============================================================================= 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 7.163 29.573 23.310 -99.200 -91.000 PHE 19 1.000 5.448 22.923 28.476 -99.200 -91.000 PHE 29 1.000 4.188 24.615 21.801 -99.200 -91.000 PHE 35 1.000 -1.635 37.332 16.979 -99.200 -91.000 HIS 37 0.900 3.937 34.964 19.344 -99.200 -91.000 PHE 41 1.000 10.240 21.268 20.487 -99.200 -91.000 PHE 70 1.000 4.036 22.648 15.612 -99.200 -91.000 TYR 80 0.840 12.052 16.571 23.821 -99.200 -91.000 PHE 82 1.000 9.232 25.348 24.142 -99.200 -91.000 TYR 83 0.840 14.963 28.759 18.453 -99.200 -91.000 HIS 87 0.900 8.314 38.180 18.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6pcyA1 ILE 1 HA -0.14 -0.12 0.24 -0.75 4.18 3.42 6pcyA1 ILE 1 HB -0.14 -0.03 0.05 -0.04 1.89 1.73 6pcyA1 ILE 1 HG12 -0.38 0.13 -0.28 -0.04 1.49 0.92 6pcyA1 ILE 1 HG13 -0.20 -0.06 0.05 -0.04 1.21 0.96 6pcyA1 ILE 1 HG23 -0.31 0.00 -0.10 -0.04 0.93 0.49 6pcyA1 ILE 1 HD13 -0.53 -0.01 -0.08 -0.04 0.88 0.22 6pcyA1 ASP 2 H -0.15 0.08 0.14 -0.55 8.40 7.91 6pcyA1 ASP 2 HA -0.20 0.30 1.12 -0.75 4.63 5.10 6pcyA1 ASP 2 HB2 -0.08 -0.06 0.07 -0.04 2.71 2.60 6pcyA1 ASP 2 HB3 -0.08 0.04 0.05 -0.04 2.70 2.67 6pcyA1 VAL 3 H -0.20 0.80 0.35 -0.55 8.24 8.64 6pcyA1 VAL 3 HA -0.08 0.36 0.86 -0.75 4.13 4.51 6pcyA1 VAL 3 HB -0.37 -0.07 -0.06 -0.04 2.12 1.58 6pcyA1 VAL 3 HG13 0.41 -0.01 -0.31 -0.04 0.97 1.03 6pcyA1 VAL 3 HG23 -0.62 -0.01 -0.38 -0.04 0.95 -0.10 6pcyA1 LEU 4 H 0.06 0.72 0.32 -0.55 8.37 8.92 6pcyA1 LEU 4 HA 0.07 0.16 0.73 -0.75 4.35 4.55 6pcyA1 LEU 4 HB2 0.04 -0.11 0.09 -0.04 1.64 1.62 6pcyA1 LEU 4 HB3 0.04 0.15 0.00 -0.04 1.64 1.79 6pcyA1 LEU 4 HG 0.02 0.09 0.06 -0.04 1.64 1.76 6pcyA1 LEU 4 HD13 0.02 -0.03 0.00 -0.04 0.93 0.88 6pcyA1 LEU 4 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 6pcyA1 LEU 5 H 0.06 0.63 0.22 -0.55 8.37 8.74 6pcyA1 LEU 5 HA -0.32 0.08 0.76 -0.75 4.35 4.12 6pcyA1 LEU 5 HB2 -0.06 -0.14 0.06 -0.04 1.64 1.45 6pcyA1 LEU 5 HB3 -0.63 0.01 -0.06 -0.04 1.64 0.92 6pcyA1 LEU 5 HG 0.18 0.04 -0.30 -0.04 1.64 1.53 6pcyA1 LEU 5 HD13 0.13 -0.02 -0.34 -0.04 0.93 0.66 6pcyA1 LEU 5 HD23 0.19 0.02 -0.23 -0.04 0.89 0.83 6pcyA1 GLY 6 H -0.28 0.45 0.07 -0.55 8.43 8.12 6pcyA1 GLY 6 HA2 -0.07 0.09 0.50 -0.51 4.01 4.02 6pcyA1 GLY 6 HA3 0.04 0.26 0.77 -0.51 4.01 4.56 6pcyA1 ALA 7 H -0.02 0.49 0.16 -0.55 8.40 8.47 6pcyA1 ALA 7 HA 0.01 0.16 0.51 -0.75 4.34 4.27 6pcyA1 ALA 7 HB3 0.00 -0.03 0.05 -0.04 1.41 1.39 6pcyA1 ASP 8 H 0.01 0.18 0.13 -0.55 8.40 8.17 6pcyA1 ASP 8 HA 0.02 0.17 0.29 -0.75 4.63 4.36 6pcyA1 ASP 8 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 6pcyA1 ASP 8 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 6pcyA1 ASP 9 H -0.00 -0.03 -0.51 -0.55 8.40 7.31 6pcyA1 ASP 9 HA -0.01 0.24 0.75 -0.75 4.63 4.86 6pcyA1 ASP 9 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 6pcyA1 ASP 9 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.64 6pcyA1 GLY 10 H -0.01 0.42 -0.37 -0.55 8.43 7.92 6pcyA1 GLY 10 HA2 -0.05 0.07 0.17 -0.51 4.01 3.70 6pcyA1 GLY 10 HA3 -0.05 0.08 0.38 -0.51 4.01 3.91 6pcyA1 SER 11 H -0.02 -0.13 -0.30 -0.55 8.46 7.46 6pcyA1 SER 11 HA -0.04 0.14 0.40 -0.75 4.49 4.24 6pcyA1 SER 11 HB2 -0.01 -0.16 -0.00 -0.04 3.95 3.73 6pcyA1 SER 11 HB3 -0.02 0.09 -0.15 -0.04 3.93 3.82 6pcyA1 LEU 12 H -0.05 0.19 0.08 -0.55 8.37 8.04 6pcyA1 LEU 12 HA -0.07 0.15 0.52 -0.75 4.35 4.20 6pcyA1 LEU 12 HB2 -0.07 0.02 0.21 -0.04 1.64 1.76 6pcyA1 LEU 12 HB3 -0.10 -0.01 0.12 -0.04 1.64 1.60 6pcyA1 LEU 12 HG -0.16 0.00 0.05 -0.04 1.64 1.49 6pcyA1 LEU 12 HD13 -0.32 -0.01 0.06 -0.04 0.93 0.62 6pcyA1 LEU 12 HD23 -0.32 0.02 -0.03 -0.04 0.89 0.53 6pcyA1 ALA 13 H -0.08 0.33 0.10 -0.55 8.40 8.20 6pcyA1 ALA 13 HA -0.03 0.16 0.66 -0.75 4.34 4.38 6pcyA1 ALA 13 HB3 0.04 0.03 -0.13 -0.04 1.41 1.30 6pcyA1 PHE 14 H 0.17 0.19 0.08 -0.55 8.34 8.23 6pcyA1 PHE 14 HA 0.10 0.30 0.72 -0.75 4.62 4.99 6pcyA1 PHE 14 HB2 0.22 -0.02 0.03 -0.04 3.15 3.34 6pcyA1 PHE 14 HB3 0.35 0.21 -0.11 -0.04 3.06 3.46 6pcyA1 PHE 14 HD2 0.23 0.11 -0.24 -0.04 7.28 7.33 6pcyA1 PHE 14 HE2 -0.02 0.01 -0.33 -0.04 7.38 7.00 6pcyA1 PHE 14 HZ 0.03 0.07 -0.27 -0.04 7.32 7.10 6pcyA1 VAL 15 H 0.18 0.61 0.15 -0.55 8.24 8.63 6pcyA1 VAL 15 HA 0.13 0.05 0.81 -0.75 4.13 4.36 6pcyA1 VAL 15 HB 0.05 -0.03 0.14 -0.04 2.12 2.24 6pcyA1 VAL 15 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.90 6pcyA1 VAL 15 HG23 0.05 0.02 -0.33 -0.04 0.95 0.64 6pcyA1 PRO 16 HA 0.13 0.07 0.37 -0.51 4.44 4.50 6pcyA1 PRO 16 HB2 0.22 0.06 -0.01 -0.04 2.28 2.51 6pcyA1 PRO 16 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 6pcyA1 PRO 16 HG2 -0.23 0.02 -0.15 -0.04 2.03 1.62 6pcyA1 PRO 16 HG3 -0.10 0.04 0.04 -0.04 2.03 1.97 6pcyA1 PRO 16 HD2 -0.18 0.22 0.42 -0.04 3.68 4.10 6pcyA1 PRO 16 HD3 -0.06 0.09 0.26 -0.04 3.65 3.90 6pcyA1 SER 17 H 0.20 0.05 0.17 -0.55 8.46 8.33 6pcyA1 SER 17 HA 0.38 0.14 0.70 -0.75 4.49 4.95 6pcyA1 SER 17 HB2 0.16 0.20 0.32 -0.04 3.95 4.58 6pcyA1 SER 17 HB3 0.22 0.24 0.14 -0.04 3.93 4.49 6pcyA1 GLU 18 H 0.22 0.01 0.12 -0.55 8.60 8.40 6pcyA1 GLU 18 HA -0.07 0.44 1.02 -0.75 4.29 4.92 6pcyA1 GLU 18 HB2 0.06 -0.08 0.14 -0.04 2.09 2.17 6pcyA1 GLU 18 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 6pcyA1 GLU 18 HG2 -0.06 0.10 0.10 -0.04 2.34 2.43 6pcyA1 GLU 18 HG3 -0.00 -0.05 -0.21 -0.04 2.34 2.03 6pcyA1 PHE 19 H -0.37 0.52 0.34 -0.55 8.34 8.28 6pcyA1 PHE 19 HA 0.04 0.07 0.66 -0.75 4.62 4.64 6pcyA1 PHE 19 HB2 0.02 0.06 0.05 -0.04 3.15 3.24 6pcyA1 PHE 19 HB3 0.04 0.06 -0.16 -0.04 3.06 2.96 6pcyA1 PHE 19 HD2 0.05 -0.05 -0.61 -0.04 7.28 6.63 6pcyA1 PHE 19 HE2 0.11 0.05 -0.29 -0.04 7.38 7.21 6pcyA1 PHE 19 HZ -0.08 -0.02 -0.24 -0.04 7.32 6.94 6pcyA1 SER 20 H 0.19 0.22 0.23 -0.55 8.46 8.55 6pcyA1 SER 20 HA 0.04 0.24 1.08 -0.75 4.49 5.10 6pcyA1 SER 20 HB2 0.06 -0.04 0.05 -0.04 3.95 3.99 6pcyA1 SER 20 HB3 0.04 0.08 0.11 -0.04 3.93 4.13 6pcyA1 ILE 21 H 0.05 0.68 0.42 -0.55 8.25 8.85 6pcyA1 ILE 21 HA 0.05 0.12 0.76 -0.75 4.18 4.36 6pcyA1 ILE 21 HB 0.02 0.03 0.11 -0.04 1.89 2.01 6pcyA1 ILE 21 HG12 0.04 -0.06 -0.21 -0.04 1.49 1.23 6pcyA1 ILE 21 HG13 -0.00 -0.06 -0.26 -0.04 1.21 0.85 6pcyA1 ILE 21 HG23 0.16 0.00 -0.24 -0.04 0.93 0.82 6pcyA1 ILE 21 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.69 6pcyA1 SER 22 H 0.01 0.12 0.16 -0.55 8.46 8.21 6pcyA1 SER 22 HA 0.01 0.31 0.84 -0.75 4.49 4.89 6pcyA1 SER 22 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 6pcyA1 SER 22 HB3 -0.00 0.14 0.04 -0.04 3.93 4.06 6pcyA1 PRO 23 HA -0.02 0.14 0.46 -0.51 4.44 4.52 6pcyA1 PRO 23 HB2 -0.00 -0.04 0.10 -0.04 2.28 2.30 6pcyA1 PRO 23 HB3 0.00 0.19 0.18 -0.04 2.02 2.35 6pcyA1 PRO 23 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 6pcyA1 PRO 23 HG3 0.02 0.04 -0.03 -0.04 2.03 2.01 6pcyA1 PRO 23 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 6pcyA1 PRO 23 HD3 0.01 0.39 0.24 -0.04 3.65 4.26 6pcyA1 GLY 24 H -0.03 0.91 0.45 -0.55 8.43 9.21 6pcyA1 GLY 24 HA2 -0.04 -0.05 0.19 -0.51 4.01 3.60 6pcyA1 GLY 24 HA3 -0.02 0.01 0.31 -0.51 4.01 3.80 6pcyA1 GLU 25 H -0.03 0.40 -0.46 -0.55 8.60 7.96 6pcyA1 GLU 25 HA -0.04 0.02 0.59 -0.75 4.29 4.11 6pcyA1 GLU 25 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.03 6pcyA1 GLU 25 HB3 -0.02 0.10 0.14 -0.04 1.99 2.16 6pcyA1 GLU 25 HG2 -0.05 0.21 -0.21 -0.04 2.34 2.25 6pcyA1 GLU 25 HG3 -0.05 -0.06 0.12 -0.04 2.34 2.31 6pcyA1 LYS 26 H -0.06 0.08 0.18 -0.55 8.42 8.06 6pcyA1 LYS 26 HA -0.09 0.13 0.63 -0.75 4.32 4.24 6pcyA1 LYS 26 HB2 -0.07 -0.04 0.04 -0.04 1.87 1.76 6pcyA1 LYS 26 HB3 -0.09 0.01 -0.05 -0.04 1.79 1.61 6pcyA1 LYS 26 HG2 -0.12 0.02 -0.21 -0.04 1.46 1.11 6pcyA1 LYS 26 HG3 -0.11 0.04 -0.22 -0.04 1.46 1.13 6pcyA1 LYS 26 HD2 -0.07 -0.01 -0.08 -0.04 1.69 1.49 6pcyA1 LYS 26 HD3 -0.08 -0.03 -0.12 -0.04 1.68 1.41 6pcyA1 LYS 26 HE2 -0.10 -0.03 -0.29 -0.04 2.99 2.53 6pcyA1 LYS 26 HE3 -0.07 -0.01 -0.11 -0.04 2.99 2.76 6pcyA1 ILE 27 H -0.13 0.90 0.42 -0.55 8.25 8.89 6pcyA1 ILE 27 HA -0.27 0.44 0.90 -0.75 4.18 4.50 6pcyA1 ILE 27 HB -0.25 -0.10 0.08 -0.04 1.89 1.58 6pcyA1 ILE 27 HG12 -0.02 0.04 -0.17 -0.04 1.49 1.30 6pcyA1 ILE 27 HG13 -0.07 0.03 -0.23 -0.04 1.21 0.90 6pcyA1 ILE 27 HG23 -0.94 -0.02 -0.26 -0.04 0.93 -0.32 6pcyA1 ILE 27 HD13 0.11 -0.03 -0.17 -0.04 0.88 0.75 6pcyA1 VAL 28 H -0.28 0.88 0.26 -0.55 8.24 8.55 6pcyA1 VAL 28 HA -0.11 0.15 1.00 -0.75 4.13 4.41 6pcyA1 VAL 28 HB -0.11 -0.00 0.11 -0.04 2.12 2.07 6pcyA1 VAL 28 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 6pcyA1 VAL 28 HG23 -0.09 0.00 -0.18 -0.04 0.95 0.64 6pcyA1 PHE 29 H 0.17 0.76 0.31 -0.55 8.34 9.03 6pcyA1 PHE 29 HA 0.05 0.29 0.82 -0.75 4.62 5.02 6pcyA1 PHE 29 HB2 0.19 -0.02 0.17 -0.04 3.15 3.44 6pcyA1 PHE 29 HB3 0.15 -0.03 -0.10 -0.04 3.06 3.03 6pcyA1 PHE 29 HD2 0.19 0.09 -0.15 -0.04 7.28 7.37 6pcyA1 PHE 29 HE2 -0.20 0.01 -0.18 -0.04 7.38 6.97 6pcyA1 PHE 29 HZ -0.64 -0.02 -0.19 -0.04 7.32 6.43 6pcyA1 LYS 30 H 0.13 0.70 0.33 -0.55 8.42 9.03 6pcyA1 LYS 30 HA 0.10 0.33 1.32 -0.75 4.32 5.32 6pcyA1 LYS 30 HB2 0.04 0.05 -0.10 -0.04 1.87 1.81 6pcyA1 LYS 30 HB3 0.04 -0.02 -0.23 -0.04 1.79 1.53 6pcyA1 LYS 30 HG2 0.04 0.06 0.00 -0.04 1.46 1.52 6pcyA1 LYS 30 HG3 0.04 -0.02 -0.14 -0.04 1.46 1.29 6pcyA1 LYS 30 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 6pcyA1 LYS 30 HD3 0.00 0.02 -0.11 -0.04 1.68 1.55 6pcyA1 LYS 30 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 6pcyA1 LYS 30 HE3 -0.02 0.05 -0.13 -0.04 2.99 2.85 6pcyA1 ASN 31 H 0.06 1.07 0.27 -0.55 8.53 9.38 6pcyA1 ASN 31 HA 0.15 -0.00 0.44 -0.75 4.76 4.59 6pcyA1 ASN 31 HB2 -0.02 0.15 0.16 -0.04 2.88 3.13 6pcyA1 ASN 31 HB3 -0.20 -0.09 0.08 -0.04 2.79 2.55 6pcyA1 ASN 31 HD21 0.02 0.11 -0.36 -0.04 7.03 6.76 6pcyA1 ASN 31 HD22 -0.42 0.07 -0.40 -0.04 7.74 6.95 6pcyA1 ASN 32 H 0.25 0.47 0.36 -0.55 8.53 9.06 6pcyA1 ASN 32 HA 0.14 0.08 0.74 -0.75 4.76 4.97 6pcyA1 ASN 32 HB2 0.08 -0.04 0.01 -0.04 2.88 2.89 6pcyA1 ASN 32 HB3 0.08 0.31 0.01 -0.04 2.79 3.15 6pcyA1 ASN 32 HD21 0.04 -0.20 -0.24 -0.04 7.03 6.59 6pcyA1 ASN 32 HD22 0.04 0.64 -0.21 -0.04 7.74 8.17 6pcyA1 ALA 33 H 0.26 0.66 0.38 -0.55 8.40 9.17 6pcyA1 ALA 33 HA -0.06 0.03 0.66 -0.75 4.34 4.21 6pcyA1 ALA 33 HB3 -0.00 0.03 -0.14 -0.04 1.41 1.26 6pcyA1 GLY 34 H -0.59 0.12 0.12 -0.55 8.43 7.54 6pcyA1 GLY 34 HA2 -0.39 0.04 0.32 -0.51 4.01 3.47 6pcyA1 GLY 34 HA3 -0.23 0.09 0.31 -0.51 4.01 3.67 6pcyA1 PHE 35 H -1.75 -0.09 -0.27 -0.55 8.34 5.67 6pcyA1 PHE 35 HA -0.77 0.15 0.01 -0.75 4.62 3.25 6pcyA1 PHE 35 HB2 -0.04 0.04 -0.03 -0.04 3.15 3.07 6pcyA1 PHE 35 HB3 0.03 0.02 -0.12 -0.04 3.06 2.95 6pcyA1 PHE 35 HD2 0.08 0.10 -0.33 -0.04 7.28 7.09 6pcyA1 PHE 35 HE2 0.03 0.13 -0.47 -0.04 7.38 7.03 6pcyA1 PHE 35 HZ 0.02 0.05 -0.06 -0.04 7.32 7.29 6pcyA1 PRO 36 HA 0.17 0.24 0.48 -0.51 4.44 4.82 6pcyA1 PRO 36 HB2 0.02 -0.01 -0.08 -0.04 2.28 2.17 6pcyA1 PRO 36 HB3 0.06 -0.04 0.01 -0.04 2.02 2.01 6pcyA1 PRO 36 HG2 -0.02 0.00 -0.03 -0.04 2.03 1.95 6pcyA1 PRO 36 HG3 0.02 0.01 0.05 -0.04 2.03 2.06 6pcyA1 PRO 36 HD2 0.03 0.10 -0.06 -0.04 3.68 3.71 6pcyA1 PRO 36 HD3 0.02 0.11 0.47 -0.04 3.65 4.21 6pcyA1 HIS 37 H 0.12 0.52 0.34 -0.55 8.41 8.85 6pcyA1 HIS 37 HA 0.09 0.14 0.85 -0.75 4.63 4.96 6pcyA1 HIS 37 HB2 0.10 -0.05 -0.05 -0.04 3.26 3.22 6pcyA1 HIS 37 HB3 0.02 0.04 -0.04 -0.04 3.20 3.18 6pcyA1 HIS 37 HD2 0.28 -0.15 -0.26 -0.04 6.97 6.79 6pcyA1 HIS 37 HE1 -0.18 -0.07 -0.12 -0.04 7.75 7.33 6pcyA1 ASN 38 H 0.10 0.16 0.21 -0.55 8.53 8.46 6pcyA1 ASN 38 HA -0.06 0.11 0.24 -0.75 4.76 4.30 6pcyA1 ASN 38 HB2 -0.14 -0.03 0.17 -0.04 2.88 2.84 6pcyA1 ASN 38 HB3 -0.04 0.15 0.15 -0.04 2.79 3.00 6pcyA1 ASN 38 HD21 -0.03 -0.11 0.06 -0.04 7.03 6.92 6pcyA1 ASN 38 HD22 -0.06 0.50 0.04 -0.04 7.74 8.18 6pcyA1 ILE 39 H -0.30 0.22 0.10 -0.55 8.25 7.73 6pcyA1 ILE 39 HA -0.18 0.27 0.86 -0.75 4.18 4.38 6pcyA1 ILE 39 HB -0.56 -0.04 0.06 -0.04 1.89 1.31 6pcyA1 ILE 39 HG12 -1.83 0.05 -0.17 -0.04 1.49 -0.51 6pcyA1 ILE 39 HG13 -0.23 0.12 -0.24 -0.04 1.21 0.82 6pcyA1 ILE 39 HG23 -0.86 0.00 -0.25 -0.04 0.93 -0.22 6pcyA1 ILE 39 HD13 -0.14 -0.06 -0.32 -0.04 0.88 0.33 6pcyA1 VAL 40 H -0.39 0.67 0.29 -0.55 8.24 8.26 6pcyA1 VAL 40 HA -0.20 0.17 0.90 -0.75 4.13 4.25 6pcyA1 VAL 40 HB -1.01 -0.01 0.01 -0.04 2.12 1.06 6pcyA1 VAL 40 HG13 -0.20 0.00 -0.19 -0.04 0.97 0.54 6pcyA1 VAL 40 HG23 -0.16 0.01 -0.23 -0.04 0.95 0.53 6pcyA1 PHE 41 H 0.16 0.18 0.12 -0.55 8.34 8.25 6pcyA1 PHE 41 HA 0.05 0.20 0.92 -0.75 4.62 5.04 6pcyA1 PHE 41 HB2 0.06 -0.04 -0.01 -0.04 3.15 3.12 6pcyA1 PHE 41 HB3 0.12 0.07 -0.12 -0.04 3.06 3.09 6pcyA1 PHE 41 HD2 0.16 0.05 -0.25 -0.04 7.28 7.20 6pcyA1 PHE 41 HE2 0.15 0.08 -0.15 -0.04 7.38 7.42 6pcyA1 PHE 41 HZ -0.04 0.01 -0.18 -0.04 7.32 7.07 6pcyA1 ASP 42 H 0.22 0.59 0.20 -0.55 8.40 8.86 6pcyA1 ASP 42 HA 0.22 0.02 0.54 -0.75 4.63 4.66 6pcyA1 ASP 42 HB2 0.26 0.07 0.00 -0.04 2.71 3.00 6pcyA1 ASP 42 HB3 0.16 0.07 0.15 -0.04 2.70 3.04 6pcyA1 GLU 43 H 0.11 0.20 0.19 -0.55 8.60 8.57 6pcyA1 GLU 43 HA 0.06 0.09 0.23 -0.75 4.29 3.92 6pcyA1 GLU 43 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 6pcyA1 GLU 43 HB3 0.06 -0.00 0.15 -0.04 1.99 2.16 6pcyA1 GLU 43 HG2 0.07 -0.04 0.11 -0.04 2.34 2.43 6pcyA1 GLU 43 HG3 0.04 0.05 -0.10 -0.04 2.34 2.30 6pcyA1 ASP 44 H 0.06 0.03 -0.31 -0.55 8.40 7.63 6pcyA1 ASP 44 HA 0.02 0.16 0.61 -0.75 4.63 4.66 6pcyA1 ASP 44 HB2 0.03 -0.01 -0.04 -0.04 2.71 2.65 6pcyA1 ASP 44 HB3 0.01 0.04 0.13 -0.04 2.70 2.84 6pcyA1 SER 45 H 0.06 0.59 -0.40 -0.55 8.46 8.16 6pcyA1 SER 45 HA 0.00 0.21 0.79 -0.75 4.49 4.73 6pcyA1 SER 45 HB2 0.07 -0.11 -0.02 -0.04 3.95 3.84 6pcyA1 SER 45 HB3 0.06 -0.09 0.27 -0.04 3.93 4.13 6pcyA1 ILE 46 H -0.03 0.23 -0.04 -0.55 8.25 7.86 6pcyA1 ILE 46 HA -0.29 0.39 0.77 -0.75 4.18 4.30 6pcyA1 ILE 46 HB -0.45 0.02 0.06 -0.04 1.89 1.47 6pcyA1 ILE 46 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.39 6pcyA1 ILE 46 HG13 -0.10 0.16 -0.22 -0.04 1.21 1.01 6pcyA1 ILE 46 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.91 6pcyA1 ILE 46 HD13 0.02 -0.04 -0.23 -0.04 0.88 0.59 6pcyA1 PRO 47 HA -0.13 -0.03 0.42 -0.51 4.44 4.19 6pcyA1 PRO 47 HB2 -0.17 -0.06 -0.07 -0.04 2.28 1.94 6pcyA1 PRO 47 HB3 -0.11 0.12 0.07 -0.04 2.02 2.06 6pcyA1 PRO 47 HG2 -0.43 0.12 -0.33 -0.04 2.03 1.34 6pcyA1 PRO 47 HG3 -0.28 -0.09 -0.11 -0.04 2.03 1.52 6pcyA1 PRO 47 HD2 -1.25 0.02 0.05 -0.04 3.68 2.46 6pcyA1 PRO 47 HD3 -0.99 0.46 0.08 -0.04 3.65 3.16 6pcyA1 SER 48 H -0.06 0.08 0.19 -0.55 8.46 8.12 6pcyA1 SER 48 HA -0.04 0.07 0.44 -0.75 4.49 4.20 6pcyA1 SER 48 HB2 -0.03 -0.02 0.19 -0.04 3.95 4.05 6pcyA1 SER 48 HB3 -0.02 0.01 0.00 -0.04 3.93 3.88 6pcyA1 GLY 49 H -0.02 0.16 0.19 -0.55 8.43 8.21 6pcyA1 GLY 49 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 6pcyA1 GLY 49 HA3 -0.01 0.11 0.51 -0.51 4.01 4.11 6pcyA1 VAL 50 H -0.04 0.47 -0.29 -0.55 8.24 7.82 6pcyA1 VAL 50 HA -0.01 0.02 0.55 -0.75 4.13 3.94 6pcyA1 VAL 50 HB -0.08 0.16 -0.00 -0.04 2.12 2.15 6pcyA1 VAL 50 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.68 6pcyA1 VAL 50 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 6pcyA1 ASP 51 H 0.00 0.18 0.15 -0.55 8.40 8.18 6pcyA1 ASP 51 HA 0.01 0.08 0.71 -0.75 4.63 4.67 6pcyA1 ASP 51 HB2 0.01 0.12 0.13 -0.04 2.71 2.93 6pcyA1 ASP 51 HB3 0.01 0.01 0.23 -0.04 2.70 2.91 6pcyA1 ALA 52 H 0.03 0.25 0.13 -0.55 8.40 8.25 6pcyA1 ALA 52 HA 0.03 0.12 0.29 -0.75 4.34 4.03 6pcyA1 ALA 52 HB3 0.08 0.04 0.01 -0.04 1.41 1.51 6pcyA1 SER 53 H 0.03 0.05 -0.26 -0.55 8.46 7.74 6pcyA1 SER 53 HA 0.05 0.10 0.28 -0.75 4.49 4.16 6pcyA1 SER 53 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 6pcyA1 SER 53 HB3 0.03 -0.05 0.08 -0.04 3.93 3.95 6pcyA1 LYS 54 H 0.03 0.13 -0.38 -0.55 8.42 7.64 6pcyA1 LYS 54 HA 0.04 0.07 0.40 -0.75 4.32 4.07 6pcyA1 LYS 54 HB2 0.01 0.20 0.11 -0.04 1.87 2.15 6pcyA1 LYS 54 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 6pcyA1 LYS 54 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 6pcyA1 LYS 54 HG3 0.02 -0.10 0.01 -0.04 1.46 1.35 6pcyA1 LYS 54 HD2 0.01 -0.05 0.06 -0.04 1.69 1.66 6pcyA1 LYS 54 HD3 0.01 0.01 0.08 -0.04 1.68 1.73 6pcyA1 LYS 54 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 6pcyA1 LYS 54 HE3 0.00 0.00 0.03 -0.04 2.99 2.99 6pcyA1 ILE 55 H 0.04 0.24 -0.32 -0.55 8.25 7.66 6pcyA1 ILE 55 HA 0.10 0.18 0.80 -0.75 4.18 4.50 6pcyA1 ILE 55 HB -0.30 -0.02 0.02 -0.04 1.89 1.55 6pcyA1 ILE 55 HG12 -0.07 0.03 -0.02 -0.04 1.49 1.39 6pcyA1 ILE 55 HG13 -0.09 0.11 -0.14 -0.04 1.21 1.05 6pcyA1 ILE 55 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 6pcyA1 ILE 55 HD13 -0.62 -0.02 -0.14 -0.04 0.88 0.05 6pcyA1 SER 56 H 0.14 0.27 -0.06 -0.55 8.46 8.27 6pcyA1 SER 56 HA 0.25 0.20 1.06 -0.75 4.49 5.24 6pcyA1 SER 56 HB2 0.04 0.09 -0.04 -0.04 3.95 4.00 6pcyA1 SER 56 HB3 0.02 -0.08 0.35 -0.04 3.93 4.18 6pcyA1 MET 57 H -0.42 0.52 0.30 -0.55 8.47 8.32 6pcyA1 MET 57 HA -0.20 0.05 0.74 -0.75 4.52 4.36 6pcyA1 MET 57 HB2 -0.34 -0.05 0.10 -0.04 2.15 1.81 6pcyA1 MET 57 HB3 -0.23 0.08 0.07 -0.04 2.03 1.90 6pcyA1 MET 57 HG2 -0.66 0.02 0.04 -0.04 2.63 1.99 6pcyA1 MET 57 HG3 -1.62 0.04 0.05 -0.04 2.56 0.98 6pcyA1 MET 57 HE3 -0.12 0.05 -0.22 -0.04 2.10 1.77 6pcyA1 SER 58 H -0.06 0.10 0.14 -0.55 8.46 8.09 6pcyA1 SER 58 HA -0.02 0.12 0.69 -0.75 4.49 4.53 6pcyA1 SER 58 HB2 -0.01 0.10 0.14 -0.04 3.95 4.14 6pcyA1 SER 58 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.93 6pcyA1 GLU 59 H -0.01 0.15 0.14 -0.55 8.60 8.33 6pcyA1 GLU 59 HA -0.02 0.08 0.37 -0.75 4.29 3.96 6pcyA1 GLU 59 HB2 0.02 0.06 -0.12 -0.04 2.09 2.00 6pcyA1 GLU 59 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 6pcyA1 GLU 59 HG2 0.02 0.02 0.13 -0.04 2.34 2.47 6pcyA1 GLU 59 HG3 0.01 -0.09 0.11 -0.04 2.34 2.33 6pcyA1 GLU 60 H -0.01 -0.01 -0.28 -0.55 8.60 7.75 6pcyA1 GLU 60 HA -0.01 0.19 0.44 -0.75 4.29 4.16 6pcyA1 GLU 60 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.98 6pcyA1 GLU 60 HB3 -0.01 0.03 0.11 -0.04 1.99 2.09 6pcyA1 GLU 60 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 6pcyA1 GLU 60 HG3 -0.00 0.04 -0.05 -0.04 2.34 2.29 6pcyA1 ASP 61 H -0.04 0.35 -0.47 -0.55 8.40 7.69 6pcyA1 ASP 61 HA -0.02 0.10 0.61 -0.75 4.63 4.57 6pcyA1 ASP 61 HB2 -0.07 0.03 -0.01 -0.04 2.71 2.63 6pcyA1 ASP 61 HB3 -0.03 0.03 0.09 -0.04 2.70 2.75 6pcyA1 LEU 62 H -0.01 0.19 0.18 -0.55 8.37 8.18 6pcyA1 LEU 62 HA -0.01 0.22 0.77 -0.75 4.35 4.57 6pcyA1 LEU 62 HB2 -0.00 -0.03 -0.05 -0.04 1.64 1.52 6pcyA1 LEU 62 HB3 0.01 -0.01 -0.15 -0.04 1.64 1.45 6pcyA1 LEU 62 HG -0.02 0.05 -0.57 -0.04 1.64 1.07 6pcyA1 LEU 62 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 6pcyA1 LEU 62 HD23 -0.02 0.03 -0.21 -0.04 0.89 0.65 6pcyA1 LEU 63 H 0.03 0.77 0.32 -0.55 8.37 8.94 6pcyA1 LEU 63 HA -0.00 0.09 0.81 -0.75 4.35 4.49 6pcyA1 LEU 63 HB2 0.08 -0.02 0.16 -0.04 1.64 1.82 6pcyA1 LEU 63 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 6pcyA1 LEU 63 HG 0.01 -0.00 -0.09 -0.04 1.64 1.52 6pcyA1 LEU 63 HD13 0.10 0.00 -0.27 -0.04 0.93 0.72 6pcyA1 LEU 63 HD23 0.05 0.02 -0.11 -0.04 0.89 0.81 6pcyA1 ASN 64 H -0.03 0.18 0.07 -0.55 8.53 8.20 6pcyA1 ASN 64 HA 0.08 0.16 0.85 -0.75 4.76 5.09 6pcyA1 ASN 64 HB2 0.06 0.04 0.14 -0.04 2.88 3.08 6pcyA1 ASN 64 HB3 0.05 0.02 -0.07 -0.04 2.79 2.76 6pcyA1 ASN 64 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 6pcyA1 ASN 64 HD22 0.02 0.02 -0.08 -0.04 7.74 7.65 6pcyA1 ALA 65 H -0.20 0.11 0.01 -0.55 8.40 7.78 6pcyA1 ALA 65 HA -0.38 0.16 0.75 -0.75 4.34 4.12 6pcyA1 ALA 65 HB3 -0.11 0.03 -0.03 -0.04 1.41 1.26 6pcyA1 LYS 66 H -0.43 0.12 0.07 -0.55 8.42 7.63 6pcyA1 LYS 66 HA -0.40 0.12 0.30 -0.75 4.32 3.59 6pcyA1 LYS 66 HB2 -0.04 -0.08 0.15 -0.04 1.87 1.86 6pcyA1 LYS 66 HB3 -0.03 0.02 -0.03 -0.04 1.79 1.71 6pcyA1 LYS 66 HG2 0.21 0.13 0.00 -0.04 1.46 1.76 6pcyA1 LYS 66 HG3 0.29 -0.07 0.04 -0.04 1.46 1.68 6pcyA1 LYS 66 HD2 0.13 0.15 0.11 -0.04 1.69 2.04 6pcyA1 LYS 66 HD3 0.09 -0.08 0.04 -0.04 1.68 1.69 6pcyA1 LYS 66 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 6pcyA1 LYS 66 HE3 0.01 -0.04 -0.13 -0.04 2.99 2.79 6pcyA1 GLY 67 H -0.07 0.76 0.31 -0.55 8.43 8.88 6pcyA1 GLY 67 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 6pcyA1 GLY 67 HA3 -0.03 0.05 0.48 -0.51 4.01 4.00 6pcyA1 GLU 68 H -0.10 0.35 -0.29 -0.55 8.60 8.02 6pcyA1 GLU 68 HA -0.00 0.06 0.70 -0.75 4.29 4.29 6pcyA1 GLU 68 HB2 -0.04 -0.06 0.13 -0.04 2.09 2.07 6pcyA1 GLU 68 HB3 0.01 0.06 0.09 -0.04 1.99 2.12 6pcyA1 GLU 68 HG2 -0.03 0.04 0.07 -0.04 2.34 2.39 6pcyA1 GLU 68 HG3 -0.09 0.11 0.05 -0.04 2.34 2.37 6pcyA1 THR 69 H 0.05 0.18 0.27 -0.55 8.28 8.22 6pcyA1 THR 69 HA 0.12 0.43 1.06 -0.75 4.39 5.24 6pcyA1 THR 69 HB 0.05 0.01 -0.08 -0.04 4.32 4.25 6pcyA1 THR 69 HG23 0.02 0.04 -0.18 -0.04 1.22 1.06 6pcyA1 PHE 70 H 0.29 0.61 0.32 -0.55 8.34 9.00 6pcyA1 PHE 70 HA 0.06 0.08 0.59 -0.75 4.62 4.59 6pcyA1 PHE 70 HB2 0.05 0.01 0.01 -0.04 3.15 3.17 6pcyA1 PHE 70 HB3 0.10 -0.04 0.07 -0.04 3.06 3.15 6pcyA1 PHE 70 HD2 0.06 -0.04 -0.06 -0.04 7.28 7.21 6pcyA1 PHE 70 HE2 0.09 0.05 -0.14 -0.04 7.38 7.34 6pcyA1 PHE 70 HZ 0.07 0.05 -0.50 -0.04 7.32 6.90 6pcyA1 GLU 71 H -0.35 0.17 0.13 -0.55 8.60 8.01 6pcyA1 GLU 71 HA -0.17 0.45 1.25 -0.75 4.29 5.07 6pcyA1 GLU 71 HB2 -0.16 -0.04 0.02 -0.04 2.09 1.87 6pcyA1 GLU 71 HB3 -0.14 0.05 -0.02 -0.04 1.99 1.85 6pcyA1 GLU 71 HG2 -0.08 0.04 -0.09 -0.04 2.34 2.17 6pcyA1 GLU 71 HG3 -0.06 -0.12 -0.30 -0.04 2.34 1.82 6pcyA1 VAL 72 H -0.17 0.65 0.37 -0.55 8.24 8.54 6pcyA1 VAL 72 HA -0.18 0.08 0.66 -0.75 4.13 3.93 6pcyA1 VAL 72 HB -0.30 0.02 -0.33 -0.04 2.12 1.48 6pcyA1 VAL 72 HG13 0.20 0.01 -0.16 -0.04 0.97 0.98 6pcyA1 VAL 72 HG23 -0.02 0.05 0.06 -0.04 0.95 1.00 6pcyA1 ALA 73 H -0.09 0.24 0.16 -0.55 8.40 8.16 6pcyA1 ALA 73 HA -0.09 0.35 0.79 -0.75 4.34 4.64 6pcyA1 ALA 73 HB3 -0.06 -0.01 -0.13 -0.04 1.41 1.17 6pcyA1 LEU 74 H -0.11 0.37 0.11 -0.55 8.37 8.19 6pcyA1 LEU 74 HA -0.13 0.07 0.73 -0.75 4.35 4.26 6pcyA1 LEU 74 HB2 -0.25 0.04 -0.05 -0.04 1.64 1.34 6pcyA1 LEU 74 HB3 -0.48 0.05 -0.08 -0.04 1.64 1.09 6pcyA1 LEU 74 HG -0.23 0.02 -0.22 -0.04 1.64 1.16 6pcyA1 LEU 74 HD13 -0.92 0.01 -0.17 -0.04 0.93 -0.19 6pcyA1 LEU 74 HD23 -0.44 0.03 -0.23 -0.04 0.89 0.20 6pcyA1 SER 75 H -0.01 0.07 0.14 -0.55 8.46 8.12 6pcyA1 SER 75 HA -0.01 0.10 1.05 -0.75 4.49 4.87 6pcyA1 SER 75 HB2 0.01 0.02 -0.15 -0.04 3.95 3.79 6pcyA1 SER 75 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 6pcyA1 ASN 76 H 0.08 -0.00 0.11 -0.55 8.53 8.18 6pcyA1 ASN 76 HA 0.05 0.04 0.53 -0.75 4.76 4.62 6pcyA1 ASN 76 HB2 0.11 -0.02 0.03 -0.04 2.88 2.95 6pcyA1 ASN 76 HB3 0.03 0.13 -0.00 -0.04 2.79 2.90 6pcyA1 ASN 76 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 6pcyA1 ASN 76 HD22 0.01 0.06 -0.00 -0.04 7.74 7.76 6pcyA1 LYS 77 H 0.05 0.05 0.19 -0.55 8.42 8.15 6pcyA1 LYS 77 HA 0.11 0.16 0.58 -0.75 4.32 4.42 6pcyA1 LYS 77 HB2 0.03 -0.06 -0.01 -0.04 1.87 1.79 6pcyA1 LYS 77 HB3 0.04 0.15 0.16 -0.04 1.79 2.11 6pcyA1 LYS 77 HG2 0.03 -0.07 0.19 -0.04 1.46 1.57 6pcyA1 LYS 77 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 6pcyA1 LYS 77 HD2 0.03 0.03 -0.17 -0.04 1.69 1.54 6pcyA1 LYS 77 HD3 0.03 0.09 -0.02 -0.04 1.68 1.74 6pcyA1 LYS 77 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 6pcyA1 LYS 77 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 6pcyA1 GLY 78 H 0.11 0.56 0.38 -0.55 8.43 8.93 6pcyA1 GLY 78 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 6pcyA1 GLY 78 HA3 -0.02 0.14 0.75 -0.51 4.01 4.37 6pcyA1 GLU 79 H -0.02 0.12 0.15 -0.55 8.60 8.31 6pcyA1 GLU 79 HA 0.15 0.24 0.84 -0.75 4.29 4.76 6pcyA1 GLU 79 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 6pcyA1 GLU 79 HB3 0.04 0.05 -0.01 -0.04 1.99 2.02 6pcyA1 GLU 79 HG2 0.04 0.02 -0.12 -0.04 2.34 2.23 6pcyA1 GLU 79 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.22 6pcyA1 TYR 80 H 0.30 0.71 0.36 -0.55 8.29 9.11 6pcyA1 TYR 80 HA 0.14 0.23 1.08 -0.75 4.56 5.25 6pcyA1 TYR 80 HB2 0.28 -0.06 0.18 -0.04 3.06 3.42 6pcyA1 TYR 80 HB3 0.49 -0.01 -0.05 -0.04 2.98 3.36 6pcyA1 TYR 80 HD2 -0.12 0.03 -0.18 -0.04 7.15 6.84 6pcyA1 TYR 80 HE2 -0.10 0.03 -0.15 -0.04 6.85 6.60 6pcyA1 SER 81 H 0.18 0.66 0.29 -0.55 8.46 9.04 6pcyA1 SER 81 HA -0.03 0.20 1.01 -0.75 4.49 4.92 6pcyA1 SER 81 HB2 0.08 -0.04 0.21 -0.04 3.95 4.16 6pcyA1 SER 81 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 6pcyA1 PHE 82 H -0.56 0.71 0.36 -0.55 8.34 8.30 6pcyA1 PHE 82 HA -0.24 0.11 0.79 -0.75 4.62 4.53 6pcyA1 PHE 82 HB2 -0.93 0.03 -0.02 -0.04 3.15 2.18 6pcyA1 PHE 82 HB3 -1.20 -0.00 -0.25 -0.04 3.06 1.57 6pcyA1 PHE 82 HD2 -0.47 0.02 -0.31 -0.04 7.28 6.49 6pcyA1 PHE 82 HE2 -1.39 -0.00 -0.28 -0.04 7.38 5.67 6pcyA1 PHE 82 HZ 0.02 0.09 -0.18 -0.04 7.32 7.21 6pcyA1 TYR 83 H -0.30 0.58 0.35 -0.55 8.29 8.38 6pcyA1 TYR 83 HA 0.18 0.15 0.75 -0.75 4.56 4.89 6pcyA1 TYR 83 HB2 0.07 0.10 0.10 -0.04 3.06 3.28 6pcyA1 TYR 83 HB3 -0.00 0.05 -0.16 -0.04 2.98 2.83 6pcyA1 TYR 83 HD2 0.02 0.02 -0.51 -0.04 7.15 6.65 6pcyA1 TYR 83 HE2 0.02 -0.06 -0.17 -0.04 6.85 6.60 6pcyA1 CYS 84 H 0.39 0.68 0.23 -0.55 8.50 9.25 6pcyA1 CYS 84 HA 0.13 0.17 0.73 -0.75 4.58 4.85 6pcyA1 CYS 84 HB2 0.07 0.11 0.09 -0.04 2.97 3.20 6pcyA1 CYS 84 HB3 0.17 0.09 0.12 -0.04 2.97 3.31 6pcyA1 SER 85 H 0.07 0.16 -0.01 -0.55 8.46 8.14 6pcyA1 SER 85 HA 0.33 0.04 0.19 -0.75 4.49 4.30 6pcyA1 SER 85 HB2 0.12 -0.01 0.02 -0.04 3.95 4.04 6pcyA1 SER 85 HB3 0.23 -0.03 0.03 -0.04 3.93 4.11 6pcyA1 PRO 86 HA -0.13 0.09 0.41 -0.51 4.44 4.29 6pcyA1 PRO 86 HB2 -0.56 0.11 -0.03 -0.04 2.28 1.75 6pcyA1 PRO 86 HB3 -0.17 0.03 0.03 -0.04 2.02 1.86 6pcyA1 PRO 86 HG2 -0.24 0.09 -0.05 -0.04 2.03 1.79 6pcyA1 PRO 86 HG3 -0.11 0.07 -0.13 -0.04 2.03 1.82 6pcyA1 PRO 86 HD2 0.00 -0.11 -0.02 -0.04 3.68 3.51 6pcyA1 PRO 86 HD3 -0.03 0.22 0.06 -0.04 3.65 3.85 6pcyA1 HIS 87 H -0.03 0.21 -0.46 -0.55 8.41 7.58 6pcyA1 HIS 87 HA 0.02 0.25 1.04 -0.75 4.63 5.17 6pcyA1 HIS 87 HB2 0.05 0.01 0.07 -0.04 3.26 3.35 6pcyA1 HIS 87 HB3 0.02 -0.04 0.19 -0.04 3.20 3.32 6pcyA1 HIS 87 HD2 0.11 -0.07 0.02 -0.04 6.97 6.98 6pcyA1 HIS 87 HE1 -0.07 -0.02 -0.06 -0.04 7.75 7.56 6pcyA1 GLN 88 H 0.05 0.38 -0.18 -0.55 8.47 8.18 6pcyA1 GLN 88 HA 0.11 0.12 0.42 -0.75 4.36 4.26 6pcyA1 GLN 88 HB2 0.04 0.14 0.07 -0.04 2.15 2.36 6pcyA1 GLN 88 HB3 -0.07 -0.02 0.05 -0.04 2.02 1.94 6pcyA1 GLN 88 HG2 -0.09 -0.02 -0.11 -0.04 2.40 2.14 6pcyA1 GLN 88 HG3 -0.03 0.01 -0.01 -0.04 2.39 2.32 6pcyA1 GLN 88 HE21 -0.69 -0.03 -0.08 -0.04 6.97 6.12 6pcyA1 GLN 88 HE22 -0.32 0.02 -0.08 -0.04 7.69 7.27 6pcyA1 GLY 89 H 0.02 0.17 -0.17 -0.55 8.43 7.90 6pcyA1 GLY 89 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 6pcyA1 GLY 89 HA3 0.00 0.04 0.26 -0.51 4.01 3.81 6pcyA1 ALA 90 H 0.07 0.08 -0.40 -0.55 8.40 7.59 6pcyA1 ALA 90 HA 0.02 0.07 0.55 -0.75 4.34 4.23 6pcyA1 ALA 90 HB3 0.06 0.04 0.14 -0.04 1.41 1.60 6pcyA1 GLY 91 H 0.04 0.39 -0.55 -0.55 8.43 7.76 6pcyA1 GLY 91 HA2 0.03 0.00 0.29 -0.51 4.01 3.82 6pcyA1 GLY 91 HA3 0.03 0.10 0.76 -0.51 4.01 4.39 6pcyA1 MET 92 H 0.08 0.38 -0.00 -0.55 8.47 8.38 6pcyA1 MET 92 HA 0.07 0.10 0.71 -0.75 4.52 4.65 6pcyA1 MET 92 HB2 0.03 0.12 -0.02 -0.04 2.15 2.24 6pcyA1 MET 92 HB3 0.12 -0.10 0.08 -0.04 2.03 2.09 6pcyA1 MET 92 HG2 -0.45 -0.06 -0.20 -0.04 2.63 1.88 6pcyA1 MET 92 HG3 -0.33 -0.12 -0.21 -0.04 2.56 1.86 6pcyA1 MET 92 HE3 -1.10 -0.00 -0.26 -0.04 2.10 0.69 6pcyA1 VAL 93 H 0.17 0.53 0.29 -0.55 8.24 8.68 6pcyA1 VAL 93 HA 0.19 0.06 0.88 -0.75 4.13 4.51 6pcyA1 VAL 93 HB -0.03 0.09 0.20 -0.04 2.12 2.34 6pcyA1 VAL 93 HG13 0.07 -0.04 -0.21 -0.04 0.97 0.75 6pcyA1 VAL 93 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 6pcyA1 GLY 94 H -0.62 0.75 0.42 -0.55 8.43 8.43 6pcyA1 GLY 94 HA2 -0.30 0.11 0.69 -0.51 4.01 4.00 6pcyA1 GLY 94 HA3 -1.04 0.03 0.42 -0.51 4.01 2.92 6pcyA1 LYS 95 H -0.32 0.72 0.43 -0.55 8.42 8.69 6pcyA1 LYS 95 HA -0.20 0.27 0.83 -0.75 4.32 4.46 6pcyA1 LYS 95 HB2 -0.14 0.02 -0.05 -0.04 1.87 1.66 6pcyA1 LYS 95 HB3 -0.11 -0.07 0.10 -0.04 1.79 1.67 6pcyA1 LYS 95 HG2 -0.03 -0.05 -0.27 -0.04 1.46 1.07 6pcyA1 LYS 95 HG3 0.01 0.13 -0.15 -0.04 1.46 1.41 6pcyA1 LYS 95 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.51 6pcyA1 LYS 95 HD3 -0.04 0.00 -0.06 -0.04 1.68 1.55 6pcyA1 LYS 95 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 6pcyA1 LYS 95 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 6pcyA1 VAL 96 H 0.15 0.58 0.33 -0.55 8.24 8.75 6pcyA1 VAL 96 HA -0.45 0.33 0.99 -0.75 4.13 4.25 6pcyA1 VAL 96 HB -0.84 -0.00 -0.10 -0.04 2.12 1.13 6pcyA1 VAL 96 HG13 0.21 -0.01 -0.05 -0.04 0.97 1.08 6pcyA1 VAL 96 HG23 -0.10 0.00 -0.27 -0.04 0.95 0.55 6pcyA1 THR 97 H -0.09 0.54 0.38 -0.55 8.28 8.57 6pcyA1 THR 97 HA 0.11 0.26 1.03 -0.75 4.39 5.03 6pcyA1 THR 97 HB 0.02 -0.05 0.07 -0.04 4.32 4.31 6pcyA1 THR 97 HG23 0.04 -0.02 -0.27 -0.04 1.22 0.93 6pcyA1 VAL 98 H 0.15 0.69 0.25 -0.55 8.24 8.78 6pcyA1 VAL 98 HA 0.03 0.28 0.76 -0.75 4.13 4.44 6pcyA1 VAL 98 HB 0.17 0.00 0.16 -0.04 2.12 2.42 6pcyA1 VAL 98 HG13 0.02 -0.02 -0.46 -0.04 0.97 0.48 6pcyA1 VAL 98 HG23 -0.15 -0.01 -0.23 -0.04 0.95 0.52 6pcyA1 ASN 99 H 0.03 0.69 0.18 -0.55 8.53 8.89 6pcyA1 ASN 99 HA 0.03 0.15 0.62 -0.75 4.76 4.81 6pcyA1 ASN 99 HB2 0.02 0.00 0.02 -0.04 2.88 2.88 6pcyA1 ASN 99 HB3 0.03 -0.00 -0.20 -0.04 2.79 2.57 6pcyA1 ASN 99 HD21 0.03 -0.04 -0.14 -0.04 7.03 6.84 6pcyA1 ASN 99 HD22 0.02 -0.03 0.06 -0.04 7.74 7.76