============================================================================= 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. TYR 12 0.840 -6.128 18.876 3.782 -99.200 -91.000 TYR 16 0.840 0.152 3.065 2.452 -99.200 -91.000 PHE 31 1.000 -2.158 -0.935 -2.448 -99.200 -91.000 HIS 39 0.900 -0.634 9.579 -0.756 -99.200 -91.000 PHE 43 1.000 3.774 -3.929 -2.157 -99.200 -91.000 PHE 67 1.000 -0.194 5.218 -6.822 -99.200 -91.000 TYR 68 0.840 -0.598 -0.855 -9.514 -99.200 -91.000 TYR 78 0.840 1.947 -10.457 0.542 -99.200 -91.000 PHE 80 1.000 0.771 -1.452 2.863 -99.200 -91.000 TYR 81 0.840 8.498 1.542 3.203 -99.200 -91.000 HIS 85 0.900 2.445 11.572 2.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3iA6 ALA 1 HA -0.02 -0.13 0.20 -0.75 4.34 3.64 2b3iA6 ALA 1 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 2b3iA6 SER 2 H -0.02 0.15 0.04 -0.55 8.46 8.08 2b3iA6 SER 2 HA -0.03 -0.14 0.56 -0.75 4.49 4.13 2b3iA6 SER 2 HB2 -0.02 -0.04 0.02 -0.04 3.95 3.88 2b3iA6 SER 2 HB3 -0.01 0.21 0.33 -0.04 3.93 4.42 2b3iA6 VAL 3 H -0.06 0.92 0.40 -0.55 8.24 8.95 2b3iA6 VAL 3 HA -0.05 0.21 1.02 -0.75 4.13 4.56 2b3iA6 VAL 3 HB -0.08 0.02 0.24 -0.04 2.12 2.26 2b3iA6 VAL 3 HG13 -0.04 0.03 0.02 -0.04 0.97 0.94 2b3iA6 VAL 3 HG23 -0.08 -0.02 0.09 -0.04 0.95 0.90 2b3iA6 GLN 4 H -0.09 0.29 0.30 -0.55 8.47 8.42 2b3iA6 GLN 4 HA -0.21 0.12 0.94 -0.75 4.36 4.46 2b3iA6 GLN 4 HB2 -0.09 0.01 -0.06 -0.04 2.15 1.97 2b3iA6 GLN 4 HB3 -0.07 0.01 -0.11 -0.04 2.02 1.81 2b3iA6 GLN 4 HG2 -0.04 0.03 -0.10 -0.04 2.40 2.24 2b3iA6 GLN 4 HG3 -0.06 -0.07 0.10 -0.04 2.39 2.32 2b3iA6 GLN 4 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 2b3iA6 GLN 4 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.56 2b3iA6 ILE 5 H -0.29 0.59 0.34 -0.55 8.25 8.34 2b3iA6 ILE 5 HA -0.09 0.36 1.16 -0.75 4.18 4.85 2b3iA6 ILE 5 HB -0.75 -0.02 -0.08 -0.04 1.89 1.00 2b3iA6 ILE 5 HG12 0.02 0.18 -0.47 -0.04 1.49 1.17 2b3iA6 ILE 5 HG13 -0.14 -0.04 -0.19 -0.04 1.21 0.80 2b3iA6 ILE 5 HG23 0.12 -0.06 -0.18 -0.04 0.93 0.76 2b3iA6 ILE 5 HD13 0.17 -0.03 -0.24 -0.04 0.88 0.73 2b3iA6 LYS 6 H -0.00 0.81 0.39 -0.55 8.42 9.06 2b3iA6 LYS 6 HA -0.01 0.24 1.01 -0.75 4.32 4.80 2b3iA6 LYS 6 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 2b3iA6 LYS 6 HB3 -0.04 0.08 0.02 -0.04 1.79 1.81 2b3iA6 LYS 6 HG2 -0.04 0.03 -0.08 -0.04 1.46 1.34 2b3iA6 LYS 6 HG3 -0.03 -0.05 -0.13 -0.04 1.46 1.20 2b3iA6 LYS 6 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 2b3iA6 LYS 6 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 2b3iA6 LYS 6 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2b3iA6 LYS 6 HE3 -0.03 0.05 -0.09 -0.04 2.99 2.87 2b3iA6 MET 7 H -0.06 0.79 0.48 -0.55 8.47 9.13 2b3iA6 MET 7 HA -0.16 0.11 0.72 -0.75 4.52 4.42 2b3iA6 MET 7 HB2 -0.56 -0.13 0.27 -0.04 2.15 1.69 2b3iA6 MET 7 HB3 -0.55 0.01 0.01 -0.04 2.03 1.46 2b3iA6 MET 7 HG2 0.19 0.00 -0.16 -0.04 2.63 2.62 2b3iA6 MET 7 HG3 0.10 0.15 -0.14 -0.04 2.56 2.62 2b3iA6 MET 7 HE3 -0.08 0.01 -0.04 -0.04 2.10 1.96 2b3iA6 GLY 8 H -0.12 0.77 0.32 -0.55 8.43 8.85 2b3iA6 GLY 8 HA2 -0.10 -0.08 0.55 -0.51 4.01 3.87 2b3iA6 GLY 8 HA3 -0.12 0.10 0.81 -0.51 4.01 4.29 2b3iA6 THR 9 H -0.06 0.54 0.21 -0.55 8.28 8.42 2b3iA6 THR 9 HA -0.04 0.24 0.92 -0.75 4.39 4.76 2b3iA6 THR 9 HB -0.01 -0.14 0.09 -0.04 4.32 4.23 2b3iA6 THR 9 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 2b3iA6 ASP 10 H -0.02 0.21 0.14 -0.55 8.40 8.18 2b3iA6 ASP 10 HA -0.04 0.13 0.35 -0.75 4.63 4.31 2b3iA6 ASP 10 HB2 -0.01 0.05 0.11 -0.04 2.71 2.81 2b3iA6 ASP 10 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 2b3iA6 LYS 11 H 0.01 -0.02 -0.62 -0.55 8.42 7.23 2b3iA6 LYS 11 HA 0.08 0.20 0.63 -0.75 4.32 4.47 2b3iA6 LYS 11 HB2 0.04 0.06 0.11 -0.04 1.87 2.04 2b3iA6 LYS 11 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 2b3iA6 LYS 11 HG2 0.01 -0.12 -0.04 -0.04 1.46 1.27 2b3iA6 LYS 11 HG3 0.03 0.06 0.01 -0.04 1.46 1.51 2b3iA6 LYS 11 HD2 0.01 0.06 -0.00 -0.04 1.69 1.72 2b3iA6 LYS 11 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2b3iA6 LYS 11 HE2 0.01 -0.07 0.01 -0.04 2.99 2.89 2b3iA6 LYS 11 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 2b3iA6 TYR 12 H 0.05 0.26 -0.79 -0.55 8.29 7.26 2b3iA6 TYR 12 HA -0.02 0.01 0.21 -0.75 4.56 4.01 2b3iA6 TYR 12 HB2 -0.01 -0.03 -0.40 -0.04 3.06 2.57 2b3iA6 TYR 12 HB3 -0.01 0.04 0.17 -0.04 2.98 3.13 2b3iA6 TYR 12 HD2 -0.01 0.04 0.04 -0.04 7.15 7.18 2b3iA6 TYR 12 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83 2b3iA6 ALA 13 H 0.01 -0.05 -0.71 -0.55 8.40 7.10 2b3iA6 ALA 13 HA 0.00 0.29 0.95 -0.75 4.34 4.82 2b3iA6 ALA 13 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 2b3iA6 PRO 14 HA -0.14 0.02 0.54 -0.51 4.44 4.35 2b3iA6 PRO 14 HB2 -0.93 -0.08 0.11 -0.04 2.28 1.34 2b3iA6 PRO 14 HB3 -0.83 0.32 0.14 -0.04 2.02 1.61 2b3iA6 PRO 14 HG2 -0.21 -0.07 0.13 -0.04 2.03 1.85 2b3iA6 PRO 14 HG3 -0.30 0.08 0.10 -0.04 2.03 1.87 2b3iA6 PRO 14 HD2 -0.06 0.11 0.19 -0.04 3.68 3.88 2b3iA6 PRO 14 HD3 -0.05 0.31 0.22 -0.04 3.65 4.08 2b3iA6 LEU 15 H -0.09 0.20 0.33 -0.55 8.37 8.26 2b3iA6 LEU 15 HA -0.04 0.08 0.65 -0.75 4.35 4.28 2b3iA6 LEU 15 HB2 0.03 0.07 0.08 -0.04 1.64 1.78 2b3iA6 LEU 15 HB3 -0.00 0.18 -0.26 -0.04 1.64 1.52 2b3iA6 LEU 15 HG -0.02 -0.08 -0.07 -0.04 1.64 1.43 2b3iA6 LEU 15 HD13 0.02 0.02 -0.16 -0.04 0.93 0.77 2b3iA6 LEU 15 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.66 2b3iA6 TYR 16 H 0.16 0.13 0.02 -0.55 8.29 8.06 2b3iA6 TYR 16 HA 0.09 0.08 0.50 -0.75 4.56 4.47 2b3iA6 TYR 16 HB2 0.06 0.08 -0.23 -0.04 3.06 2.93 2b3iA6 TYR 16 HB3 0.22 0.11 -0.27 -0.04 2.98 3.00 2b3iA6 TYR 16 HD2 0.17 0.01 -0.52 -0.04 7.15 6.77 2b3iA6 TYR 16 HE2 0.19 -0.02 -0.14 -0.04 6.85 6.84 2b3iA6 GLU 17 H 0.15 0.46 0.20 -0.55 8.60 8.86 2b3iA6 GLU 17 HA 0.08 -0.06 0.74 -0.75 4.29 4.30 2b3iA6 GLU 17 HB2 0.02 0.08 -0.11 -0.04 2.09 2.04 2b3iA6 GLU 17 HB3 0.01 -0.04 0.13 -0.04 1.99 2.06 2b3iA6 GLU 17 HG2 0.02 -0.01 0.08 -0.04 2.34 2.39 2b3iA6 GLU 17 HG3 0.03 -0.04 0.11 -0.04 2.34 2.40 2b3iA6 PRO 18 HA 0.04 0.03 0.47 -0.51 4.44 4.47 2b3iA6 PRO 18 HB2 0.03 0.06 0.15 -0.04 2.28 2.47 2b3iA6 PRO 18 HB3 0.01 -0.02 0.20 -0.04 2.02 2.17 2b3iA6 PRO 18 HG2 0.01 0.18 0.18 -0.04 2.03 2.36 2b3iA6 PRO 18 HG3 -0.00 -0.02 0.20 -0.04 2.03 2.17 2b3iA6 PRO 18 HD2 -0.01 0.10 0.31 -0.04 3.68 4.03 2b3iA6 PRO 18 HD3 -0.02 0.14 0.46 -0.04 3.65 4.19 2b3iA6 LYS 19 H 0.04 0.07 0.22 -0.55 8.42 8.20 2b3iA6 LYS 19 HA 0.08 0.26 0.46 -0.75 4.32 4.37 2b3iA6 LYS 19 HB2 0.03 -0.09 0.23 -0.04 1.87 2.00 2b3iA6 LYS 19 HB3 0.03 -0.02 0.04 -0.04 1.79 1.79 2b3iA6 LYS 19 HG2 0.06 0.18 0.19 -0.04 1.46 1.84 2b3iA6 LYS 19 HG3 0.03 -0.06 0.11 -0.04 1.46 1.50 2b3iA6 LYS 19 HD2 0.01 -0.06 0.11 -0.04 1.69 1.71 2b3iA6 LYS 19 HD3 0.04 0.16 0.21 -0.04 1.68 2.05 2b3iA6 LYS 19 HE2 0.02 -0.04 0.06 -0.04 2.99 2.98 2b3iA6 LYS 19 HE3 0.01 -0.06 0.02 -0.04 2.99 2.93 2b3iA6 ALA 20 H 0.04 0.06 -0.15 -0.55 8.40 7.79 2b3iA6 ALA 20 HA 0.06 0.16 0.96 -0.75 4.34 4.76 2b3iA6 ALA 20 HB3 0.03 -0.00 -0.04 -0.04 1.41 1.35 2b3iA6 LEU 21 H 0.07 0.30 0.12 -0.55 8.37 8.31 2b3iA6 LEU 21 HA 0.01 0.11 0.84 -0.75 4.35 4.56 2b3iA6 LEU 21 HB2 -0.00 0.11 -0.04 -0.04 1.64 1.67 2b3iA6 LEU 21 HB3 0.05 0.22 0.11 -0.04 1.64 1.97 2b3iA6 LEU 21 HG -0.03 -0.11 -0.27 -0.04 1.64 1.19 2b3iA6 LEU 21 HD13 -0.04 0.02 0.09 -0.04 0.93 0.97 2b3iA6 LEU 21 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.60 2b3iA6 SER 22 H 0.00 0.28 0.22 -0.55 8.46 8.42 2b3iA6 SER 22 HA 0.02 0.02 1.13 -0.75 4.49 4.90 2b3iA6 SER 22 HB2 0.02 -0.01 -0.10 -0.04 3.95 3.81 2b3iA6 SER 22 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2b3iA6 ILE 23 H -0.00 0.54 0.27 -0.55 8.25 8.51 2b3iA6 ILE 23 HA -0.02 0.11 0.61 -0.75 4.18 4.14 2b3iA6 ILE 23 HB -0.04 -0.13 0.18 -0.04 1.89 1.86 2b3iA6 ILE 23 HG12 -0.08 0.09 -0.18 -0.04 1.49 1.27 2b3iA6 ILE 23 HG13 -0.06 -0.05 -0.23 -0.04 1.21 0.84 2b3iA6 ILE 23 HG23 -0.05 0.00 -0.29 -0.04 0.93 0.56 2b3iA6 ILE 23 HD13 -0.10 -0.02 -0.27 -0.04 0.88 0.45 2b3iA6 SER 24 H -0.02 0.19 0.15 -0.55 8.46 8.23 2b3iA6 SER 24 HA 0.00 0.01 0.80 -0.75 4.49 4.55 2b3iA6 SER 24 HB2 -0.00 0.11 0.02 -0.04 3.95 4.03 2b3iA6 SER 24 HB3 -0.00 -0.02 -0.07 -0.04 3.93 3.80 2b3iA6 ALA 25 H 0.00 0.24 0.00 -0.55 8.40 8.10 2b3iA6 ALA 25 HA -0.01 0.04 0.43 -0.75 4.34 4.05 2b3iA6 ALA 25 HB3 0.01 0.08 0.18 -0.04 1.41 1.64 2b3iA6 GLY 26 H -0.02 0.32 0.36 -0.55 8.43 8.53 2b3iA6 GLY 26 HA2 -0.01 0.02 0.39 -0.51 4.01 3.89 2b3iA6 GLY 26 HA3 -0.01 0.12 0.85 -0.51 4.01 4.46 2b3iA6 ASP 27 H -0.03 0.39 0.17 -0.55 8.40 8.38 2b3iA6 ASP 27 HA -0.02 0.23 0.49 -0.75 4.63 4.58 2b3iA6 ASP 27 HB2 -0.04 0.12 0.15 -0.04 2.71 2.90 2b3iA6 ASP 27 HB3 -0.04 0.01 0.08 -0.04 2.70 2.71 2b3iA6 THR 28 H -0.03 0.12 -0.03 -0.55 8.28 7.80 2b3iA6 THR 28 HA -0.02 0.20 1.01 -0.75 4.39 4.81 2b3iA6 THR 28 HB -0.01 -0.01 0.07 -0.04 4.32 4.32 2b3iA6 THR 28 HG23 0.02 -0.04 -0.34 -0.04 1.22 0.82 2b3iA6 VAL 29 H 0.00 0.71 0.26 -0.55 8.24 8.65 2b3iA6 VAL 29 HA -0.13 0.15 0.82 -0.75 4.13 4.21 2b3iA6 VAL 29 HB -0.01 0.00 0.04 -0.04 2.12 2.11 2b3iA6 VAL 29 HG13 -0.45 0.00 -0.23 -0.04 0.97 0.25 2b3iA6 VAL 29 HG23 -0.11 0.03 -0.45 -0.04 0.95 0.38 2b3iA6 GLU 30 H -0.14 0.86 0.38 -0.55 8.60 9.16 2b3iA6 GLU 30 HA 0.04 0.11 0.87 -0.75 4.29 4.56 2b3iA6 GLU 30 HB2 0.00 -0.03 0.02 -0.04 2.09 2.05 2b3iA6 GLU 30 HB3 -0.06 0.05 0.15 -0.04 1.99 2.08 2b3iA6 GLU 30 HG2 0.04 0.00 -0.13 -0.04 2.34 2.21 2b3iA6 GLU 30 HG3 0.02 0.00 -0.15 -0.04 2.34 2.17 2b3iA6 PHE 31 H 0.13 0.52 0.26 -0.55 8.34 8.69 2b3iA6 PHE 31 HA -0.03 0.28 1.12 -0.75 4.62 5.24 2b3iA6 PHE 31 HB2 -0.24 0.05 0.22 -0.04 3.15 3.15 2b3iA6 PHE 31 HB3 -0.04 -0.04 -0.00 -0.04 3.06 2.93 2b3iA6 PHE 31 HD2 -0.11 0.06 -0.08 -0.04 7.28 7.11 2b3iA6 PHE 31 HE2 -0.39 -0.01 -0.16 -0.04 7.38 6.78 2b3iA6 PHE 31 HZ -0.63 -0.04 -0.21 -0.04 7.32 6.40 2b3iA6 VAL 32 H 0.06 0.84 0.39 -0.55 8.24 8.98 2b3iA6 VAL 32 HA 0.06 -0.00 1.04 -0.75 4.13 4.48 2b3iA6 VAL 32 HB 0.01 -0.05 -0.16 -0.04 2.12 1.87 2b3iA6 VAL 32 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.76 2b3iA6 VAL 32 HG23 -0.02 0.00 0.15 -0.04 0.95 1.04 2b3iA6 MET 33 H -0.07 0.15 0.08 -0.55 8.47 8.09 2b3iA6 MET 33 HA -0.17 0.06 0.79 -0.75 4.52 4.45 2b3iA6 MET 33 HB2 -0.16 -0.11 0.07 -0.04 2.15 1.90 2b3iA6 MET 33 HB3 -0.07 0.09 -0.12 -0.04 2.03 1.88 2b3iA6 MET 33 HG2 -0.08 0.08 -0.06 -0.04 2.63 2.53 2b3iA6 MET 33 HG3 0.04 -0.08 -0.10 -0.04 2.56 2.38 2b3iA6 MET 33 HE3 0.13 0.00 -0.16 -0.04 2.10 2.04 2b3iA6 ASN 34 H -0.19 0.41 0.25 -0.55 8.53 8.45 2b3iA6 ASN 34 HA -0.07 0.03 0.39 -0.75 4.76 4.35 2b3iA6 ASN 34 HB2 -0.12 0.12 -0.43 -0.04 2.88 2.41 2b3iA6 ASN 34 HB3 -0.10 -0.09 -0.26 -0.04 2.79 2.30 2b3iA6 ASN 34 HD21 -0.06 -0.08 -0.34 -0.04 7.03 6.50 2b3iA6 ASN 34 HD22 -0.04 -0.11 -0.08 -0.04 7.74 7.47 2b3iA6 LYS 35 H -0.11 0.47 0.17 -0.55 8.42 8.40 2b3iA6 LYS 35 HA -0.03 0.09 0.30 -0.75 4.32 3.92 2b3iA6 LYS 35 HB2 -0.20 -0.11 0.15 -0.04 1.87 1.67 2b3iA6 LYS 35 HB3 -0.13 0.20 -0.22 -0.04 1.79 1.60 2b3iA6 LYS 35 HG2 -0.16 0.00 -0.34 -0.04 1.46 0.92 2b3iA6 LYS 35 HG3 -0.42 -0.04 -0.10 -0.04 1.46 0.87 2b3iA6 LYS 35 HD2 -0.13 0.00 -0.47 -0.04 1.69 1.06 2b3iA6 LYS 35 HD3 -0.13 0.10 -0.49 -0.04 1.68 1.12 2b3iA6 LYS 35 HE2 -0.25 0.01 -0.07 -0.04 2.99 2.64 2b3iA6 LYS 35 HE3 -0.12 -0.05 -0.11 -0.04 2.99 2.67 2b3iA6 VAL 36 H -0.11 0.12 0.08 -0.55 8.24 7.77 2b3iA6 VAL 36 HA 0.01 0.04 0.34 -0.75 4.13 3.76 2b3iA6 VAL 36 HB -0.10 -0.03 -0.12 -0.04 2.12 1.83 2b3iA6 VAL 36 HG13 -0.05 -0.04 -0.42 -0.04 0.97 0.42 2b3iA6 VAL 36 HG23 -0.11 0.03 0.05 -0.04 0.95 0.88 2b3iA6 GLY 37 H 0.06 -0.04 -0.16 -0.55 8.43 7.75 2b3iA6 GLY 37 HA2 -0.44 0.33 0.45 -0.51 4.01 3.84 2b3iA6 GLY 37 HA3 0.07 -0.01 0.18 -0.51 4.01 3.74 2b3iA6 PRO 38 HA 0.01 0.14 0.30 -0.51 4.44 4.39 2b3iA6 PRO 38 HB2 0.01 -0.03 -0.08 -0.04 2.28 2.14 2b3iA6 PRO 38 HB3 0.00 0.11 -0.11 -0.04 2.02 1.97 2b3iA6 PRO 38 HG2 -0.06 -0.02 -0.04 -0.04 2.03 1.86 2b3iA6 PRO 38 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.97 2b3iA6 PRO 38 HD2 -0.13 0.04 0.15 -0.04 3.68 3.71 2b3iA6 PRO 38 HD3 -0.04 0.10 0.25 -0.04 3.65 3.92 2b3iA6 HIS 39 H 0.17 0.30 0.16 -0.55 8.41 8.49 2b3iA6 HIS 39 HA 0.10 0.13 0.69 -0.75 4.63 4.80 2b3iA6 HIS 39 HB2 0.26 -0.01 -0.02 -0.04 3.26 3.45 2b3iA6 HIS 39 HB3 0.21 -0.08 0.16 -0.04 3.20 3.45 2b3iA6 HIS 39 HD2 0.04 -0.13 -0.35 -0.04 6.97 6.49 2b3iA6 HIS 39 HE1 -0.21 -0.15 -0.09 -0.04 7.75 7.25 2b3iA6 ASN 40 H 0.24 0.32 0.17 -0.55 8.53 8.72 2b3iA6 ASN 40 HA -0.27 0.09 0.33 -0.75 4.76 4.16 2b3iA6 ASN 40 HB2 -0.08 0.31 0.21 -0.04 2.88 3.27 2b3iA6 ASN 40 HB3 0.06 0.15 -0.14 -0.04 2.79 2.82 2b3iA6 ASN 40 HD21 -0.00 0.09 -0.06 -0.04 7.03 7.02 2b3iA6 ASN 40 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.63 2b3iA6 VAL 41 H -0.27 0.44 0.11 -0.55 8.24 7.97 2b3iA6 VAL 41 HA -0.40 0.14 0.63 -0.75 4.13 3.75 2b3iA6 VAL 41 HB -0.59 -0.06 0.16 -0.04 2.12 1.60 2b3iA6 VAL 41 HG13 -1.26 -0.00 -0.11 -0.04 0.97 -0.45 2b3iA6 VAL 41 HG23 -1.03 0.01 -0.27 -0.04 0.95 -0.39 2b3iA6 ILE 42 H -0.29 0.43 0.02 -0.55 8.25 7.86 2b3iA6 ILE 42 HA -0.18 0.13 0.94 -0.75 4.18 4.32 2b3iA6 ILE 42 HB -0.17 0.08 0.03 -0.04 1.89 1.79 2b3iA6 ILE 42 HG12 -0.08 -0.19 -0.43 -0.04 1.49 0.75 2b3iA6 ILE 42 HG13 0.03 -0.01 -0.12 -0.04 1.21 1.07 2b3iA6 ILE 42 HG23 -0.01 0.06 -0.08 -0.04 0.93 0.85 2b3iA6 ILE 42 HD13 -0.02 0.02 -0.19 -0.04 0.88 0.65 2b3iA6 PHE 43 H -0.25 0.10 -0.12 -0.55 8.34 7.52 2b3iA6 PHE 43 HA -0.07 -0.08 0.45 -0.75 4.62 4.16 2b3iA6 PHE 43 HB2 -0.07 0.10 -0.20 -0.04 3.15 2.95 2b3iA6 PHE 43 HB3 -0.00 -0.03 -0.04 -0.04 3.06 2.94 2b3iA6 PHE 43 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.16 2b3iA6 PHE 43 HE2 -0.16 0.09 -0.40 -0.04 7.38 6.87 2b3iA6 PHE 43 HZ -0.22 0.06 -0.16 -0.04 7.32 6.96 2b3iA6 ASP 44 H 0.16 0.78 0.29 -0.55 8.40 9.09 2b3iA6 ASP 44 HA 0.22 0.19 0.62 -0.75 4.63 4.91 2b3iA6 ASP 44 HB2 0.19 -0.06 -0.23 -0.04 2.71 2.56 2b3iA6 ASP 44 HB3 0.13 0.01 0.02 -0.04 2.70 2.81 2b3iA6 LYS 45 H 0.11 0.23 0.17 -0.55 8.42 8.38 2b3iA6 LYS 45 HA 0.01 -0.05 0.31 -0.75 4.32 3.84 2b3iA6 LYS 45 HB2 0.05 0.03 -0.48 -0.04 1.87 1.42 2b3iA6 LYS 45 HB3 0.00 -0.00 -0.08 -0.04 1.79 1.67 2b3iA6 LYS 45 HG2 0.00 -0.13 0.16 -0.04 1.46 1.45 2b3iA6 LYS 45 HG3 0.04 0.26 0.26 -0.04 1.46 1.98 2b3iA6 LYS 45 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2b3iA6 LYS 45 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 2b3iA6 LYS 45 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2b3iA6 LYS 45 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.97 2b3iA6 VAL 46 H -0.09 0.17 0.18 -0.55 8.24 7.94 2b3iA6 VAL 46 HA -0.21 0.31 0.95 -0.75 4.13 4.42 2b3iA6 VAL 46 HB -0.33 -0.22 -0.07 -0.04 2.12 1.46 2b3iA6 VAL 46 HG13 -0.32 0.03 -0.28 -0.04 0.97 0.36 2b3iA6 VAL 46 HG23 -1.35 0.04 -0.09 -0.04 0.95 -0.49 2b3iA6 PRO 47 HA -0.08 0.07 0.54 -0.51 4.44 4.47 2b3iA6 PRO 47 HB2 -0.06 0.16 0.06 -0.04 2.28 2.40 2b3iA6 PRO 47 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.04 2b3iA6 PRO 47 HG2 -0.12 0.25 0.08 -0.04 2.03 2.19 2b3iA6 PRO 47 HG3 -0.09 -0.07 0.14 -0.04 2.03 1.97 2b3iA6 PRO 47 HD2 -0.48 0.06 0.03 -0.04 3.68 3.25 2b3iA6 PRO 47 HD3 -0.23 0.27 0.18 -0.04 3.65 3.82 2b3iA6 ALA 48 H -0.05 0.07 0.17 -0.55 8.40 8.04 2b3iA6 ALA 48 HA -0.04 0.03 0.39 -0.75 4.34 3.96 2b3iA6 ALA 48 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 2b3iA6 GLY 49 H -0.03 0.15 0.12 -0.55 8.43 8.12 2b3iA6 GLY 49 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 2b3iA6 GLY 49 HA3 -0.01 0.20 0.82 -0.51 4.01 4.51 2b3iA6 GLU 50 H -0.07 0.41 -0.04 -0.55 8.60 8.35 2b3iA6 GLU 50 HA -0.01 0.26 0.95 -0.75 4.29 4.73 2b3iA6 GLU 50 HB2 0.07 0.06 -0.06 -0.04 2.09 2.13 2b3iA6 GLU 50 HB3 0.01 -0.06 -0.06 -0.04 1.99 1.83 2b3iA6 GLU 50 HG2 0.17 0.02 -0.01 -0.04 2.34 2.48 2b3iA6 GLU 50 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 2b3iA6 SER 51 H -0.05 0.18 -0.04 -0.55 8.46 8.00 2b3iA6 SER 51 HA -0.07 0.24 0.84 -0.75 4.49 4.74 2b3iA6 SER 51 HB2 -0.04 0.00 -0.00 -0.04 3.95 3.86 2b3iA6 SER 51 HB3 -0.05 -0.02 -0.03 -0.04 3.93 3.79 2b3iA6 ALA 52 H -0.14 0.19 -0.10 -0.55 8.40 7.81 2b3iA6 ALA 52 HA -0.50 0.05 0.34 -0.75 4.34 3.47 2b3iA6 ALA 52 HB3 -0.08 0.01 -0.07 -0.04 1.41 1.22 2b3iA6 PRO 53 HA 0.06 0.14 0.37 -0.51 4.44 4.50 2b3iA6 PRO 53 HB2 0.02 0.04 0.17 -0.04 2.28 2.47 2b3iA6 PRO 53 HB3 0.04 0.14 0.02 -0.04 2.02 2.18 2b3iA6 PRO 53 HG2 -0.01 0.05 -0.00 -0.04 2.03 2.03 2b3iA6 PRO 53 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 2b3iA6 PRO 53 HD2 -0.05 -0.01 -0.14 -0.04 3.68 3.44 2b3iA6 PRO 53 HD3 -0.04 -0.05 0.09 -0.04 3.65 3.61 2b3iA6 ALA 54 H -0.00 0.42 -0.39 -0.55 8.40 7.88 2b3iA6 ALA 54 HA 0.01 0.12 0.56 -0.75 4.34 4.27 2b3iA6 ALA 54 HB3 -0.02 -0.00 -0.14 -0.04 1.41 1.20 2b3iA6 LEU 55 H -0.10 0.37 0.21 -0.55 8.37 8.31 2b3iA6 LEU 55 HA 0.03 0.09 0.45 -0.75 4.35 4.18 2b3iA6 LEU 55 HB2 -0.46 -0.00 0.14 -0.04 1.64 1.28 2b3iA6 LEU 55 HB3 0.07 -0.02 0.01 -0.04 1.64 1.66 2b3iA6 LEU 55 HG -0.08 -0.01 0.02 -0.04 1.64 1.53 2b3iA6 LEU 55 HD13 -0.14 -0.02 -0.06 -0.04 0.93 0.66 2b3iA6 LEU 55 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 2b3iA6 SER 56 H 0.23 -0.05 -0.31 -0.55 8.46 7.78 2b3iA6 SER 56 HA 0.03 -0.03 0.37 -0.75 4.49 4.10 2b3iA6 SER 56 HB2 -0.02 0.04 0.10 -0.04 3.95 4.03 2b3iA6 SER 56 HB3 0.10 -0.31 0.19 -0.04 3.93 3.86 2b3iA6 ASN 57 H -0.18 0.48 0.39 -0.55 8.53 8.66 2b3iA6 ASN 57 HA 0.01 0.26 1.03 -0.75 4.76 5.31 2b3iA6 ASN 57 HB2 -0.26 -0.15 0.16 -0.04 2.88 2.58 2b3iA6 ASN 57 HB3 0.03 0.03 0.07 -0.04 2.79 2.88 2b3iA6 ASN 57 HD21 -0.67 -0.06 -0.03 -0.04 7.03 6.23 2b3iA6 ASN 57 HD22 -0.68 0.04 -0.05 -0.04 7.74 7.01 2b3iA6 THR 58 H 0.01 0.29 0.04 -0.55 8.28 8.07 2b3iA6 THR 58 HA 0.00 0.12 0.62 -0.75 4.39 4.37 2b3iA6 THR 58 HB 0.01 0.04 -0.01 -0.04 4.32 4.32 2b3iA6 THR 58 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 2b3iA6 LYS 59 H 0.04 0.08 -0.77 -0.55 8.42 7.22 2b3iA6 LYS 59 HA 0.06 0.22 0.87 -0.75 4.32 4.72 2b3iA6 LYS 59 HB2 0.08 -0.04 -0.02 -0.04 1.87 1.84 2b3iA6 LYS 59 HB3 0.15 0.00 0.12 -0.04 1.79 2.03 2b3iA6 LYS 59 HG2 0.08 0.05 -0.07 -0.04 1.46 1.47 2b3iA6 LYS 59 HG3 0.05 0.02 -0.01 -0.04 1.46 1.48 2b3iA6 LYS 59 HD2 0.05 0.00 -0.02 -0.04 1.69 1.69 2b3iA6 LYS 59 HD3 0.10 -0.01 -0.00 -0.04 1.68 1.73 2b3iA6 LYS 59 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.98 2b3iA6 LYS 59 HE3 0.05 0.01 -0.02 -0.04 2.99 2.98 2b3iA6 LEU 60 H 0.07 0.21 -0.19 -0.55 8.37 7.91 2b3iA6 LEU 60 HA 0.19 0.28 0.51 -0.75 4.35 4.57 2b3iA6 LEU 60 HB2 0.04 -0.01 -0.06 -0.04 1.64 1.58 2b3iA6 LEU 60 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 2b3iA6 LEU 60 HG 0.04 -0.05 0.11 -0.04 1.64 1.70 2b3iA6 LEU 60 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 2b3iA6 LEU 60 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 2b3iA6 ALA 61 H 0.30 0.19 0.25 -0.55 8.40 8.59 2b3iA6 ALA 61 HA 0.02 0.04 0.61 -0.75 4.34 4.26 2b3iA6 ALA 61 HB3 -0.36 0.01 0.08 -0.04 1.41 1.10 2b3iA6 ILE 62 H -0.00 0.16 0.21 -0.55 8.25 8.07 2b3iA6 ILE 62 HA -0.00 0.06 0.48 -0.75 4.18 3.96 2b3iA6 ILE 62 HB -0.00 -0.05 0.15 -0.04 1.89 1.95 2b3iA6 ILE 62 HG12 0.01 0.14 0.07 -0.04 1.49 1.67 2b3iA6 ILE 62 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 2b3iA6 ILE 62 HG23 -0.00 -0.00 -0.06 -0.04 0.93 0.83 2b3iA6 ILE 62 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 2b3iA6 ALA 63 H -0.03 -0.00 0.03 -0.55 8.40 7.86 2b3iA6 ALA 63 HA -0.02 0.13 0.51 -0.75 4.34 4.20 2b3iA6 ALA 63 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.39 2b3iA6 PRO 64 HA -0.07 0.05 0.45 -0.51 4.44 4.36 2b3iA6 PRO 64 HB2 -0.04 0.08 -0.01 -0.04 2.28 2.27 2b3iA6 PRO 64 HB3 -0.03 0.04 0.04 -0.04 2.02 2.02 2b3iA6 PRO 64 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 2b3iA6 PRO 64 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2b3iA6 PRO 64 HD2 -0.02 0.05 0.21 -0.04 3.68 3.87 2b3iA6 PRO 64 HD3 -0.02 0.17 0.25 -0.04 3.65 4.01 2b3iA6 GLY 65 H -0.10 0.18 0.06 -0.55 8.43 8.02 2b3iA6 GLY 65 HA2 -0.05 0.06 0.35 -0.51 4.01 3.86 2b3iA6 GLY 65 HA3 -0.07 0.05 0.45 -0.51 4.01 3.93 2b3iA6 SER 66 H -0.09 0.25 -0.01 -0.55 8.46 8.07 2b3iA6 SER 66 HA -0.05 -0.16 0.67 -0.75 4.49 4.19 2b3iA6 SER 66 HB2 0.02 0.02 0.03 -0.04 3.95 3.97 2b3iA6 SER 66 HB3 0.02 0.02 0.04 -0.04 3.93 3.98 2b3iA6 PHE 67 H -0.06 0.04 0.14 -0.55 8.34 7.91 2b3iA6 PHE 67 HA 0.04 0.01 0.38 -0.75 4.62 4.30 2b3iA6 PHE 67 HB2 -0.15 0.16 0.24 -0.04 3.15 3.35 2b3iA6 PHE 67 HB3 -0.46 0.04 0.13 -0.04 3.06 2.73 2b3iA6 PHE 67 HD2 -0.00 0.03 -0.05 -0.04 7.28 7.21 2b3iA6 PHE 67 HE2 0.03 0.10 -0.04 -0.04 7.38 7.43 2b3iA6 PHE 67 HZ 0.04 0.07 -0.55 -0.04 7.32 6.84 2b3iA6 TYR 68 H -0.02 0.29 0.24 -0.55 8.29 8.25 2b3iA6 TYR 68 HA 0.10 0.09 0.37 -0.75 4.56 4.36 2b3iA6 TYR 68 HB2 0.07 -0.04 0.21 -0.04 3.06 3.26 2b3iA6 TYR 68 HB3 0.10 0.27 -0.05 -0.04 2.98 3.27 2b3iA6 TYR 68 HD2 0.11 0.10 -0.41 -0.04 7.15 6.92 2b3iA6 TYR 68 HE2 -0.01 -0.03 -0.13 -0.04 6.85 6.64 2b3iA6 SER 69 H 0.32 0.19 0.20 -0.55 8.46 8.62 2b3iA6 SER 69 HA 0.21 0.25 1.10 -0.75 4.49 5.29 2b3iA6 SER 69 HB2 0.10 0.03 -0.10 -0.04 3.95 3.94 2b3iA6 SER 69 HB3 0.07 0.00 -0.06 -0.04 3.93 3.90 2b3iA6 VAL 70 H 0.15 0.35 0.15 -0.55 8.24 8.34 2b3iA6 VAL 70 HA 0.10 0.11 0.70 -0.75 4.13 4.29 2b3iA6 VAL 70 HB 0.11 0.04 -0.05 -0.04 2.12 2.18 2b3iA6 VAL 70 HG13 0.21 0.05 -0.08 -0.04 0.97 1.12 2b3iA6 VAL 70 HG23 0.30 0.03 -0.08 -0.04 0.95 1.17 2b3iA6 THR 71 H 0.02 0.17 0.16 -0.55 8.28 8.08 2b3iA6 THR 71 HA -0.01 0.15 1.03 -0.75 4.39 4.81 2b3iA6 THR 71 HB 0.00 -0.07 0.10 -0.04 4.32 4.31 2b3iA6 THR 71 HG23 -0.01 0.07 -0.09 -0.04 1.22 1.15 2b3iA6 LEU 72 H -0.06 0.55 0.23 -0.55 8.37 8.54 2b3iA6 LEU 72 HA -0.06 0.16 0.87 -0.75 4.35 4.57 2b3iA6 LEU 72 HB2 -0.19 0.03 -0.11 -0.04 1.64 1.33 2b3iA6 LEU 72 HB3 -0.27 -0.03 -0.04 -0.04 1.64 1.26 2b3iA6 LEU 72 HG -0.14 0.01 -0.40 -0.04 1.64 1.06 2b3iA6 LEU 72 HD13 -0.62 0.00 -0.22 -0.04 0.93 0.06 2b3iA6 LEU 72 HD23 -0.17 0.02 -0.12 -0.04 0.89 0.58 2b3iA6 GLY 73 H -0.00 0.04 0.08 -0.55 8.43 8.01 2b3iA6 GLY 73 HA2 -0.00 -0.01 0.68 -0.51 4.01 4.16 2b3iA6 GLY 73 HA3 0.01 0.07 0.23 -0.51 4.01 3.81 2b3iA6 THR 74 H 0.07 -0.00 0.08 -0.55 8.28 7.88 2b3iA6 THR 74 HA 0.05 0.13 0.41 -0.75 4.39 4.22 2b3iA6 THR 74 HB 0.17 -0.14 -0.02 -0.04 4.32 4.28 2b3iA6 THR 74 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 2b3iA6 PRO 75 HA 0.10 0.30 0.70 -0.51 4.44 5.03 2b3iA6 PRO 75 HB2 0.03 -0.07 0.06 -0.04 2.28 2.26 2b3iA6 PRO 75 HB3 0.04 0.14 0.23 -0.04 2.02 2.38 2b3iA6 PRO 75 HG2 0.02 -0.01 0.14 -0.04 2.03 2.13 2b3iA6 PRO 75 HG3 0.02 0.02 0.15 -0.04 2.03 2.18 2b3iA6 PRO 75 HD2 0.03 0.07 0.26 -0.04 3.68 4.00 2b3iA6 PRO 75 HD3 0.03 0.13 0.26 -0.04 3.65 4.03 2b3iA6 GLY 76 H 0.11 0.14 0.21 -0.55 8.43 8.35 2b3iA6 GLY 76 HA2 0.04 -0.00 0.30 -0.51 4.01 3.84 2b3iA6 GLY 76 HA3 -0.01 0.22 0.73 -0.51 4.01 4.44 2b3iA6 THR 77 H 0.01 0.18 0.16 -0.55 8.28 8.09 2b3iA6 THR 77 HA 0.20 0.17 0.99 -0.75 4.39 4.99 2b3iA6 THR 77 HB 0.04 0.01 0.15 -0.04 4.32 4.47 2b3iA6 THR 77 HG23 0.08 0.00 -0.14 -0.04 1.22 1.13 2b3iA6 TYR 78 H 0.47 1.12 0.39 -0.55 8.29 9.72 2b3iA6 TYR 78 HA 0.08 0.12 0.79 -0.75 4.56 4.79 2b3iA6 TYR 78 HB2 0.12 0.07 0.22 -0.04 3.06 3.42 2b3iA6 TYR 78 HB3 0.15 -0.04 -0.07 -0.04 2.98 2.97 2b3iA6 TYR 78 HD2 -0.08 0.06 -0.09 -0.04 7.15 7.00 2b3iA6 TYR 78 HE2 -0.08 0.06 -0.17 -0.04 6.85 6.63 2b3iA6 SER 79 H 0.18 0.28 0.28 -0.55 8.46 8.65 2b3iA6 SER 79 HA 0.19 0.32 1.17 -0.75 4.49 5.41 2b3iA6 SER 79 HB2 0.08 0.05 0.10 -0.04 3.95 4.14 2b3iA6 SER 79 HB3 0.06 0.04 0.06 -0.04 3.93 4.06 2b3iA6 PHE 80 H -0.31 0.55 0.28 -0.55 8.34 8.30 2b3iA6 PHE 80 HA -0.19 -0.00 0.64 -0.75 4.62 4.32 2b3iA6 PHE 80 HB2 -0.55 -0.07 -0.08 -0.04 3.15 2.41 2b3iA6 PHE 80 HB3 -0.19 0.00 -0.25 -0.04 3.06 2.58 2b3iA6 PHE 80 HD2 -0.46 -0.06 -0.41 -0.04 7.28 6.30 2b3iA6 PHE 80 HE2 -0.86 -0.02 -0.40 -0.04 7.38 6.06 2b3iA6 PHE 80 HZ -0.15 0.14 -0.20 -0.04 7.32 7.07 2b3iA6 TYR 81 H -0.23 0.24 0.00 -0.55 8.29 7.74 2b3iA6 TYR 81 HA 0.18 0.14 0.53 -0.75 4.56 4.66 2b3iA6 TYR 81 HB2 0.08 0.06 0.10 -0.04 3.06 3.26 2b3iA6 TYR 81 HB3 -0.01 0.16 0.01 -0.04 2.98 3.10 2b3iA6 TYR 81 HD2 0.04 0.03 -0.60 -0.04 7.15 6.59 2b3iA6 TYR 81 HE2 0.04 -0.08 -0.13 -0.04 6.85 6.63 2b3iA6 CYS 82 H 0.45 0.43 0.15 -0.55 8.50 8.99 2b3iA6 CYS 82 HA 0.27 0.04 0.61 -0.75 4.58 4.74 2b3iA6 CYS 82 HB2 0.18 0.17 0.06 -0.04 2.97 3.33 2b3iA6 CYS 82 HB3 0.17 -0.19 -0.21 -0.04 2.97 2.69 2b3iA6 THR 83 H 0.09 0.07 0.02 -0.55 8.28 7.92 2b3iA6 THR 83 HA 0.15 0.17 0.46 -0.75 4.39 4.43 2b3iA6 THR 83 HB 0.04 -0.06 0.06 -0.04 4.32 4.32 2b3iA6 THR 83 HG23 0.00 0.00 -0.18 -0.04 1.22 1.01 2b3iA6 PRO 84 HA -0.10 0.15 0.54 -0.51 4.44 4.52 2b3iA6 PRO 84 HB2 -0.50 0.12 -0.07 -0.04 2.28 1.79 2b3iA6 PRO 84 HB3 -0.19 0.04 0.03 -0.04 2.02 1.86 2b3iA6 PRO 84 HG2 -0.63 0.20 -0.03 -0.04 2.03 1.53 2b3iA6 PRO 84 HG3 -0.22 0.07 -0.09 -0.04 2.03 1.75 2b3iA6 PRO 84 HD2 -0.08 -0.07 0.06 -0.04 3.68 3.55 2b3iA6 PRO 84 HD3 -0.05 0.11 0.08 -0.04 3.65 3.75 2b3iA6 HIS 85 H -0.24 0.13 -0.19 -0.55 8.41 7.56 2b3iA6 HIS 85 HA -0.00 0.11 0.63 -0.75 4.63 4.61 2b3iA6 HIS 85 HB2 0.00 -0.05 0.11 -0.04 3.26 3.28 2b3iA6 HIS 85 HB3 0.00 0.11 0.14 -0.04 3.20 3.40 2b3iA6 HIS 85 HD2 -0.12 -0.14 0.04 -0.04 6.97 6.70 2b3iA6 HIS 85 HE1 -0.12 0.03 -0.14 -0.04 7.75 7.49 2b3iA6 ARG 86 H 0.02 0.48 -0.83 -0.55 8.46 7.58 2b3iA6 ARG 86 HA 0.05 0.14 0.57 -0.75 4.34 4.35 2b3iA6 ARG 86 HB2 -0.11 -0.05 0.06 -0.04 1.90 1.75 2b3iA6 ARG 86 HB3 -0.01 0.26 0.02 -0.04 1.80 2.03 2b3iA6 ARG 86 HG2 -0.01 0.04 0.04 -0.04 1.67 1.70 2b3iA6 ARG 86 HG3 -0.03 -0.05 -0.24 -0.04 1.67 1.30 2b3iA6 ARG 86 HD2 -0.07 -0.05 -0.01 -0.04 3.22 3.05 2b3iA6 ARG 86 HD3 -0.03 0.18 0.08 -0.04 3.22 3.41 2b3iA6 GLY 87 H 0.03 0.12 0.01 -0.55 8.43 8.04 2b3iA6 GLY 87 HA2 0.00 0.22 0.77 -0.51 4.01 4.49 2b3iA6 GLY 87 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 2b3iA6 ALA 88 H 0.07 -0.03 -0.15 -0.55 8.40 7.74 2b3iA6 ALA 88 HA 0.03 0.10 0.40 -0.75 4.34 4.11 2b3iA6 ALA 88 HB3 0.07 0.04 0.08 -0.04 1.41 1.55 2b3iA6 GLY 89 H 0.04 -0.04 -0.89 -0.55 8.43 6.99 2b3iA6 GLY 89 HA2 0.03 0.02 0.16 -0.51 4.01 3.72 2b3iA6 GLY 89 HA3 0.03 0.12 0.52 -0.51 4.01 4.17 2b3iA6 MET 90 H 0.09 0.24 -0.01 -0.55 8.47 8.24 2b3iA6 MET 90 HA 0.09 0.16 1.07 -0.75 4.52 5.09 2b3iA6 MET 90 HB2 0.03 0.39 0.01 -0.04 2.15 2.54 2b3iA6 MET 90 HB3 0.14 0.12 0.26 -0.04 2.03 2.50 2b3iA6 MET 90 HG2 -0.45 -0.11 -0.06 -0.04 2.63 1.98 2b3iA6 MET 90 HG3 -0.19 -0.22 -0.07 -0.04 2.56 2.04 2b3iA6 MET 90 HE3 -0.68 -0.01 -0.24 -0.04 2.10 1.13 2b3iA6 VAL 91 H 0.11 0.34 -0.01 -0.55 8.24 8.13 2b3iA6 VAL 91 HA 0.04 0.13 1.04 -0.75 4.13 4.59 2b3iA6 VAL 91 HB -0.08 0.11 0.15 -0.04 2.12 2.25 2b3iA6 VAL 91 HG13 0.08 0.01 -0.08 -0.04 0.97 0.94 2b3iA6 VAL 91 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.89 2b3iA6 GLY 92 H -1.07 0.23 0.14 -0.55 8.43 7.19 2b3iA6 GLY 92 HA2 -0.21 0.44 0.89 -0.51 4.01 4.63 2b3iA6 GLY 92 HA3 -0.57 -0.01 0.27 -0.51 4.01 3.20 2b3iA6 THR 93 H 0.11 0.40 0.29 -0.55 8.28 8.53 2b3iA6 THR 93 HA 0.27 0.26 0.86 -0.75 4.39 5.02 2b3iA6 THR 93 HB 0.07 -0.11 0.03 -0.04 4.32 4.27 2b3iA6 THR 93 HG23 0.10 -0.02 -0.02 -0.04 1.22 1.24 2b3iA6 ILE 94 H 0.29 0.62 0.30 -0.55 8.25 8.91 2b3iA6 ILE 94 HA 0.10 0.29 0.80 -0.75 4.18 4.62 2b3iA6 ILE 94 HB 0.13 -0.08 -0.05 -0.04 1.89 1.85 2b3iA6 ILE 94 HG12 0.02 0.06 -0.07 -0.04 1.49 1.45 2b3iA6 ILE 94 HG13 0.26 -0.06 -0.87 -0.04 1.21 0.50 2b3iA6 ILE 94 HG23 -0.14 0.02 -0.27 -0.04 0.93 0.50 2b3iA6 ILE 94 HD13 -0.14 -0.01 -0.23 -0.04 0.88 0.45 2b3iA6 THR 95 H 0.06 0.54 0.38 -0.55 8.28 8.71 2b3iA6 THR 95 HA 0.16 0.32 1.10 -0.75 4.39 5.22 2b3iA6 THR 95 HB 0.04 -0.10 0.22 -0.04 4.32 4.44 2b3iA6 THR 95 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 2b3iA6 VAL 96 H 0.12 0.45 0.18 -0.55 8.24 8.44 2b3iA6 VAL 96 HA -0.00 0.15 0.47 -0.75 4.13 3.99 2b3iA6 VAL 96 HB 0.15 0.16 0.06 -0.04 2.12 2.45 2b3iA6 VAL 96 HG13 0.02 -0.08 -0.51 -0.04 0.97 0.36 2b3iA6 VAL 96 HG23 -0.20 -0.01 -0.45 -0.04 0.95 0.24 2b3iA6 GLU 97 H 0.02 0.65 0.11 -0.55 8.60 8.83 2b3iA6 GLU 97 HA 0.03 0.13 0.49 -0.75 4.29 4.18 2b3iA6 GLU 97 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 2b3iA6 GLU 97 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 2b3iA6 GLU 97 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 2b3iA6 GLU 97 HG3 0.01 0.01 0.00 -0.04 2.34 2.32