.29 3g12B1 PHE 29 HA 0.12 0.17 0.25 -0.75 4.62 4.41 3g12B1 PHE 29 HB2 0.14 0.00 -0.02 -0.04 3.15 3.23 3g12B1 PHE 29 HB3 0.19 -0.05 -0.27 -0.04 3.06 2.89 3g12B1 PHE 29 HD2 0.10 0.02 -0.33 -0.04 7.28 7.03 3g12B1 PHE 29 HE2 0.05 0.04 -0.23 -0.04 7.38 7.20 3g12B1 PHE 29 HZ 0.23 -0.02 -0.16 -0.04 7.32 7.34 3g12B1 THR 30 H 0.17 0.74 0.33 -0.55 8.28 8.97 3g12B1 THR 30 HA 0.09 0.13 0.95 -0.75 4.39 4.81 3g12B1 THR 30 HB 0.03 -0.03 0.09 -0.04 4.32 4.37 3g12B1 THR 30 HG23 0.02 0.02 0.06 -0.04 1.22 1.29 3g12B1 ALA 31 H -0.02 0.13 0.13 -0.55 8.40 8.09 3g12B1 ALA 31 HA -0.50 0.17 0.81 -0.75 4.34 4.07 3g12B1 ALA 31 HB3 -0.32 0.00 0.09 -0.04 1.41 1.15 3g12B1 SER 32 H -0.22 0.28 0.26 -0.55 8.46 8.23 3g12B1 SER 32 HA -0.07 0.05 0.57 -0.75 4.49 4.29 3g12B1 SER 32 HB2 -0.11 0.06 0.15 -0.04 3.95 4.00 3g12B1 SER 32 HB3 -0.06 -0.16 0.05 -0.04 3.93 3.72 3g12B1 LYS 33 H -0.04 0.06 0.16 -0.55 8.42 8.05 3g12B1 LYS 33 HA -0.03 0.15 0.52 -0.75 4.32 4.21 3g12B1 LYS 33 HB2 -0.02 -0.08 0.11 -0.04 1.87 1.84 3g12B1 LYS 33 HB3 -0.01 0.03 0.05 -0.04 1.79 1.81 3g12B1 LYS 33 HG2 -0.02 0.08 0.01 -0.04 1.46 1.49 3g12B1 LYS 33 HG3 -0.02 -0.02 0.10 -0.04 1.46 1.48 3g12B1 LYS 33 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3g12B1 LYS 33 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3g12B1 LYS 33 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 3g12B1 LYS 33 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 3g12B1 VAL 34 H -0.03 -0.01 -0.02 -0.55 8.24 7.63 3g12B1 VAL 34 HA -0.02 0.28 0.65 -0.75 4.13 4.29 3g12B1 VAL 34 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 3g12B1 VAL 34 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 3g12B1 VAL 34 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.81 3g12B1 SER 38 HA 0.03 -0.05 0.25 -0.75 4.49 3.96 3g12B1 SER 38 HB2 0.17 -0.08 -0.12 -0.04 3.95 3.88 3g12B1 SER 38 HB3 0.10 0.21 0.15 -0.04 3.93 4.35 3g12B1 GLU 39 H -0.00 0.10 0.16 -0.55 8.60 8.31 3g12B1 GLU 39 HA -0.06 0.14 0.71 -0.75 4.29 4.33 3g12B1 GLU 39 HB2 -0.00 0.03 0.15 -0.04 2.09 2.22 3g12B1 GLU 39 HB3 0.00 -0.09 0.18 -0.04 1.99 2.04 3g12B1 GLU 39 HG2 0.07 0.00 -0.18 -0.04 2.34 2.20 3g12B1 GLU 39 HG3 -0.00 0.07 0.04 -0.04 2.34 2.41 3g12B1 VAL 40 H -0.16 0.20 0.15 -0.55 8.24 7.88 3g12B1 VAL 40 HA -0.26 0.30 1.06 -0.75 4.13 4.48 3g12B1 VAL 40 HB -0.83 0.03 -0.29 -0.04 2.12 0.99 3g12B1 VAL 40 HG13 -0.22 0.03 -0.02 -0.04 0.97 0.72 3g12B1 VAL 40 HG23 -0.59 -0.01 -0.23 -0.04 0.95 0.09 3g12B1 HIS 41 H -0.05 0.58 0.32 -0.55 8.41 8.71 3g12B1 HIS 41 HA -0.02 0.27 0.90 -0.75 4.63 5.03 3g12B1 HIS 41 HB2 -0.25 -0.03 0.08 -0.04 3.26 3.02 3g12B1 HIS 41 HB3 -0.01 -0.00 -0.17 -0.04 3.20 2.98 3g12B1 HIS 41 HD2 0.03 0.04 -0.25 -0.04 6.97 6.74 3g12B1 HIS 41 HE1 -0.05 -0.01 -0.13 -0.04 7.75 7.51 3g12B1 ARG 42 H 0.13 0.69 0.26 -0.55 8.46 8.99 3g12B1 ARG 42 HA 0.17 0.23 1.08 -0.75 4.34 5.06 3g12B1 ARG 42 HB2 0.05 0.00 0.04 -0.04 1.90 1.95 3g12B1 ARG 42 HB3 0.06 0.03 -0.09 -0.04 1.80 1.75 3g12B1 ARG 42 HG2 -0.01 -0.00 -0.35 -0.04 1.67 1.27 3g12B1 ARG 42 HG3 -0.03 0.02 -0.21 -0.04 1.67 1.41 3g12B1 ARG 42 HD2 0.01 0.00 -0.09 -0.04 3.22 3.10 3g12B1 ARG 42 HD3 0.04 0.01 -0.12 -0.04 3.22 3.10 3g12B1 ALA 43 H 0.09 0.80 0.32 -0.55 8.40 9.06 3g12B1 ALA 43 HA -0.01 0.29 0.91 -0.75 4.34 4.78 3g12B1 ALA 43 HB3 -0.45 -0.03 -0.16 -0.04 1.41 0.73 3g12B1 VAL 44 H 0.07 0.30 0.18 -0.55 8.24 8.24 3g12B1 VAL 44 HA 0.15 0.30 1.08 -0.75 4.13 4.90 3g12B1 VAL 44 HB 0.07 0.02 -0.09 -0.04 2.12 2.08 3g12B1 VAL 44 HG13 0.05 -0.00 -0.00 -0.04 0.97 0.97 3g12B1 VAL 44 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.69 3g12B1 HIS 45 H 0.21 0.83 0.24 -0.55 8.41 9.14 3g12B1 HIS 45 HA 0.00 0.10 0.90 -0.75 4.63 4.87 3g12B1 HIS 45 HB2 -0.03 0.01 -0.19 -0.04 3.26 3.01 3g12B1 HIS 45 HB3 0.14 0.02 0.04 -0.04 3.20 3.35 3g12B1 HIS 45 HD2 -0.04 -0.01 -0.15 -0.04 6.97 6.73 3g12B1 HIS 45 HE1 -0.13 0.02 0.01 -0.04 7.75 7.60 3g12B1 ASN 46 H -0.31 0.18 0.15 -0.55 8.53 8.00 3g12B1 ASN 46 HA -0.15 0.04 0.35 -0.75 4.76 4.24 3g12B1 ASN 46 HB2 -0.10 0.12 -0.02 -0.04 2.88 2.84 3g12B1 ASN 46 HB3 -0.08 0.02 0.24 -0.04 2.79 2.93 3g12B1 ASN 46 HD21 -0.12 0.02 0.00 -0.04 7.03 6.89 3g12B1 ASN 46 HD22 -0.04 0.03 -0.02 -0.04 7.74 7.67 3g12B1 GLY 47 H -0.02 0.05 -0.26 -0.55 8.43 7.65 3g12B1 GLY 47 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 3g12B1 GLY 47 HA3 0.01 0.14 0.49 -0.51 4.01 4.14 3g12B1 VAL 48 H 0.07 0.35 -0.51 -0.55 8.24 7.60 3g12B1 VAL 48 HA 0.08 0.24 0.76 -0.75 4.13 4.45 3g12B1 VAL 48 HB 0.16 0.11 0.04 -0.04 2.12 2.39 3g12B1 VAL 48 HG13 0.14 -0.05 -0.38 -0.04 0.97 0.63 3g12B1 VAL 48 HG23 0.07 0.07 -0.14 -0.04 0.95 0.91 3g12B1 GLU 49 H 0.09 0.81 0.29 -0.55 8.60 9.25 3g12B1 GLU 49 HA 0.13 0.17 1.08 -0.75 4.29 4.91 3g12B1 GLU 49 HB2 0.07 -0.00 0.06 -0.04 2.09 2.18 3g12B1 GLU 49 HB3 0.07 -0.02 0.25 -0.04 1.99 2.25 3g12B1 GLU 49 HG2 0.07 -0.02 -0.31 -0.04 2.34 2.04 3g12B1 GLU 49 HG3 0.07 0.01 -0.15 -0.04 2.34 2.23 3g12B1 PHE 50 H 0.20 0.77 0.35 -0.55 8.34 9.11 3g12B1 PHE 50 HA -0.04 0.25 0.98 -0.75 4.62 5.05 3g12B1 PHE 50 HB2 -0.16 -0.01 -0.03 -0.04 3.15 2.91 3g12B1 PHE 50 HB3 -0.39 -0.05 0.14 -0.04 3.06 2.72 3g12B1 PHE 50 HD2 -0.46 -0.03 -0.07 -0.04 7.28 6.68 3g12B1 PHE 50 HE2 -0.44 -0.03 -0.14 -0.04 7.38 6.74 3g12B1 PHE 50 HZ -1.01 -0.04 -0.12 -0.04 7.32 6.10 3g12B1 SER 51 H -0.19 0.63 0.40 -0.55 8.46 8.76 3g12B1 SER 51 HA -0.02 0.29 1.20 -0.75 4.49 5.20 3g12B1 SER 51 HB2 0.08 -0.05 0.06 -0.04 3.95 3.99 3g12B1 SER 51 HB3 0.08 0.01 -0.10 -0.04 3.93 3.88 3g12B1 LEU 52 H -0.10 0.71 0.36 -0.55 8.37 8.80 3g12B1 LEU 52 HA -0.14 0.26 1.02 -0.75 4.35 4.75 3g12B1 LEU 52 HB2 -0.34 0.03 0.13 -0.04 1.64 1.42 3g12B1 LEU 52 HB3 -0.19 -0.05 -0.03 -0.04 1.64 1.33 3g12B1 LEU 52 HG -0.15 -0.05 -0.07 -0.04 1.64 1.33 3g12B1 LEU 52 HD13 -0.51 0.02 -0.17 -0.04 0.93 0.22 3g12B1 LEU 52 HD23 -0.46 0.01 -0.23 -0.04 0.89 0.17 3g12B1 TYR 53 H 0.14 0.59 0.31 -0.55 8.29 8.78 3g12B1 TYR 53 HA -0.03 0.26 1.02 -0.75 4.56 5.05 3g12B1 TYR 53 HB2 -0.05 -0.07 0.02 -0.04 3.06 2.92 3g12B1 TYR 53 HB3 -0.03 0.09 -0.15 -0.04 2.98 2.85 3g12B1 TYR 53 HD2 -0.04 -0.01 -0.25 -0.04 7.15 6.81 3g12B1 TYR 53 HE2 -0.03 0.02 -0.13 -0.04 6.85 6.67 3g12B1 SER 54 H 0.01 0.57 0.26 -0.55 8.46 8.76 3g12B1 SER 54 HA 0.00 0.20 0.87 -0.75 4.49 4.80 3g12B1 SER 54 HB2 -0.01 -0.00 0.16 -0.04 3.95 4.06 3g12B1 SER 54 HB3 0.01 -0.14 0.28 -0.04 3.93 4.03 3g12B1 ILE 55 H -0.01 0.72 0.32 -0.55 8.25 8.73 3g12B1 ILE 55 HA 0.01 0.16 0.73 -0.75 4.18 4.33 3g12B1 ILE 55 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 3g12B1 ILE 55 HG12 -0.01 -0.09 -0.47 -0.04 1.49 0.88 3g12B1 ILE 55 HG13 -0.03 -0.01 -0.53 -0.04 1.21 0.60 3g12B1 ILE 55 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.70 3g12B1 ILE 55 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.69 3g12B1 GLN 56 H -0.02 0.12 0.09 -0.55 8.47 8.12 3g12B1 GLN 56 HA -0.04 0.11 0.70 -0.75 4.36 4.38 3g12B1 GLN 56 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.17 3g12B1 GLN 56 HB3 -0.02 0.11 -0.04 -0.04 2.02 2.03 3g12B1 GLN 56 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.31 3g12B1 GLN 56 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 3g12B1 GLN 56 HE21 -0.01 0.00 0.03 -0.04 6.97 6.95 3g12B1 GLN 56 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 3g12B1 ASN 57 H -0.05 0.11 0.17 -0.55 8.53 8.21 3g12B1 ASN 57 HA -0.08 0.09 0.47 -0.75 4.76 4.49 3g12B1 ASN 57 HB2 -0.03 0.01 0.19 -0.04 2.88 3.00 3g12B1 ASN 57 HB3 -0.04 -0.03 0.06 -0.04 2.79 2.74 3g12B1 ASN 57 HD21 -0.11 0.05 0.06 -0.04 7.03 6.99 3g12B1 ASN 57 HD22 -0.07 -0.01 0.05 -0.04 7.74 7.67 3g12B1 PRO 58 HA -0.02 0.12 0.28 -0.51 4.44 4.31 3g12B1 PRO 58 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.16 3g12B1 PRO 58 HB3 -0.02 0.05 0.11 -0.04 2.02 2.13 3g12B1 PRO 58 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 3g12B1 PRO 58 HG3 -0.03 0.11 0.08 -0.04 2.03 2.16 3g12B1 PRO 58 HD2 -0.03 0.04 0.11 -0.04 3.68 3.76 3g12B1 PRO 58 HD3 -0.06 0.11 0.24 -0.04 3.65 3.90 3g12B1 GLN 59 H -0.02 0.02 -0.62 -0.55 8.47 7.31 3g12B1 GLN 59 HA -0.01 -0.02 0.23 -0.75 4.36 3.81 3g12B1 GLN 59 HB2 -0.01 0.17 -0.15 -0.04 2.15 2.12 3g12B1 GLN 59 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 3g12B1 GLN 59 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 3g12B1 GLN 59 HG3 -0.01 0.21 -0.11 -0.04 2.39 2.44 3g12B1 GLN 59 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3g12B1 GLN 59 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 3g12B1 ARG 60 H -0.01 0.30 -0.94 -0.55 8.46 7.26 3g12B1 ARG 60 HA -0.00 0.10 0.43 -0.75 4.34 4.12 3g12B1 ARG 60 HB2 -0.01 0.03 0.08 -0.04 1.90 1.96 3g12B1 ARG 60 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.78 3g12B1 ARG 60 HG2 -0.00 0.01 0.11 -0.04 1.67 1.74 3g12B1 ARG 60 HG3 -0.00 0.07 -0.06 -0.04 1.67 1.63 3g12B1 ARG 60 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 3g12B1 ARG 60 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 3g12B1 SER 61 H -0.00 0.14 -0.09 -0.55 8.46 7.97 3g12B1 SER 61 HA -0.00 0.03 0.47 -0.75 4.49 4.23 3g12B1 SER 61 HB2 0.00 0.00 0.07 -0.04 3.95 3.99 3g12B1 SER 61 HB3 0.01 0.12 -0.03 -0.04 3.93 3.99 3g12B1 GLN 62 H -0.01 0.13 0.22 -0.55 8.47 8.26 3g12B1 GLN 62 HA -0.01 0.13 0.80 -0.75 4.36 4.52 3g12B1 GLN 62 HB2 -0.01 0.04 -0.01 -0.04 2.15 2.13 3g12B1 GLN 62 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 3g12B1 GLN 62 HG2 -0.00 -0.05 -0.05 -0.04 2.40 2.26 3g12B1 GLN 62 HG3 -0.01 0.17 0.01 -0.04 2.39 2.53 3g12B1 GLN 62 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 3g12B1 GLN 62 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 3g12B1 ILE 63 H -0.01 0.10 0.12 -0.55 8.25 7.91 3g12B1 ILE 63 HA -0.04 0.20 0.79 -0.75 4.18 4.37 3g12B1 ILE 63 HB -0.01 0.11 0.03 -0.04 1.89 1.98 3g12B1 ILE 63 HG12 -0.01 -0.03 0.13 -0.04 1.49 1.53 3g12B1 ILE 63 HG13 -0.01 -0.04 0.15 -0.04 1.21 1.27 3g12B1 ILE 63 HG23 -0.02 0.00 0.05 -0.04 0.93 0.92 3g12B1 ILE 63 HD13 -0.00 0.00 0.02 -0.04 0.88 0.85 3g12B1 PRO 64 HA 0.00 0.01 0.34 -0.51 4.44 4.29 3g12B1 PRO 64 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 3g12B1 PRO 64 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 3g12B1 PRO 64 HG2 -0.58 -0.08 -0.24 -0.04 2.03 1.08 3g12B1 PRO 64 HG3 -0.20 0.08 0.07 -0.04 2.03 1.95 3g12B1 PRO 64 HD2 -0.10 0.26 0.08 -0.04 3.68 3.87 3g12B1 PRO 64 HD3 -0.10 0.24 0.38 -0.04 3.65 4.12 3g12B1 SER 65 H 0.05 0.08 0.16 -0.55 8.46 8.21 3g12B1 SER 65 HA 0.04 0.19 0.59 -0.75 4.49 4.55 3g12B1 SER 65 HB2 0.04 -0.03 0.04 -0.04 3.95 3.95 3g12B1 SER 65 HB3 0.03 0.01 0.11 -0.04 3.93 4.03 3g12B1 LEU 66 H 0.16 -0.01 -0.15 -0.55 8.37 7.82 3g12B1 LEU 66 HA 0.05 0.13 0.67 -0.75 4.35 4.45 3g12B1 LEU 66 HB2 0.05 -0.02 0.03 -0.04 1.64 1.66 3g12B1 LEU 66 HB3 0.13 -0.05 0.06 -0.04 1.64 1.73 3g12B1 LEU 66 HG -0.07 0.02 -0.42 -0.04 1.64 1.13 3g12B1 LEU 66 HD13 -0.02 0.00 0.00 -0.04 0.93 0.88 3g12B1 LEU 66 HD23 -0.23 -0.02 -0.11 -0.04 0.89 0.50 3g12B1 GLN 67 H 0.02 0.24 0.24 -0.55 8.47 8.43 3g12B1 GLN 67 HA 0.07 0.15 0.73 -0.75 4.36 4.56 3g12B1 GLN 67 HB2 0.01 -0.06 0.08 -0.04 2.15 2.15 3g12B1 GLN 67 HB3 0.03 0.13 0.12 -0.04 2.02 2.26 3g12B1 GLN 67 HG2 0.06 -0.03 0.06 -0.04 2.40 2.45 3g12B1 GLN 67 HG3 0.05 0.00 -0.31 -0.04 2.39 2.09 3g12B1 GLN 67 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 3g12B1 GLN 67 HE22 0.03 0.06 -0.02 -0.04 7.69 7.72 3g12B1 LEU 68 H 0.03 0.36 0.20 -0.55 8.37 8.42 3g12B1 LEU 68 HA -0.15 0.19 0.95 -0.75 4.35 4.59 3g12B1 LEU 68 HB2 0.06 -0.03 -0.02 -0.04 1.64 1.61 3g12B1 LEU 68 HB3 -0.49 0.04 -0.02 -0.04 1.64 1.13 3g12B1 LEU 68 HG -0.06 -0.06 -0.35 -0.04 1.64 1.13 3g12B1 LEU 68 HD13 0.12 -0.00 -0.13 -0.04 0.93 0.87 3g12B1 LEU 68 HD23 -0.12 0.03 -0.02 -0.04 0.89 0.74 3g12B1 GLY 69 H -0.41 0.24 0.18 -0.55 8.43 7.89 3g12B1 GLY 69 HA2 -0.11 0.28 0.95 -0.51 4.01 4.63 3g12B1 GLY 69 HA3 -0.14 0.00 0.30 -0.51 4.01 3.67 3g12B1 PHE 70 H 0.08 0.73 0.34 -0.55 8.34 8.94 3g12B1 PHE 70 HA 0.02 0.14 0.96 -0.75 4.62 4.99 3g12B1 PHE 70 HB2 0.03 0.00 0.02 -0.04 3.15 3.16 3g12B1 PHE 70 HB3 -0.01 0.08 -0.06 -0.04 3.06 3.03 3g12B1 PHE 70 HD2 0.07 0.04 -0.10 -0.04 7.28 7.24 3g12B1 PHE 70 HE2 0.25 -0.02 -0.13 -0.04 7.38 7.44 3g12B1 PHE 70 HZ -0.13 -0.03 -0.12 -0.04 7.32 7.00 3g12B1 GLN 71 H 0.13 0.18 0.16 -0.55 8.47 8.39 3g12B1 GLN 71 HA 0.06 0.25 1.06 -0.75 4.36 4.97 3g12B1 GLN 71 HB2 0.05 -0.03 0.14 -0.04 2.15 2.27 3g12B1 GLN 71 HB3 0.03 -0.01 -0.02 -0.04 2.02 1.98 3g12B1 GLN 71 HG2 0.03 0.04 -0.08 -0.04 2.40 2.34 3g12B1 GLN 71 HG3 0.03 -0.01 -0.12 -0.04 2.39 2.24 3g12B1 GLN 71 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 3g12B1 GLN 71 HE22 0.01 0.02 -0.09 -0.04 7.69 7.59 3g12B1 ILE 72 H 0.02 0.77 0.37 -0.55 8.25 8.86 3g12B1 ILE 72 HA -0.03 0.18 0.92 -0.75 4.18 4.50 3g12B1 ILE 72 HB -0.05 0.14 0.05 -0.04 1.89 1.98 3g12B1 ILE 72 HG12 0.02 -0.03 -0.11 -0.04 1.49 1.33 3g12B1 ILE 72 HG13 -0.00 -0.06 -0.21 -0.04 1.21 0.90 3g12B1 ILE 72 HG23 -0.07 0.00 -0.16 -0.04 0.93 0.66 3g12B1 ILE 72 HD13 -0.03 0.01 -0.21 -0.04 0.88 0.61 3g12B1 THR 73 H -0.04 0.24 0.18 -0.55 8.28 8.10 3g12B1 THR 73 HA -0.01 0.12 0.89 -0.75 4.39 4.63 3g12B1 THR 73 HB -0.02 -0.05 0.10 -0.04 4.32 4.31 3g12B1 THR 73 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 3g12B1 ASP 74 H -0.02 0.14 0.12 -0.55 8.40 8.09 3g12B1 ASP 74 HA -0.02 -0.01 0.35 -0.75 4.63 4.20 3g12B1 ASP 74 HB2 -0.03 0.26 0.10 -0.04 2.71 2.99 3g12B1 ASP 74 HB3 -0.03 -0.12 0.16 -0.04 2.70 2.67 3g12B1 LEU 75 H -0.01 0.14 -0.07 -0.55 8.37 7.88 3g12B1 LEU 75 HA -0.02 0.17 0.16 -0.75 4.35 3.90 3g12B1 LEU 75 HB2 -0.00 0.06 -0.07 -0.04 1.64 1.58 3g12B1 LEU 75 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 3g12B1 LEU 75 HG -0.00 -0.03 -0.22 -0.04 1.64 1.35 3g12B1 LEU 75 HD13 0.01 0.05 -0.37 -0.04 0.93 0.57 3g12B1 LEU 75 HD23 0.01 0.01 -0.35 -0.04 0.89 0.51 3g12B1 GLU 76 H -0.01 0.07 -0.13 -0.55 8.60 7.98 3g12B1 GLU 76 HA -0.01 0.12 0.33 -0.75 4.29 3.98 3g12B1 GLU 76 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 3g12B1 GLU 76 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.97 3g12B1 GLU 76 HG2 -0.01 0.08 0.00 -0.04 2.34 2.38 3g12B1 GLU 76 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.20 3g12B1 LYS 77 H -0.02 0.02 -0.30 -0.55 8.42 7.57 3g12B1 LYS 77 HA -0.02 0.08 0.44 -0.75 4.32 4.06 3g12B1 LYS 77 HB2 -0.03 0.11 0.07 -0.04 1.87 1.98 3g12B1 LYS 77 HB3 -0.03 0.05 0.01 -0.04 1.79 1.78 3g12B1 LYS 77 HG2 -0.02 -0.13 0.00 -0.04 1.46 1.27 3g12B1 LYS 77 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 3g12B1 LYS 77 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 3g12B1 LYS 77 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3g12B1 LYS 77 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 3g12B1 LYS 77 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 3g12B1 THR 78 H -0.04 0.55 -0.15 -0.55 8.28 8.09 3g12B1 THR 78 HA -0.08 0.07 0.42 -0.75 4.39 4.05 3g12B1 THR 78 HB -0.06 0.02 0.07 -0.04 4.32 4.30 3g12B1 THR 78 HG23 -0.14 0.01 -0.19 -0.04 1.22 0.86 3g12B1 VAL 79 H -0.04 0.54 -0.12 -0.55 8.24 8.07 3g12B1 VAL 79 HA -0.07 0.01 0.30 -0.75 4.13 3.62 3g12B1 VAL 79 HB -0.02 0.07 0.10 -0.04 2.12 2.23 3g12B1 VAL 79 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 3g12B1 VAL 79 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 3g12B1 GLN 80 H -0.03 0.40 -0.30 -0.55 8.47 7.99 3g12B1 GLN 80 HA -0.02 0.00 0.38 -0.75 4.36 3.97 3g12B1 GLN 80 HB2 -0.03 0.16 0.16 -0.04 2.15 2.41 3g12B1 GLN 80 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.89 3g12B1 GLN 80 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 3g12B1 GLN 80 HG3 -0.02 0.09 0.07 -0.04 2.39 2.49 3g12B1 GLN 80 HE21 -0.01 -0.05 -0.08 -0.04 6.97 6.79 3g12B1 GLN 80 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.57 3g12B1 GLU 81 H -0.05 0.40 -0.27 -0.55 8.60 8.13 3g12B1 GLU 81 HA -0.04 0.04 0.52 -0.75 4.29 4.06 3g12B1 GLU 81 HB2 -0.08 0.16 0.13 -0.04 2.09 2.25 3g12B1 GLU 81 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.86 3g12B1 GLU 81 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.21 3g12B1 GLU 81 HG3 -0.04 0.10 0.05 -0.04 2.34 2.41 3g12B1 LEU 82 H -0.10 0.41 -0.18 -0.55 8.37 7.95 3g12B1 LEU 82 HA -0.18 0.04 0.36 -0.75 4.35 3.82 3g12B1 LEU 82 HB2 -0.14 0.05 0.06 -0.04 1.64 1.58 3g12B1 LEU 82 HB3 -0.25 -0.05 -0.06 -0.04 1.64 1.23 3g12B1 LEU 82 HG -0.31 0.18 -0.08 -0.04 1.64 1.39 3g12B1 LEU 82 HD13 -0.32 -0.03 -0.21 -0.04 0.93 0.33 3g12B1 LEU 82 HD23 -1.25 -0.02 -0.02 -0.04 0.89 -0.45 3g12B1 VAL 83 H -0.02 0.43 -0.20 -0.55 8.24 7.90 3g12B1 VAL 83 HA 0.04 0.14 0.41 -0.75 4.13 3.97 3g12B1 VAL 83 HB 0.00 0.06 0.02 -0.04 2.12 2.16 3g12B1 VAL 83 HG13 0.01 -0.01 0.09 -0.04 0.97 1.02 3g12B1 VAL 83 HG23 0.01 0.06 -0.02 -0.04 0.95 0.96 3g12B1 LYS 84 H -0.01 0.25 -0.67 -0.55 8.42 7.43 3g12B1 LYS 84 HA 0.00 0.08 0.68 -0.75 4.32 4.33 3g12B1 LYS 84 HB2 -0.01 0.26 0.11 -0.04 1.87 2.18 3g12B1 LYS 84 HB3 -0.00 -0.10 0.11 -0.04 1.79 1.76 3g12B1 LYS 84 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 3g12B1 LYS 84 HG3 -0.01 0.14 -0.01 -0.04 1.46 1.54 3g12B1 LYS 84 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 3g12B1 LYS 84 HD3 -0.01 -0.07 -0.00 -0.04 1.68 1.56 3g12B1 LYS 84 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 3g12B1 LYS 84 HE3 -0.02 0.09 0.03 -0.04 2.99 3.05 3g12B1 ILE 85 H 0.03 0.39 -0.36 -0.55 8.25 7.76 3g12B1 ILE 85 HA 0.03 0.08 0.75 -0.75 4.18 4.29 3g12B1 ILE 85 HB 0.14 0.16 0.16 -0.04 1.89 2.31 3g12B1 ILE 85 HG12 -0.00 0.12 -0.02 -0.04 1.49 1.55 3g12B1 ILE 85 HG13 0.05 -0.08 -0.14 -0.04 1.21 1.00 3g12B1 ILE 85 HG23 0.10 0.01 0.01 -0.04 0.93 1.01 3g12B1 ILE 85 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 3g12B1 PRO 86 HA -0.00 0.07 0.46 -0.51 4.44 4.45 3g12B1 PRO 86 HB2 -0.01 -0.07 0.09 -0.04 2.28 2.25 3g12B1 PRO 86 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 3g12B1 PRO 86 HG2 0.01 -0.04 0.09 -0.04 2.03 2.05 3g12B1 PRO 86 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 3g12B1 PRO 86 HD2 0.02 -0.01 0.23 -0.04 3.68 3.87 3g12B1 PRO 86 HD3 0.01 0.33 0.28 -0.04 3.65 4.23 3g12B1 GLY 87 H -0.03 0.19 0.15 -0.55 8.43 8.19 3g12B1 GLY 87 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.74 3g12B1 GLY 87 HA3 -0.14 0.06 0.59 -0.51 4.01 4.02 3g12B1 ALA 88 H 0.01 0.40 -0.42 -0.55 8.40 7.83 3g12B1 ALA 88 HA -0.01 0.15 0.47 -0.75 4.34 4.20 3g12B1 ALA 88 HB3 0.19 0.01 0.05 -0.04 1.41 1.62 3g12B1 MET 89 H 0.04 0.27 0.24 -0.55 8.47 8.47 3g12B1 MET 89 HA 0.03 0.11 0.50 -0.75 4.52 4.41 3g12B1 MET 89 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 3g12B1 MET 89 HB3 0.01 0.12 -0.13 -0.04 2.03 1.98 3g12B1 MET 89 HG2 -0.00 0.03 -0.08 -0.04 2.63 2.53 3g12B1 MET 89 HG3 0.01 -0.04 -0.21 -0.04 2.56 2.28 3g12B1 MET 89 HE3 -0.01 0.02 -0.11 -0.04 2.10 1.95 3g12B1 CYS 90 H 0.03 0.18 0.12 -0.55 8.50 8.28 3g12B1 CYS 90 HA 0.05 0.04 0.71 -0.75 4.58 4.62 3g12B1 CYS 90 HB2 0.02 0.00 0.03 -0.04 2.97 2.99 3g12B1 CYS 90 HB3 0.02 -0.00 0.10 -0.04 2.97 3.05 3g12B1 ILE 91 H 0.04 0.42 0.36 -0.55 8.25 8.52 3g12B1 ILE 91 HA 0.02 0.20 0.93 -0.75 4.18 4.57 3g12B1 ILE 91 HB 0.02 -0.01 0.01 -0.04 1.89 1.86 3g12B1 ILE 91 HG12 0.04 0.10 -0.09 -0.04 1.49 1.50 3g12B1 ILE 91 HG13 0.03 -0.02 -0.10 -0.04 1.21 1.08 3g12B1 ILE 91 HG23 0.02 0.02 -0.15 -0.04 0.93 0.77 3g12B1 ILE 91 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.74 3g12B1 LEU 92 H 0.03 0.43 0.28 -0.55 8.37 8.56 3g12B1 LEU 92 HA 0.02 0.17 0.85 -0.75 4.35 4.63 3g12B1 LEU 92 HB2 0.02 0.03 0.04 -0.04 1.64 1.68 3g12B1 LEU 92 HB3 0.03 -0.21 0.20 -0.04 1.64 1.62 3g12B1 LEU 92 HG 0.02 0.32 -0.23 -0.04 1.64 1.71 3g12B1 LEU 92 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3g12B1 LEU 92 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.69 3g12B1 ASP 93 H 0.01 0.13 -0.00 -0.55 8.40 7.99 3g12B1 ASP 93 HA 0.01 0.05 0.44 -0.75 4.63 4.37 3g12B1 ASP 93 HB2 0.01 -0.01 0.03 -0.04 2.71 2.69 3g12B1 ASP 93 HB3 0.01 0.07 0.04 -0.04 2.70 2.77 3g12B1 PRO 94 HA 0.01 0.26 0.49 -0.51 4.44 4.68 3g12B1 PRO 94 HB2 0.00 -0.01 0.06 -0.04 2.28 2.29 3g12B1 PRO 94 HB3 0.00 -0.06 -0.04 -0.04 2.02 1.88 3g12B1 PRO 94 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 3g12B1 PRO 94 HG3 0.00 0.04 -0.04 -0.04 2.03 1.98 3g12B1 PRO 94 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 3g12B1 PRO 94 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 3g12B1 THR 95 H 0.01 0.48 0.40 -0.55 8.28 8.62 3g12B1 THR 95 HA 0.00 0.06 0.83 -0.75 4.39 4.53 3g12B1 THR 95 HB 0.01 -0.01 0.04 -0.04 4.32 4.31 3g12B1 THR 95 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 3g12B1 ASP 96 H 0.00 0.11 0.13 -0.55 8.40 8.10 3g12B1 ASP 96 HA 0.00 0.05 0.65 -0.75 4.63 4.58 3g12B1 ASP 96 HB2 0.00 -0.04 0.16 -0.04 2.71 2.79 3g12B1 ASP 96 HB3 0.00 0.07 -0.05 -0.04 2.70 2.68 3g12B1 MET 97 H 0.00 0.44 0.04 -0.55 8.47 8.41 3g12B1 MET 97 HA 0.00 0.07 0.72 -0.75 4.52 4.56 3g12B1 MET 97 HB2 0.01 0.23 0.04 -0.04 2.15 2.38 3g12B1 MET 97 HB3 0.01 -0.04 0.07 -0.04 2.03 2.03 3g12B1 MET 97 HG2 0.01 0.07 -0.52 -0.04 2.63 2.15 3g12B1 MET 97 HG3 0.01 0.06 -0.18 -0.04 2.56 2.40 3g12B1 MET 97 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 3g12B1 PRO 98 HA 0.00 0.17 0.55 -0.51 4.44 4.65 3g12B1 PRO 98 HB2 0.00 0.01 0.11 -0.04 2.28 2.36 3g12B1 PRO 98 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 3g12B1 PRO 98 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3g12B1 PRO 98 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 3g12B1 PRO 98 HD2 0.00 0.09 0.14 -0.04 3.68 3.88 3g12B1 PRO 98 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 3g12B1 GLY 100 HA2 0.01 0.06 0.43 -0.51 4.01 3.99 3g12B1 GLY 100 HA3 0.01 -0.01 0.95 -0.51 4.01 4.44 3g12B1 LYS 101 H 0.00 0.12 0.28 -0.55 8.42 8.27 3g12B1 LYS 101 HA 0.01 0.18 0.75 -0.75 4.32 4.49 3g12B1 LYS 101 HB2 0.00 0.01 0.18 -0.04 1.87 2.02 3g12B1 LYS 101 HB3 0.00 -0.12 0.10 -0.04 1.79 1.74 3g12B1 LYS 101 HG2 0.00 0.02 -0.12 -0.04 1.46 1.33 3g12B1 LYS 101 HG3 0.00 0.00 -0.14 -0.04 1.46 1.28 3g12B1 LYS 101 HD2 -0.00 -0.12 -0.05 -0.04 1.69 1.47 3g12B1 LYS 101 HD3 -0.00 -0.00 -0.10 -0.04 1.68 1.54 3g12B1 LYS 101 HE2 0.00 0.07 0.01 -0.04 2.99 3.03 3g12B1 LYS 101 HE3 -0.00 -0.08 0.00 -0.04 2.99 2.87 3g12B1 LYS 102 H 0.01 0.60 0.44 -0.55 8.42 8.92 3g12B1 LYS 102 HA 0.02 0.30 1.13 -0.75 4.32 5.02 3g12B1 LYS 102 HB2 0.01 0.08 -0.13 -0.04 1.87 1.78 3g12B1 LYS 102 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 3g12B1 LYS 102 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 3g12B1 LYS 102 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 3g12B1 LYS 102 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.58 3g12B1 LYS 102 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.51 3g12B1 LYS 102 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 3g12B1 LYS 102 HE3 0.01 0.09 -0.07 -0.04 2.99 2.98 3g12B1 ALA 103 H 0.03 0.65 0.40 -0.55 8.40 8.93 3g12B1 ALA 103 HA 0.02 0.23 0.40 -0.75 4.34 4.24 3g12B1 ALA 103 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.32 3g12B1 ILE 104 H 0.03 0.50 0.27 -0.55 8.25 8.51 3g12B1 ILE 104 HA 0.07 0.35 1.12 -0.75 4.18 4.97 3g12B1 ILE 104 HB 0.04 -0.15 0.14 -0.04 1.89 1.88 3g12B1 ILE 104 HG12 0.04 0.04 -0.08 -0.04 1.49 1.44 3g12B1 ILE 104 HG13 0.03 -0.07 -0.32 -0.04 1.21 0.81 3g12B1 ILE 104 HG23 0.05 0.01 -0.19 -0.04 0.93 0.77 3g12B1 ILE 104 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 3g12B1 VAL 105 H 0.12 0.74 0.33 -0.55 8.24 8.87 3g12B1 VAL 105 HA 0.08 0.05 1.01 -0.75 4.13 4.52 3g12B1 VAL 105 HB 0.08 -0.03 -0.19 -0.04 2.12 1.93 3g12B1 VAL 105 HG13 0.22 0.02 -0.15 -0.04 0.97 1.02 3g12B1 VAL 105 HG23 0.15 0.02 -0.23 -0.04 0.95 0.85 3g12B1 LEU 106 H 0.09 0.63 0.31 -0.55 8.37 8.85 3g12B1 LEU 106 HA 0.03 0.28 0.89 -0.75 4.35 4.79 3g12B1 LEU 106 HB2 0.02 0.07 0.17 -0.04 1.64 1.86 3g12B1 LEU 106 HB3 -0.02 -0.06 0.12 -0.04 1.64 1.64 3g12B1 LEU 106 HG -0.04 -0.03 -0.07 -0.04 1.64 1.46 3g12B1 LEU 106 HD13 0.01 0.01 -0.19 -0.04 0.93 0.72 3g12B1 LEU 106 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3g12B1 ASP 107 H -0.14 0.43 0.26 -0.55 8.40 8.41 3g12B1 ASP 107 HA -1.03 0.25 0.74 -0.75 4.63 3.83 3g12B1 ASP 107 HB2 -0.99 0.03 0.11 -0.04 2.71 1.81 3g12B1 ASP 107 HB3 -1.06 0.07 0.02 -0.04 2.70 1.69 3g12B1 PRO 108 HA -0.22 0.20 0.31 -0.51 4.44 4.22 3g12B1 PRO 108 HB2 -0.10 -0.10 -0.05 -0.04 2.28 1.99 3g12B1 PRO 108 HB3 -0.25 0.07 0.09 -0.04 2.02 1.89 3g12B1 PRO 108 HG2 -0.03 -0.11 -0.28 -0.04 2.03 1.57 3g12B1 PRO 108 HG3 -0.07 0.32 -0.02 -0.04 2.03 2.23 3g12B1 PRO 108 HD2 -0.37 0.01 0.08 -0.04 3.68 3.36 3g12B1 PRO 108 HD3 -0.34 0.23 0.09 -0.04 3.65 3.59 3g12B1 ASP 109 H -0.09 -0.00 -0.43 -0.55 8.40 7.34 3g12B1 ASP 109 HA 0.02 0.15 0.72 -0.75 4.63 4.76 3g12B1 ASP 109 HB2 0.02 -0.06 0.00 -0.04 2.71 2.62 3g12B1 ASP 109 HB3 -0.23 0.07 0.03 -0.04 2.70 2.53 3g12B1 GLY 110 H -0.15 0.58 -0.16 -0.55 8.43 8.15 3g12B1 GLY 110 HA2 -0.09 0.08 0.26 -0.51 4.01 3.76 3g12B1 GLY 110 HA3 -0.12 0.14 0.65 -0.51 4.01 4.18 3g12B1 HIS 111 H -0.15 -0.10 -0.06 -0.55 8.41 7.56 3g12B1 HIS 111 HA 0.02 0.27 0.72 -0.75 4.63 4.88 3g12B1 HIS 111 HB2 0.06 -0.14 0.00 -0.04 3.26 3.14 3g12B1 HIS 111 HB3 0.07 0.10 -0.08 -0.04 3.20 3.25 3g12B1 HIS 111 HD2 0.04 0.19 0.01 -0.04 6.97 7.16 3g12B1 HIS 111 HE1 0.06 -0.02 -0.07 -0.04 7.75 7.67 3g12B1 SER 112 H 0.11 0.27 0.19 -0.55 8.46 8.49 3g12B1 SER 112 HA 0.08 0.14 0.74 -0.75 4.49 4.70 3g12B1 SER 112 HB2 0.06 0.01 0.17 -0.04 3.95 4.15 3g12B1 SER 112 HB3 0.06 -0.01 -0.05 -0.04 3.93 3.88 3g12B1 ILE 113 H 0.14 0.83 0.34 -0.55 8.25 9.01 3g12B1 ILE 113 HA 0.15 0.16 0.88 -0.75 4.18 4.62 3g12B1 ILE 113 HB 0.32 0.02 0.09 -0.04 1.89 2.28 3g12B1 ILE 113 HG12 0.17 0.11 -0.11 -0.04 1.49 1.61 3g12B1 ILE 113 HG13 0.39 -0.04 -0.13 -0.04 1.21 1.39 3g12B1 ILE 113 HG23 0.47 -0.01 -0.24 -0.04 0.93 1.12 3g12B1 ILE 113 HD13 0.31 -0.02 -0.27 -0.04 0.88 0.86 3g12B1 GLU 114 H 0.06 0.72 0.43 -0.55 8.60 9.27 3g12B1 GLU 114 HA 0.07 0.19 1.02 -0.75 4.29 4.82 3g12B1 GLU 114 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 3g12B1 GLU 114 HB3 0.01 -0.10 0.14 -0.04 1.99 2.01 3g12B1 GLU 114 HG2 0.03 0.07 -0.00 -0.04 2.34 2.40 3g12B1 GLU 114 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 3g12B1 LEU 115 H 0.06 0.77 0.45 -0.55 8.37 9.12 3g12B1 LEU 115 HA 0.12 0.25 1.08 -0.75 4.35 5.05 3g12B1 LEU 115 HB2 0.05 -0.06 0.09 -0.04 1.64 1.68 3g12B1 LEU 115 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.61 3g12B1 LEU 115 HG 0.13 0.01 -0.40 -0.04 1.64 1.34 3g12B1 LEU 115 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 3g12B1 LEU 115 HD23 0.16 0.02 -0.14 -0.04 0.89 0.89 3g12B1 CYS 116 H 0.06 0.63 0.45 -0.55 8.50 9.09 3g12B1 CYS 116 HA 0.02 0.36 1.08 -0.75 4.58 5.28 3g12B1 CYS 116 HB2 0.03 -0.07 0.03 -0.04 2.97 2.92 3g12B1 CYS 116 HB3 0.02 0.05 -0.00 -0.04 2.97 2.99 3g12B1 GLU 117 H 0.01 0.60 0.31 -0.55 8.60 8.98 3g12B1 GLU 117 HA 0.01 0.30 1.00 -0.75 4.29 4.84 3g12B1 GLU 117 HB2 0.00 -0.10 -0.02 -0.04 2.09 1.93 3g12B1 GLU 117 HB3 0.00 -0.04 0.18 -0.04 1.99 2.09 3g12B1 GLU 117 HG2 -0.00 0.14 -0.01 -0.04 2.34 2.43 3g12B1 GLU 117 HG3 -0.00 0.21 0.27 -0.04 2.34 2.78 3g12B1 LEU 118 H 0.00 0.17 0.07 -0.55 8.37 8.06 3g12B1 LEU 118 HA 0.00 0.23 0.57 -0.75 4.35 4.40 3g12B1 LEU 118 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.58 3g12B1 LEU 118 HB3 0.00 0.01 0.06 -0.04 1.64 1.68 3g12B1 LEU 118 HG 0.01 0.02 -0.36 -0.04 1.64 1.27 3g12B1 LEU 118 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.82 3g12B1 LEU 118 HD23 0.00 0.03 0.04 -0.04 0.89 0.92