============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 5.500 12.437 -22.987 -99.200 -91.000 HIS 2 0.900 2.940 13.895 -29.587 -99.200 -91.000 HIS 6 0.900 1.067 12.100 -18.012 -99.200 -91.000 PHE 7 1.000 5.192 6.868 -17.187 -99.200 -91.000 PHE 13 1.000 0.590 1.111 -8.245 -99.200 -91.000 HIS 27 0.900 -0.842 0.685 9.481 -99.200 -91.000 PHE 37 1.000 -4.190 3.533 1.648 -99.200 -91.000 TRP 38 1.040 -8.076 3.682 -6.638 -99.200 -91.000 TRP6 38 1.020 -8.198 2.525 -8.627 -99.200 -91.000 HIS 49 0.900 -4.640 -13.398 7.973 -99.200 -91.000 PHE 54 1.000 -1.066 0.731 -3.437 -99.200 -91.000 PHE 67 1.000 7.436 1.303 1.458 -99.200 -91.000 TYR 75 0.840 5.032 -5.189 -5.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbaA12 HIS 1 HA 0.02 -0.06 0.09 -0.75 4.63 3.93 1pbaA12 HIS 1 HB2 0.04 0.05 -0.10 -0.04 3.26 3.22 1pbaA12 HIS 1 HB3 0.10 -0.18 -0.09 -0.04 3.20 2.98 1pbaA12 HIS 1 HD2 0.03 0.02 -0.07 -0.04 6.97 6.90 1pbaA12 HIS 1 HE1 0.13 0.19 -0.30 -0.04 7.75 7.73 1pbaA12 HIS 2 H 0.36 -0.03 -0.04 -0.55 8.41 8.16 1pbaA12 HIS 2 HA 0.06 0.24 0.74 -0.75 4.63 4.91 1pbaA12 HIS 2 HB2 0.07 -0.15 0.16 -0.04 3.26 3.31 1pbaA12 HIS 2 HB3 0.04 0.03 0.11 -0.04 3.20 3.34 1pbaA12 HIS 2 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 1pbaA12 HIS 2 HE1 0.05 0.02 -0.04 -0.04 7.75 7.73 1pbaA12 SER 3 H 0.18 -0.01 0.09 -0.55 8.46 8.17 1pbaA12 SER 3 HA 0.07 0.28 0.89 -0.75 4.49 4.98 1pbaA12 SER 3 HB2 0.04 0.04 -0.01 -0.04 3.95 3.98 1pbaA12 SER 3 HB3 0.06 0.06 -0.03 -0.04 3.93 3.98 1pbaA12 GLY 4 H 0.05 0.05 0.07 -0.55 8.43 8.06 1pbaA12 GLY 4 HA2 0.02 0.26 0.81 -0.51 4.01 4.58 1pbaA12 GLY 4 HA3 0.00 0.02 0.40 -0.51 4.01 3.92 1pbaA12 GLU 5 H 0.05 0.25 -0.22 -0.55 8.60 8.13 1pbaA12 GLU 5 HA 0.04 0.20 0.84 -0.75 4.29 4.61 1pbaA12 GLU 5 HB2 0.17 -0.11 -0.05 -0.04 2.09 2.07 1pbaA12 GLU 5 HB3 0.17 -0.03 -0.01 -0.04 1.99 2.08 1pbaA12 GLU 5 HG2 0.27 0.23 0.06 -0.04 2.34 2.86 1pbaA12 GLU 5 HG3 0.15 0.02 0.10 -0.04 2.34 2.58 1pbaA12 HIS 6 H 0.08 0.23 0.15 -0.55 8.41 8.32 1pbaA12 HIS 6 HA -0.27 0.17 0.58 -0.75 4.63 4.35 1pbaA12 HIS 6 HB2 -0.09 -0.03 -0.23 -0.04 3.26 2.88 1pbaA12 HIS 6 HB3 -0.16 -0.03 -0.05 -0.04 3.20 2.92 1pbaA12 HIS 6 HD2 -0.15 0.19 0.09 -0.04 6.97 7.05 1pbaA12 HIS 6 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 1pbaA12 PHE 7 H -0.05 0.10 0.16 -0.55 8.34 7.99 1pbaA12 PHE 7 HA 0.13 0.22 0.92 -0.75 4.62 5.14 1pbaA12 PHE 7 HB2 0.07 0.03 0.06 -0.04 3.15 3.27 1pbaA12 PHE 7 HB3 0.11 0.02 0.01 -0.04 3.06 3.16 1pbaA12 PHE 7 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 1pbaA12 PHE 7 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.32 1pbaA12 PHE 7 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1pbaA12 GLU 8 H -1.49 0.09 0.22 -0.55 8.60 6.87 1pbaA12 GLU 8 HA -0.22 0.16 0.63 -0.75 4.29 4.11 1pbaA12 GLU 8 HB2 -0.17 0.05 -0.20 -0.04 2.09 1.73 1pbaA12 GLU 8 HB3 -0.83 0.01 -0.05 -0.04 1.99 1.07 1pbaA12 GLU 8 HG2 -0.16 -0.06 -0.21 -0.04 2.34 1.86 1pbaA12 GLU 8 HG3 -0.08 0.05 0.01 -0.04 2.34 2.29 1pbaA12 GLY 9 H -0.15 0.12 -0.02 -0.55 8.43 7.84 1pbaA12 GLY 9 HA2 -0.09 0.20 0.72 -0.51 4.01 4.34 1pbaA12 GLY 9 HA3 -0.08 -0.00 0.28 -0.51 4.01 3.70 1pbaA12 GLU 10 H -0.06 0.08 0.11 -0.55 8.60 8.18 1pbaA12 GLU 10 HA -0.03 0.11 0.46 -0.75 4.29 4.07 1pbaA12 GLU 10 HB2 -0.04 -0.02 0.24 -0.04 2.09 2.23 1pbaA12 GLU 10 HB3 -0.02 0.02 0.14 -0.04 1.99 2.10 1pbaA12 GLU 10 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 1pbaA12 GLU 10 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1pbaA12 LYS 11 H -0.14 0.52 0.40 -0.55 8.42 8.65 1pbaA12 LYS 11 HA -0.32 0.09 0.92 -0.75 4.32 4.25 1pbaA12 LYS 11 HB2 -0.12 -0.09 -0.24 -0.04 1.87 1.38 1pbaA12 LYS 11 HB3 -0.07 0.09 0.20 -0.04 1.79 1.97 1pbaA12 LYS 11 HG2 -0.60 0.03 -0.18 -0.04 1.46 0.67 1pbaA12 LYS 11 HG3 -0.17 0.01 -0.02 -0.04 1.46 1.24 1pbaA12 LYS 11 HD2 0.11 0.01 -0.06 -0.04 1.69 1.71 1pbaA12 LYS 11 HD3 0.39 -0.06 -0.02 -0.04 1.68 1.95 1pbaA12 LYS 11 HE2 0.24 -0.07 -0.01 -0.04 2.99 3.11 1pbaA12 LYS 11 HE3 0.32 -0.01 -0.03 -0.04 2.99 3.23 1pbaA12 VAL 12 H -0.48 0.17 0.02 -0.55 8.24 7.40 1pbaA12 VAL 12 HA -0.86 0.46 0.74 -0.75 4.13 3.72 1pbaA12 VAL 12 HB -0.54 -0.04 -0.10 -0.04 2.12 1.40 1pbaA12 VAL 12 HG13 -0.21 -0.01 -0.08 -0.04 0.97 0.63 1pbaA12 VAL 12 HG23 -0.55 0.03 -0.15 -0.04 0.95 0.24 1pbaA12 PHE 13 H -0.68 0.46 0.32 -0.55 8.34 7.89 1pbaA12 PHE 13 HA -0.29 0.19 0.95 -0.75 4.62 4.72 1pbaA12 PHE 13 HB2 -2.25 -0.06 0.04 -0.04 3.15 0.84 1pbaA12 PHE 13 HB3 -0.46 0.03 0.01 -0.04 3.06 2.60 1pbaA12 PHE 13 HD2 -0.28 0.10 -0.00 -0.04 7.28 7.05 1pbaA12 PHE 13 HE2 -0.04 0.05 -0.01 -0.04 7.38 7.34 1pbaA12 PHE 13 HZ -0.01 -0.11 -0.06 -0.04 7.32 7.10 1pbaA12 ARG 14 H -0.08 0.44 0.16 -0.55 8.46 8.44 1pbaA12 ARG 14 HA -0.11 0.12 0.91 -0.75 4.34 4.51 1pbaA12 ARG 14 HB2 -0.04 -0.00 -0.11 -0.04 1.90 1.70 1pbaA12 ARG 14 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.78 1pbaA12 ARG 14 HG2 0.02 -0.01 -0.27 -0.04 1.67 1.37 1pbaA12 ARG 14 HG3 0.02 0.05 -0.10 -0.04 1.67 1.60 1pbaA12 ARG 14 HD2 0.03 0.01 -0.09 -0.04 3.22 3.13 1pbaA12 ARG 14 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 1pbaA12 VAL 15 H 0.06 0.69 0.22 -0.55 8.24 8.67 1pbaA12 VAL 15 HA 0.15 0.12 1.07 -0.75 4.13 4.71 1pbaA12 VAL 15 HB 0.23 0.25 0.20 -0.04 2.12 2.76 1pbaA12 VAL 15 HG13 0.13 0.00 -0.21 -0.04 0.97 0.85 1pbaA12 VAL 15 HG23 0.36 -0.03 -0.12 -0.04 0.95 1.12 1pbaA12 ASN 16 H 0.10 0.67 0.30 -0.55 8.53 9.05 1pbaA12 ASN 16 HA 0.06 0.24 1.07 -0.75 4.76 5.38 1pbaA12 ASN 16 HB2 0.05 -0.02 0.24 -0.04 2.88 3.12 1pbaA12 ASN 16 HB3 0.05 0.03 0.04 -0.04 2.79 2.87 1pbaA12 ASN 16 HD21 0.02 0.00 -0.08 -0.04 7.03 6.93 1pbaA12 ASN 16 HD22 0.01 -0.00 -0.11 -0.04 7.74 7.60 1pbaA12 VAL 17 H 0.06 0.37 -0.25 -0.55 8.24 7.87 1pbaA12 VAL 17 HA 0.06 -0.07 0.47 -0.75 4.13 3.84 1pbaA12 VAL 17 HB 0.03 0.01 0.08 -0.04 2.12 2.20 1pbaA12 VAL 17 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 1pbaA12 VAL 17 HG23 0.06 0.00 -0.32 -0.04 0.95 0.64 1pbaA12 GLU 18 H 0.06 0.49 0.39 -0.55 8.60 8.99 1pbaA12 GLU 18 HA 0.10 0.09 0.42 -0.75 4.29 4.15 1pbaA12 GLU 18 HB2 0.06 -0.24 0.25 -0.04 2.09 2.12 1pbaA12 GLU 18 HB3 0.07 0.03 0.10 -0.04 1.99 2.14 1pbaA12 GLU 18 HG2 0.06 0.27 0.27 -0.04 2.34 2.90 1pbaA12 GLU 18 HG3 0.04 -0.01 0.14 -0.04 2.34 2.48 1pbaA12 ASP 19 H 0.05 -0.04 -0.08 -0.55 8.40 7.78 1pbaA12 ASP 19 HA 0.01 0.28 0.85 -0.75 4.63 5.02 1pbaA12 ASP 19 HB2 0.06 0.08 0.20 -0.04 2.71 3.01 1pbaA12 ASP 19 HB3 0.08 0.13 -0.08 -0.04 2.70 2.79 1pbaA12 GLU 20 H 0.00 0.18 0.18 -0.55 8.60 8.42 1pbaA12 GLU 20 HA -0.04 0.21 0.59 -0.75 4.29 4.30 1pbaA12 GLU 20 HB2 -0.01 -0.03 0.16 -0.04 2.09 2.17 1pbaA12 GLU 20 HB3 -0.03 0.06 0.02 -0.04 1.99 1.99 1pbaA12 GLU 20 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 1pbaA12 GLU 20 HG3 -0.02 0.07 0.04 -0.04 2.34 2.39 1pbaA12 ASN 21 H 0.01 0.08 0.07 -0.55 8.53 8.14 1pbaA12 ASN 21 HA 0.01 0.10 0.37 -0.75 4.76 4.48 1pbaA12 ASN 21 HB2 0.02 0.05 0.16 -0.04 2.88 3.07 1pbaA12 ASN 21 HB3 0.03 -0.11 0.12 -0.04 2.79 2.79 1pbaA12 ASN 21 HD21 0.01 -0.02 0.05 -0.04 7.03 7.04 1pbaA12 ASN 21 HD22 0.01 0.11 0.01 -0.04 7.74 7.83 1pbaA12 ASP 22 H 0.04 0.01 -0.29 -0.55 8.40 7.61 1pbaA12 ASP 22 HA 0.08 0.05 0.33 -0.75 4.63 4.33 1pbaA12 ASP 22 HB2 0.07 0.00 0.14 -0.04 2.71 2.88 1pbaA12 ASP 22 HB3 0.05 0.02 0.02 -0.04 2.70 2.74 1pbaA12 ILE 23 H 0.01 0.14 -0.33 -0.55 8.25 7.53 1pbaA12 ILE 23 HA 0.10 0.02 0.32 -0.75 4.18 3.86 1pbaA12 ILE 23 HB -0.08 0.07 0.20 -0.04 1.89 2.03 1pbaA12 ILE 23 HG12 0.04 0.02 -0.14 -0.04 1.49 1.37 1pbaA12 ILE 23 HG13 0.00 -0.07 -0.00 -0.04 1.21 1.10 1pbaA12 ILE 23 HG23 -0.32 0.01 -0.11 -0.04 0.93 0.47 1pbaA12 ILE 23 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.62 1pbaA12 SER 24 H -0.03 0.55 -0.16 -0.55 8.46 8.27 1pbaA12 SER 24 HA -0.06 0.04 0.42 -0.75 4.49 4.14 1pbaA12 SER 24 HB2 0.01 0.01 0.14 -0.04 3.95 4.07 1pbaA12 SER 24 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 1pbaA12 GLU 25 H 0.06 0.57 0.09 -0.55 8.60 8.77 1pbaA12 GLU 25 HA 0.17 0.02 0.35 -0.75 4.29 4.06 1pbaA12 GLU 25 HB2 0.10 0.09 0.10 -0.04 2.09 2.34 1pbaA12 GLU 25 HB3 0.23 -0.00 -0.07 -0.04 1.99 2.10 1pbaA12 GLU 25 HG2 0.02 0.02 -0.01 -0.04 2.34 2.34 1pbaA12 GLU 25 HG3 0.02 0.02 0.02 -0.04 2.34 2.35 1pbaA12 LEU 26 H 0.11 0.75 -0.20 -0.55 8.37 8.48 1pbaA12 LEU 26 HA -0.06 -0.01 0.43 -0.75 4.35 3.95 1pbaA12 LEU 26 HB2 0.06 0.08 0.06 -0.04 1.64 1.80 1pbaA12 LEU 26 HB3 0.12 0.05 0.02 -0.04 1.64 1.79 1pbaA12 LEU 26 HG -0.18 -0.03 -0.04 -0.04 1.64 1.35 1pbaA12 LEU 26 HD13 -0.10 -0.00 -0.13 -0.04 0.93 0.66 1pbaA12 LEU 26 HD23 -0.02 -0.04 -0.16 -0.04 0.89 0.62 1pbaA12 HIS 27 H 0.25 0.72 -0.07 -0.55 8.41 8.76 1pbaA12 HIS 27 HA 0.01 -0.08 0.34 -0.75 4.63 4.15 1pbaA12 HIS 27 HB2 0.02 0.19 0.31 -0.04 3.26 3.74 1pbaA12 HIS 27 HB3 0.01 -0.08 -0.04 -0.04 3.20 3.04 1pbaA12 HIS 27 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.85 1pbaA12 HIS 27 HE1 0.04 0.12 0.07 -0.04 7.75 7.94 1pbaA12 GLU 28 H 0.12 0.66 -0.33 -0.55 8.60 8.50 1pbaA12 GLU 28 HA 0.04 -0.04 0.35 -0.75 4.29 3.89 1pbaA12 GLU 28 HB2 0.12 0.09 0.10 -0.04 2.09 2.36 1pbaA12 GLU 28 HB3 0.17 0.21 0.12 -0.04 1.99 2.46 1pbaA12 GLU 28 HG2 0.13 -0.03 -0.01 -0.04 2.34 2.39 1pbaA12 GLU 28 HG3 0.10 -0.02 -0.05 -0.04 2.34 2.33 1pbaA12 LEU 29 H -0.14 0.39 -0.25 -0.55 8.37 7.82 1pbaA12 LEU 29 HA -0.28 0.03 0.43 -0.75 4.35 3.78 1pbaA12 LEU 29 HB2 -1.41 0.00 0.06 -0.04 1.64 0.25 1pbaA12 LEU 29 HB3 -0.53 0.02 0.15 -0.04 1.64 1.24 1pbaA12 LEU 29 HG -0.37 0.02 -0.27 -0.04 1.64 0.98 1pbaA12 LEU 29 HD13 -0.63 0.02 0.00 -0.04 0.93 0.27 1pbaA12 LEU 29 HD23 -0.61 -0.02 -0.05 -0.04 0.89 0.16 1pbaA12 ALA 30 H -0.14 0.77 0.08 -0.55 8.40 8.56 1pbaA12 ALA 30 HA -0.09 -0.05 0.28 -0.75 4.34 3.73 1pbaA12 ALA 30 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.32 1pbaA12 SER 31 H -0.09 0.48 -0.60 -0.55 8.46 7.71 1pbaA12 SER 31 HA -0.09 0.09 0.83 -0.75 4.49 4.56 1pbaA12 SER 31 HB2 -0.03 0.03 0.13 -0.04 3.95 4.04 1pbaA12 SER 31 HB3 -0.05 -0.07 0.03 -0.04 3.93 3.80 1pbaA12 THR 32 H -0.05 0.49 0.12 -0.55 8.28 8.29 1pbaA12 THR 32 HA -0.03 -0.04 0.36 -0.75 4.39 3.93 1pbaA12 THR 32 HB -0.05 0.06 0.18 -0.04 4.32 4.48 1pbaA12 THR 32 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.15 1pbaA12 ARG 33 H -0.10 0.53 -0.33 -0.55 8.46 8.01 1pbaA12 ARG 33 HA -0.06 0.14 0.81 -0.75 4.34 4.49 1pbaA12 ARG 33 HB2 -0.09 -0.09 -0.07 -0.04 1.90 1.60 1pbaA12 ARG 33 HB3 -0.14 -0.01 0.05 -0.04 1.80 1.67 1pbaA12 ARG 33 HG2 -0.05 0.04 0.07 -0.04 1.67 1.68 1pbaA12 ARG 33 HG3 -0.05 -0.04 0.02 -0.04 1.67 1.56 1pbaA12 ARG 33 HD2 -0.05 -0.06 0.00 -0.04 3.22 3.07 1pbaA12 ARG 33 HD3 -0.10 0.01 0.02 -0.04 3.22 3.11 1pbaA12 GLN 34 H -0.08 0.36 -0.40 -0.55 8.47 7.81 1pbaA12 GLN 34 HA -0.12 0.33 0.45 -0.75 4.36 4.27 1pbaA12 GLN 34 HB2 -0.07 0.06 0.11 -0.04 2.15 2.21 1pbaA12 GLN 34 HB3 -0.06 -0.07 0.07 -0.04 2.02 1.92 1pbaA12 GLN 34 HG2 -0.12 0.07 0.12 -0.04 2.40 2.43 1pbaA12 GLN 34 HG3 -0.08 -0.08 0.03 -0.04 2.39 2.23 1pbaA12 GLN 34 HE21 -0.11 -0.06 -0.12 -0.04 6.97 6.64 1pbaA12 GLN 34 HE22 -0.14 -0.05 -0.02 -0.04 7.69 7.45 1pbaA12 ILE 35 H -0.11 0.08 0.15 -0.55 8.25 7.83 1pbaA12 ILE 35 HA -0.02 0.17 0.96 -0.75 4.18 4.53 1pbaA12 ILE 35 HB 0.04 -0.08 -0.07 -0.04 1.89 1.73 1pbaA12 ILE 35 HG12 -0.07 0.08 -0.06 -0.04 1.49 1.40 1pbaA12 ILE 35 HG13 -0.11 0.14 -0.29 -0.04 1.21 0.91 1pbaA12 ILE 35 HG23 0.03 0.03 0.02 -0.04 0.93 0.96 1pbaA12 ILE 35 HD13 -0.20 -0.03 -0.09 -0.04 0.88 0.52 1pbaA12 ASP 36 H 0.07 0.10 0.17 -0.55 8.40 8.19 1pbaA12 ASP 36 HA 0.04 0.12 0.66 -0.75 4.63 4.70 1pbaA12 ASP 36 HB2 0.17 0.10 0.08 -0.04 2.71 3.02 1pbaA12 ASP 36 HB3 0.08 0.02 0.10 -0.04 2.70 2.86 1pbaA12 PHE 37 H 0.21 0.17 0.22 -0.55 8.34 8.39 1pbaA12 PHE 37 HA 0.21 0.06 0.74 -0.75 4.62 4.88 1pbaA12 PHE 37 HB2 0.10 0.20 0.05 -0.04 3.15 3.46 1pbaA12 PHE 37 HB3 0.17 -0.02 0.04 -0.04 3.06 3.21 1pbaA12 PHE 37 HD2 0.03 -0.01 -0.68 -0.04 7.28 6.58 1pbaA12 PHE 37 HE2 -0.12 -0.02 -0.28 -0.04 7.38 6.92 1pbaA12 PHE 37 HZ -0.15 -0.06 -0.16 -0.04 7.32 6.91 1pbaA12 TRP 38 H 0.42 0.48 0.32 -0.55 7.97 8.65 1pbaA12 TRP 38 HA 0.10 0.12 0.79 -0.75 4.62 4.88 1pbaA12 TRP 38 HB2 0.07 -0.02 -0.46 -0.04 3.23 2.78 1pbaA12 TRP 38 HB3 0.04 0.00 -0.15 -0.04 3.23 3.08 1pbaA12 TRP 38 HD1 0.11 0.35 -0.15 -0.04 7.22 7.49 1pbaA12 TRP 38 HE1 0.05 -0.07 -0.06 -0.04 10.20 10.08 1pbaA12 TRP 38 HE3 -0.02 0.01 -0.13 -0.04 7.59 7.40 1pbaA12 TRP 38 HZ2 -0.00 -0.05 -0.09 -0.04 7.44 7.26 1pbaA12 TRP 38 HZ3 -0.05 -0.01 -0.10 -0.04 7.13 6.93 1pbaA12 TRP 38 HH2 -0.04 -0.02 -0.09 -0.04 7.19 6.99 1pbaA12 LYS 39 H 0.29 0.19 0.26 -0.55 8.42 8.60 1pbaA12 LYS 39 HA 0.14 0.06 0.71 -0.75 4.32 4.47 1pbaA12 LYS 39 HB2 0.12 0.07 -0.18 -0.04 1.87 1.84 1pbaA12 LYS 39 HB3 0.14 -0.10 0.14 -0.04 1.79 1.93 1pbaA12 LYS 39 HG2 0.07 -0.01 0.08 -0.04 1.46 1.56 1pbaA12 LYS 39 HG3 0.06 -0.03 0.01 -0.04 1.46 1.46 1pbaA12 LYS 39 HD2 0.09 0.12 -0.52 -0.04 1.69 1.34 1pbaA12 LYS 39 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.64 1pbaA12 LYS 39 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 1pbaA12 LYS 39 HE3 0.08 -0.05 -0.02 -0.04 2.99 2.96 1pbaA12 PRO 40 HA 0.11 0.10 0.32 -0.51 4.44 4.45 1pbaA12 PRO 40 HB2 0.13 -0.12 0.21 -0.04 2.28 2.46 1pbaA12 PRO 40 HB3 0.09 0.04 0.20 -0.04 2.02 2.31 1pbaA12 PRO 40 HG2 0.11 0.23 0.17 -0.04 2.03 2.49 1pbaA12 PRO 40 HG3 0.08 0.02 0.16 -0.04 2.03 2.25 1pbaA12 PRO 40 HD2 0.16 0.06 0.21 -0.04 3.68 4.07 1pbaA12 PRO 40 HD3 0.10 0.34 0.63 -0.04 3.65 4.67 1pbaA12 ASP 41 H 0.11 0.07 0.13 -0.55 8.40 8.17 1pbaA12 ASP 41 HA 0.15 0.22 0.70 -0.75 4.63 4.94 1pbaA12 ASP 41 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 1pbaA12 ASP 41 HB3 0.05 0.02 0.02 -0.04 2.70 2.76 1pbaA12 SER 42 H 0.07 -0.01 0.09 -0.55 8.46 8.06 1pbaA12 SER 42 HA -0.28 0.31 0.83 -0.75 4.49 4.59 1pbaA12 SER 42 HB2 -0.06 0.09 -0.02 -0.04 3.95 3.92 1pbaA12 SER 42 HB3 -0.02 -0.04 0.00 -0.04 3.93 3.84 1pbaA12 VAL 43 H -0.18 0.14 0.14 -0.55 8.24 7.79 1pbaA12 VAL 43 HA 0.26 0.23 0.66 -0.75 4.13 4.53 1pbaA12 VAL 43 HB -0.10 0.07 -0.06 -0.04 2.12 1.99 1pbaA12 VAL 43 HG13 -0.26 0.02 -0.03 -0.04 0.97 0.65 1pbaA12 VAL 43 HG23 -0.47 0.01 -0.09 -0.04 0.95 0.36 1pbaA12 THR 44 H -0.06 0.01 0.04 -0.55 8.28 7.72 1pbaA12 THR 44 HA 0.11 0.24 0.69 -0.75 4.39 4.67 1pbaA12 THR 44 HB 0.03 0.05 0.14 -0.04 4.32 4.50 1pbaA12 THR 44 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.17 1pbaA12 GLN 45 H 0.06 0.04 -0.74 -0.55 8.47 7.28 1pbaA12 GLN 45 HA 0.05 0.24 0.74 -0.75 4.36 4.63 1pbaA12 GLN 45 HB2 0.03 -0.13 -0.05 -0.04 2.15 1.96 1pbaA12 GLN 45 HB3 0.07 -0.02 0.13 -0.04 2.02 2.16 1pbaA12 GLN 45 HG2 0.03 0.05 0.02 -0.04 2.40 2.46 1pbaA12 GLN 45 HG3 0.03 -0.06 0.06 -0.04 2.39 2.39 1pbaA12 GLN 45 HE21 0.04 -0.07 0.07 -0.04 6.97 6.98 1pbaA12 GLN 45 HE22 0.04 0.04 0.02 -0.04 7.69 7.74 1pbaA12 ILE 46 H 0.09 0.20 -0.48 -0.55 8.25 7.52 1pbaA12 ILE 46 HA 0.07 0.17 0.85 -0.75 4.18 4.52 1pbaA12 ILE 46 HB 0.16 0.11 -0.03 -0.04 1.89 2.08 1pbaA12 ILE 46 HG12 0.11 0.06 -0.00 -0.04 1.49 1.63 1pbaA12 ILE 46 HG13 0.15 -0.12 -0.54 -0.04 1.21 0.66 1pbaA12 ILE 46 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.75 1pbaA12 ILE 46 HD13 0.17 -0.00 -0.05 -0.04 0.88 0.95 1pbaA12 LYS 47 H 0.04 0.20 0.14 -0.55 8.42 8.24 1pbaA12 LYS 47 HA -0.01 0.15 0.83 -0.75 4.32 4.53 1pbaA12 LYS 47 HB2 -0.03 0.07 0.02 -0.04 1.87 1.88 1pbaA12 LYS 47 HB3 0.00 -0.03 -0.07 -0.04 1.79 1.65 1pbaA12 LYS 47 HG2 0.03 -0.09 -0.04 -0.04 1.46 1.31 1pbaA12 LYS 47 HG3 0.02 0.08 -0.02 -0.04 1.46 1.49 1pbaA12 LYS 47 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 1pbaA12 LYS 47 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 1pbaA12 LYS 47 HE2 -0.00 0.01 -0.10 -0.04 2.99 2.85 1pbaA12 LYS 47 HE3 0.04 -0.09 -0.03 -0.04 2.99 2.87 1pbaA12 PRO 48 HA -0.12 0.10 0.30 -0.51 4.44 4.21 1pbaA12 PRO 48 HB2 -0.92 0.06 -0.06 -0.04 2.28 1.32 1pbaA12 PRO 48 HB3 -0.37 -0.12 0.03 -0.04 2.02 1.51 1pbaA12 PRO 48 HG2 -0.17 0.03 0.01 -0.04 2.03 1.86 1pbaA12 PRO 48 HG3 -0.12 -0.03 -0.09 -0.04 2.03 1.74 1pbaA12 PRO 48 HD2 -0.10 0.11 0.16 -0.04 3.68 3.81 1pbaA12 PRO 48 HD3 -0.07 0.14 0.13 -0.04 3.65 3.81 1pbaA12 HIS 49 H -0.07 0.32 0.12 -0.55 8.41 8.24 1pbaA12 HIS 49 HA 0.02 -0.02 0.43 -0.75 4.63 4.32 1pbaA12 HIS 49 HB2 0.02 0.04 0.15 -0.04 3.26 3.43 1pbaA12 HIS 49 HB3 0.02 -0.06 0.18 -0.04 3.20 3.29 1pbaA12 HIS 49 HD2 0.01 0.00 -0.07 -0.04 6.97 6.87 1pbaA12 HIS 49 HE1 0.01 -0.10 0.10 -0.04 7.75 7.71 1pbaA12 SER 50 H 0.06 0.32 -0.12 -0.55 8.46 8.18 1pbaA12 SER 50 HA 0.06 0.13 0.65 -0.75 4.49 4.58 1pbaA12 SER 50 HB2 0.04 0.01 0.03 -0.04 3.95 4.00 1pbaA12 SER 50 HB3 0.05 -0.12 0.22 -0.04 3.93 4.04 1pbaA12 THR 51 H 0.05 0.28 0.22 -0.55 8.28 8.28 1pbaA12 THR 51 HA 0.06 0.05 0.98 -0.75 4.39 4.72 1pbaA12 THR 51 HB 0.05 0.07 0.07 -0.04 4.32 4.47 1pbaA12 THR 51 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.02 1pbaA12 VAL 52 H 0.07 0.45 0.15 -0.55 8.24 8.37 1pbaA12 VAL 52 HA 0.06 0.51 1.11 -0.75 4.13 5.06 1pbaA12 VAL 52 HB 0.03 0.03 -0.03 -0.04 2.12 2.12 1pbaA12 VAL 52 HG13 0.04 -0.05 -0.07 -0.04 0.97 0.85 1pbaA12 VAL 52 HG23 -0.27 -0.00 -0.21 -0.04 0.95 0.42 1pbaA12 ASP 53 H 0.10 0.64 0.33 -0.55 8.40 8.93 1pbaA12 ASP 53 HA -0.14 0.20 1.09 -0.75 4.63 5.03 1pbaA12 ASP 53 HB2 0.24 -0.10 0.13 -0.04 2.71 2.94 1pbaA12 ASP 53 HB3 0.04 0.10 0.14 -0.04 2.70 2.94 1pbaA12 PHE 54 H -0.66 0.55 0.37 -0.55 8.34 8.05 1pbaA12 PHE 54 HA -0.05 0.01 0.75 -0.75 4.62 4.58 1pbaA12 PHE 54 HB2 -0.07 0.08 0.04 -0.04 3.15 3.16 1pbaA12 PHE 54 HB3 -0.16 0.03 -0.05 -0.04 3.06 2.84 1pbaA12 PHE 54 HD2 -0.28 0.01 -0.39 -0.04 7.28 6.58 1pbaA12 PHE 54 HE2 -0.43 0.01 -0.12 -0.04 7.38 6.79 1pbaA12 PHE 54 HZ -0.11 -0.03 -0.14 -0.04 7.32 7.00 1pbaA12 ARG 55 H 0.04 0.36 0.08 -0.55 8.46 8.39 1pbaA12 ARG 55 HA -0.30 -0.01 0.28 -0.75 4.34 3.56 1pbaA12 ARG 55 HB2 0.08 -0.18 0.04 -0.04 1.90 1.79 1pbaA12 ARG 55 HB3 0.15 0.08 0.12 -0.04 1.80 2.11 1pbaA12 ARG 55 HG2 0.10 -0.05 0.01 -0.04 1.67 1.69 1pbaA12 ARG 55 HG3 0.17 0.30 0.13 -0.04 1.67 2.22 1pbaA12 ARG 55 HD2 0.26 -0.04 -0.37 -0.04 3.22 3.03 1pbaA12 ARG 55 HD3 0.19 -0.05 -0.33 -0.04 3.22 3.00 1pbaA12 VAL 56 H 0.02 0.10 0.03 -0.55 8.24 7.83 1pbaA12 VAL 56 HA -0.12 0.57 0.82 -0.75 4.13 4.65 1pbaA12 VAL 56 HB -0.09 -0.27 0.26 -0.04 2.12 1.98 1pbaA12 VAL 56 HG13 -0.57 0.02 -0.50 -0.04 0.97 -0.12 1pbaA12 VAL 56 HG23 0.23 -0.01 -0.02 -0.04 0.95 1.11 1pbaA12 LYS 57 H 0.07 0.09 -0.14 -0.55 8.42 7.88 1pbaA12 LYS 57 HA 0.05 0.17 0.66 -0.75 4.32 4.45 1pbaA12 LYS 57 HB2 0.08 0.06 0.04 -0.04 1.87 2.00 1pbaA12 LYS 57 HB3 0.07 -0.27 0.15 -0.04 1.79 1.70 1pbaA12 LYS 57 HG2 0.06 0.05 0.06 -0.04 1.46 1.59 1pbaA12 LYS 57 HG3 0.10 -0.03 -0.01 -0.04 1.46 1.47 1pbaA12 LYS 57 HD2 0.06 -0.07 0.04 -0.04 1.69 1.68 1pbaA12 LYS 57 HD3 0.06 0.05 0.03 -0.04 1.68 1.78 1pbaA12 LYS 57 HE2 0.07 0.06 0.03 -0.04 2.99 3.10 1pbaA12 LYS 57 HE3 0.10 0.01 0.02 -0.04 2.99 3.09 1pbaA12 ALA 58 H 0.08 0.00 0.17 -0.55 8.40 8.10 1pbaA12 ALA 58 HA 0.10 0.24 0.84 -0.75 4.34 4.77 1pbaA12 ALA 58 HB3 0.16 0.03 0.08 -0.04 1.41 1.64 1pbaA12 GLU 59 H 0.09 0.07 0.20 -0.55 8.60 8.41 1pbaA12 GLU 59 HA 0.06 0.11 0.40 -0.75 4.29 4.11 1pbaA12 GLU 59 HB2 0.05 0.04 0.00 -0.04 2.09 2.13 1pbaA12 GLU 59 HB3 0.04 0.08 0.12 -0.04 1.99 2.19 1pbaA12 GLU 59 HG2 0.05 0.09 0.09 -0.04 2.34 2.53 1pbaA12 GLU 59 HG3 0.09 -0.01 0.17 -0.04 2.34 2.55 1pbaA12 ASP 60 H 0.06 -0.09 -0.47 -0.55 8.40 7.36 1pbaA12 ASP 60 HA 0.02 0.26 0.77 -0.75 4.63 4.93 1pbaA12 ASP 60 HB2 0.01 0.08 0.15 -0.04 2.71 2.91 1pbaA12 ASP 60 HB3 0.03 0.01 -0.00 -0.04 2.70 2.69 1pbaA12 ILE 61 H 0.07 0.55 -0.33 -0.55 8.25 7.99 1pbaA12 ILE 61 HA 0.03 0.13 0.59 -0.75 4.18 4.17 1pbaA12 ILE 61 HB 0.15 0.07 0.03 -0.04 1.89 2.10 1pbaA12 ILE 61 HG12 0.10 -0.13 -0.31 -0.04 1.49 1.11 1pbaA12 ILE 61 HG13 0.13 0.28 -0.00 -0.04 1.21 1.58 1pbaA12 ILE 61 HG23 0.20 -0.02 0.05 -0.04 0.93 1.12 1pbaA12 ILE 61 HD13 0.13 -0.05 -0.50 -0.04 0.88 0.42 1pbaA12 LEU 62 H 0.05 0.14 0.03 -0.55 8.37 8.05 1pbaA12 LEU 62 HA 0.04 0.03 0.42 -0.75 4.35 4.09 1pbaA12 LEU 62 HB2 0.05 0.03 -0.29 -0.04 1.64 1.40 1pbaA12 LEU 62 HB3 0.02 0.17 0.45 -0.04 1.64 2.24 1pbaA12 LEU 62 HG 0.02 -0.04 0.06 -0.04 1.64 1.64 1pbaA12 LEU 62 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.91 1pbaA12 LEU 62 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.72 1pbaA12 ALA 63 H 0.00 0.66 -0.57 -0.55 8.40 7.94 1pbaA12 ALA 63 HA 0.01 0.03 0.25 -0.75 4.34 3.88 1pbaA12 ALA 63 HB3 -0.01 0.06 0.05 -0.04 1.41 1.48 1pbaA12 VAL 64 H -0.06 -0.01 -1.10 -0.55 8.24 6.52 1pbaA12 VAL 64 HA -0.15 0.22 0.54 -0.75 4.13 3.99 1pbaA12 VAL 64 HB -0.28 -0.10 -0.04 -0.04 2.12 1.66 1pbaA12 VAL 64 HG13 -0.35 0.01 -0.11 -0.04 0.97 0.48 1pbaA12 VAL 64 HG23 -0.15 0.04 -0.23 -0.04 0.95 0.58 1pbaA12 GLU 65 H -0.11 -0.02 0.03 -0.55 8.60 7.96 1pbaA12 GLU 65 HA -0.22 0.15 0.43 -0.75 4.29 3.89 1pbaA12 GLU 65 HB2 0.03 0.01 0.16 -0.04 2.09 2.24 1pbaA12 GLU 65 HB3 0.05 0.07 0.04 -0.04 1.99 2.11 1pbaA12 GLU 65 HG2 0.30 0.08 0.01 -0.04 2.34 2.69 1pbaA12 GLU 65 HG3 -0.06 0.08 -0.05 -0.04 2.34 2.27 1pbaA12 ASP 66 H -0.02 0.51 0.14 -0.55 8.40 8.48 1pbaA12 ASP 66 HA -0.01 0.07 0.37 -0.75 4.63 4.30 1pbaA12 ASP 66 HB2 0.01 0.26 0.16 -0.04 2.71 3.10 1pbaA12 ASP 66 HB3 0.01 0.05 -0.09 -0.04 2.70 2.62 1pbaA12 PHE 67 H 0.07 0.03 -0.48 -0.55 8.34 7.41 1pbaA12 PHE 67 HA -0.07 0.06 0.23 -0.75 4.62 4.08 1pbaA12 PHE 67 HB2 -0.09 0.05 -0.12 -0.04 3.15 2.95 1pbaA12 PHE 67 HB3 -0.15 0.10 -0.07 -0.04 3.06 2.90 1pbaA12 PHE 67 HD2 -0.09 0.01 -0.27 -0.04 7.28 6.89 1pbaA12 PHE 67 HE2 -0.04 -0.04 -0.17 -0.04 7.38 7.08 1pbaA12 PHE 67 HZ -0.03 0.12 0.01 -0.04 7.32 7.38 1pbaA12 LEU 68 H 0.00 0.55 -0.29 -0.55 8.37 8.09 1pbaA12 LEU 68 HA -0.02 -0.02 0.28 -0.75 4.35 3.83 1pbaA12 LEU 68 HB2 -0.69 0.06 0.06 -0.04 1.64 1.03 1pbaA12 LEU 68 HB3 -0.92 -0.06 -0.05 -0.04 1.64 0.57 1pbaA12 LEU 68 HG 0.00 0.07 0.02 -0.04 1.64 1.69 1pbaA12 LEU 68 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.66 1pbaA12 LEU 68 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 1pbaA12 GLU 69 H -0.17 0.41 -0.52 -0.55 8.60 7.77 1pbaA12 GLU 69 HA 0.21 0.07 0.58 -0.75 4.29 4.40 1pbaA12 GLU 69 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 1pbaA12 GLU 69 HB3 -0.01 -0.02 0.21 -0.04 1.99 2.12 1pbaA12 GLU 69 HG2 0.10 -0.01 -0.07 -0.04 2.34 2.32 1pbaA12 GLU 69 HG3 0.14 -0.03 -0.01 -0.04 2.34 2.40 1pbaA12 GLN 70 H -0.06 0.76 0.19 -0.55 8.47 8.81 1pbaA12 GLN 70 HA -0.03 0.00 0.40 -0.75 4.36 3.98 1pbaA12 GLN 70 HB2 -0.14 0.05 0.02 -0.04 2.15 2.04 1pbaA12 GLN 70 HB3 -0.08 -0.03 0.02 -0.04 2.02 1.89 1pbaA12 GLN 70 HG2 -0.04 0.11 0.09 -0.04 2.40 2.52 1pbaA12 GLN 70 HG3 -0.04 -0.05 -0.02 -0.04 2.39 2.24 1pbaA12 GLN 70 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1pbaA12 GLN 70 HE22 -0.03 0.01 0.04 -0.04 7.69 7.66 1pbaA12 ASN 71 H -0.16 0.31 -0.63 -0.55 8.53 7.51 1pbaA12 ASN 71 HA -0.08 0.17 0.77 -0.75 4.76 4.87 1pbaA12 ASN 71 HB2 -0.13 -0.07 0.11 -0.04 2.88 2.75 1pbaA12 ASN 71 HB3 -0.28 -0.02 -0.03 -0.04 2.79 2.41 1pbaA12 ASN 71 HD21 -1.02 -0.07 -0.07 -0.04 7.03 5.82 1pbaA12 ASN 71 HD22 -0.95 -0.10 -0.23 -0.04 7.74 6.42 1pbaA12 GLU 72 H 0.02 0.62 -0.38 -0.55 8.60 8.31 1pbaA12 GLU 72 HA 0.21 0.07 0.49 -0.75 4.29 4.30 1pbaA12 GLU 72 HB2 0.03 -0.05 -0.09 -0.04 2.09 1.94 1pbaA12 GLU 72 HB3 0.05 -0.05 0.22 -0.04 1.99 2.17 1pbaA12 GLU 72 HG2 0.07 -0.03 0.13 -0.04 2.34 2.46 1pbaA12 GLU 72 HG3 0.04 0.17 0.08 -0.04 2.34 2.59 1pbaA12 LEU 73 H 0.14 0.42 -0.26 -0.55 8.37 8.13 1pbaA12 LEU 73 HA 0.10 0.06 0.54 -0.75 4.35 4.29 1pbaA12 LEU 73 HB2 0.10 0.07 0.05 -0.04 1.64 1.82 1pbaA12 LEU 73 HB3 0.24 -0.06 -0.13 -0.04 1.64 1.64 1pbaA12 LEU 73 HG 0.12 -0.24 0.08 -0.04 1.64 1.55 1pbaA12 LEU 73 HD13 0.06 0.04 -0.05 -0.04 0.93 0.94 1pbaA12 LEU 73 HD23 0.18 0.01 -0.09 -0.04 0.89 0.94 1pbaA12 GLN 74 H 0.13 0.02 0.12 -0.55 8.47 8.19 1pbaA12 GLN 74 HA 0.05 0.23 0.56 -0.75 4.36 4.44 1pbaA12 GLN 74 HB2 0.06 0.06 0.36 -0.04 2.15 2.59 1pbaA12 GLN 74 HB3 0.05 0.03 0.20 -0.04 2.02 2.26 1pbaA12 GLN 74 HG2 0.10 -0.02 0.19 -0.04 2.40 2.64 1pbaA12 GLN 74 HG3 0.07 -0.10 0.33 -0.04 2.39 2.65 1pbaA12 GLN 74 HE21 0.05 -0.06 0.15 -0.04 6.97 7.07 1pbaA12 GLN 74 HE22 0.04 0.03 0.07 -0.04 7.69 7.79 1pbaA12 TYR 75 H 0.15 0.68 -0.07 -0.55 8.29 8.50 1pbaA12 TYR 75 HA 0.08 0.06 1.00 -0.75 4.56 4.95 1pbaA12 TYR 75 HB2 0.14 0.02 -0.04 -0.04 3.06 3.13 1pbaA12 TYR 75 HB3 0.13 -0.08 -0.16 -0.04 2.98 2.82 1pbaA12 TYR 75 HD2 0.09 0.05 -0.26 -0.04 7.15 6.99 1pbaA12 TYR 75 HE2 0.06 0.02 -0.09 -0.04 6.85 6.80 1pbaA12 GLU 76 H 0.14 0.45 0.31 -0.55 8.60 8.95 1pbaA12 GLU 76 HA -0.10 0.14 0.86 -0.75 4.29 4.44 1pbaA12 GLU 76 HB2 -0.02 -0.02 -0.00 -0.04 2.09 2.02 1pbaA12 GLU 76 HB3 0.01 0.22 0.20 -0.04 1.99 2.38 1pbaA12 GLU 76 HG2 -0.02 0.02 -0.25 -0.04 2.34 2.04 1pbaA12 GLU 76 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.33 1pbaA12 VAL 77 H -0.02 0.18 0.21 -0.55 8.24 8.06 1pbaA12 VAL 77 HA 0.05 0.19 0.98 -0.75 4.13 4.60 1pbaA12 VAL 77 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 1pbaA12 VAL 77 HG13 0.09 0.04 0.08 -0.04 0.97 1.13 1pbaA12 VAL 77 HG23 0.23 0.01 -0.16 -0.04 0.95 0.99 1pbaA12 LEU 78 H -0.13 0.27 0.23 -0.55 8.37 8.19 1pbaA12 LEU 78 HA -0.05 0.31 0.92 -0.75 4.35 4.78 1pbaA12 LEU 78 HB2 -0.18 0.15 0.04 -0.04 1.64 1.61 1pbaA12 LEU 78 HB3 -0.08 -0.13 0.13 -0.04 1.64 1.52 1pbaA12 LEU 78 HG -0.07 -0.03 -0.58 -0.04 1.64 0.92 1pbaA12 LEU 78 HD13 -0.10 0.01 -0.19 -0.04 0.93 0.61 1pbaA12 LEU 78 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.83 1pbaA12 ILE 79 H -0.06 0.20 0.12 -0.55 8.25 7.96 1pbaA12 ILE 79 HA -0.03 0.05 0.42 -0.75 4.18 3.86 1pbaA12 ILE 79 HB -0.06 0.12 0.29 -0.04 1.89 2.19 1pbaA12 ILE 79 HG12 -0.14 -0.12 -0.17 -0.04 1.49 1.02 1pbaA12 ILE 79 HG13 -0.10 0.35 0.16 -0.04 1.21 1.58 1pbaA12 ILE 79 HG23 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1pbaA12 ILE 79 HD13 -0.05 -0.02 0.09 -0.04 0.88 0.86 1pbaA12 ASN 80 H -0.03 0.70 -0.29 -0.55 8.53 8.37 1pbaA12 ASN 80 HA 0.00 0.07 0.44 -0.75 4.76 4.52 1pbaA12 ASN 80 HB2 0.02 0.01 0.10 -0.04 2.88 2.97 1pbaA12 ASN 80 HB3 0.01 -0.03 0.00 -0.04 2.79 2.73 1pbaA12 ASN 80 HD21 0.04 -0.01 0.01 -0.04 7.03 7.02 1pbaA12 ASN 80 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 1pbaA12 ASN 81 H -0.01 0.07 -0.38 -0.55 8.53 7.66 1pbaA12 ASN 81 HA -0.00 0.28 0.62 -0.75 4.76 4.90 1pbaA12 ASN 81 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 1pbaA12 ASN 81 HB3 -0.00 0.03 -0.16 -0.04 2.79 2.63 1pbaA12 ASN 81 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1pbaA12 ASN 81 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65