============================================================================= 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 -5.885 18.948 4.369 -99.200 -91.000 TYR 16 0.840 0.005 2.992 2.627 -99.200 -91.000 PHE 31 1.000 -2.276 -1.017 -2.688 -99.200 -91.000 HIS 39 0.900 -0.665 9.643 -0.665 -99.200 -91.000 PHE 43 1.000 3.580 -4.217 -1.906 -99.200 -91.000 PHE 67 1.000 -0.566 5.851 -6.721 -99.200 -91.000 TYR 68 0.840 -0.146 0.699 -8.506 -99.200 -91.000 TYR 78 0.840 2.248 -10.440 0.526 -99.200 -91.000 PHE 80 1.000 0.589 -1.458 3.020 -99.200 -91.000 TYR 81 0.840 8.548 1.795 2.745 -99.200 -91.000 HIS 85 0.900 2.326 11.400 2.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3iA2 ALA 1 HA -0.01 -0.05 0.19 -0.75 4.34 3.73 2b3iA2 ALA 1 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.46 2b3iA2 SER 2 H -0.01 0.29 0.21 -0.55 8.46 8.41 2b3iA2 SER 2 HA -0.02 0.03 0.74 -0.75 4.49 4.49 2b3iA2 SER 2 HB2 -0.01 -0.00 -0.11 -0.04 3.95 3.79 2b3iA2 SER 2 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 2b3iA2 VAL 3 H -0.03 0.52 0.35 -0.55 8.24 8.52 2b3iA2 VAL 3 HA -0.04 0.21 0.98 -0.75 4.13 4.52 2b3iA2 VAL 3 HB -0.08 0.00 0.20 -0.04 2.12 2.21 2b3iA2 VAL 3 HG13 -0.03 0.00 -0.03 -0.04 0.97 0.87 2b3iA2 VAL 3 HG23 -0.07 0.02 0.07 -0.04 0.95 0.93 2b3iA2 GLN 4 H -0.10 0.30 0.25 -0.55 8.47 8.38 2b3iA2 GLN 4 HA -0.18 0.07 0.80 -0.75 4.36 4.30 2b3iA2 GLN 4 HB2 -0.09 -0.01 -0.19 -0.04 2.15 1.82 2b3iA2 GLN 4 HB3 -0.06 0.02 -0.12 -0.04 2.02 1.82 2b3iA2 GLN 4 HG2 -0.04 0.04 -0.17 -0.04 2.40 2.18 2b3iA2 GLN 4 HG3 -0.07 -0.02 0.10 -0.04 2.39 2.37 2b3iA2 GLN 4 HE21 -0.06 0.03 -0.06 -0.04 6.97 6.83 2b3iA2 GLN 4 HE22 -0.04 -0.00 -0.08 -0.04 7.69 7.52 2b3iA2 ILE 5 H -0.44 0.46 -0.04 -0.55 8.25 7.67 2b3iA2 ILE 5 HA -0.24 0.29 1.03 -0.75 4.18 4.51 2b3iA2 ILE 5 HB -1.93 0.13 0.21 -0.04 1.89 0.26 2b3iA2 ILE 5 HG12 -0.64 -0.07 -0.32 -0.04 1.49 0.42 2b3iA2 ILE 5 HG13 -0.94 -0.06 -0.17 -0.04 1.21 -0.01 2b3iA2 ILE 5 HG23 -0.15 -0.01 -0.24 -0.04 0.93 0.49 2b3iA2 ILE 5 HD13 -0.12 0.01 -0.18 -0.04 0.88 0.55 2b3iA2 LYS 6 H -0.06 1.05 0.41 -0.55 8.42 9.27 2b3iA2 LYS 6 HA -0.05 0.16 0.87 -0.75 4.32 4.54 2b3iA2 LYS 6 HB2 -0.04 0.11 0.15 -0.04 1.87 2.05 2b3iA2 LYS 6 HB3 -0.04 0.05 -0.01 -0.04 1.79 1.75 2b3iA2 LYS 6 HG2 -0.04 -0.02 -0.14 -0.04 1.46 1.22 2b3iA2 LYS 6 HG3 -0.05 -0.08 -0.16 -0.04 1.46 1.13 2b3iA2 LYS 6 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.57 2b3iA2 LYS 6 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.55 2b3iA2 LYS 6 HE2 -0.03 -0.03 -0.11 -0.04 2.99 2.79 2b3iA2 LYS 6 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2b3iA2 MET 7 H -0.12 0.52 0.42 -0.55 8.47 8.74 2b3iA2 MET 7 HA -0.20 0.20 0.97 -0.75 4.52 4.74 2b3iA2 MET 7 HB2 -0.55 -0.13 0.28 -0.04 2.15 1.71 2b3iA2 MET 7 HB3 -0.69 0.05 0.04 -0.04 2.03 1.38 2b3iA2 MET 7 HG2 -0.03 -0.02 -0.09 -0.04 2.63 2.45 2b3iA2 MET 7 HG3 0.11 0.02 -0.32 -0.04 2.56 2.32 2b3iA2 MET 7 HE3 -0.57 -0.01 -0.16 -0.04 2.10 1.31 2b3iA2 GLY 8 H -0.14 0.83 0.32 -0.55 8.43 8.89 2b3iA2 GLY 8 HA2 -0.12 -0.07 0.55 -0.51 4.01 3.87 2b3iA2 GLY 8 HA3 -0.14 0.09 0.84 -0.51 4.01 4.29 2b3iA2 THR 9 H -0.06 0.56 0.18 -0.55 8.28 8.41 2b3iA2 THR 9 HA -0.02 0.22 0.91 -0.75 4.39 4.74 2b3iA2 THR 9 HB 0.00 -0.09 0.08 -0.04 4.32 4.27 2b3iA2 THR 9 HG23 -0.01 0.06 -0.17 -0.04 1.22 1.05 2b3iA2 ASP 10 H 0.00 0.21 0.12 -0.55 8.40 8.19 2b3iA2 ASP 10 HA 0.02 0.12 0.32 -0.75 4.63 4.35 2b3iA2 ASP 10 HB2 0.01 0.02 0.12 -0.04 2.71 2.83 2b3iA2 ASP 10 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 2b3iA2 LYS 11 H 0.03 -0.02 -0.64 -0.55 8.42 7.23 2b3iA2 LYS 11 HA 0.07 0.20 0.62 -0.75 4.32 4.46 2b3iA2 LYS 11 HB2 0.03 -0.06 0.03 -0.04 1.87 1.83 2b3iA2 LYS 11 HB3 0.03 0.03 0.11 -0.04 1.79 1.92 2b3iA2 LYS 11 HG2 0.03 0.03 0.05 -0.04 1.46 1.52 2b3iA2 LYS 11 HG3 0.03 0.05 0.03 -0.04 1.46 1.53 2b3iA2 LYS 11 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.61 2b3iA2 LYS 11 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2b3iA2 LYS 11 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2b3iA2 LYS 11 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2b3iA2 TYR 12 H 0.18 0.28 -0.77 -0.55 8.29 7.42 2b3iA2 TYR 12 HA -0.01 0.01 0.20 -0.75 4.56 4.01 2b3iA2 TYR 12 HB2 -0.01 -0.04 -0.43 -0.04 3.06 2.55 2b3iA2 TYR 12 HB3 -0.01 0.04 0.15 -0.04 2.98 3.12 2b3iA2 TYR 12 HD2 -0.00 0.05 0.05 -0.04 7.15 7.20 2b3iA2 TYR 12 HE2 0.01 -0.00 0.03 -0.04 6.85 6.84 2b3iA2 ALA 13 H 0.02 -0.08 -0.83 -0.55 8.40 6.97 2b3iA2 ALA 13 HA 0.00 0.30 0.88 -0.75 4.34 4.77 2b3iA2 ALA 13 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 2b3iA2 PRO 14 HA -0.18 0.01 0.53 -0.51 4.44 4.28 2b3iA2 PRO 14 HB2 -0.79 -0.04 0.13 -0.04 2.28 1.54 2b3iA2 PRO 14 HB3 -0.72 0.21 0.12 -0.04 2.02 1.58 2b3iA2 PRO 14 HG2 -0.09 -0.03 0.11 -0.04 2.03 1.98 2b3iA2 PRO 14 HG3 -0.14 0.05 0.10 -0.04 2.03 2.00 2b3iA2 PRO 14 HD2 -0.04 0.12 0.19 -0.04 3.68 3.91 2b3iA2 PRO 14 HD3 -0.04 0.39 0.27 -0.04 3.65 4.22 2b3iA2 LEU 15 H -0.10 0.18 0.33 -0.55 8.37 8.23 2b3iA2 LEU 15 HA -0.08 0.19 0.80 -0.75 4.35 4.51 2b3iA2 LEU 15 HB2 -0.02 0.08 -0.30 -0.04 1.64 1.36 2b3iA2 LEU 15 HB3 -0.01 -0.08 -0.12 -0.04 1.64 1.39 2b3iA2 LEU 15 HG 0.04 -0.16 0.28 -0.04 1.64 1.76 2b3iA2 LEU 15 HD13 0.02 0.02 0.07 -0.04 0.93 0.99 2b3iA2 LEU 15 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 2b3iA2 TYR 16 H 0.12 0.18 0.06 -0.55 8.29 8.10 2b3iA2 TYR 16 HA 0.03 0.20 0.78 -0.75 4.56 4.83 2b3iA2 TYR 16 HB2 0.05 0.02 -0.24 -0.04 3.06 2.84 2b3iA2 TYR 16 HB3 0.16 0.11 -0.29 -0.04 2.98 2.92 2b3iA2 TYR 16 HD2 0.08 0.01 -0.53 -0.04 7.15 6.66 2b3iA2 TYR 16 HE2 0.16 -0.07 -0.22 -0.04 6.85 6.68 2b3iA2 GLU 17 H 0.12 0.95 0.32 -0.55 8.60 9.44 2b3iA2 GLU 17 HA 0.06 -0.06 0.78 -0.75 4.29 4.31 2b3iA2 GLU 17 HB2 0.01 0.01 -0.21 -0.04 2.09 1.86 2b3iA2 GLU 17 HB3 0.00 0.00 0.07 -0.04 1.99 2.02 2b3iA2 GLU 17 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 2b3iA2 GLU 17 HG3 0.02 -0.07 0.12 -0.04 2.34 2.37 2b3iA2 PRO 18 HA 0.02 0.00 0.49 -0.51 4.44 4.44 2b3iA2 PRO 18 HB2 0.01 0.12 0.15 -0.04 2.28 2.51 2b3iA2 PRO 18 HB3 0.00 -0.03 0.19 -0.04 2.02 2.14 2b3iA2 PRO 18 HG2 -0.01 0.16 0.19 -0.04 2.03 2.33 2b3iA2 PRO 18 HG3 -0.02 -0.02 0.20 -0.04 2.03 2.14 2b3iA2 PRO 18 HD2 -0.06 0.11 0.33 -0.04 3.68 4.02 2b3iA2 PRO 18 HD3 -0.04 0.12 0.44 -0.04 3.65 4.12 2b3iA2 LYS 19 H 0.03 0.07 0.24 -0.55 8.42 8.20 2b3iA2 LYS 19 HA 0.07 0.25 0.46 -0.75 4.32 4.35 2b3iA2 LYS 19 HB2 0.03 -0.02 0.24 -0.04 1.87 2.08 2b3iA2 LYS 19 HB3 0.02 -0.07 0.12 -0.04 1.79 1.82 2b3iA2 LYS 19 HG2 0.00 -0.05 0.05 -0.04 1.46 1.41 2b3iA2 LYS 19 HG3 0.03 0.17 0.25 -0.04 1.46 1.87 2b3iA2 LYS 19 HD2 0.02 0.01 0.09 -0.04 1.69 1.77 2b3iA2 LYS 19 HD3 0.01 -0.06 0.06 -0.04 1.68 1.65 2b3iA2 LYS 19 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 2b3iA2 LYS 19 HE3 0.01 0.04 0.07 -0.04 2.99 3.07 2b3iA2 ALA 20 H 0.02 0.04 -0.19 -0.55 8.40 7.73 2b3iA2 ALA 20 HA 0.04 0.16 0.99 -0.75 4.34 4.77 2b3iA2 ALA 20 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 2b3iA2 LEU 21 H 0.06 0.30 0.14 -0.55 8.37 8.32 2b3iA2 LEU 21 HA 0.00 0.10 0.80 -0.75 4.35 4.50 2b3iA2 LEU 21 HB2 -0.03 0.11 -0.02 -0.04 1.64 1.66 2b3iA2 LEU 21 HB3 0.02 0.18 0.09 -0.04 1.64 1.89 2b3iA2 LEU 21 HG -0.02 -0.10 -0.29 -0.04 1.64 1.19 2b3iA2 LEU 21 HD13 -0.04 0.02 0.09 -0.04 0.93 0.96 2b3iA2 LEU 21 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 2b3iA2 SER 22 H -0.00 0.28 0.22 -0.55 8.46 8.41 2b3iA2 SER 22 HA 0.02 0.03 1.13 -0.75 4.49 4.92 2b3iA2 SER 22 HB2 0.02 -0.02 -0.10 -0.04 3.95 3.81 2b3iA2 SER 22 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2b3iA2 ILE 23 H 0.01 0.49 0.26 -0.55 8.25 8.46 2b3iA2 ILE 23 HA -0.01 0.11 0.57 -0.75 4.18 4.10 2b3iA2 ILE 23 HB -0.02 -0.10 0.16 -0.04 1.89 1.88 2b3iA2 ILE 23 HG12 -0.04 0.02 -0.19 -0.04 1.49 1.24 2b3iA2 ILE 23 HG13 -0.03 -0.06 -0.16 -0.04 1.21 0.91 2b3iA2 ILE 23 HG23 -0.03 -0.00 -0.26 -0.04 0.93 0.60 2b3iA2 ILE 23 HD13 -0.07 0.01 -0.26 -0.04 0.88 0.53 2b3iA2 SER 24 H -0.01 0.21 0.14 -0.55 8.46 8.25 2b3iA2 SER 24 HA 0.00 -0.02 0.84 -0.75 4.49 4.56 2b3iA2 SER 24 HB2 0.00 0.09 0.01 -0.04 3.95 4.01 2b3iA2 SER 24 HB3 0.00 0.05 -0.05 -0.04 3.93 3.89 2b3iA2 ALA 25 H 0.00 0.12 0.01 -0.55 8.40 7.99 2b3iA2 ALA 25 HA -0.01 0.09 0.43 -0.75 4.34 4.10 2b3iA2 ALA 25 HB3 0.01 0.07 0.15 -0.04 1.41 1.59 2b3iA2 GLY 26 H -0.02 0.32 0.30 -0.55 8.43 8.49 2b3iA2 GLY 26 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 2b3iA2 GLY 26 HA3 -0.01 0.12 0.85 -0.51 4.01 4.47 2b3iA2 ASP 27 H -0.02 0.40 0.13 -0.55 8.40 8.36 2b3iA2 ASP 27 HA -0.01 0.24 0.61 -0.75 4.63 4.71 2b3iA2 ASP 27 HB2 -0.03 0.07 0.16 -0.04 2.71 2.87 2b3iA2 ASP 27 HB3 -0.02 0.02 0.15 -0.04 2.70 2.81 2b3iA2 THR 28 H -0.01 0.26 0.34 -0.55 8.28 8.31 2b3iA2 THR 28 HA -0.00 0.17 1.06 -0.75 4.39 4.87 2b3iA2 THR 28 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 2b3iA2 THR 28 HG23 0.04 -0.04 -0.35 -0.04 1.22 0.82 2b3iA2 VAL 29 H 0.06 0.65 0.25 -0.55 8.24 8.65 2b3iA2 VAL 29 HA -0.06 0.12 0.88 -0.75 4.13 4.30 2b3iA2 VAL 29 HB 0.11 -0.00 0.10 -0.04 2.12 2.29 2b3iA2 VAL 29 HG13 -0.33 -0.00 -0.18 -0.04 0.97 0.41 2b3iA2 VAL 29 HG23 -0.05 -0.01 -0.32 -0.04 0.95 0.53 2b3iA2 GLU 30 H -0.06 0.75 0.24 -0.55 8.60 8.99 2b3iA2 GLU 30 HA 0.20 0.08 0.69 -0.75 4.29 4.51 2b3iA2 GLU 30 HB2 0.02 0.04 0.10 -0.04 2.09 2.22 2b3iA2 GLU 30 HB3 -0.03 -0.07 0.11 -0.04 1.99 1.96 2b3iA2 GLU 30 HG2 0.05 -0.06 -0.12 -0.04 2.34 2.17 2b3iA2 GLU 30 HG3 0.11 0.06 -0.15 -0.04 2.34 2.32 2b3iA2 PHE 31 H 0.17 0.31 0.16 -0.55 8.34 8.43 2b3iA2 PHE 31 HA -0.09 0.21 0.95 -0.75 4.62 4.93 2b3iA2 PHE 31 HB2 -0.32 0.06 0.21 -0.04 3.15 3.06 2b3iA2 PHE 31 HB3 -0.31 -0.03 0.01 -0.04 3.06 2.69 2b3iA2 PHE 31 HD2 -0.15 -0.03 -0.20 -0.04 7.28 6.86 2b3iA2 PHE 31 HE2 -0.49 0.03 -0.10 -0.04 7.38 6.77 2b3iA2 PHE 31 HZ -0.50 -0.06 -0.16 -0.04 7.32 6.55 2b3iA2 VAL 32 H -0.02 0.69 0.25 -0.55 8.24 8.60 2b3iA2 VAL 32 HA 0.09 -0.05 1.09 -0.75 4.13 4.50 2b3iA2 VAL 32 HB 0.01 0.00 -0.12 -0.04 2.12 1.97 2b3iA2 VAL 32 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.76 2b3iA2 VAL 32 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 2b3iA2 MET 33 H 0.05 0.01 0.21 -0.55 8.47 8.20 2b3iA2 MET 33 HA -0.11 0.14 0.91 -0.75 4.52 4.71 2b3iA2 MET 33 HB2 0.08 -0.16 0.15 -0.04 2.15 2.18 2b3iA2 MET 33 HB3 0.03 0.08 -0.04 -0.04 2.03 2.06 2b3iA2 MET 33 HG2 -0.06 0.16 -0.06 -0.04 2.63 2.63 2b3iA2 MET 33 HG3 0.32 -0.06 -0.06 -0.04 2.56 2.71 2b3iA2 MET 33 HE3 0.14 -0.00 -0.12 -0.04 2.10 2.08 2b3iA2 ASN 34 H -0.19 0.49 0.20 -0.55 8.53 8.48 2b3iA2 ASN 34 HA -0.05 0.04 0.43 -0.75 4.76 4.42 2b3iA2 ASN 34 HB2 -0.13 0.12 -0.48 -0.04 2.88 2.35 2b3iA2 ASN 34 HB3 -0.08 -0.09 -0.35 -0.04 2.79 2.23 2b3iA2 ASN 34 HD21 -0.04 -0.08 -0.33 -0.04 7.03 6.54 2b3iA2 ASN 34 HD22 -0.03 -0.09 -0.09 -0.04 7.74 7.50 2b3iA2 LYS 35 H -0.10 0.49 0.19 -0.55 8.42 8.45 2b3iA2 LYS 35 HA -0.02 0.08 0.28 -0.75 4.32 3.91 2b3iA2 LYS 35 HB2 -0.16 -0.10 0.15 -0.04 1.87 1.72 2b3iA2 LYS 35 HB3 -0.08 0.23 -0.18 -0.04 1.79 1.73 2b3iA2 LYS 35 HG2 -0.13 -0.04 -0.33 -0.04 1.46 0.92 2b3iA2 LYS 35 HG3 -0.33 -0.02 -0.13 -0.04 1.46 0.94 2b3iA2 LYS 35 HD2 -0.06 0.05 -0.31 -0.04 1.69 1.33 2b3iA2 LYS 35 HD3 -0.06 -0.02 -0.58 -0.04 1.68 0.98 2b3iA2 LYS 35 HE2 0.03 -0.15 0.08 -0.04 2.99 2.91 2b3iA2 LYS 35 HE3 -0.21 -0.06 -0.02 -0.04 2.99 2.66 2b3iA2 VAL 36 H -0.16 0.12 0.09 -0.55 8.24 7.74 2b3iA2 VAL 36 HA -0.09 0.04 0.35 -0.75 4.13 3.67 2b3iA2 VAL 36 HB -0.25 -0.03 -0.07 -0.04 2.12 1.73 2b3iA2 VAL 36 HG13 -0.12 -0.03 -0.35 -0.04 0.97 0.43 2b3iA2 VAL 36 HG23 -0.12 0.03 0.08 -0.04 0.95 0.89 2b3iA2 GLY 37 H 0.05 -0.06 -0.17 -0.55 8.43 7.71 2b3iA2 GLY 37 HA2 -0.35 0.37 0.45 -0.51 4.01 3.97 2b3iA2 GLY 37 HA3 0.13 -0.05 0.20 -0.51 4.01 3.78 2b3iA2 PRO 38 HA 0.09 0.09 0.28 -0.51 4.44 4.40 2b3iA2 PRO 38 HB2 0.07 0.03 -0.08 -0.04 2.28 2.25 2b3iA2 PRO 38 HB3 0.04 0.06 -0.07 -0.04 2.02 2.00 2b3iA2 PRO 38 HG2 -0.03 0.01 -0.05 -0.04 2.03 1.91 2b3iA2 PRO 38 HG3 -0.01 0.01 -0.00 -0.04 2.03 1.99 2b3iA2 PRO 38 HD2 -0.11 0.07 0.14 -0.04 3.68 3.74 2b3iA2 PRO 38 HD3 -0.03 0.10 0.24 -0.04 3.65 3.92 2b3iA2 HIS 39 H 0.31 0.29 0.10 -0.55 8.41 8.56 2b3iA2 HIS 39 HA 0.08 0.17 0.68 -0.75 4.63 4.80 2b3iA2 HIS 39 HB2 0.30 -0.03 -0.04 -0.04 3.26 3.45 2b3iA2 HIS 39 HB3 -0.02 -0.09 0.15 -0.04 3.20 3.20 2b3iA2 HIS 39 HD2 0.12 -0.17 -0.34 -0.04 6.97 6.54 2b3iA2 HIS 39 HE1 -0.32 -0.12 -0.12 -0.04 7.75 7.14 2b3iA2 ASN 40 H -0.02 0.33 0.18 -0.55 8.53 8.47 2b3iA2 ASN 40 HA -0.46 0.06 0.30 -0.75 4.76 3.91 2b3iA2 ASN 40 HB2 -0.00 0.20 -0.03 -0.04 2.88 3.01 2b3iA2 ASN 40 HB3 0.11 0.08 0.07 -0.04 2.79 3.00 2b3iA2 ASN 40 HD21 0.05 0.03 -0.18 -0.04 7.03 6.89 2b3iA2 ASN 40 HD22 0.02 -0.03 -0.15 -0.04 7.74 7.54 2b3iA2 VAL 41 H -0.16 0.36 0.17 -0.55 8.24 8.05 2b3iA2 VAL 41 HA -0.27 0.16 0.93 -0.75 4.13 4.20 2b3iA2 VAL 41 HB -0.16 -0.01 0.23 -0.04 2.12 2.14 2b3iA2 VAL 41 HG13 -0.88 -0.02 -0.13 -0.04 0.97 -0.10 2b3iA2 VAL 41 HG23 -0.76 0.03 -0.12 -0.04 0.95 0.06 2b3iA2 ILE 42 H -0.26 0.34 0.03 -0.55 8.25 7.81 2b3iA2 ILE 42 HA -0.13 0.12 0.82 -0.75 4.18 4.23 2b3iA2 ILE 42 HB -0.60 0.09 0.07 -0.04 1.89 1.41 2b3iA2 ILE 42 HG12 -0.08 -0.09 -0.52 -0.04 1.49 0.77 2b3iA2 ILE 42 HG13 0.02 -0.07 -0.16 -0.04 1.21 0.96 2b3iA2 ILE 42 HG23 -0.03 0.03 -0.06 -0.04 0.93 0.83 2b3iA2 ILE 42 HD13 -0.01 0.07 -0.45 -0.04 0.88 0.45 2b3iA2 PHE 43 H -0.09 0.06 -0.12 -0.55 8.34 7.63 2b3iA2 PHE 43 HA 0.05 -0.07 0.45 -0.75 4.62 4.30 2b3iA2 PHE 43 HB2 -0.02 0.08 -0.00 -0.04 3.15 3.17 2b3iA2 PHE 43 HB3 0.05 -0.03 -0.01 -0.04 3.06 3.03 2b3iA2 PHE 43 HD2 0.06 0.04 -0.15 -0.04 7.28 7.20 2b3iA2 PHE 43 HE2 -0.06 0.05 -0.20 -0.04 7.38 7.13 2b3iA2 PHE 43 HZ -0.13 0.05 -0.13 -0.04 7.32 7.07 2b3iA2 ASP 44 H 0.29 0.82 0.41 -0.55 8.40 9.37 2b3iA2 ASP 44 HA 0.41 0.22 0.70 -0.75 4.63 5.21 2b3iA2 ASP 44 HB2 0.26 -0.06 -0.26 -0.04 2.71 2.60 2b3iA2 ASP 44 HB3 0.16 0.01 -0.02 -0.04 2.70 2.81 2b3iA2 LYS 45 H 0.17 0.25 0.20 -0.55 8.42 8.49 2b3iA2 LYS 45 HA 0.03 -0.06 0.29 -0.75 4.32 3.84 2b3iA2 LYS 45 HB2 0.06 0.04 -0.47 -0.04 1.87 1.46 2b3iA2 LYS 45 HB3 0.01 -0.01 -0.08 -0.04 1.79 1.67 2b3iA2 LYS 45 HG2 0.02 -0.14 0.14 -0.04 1.46 1.44 2b3iA2 LYS 45 HG3 0.06 0.26 0.24 -0.04 1.46 1.98 2b3iA2 LYS 45 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2b3iA2 LYS 45 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 2b3iA2 LYS 45 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 2b3iA2 LYS 45 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 2b3iA2 VAL 46 H -0.09 0.18 0.18 -0.55 8.24 7.96 2b3iA2 VAL 46 HA -0.24 0.28 0.93 -0.75 4.13 4.35 2b3iA2 VAL 46 HB -0.84 0.16 -0.00 -0.04 2.12 1.40 2b3iA2 VAL 46 HG13 -0.43 -0.03 -0.24 -0.04 0.97 0.23 2b3iA2 VAL 46 HG23 -0.20 -0.00 -0.14 -0.04 0.95 0.56 2b3iA2 PRO 47 HA -0.08 0.07 0.54 -0.51 4.44 4.46 2b3iA2 PRO 47 HB2 -0.06 0.14 0.06 -0.04 2.28 2.38 2b3iA2 PRO 47 HB3 -0.06 -0.00 0.13 -0.04 2.02 2.04 2b3iA2 PRO 47 HG2 -0.12 0.17 0.07 -0.04 2.03 2.11 2b3iA2 PRO 47 HG3 -0.09 -0.02 0.12 -0.04 2.03 2.00 2b3iA2 PRO 47 HD2 -0.51 0.06 0.07 -0.04 3.68 3.25 2b3iA2 PRO 47 HD3 -0.25 0.25 0.20 -0.04 3.65 3.81 2b3iA2 ALA 48 H -0.04 0.07 0.16 -0.55 8.40 8.04 2b3iA2 ALA 48 HA -0.04 0.03 0.37 -0.75 4.34 3.95 2b3iA2 ALA 48 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 2b3iA2 GLY 49 H -0.03 0.15 0.10 -0.55 8.43 8.11 2b3iA2 GLY 49 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.86 2b3iA2 GLY 49 HA3 -0.00 0.19 0.84 -0.51 4.01 4.54 2b3iA2 GLU 50 H -0.04 0.37 -0.07 -0.55 8.60 8.30 2b3iA2 GLU 50 HA 0.01 0.24 0.86 -0.75 4.29 4.64 2b3iA2 GLU 50 HB2 0.15 0.08 -0.02 -0.04 2.09 2.26 2b3iA2 GLU 50 HB3 0.05 -0.07 -0.06 -0.04 1.99 1.86 2b3iA2 GLU 50 HG2 0.04 0.09 0.05 -0.04 2.34 2.48 2b3iA2 GLU 50 HG3 0.16 -0.04 -0.01 -0.04 2.34 2.41 2b3iA2 SER 51 H -0.05 0.17 -0.05 -0.55 8.46 7.98 2b3iA2 SER 51 HA -0.06 0.25 0.86 -0.75 4.49 4.79 2b3iA2 SER 51 HB2 -0.04 0.01 -0.08 -0.04 3.95 3.80 2b3iA2 SER 51 HB3 -0.05 -0.05 0.05 -0.04 3.93 3.83 2b3iA2 ALA 52 H -0.11 0.22 -0.12 -0.55 8.40 7.85 2b3iA2 ALA 52 HA -0.36 0.02 0.33 -0.75 4.34 3.58 2b3iA2 ALA 52 HB3 -0.06 0.03 -0.05 -0.04 1.41 1.28 2b3iA2 PRO 53 HA 0.04 0.16 0.39 -0.51 4.44 4.52 2b3iA2 PRO 53 HB2 0.01 0.05 0.17 -0.04 2.28 2.48 2b3iA2 PRO 53 HB3 0.03 0.09 0.05 -0.04 2.02 2.15 2b3iA2 PRO 53 HG2 -0.01 0.05 -0.01 -0.04 2.03 2.03 2b3iA2 PRO 53 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 2b3iA2 PRO 53 HD2 -0.04 -0.02 -0.16 -0.04 3.68 3.41 2b3iA2 PRO 53 HD3 -0.03 0.00 0.10 -0.04 3.65 3.68 2b3iA2 ALA 54 H -0.02 0.37 -0.41 -0.55 8.40 7.80 2b3iA2 ALA 54 HA -0.01 0.12 0.50 -0.75 4.34 4.20 2b3iA2 ALA 54 HB3 -0.03 -0.03 -0.18 -0.04 1.41 1.13 2b3iA2 LEU 55 H -0.09 0.36 0.18 -0.55 8.37 8.28 2b3iA2 LEU 55 HA -0.04 0.11 0.46 -0.75 4.35 4.13 2b3iA2 LEU 55 HB2 -0.38 0.01 0.13 -0.04 1.64 1.35 2b3iA2 LEU 55 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.60 2b3iA2 LEU 55 HG -0.11 0.01 -0.01 -0.04 1.64 1.49 2b3iA2 LEU 55 HD13 -0.19 -0.02 -0.08 -0.04 0.93 0.61 2b3iA2 LEU 55 HD23 -0.06 0.01 0.01 -0.04 0.89 0.80 2b3iA2 SER 56 H 0.14 0.16 -0.09 -0.55 8.46 8.12 2b3iA2 SER 56 HA 0.17 -0.05 0.30 -0.75 4.49 4.15 2b3iA2 SER 56 HB2 0.04 0.05 0.06 -0.04 3.95 4.06 2b3iA2 SER 56 HB3 0.14 -0.22 0.07 -0.04 3.93 3.89 2b3iA2 ASN 57 H 0.02 0.11 0.45 -0.55 8.53 8.56 2b3iA2 ASN 57 HA 0.01 0.11 0.62 -0.75 4.76 4.75 2b3iA2 ASN 57 HB2 -0.03 0.10 0.27 -0.04 2.88 3.17 2b3iA2 ASN 57 HB3 0.13 -0.16 0.15 -0.04 2.79 2.86 2b3iA2 ASN 57 HD21 -0.37 -0.02 0.04 -0.04 7.03 6.65 2b3iA2 ASN 57 HD22 -0.14 0.00 0.02 -0.04 7.74 7.58 2b3iA2 THR 58 H 0.03 0.24 0.12 -0.55 8.28 8.13 2b3iA2 THR 58 HA 0.04 0.12 0.56 -0.75 4.39 4.36 2b3iA2 THR 58 HB 0.04 0.08 0.02 -0.04 4.32 4.42 2b3iA2 THR 58 HG23 0.03 -0.00 0.04 -0.04 1.22 1.25 2b3iA2 LYS 59 H 0.11 0.19 -0.83 -0.55 8.42 7.33 2b3iA2 LYS 59 HA 0.08 0.19 0.78 -0.75 4.32 4.61 2b3iA2 LYS 59 HB2 0.07 -0.00 -0.03 -0.04 1.87 1.87 2b3iA2 LYS 59 HB3 0.16 -0.01 0.09 -0.04 1.79 1.99 2b3iA2 LYS 59 HG2 0.11 0.00 -0.16 -0.04 1.46 1.37 2b3iA2 LYS 59 HG3 0.06 0.02 -0.05 -0.04 1.46 1.45 2b3iA2 LYS 59 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.70 2b3iA2 LYS 59 HD3 0.11 0.01 0.00 -0.04 1.68 1.75 2b3iA2 LYS 59 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2b3iA2 LYS 59 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2b3iA2 LEU 60 H 0.09 0.27 -0.19 -0.55 8.37 8.00 2b3iA2 LEU 60 HA 0.22 0.29 0.47 -0.75 4.35 4.58 2b3iA2 LEU 60 HB2 0.06 -0.03 -0.03 -0.04 1.64 1.60 2b3iA2 LEU 60 HB3 0.06 0.00 -0.01 -0.04 1.64 1.66 2b3iA2 LEU 60 HG 0.05 -0.05 0.12 -0.04 1.64 1.72 2b3iA2 LEU 60 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2b3iA2 LEU 60 HD23 0.03 0.04 -0.00 -0.04 0.89 0.92 2b3iA2 ALA 61 H 0.44 0.17 0.27 -0.55 8.40 8.73 2b3iA2 ALA 61 HA -0.05 0.04 0.61 -0.75 4.34 4.18 2b3iA2 ALA 61 HB3 -0.78 0.02 0.08 -0.04 1.41 0.70 2b3iA2 ILE 62 H -0.03 0.19 0.19 -0.55 8.25 8.05 2b3iA2 ILE 62 HA 0.01 0.04 0.45 -0.75 4.18 3.92 2b3iA2 ILE 62 HB -0.02 -0.04 0.12 -0.04 1.89 1.91 2b3iA2 ILE 62 HG12 0.00 0.14 0.11 -0.04 1.49 1.70 2b3iA2 ILE 62 HG13 0.00 -0.01 0.04 -0.04 1.21 1.20 2b3iA2 ILE 62 HG23 -0.00 -0.00 -0.03 -0.04 0.93 0.85 2b3iA2 ILE 62 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 2b3iA2 ALA 63 H -0.06 0.03 -0.01 -0.55 8.40 7.81 2b3iA2 ALA 63 HA -0.04 0.14 0.51 -0.75 4.34 4.19 2b3iA2 ALA 63 HB3 -0.05 0.01 0.05 -0.04 1.41 1.37 2b3iA2 PRO 64 HA -0.12 -0.01 0.47 -0.51 4.44 4.27 2b3iA2 PRO 64 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 2b3iA2 PRO 64 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 2b3iA2 PRO 64 HG2 -0.02 0.00 0.10 -0.04 2.03 2.07 2b3iA2 PRO 64 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2b3iA2 PRO 64 HD2 -0.03 0.03 0.23 -0.04 3.68 3.87 2b3iA2 PRO 64 HD3 -0.02 0.39 0.40 -0.04 3.65 4.38 2b3iA2 GLY 65 H -0.10 -0.05 0.09 -0.55 8.43 7.82 2b3iA2 GLY 65 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 2b3iA2 GLY 65 HA3 -0.05 0.14 0.44 -0.51 4.01 4.03 2b3iA2 SER 66 H -0.02 -0.01 0.18 -0.55 8.46 8.06 2b3iA2 SER 66 HA 0.04 -0.13 0.54 -0.75 4.49 4.18 2b3iA2 SER 66 HB2 0.01 0.14 -0.27 -0.04 3.95 3.78 2b3iA2 SER 66 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 2b3iA2 PHE 67 H 0.16 -0.06 0.20 -0.55 8.34 8.09 2b3iA2 PHE 67 HA -0.08 0.03 0.32 -0.75 4.62 4.13 2b3iA2 PHE 67 HB2 -0.29 0.18 0.18 -0.04 3.15 3.18 2b3iA2 PHE 67 HB3 -1.14 0.01 0.15 -0.04 3.06 2.03 2b3iA2 PHE 67 HD2 -0.16 -0.02 -0.05 -0.04 7.28 7.00 2b3iA2 PHE 67 HE2 0.05 0.09 -0.02 -0.04 7.38 7.46 2b3iA2 PHE 67 HZ 0.05 0.12 -0.24 -0.04 7.32 7.21 2b3iA2 TYR 68 H -0.17 0.28 0.22 -0.55 8.29 8.06 2b3iA2 TYR 68 HA 0.09 0.14 0.45 -0.75 4.56 4.49 2b3iA2 TYR 68 HB2 0.05 0.02 0.14 -0.04 3.06 3.23 2b3iA2 TYR 68 HB3 0.08 0.21 0.05 -0.04 2.98 3.27 2b3iA2 TYR 68 HD2 0.07 0.08 -0.37 -0.04 7.15 6.89 2b3iA2 TYR 68 HE2 -0.10 0.00 -0.04 -0.04 6.85 6.67 2b3iA2 SER 69 H 0.23 0.22 0.20 -0.55 8.46 8.57 2b3iA2 SER 69 HA 0.29 0.25 1.05 -0.75 4.49 5.32 2b3iA2 SER 69 HB2 0.09 0.03 -0.10 -0.04 3.95 3.93 2b3iA2 SER 69 HB3 0.11 -0.02 -0.06 -0.04 3.93 3.92 2b3iA2 VAL 70 H 0.17 0.31 0.08 -0.55 8.24 8.25 2b3iA2 VAL 70 HA 0.04 0.13 0.72 -0.75 4.13 4.27 2b3iA2 VAL 70 HB 0.02 0.02 -0.04 -0.04 2.12 2.08 2b3iA2 VAL 70 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 2b3iA2 VAL 70 HG23 0.15 -0.01 -0.03 -0.04 0.95 1.02 2b3iA2 THR 71 H 0.01 0.19 0.12 -0.55 8.28 8.05 2b3iA2 THR 71 HA -0.00 0.13 1.03 -0.75 4.39 4.79 2b3iA2 THR 71 HB -0.00 -0.07 0.14 -0.04 4.32 4.35 2b3iA2 THR 71 HG23 -0.01 0.08 -0.15 -0.04 1.22 1.09 2b3iA2 LEU 72 H -0.05 0.31 0.21 -0.55 8.37 8.29 2b3iA2 LEU 72 HA -0.09 0.10 0.66 -0.75 4.35 4.27 2b3iA2 LEU 72 HB2 -0.17 0.04 -0.07 -0.04 1.64 1.40 2b3iA2 LEU 72 HB3 -0.30 -0.03 -0.03 -0.04 1.64 1.24 2b3iA2 LEU 72 HG -0.42 0.01 -0.16 -0.04 1.64 1.04 2b3iA2 LEU 72 HD13 -0.32 -0.01 -0.13 -0.04 0.93 0.43 2b3iA2 LEU 72 HD23 -0.04 0.00 -0.27 -0.04 0.89 0.54 2b3iA2 GLY 73 H -0.04 0.07 0.04 -0.55 8.43 7.96 2b3iA2 GLY 73 HA2 -0.01 -0.01 0.68 -0.51 4.01 4.17 2b3iA2 GLY 73 HA3 -0.00 0.06 0.26 -0.51 4.01 3.82 2b3iA2 THR 74 H 0.05 0.04 0.08 -0.55 8.28 7.91 2b3iA2 THR 74 HA 0.05 0.10 0.40 -0.75 4.39 4.19 2b3iA2 THR 74 HB 0.19 -0.14 0.00 -0.04 4.32 4.33 2b3iA2 THR 74 HG23 0.05 0.04 -0.11 -0.04 1.22 1.16 2b3iA2 PRO 75 HA 0.09 0.30 0.72 -0.51 4.44 5.05 2b3iA2 PRO 75 HB2 0.04 -0.04 0.06 -0.04 2.28 2.30 2b3iA2 PRO 75 HB3 0.04 0.05 0.24 -0.04 2.02 2.30 2b3iA2 PRO 75 HG2 0.03 0.00 0.13 -0.04 2.03 2.15 2b3iA2 PRO 75 HG3 0.03 0.02 0.14 -0.04 2.03 2.17 2b3iA2 PRO 75 HD2 0.04 0.08 0.26 -0.04 3.68 4.01 2b3iA2 PRO 75 HD3 0.04 0.11 0.23 -0.04 3.65 3.98 2b3iA2 GLY 76 H 0.11 0.13 0.22 -0.55 8.43 8.34 2b3iA2 GLY 76 HA2 0.06 -0.00 0.31 -0.51 4.01 3.86 2b3iA2 GLY 76 HA3 0.04 0.23 0.75 -0.51 4.01 4.52 2b3iA2 THR 77 H 0.04 0.18 0.17 -0.55 8.28 8.12 2b3iA2 THR 77 HA 0.21 0.26 1.09 -0.75 4.39 5.18 2b3iA2 THR 77 HB 0.05 -0.01 0.16 -0.04 4.32 4.47 2b3iA2 THR 77 HG23 0.08 0.01 -0.16 -0.04 1.22 1.11 2b3iA2 TYR 78 H 0.47 1.13 0.44 -0.55 8.29 9.78 2b3iA2 TYR 78 HA 0.11 0.15 0.84 -0.75 4.56 4.90 2b3iA2 TYR 78 HB2 0.18 0.04 0.16 -0.04 3.06 3.40 2b3iA2 TYR 78 HB3 0.27 -0.03 -0.07 -0.04 2.98 3.12 2b3iA2 TYR 78 HD2 -0.06 0.03 -0.17 -0.04 7.15 6.91 2b3iA2 TYR 78 HE2 -0.08 0.06 -0.21 -0.04 6.85 6.58 2b3iA2 SER 79 H 0.22 0.31 0.31 -0.55 8.46 8.76 2b3iA2 SER 79 HA 0.13 0.31 1.19 -0.75 4.49 5.37 2b3iA2 SER 79 HB2 0.05 0.06 0.10 -0.04 3.95 4.13 2b3iA2 SER 79 HB3 0.04 0.04 0.06 -0.04 3.93 4.03 2b3iA2 PHE 80 H -0.45 0.54 0.29 -0.55 8.34 8.16 2b3iA2 PHE 80 HA -0.02 -0.02 0.73 -0.75 4.62 4.56 2b3iA2 PHE 80 HB2 -0.43 -0.04 -0.04 -0.04 3.15 2.59 2b3iA2 PHE 80 HB3 -0.38 -0.02 -0.19 -0.04 3.06 2.43 2b3iA2 PHE 80 HD2 -0.48 -0.03 -0.39 -0.04 7.28 6.34 2b3iA2 PHE 80 HE2 -0.98 -0.01 -0.40 -0.04 7.38 5.94 2b3iA2 PHE 80 HZ -0.27 0.16 -0.18 -0.04 7.32 6.99 2b3iA2 TYR 81 H -0.11 0.26 -0.01 -0.55 8.29 7.88 2b3iA2 TYR 81 HA 0.31 0.16 0.61 -0.75 4.56 4.88 2b3iA2 TYR 81 HB2 0.09 0.04 0.03 -0.04 3.06 3.19 2b3iA2 TYR 81 HB3 0.04 0.11 -0.23 -0.04 2.98 2.87 2b3iA2 TYR 81 HD2 0.08 -0.06 -0.70 -0.04 7.15 6.43 2b3iA2 TYR 81 HE2 0.06 -0.05 -0.11 -0.04 6.85 6.70 2b3iA2 CYS 82 H 0.38 0.45 0.14 -0.55 8.50 8.92 2b3iA2 CYS 82 HA 0.19 0.12 0.75 -0.75 4.58 4.88 2b3iA2 CYS 82 HB2 0.03 0.15 0.09 -0.04 2.97 3.20 2b3iA2 CYS 82 HB3 0.15 -0.13 -0.10 -0.04 2.97 2.86 2b3iA2 THR 83 H 0.12 0.13 -0.00 -0.55 8.28 7.98 2b3iA2 THR 83 HA 0.28 0.09 0.25 -0.75 4.39 4.25 2b3iA2 THR 83 HB 0.06 -0.04 0.01 -0.04 4.32 4.31 2b3iA2 THR 83 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.02 2b3iA2 PRO 84 HA -0.09 0.12 0.52 -0.51 4.44 4.48 2b3iA2 PRO 84 HB2 -0.57 0.11 -0.07 -0.04 2.28 1.71 2b3iA2 PRO 84 HB3 -0.20 0.03 -0.01 -0.04 2.02 1.80 2b3iA2 PRO 84 HG2 -0.41 0.13 -0.03 -0.04 2.03 1.68 2b3iA2 PRO 84 HG3 -0.16 0.06 -0.14 -0.04 2.03 1.74 2b3iA2 PRO 84 HD2 -0.01 -0.04 -0.17 -0.04 3.68 3.42 2b3iA2 PRO 84 HD3 -0.01 0.08 -0.01 -0.04 3.65 3.67 2b3iA2 HIS 85 H -0.24 0.14 -0.16 -0.55 8.41 7.60 2b3iA2 HIS 85 HA -0.02 0.03 0.51 -0.75 4.63 4.41 2b3iA2 HIS 85 HB2 -0.04 -0.04 0.11 -0.04 3.26 3.26 2b3iA2 HIS 85 HB3 -0.02 0.11 0.07 -0.04 3.20 3.32 2b3iA2 HIS 85 HD2 -0.05 -0.06 -0.02 -0.04 6.97 6.79 2b3iA2 HIS 85 HE1 -0.93 0.24 0.24 -0.04 7.75 7.26 2b3iA2 ARG 86 H 0.02 0.65 -0.36 -0.55 8.46 8.21 2b3iA2 ARG 86 HA 0.07 0.12 0.69 -0.75 4.34 4.47 2b3iA2 ARG 86 HB2 -0.07 -0.08 0.01 -0.04 1.90 1.72 2b3iA2 ARG 86 HB3 0.02 0.28 -0.00 -0.04 1.80 2.06 2b3iA2 ARG 86 HG2 -0.01 0.13 0.16 -0.04 1.67 1.91 2b3iA2 ARG 86 HG3 -0.02 -0.07 -0.11 -0.04 1.67 1.43 2b3iA2 ARG 86 HD2 -0.06 -0.06 -0.01 -0.04 3.22 3.05 2b3iA2 ARG 86 HD3 -0.02 0.18 0.09 -0.04 3.22 3.44 2b3iA2 GLY 87 H 0.02 0.16 0.15 -0.55 8.43 8.21 2b3iA2 GLY 87 HA2 0.00 0.17 0.65 -0.51 4.01 4.33 2b3iA2 GLY 87 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 2b3iA2 ALA 88 H 0.06 0.01 -0.12 -0.55 8.40 7.80 2b3iA2 ALA 88 HA 0.03 0.07 0.39 -0.75 4.34 4.08 2b3iA2 ALA 88 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 2b3iA2 GLY 89 H 0.04 -0.03 -1.03 -0.55 8.43 6.86 2b3iA2 GLY 89 HA2 0.03 0.01 0.22 -0.51 4.01 3.76 2b3iA2 GLY 89 HA3 0.02 0.09 0.50 -0.51 4.01 4.11 2b3iA2 MET 90 H 0.08 0.19 0.03 -0.55 8.47 8.22 2b3iA2 MET 90 HA 0.05 0.07 0.93 -0.75 4.52 4.82 2b3iA2 MET 90 HB2 -0.01 0.42 -0.11 -0.04 2.15 2.40 2b3iA2 MET 90 HB3 0.06 0.16 0.24 -0.04 2.03 2.44 2b3iA2 MET 90 HG2 -0.66 -0.10 -0.11 -0.04 2.63 1.72 2b3iA2 MET 90 HG3 -0.30 -0.19 -0.20 -0.04 2.56 1.83 2b3iA2 MET 90 HE3 -0.48 -0.05 -0.20 -0.04 2.10 1.33 2b3iA2 VAL 91 H 0.11 0.27 0.12 -0.55 8.24 8.20 2b3iA2 VAL 91 HA 0.20 0.11 0.96 -0.75 4.13 4.64 2b3iA2 VAL 91 HB -0.08 0.14 0.17 -0.04 2.12 2.31 2b3iA2 VAL 91 HG13 0.15 -0.00 0.05 -0.04 0.97 1.12 2b3iA2 VAL 91 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 2b3iA2 GLY 92 H -1.25 0.16 0.11 -0.55 8.43 6.90 2b3iA2 GLY 92 HA2 -0.24 0.36 0.95 -0.51 4.01 4.58 2b3iA2 GLY 92 HA3 -0.49 0.02 0.32 -0.51 4.01 3.34 2b3iA2 THR 93 H 0.03 0.43 0.35 -0.55 8.28 8.54 2b3iA2 THR 93 HA 0.15 0.26 0.91 -0.75 4.39 4.96 2b3iA2 THR 93 HB 0.05 -0.11 0.03 -0.04 4.32 4.25 2b3iA2 THR 93 HG23 0.07 -0.03 -0.01 -0.04 1.22 1.21 2b3iA2 ILE 94 H 0.28 0.64 0.34 -0.55 8.25 8.96 2b3iA2 ILE 94 HA 0.11 0.28 0.87 -0.75 4.18 4.67 2b3iA2 ILE 94 HB 0.20 -0.08 -0.04 -0.04 1.89 1.94 2b3iA2 ILE 94 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.37 2b3iA2 ILE 94 HG13 0.25 0.03 -0.82 -0.04 1.21 0.63 2b3iA2 ILE 94 HG23 -0.05 -0.01 -0.30 -0.04 0.93 0.53 2b3iA2 ILE 94 HD13 -0.15 -0.01 -0.21 -0.04 0.88 0.47 2b3iA2 THR 95 H 0.06 0.52 0.36 -0.55 8.28 8.67 2b3iA2 THR 95 HA 0.13 0.32 1.13 -0.75 4.39 5.22 2b3iA2 THR 95 HB 0.04 -0.09 0.25 -0.04 4.32 4.48 2b3iA2 THR 95 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 2b3iA2 VAL 96 H 0.10 0.43 0.17 -0.55 8.24 8.40 2b3iA2 VAL 96 HA 0.00 0.17 0.49 -0.75 4.13 4.04 2b3iA2 VAL 96 HB 0.08 0.15 0.07 -0.04 2.12 2.37 2b3iA2 VAL 96 HG13 0.01 -0.10 -0.44 -0.04 0.97 0.40 2b3iA2 VAL 96 HG23 -0.16 0.00 -0.43 -0.04 0.95 0.32 2b3iA2 GLU 97 H 0.02 0.73 0.12 -0.55 8.60 8.92 2b3iA2 GLU 97 HA 0.03 0.11 0.42 -0.75 4.29 4.09 2b3iA2 GLU 97 HB2 0.02 0.09 0.09 -0.04 2.09 2.25 2b3iA2 GLU 97 HB3 0.01 0.01 0.08 -0.04 1.99 2.06 2b3iA2 GLU 97 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.27 2b3iA2 GLU 97 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30