============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 14 1.000 -15.486 12.897 -30.077 -99.200 -91.000 PHE 19 1.000 -6.592 12.350 -32.909 -99.200 -91.000 PHE 29 1.000 -12.679 7.324 -32.826 -99.200 -91.000 PHE 35 1.000 -19.723 4.302 -20.220 -99.200 -91.000 HIS 37 0.900 -19.121 8.872 -25.249 -99.200 -91.000 PHE 41 1.000 -15.016 9.999 -39.406 -99.200 -91.000 TYR 60 0.840 -28.103 5.795 -31.472 -99.200 -91.000 TYR 68 0.840 -15.440 1.270 -35.162 -99.200 -91.000 TYR 78 0.840 -9.548 11.810 -43.225 -99.200 -91.000 PHE 80 1.000 -12.688 12.481 -35.569 -99.200 -91.000 TYR 81 0.840 -21.012 15.066 -35.750 -99.200 -91.000 HIS 85 0.900 -22.752 11.925 -24.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plaA12 ALA 1 HA -0.18 -0.06 0.18 -0.75 4.34 3.54 1plaA12 ALA 1 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1plaA12 GLU 2 H -0.14 0.12 0.10 -0.55 8.60 8.14 1plaA12 GLU 2 HA -0.13 0.19 1.01 -0.75 4.29 4.61 1plaA12 GLU 2 HB2 -0.06 -0.04 0.16 -0.04 2.09 2.10 1plaA12 GLU 2 HB3 -0.05 0.02 -0.01 -0.04 1.99 1.91 1plaA12 GLU 2 HG2 -0.04 -0.02 -0.04 -0.04 2.34 2.19 1plaA12 GLU 2 HG3 -0.07 0.05 -0.26 -0.04 2.34 2.02 1plaA12 VAL 3 H -0.12 0.50 0.24 -0.55 8.24 8.30 1plaA12 VAL 3 HA -0.03 0.34 0.90 -0.75 4.13 4.59 1plaA12 VAL 3 HB 0.28 -0.13 0.04 -0.04 2.12 2.27 1plaA12 VAL 3 HG13 0.41 -0.01 -0.40 -0.04 0.97 0.94 1plaA12 VAL 3 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.60 1plaA12 LYS 4 H 0.03 0.83 0.39 -0.55 8.42 9.11 1plaA12 LYS 4 HA 0.04 0.25 0.83 -0.75 4.32 4.68 1plaA12 LYS 4 HB2 0.01 0.04 0.25 -0.04 1.87 2.14 1plaA12 LYS 4 HB3 0.01 0.10 0.04 -0.04 1.79 1.91 1plaA12 LYS 4 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 1plaA12 LYS 4 HG3 0.03 -0.00 -0.07 -0.04 1.46 1.39 1plaA12 LYS 4 HD2 0.01 -0.03 -0.26 -0.04 1.69 1.37 1plaA12 LYS 4 HD3 -0.00 0.11 -0.11 -0.04 1.68 1.63 1plaA12 LYS 4 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1plaA12 LYS 4 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1plaA12 LEU 5 H 0.00 0.73 0.33 -0.55 8.37 8.89 1plaA12 LEU 5 HA -0.33 0.06 0.68 -0.75 4.35 4.01 1plaA12 LEU 5 HB2 -0.27 -0.06 0.12 -0.04 1.64 1.39 1plaA12 LEU 5 HB3 -1.53 -0.05 -0.05 -0.04 1.64 -0.02 1plaA12 LEU 5 HG -0.33 0.02 -0.17 -0.04 1.64 1.13 1plaA12 LEU 5 HD13 0.15 0.08 -0.21 -0.04 0.93 0.92 1plaA12 LEU 5 HD23 -0.37 -0.02 -0.16 -0.04 0.89 0.30 1plaA12 GLY 6 H -0.13 0.45 0.29 -0.55 8.43 8.49 1plaA12 GLY 6 HA2 -0.05 -0.14 0.58 -0.51 4.01 3.89 1plaA12 GLY 6 HA3 0.01 0.40 1.01 -0.51 4.01 4.92 1plaA12 SER 7 H -0.05 0.63 0.18 -0.55 8.46 8.68 1plaA12 SER 7 HA -0.01 0.16 0.43 -0.75 4.49 4.31 1plaA12 SER 7 HB2 -0.01 -0.10 0.01 -0.04 3.95 3.81 1plaA12 SER 7 HB3 -0.02 -0.01 -0.07 -0.04 3.93 3.79 1plaA12 ASP 8 H -0.01 0.13 0.06 -0.55 8.40 8.03 1plaA12 ASP 8 HA -0.00 0.23 0.58 -0.75 4.63 4.68 1plaA12 ASP 8 HB2 -0.00 -0.02 0.04 -0.04 2.71 2.69 1plaA12 ASP 8 HB3 0.00 0.02 0.09 -0.04 2.70 2.77 1plaA12 ASP 9 H -0.02 -0.03 -0.41 -0.55 8.40 7.39 1plaA12 ASP 9 HA -0.02 0.09 0.36 -0.75 4.63 4.30 1plaA12 ASP 9 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.76 1plaA12 ASP 9 HB3 -0.01 0.21 -0.01 -0.04 2.70 2.86 1plaA12 GLY 10 H -0.04 0.15 -0.04 -0.55 8.43 7.95 1plaA12 GLY 10 HA2 -0.05 0.01 0.32 -0.51 4.01 3.79 1plaA12 GLY 10 HA3 -0.03 0.17 0.61 -0.51 4.01 4.25 1plaA12 GLY 11 H -0.06 0.19 0.10 -0.55 8.43 8.11 1plaA12 GLY 11 HA2 -0.04 0.12 0.41 -0.51 4.01 3.99 1plaA12 GLY 11 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 1plaA12 LEU 12 H -0.05 0.27 0.04 -0.55 8.37 8.09 1plaA12 LEU 12 HA -0.10 0.14 0.98 -0.75 4.35 4.61 1plaA12 LEU 12 HB2 -0.09 0.02 0.18 -0.04 1.64 1.71 1plaA12 LEU 12 HB3 -0.20 0.00 0.07 -0.04 1.64 1.47 1plaA12 LEU 12 HG -0.18 -0.06 -0.40 -0.04 1.64 0.97 1plaA12 LEU 12 HD13 -0.14 0.01 -0.02 -0.04 0.93 0.73 1plaA12 LEU 12 HD23 -0.73 0.02 0.03 -0.04 0.89 0.17 1plaA12 VAL 13 H -0.06 0.17 0.02 -0.55 8.24 7.82 1plaA12 VAL 13 HA 0.02 0.16 0.70 -0.75 4.13 4.26 1plaA12 VAL 13 HB 0.06 0.10 -0.13 -0.04 2.12 2.11 1plaA12 VAL 13 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 1plaA12 VAL 13 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.64 1plaA12 PHE 14 H 0.24 0.15 0.13 -0.55 8.34 8.30 1plaA12 PHE 14 HA 0.07 0.03 0.57 -0.75 4.62 4.54 1plaA12 PHE 14 HB2 0.07 0.13 0.33 -0.04 3.15 3.64 1plaA12 PHE 14 HB3 0.17 0.22 0.13 -0.04 3.06 3.54 1plaA12 PHE 14 HD2 0.18 -0.02 -0.22 -0.04 7.28 7.17 1plaA12 PHE 14 HE2 0.06 -0.03 -0.25 -0.04 7.38 7.12 1plaA12 PHE 14 HZ -0.02 0.07 -0.31 -0.04 7.32 7.02 1plaA12 SER 15 H 0.10 0.39 0.15 -0.55 8.46 8.55 1plaA12 SER 15 HA 0.10 -0.00 0.72 -0.75 4.49 4.55 1plaA12 SER 15 HB2 0.03 -0.02 0.25 -0.04 3.95 4.16 1plaA12 SER 15 HB3 0.03 -0.08 0.01 -0.04 3.93 3.85 1plaA12 PRO 16 HA 0.08 0.03 0.36 -0.51 4.44 4.40 1plaA12 PRO 16 HB2 0.24 0.03 -0.19 -0.04 2.28 2.32 1plaA12 PRO 16 HB3 0.07 0.01 0.10 -0.04 2.02 2.16 1plaA12 PRO 16 HG2 -0.55 0.02 -0.12 -0.04 2.03 1.34 1plaA12 PRO 16 HG3 -0.15 0.02 0.03 -0.04 2.03 1.89 1plaA12 PRO 16 HD2 -0.21 0.05 0.12 -0.04 3.68 3.60 1plaA12 PRO 16 HD3 -0.11 0.17 0.27 -0.04 3.65 3.94 1plaA12 SER 17 H 0.15 0.01 0.19 -0.55 8.46 8.26 1plaA12 SER 17 HA 0.23 0.24 0.86 -0.75 4.49 5.07 1plaA12 SER 17 HB2 0.05 -0.00 0.09 -0.04 3.95 4.05 1plaA12 SER 17 HB3 0.11 0.03 0.20 -0.04 3.93 4.22 1plaA12 SER 18 H 0.17 0.07 0.16 -0.55 8.46 8.31 1plaA12 SER 18 HA -0.02 0.36 0.89 -0.75 4.49 4.97 1plaA12 SER 18 HB2 0.02 -0.03 -0.06 -0.04 3.95 3.84 1plaA12 SER 18 HB3 -0.07 0.00 -0.00 -0.04 3.93 3.81 1plaA12 PHE 19 H -0.40 0.47 0.23 -0.55 8.34 8.08 1plaA12 PHE 19 HA 0.04 0.06 0.63 -0.75 4.62 4.59 1plaA12 PHE 19 HB2 0.04 0.07 0.00 -0.04 3.15 3.23 1plaA12 PHE 19 HB3 0.05 0.07 -0.18 -0.04 3.06 2.97 1plaA12 PHE 19 HD2 0.07 -0.02 -0.51 -0.04 7.28 6.79 1plaA12 PHE 19 HE2 0.13 0.04 -0.23 -0.04 7.38 7.28 1plaA12 PHE 19 HZ 0.01 -0.01 -0.20 -0.04 7.32 7.08 1plaA12 THR 20 H 0.15 0.14 0.18 -0.55 8.28 8.19 1plaA12 THR 20 HA 0.02 0.04 0.87 -0.75 4.39 4.57 1plaA12 THR 20 HB 0.05 0.21 0.17 -0.04 4.32 4.70 1plaA12 THR 20 HG23 0.06 -0.02 0.06 -0.04 1.22 1.28 1plaA12 VAL 21 H 0.06 0.42 0.16 -0.55 8.24 8.33 1plaA12 VAL 21 HA 0.09 0.17 0.71 -0.75 4.13 4.35 1plaA12 VAL 21 HB 0.07 0.04 0.01 -0.04 2.12 2.20 1plaA12 VAL 21 HG13 0.22 0.06 -0.17 -0.04 0.97 1.04 1plaA12 VAL 21 HG23 0.07 -0.01 -0.23 -0.04 0.95 0.74 1plaA12 ALA 22 H 0.04 0.20 0.15 -0.55 8.40 8.24 1plaA12 ALA 22 HA 0.03 0.04 0.69 -0.75 4.34 4.35 1plaA12 ALA 22 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1plaA12 ALA 23 H 0.03 0.12 0.12 -0.55 8.40 8.13 1plaA12 ALA 23 HA 0.02 0.16 0.43 -0.75 4.34 4.19 1plaA12 ALA 23 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1plaA12 GLY 24 H 0.00 0.33 0.37 -0.55 8.43 8.59 1plaA12 GLY 24 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 1plaA12 GLY 24 HA3 -0.00 0.04 0.40 -0.51 4.01 3.95 1plaA12 GLU 25 H -0.00 0.03 0.29 -0.55 8.60 8.38 1plaA12 GLU 25 HA -0.01 0.14 0.85 -0.75 4.29 4.52 1plaA12 GLU 25 HB2 0.01 -0.12 0.12 -0.04 2.09 2.06 1plaA12 GLU 25 HB3 0.01 0.01 0.06 -0.04 1.99 2.04 1plaA12 GLU 25 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 1plaA12 GLU 25 HG3 -0.01 0.15 0.07 -0.04 2.34 2.51 1plaA12 LYS 26 H -0.02 0.12 0.16 -0.55 8.42 8.12 1plaA12 LYS 26 HA -0.04 0.09 0.61 -0.75 4.32 4.22 1plaA12 LYS 26 HB2 -0.04 0.02 0.04 -0.04 1.87 1.85 1plaA12 LYS 26 HB3 -0.05 -0.02 -0.04 -0.04 1.79 1.64 1plaA12 LYS 26 HG2 -0.03 0.02 -0.11 -0.04 1.46 1.30 1plaA12 LYS 26 HG3 -0.03 -0.00 0.09 -0.04 1.46 1.48 1plaA12 LYS 26 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 1plaA12 LYS 26 HD3 -0.04 -0.00 -0.06 -0.04 1.68 1.54 1plaA12 LYS 26 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.92 1plaA12 LYS 26 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1plaA12 ILE 27 H -0.07 0.30 0.25 -0.55 8.25 8.18 1plaA12 ILE 27 HA -0.12 0.38 1.00 -0.75 4.18 4.69 1plaA12 ILE 27 HB -0.10 0.15 0.24 -0.04 1.89 2.14 1plaA12 ILE 27 HG12 0.11 -0.10 -0.09 -0.04 1.49 1.37 1plaA12 ILE 27 HG13 0.07 0.11 -0.03 -0.04 1.21 1.32 1plaA12 ILE 27 HG23 -0.46 -0.02 -0.20 -0.04 0.93 0.21 1plaA12 ILE 27 HD13 0.02 0.07 -0.38 -0.04 0.88 0.55 1plaA12 THR 28 H -0.17 0.53 0.23 -0.55 8.28 8.32 1plaA12 THR 28 HA -0.10 0.30 1.01 -0.75 4.39 4.85 1plaA12 THR 28 HB -0.03 -0.01 -0.14 -0.04 4.32 4.10 1plaA12 THR 28 HG23 -0.06 -0.01 -0.26 -0.04 1.22 0.85 1plaA12 PHE 29 H 0.09 0.80 0.36 -0.55 8.34 9.04 1plaA12 PHE 29 HA 0.09 0.16 0.80 -0.75 4.62 4.91 1plaA12 PHE 29 HB2 0.15 -0.07 0.24 -0.04 3.15 3.43 1plaA12 PHE 29 HB3 0.11 -0.02 -0.03 -0.04 3.06 3.08 1plaA12 PHE 29 HD2 0.23 0.05 -0.11 -0.04 7.28 7.40 1plaA12 PHE 29 HE2 0.11 0.01 -0.18 -0.04 7.38 7.28 1plaA12 PHE 29 HZ -0.54 -0.04 -0.20 -0.04 7.32 6.50 1plaA12 LYS 30 H 0.12 0.83 0.36 -0.55 8.42 9.18 1plaA12 LYS 30 HA 0.10 0.17 0.87 -0.75 4.32 4.70 1plaA12 LYS 30 HB2 0.03 -0.01 -0.14 -0.04 1.87 1.71 1plaA12 LYS 30 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.73 1plaA12 LYS 30 HG2 0.05 -0.00 -0.29 -0.04 1.46 1.18 1plaA12 LYS 30 HG3 0.05 0.08 -0.09 -0.04 1.46 1.45 1plaA12 LYS 30 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.53 1plaA12 LYS 30 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.52 1plaA12 LYS 30 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 1plaA12 LYS 30 HE3 0.02 0.08 -0.05 -0.04 2.99 3.00 1plaA12 ASN 31 H 0.10 0.49 0.16 -0.55 8.53 8.74 1plaA12 ASN 31 HA 0.17 0.08 0.77 -0.75 4.76 5.02 1plaA12 ASN 31 HB2 0.10 0.13 0.24 -0.04 2.88 3.31 1plaA12 ASN 31 HB3 0.39 -0.10 -0.01 -0.04 2.79 3.03 1plaA12 ASN 31 HD21 0.12 -0.05 -0.19 -0.04 7.03 6.87 1plaA12 ASN 31 HD22 0.12 -0.11 -0.55 -0.04 7.74 7.16 1plaA12 ASN 32 H 0.15 0.34 0.19 -0.55 8.53 8.66 1plaA12 ASN 32 HA 0.14 0.14 0.78 -0.75 4.76 5.06 1plaA12 ASN 32 HB2 0.06 -0.02 -0.01 -0.04 2.88 2.87 1plaA12 ASN 32 HB3 0.06 -0.02 -0.06 -0.04 2.79 2.72 1plaA12 ASN 32 HD21 0.02 -0.19 -0.22 -0.04 7.03 6.59 1plaA12 ASN 32 HD22 0.00 0.16 -0.71 -0.04 7.74 7.14 1plaA12 ALA 33 H 0.16 0.27 0.13 -0.55 8.40 8.41 1plaA12 ALA 33 HA -0.46 -0.05 0.39 -0.75 4.34 3.47 1plaA12 ALA 33 HB3 -0.08 0.02 -0.11 -0.04 1.41 1.19 1plaA12 GLY 34 H -1.24 0.14 0.14 -0.55 8.43 6.92 1plaA12 GLY 34 HA2 -0.38 0.02 0.31 -0.51 4.01 3.46 1plaA12 GLY 34 HA3 -0.34 0.18 0.86 -0.51 4.01 4.20 1plaA12 PHE 35 H -1.52 -0.08 -0.05 -0.55 8.34 6.14 1plaA12 PHE 35 HA -0.31 -0.03 0.08 -0.75 4.62 3.60 1plaA12 PHE 35 HB2 -0.01 0.09 -0.02 -0.04 3.15 3.17 1plaA12 PHE 35 HB3 0.02 -0.04 0.04 -0.04 3.06 3.04 1plaA12 PHE 35 HD2 0.05 0.06 -0.10 -0.04 7.28 7.24 1plaA12 PHE 35 HE2 0.03 0.06 -0.26 -0.04 7.38 7.17 1plaA12 PHE 35 HZ 0.02 0.14 -0.09 -0.04 7.32 7.35 1plaA12 PRO 36 HA 0.18 0.04 0.60 -0.51 4.44 4.76 1plaA12 PRO 36 HB2 0.09 -0.01 0.02 -0.04 2.28 2.35 1plaA12 PRO 36 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 1plaA12 PRO 36 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.10 1plaA12 PRO 36 HG3 0.03 -0.00 0.08 -0.04 2.03 2.09 1plaA12 PRO 36 HD2 0.02 0.09 0.31 -0.04 3.68 4.05 1plaA12 PRO 36 HD3 0.06 0.09 0.26 -0.04 3.65 4.02 1plaA12 HIS 37 H 0.21 0.22 0.21 -0.55 8.41 8.50 1plaA12 HIS 37 HA 0.17 0.18 0.76 -0.75 4.63 4.98 1plaA12 HIS 37 HB2 0.12 -0.00 -0.01 -0.04 3.26 3.33 1plaA12 HIS 37 HB3 0.05 -0.02 -0.00 -0.04 3.20 3.19 1plaA12 HIS 37 HD2 0.21 -0.05 -0.12 -0.04 6.97 6.96 1plaA12 HIS 37 HE1 -0.24 -0.04 -0.24 -0.04 7.75 7.19 1plaA12 ASN 38 H 0.19 0.21 0.13 -0.55 8.53 8.52 1plaA12 ASN 38 HA -0.04 0.20 0.53 -0.75 4.76 4.70 1plaA12 ASN 38 HB2 0.02 0.06 -0.30 -0.04 2.88 2.62 1plaA12 ASN 38 HB3 -0.04 -0.26 0.06 -0.04 2.79 2.51 1plaA12 ASN 38 HD21 -0.67 0.43 0.08 -0.04 7.03 6.83 1plaA12 ASN 38 HD22 -0.29 -0.02 0.09 -0.04 7.74 7.47 1plaA12 ILE 39 H -0.15 0.36 0.03 -0.55 8.25 7.93 1plaA12 ILE 39 HA -0.12 0.34 0.92 -0.75 4.18 4.56 1plaA12 ILE 39 HB -0.31 0.02 0.06 -0.04 1.89 1.62 1plaA12 ILE 39 HG12 -0.54 0.03 -0.19 -0.04 1.49 0.75 1plaA12 ILE 39 HG13 -0.07 0.13 -0.62 -0.04 1.21 0.60 1plaA12 ILE 39 HG23 -0.45 -0.00 -0.19 -0.04 0.93 0.25 1plaA12 ILE 39 HD13 -0.14 0.01 -0.20 -0.04 0.88 0.50 1plaA12 VAL 40 H -0.34 0.47 0.27 -0.55 8.24 8.09 1plaA12 VAL 40 HA -0.00 0.07 0.84 -0.75 4.13 4.28 1plaA12 VAL 40 HB -0.36 0.00 -0.08 -0.04 2.12 1.63 1plaA12 VAL 40 HG13 -0.04 -0.02 0.04 -0.04 0.97 0.91 1plaA12 VAL 40 HG23 -0.21 0.04 -0.36 -0.04 0.95 0.39 1plaA12 PHE 41 H 0.26 0.16 0.18 -0.55 8.34 8.38 1plaA12 PHE 41 HA 0.10 0.36 1.07 -0.75 4.62 5.40 1plaA12 PHE 41 HB2 0.03 0.00 0.19 -0.04 3.15 3.33 1plaA12 PHE 41 HB3 0.10 -0.00 -0.02 -0.04 3.06 3.10 1plaA12 PHE 41 HD2 0.08 -0.14 -0.16 -0.04 7.28 7.02 1plaA12 PHE 41 HE2 -0.03 0.02 -0.23 -0.04 7.38 7.09 1plaA12 PHE 41 HZ -0.33 0.02 -0.22 -0.04 7.32 6.76 1plaA12 ASP 42 H 0.17 0.46 0.21 -0.55 8.40 8.69 1plaA12 ASP 42 HA 0.19 0.08 0.52 -0.75 4.63 4.66 1plaA12 ASP 42 HB2 0.15 0.09 0.07 -0.04 2.71 2.98 1plaA12 ASP 42 HB3 0.08 0.00 0.23 -0.04 2.70 2.96 1plaA12 GLU 43 H 0.11 0.27 0.26 -0.55 8.60 8.69 1plaA12 GLU 43 HA 0.09 0.07 0.40 -0.75 4.29 4.09 1plaA12 GLU 43 HB2 0.04 0.04 0.23 -0.04 2.09 2.37 1plaA12 GLU 43 HB3 0.06 -0.05 0.16 -0.04 1.99 2.13 1plaA12 GLU 43 HG2 0.04 0.01 0.06 -0.04 2.34 2.42 1plaA12 GLU 43 HG3 0.07 0.07 0.17 -0.04 2.34 2.61 1plaA12 ASP 44 H 0.06 0.24 -1.17 -0.55 8.40 6.98 1plaA12 ASP 44 HA 0.02 0.22 0.82 -0.75 4.63 4.94 1plaA12 ASP 44 HB2 0.01 -0.01 -0.06 -0.04 2.71 2.61 1plaA12 ASP 44 HB3 0.00 0.04 0.06 -0.04 2.70 2.77 1plaA12 GLU 45 H 0.05 0.15 0.18 -0.55 8.60 8.44 1plaA12 GLU 45 HA -0.01 0.19 0.71 -0.75 4.29 4.43 1plaA12 GLU 45 HB2 0.00 -0.09 -0.04 -0.04 2.09 1.92 1plaA12 GLU 45 HB3 -0.01 0.03 0.03 -0.04 1.99 1.99 1plaA12 GLU 45 HG2 -0.01 0.20 -0.15 -0.04 2.34 2.33 1plaA12 GLU 45 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 1plaA12 VAL 46 H 0.06 -0.13 0.14 -0.55 8.24 7.76 1plaA12 VAL 46 HA 0.04 0.11 0.59 -0.75 4.13 4.11 1plaA12 VAL 46 HB 0.12 -0.12 0.11 -0.04 2.12 2.20 1plaA12 VAL 46 HG13 0.07 0.00 -0.20 -0.04 0.97 0.80 1plaA12 VAL 46 HG23 0.35 -0.05 0.05 -0.04 0.95 1.26 1plaA12 PRO 47 HA -0.06 0.05 0.35 -0.51 4.44 4.27 1plaA12 PRO 47 HB2 -0.04 0.06 -0.05 -0.04 2.28 2.22 1plaA12 PRO 47 HB3 -0.13 0.03 0.13 -0.04 2.02 2.01 1plaA12 PRO 47 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.98 1plaA12 PRO 47 HG3 -0.64 0.02 0.03 -0.04 2.03 1.40 1plaA12 PRO 47 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 1plaA12 PRO 47 HD3 -0.42 0.37 0.26 -0.04 3.65 3.83 1plaA12 ALA 48 H -0.02 0.09 0.15 -0.55 8.40 8.07 1plaA12 ALA 48 HA 0.00 0.11 0.48 -0.75 4.34 4.18 1plaA12 ALA 48 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1plaA12 GLY 49 H 0.01 0.15 0.00 -0.55 8.43 8.04 1plaA12 GLY 49 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1plaA12 GLY 49 HA3 0.01 0.19 0.67 -0.51 4.01 4.37 1plaA12 VAL 50 H 0.03 0.36 -0.67 -0.55 8.24 7.42 1plaA12 VAL 50 HA 0.02 0.02 0.42 -0.75 4.13 3.83 1plaA12 VAL 50 HB 0.13 0.06 0.05 -0.04 2.12 2.31 1plaA12 VAL 50 HG13 0.07 0.02 -0.08 -0.04 0.97 0.94 1plaA12 VAL 50 HG23 0.11 0.00 -0.07 -0.04 0.95 0.96 1plaA12 ASN 51 H -0.00 0.32 0.30 -0.55 8.53 8.61 1plaA12 ASN 51 HA 0.00 0.03 0.29 -0.75 4.76 4.33 1plaA12 ASN 51 HB2 -0.02 0.07 0.14 -0.04 2.88 3.03 1plaA12 ASN 51 HB3 -0.02 -0.27 0.05 -0.04 2.79 2.52 1plaA12 ASN 51 HD21 -0.00 -0.10 0.07 -0.04 7.03 6.95 1plaA12 ASN 51 HD22 -0.00 0.06 0.05 -0.04 7.74 7.81 1plaA12 ALA 52 H 0.00 0.12 0.22 -0.55 8.40 8.19 1plaA12 ALA 52 HA -0.08 0.25 0.78 -0.75 4.34 4.53 1plaA12 ALA 52 HB3 0.08 0.03 0.06 -0.04 1.41 1.53 1plaA12 GLU 53 H -0.02 0.05 0.11 -0.55 8.60 8.19 1plaA12 GLU 53 HA -0.03 0.14 0.60 -0.75 4.29 4.25 1plaA12 GLU 53 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 1plaA12 GLU 53 HB3 -0.02 0.08 0.10 -0.04 1.99 2.11 1plaA12 GLU 53 HG2 0.00 -0.06 0.00 -0.04 2.34 2.25 1plaA12 GLU 53 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 1plaA12 LYS 54 H -0.05 -0.03 -0.46 -0.55 8.42 7.32 1plaA12 LYS 54 HA -0.03 0.16 0.48 -0.75 4.32 4.18 1plaA12 LYS 54 HB2 -0.03 -0.08 0.02 -0.04 1.87 1.75 1plaA12 LYS 54 HB3 -0.06 0.09 -0.10 -0.04 1.79 1.67 1plaA12 LYS 54 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.31 1plaA12 LYS 54 HG3 -0.02 0.06 0.12 -0.04 1.46 1.58 1plaA12 LYS 54 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.62 1plaA12 LYS 54 HD3 -0.01 0.02 0.01 -0.04 1.68 1.65 1plaA12 LYS 54 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1plaA12 LYS 54 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1plaA12 ILE 55 H -0.16 -0.01 -0.48 -0.55 8.25 7.05 1plaA12 ILE 55 HA -0.07 0.21 0.78 -0.75 4.18 4.34 1plaA12 ILE 55 HB -0.59 -0.02 -0.09 -0.04 1.89 1.15 1plaA12 ILE 55 HG12 -0.29 0.05 -0.03 -0.04 1.49 1.17 1plaA12 ILE 55 HG13 -0.66 0.09 0.01 -0.04 1.21 0.61 1plaA12 ILE 55 HG23 -0.19 -0.02 -0.17 -0.04 0.93 0.50 1plaA12 ILE 55 HD13 -0.77 -0.02 -0.06 -0.04 0.88 -0.01 1plaA12 SER 56 H -0.15 0.02 -0.12 -0.55 8.46 7.66 1plaA12 SER 56 HA -0.02 0.09 0.47 -0.75 4.49 4.28 1plaA12 SER 56 HB2 -0.04 0.04 0.25 -0.04 3.95 4.16 1plaA12 SER 56 HB3 -0.03 -0.04 0.22 -0.04 3.93 4.04 1plaA12 GLN 57 H -0.16 0.52 0.21 -0.55 8.47 8.50 1plaA12 GLN 57 HA -0.14 0.12 0.67 -0.75 4.36 4.26 1plaA12 GLN 57 HB2 -0.25 0.00 0.12 -0.04 2.15 1.99 1plaA12 GLN 57 HB3 -0.57 0.13 -0.14 -0.04 2.02 1.39 1plaA12 GLN 57 HG2 -0.28 0.16 0.21 -0.04 2.40 2.44 1plaA12 GLN 57 HG3 -0.31 -0.04 0.05 -0.04 2.39 2.05 1plaA12 GLN 57 HE21 -0.68 -0.03 -0.07 -0.04 6.97 6.15 1plaA12 GLN 57 HE22 -0.88 0.01 -0.11 -0.04 7.69 6.67 1plaA12 PRO 58 HA -0.24 0.00 0.29 -0.51 4.44 3.98 1plaA12 PRO 58 HB2 -0.14 0.04 -0.05 -0.04 2.28 2.08 1plaA12 PRO 58 HB3 -0.15 -0.01 0.08 -0.04 2.02 1.91 1plaA12 PRO 58 HG2 -0.06 0.06 0.05 -0.04 2.03 2.03 1plaA12 PRO 58 HG3 -0.07 -0.00 0.06 -0.04 2.03 1.97 1plaA12 PRO 58 HD2 -0.08 0.18 0.08 -0.04 3.68 3.81 1plaA12 PRO 58 HD3 -0.09 0.06 -0.09 -0.04 3.65 3.49 1plaA12 GLU 59 H -0.12 0.05 -0.43 -0.55 8.60 7.55 1plaA12 GLU 59 HA -0.05 -0.06 0.41 -0.75 4.29 3.83 1plaA12 GLU 59 HB2 0.02 0.07 0.06 -0.04 2.09 2.20 1plaA12 GLU 59 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 1plaA12 GLU 59 HG2 -0.08 0.07 -0.06 -0.04 2.34 2.23 1plaA12 GLU 59 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1plaA12 TYR 60 H -0.16 0.02 0.33 -0.55 8.29 7.93 1plaA12 TYR 60 HA -0.00 0.10 0.41 -0.75 4.56 4.31 1plaA12 TYR 60 HB2 0.00 -0.06 0.02 -0.04 3.06 2.97 1plaA12 TYR 60 HB3 -0.00 0.01 0.10 -0.04 2.98 3.05 1plaA12 TYR 60 HD2 -0.02 -0.02 0.09 -0.04 7.15 7.16 1plaA12 TYR 60 HE2 -0.02 -0.04 0.02 -0.04 6.85 6.77 1plaA12 LEU 61 H 0.15 0.36 0.28 -0.55 8.37 8.62 1plaA12 LEU 61 HA 0.08 0.13 0.80 -0.75 4.35 4.60 1plaA12 LEU 61 HB2 0.06 -0.05 0.08 -0.04 1.64 1.69 1plaA12 LEU 61 HB3 0.06 0.20 -0.18 -0.04 1.64 1.68 1plaA12 LEU 61 HG 0.15 -0.09 0.06 -0.04 1.64 1.72 1plaA12 LEU 61 HD13 0.10 -0.09 -0.22 -0.04 0.93 0.67 1plaA12 LEU 61 HD23 0.10 0.02 -0.18 -0.04 0.89 0.79 1plaA12 ASN 62 H 0.03 0.16 0.15 -0.55 8.53 8.32 1plaA12 ASN 62 HA 0.08 0.09 0.72 -0.75 4.76 4.89 1plaA12 ASN 62 HB2 0.03 0.02 0.14 -0.04 2.88 3.03 1plaA12 ASN 62 HB3 0.07 0.07 -0.03 -0.04 2.79 2.86 1plaA12 ASN 62 HD21 0.03 0.03 -0.11 -0.04 7.03 6.94 1plaA12 ASN 62 HD22 0.02 0.03 -0.10 -0.04 7.74 7.65 1plaA12 GLY 63 H -0.04 0.04 0.09 -0.55 8.43 7.98 1plaA12 GLY 63 HA2 -0.13 0.11 0.59 -0.51 4.01 4.08 1plaA12 GLY 63 HA3 -0.08 0.04 0.34 -0.51 4.01 3.80 1plaA12 ALA 64 H -0.26 0.19 0.20 -0.55 8.40 7.99 1plaA12 ALA 64 HA -0.89 0.04 0.49 -0.75 4.34 3.22 1plaA12 ALA 64 HB3 -0.21 0.02 0.13 -0.04 1.41 1.30 1plaA12 GLY 65 H -0.15 0.27 0.28 -0.55 8.43 8.28 1plaA12 GLY 65 HA2 0.01 0.12 0.39 -0.51 4.01 4.02 1plaA12 GLY 65 HA3 -0.02 0.13 0.78 -0.51 4.01 4.38 1plaA12 GLU 66 H -0.08 0.20 -0.41 -0.55 8.60 7.76 1plaA12 GLU 66 HA 0.00 0.06 0.44 -0.75 4.29 4.04 1plaA12 GLU 66 HB2 -0.04 0.08 0.13 -0.04 2.09 2.23 1plaA12 GLU 66 HB3 0.03 0.05 -0.01 -0.04 1.99 2.03 1plaA12 GLU 66 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.20 1plaA12 GLU 66 HG3 -0.01 -0.08 0.04 -0.04 2.34 2.25 1plaA12 THR 67 H 0.04 0.15 0.23 -0.55 8.28 8.16 1plaA12 THR 67 HA 0.13 0.28 0.91 -0.75 4.39 4.96 1plaA12 THR 67 HB 0.08 0.08 -0.13 -0.04 4.32 4.31 1plaA12 THR 67 HG23 0.03 0.02 -0.25 -0.04 1.22 0.98 1plaA12 TYR 68 H 0.27 0.48 0.31 -0.55 8.29 8.80 1plaA12 TYR 68 HA 0.07 0.13 0.89 -0.75 4.56 4.90 1plaA12 TYR 68 HB2 0.10 -0.00 -0.12 -0.04 3.06 3.00 1plaA12 TYR 68 HB3 0.28 -0.05 0.05 -0.04 2.98 3.22 1plaA12 TYR 68 HD2 0.14 -0.06 -0.20 -0.04 7.15 6.99 1plaA12 TYR 68 HE2 0.03 -0.00 0.01 -0.04 6.85 6.84 1plaA12 GLU 69 H -0.65 0.16 0.18 -0.55 8.60 7.75 1plaA12 GLU 69 HA -0.03 0.38 1.04 -0.75 4.29 4.93 1plaA12 GLU 69 HB2 -0.15 -0.01 -0.07 -0.04 2.09 1.82 1plaA12 GLU 69 HB3 -0.09 -0.00 -0.04 -0.04 1.99 1.82 1plaA12 GLU 69 HG2 -0.09 -0.03 -0.34 -0.04 2.34 1.83 1plaA12 GLU 69 HG3 -0.23 0.01 0.03 -0.04 2.34 2.11 1plaA12 VAL 70 H -0.03 0.43 0.29 -0.55 8.24 8.38 1plaA12 VAL 70 HA 0.02 0.09 0.63 -0.75 4.13 4.11 1plaA12 VAL 70 HB 0.32 0.08 -0.29 -0.04 2.12 2.19 1plaA12 VAL 70 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1plaA12 VAL 70 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 1plaA12 THR 71 H -0.04 0.20 0.02 -0.55 8.28 7.92 1plaA12 THR 71 HA -0.05 0.28 0.99 -0.75 4.39 4.85 1plaA12 THR 71 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 1plaA12 THR 71 HG23 -0.03 0.04 -0.26 -0.04 1.22 0.92 1plaA12 LEU 72 H -0.10 0.20 -0.00 -0.55 8.37 7.92 1plaA12 LEU 72 HA -0.11 0.13 0.54 -0.75 4.35 4.15 1plaA12 LEU 72 HB2 -0.25 -0.01 -0.05 -0.04 1.64 1.29 1plaA12 LEU 72 HB3 -0.41 -0.05 -0.00 -0.04 1.64 1.14 1plaA12 LEU 72 HG -0.22 -0.02 -0.16 -0.04 1.64 1.20 1plaA12 LEU 72 HD13 -0.55 0.01 -0.11 -0.04 0.93 0.25 1plaA12 LEU 72 HD23 -0.43 0.02 -0.11 -0.04 0.89 0.33 1plaA12 THR 73 H -0.00 0.15 -0.01 -0.55 8.28 7.87 1plaA12 THR 73 HA 0.02 0.04 0.60 -0.75 4.39 4.29 1plaA12 THR 73 HB 0.01 0.01 0.14 -0.04 4.32 4.45 1plaA12 THR 73 HG23 -0.01 0.04 -0.43 -0.04 1.22 0.77 1plaA12 GLU 74 H 0.13 0.12 -0.17 -0.55 8.60 8.14 1plaA12 GLU 74 HA 0.07 0.15 0.66 -0.75 4.29 4.41 1plaA12 GLU 74 HB2 0.09 0.08 -0.18 -0.04 2.09 2.05 1plaA12 GLU 74 HB3 0.23 -0.06 0.03 -0.04 1.99 2.15 1plaA12 GLU 74 HG2 0.03 -0.00 -0.15 -0.04 2.34 2.18 1plaA12 GLU 74 HG3 0.04 0.05 -0.08 -0.04 2.34 2.30 1plaA12 LYS 75 H 0.06 0.15 -0.02 -0.55 8.42 8.05 1plaA12 LYS 75 HA 0.08 -0.02 -0.02 -0.75 4.32 3.60 1plaA12 LYS 75 HB2 0.03 0.10 0.04 -0.04 1.87 1.99 1plaA12 LYS 75 HB3 0.04 -0.13 0.08 -0.04 1.79 1.74 1plaA12 LYS 75 HG2 0.03 -0.05 0.11 -0.04 1.46 1.51 1plaA12 LYS 75 HG3 0.02 0.02 0.10 -0.04 1.46 1.56 1plaA12 LYS 75 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1plaA12 LYS 75 HD3 0.02 0.04 0.05 -0.04 1.68 1.75 1plaA12 LYS 75 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 1plaA12 LYS 75 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1plaA12 GLY 76 H 0.10 0.16 0.33 -0.55 8.43 8.47 1plaA12 GLY 76 HA2 -0.04 0.04 0.42 -0.51 4.01 3.92 1plaA12 GLY 76 HA3 -0.14 0.04 0.50 -0.51 4.01 3.91 1plaA12 THR 77 H -0.29 0.24 0.22 -0.55 8.28 7.90 1plaA12 THR 77 HA 0.06 0.27 1.09 -0.75 4.39 5.06 1plaA12 THR 77 HB -0.06 0.03 0.01 -0.04 4.32 4.26 1plaA12 THR 77 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.15 1plaA12 TYR 78 H 0.41 0.43 0.36 -0.55 8.29 8.94 1plaA12 TYR 78 HA 0.15 0.21 0.92 -0.75 4.56 5.09 1plaA12 TYR 78 HB2 0.43 -0.03 -0.03 -0.04 3.06 3.39 1plaA12 TYR 78 HB3 0.51 0.00 0.07 -0.04 2.98 3.52 1plaA12 TYR 78 HD2 0.11 0.17 0.06 -0.04 7.15 7.44 1plaA12 TYR 78 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 1plaA12 LYS 79 H 0.28 0.16 0.16 -0.55 8.42 8.47 1plaA12 LYS 79 HA -0.26 0.27 1.13 -0.75 4.32 4.71 1plaA12 LYS 79 HB2 0.02 -0.09 0.16 -0.04 1.87 1.92 1plaA12 LYS 79 HB3 -0.09 0.04 0.03 -0.04 1.79 1.73 1plaA12 LYS 79 HG2 -0.14 0.08 0.01 -0.04 1.46 1.38 1plaA12 LYS 79 HG3 -0.04 -0.01 -0.49 -0.04 1.46 0.88 1plaA12 LYS 79 HD2 -0.03 0.02 -0.10 -0.04 1.69 1.54 1plaA12 LYS 79 HD3 -0.05 -0.06 -0.03 -0.04 1.68 1.50 1plaA12 LYS 79 HE2 -0.10 0.02 -0.04 -0.04 2.99 2.82 1plaA12 LYS 79 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.83 1plaA12 PHE 80 H -1.06 0.83 0.29 -0.55 8.34 7.85 1plaA12 PHE 80 HA -0.49 0.25 0.93 -0.75 4.62 4.55 1plaA12 PHE 80 HB2 -0.63 0.00 -0.09 -0.04 3.15 2.39 1plaA12 PHE 80 HB3 -1.91 -0.01 -0.21 -0.04 3.06 0.89 1plaA12 PHE 80 HD2 -0.61 -0.05 -0.44 -0.04 7.28 6.15 1plaA12 PHE 80 HE2 0.01 0.02 -0.22 -0.04 7.38 7.15 1plaA12 PHE 80 HZ -0.23 0.19 -0.47 -0.04 7.32 6.77 1plaA12 TYR 81 H -0.39 0.37 0.33 -0.55 8.29 8.04 1plaA12 TYR 81 HA -0.31 0.09 0.45 -0.75 4.56 4.04 1plaA12 TYR 81 HB2 0.02 0.25 0.30 -0.04 3.06 3.59 1plaA12 TYR 81 HB3 -0.20 0.03 -0.03 -0.04 2.98 2.74 1plaA12 TYR 81 HD2 -0.07 0.02 -0.41 -0.04 7.15 6.66 1plaA12 TYR 81 HE2 -0.02 -0.05 -0.20 -0.04 6.85 6.54 1plaA12 CYS 82 H 0.49 0.52 0.17 -0.55 8.50 9.12 1plaA12 CYS 82 HA 0.05 0.29 0.93 -0.75 4.58 5.10 1plaA12 CYS 82 HB2 0.29 0.04 0.02 -0.04 2.97 3.27 1plaA12 CYS 82 HB3 0.27 -0.12 0.06 -0.04 2.97 3.13 1plaA12 GLU 83 H -0.03 0.18 0.05 -0.55 8.60 8.24 1plaA12 GLU 83 HA 0.23 0.08 0.39 -0.75 4.29 4.24 1plaA12 GLU 83 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.10 1plaA12 GLU 83 HB3 0.06 0.06 -0.05 -0.04 1.99 2.01 1plaA12 GLU 83 HG2 0.12 0.02 0.02 -0.04 2.34 2.46 1plaA12 GLU 83 HG3 0.18 -0.02 -0.04 -0.04 2.34 2.43 1plaA12 PRO 84 HA -0.01 0.13 0.47 -0.51 4.44 4.52 1plaA12 PRO 84 HB2 -0.48 0.13 -0.02 -0.04 2.28 1.87 1plaA12 PRO 84 HB3 -0.07 0.06 0.07 -0.04 2.02 2.03 1plaA12 PRO 84 HG2 -0.07 0.09 -0.08 -0.04 2.03 1.93 1plaA12 PRO 84 HG3 0.11 0.09 -0.03 -0.04 2.03 2.16 1plaA12 PRO 84 HD2 0.03 -0.04 -0.07 -0.04 3.68 3.57 1plaA12 PRO 84 HD3 0.02 0.09 0.13 -0.04 3.65 3.85 1plaA12 HIS 85 H -0.04 0.12 -0.17 -0.55 8.41 7.77 1plaA12 HIS 85 HA 0.04 0.19 0.62 -0.75 4.63 4.73 1plaA12 HIS 85 HB2 0.09 -0.01 0.02 -0.04 3.26 3.33 1plaA12 HIS 85 HB3 0.05 -0.01 0.14 -0.04 3.20 3.34 1plaA12 HIS 85 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.85 1plaA12 HIS 85 HE1 -0.36 0.16 -0.22 -0.04 7.75 7.29 1plaA12 ALA 86 H 0.12 0.20 -0.82 -0.55 8.40 7.36 1plaA12 ALA 86 HA 0.16 0.02 0.45 -0.75 4.34 4.21 1plaA12 ALA 86 HB3 0.11 0.06 0.06 -0.04 1.41 1.61 1plaA12 GLY 87 H 0.08 0.23 -0.35 -0.55 8.43 7.84 1plaA12 GLY 87 HA2 0.03 0.06 0.37 -0.51 4.01 3.97 1plaA12 GLY 87 HA3 0.04 0.04 0.27 -0.51 4.01 3.85 1plaA12 ALA 88 H 0.10 0.39 -0.54 -0.55 8.40 7.80 1plaA12 ALA 88 HA 0.04 0.09 0.62 -0.75 4.34 4.34 1plaA12 ALA 88 HB3 0.06 -0.02 0.12 -0.04 1.41 1.53 1plaA12 GLY 89 H 0.07 0.30 -0.22 -0.55 8.43 8.04 1plaA12 GLY 89 HA2 0.04 0.04 0.27 -0.51 4.01 3.85 1plaA12 GLY 89 HA3 0.04 0.14 0.79 -0.51 4.01 4.48 1plaA12 MET 90 H 0.13 0.17 0.04 -0.55 8.47 8.27 1plaA12 MET 90 HA 0.23 0.03 0.59 -0.75 4.52 4.61 1plaA12 MET 90 HB2 0.19 0.10 -0.02 -0.04 2.15 2.38 1plaA12 MET 90 HB3 0.34 -0.15 0.06 -0.04 2.03 2.24 1plaA12 MET 90 HG2 -0.18 -0.05 -0.21 -0.04 2.63 2.16 1plaA12 MET 90 HG3 -0.02 0.27 -0.41 -0.04 2.56 2.37 1plaA12 MET 90 HE3 -1.23 0.02 -0.30 -0.04 2.10 0.54 1plaA12 LYS 91 H 0.26 0.27 0.38 -0.55 8.42 8.77 1plaA12 LYS 91 HA 0.00 0.08 1.04 -0.75 4.32 4.69 1plaA12 LYS 91 HB2 -0.02 0.00 -0.12 -0.04 1.87 1.69 1plaA12 LYS 91 HB3 -0.04 0.00 0.06 -0.04 1.79 1.78 1plaA12 LYS 91 HG2 -0.23 0.00 0.18 -0.04 1.46 1.37 1plaA12 LYS 91 HG3 -0.15 -0.04 -0.00 -0.04 1.46 1.22 1plaA12 LYS 91 HD2 -0.18 0.01 -0.25 -0.04 1.69 1.23 1plaA12 LYS 91 HD3 -0.19 -0.01 -0.09 -0.04 1.68 1.34 1plaA12 LYS 91 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 1plaA12 LYS 91 HE3 -0.08 -0.02 -0.06 -0.04 2.99 2.79 1plaA12 GLY 92 H -0.54 0.50 0.50 -0.55 8.43 8.35 1plaA12 GLY 92 HA2 -0.58 0.43 1.05 -0.51 4.01 4.39 1plaA12 GLY 92 HA3 -1.39 -0.10 0.26 -0.51 4.01 2.27 1plaA12 GLU 93 H -0.59 0.53 0.37 -0.55 8.60 8.36 1plaA12 GLU 93 HA -0.70 0.11 0.79 -0.75 4.29 3.74 1plaA12 GLU 93 HB2 -0.28 -0.01 -0.11 -0.04 2.09 1.65 1plaA12 GLU 93 HB3 -0.17 -0.05 -0.05 -0.04 1.99 1.68 1plaA12 GLU 93 HG2 -0.16 0.21 0.22 -0.04 2.34 2.56 1plaA12 GLU 93 HG3 -0.36 0.13 0.15 -0.04 2.34 2.22 1plaA12 VAL 94 H 0.19 0.42 0.25 -0.55 8.24 8.56 1plaA12 VAL 94 HA -0.36 0.27 0.96 -0.75 4.13 4.26 1plaA12 VAL 94 HB -0.06 0.03 -0.21 -0.04 2.12 1.85 1plaA12 VAL 94 HG13 0.14 -0.03 -0.00 -0.04 0.97 1.04 1plaA12 VAL 94 HG23 -0.23 0.02 -0.14 -0.04 0.95 0.56 1plaA12 THR 95 H -0.08 0.41 0.05 -0.55 8.28 8.11 1plaA12 THR 95 HA 0.09 0.36 1.14 -0.75 4.39 5.22 1plaA12 THR 95 HB 0.02 -0.11 0.15 -0.04 4.32 4.34 1plaA12 THR 95 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 1plaA12 VAL 96 H 0.23 0.32 0.15 -0.55 8.24 8.40 1plaA12 VAL 96 HA 0.07 0.20 0.55 -0.75 4.13 4.20 1plaA12 VAL 96 HB 0.23 0.02 -0.16 -0.04 2.12 2.18 1plaA12 VAL 96 HG13 0.06 -0.04 -0.32 -0.04 0.97 0.62 1plaA12 VAL 96 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1plaA12 ASN 97 H 0.05 0.43 0.25 -0.55 8.53 8.72 1plaA12 ASN 97 HA 0.04 0.25 0.73 -0.75 4.76 5.03 1plaA12 ASN 97 HB2 0.03 -0.03 0.08 -0.04 2.88 2.93 1plaA12 ASN 97 HB3 0.03 0.01 0.06 -0.04 2.79 2.85 1plaA12 ASN 97 HD21 0.04 -0.05 -0.15 -0.04 7.03 6.82 1plaA12 ASN 97 HD22 0.04 -0.00 -0.10 -0.04 7.74 7.63