============================================================================= 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. PHE 14 1.000 6.905 29.265 22.500 -99.200 -91.000 PHE 19 1.000 5.243 22.836 27.990 -99.200 -91.000 PHE 29 1.000 4.119 24.298 21.278 -99.200 -91.000 PHE 35 1.000 -2.385 36.956 15.718 -99.200 -91.000 HIS 37 0.900 3.683 34.567 18.257 -99.200 -91.000 PHE 41 1.000 9.963 20.941 20.002 -99.200 -91.000 PHE 70 1.000 3.942 22.116 15.033 -99.200 -91.000 TYR 80 0.840 11.948 16.377 23.211 -99.200 -91.000 PHE 82 1.000 9.109 25.101 23.618 -99.200 -91.000 TYR 83 0.840 14.536 28.547 17.871 -99.200 -91.000 HIS 87 0.900 7.624 37.141 17.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pncA1 ILE 1 HA -0.13 -0.14 0.24 -0.75 4.18 3.40 1pncA1 ILE 1 HB -0.12 -0.03 0.05 -0.04 1.89 1.74 1pncA1 ILE 1 HG12 -0.39 0.13 -0.25 -0.04 1.49 0.93 1pncA1 ILE 1 HG13 -0.19 -0.06 0.05 -0.04 1.21 0.97 1pncA1 ILE 1 HG23 -0.27 0.01 -0.09 -0.04 0.93 0.53 1pncA1 ILE 1 HD13 -0.43 -0.01 -0.06 -0.04 0.88 0.34 1pncA1 ASP 2 H -0.16 0.08 0.13 -0.55 8.40 7.91 1pncA1 ASP 2 HA -0.17 0.21 0.84 -0.75 4.63 4.76 1pncA1 ASP 2 HB2 -0.09 -0.05 0.13 -0.04 2.71 2.66 1pncA1 ASP 2 HB3 -0.08 0.02 -0.04 -0.04 2.70 2.56 1pncA1 VAL 3 H -0.20 0.78 0.33 -0.55 8.24 8.61 1pncA1 VAL 3 HA -0.10 0.32 0.86 -0.75 4.13 4.46 1pncA1 VAL 3 HB -0.35 -0.08 -0.06 -0.04 2.12 1.59 1pncA1 VAL 3 HG13 0.35 0.04 -0.30 -0.04 0.97 1.02 1pncA1 VAL 3 HG23 -0.65 0.00 -0.40 -0.04 0.95 -0.14 1pncA1 LEU 4 H 0.03 0.69 0.28 -0.55 8.37 8.83 1pncA1 LEU 4 HA 0.04 0.18 0.70 -0.75 4.35 4.52 1pncA1 LEU 4 HB2 0.03 -0.11 0.10 -0.04 1.64 1.62 1pncA1 LEU 4 HB3 0.03 0.17 -0.01 -0.04 1.64 1.78 1pncA1 LEU 4 HG 0.00 0.08 0.06 -0.04 1.64 1.74 1pncA1 LEU 4 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 1pncA1 LEU 4 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 1pncA1 LEU 5 H 0.03 0.64 0.22 -0.55 8.37 8.71 1pncA1 LEU 5 HA -0.35 0.11 0.79 -0.75 4.35 4.15 1pncA1 LEU 5 HB2 0.03 -0.12 -0.00 -0.04 1.64 1.51 1pncA1 LEU 5 HB3 -0.45 -0.02 -0.07 -0.04 1.64 1.06 1pncA1 LEU 5 HG 0.17 0.04 -0.34 -0.04 1.64 1.48 1pncA1 LEU 5 HD13 0.14 -0.02 -0.35 -0.04 0.93 0.65 1pncA1 LEU 5 HD23 0.07 0.02 -0.26 -0.04 0.89 0.68 1pncA1 GLY 6 H -0.25 0.61 0.09 -0.55 8.43 8.33 1pncA1 GLY 6 HA2 -0.10 -0.02 0.54 -0.51 4.01 3.93 1pncA1 GLY 6 HA3 0.04 0.36 0.77 -0.51 4.01 4.68 1pncA1 ALA 7 H -0.02 0.60 0.16 -0.55 8.40 8.59 1pncA1 ALA 7 HA 0.01 0.20 0.54 -0.75 4.34 4.34 1pncA1 ALA 7 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1pncA1 ASP 8 H 0.01 0.20 0.12 -0.55 8.40 8.19 1pncA1 ASP 8 HA 0.02 0.17 0.34 -0.75 4.63 4.40 1pncA1 ASP 8 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 1pncA1 ASP 8 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 1pncA1 ASP 9 H 0.01 -0.03 -0.49 -0.55 8.40 7.34 1pncA1 ASP 9 HA 0.00 0.24 0.71 -0.75 4.63 4.83 1pncA1 ASP 9 HB2 -0.00 0.06 0.14 -0.04 2.71 2.87 1pncA1 ASP 9 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 1pncA1 GLY 10 H -0.00 0.45 -0.40 -0.55 8.43 7.94 1pncA1 GLY 10 HA2 -0.02 0.06 0.20 -0.51 4.01 3.73 1pncA1 GLY 10 HA3 -0.03 0.12 0.45 -0.51 4.01 4.04 1pncA1 SER 11 H -0.01 -0.08 -0.38 -0.55 8.46 7.44 1pncA1 SER 11 HA -0.03 0.09 0.32 -0.75 4.49 4.12 1pncA1 SER 11 HB2 -0.01 -0.13 -0.05 -0.04 3.95 3.73 1pncA1 SER 11 HB3 -0.01 0.11 -0.12 -0.04 3.93 3.87 1pncA1 LEU 12 H -0.05 0.17 0.09 -0.55 8.37 8.04 1pncA1 LEU 12 HA -0.10 0.13 0.62 -0.75 4.35 4.24 1pncA1 LEU 12 HB2 -0.08 0.01 0.20 -0.04 1.64 1.72 1pncA1 LEU 12 HB3 -0.19 -0.01 0.10 -0.04 1.64 1.50 1pncA1 LEU 12 HG -0.14 0.00 0.07 -0.04 1.64 1.54 1pncA1 LEU 12 HD13 -0.25 -0.01 0.06 -0.04 0.93 0.69 1pncA1 LEU 12 HD23 -0.36 0.02 -0.01 -0.04 0.89 0.50 1pncA1 ALA 13 H -0.11 0.32 0.19 -0.55 8.40 8.25 1pncA1 ALA 13 HA 0.01 0.13 0.63 -0.75 4.34 4.36 1pncA1 ALA 13 HB3 0.03 0.03 -0.23 -0.04 1.41 1.20 1pncA1 PHE 14 H 0.28 0.24 0.13 -0.55 8.34 8.43 1pncA1 PHE 14 HA 0.11 0.32 0.65 -0.75 4.62 4.94 1pncA1 PHE 14 HB2 0.24 -0.00 0.02 -0.04 3.15 3.36 1pncA1 PHE 14 HB3 0.35 0.19 -0.14 -0.04 3.06 3.42 1pncA1 PHE 14 HD2 0.28 0.07 -0.23 -0.04 7.28 7.35 1pncA1 PHE 14 HE2 -0.04 0.03 -0.32 -0.04 7.38 7.01 1pncA1 PHE 14 HZ -0.02 0.04 -0.28 -0.04 7.32 7.01 1pncA1 VAL 15 H 0.18 0.55 0.12 -0.55 8.24 8.54 1pncA1 VAL 15 HA 0.12 0.03 0.76 -0.75 4.13 4.29 1pncA1 VAL 15 HB 0.04 -0.02 0.15 -0.04 2.12 2.26 1pncA1 VAL 15 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.90 1pncA1 VAL 15 HG23 0.04 0.00 -0.37 -0.04 0.95 0.58 1pncA1 PRO 16 HA 0.11 0.04 0.35 -0.51 4.44 4.43 1pncA1 PRO 16 HB2 0.21 0.08 -0.03 -0.04 2.28 2.49 1pncA1 PRO 16 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 1pncA1 PRO 16 HG2 -0.28 0.02 -0.18 -0.04 2.03 1.55 1pncA1 PRO 16 HG3 -0.11 0.04 0.04 -0.04 2.03 1.95 1pncA1 PRO 16 HD2 -0.19 0.21 0.41 -0.04 3.68 4.07 1pncA1 PRO 16 HD3 -0.08 0.09 0.26 -0.04 3.65 3.88 1pncA1 SER 17 H 0.19 0.06 0.16 -0.55 8.46 8.33 1pncA1 SER 17 HA 0.37 0.13 0.69 -0.75 4.49 4.93 1pncA1 SER 17 HB2 0.10 0.13 0.31 -0.04 3.95 4.44 1pncA1 SER 17 HB3 0.22 0.17 0.19 -0.04 3.93 4.46 1pncA1 GLU 18 H 0.21 0.06 0.13 -0.55 8.60 8.45 1pncA1 GLU 18 HA -0.06 0.44 1.06 -0.75 4.29 4.97 1pncA1 GLU 18 HB2 0.06 -0.07 0.15 -0.04 2.09 2.19 1pncA1 GLU 18 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 1pncA1 GLU 18 HG2 -0.06 0.08 0.07 -0.04 2.34 2.38 1pncA1 GLU 18 HG3 -0.00 -0.07 -0.14 -0.04 2.34 2.09 1pncA1 PHE 19 H -0.34 0.56 0.35 -0.55 8.34 8.35 1pncA1 PHE 19 HA 0.04 0.07 0.61 -0.75 4.62 4.58 1pncA1 PHE 19 HB2 0.02 0.06 0.04 -0.04 3.15 3.24 1pncA1 PHE 19 HB3 0.04 0.08 -0.08 -0.04 3.06 3.07 1pncA1 PHE 19 HD2 0.06 -0.05 -0.64 -0.04 7.28 6.60 1pncA1 PHE 19 HE2 0.12 0.06 -0.28 -0.04 7.38 7.25 1pncA1 PHE 19 HZ -0.06 -0.01 -0.23 -0.04 7.32 6.98 1pncA1 SER 20 H 0.19 0.22 0.22 -0.55 8.46 8.55 1pncA1 SER 20 HA 0.03 0.28 1.03 -0.75 4.49 5.08 1pncA1 SER 20 HB2 0.06 -0.04 0.09 -0.04 3.95 4.03 1pncA1 SER 20 HB3 0.05 0.06 0.07 -0.04 3.93 4.07 1pncA1 ILE 21 H 0.06 0.67 0.41 -0.55 8.25 8.84 1pncA1 ILE 21 HA 0.06 0.13 0.76 -0.75 4.18 4.38 1pncA1 ILE 21 HB 0.04 0.00 0.14 -0.04 1.89 2.03 1pncA1 ILE 21 HG12 0.04 -0.06 -0.16 -0.04 1.49 1.27 1pncA1 ILE 21 HG13 0.01 0.07 -0.36 -0.04 1.21 0.88 1pncA1 ILE 21 HG23 0.22 0.01 -0.30 -0.04 0.93 0.82 1pncA1 ILE 21 HD13 -0.00 0.02 -0.12 -0.04 0.88 0.74 1pncA1 SER 22 H 0.02 0.16 0.20 -0.55 8.46 8.29 1pncA1 SER 22 HA 0.02 0.28 0.83 -0.75 4.49 4.87 1pncA1 SER 22 HB2 0.01 -0.04 0.09 -0.04 3.95 3.97 1pncA1 SER 22 HB3 0.01 0.08 0.12 -0.04 3.93 4.09 1pncA1 PRO 23 HA -0.01 0.23 0.50 -0.51 4.44 4.65 1pncA1 PRO 23 HB2 0.00 -0.05 0.08 -0.04 2.28 2.27 1pncA1 PRO 23 HB3 0.01 0.13 0.19 -0.04 2.02 2.31 1pncA1 PRO 23 HG2 0.01 -0.04 0.09 -0.04 2.03 2.05 1pncA1 PRO 23 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 1pncA1 PRO 23 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 1pncA1 PRO 23 HD3 0.02 0.41 0.21 -0.04 3.65 4.24 1pncA1 GLY 24 H -0.03 0.61 0.26 -0.55 8.43 8.73 1pncA1 GLY 24 HA2 -0.03 -0.04 0.23 -0.51 4.01 3.65 1pncA1 GLY 24 HA3 -0.02 0.05 0.41 -0.51 4.01 3.94 1pncA1 GLU 25 H -0.02 0.41 -0.40 -0.55 8.60 8.03 1pncA1 GLU 25 HA -0.03 -0.01 0.48 -0.75 4.29 3.98 1pncA1 GLU 25 HB2 -0.01 -0.07 0.09 -0.04 2.09 2.05 1pncA1 GLU 25 HB3 -0.01 0.10 0.19 -0.04 1.99 2.24 1pncA1 GLU 25 HG2 -0.02 0.21 -0.20 -0.04 2.34 2.29 1pncA1 GLU 25 HG3 -0.03 0.00 0.05 -0.04 2.34 2.33 1pncA1 LYS 26 H -0.04 0.06 0.20 -0.55 8.42 8.09 1pncA1 LYS 26 HA -0.07 0.01 0.38 -0.75 4.32 3.90 1pncA1 LYS 26 HB2 -0.08 -0.03 -0.10 -0.04 1.87 1.62 1pncA1 LYS 26 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.73 1pncA1 LYS 26 HG2 -0.06 -0.02 0.08 -0.04 1.46 1.42 1pncA1 LYS 26 HG3 -0.08 0.09 -0.25 -0.04 1.46 1.17 1pncA1 LYS 26 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 1pncA1 LYS 26 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 1pncA1 LYS 26 HE2 -0.07 0.02 -0.15 -0.04 2.99 2.75 1pncA1 LYS 26 HE3 -0.06 -0.01 -0.08 -0.04 2.99 2.80 1pncA1 ILE 27 H -0.09 0.38 0.26 -0.55 8.25 8.26 1pncA1 ILE 27 HA -0.22 0.41 0.84 -0.75 4.18 4.45 1pncA1 ILE 27 HB -0.10 -0.05 0.16 -0.04 1.89 1.87 1pncA1 ILE 27 HG12 0.04 0.00 -0.13 -0.04 1.49 1.36 1pncA1 ILE 27 HG13 -0.02 0.11 -0.02 -0.04 1.21 1.24 1pncA1 ILE 27 HG23 -0.81 -0.02 -0.21 -0.04 0.93 -0.16 1pncA1 ILE 27 HD13 0.14 -0.04 -0.13 -0.04 0.88 0.82 1pncA1 VAL 28 H -0.27 0.87 0.25 -0.55 8.24 8.53 1pncA1 VAL 28 HA -0.08 0.16 1.00 -0.75 4.13 4.45 1pncA1 VAL 28 HB -0.10 -0.00 0.09 -0.04 2.12 2.06 1pncA1 VAL 28 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 1pncA1 VAL 28 HG23 -0.08 -0.01 -0.21 -0.04 0.95 0.60 1pncA1 PHE 29 H 0.18 0.79 0.24 -0.55 8.34 9.00 1pncA1 PHE 29 HA 0.07 0.25 0.73 -0.75 4.62 4.92 1pncA1 PHE 29 HB2 0.21 -0.01 0.19 -0.04 3.15 3.50 1pncA1 PHE 29 HB3 0.16 -0.04 -0.10 -0.04 3.06 3.03 1pncA1 PHE 29 HD2 0.27 0.11 -0.13 -0.04 7.28 7.49 1pncA1 PHE 29 HE2 -0.16 0.02 -0.17 -0.04 7.38 7.03 1pncA1 PHE 29 HZ -0.61 -0.01 -0.19 -0.04 7.32 6.47 1pncA1 LYS 30 H 0.11 0.82 0.31 -0.55 8.42 9.11 1pncA1 LYS 30 HA 0.08 0.21 0.88 -0.75 4.32 4.74 1pncA1 LYS 30 HB2 0.02 -0.02 -0.22 -0.04 1.87 1.61 1pncA1 LYS 30 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 1pncA1 LYS 30 HG2 0.02 0.12 -0.37 -0.04 1.46 1.18 1pncA1 LYS 30 HG3 0.01 0.08 -0.19 -0.04 1.46 1.31 1pncA1 LYS 30 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.51 1pncA1 LYS 30 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 1pncA1 LYS 30 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1pncA1 LYS 30 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1pncA1 ASN 31 H 0.05 0.78 0.23 -0.55 8.53 9.04 1pncA1 ASN 31 HA 0.17 0.01 0.42 -0.75 4.76 4.61 1pncA1 ASN 31 HB2 -0.06 0.17 0.25 -0.04 2.88 3.20 1pncA1 ASN 31 HB3 -0.26 -0.12 -0.07 -0.04 2.79 2.30 1pncA1 ASN 31 HD21 0.06 0.30 -0.39 -0.04 7.03 6.96 1pncA1 ASN 31 HD22 -0.20 0.17 -0.38 -0.04 7.74 7.29 1pncA1 ASN 32 H 0.24 0.51 0.36 -0.55 8.53 9.09 1pncA1 ASN 32 HA 0.10 0.10 0.96 -0.75 4.76 5.17 1pncA1 ASN 32 HB2 0.06 -0.02 -0.09 -0.04 2.88 2.79 1pncA1 ASN 32 HB3 0.07 0.31 -0.05 -0.04 2.79 3.09 1pncA1 ASN 32 HD21 0.04 -0.19 -0.30 -0.04 7.03 6.53 1pncA1 ASN 32 HD22 0.04 0.53 -0.20 -0.04 7.74 8.07 1pncA1 ALA 33 H 0.25 0.60 0.37 -0.55 8.40 9.07 1pncA1 ALA 33 HA 0.12 0.08 0.72 -0.75 4.34 4.50 1pncA1 ALA 33 HB3 0.04 0.01 -0.13 -0.04 1.41 1.30 1pncA1 GLY 34 H -0.37 0.15 0.12 -0.55 8.43 7.78 1pncA1 GLY 34 HA2 -0.30 0.04 0.32 -0.51 4.01 3.56 1pncA1 GLY 34 HA3 -0.15 0.10 0.41 -0.51 4.01 3.86 1pncA1 PHE 35 H -0.78 -0.09 -0.38 -0.55 8.34 6.54 1pncA1 PHE 35 HA -0.75 0.04 -0.01 -0.75 4.62 3.15 1pncA1 PHE 35 HB2 -0.06 0.10 -0.11 -0.04 3.15 3.04 1pncA1 PHE 35 HB3 0.04 -0.04 -0.16 -0.04 3.06 2.85 1pncA1 PHE 35 HD2 0.02 0.08 -0.39 -0.04 7.28 6.95 1pncA1 PHE 35 HE2 0.01 0.15 -0.13 -0.04 7.38 7.37 1pncA1 PHE 35 HZ 0.00 0.01 -0.02 -0.04 7.32 7.28 1pncA1 PRO 36 HA 0.12 0.23 0.47 -0.51 4.44 4.75 1pncA1 PRO 36 HB2 -0.01 -0.01 -0.08 -0.04 2.28 2.14 1pncA1 PRO 36 HB3 0.03 0.00 -0.08 -0.04 2.02 1.94 1pncA1 PRO 36 HG2 0.02 -0.01 0.05 -0.04 2.03 2.04 1pncA1 PRO 36 HG3 0.09 0.04 0.07 -0.04 2.03 2.18 1pncA1 PRO 36 HD2 -0.02 0.06 0.18 -0.04 3.68 3.85 1pncA1 PRO 36 HD3 0.02 0.15 0.43 -0.04 3.65 4.20 1pncA1 HIS 37 H 0.11 0.46 0.30 -0.55 8.41 8.74 1pncA1 HIS 37 HA 0.04 0.14 0.71 -0.75 4.63 4.76 1pncA1 HIS 37 HB2 0.05 -0.04 -0.08 -0.04 3.26 3.15 1pncA1 HIS 37 HB3 -0.01 0.03 0.02 -0.04 3.20 3.20 1pncA1 HIS 37 HD2 0.16 -0.12 -0.19 -0.04 6.97 6.78 1pncA1 HIS 37 HE1 -0.23 -0.04 -0.13 -0.04 7.75 7.30 1pncA1 ASN 38 H 0.09 0.26 0.23 -0.55 8.53 8.56 1pncA1 ASN 38 HA -0.07 0.10 0.49 -0.75 4.76 4.53 1pncA1 ASN 38 HB2 -0.17 -0.06 0.05 -0.04 2.88 2.66 1pncA1 ASN 38 HB3 -0.07 0.28 0.04 -0.04 2.79 2.99 1pncA1 ASN 38 HD21 -0.04 -0.03 0.05 -0.04 7.03 6.96 1pncA1 ASN 38 HD22 -0.06 0.56 -0.09 -0.04 7.74 8.11 1pncA1 ILE 39 H -0.34 0.25 0.07 -0.55 8.25 7.68 1pncA1 ILE 39 HA -0.18 0.23 0.77 -0.75 4.18 4.25 1pncA1 ILE 39 HB -0.68 -0.01 0.05 -0.04 1.89 1.22 1pncA1 ILE 39 HG12 -1.50 0.05 -0.17 -0.04 1.49 -0.17 1pncA1 ILE 39 HG13 -0.07 0.13 -0.35 -0.04 1.21 0.88 1pncA1 ILE 39 HG23 -1.25 0.01 -0.22 -0.04 0.93 -0.57 1pncA1 ILE 39 HD13 -0.09 -0.04 -0.25 -0.04 0.88 0.46 1pncA1 VAL 40 H -0.44 0.77 0.27 -0.55 8.24 8.29 1pncA1 VAL 40 HA -0.26 0.14 0.85 -0.75 4.13 4.10 1pncA1 VAL 40 HB -1.13 0.00 0.05 -0.04 2.12 1.00 1pncA1 VAL 40 HG13 -0.19 0.01 -0.19 -0.04 0.97 0.56 1pncA1 VAL 40 HG23 -0.22 0.00 -0.35 -0.04 0.95 0.34 1pncA1 PHE 41 H 0.08 0.18 0.12 -0.55 8.34 8.17 1pncA1 PHE 41 HA 0.09 0.21 0.77 -0.75 4.62 4.93 1pncA1 PHE 41 HB2 0.07 -0.06 -0.01 -0.04 3.15 3.11 1pncA1 PHE 41 HB3 0.14 0.09 -0.11 -0.04 3.06 3.14 1pncA1 PHE 41 HD2 0.15 0.01 -0.25 -0.04 7.28 7.15 1pncA1 PHE 41 HE2 0.10 0.12 -0.14 -0.04 7.38 7.42 1pncA1 PHE 41 HZ -0.05 0.02 -0.17 -0.04 7.32 7.08 1pncA1 ASP 42 H 0.24 0.75 0.27 -0.55 8.40 9.11 1pncA1 ASP 42 HA 0.25 0.01 0.50 -0.75 4.63 4.64 1pncA1 ASP 42 HB2 0.29 0.06 -0.00 -0.04 2.71 3.02 1pncA1 ASP 42 HB3 0.16 0.07 0.15 -0.04 2.70 3.04 1pncA1 GLU 43 H 0.12 0.21 0.19 -0.55 8.60 8.59 1pncA1 GLU 43 HA 0.08 0.09 0.25 -0.75 4.29 3.96 1pncA1 GLU 43 HB2 0.04 0.04 0.13 -0.04 2.09 2.26 1pncA1 GLU 43 HB3 0.07 0.02 0.15 -0.04 1.99 2.19 1pncA1 GLU 43 HG2 0.07 -0.06 0.08 -0.04 2.34 2.39 1pncA1 GLU 43 HG3 0.04 0.06 -0.16 -0.04 2.34 2.24 1pncA1 ASP 44 H 0.06 0.00 -0.44 -0.55 8.40 7.48 1pncA1 ASP 44 HA 0.01 0.19 0.61 -0.75 4.63 4.69 1pncA1 ASP 44 HB2 0.02 -0.01 -0.04 -0.04 2.71 2.64 1pncA1 ASP 44 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 1pncA1 SER 45 H 0.06 0.46 -0.34 -0.55 8.46 8.09 1pncA1 SER 45 HA 0.00 0.19 0.79 -0.75 4.49 4.72 1pncA1 SER 45 HB2 0.07 -0.02 0.14 -0.04 3.95 4.09 1pncA1 SER 45 HB3 0.03 -0.03 0.21 -0.04 3.93 4.10 1pncA1 ILE 46 H -0.04 0.32 -0.11 -0.55 8.25 7.87 1pncA1 ILE 46 HA -0.29 0.38 0.76 -0.75 4.18 4.27 1pncA1 ILE 46 HB -0.39 -0.01 0.02 -0.04 1.89 1.47 1pncA1 ILE 46 HG12 0.01 -0.03 -0.15 -0.04 1.49 1.28 1pncA1 ILE 46 HG13 -0.08 0.19 -0.38 -0.04 1.21 0.90 1pncA1 ILE 46 HG23 0.20 -0.00 -0.21 -0.04 0.93 0.88 1pncA1 ILE 46 HD13 0.03 -0.04 -0.23 -0.04 0.88 0.60 1pncA1 PRO 47 HA -0.15 0.04 0.43 -0.51 4.44 4.25 1pncA1 PRO 47 HB2 -0.17 -0.10 0.05 -0.04 2.28 2.02 1pncA1 PRO 47 HB3 -0.12 0.12 0.09 -0.04 2.02 2.06 1pncA1 PRO 47 HG2 -0.45 0.14 -0.32 -0.04 2.03 1.36 1pncA1 PRO 47 HG3 -0.32 -0.02 -0.06 -0.04 2.03 1.58 1pncA1 PRO 47 HD2 -1.01 0.02 0.05 -0.04 3.68 2.70 1pncA1 PRO 47 HD3 -1.35 0.30 -0.02 -0.04 3.65 2.55 1pncA1 SER 48 H -0.07 0.12 0.23 -0.55 8.46 8.20 1pncA1 SER 48 HA -0.04 0.18 0.39 -0.75 4.49 4.27 1pncA1 SER 48 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.95 1pncA1 SER 48 HB3 -0.02 0.02 0.09 -0.04 3.93 3.97 1pncA1 GLY 49 H -0.04 0.01 -0.31 -0.55 8.43 7.54 1pncA1 GLY 49 HA2 -0.01 0.19 0.73 -0.51 4.01 4.40 1pncA1 GLY 49 HA3 -0.01 -0.04 0.27 -0.51 4.01 3.72 1pncA1 VAL 50 H -0.04 0.43 -0.22 -0.55 8.24 7.85 1pncA1 VAL 50 HA -0.00 -0.03 0.46 -0.75 4.13 3.81 1pncA1 VAL 50 HB -0.07 0.24 0.00 -0.04 2.12 2.25 1pncA1 VAL 50 HG13 0.05 -0.03 -0.29 -0.04 0.97 0.66 1pncA1 VAL 50 HG23 -0.02 -0.04 -0.02 -0.04 0.95 0.83 1pncA1 ASP 51 H 0.01 0.14 0.13 -0.55 8.40 8.13 1pncA1 ASP 51 HA 0.01 0.14 0.64 -0.75 4.63 4.68 1pncA1 ASP 51 HB2 0.01 0.12 0.12 -0.04 2.71 2.92 1pncA1 ASP 51 HB3 0.01 -0.01 0.23 -0.04 2.70 2.89 1pncA1 ALA 52 H 0.03 0.32 0.13 -0.55 8.40 8.33 1pncA1 ALA 52 HA 0.04 0.10 0.25 -0.75 4.34 3.98 1pncA1 ALA 52 HB3 0.08 0.05 0.03 -0.04 1.41 1.54 1pncA1 SER 53 H 0.04 0.07 -0.33 -0.55 8.46 7.69 1pncA1 SER 53 HA 0.05 0.13 0.34 -0.75 4.49 4.25 1pncA1 SER 53 HB2 0.03 0.05 0.07 -0.04 3.95 4.06 1pncA1 SER 53 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 1pncA1 LYS 54 H 0.03 0.35 -0.32 -0.55 8.42 7.94 1pncA1 LYS 54 HA 0.04 0.10 0.53 -0.75 4.32 4.24 1pncA1 LYS 54 HB2 0.01 0.10 0.09 -0.04 1.87 2.03 1pncA1 LYS 54 HB3 0.01 0.00 0.12 -0.04 1.79 1.89 1pncA1 LYS 54 HG2 0.02 0.02 0.03 -0.04 1.46 1.48 1pncA1 LYS 54 HG3 0.02 -0.09 0.06 -0.04 1.46 1.41 1pncA1 LYS 54 HD2 0.01 -0.04 0.07 -0.04 1.69 1.69 1pncA1 LYS 54 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 1pncA1 LYS 54 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1pncA1 LYS 54 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1pncA1 ILE 55 H 0.05 0.22 -0.36 -0.55 8.25 7.62 1pncA1 ILE 55 HA 0.08 0.19 0.82 -0.75 4.18 4.52 1pncA1 ILE 55 HB -0.27 -0.01 0.01 -0.04 1.89 1.58 1pncA1 ILE 55 HG12 -0.06 -0.00 -0.04 -0.04 1.49 1.35 1pncA1 ILE 55 HG13 -0.14 0.06 -0.23 -0.04 1.21 0.85 1pncA1 ILE 55 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.58 1pncA1 ILE 55 HD13 -0.49 -0.03 -0.15 -0.04 0.88 0.17 1pncA1 SER 56 H 0.16 0.20 0.05 -0.55 8.46 8.32 1pncA1 SER 56 HA 0.20 0.13 0.84 -0.75 4.49 4.91 1pncA1 SER 56 HB2 0.30 0.00 0.03 -0.04 3.95 4.24 1pncA1 SER 56 HB2 0.30 0.00 0.03 -0.04 3.95 4.24 1pncA1 SER 56 HB3 0.09 0.00 -0.01 -0.04 3.93 3.97 1pncA1 SER 56 HB3 0.09 0.00 -0.01 -0.04 3.93 3.97 1pncA1 MET 57 H -0.36 0.55 0.38 -0.55 8.47 8.49 1pncA1 MET 57 HA -0.18 0.07 0.68 -0.75 4.52 4.34 1pncA1 MET 57 HB2 -0.37 0.01 0.07 -0.04 2.15 1.81 1pncA1 MET 57 HB3 -0.24 -0.03 0.08 -0.04 2.03 1.80 1pncA1 MET 57 HG2 -0.74 0.02 -0.01 -0.04 2.63 1.86 1pncA1 MET 57 HG3 -1.71 0.07 0.06 -0.04 2.56 0.94 1pncA1 MET 57 HE3 -0.11 0.05 -0.24 -0.04 2.10 1.76 1pncA1 SER 58 H -0.07 0.07 0.17 -0.55 8.46 8.07 1pncA1 SER 58 HA -0.03 0.17 0.58 -0.75 4.49 4.45 1pncA1 SER 58 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.03 1pncA1 SER 58 HB3 -0.01 0.12 0.13 -0.04 3.93 4.13 1pncA1 GLU 59 H -0.01 0.15 0.14 -0.55 8.60 8.33 1pncA1 GLU 59 HA -0.03 0.10 0.32 -0.75 4.29 3.93 1pncA1 GLU 59 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 1pncA1 GLU 59 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 1pncA1 GLU 59 HG2 0.10 0.01 -0.01 -0.04 2.34 2.40 1pncA1 GLU 59 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 1pncA1 GLU 60 H -0.02 -0.07 -0.27 -0.55 8.60 7.70 1pncA1 GLU 60 HA -0.01 0.16 0.46 -0.75 4.29 4.14 1pncA1 GLU 60 HB2 -0.01 -0.05 0.00 -0.04 2.09 1.99 1pncA1 GLU 60 HB3 -0.01 0.05 0.00 -0.04 1.99 2.00 1pncA1 GLU 60 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 1pncA1 GLU 60 HG3 -0.00 0.07 -0.06 -0.04 2.34 2.31 1pncA1 ASP 61 H -0.04 -0.08 -0.29 -0.55 8.40 7.44 1pncA1 ASP 61 HA -0.02 0.03 0.41 -0.75 4.63 4.30 1pncA1 ASP 61 HB2 -0.09 0.09 0.10 -0.04 2.71 2.77 1pncA1 ASP 61 HB3 -0.06 0.07 -0.03 -0.04 2.70 2.64 1pncA1 LEU 62 H -0.01 0.16 0.19 -0.55 8.37 8.16 1pncA1 LEU 62 HA -0.02 0.19 0.67 -0.75 4.35 4.43 1pncA1 LEU 62 HB2 -0.00 -0.05 -0.06 -0.04 1.64 1.49 1pncA1 LEU 62 HB3 0.01 0.01 -0.20 -0.04 1.64 1.41 1pncA1 LEU 62 HG -0.02 0.16 -0.68 -0.04 1.64 1.05 1pncA1 LEU 62 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1pncA1 LEU 62 HD23 -0.03 -0.00 -0.24 -0.04 0.89 0.57 1pncA1 LEU 63 H 0.03 0.81 0.30 -0.55 8.37 8.95 1pncA1 LEU 63 HA 0.03 0.05 0.80 -0.75 4.35 4.47 1pncA1 LEU 63 HB2 0.09 -0.01 0.13 -0.04 1.64 1.81 1pncA1 LEU 63 HB3 0.04 -0.00 -0.03 -0.04 1.64 1.61 1pncA1 LEU 63 HG 0.03 0.01 -0.06 -0.04 1.64 1.59 1pncA1 LEU 63 HD13 0.14 0.00 -0.27 -0.04 0.93 0.76 1pncA1 LEU 63 HD23 0.10 0.01 -0.19 -0.04 0.89 0.77 1pncA1 ASN 64 H 0.00 0.16 0.13 -0.55 8.53 8.28 1pncA1 ASN 64 HA 0.06 0.12 0.55 -0.75 4.76 4.73 1pncA1 ASN 64 HB2 0.00 -0.01 0.02 -0.04 2.88 2.85 1pncA1 ASN 64 HB3 0.03 0.02 -0.01 -0.04 2.79 2.79 1pncA1 ASN 64 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1pncA1 ASN 64 HD22 0.01 -0.02 0.00 -0.04 7.74 7.70 1pncA1 ALA 65 H -0.09 0.04 0.04 -0.55 8.40 7.84 1pncA1 ALA 65 HA -0.27 0.22 0.88 -0.75 4.34 4.42 1pncA1 ALA 65 HB3 -0.10 0.02 -0.01 -0.04 1.41 1.28 1pncA1 LYS 66 H -0.54 0.14 0.10 -0.55 8.42 7.57 1pncA1 LYS 66 HA -0.65 0.06 0.29 -0.75 4.32 3.27 1pncA1 LYS 66 HB2 -0.28 -0.01 0.08 -0.04 1.87 1.62 1pncA1 LYS 66 HB3 -0.14 -0.03 0.08 -0.04 1.79 1.66 1pncA1 LYS 66 HG2 -0.04 0.02 -0.07 -0.04 1.46 1.33 1pncA1 LYS 66 HG3 0.04 0.13 0.00 -0.04 1.46 1.59 1pncA1 LYS 66 HD2 0.18 -0.05 0.03 -0.04 1.69 1.81 1pncA1 LYS 66 HD3 0.04 -0.07 -0.00 -0.04 1.68 1.61 1pncA1 LYS 66 HE2 0.15 0.07 0.09 -0.04 2.99 3.25 1pncA1 LYS 66 HE3 0.07 -0.08 0.03 -0.04 2.99 2.96 1pncA1 GLY 67 H -0.12 0.64 0.26 -0.55 8.43 8.65 1pncA1 GLY 67 HA2 -0.03 0.05 0.34 -0.51 4.01 3.85 1pncA1 GLY 67 HA3 -0.05 0.08 0.57 -0.51 4.01 4.09 1pncA1 GLU 68 H -0.12 0.40 -0.36 -0.55 8.60 7.98 1pncA1 GLU 68 HA -0.01 0.07 0.54 -0.75 4.29 4.13 1pncA1 GLU 68 HB2 -0.06 -0.05 0.09 -0.04 2.09 2.03 1pncA1 GLU 68 HB3 -0.04 0.02 0.11 -0.04 1.99 2.03 1pncA1 GLU 68 HG2 0.04 0.11 -0.07 -0.04 2.34 2.38 1pncA1 GLU 68 HG3 0.01 0.03 0.13 -0.04 2.34 2.47 1pncA1 THR 69 H 0.03 0.13 0.23 -0.55 8.28 8.13 1pncA1 THR 69 HA 0.12 0.36 1.05 -0.75 4.39 5.16 1pncA1 THR 69 HB 0.07 0.02 -0.10 -0.04 4.32 4.26 1pncA1 THR 69 HG23 0.02 0.04 -0.24 -0.04 1.22 1.00 1pncA1 PHE 70 H 0.26 0.70 0.27 -0.55 8.34 9.02 1pncA1 PHE 70 HA 0.07 0.07 0.76 -0.75 4.62 4.76 1pncA1 PHE 70 HB2 0.05 -0.03 -0.04 -0.04 3.15 3.09 1pncA1 PHE 70 HB3 0.11 -0.03 0.09 -0.04 3.06 3.20 1pncA1 PHE 70 HD2 0.07 -0.04 -0.07 -0.04 7.28 7.19 1pncA1 PHE 70 HE2 0.09 0.08 -0.13 -0.04 7.38 7.37 1pncA1 PHE 70 HZ 0.07 0.02 -0.50 -0.04 7.32 6.86 1pncA1 GLU 71 H -0.37 0.18 0.13 -0.55 8.60 7.99 1pncA1 GLU 71 HA -0.13 0.41 1.12 -0.75 4.29 4.94 1pncA1 GLU 71 HB2 -0.10 -0.04 -0.01 -0.04 2.09 1.90 1pncA1 GLU 71 HB3 -0.17 -0.04 0.09 -0.04 1.99 1.83 1pncA1 GLU 71 HG2 -0.13 -0.01 -0.28 -0.04 2.34 1.88 1pncA1 GLU 71 HG3 -0.10 0.08 -0.09 -0.04 2.34 2.19 1pncA1 VAL 72 H -0.11 0.66 0.35 -0.55 8.24 8.58 1pncA1 VAL 72 HA -0.16 0.08 0.67 -0.75 4.13 3.96 1pncA1 VAL 72 HB -0.24 0.06 -0.21 -0.04 2.12 1.69 1pncA1 VAL 72 HG13 0.36 0.01 -0.13 -0.04 0.97 1.17 1pncA1 VAL 72 HG23 0.00 0.02 0.00 -0.04 0.95 0.94 1pncA1 ALA 73 H -0.07 0.23 0.15 -0.55 8.40 8.17 1pncA1 ALA 73 HA -0.06 0.38 0.86 -0.75 4.34 4.76 1pncA1 ALA 73 HB3 -0.05 -0.03 -0.18 -0.04 1.41 1.11 1pncA1 LEU 74 H -0.09 0.35 0.09 -0.55 8.37 8.16 1pncA1 LEU 74 HA -0.15 0.11 0.81 -0.75 4.35 4.37 1pncA1 LEU 74 HB2 -0.26 0.04 -0.05 -0.04 1.64 1.33 1pncA1 LEU 74 HB3 -0.53 0.03 -0.08 -0.04 1.64 1.02 1pncA1 LEU 74 HG -0.22 0.05 -0.21 -0.04 1.64 1.23 1pncA1 LEU 74 HD13 -0.89 0.01 -0.15 -0.04 0.93 -0.14 1pncA1 LEU 74 HD23 -0.50 0.03 -0.22 -0.04 0.89 0.16 1pncA1 SER 75 H -0.02 0.09 0.11 -0.55 8.46 8.10 1pncA1 SER 75 HA -0.01 0.05 0.66 -0.75 4.49 4.44 1pncA1 SER 75 HB2 0.02 -0.09 0.13 -0.04 3.95 3.97 1pncA1 SER 75 HB3 0.01 0.03 -0.05 -0.04 3.93 3.87 1pncA1 ASN 76 H 0.08 -0.00 0.10 -0.55 8.53 8.16 1pncA1 ASN 76 HA 0.05 0.01 0.46 -0.75 4.76 4.53 1pncA1 ASN 76 HB2 0.11 -0.01 0.06 -0.04 2.88 3.00 1pncA1 ASN 76 HB3 0.03 0.08 0.02 -0.04 2.79 2.88 1pncA1 ASN 76 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 1pncA1 ASN 76 HD22 0.00 0.01 -0.02 -0.04 7.74 7.70 1pncA1 LYS 77 H 0.05 0.04 0.20 -0.55 8.42 8.15 1pncA1 LYS 77 HA 0.10 0.15 0.46 -0.75 4.32 4.28 1pncA1 LYS 77 HB2 0.03 -0.08 0.14 -0.04 1.87 1.91 1pncA1 LYS 77 HB3 0.04 0.04 0.09 -0.04 1.79 1.91 1pncA1 LYS 77 HG2 0.04 0.08 -0.13 -0.04 1.46 1.40 1pncA1 LYS 77 HG3 0.03 0.01 0.07 -0.04 1.46 1.53 1pncA1 LYS 77 HD2 0.02 -0.03 0.04 -0.04 1.69 1.67 1pncA1 LYS 77 HD3 0.02 -0.08 0.04 -0.04 1.68 1.62 1pncA1 LYS 77 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1pncA1 LYS 77 HE3 0.02 0.13 0.02 -0.04 2.99 3.12 1pncA1 GLY 78 H 0.10 0.63 0.40 -0.55 8.43 9.02 1pncA1 GLY 78 HA2 0.02 -0.02 0.33 -0.51 4.01 3.82 1pncA1 GLY 78 HA3 -0.04 0.13 0.77 -0.51 4.01 4.37 1pncA1 GLU 79 H -0.02 0.11 0.14 -0.55 8.60 8.28 1pncA1 GLU 79 HA 0.13 0.17 0.84 -0.75 4.29 4.67 1pncA1 GLU 79 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 1pncA1 GLU 79 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 1pncA1 GLU 79 HB3 0.03 0.00 -0.08 -0.04 1.99 1.90 1pncA1 GLU 79 HB3 0.03 0.00 -0.08 -0.04 1.99 1.90 1pncA1 GLU 79 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 1pncA1 GLU 79 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 1pncA1 GLU 79 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 1pncA1 GLU 79 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 1pncA1 TYR 80 H 0.28 0.68 0.34 -0.55 8.29 9.04 1pncA1 TYR 80 HA 0.13 0.26 1.10 -0.75 4.56 5.30 1pncA1 TYR 80 HB2 0.27 0.00 0.19 -0.04 3.06 3.48 1pncA1 TYR 80 HB3 0.45 -0.02 -0.05 -0.04 2.98 3.31 1pncA1 TYR 80 HD2 -0.15 0.06 -0.13 -0.04 7.15 6.90 1pncA1 TYR 80 HE2 -0.11 0.06 -0.12 -0.04 6.85 6.64 1pncA1 SER 81 H 0.20 0.66 0.32 -0.55 8.46 9.09 1pncA1 SER 81 HA -0.07 0.22 1.01 -0.75 4.49 4.90 1pncA1 SER 81 HB2 0.07 -0.03 0.22 -0.04 3.95 4.17 1pncA1 SER 81 HB3 -0.01 0.03 0.13 -0.04 3.93 4.03 1pncA1 PHE 82 H -0.55 0.73 0.42 -0.55 8.34 8.39 1pncA1 PHE 82 HA -0.20 0.15 1.05 -0.75 4.62 4.86 1pncA1 PHE 82 HB2 -0.91 -0.01 -0.15 -0.04 3.15 2.04 1pncA1 PHE 82 HB3 -0.93 -0.01 -0.37 -0.04 3.06 1.71 1pncA1 PHE 82 HD2 -0.53 0.02 -0.35 -0.04 7.28 6.38 1pncA1 PHE 82 HE2 -1.10 -0.01 -0.26 -0.04 7.38 5.97 1pncA1 PHE 82 HZ 0.06 0.11 -0.18 -0.04 7.32 7.26 1pncA1 TYR 83 H -0.30 0.60 0.36 -0.55 8.29 8.40 1pncA1 TYR 83 HA 0.18 0.14 0.77 -0.75 4.56 4.90 1pncA1 TYR 83 HB2 0.07 0.10 0.09 -0.04 3.06 3.29 1pncA1 TYR 83 HB3 -0.01 0.06 -0.17 -0.04 2.98 2.81 1pncA1 TYR 83 HD2 0.01 0.01 -0.48 -0.04 7.15 6.65 1pncA1 TYR 83 HE2 0.01 -0.06 -0.16 -0.04 6.85 6.60 1pncA1 CYS 84 H 0.42 0.73 0.24 -0.55 8.50 9.34 1pncA1 CYS 84 HA 0.09 0.18 0.71 -0.75 4.58 4.81 1pncA1 CYS 84 HB2 -0.01 0.09 0.07 -0.04 2.97 3.09 1pncA1 CYS 84 HB3 0.18 0.02 0.12 -0.04 2.97 3.25 1pncA1 SER 85 H 0.03 0.19 -0.00 -0.55 8.46 8.13 1pncA1 SER 85 HA 0.35 0.02 0.26 -0.75 4.49 4.36 1pncA1 SER 85 HB2 0.09 0.00 0.09 -0.04 3.95 4.09 1pncA1 SER 85 HB2 0.09 0.00 0.09 -0.04 3.95 4.09 1pncA1 SER 85 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 1pncA1 SER 85 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 1pncA1 PRO 86 HA -0.10 0.07 0.43 -0.51 4.44 4.34 1pncA1 PRO 86 HB2 -0.55 0.09 0.00 -0.04 2.28 1.78 1pncA1 PRO 86 HB3 -0.18 0.03 0.08 -0.04 2.02 1.90 1pncA1 PRO 86 HG2 -0.51 0.06 -0.02 -0.04 2.03 1.52 1pncA1 PRO 86 HG3 -0.19 0.10 -0.05 -0.04 2.03 1.85 1pncA1 PRO 86 HD2 -0.04 -0.07 -0.02 -0.04 3.68 3.51 1pncA1 PRO 86 HD3 -0.07 0.24 0.08 -0.04 3.65 3.86 1pncA1 HIS 87 H -0.02 0.23 -0.53 -0.55 8.41 7.54 1pncA1 HIS 87 HA 0.04 0.20 0.89 -0.75 4.63 5.00 1pncA1 HIS 87 HB2 0.08 0.03 0.01 -0.04 3.26 3.35 1pncA1 HIS 87 HB3 0.05 -0.04 0.16 -0.04 3.20 3.33 1pncA1 HIS 87 HD2 0.01 0.03 -0.06 -0.04 6.97 6.90 1pncA1 HIS 87 HE1 -0.24 0.40 0.06 -0.04 7.75 7.94 1pncA1 GLN 88 H 0.10 0.40 -0.05 -0.55 8.47 8.38 1pncA1 GLN 88 HA 0.13 0.12 0.37 -0.75 4.36 4.23 1pncA1 GLN 88 HB2 0.09 0.08 0.05 -0.04 2.15 2.33 1pncA1 GLN 88 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 1pncA1 GLN 88 HG2 -0.10 0.00 -0.27 -0.04 2.40 2.00 1pncA1 GLN 88 HG3 -0.06 0.01 -0.05 -0.04 2.39 2.25 1pncA1 GLN 88 HE21 -0.88 -0.04 -0.10 -0.04 6.97 5.91 1pncA1 GLN 88 HE22 -0.33 0.02 -0.09 -0.04 7.69 7.25 1pncA1 GLY 89 H 0.03 0.17 -0.08 -0.55 8.43 8.00 1pncA1 GLY 89 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 1pncA1 GLY 89 HA3 0.01 0.05 0.25 -0.51 4.01 3.81 1pncA1 ALA 90 H 0.07 0.06 -0.46 -0.55 8.40 7.52 1pncA1 ALA 90 HA 0.03 0.03 0.41 -0.75 4.34 4.05 1pncA1 ALA 90 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 1pncA1 GLY 91 H 0.06 0.30 -0.54 -0.55 8.43 7.70 1pncA1 GLY 91 HA2 0.04 0.01 0.26 -0.51 4.01 3.81 1pncA1 GLY 91 HA3 0.03 0.11 0.80 -0.51 4.01 4.44 1pncA1 MET 92 H 0.11 0.42 0.11 -0.55 8.47 8.56 1pncA1 MET 92 HA 0.14 0.10 0.71 -0.75 4.52 4.71 1pncA1 MET 92 HB2 0.04 0.14 -0.12 -0.04 2.15 2.17 1pncA1 MET 92 HB3 0.16 -0.11 0.02 -0.04 2.03 2.07 1pncA1 MET 92 HG2 -0.41 -0.06 -0.17 -0.04 2.63 1.95 1pncA1 MET 92 HG3 -0.27 -0.10 -0.29 -0.04 2.56 1.85 1pncA1 MET 92 HE3 -1.13 0.01 -0.23 -0.04 2.10 0.72 1pncA1 VAL 93 H 0.20 0.55 0.30 -0.55 8.24 8.74 1pncA1 VAL 93 HA 0.14 0.08 0.91 -0.75 4.13 4.51 1pncA1 VAL 93 HB -0.06 0.08 0.19 -0.04 2.12 2.30 1pncA1 VAL 93 HG13 0.08 -0.04 -0.24 -0.04 0.97 0.73 1pncA1 VAL 93 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 1pncA1 GLY 94 H -0.69 0.71 0.42 -0.55 8.43 8.32 1pncA1 GLY 94 HA2 -0.32 0.06 0.60 -0.51 4.01 3.84 1pncA1 GLY 94 HA3 -0.87 0.10 0.44 -0.51 4.01 3.16 1pncA1 LYS 95 H -0.35 0.67 0.39 -0.55 8.42 8.58 1pncA1 LYS 95 HA -0.24 0.25 0.96 -0.75 4.32 4.53 1pncA1 LYS 95 HB2 -0.16 0.03 -0.08 -0.04 1.87 1.61 1pncA1 LYS 95 HB3 -0.13 -0.07 0.08 -0.04 1.79 1.64 1pncA1 LYS 95 HG2 -0.04 -0.05 -0.35 -0.04 1.46 0.99 1pncA1 LYS 95 HG3 0.01 0.13 -0.20 -0.04 1.46 1.36 1pncA1 LYS 95 HD2 -0.00 -0.05 -0.14 -0.04 1.69 1.46 1pncA1 LYS 95 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.52 1pncA1 LYS 95 HE2 -0.04 -0.00 -0.07 -0.04 2.99 2.84 1pncA1 LYS 95 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.80 1pncA1 VAL 96 H 0.17 0.74 0.37 -0.55 8.24 8.97 1pncA1 VAL 96 HA -0.45 0.37 1.08 -0.75 4.13 4.39 1pncA1 VAL 96 HB -0.79 -0.00 -0.08 -0.04 2.12 1.20 1pncA1 VAL 96 HG13 0.22 0.00 -0.04 -0.04 0.97 1.11 1pncA1 VAL 96 HG23 -0.10 0.01 -0.25 -0.04 0.95 0.56 1pncA1 THR 97 H -0.09 0.59 0.44 -0.55 8.28 8.67 1pncA1 THR 97 HA 0.11 0.24 0.96 -0.75 4.39 4.94 1pncA1 THR 97 HB 0.02 -0.03 0.09 -0.04 4.32 4.35 1pncA1 THR 97 HG23 0.04 -0.02 -0.26 -0.04 1.22 0.93 1pncA1 VAL 98 H 0.15 0.71 0.27 -0.55 8.24 8.82 1pncA1 VAL 98 HA 0.04 0.30 0.74 -0.75 4.13 4.46 1pncA1 VAL 98 HB 0.19 -0.02 0.19 -0.04 2.12 2.43 1pncA1 VAL 98 HG13 0.03 -0.01 -0.45 -0.04 0.97 0.50 1pncA1 VAL 98 HG23 -0.11 -0.01 -0.25 -0.04 0.95 0.53 1pncA1 ASN 99 H 0.04 0.62 0.21 -0.55 8.53 8.85 1pncA1 ASN 99 HA 0.03 0.20 0.81 -0.75 4.76 5.05 1pncA1 ASN 99 HB2 0.02 0.00 0.03 -0.04 2.88 2.89 1pncA1 ASN 99 HB3 0.03 0.01 -0.22 -0.04 2.79 2.57 1pncA1 ASN 99 HD21 0.03 0.01 -0.06 -0.04 7.03 6.96 1pncA1 ASN 99 HD22 0.02 -0.02 -0.08 -0.04 7.74 7.62