============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 23 1.000 -11.429 -13.969 1.286 -99.200 -91.000 PHE 26 1.000 -3.375 -2.760 -0.207 -99.200 -91.000 TRP 31 1.040 -5.029 -6.143 6.082 -99.200 -91.000 TRP6 31 1.020 -3.341 -6.029 4.393 -99.200 -91.000 HIS 32 0.900 -9.566 -12.464 9.314 -99.200 -91.000 PHE 36 1.000 -8.801 -2.503 3.307 -99.200 -91.000 PHE 50 1.000 -8.011 0.948 -0.528 -99.200 -91.000 PHE 58 1.000 -1.681 6.042 6.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x68A18 GLY 1 HA2 -0.01 -0.04 0.13 -0.51 4.01 3.58 1x68A18 GLY 1 HA3 -0.01 -0.03 0.17 -0.51 4.01 3.62 1x68A18 SER 2 H -0.03 0.12 0.06 -0.55 8.46 8.06 1x68A18 SER 2 HA -0.05 0.10 0.55 -0.75 4.49 4.34 1x68A18 SER 2 HB2 -0.06 0.04 0.17 -0.04 3.95 4.05 1x68A18 SER 2 HB3 -0.08 -0.04 0.22 -0.04 3.93 3.99 1x68A18 SER 3 H -0.04 0.42 0.33 -0.55 8.46 8.62 1x68A18 SER 3 HA -0.04 0.05 0.57 -0.75 4.49 4.32 1x68A18 SER 3 HB2 -0.02 0.12 -0.07 -0.04 3.95 3.93 1x68A18 SER 3 HB3 -0.02 -0.09 0.05 -0.04 3.93 3.83 1x68A18 GLY 4 H -0.03 0.13 0.08 -0.55 8.43 8.07 1x68A18 GLY 4 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.81 1x68A18 GLY 4 HA3 -0.02 0.15 0.48 -0.51 4.01 4.11 1x68A18 SER 5 H -0.05 0.09 -0.61 -0.55 8.46 7.35 1x68A18 SER 5 HA -0.04 -0.01 0.41 -0.75 4.49 4.10 1x68A18 SER 5 HB2 -0.04 0.02 -0.14 -0.04 3.95 3.75 1x68A18 SER 5 HB3 -0.03 0.13 0.04 -0.04 3.93 4.03 1x68A18 SER 6 H -0.06 0.11 0.04 -0.55 8.46 8.00 1x68A18 SER 6 HA -0.10 0.07 0.45 -0.75 4.49 4.15 1x68A18 SER 6 HB2 -0.09 -0.02 0.09 -0.04 3.95 3.89 1x68A18 SER 6 HB3 -0.11 0.03 0.05 -0.04 3.93 3.85 1x68A18 GLY 7 H -0.16 0.22 0.22 -0.55 8.43 8.16 1x68A18 GLY 7 HA2 -0.17 -0.02 0.53 -0.51 4.01 3.85 1x68A18 GLY 7 HA3 -0.14 0.15 0.09 -0.51 4.01 3.61 1x68A18 CYS 8 H -0.28 0.36 0.16 -0.55 8.50 8.20 1x68A18 CYS 8 HA -0.48 0.33 0.60 -0.75 4.58 4.28 1x68A18 CYS 8 HB2 -0.95 0.09 0.11 -0.04 2.97 2.18 1x68A18 CYS 8 HB3 -0.21 -0.11 0.09 -0.04 2.97 2.71 1x68A18 VAL 9 H -0.80 0.47 0.39 -0.55 8.24 7.76 1x68A18 VAL 9 HA -0.34 0.10 0.32 -0.75 4.13 3.45 1x68A18 VAL 9 HB -1.41 -0.03 0.12 -0.04 2.12 0.75 1x68A18 VAL 9 HG13 -0.17 0.02 0.06 -0.04 0.97 0.84 1x68A18 VAL 9 HG23 -1.07 0.05 0.13 -0.04 0.95 0.02 1x68A18 ALA 10 H -0.27 -0.05 -0.54 -0.55 8.40 6.99 1x68A18 ALA 10 HA 0.01 0.20 0.62 -0.75 4.34 4.42 1x68A18 ALA 10 HB3 0.13 -0.00 0.03 -0.04 1.41 1.52 1x68A18 CYS 11 H -0.09 0.30 -0.08 -0.55 8.50 8.08 1x68A18 CYS 11 HA 0.00 0.15 0.21 -0.75 4.58 4.18 1x68A18 CYS 11 HB2 0.04 0.03 0.15 -0.04 2.97 3.16 1x68A18 CYS 11 HB3 0.07 0.13 0.00 -0.04 2.97 3.13 1x68A18 SER 12 H -0.10 0.44 0.18 -0.55 8.46 8.43 1x68A18 SER 12 HA -0.11 0.02 0.21 -0.75 4.49 3.86 1x68A18 SER 12 HB2 -0.04 0.11 -0.08 -0.04 3.95 3.90 1x68A18 SER 12 HB3 -0.05 0.03 0.11 -0.04 3.93 3.97 1x68A18 LYS 13 H -0.05 -0.12 -0.29 -0.55 8.42 7.42 1x68A18 LYS 13 HA -0.00 0.24 0.76 -0.75 4.32 4.57 1x68A18 LYS 13 HB2 0.15 -0.17 -0.06 -0.04 1.87 1.75 1x68A18 LYS 13 HB3 0.07 0.10 -0.05 -0.04 1.79 1.86 1x68A18 LYS 13 HG2 0.02 0.07 -0.01 -0.04 1.46 1.51 1x68A18 LYS 13 HG3 0.04 0.09 -0.12 -0.04 1.46 1.43 1x68A18 LYS 13 HD2 0.09 -0.08 -0.04 -0.04 1.69 1.62 1x68A18 LYS 13 HD3 0.05 0.01 -0.02 -0.04 1.68 1.67 1x68A18 LYS 13 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1x68A18 LYS 13 HE3 0.03 0.03 -0.00 -0.04 2.99 3.00 1x68A18 PRO 14 HA -0.04 0.20 0.43 -0.51 4.44 4.52 1x68A18 PRO 14 HB2 -0.01 0.06 0.06 -0.04 2.28 2.35 1x68A18 PRO 14 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1x68A18 PRO 14 HG2 0.01 -0.01 0.13 -0.04 2.03 2.11 1x68A18 PRO 14 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1x68A18 PRO 14 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 1x68A18 PRO 14 HD3 -0.01 0.22 0.19 -0.04 3.65 4.02 1x68A18 ILE 15 H -0.07 0.23 0.23 -0.55 8.25 8.09 1x68A18 ILE 15 HA 0.09 0.04 0.41 -0.75 4.18 3.97 1x68A18 ILE 15 HB -0.15 0.04 -0.02 -0.04 1.89 1.72 1x68A18 ILE 15 HG12 -0.20 0.04 -0.01 -0.04 1.49 1.27 1x68A18 ILE 15 HG13 -0.25 0.01 -0.22 -0.04 1.21 0.72 1x68A18 ILE 15 HG23 -0.30 -0.01 -0.17 -0.04 0.93 0.41 1x68A18 ILE 15 HD13 -0.28 -0.01 -0.17 -0.04 0.88 0.37 1x68A18 SER 16 H 0.10 0.28 0.14 -0.55 8.46 8.43 1x68A18 SER 16 HA 0.03 0.12 0.64 -0.75 4.49 4.53 1x68A18 SER 16 HB2 0.09 -0.03 -0.06 -0.04 3.95 3.91 1x68A18 SER 16 HB3 0.05 -0.07 0.07 -0.04 3.93 3.93 1x68A18 GLY 17 H 0.07 0.02 0.16 -0.55 8.43 8.14 1x68A18 GLY 17 HA2 0.34 0.18 0.72 -0.51 4.01 4.74 1x68A18 GLY 17 HA3 0.18 0.12 0.23 -0.51 4.01 4.04 1x68A18 LEU 18 H 0.06 -0.00 0.17 -0.55 8.37 8.05 1x68A18 LEU 18 HA 0.04 0.15 0.40 -0.75 4.35 4.19 1x68A18 LEU 18 HB2 0.03 -0.06 0.17 -0.04 1.64 1.74 1x68A18 LEU 18 HB3 0.02 0.09 0.02 -0.04 1.64 1.73 1x68A18 LEU 18 HG 0.02 0.05 0.05 -0.04 1.64 1.72 1x68A18 LEU 18 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 1x68A18 LEU 18 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 1x68A18 THR 19 H 0.05 0.00 -0.17 -0.55 8.28 7.61 1x68A18 THR 19 HA 0.02 0.15 0.32 -0.75 4.39 4.12 1x68A18 THR 19 HB 0.04 -0.08 -0.06 -0.04 4.32 4.18 1x68A18 THR 19 HG23 0.02 0.02 -0.01 -0.04 1.22 1.20 1x68A18 GLY 20 H 0.05 0.44 -0.92 -0.55 8.43 7.45 1x68A18 GLY 20 HA2 0.00 0.09 0.28 -0.51 4.01 3.87 1x68A18 GLY 20 HA3 -0.01 0.03 0.31 -0.51 4.01 3.82 1x68A18 ALA 21 H 0.08 -0.07 -0.39 -0.55 8.40 7.48 1x68A18 ALA 21 HA -0.00 0.06 0.38 -0.75 4.34 4.03 1x68A18 ALA 21 HB3 0.16 0.04 -0.07 -0.04 1.41 1.49 1x68A18 LYS 22 H -0.04 0.11 0.17 -0.55 8.42 8.11 1x68A18 LYS 22 HA -0.24 0.13 0.46 -0.75 4.32 3.91 1x68A18 LYS 22 HB2 -0.02 -0.05 0.25 -0.04 1.87 2.01 1x68A18 LYS 22 HB3 -0.02 -0.06 0.09 -0.04 1.79 1.76 1x68A18 LYS 22 HG2 -0.08 0.11 0.07 -0.04 1.46 1.52 1x68A18 LYS 22 HG3 -0.04 -0.01 0.08 -0.04 1.46 1.45 1x68A18 LYS 22 HD2 -0.05 -0.06 0.03 -0.04 1.69 1.57 1x68A18 LYS 22 HD3 -0.12 0.06 0.05 -0.04 1.68 1.63 1x68A18 LYS 22 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.92 1x68A18 LYS 22 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1x68A18 PHE 23 H -0.52 0.39 0.34 -0.55 8.34 8.00 1x68A18 PHE 23 HA 0.11 0.03 0.75 -0.75 4.62 4.75 1x68A18 PHE 23 HB2 0.07 -0.03 -0.08 -0.04 3.15 3.06 1x68A18 PHE 23 HB3 0.14 -0.02 -0.15 -0.04 3.06 2.98 1x68A18 PHE 23 HD2 0.05 -0.04 -0.35 -0.04 7.28 6.90 1x68A18 PHE 23 HE2 0.02 -0.03 0.01 -0.04 7.38 7.34 1x68A18 PHE 23 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.22 1x68A18 ILE 24 H 0.28 0.65 0.29 -0.55 8.25 8.92 1x68A18 ILE 24 HA 0.07 0.13 0.85 -0.75 4.18 4.48 1x68A18 ILE 24 HB -0.24 -0.03 0.06 -0.04 1.89 1.64 1x68A18 ILE 24 HG12 -0.14 0.08 -0.17 -0.04 1.49 1.23 1x68A18 ILE 24 HG13 -0.04 -0.11 -0.40 -0.04 1.21 0.62 1x68A18 ILE 24 HG23 -0.52 0.03 -0.11 -0.04 0.93 0.29 1x68A18 ILE 24 HD13 -0.40 -0.00 -0.09 -0.04 0.88 0.34 1x68A18 CYS 25 H 0.13 0.20 0.15 -0.55 8.50 8.44 1x68A18 CYS 25 HA 0.19 0.27 0.84 -0.75 4.58 5.13 1x68A18 CYS 25 HB2 0.12 -0.00 0.15 -0.04 2.97 3.20 1x68A18 CYS 25 HB3 0.10 -0.02 -0.02 -0.04 2.97 2.99 1x68A18 PHE 26 H 0.38 0.80 0.21 -0.55 8.34 9.18 1x68A18 PHE 26 HA 0.10 0.07 0.67 -0.75 4.62 4.71 1x68A18 PHE 26 HB2 -0.03 0.04 -0.23 -0.04 3.15 2.89 1x68A18 PHE 26 HB3 0.27 0.01 -0.05 -0.04 3.06 3.25 1x68A18 PHE 26 HD2 0.12 0.01 -0.17 -0.04 7.28 7.20 1x68A18 PHE 26 HE2 0.09 0.04 -0.10 -0.04 7.38 7.36 1x68A18 PHE 26 HZ -0.04 0.03 -0.12 -0.04 7.32 7.14 1x68A18 GLN 27 H -0.28 0.18 0.08 -0.55 8.47 7.90 1x68A18 GLN 27 HA -0.10 0.04 0.33 -0.75 4.36 3.87 1x68A18 GLN 27 HB2 -0.05 0.06 -0.18 -0.04 2.15 1.94 1x68A18 GLN 27 HB3 0.00 0.06 0.17 -0.04 2.02 2.22 1x68A18 GLN 27 HG2 -0.31 0.05 -0.01 -0.04 2.40 2.09 1x68A18 GLN 27 HG3 -0.18 0.02 0.05 -0.04 2.39 2.24 1x68A18 GLN 27 HE21 -3.76 0.03 -0.07 -0.04 6.97 3.13 1x68A18 GLN 27 HE22 -1.02 0.04 0.03 -0.04 7.69 6.70 1x68A18 ASP 28 H 0.03 0.04 -0.15 -0.55 8.40 7.77 1x68A18 ASP 28 HA 0.02 -0.02 0.22 -0.75 4.63 4.09 1x68A18 ASP 28 HB2 0.02 0.19 -0.02 -0.04 2.71 2.86 1x68A18 ASP 28 HB3 -0.00 -0.01 0.18 -0.04 2.70 2.83 1x68A18 SER 29 H 0.19 0.41 -0.49 -0.55 8.46 8.02 1x68A18 SER 29 HA -0.10 0.13 0.86 -0.75 4.49 4.64 1x68A18 SER 29 HB2 0.29 0.16 0.06 -0.04 3.95 4.42 1x68A18 SER 29 HB3 -0.51 -0.08 0.09 -0.04 3.93 3.39 1x68A18 GLN 30 H -0.28 0.23 0.21 -0.55 8.47 8.09 1x68A18 GLN 30 HA 0.09 0.32 1.01 -0.75 4.36 5.04 1x68A18 GLN 30 HB2 -0.25 0.01 -0.04 -0.04 2.15 1.83 1x68A18 GLN 30 HB3 -0.20 -0.01 -0.14 -0.04 2.02 1.63 1x68A18 GLN 30 HG2 -0.15 0.04 -0.22 -0.04 2.40 2.02 1x68A18 GLN 30 HG3 -0.14 -0.03 -0.31 -0.04 2.39 1.87 1x68A18 GLN 30 HE21 -0.21 0.00 -0.12 -0.04 6.97 6.61 1x68A18 GLN 30 HE22 -0.23 0.00 -0.15 -0.04 7.69 7.27 1x68A18 TRP 31 H 0.32 0.76 0.32 -0.55 7.97 8.83 1x68A18 TRP 31 HA -0.02 -0.01 0.92 -0.75 4.62 4.75 1x68A18 TRP 31 HB2 0.06 0.05 0.05 -0.04 3.23 3.36 1x68A18 TRP 31 HB3 0.16 0.07 -0.13 -0.04 3.23 3.30 1x68A18 TRP 31 HD1 0.04 0.08 -0.22 -0.04 7.22 7.09 1x68A18 TRP 31 HE1 -0.06 0.07 -0.04 -0.04 10.20 10.14 1x68A18 TRP 31 HE3 0.09 0.03 -0.27 -0.04 7.59 7.40 1x68A18 TRP 31 HZ2 -0.07 0.05 -0.01 -0.04 7.44 7.36 1x68A18 TRP 31 HZ3 0.31 0.24 -0.06 -0.04 7.13 7.58 1x68A18 TRP 31 HH2 0.08 0.07 -0.03 -0.04 7.19 7.27 1x68A18 HIS 32 H 0.16 0.09 0.12 -0.55 8.41 8.24 1x68A18 HIS 32 HA 0.18 0.20 0.66 -0.75 4.63 4.92 1x68A18 HIS 32 HB2 0.12 -0.05 0.06 -0.04 3.26 3.35 1x68A18 HIS 32 HB3 0.10 0.01 -0.00 -0.04 3.20 3.26 1x68A18 HIS 32 HD2 0.13 0.07 -0.04 -0.04 6.97 7.09 1x68A18 HIS 32 HE1 0.01 0.06 -0.08 -0.04 7.75 7.69 1x68A18 SER 33 H 0.18 0.54 0.16 -0.55 8.46 8.80 1x68A18 SER 33 HA 0.13 0.06 0.21 -0.75 4.49 4.14 1x68A18 SER 33 HB2 0.06 0.11 0.13 -0.04 3.95 4.21 1x68A18 SER 33 HB3 0.06 0.03 0.04 -0.04 3.93 4.01 1x68A18 GLU 34 H 0.09 0.12 -0.12 -0.55 8.60 8.15 1x68A18 GLU 34 HA 0.07 0.08 0.26 -0.75 4.29 3.96 1x68A18 GLU 34 HB2 0.06 0.03 -0.08 -0.04 2.09 2.06 1x68A18 GLU 34 HB3 0.04 0.05 0.08 -0.04 1.99 2.12 1x68A18 GLU 34 HG2 0.01 0.05 0.01 -0.04 2.34 2.38 1x68A18 GLU 34 HG3 0.03 -0.05 0.02 -0.04 2.34 2.31 1x68A18 CYS 35 H 0.22 0.30 -0.65 -0.55 8.50 7.81 1x68A18 CYS 35 HA 0.14 0.20 0.74 -0.75 4.58 4.91 1x68A18 CYS 35 HB2 0.29 -0.12 0.01 -0.04 2.97 3.11 1x68A18 CYS 35 HB3 0.30 -0.05 0.04 -0.04 2.97 3.21 1x68A18 PHE 36 H 0.27 0.40 -0.13 -0.55 8.34 8.33 1x68A18 PHE 36 HA -0.31 0.07 0.59 -0.75 4.62 4.21 1x68A18 PHE 36 HB2 0.00 -0.01 -0.06 -0.04 3.15 3.04 1x68A18 PHE 36 HB3 -0.05 0.01 0.12 -0.04 3.06 3.10 1x68A18 PHE 36 HD2 -0.54 -0.07 -0.20 -0.04 7.28 6.43 1x68A18 PHE 36 HE2 -0.78 0.09 -0.16 -0.04 7.38 6.49 1x68A18 PHE 36 HZ -1.83 0.01 -0.11 -0.04 7.32 5.34 1x68A18 ASN 37 H -0.40 0.31 0.16 -0.55 8.53 8.05 1x68A18 ASN 37 HA -0.21 0.18 0.75 -0.75 4.76 4.73 1x68A18 ASN 37 HB2 -0.08 0.09 -0.16 -0.04 2.88 2.69 1x68A18 ASN 37 HB3 -0.07 -0.31 -0.01 -0.04 2.79 2.36 1x68A18 ASN 37 HD21 0.03 0.05 -0.22 -0.04 7.03 6.86 1x68A18 ASN 37 HD22 0.05 0.52 -0.17 -0.04 7.74 8.10 1x68A18 CYS 38 H -0.12 0.41 0.25 -0.55 8.50 8.49 1x68A18 CYS 38 HA -0.13 0.14 0.43 -0.75 4.58 4.28 1x68A18 CYS 38 HB2 -0.03 0.13 0.11 -0.04 2.97 3.14 1x68A18 CYS 38 HB3 -0.01 -0.11 0.19 -0.04 2.97 3.00 1x68A18 GLY 39 H -0.11 0.69 0.46 -0.55 8.43 8.92 1x68A18 GLY 39 HA2 0.00 0.08 0.25 -0.51 4.01 3.83 1x68A18 GLY 39 HA3 0.09 0.06 0.42 -0.51 4.01 4.07 1x68A18 LYS 40 H 0.24 -0.05 -0.45 -0.55 8.42 7.60 1x68A18 LYS 40 HA -0.00 0.19 0.69 -0.75 4.32 4.44 1x68A18 LYS 40 HB2 -0.10 -0.14 -0.01 -0.04 1.87 1.58 1x68A18 LYS 40 HB3 -0.12 0.06 -0.04 -0.04 1.79 1.65 1x68A18 LYS 40 HG2 -0.23 0.07 0.02 -0.04 1.46 1.28 1x68A18 LYS 40 HG3 -0.64 -0.06 -0.12 -0.04 1.46 0.60 1x68A18 LYS 40 HD2 -0.77 -0.06 -0.10 -0.04 1.69 0.72 1x68A18 LYS 40 HD3 -0.31 0.04 -0.02 -0.04 1.68 1.35 1x68A18 LYS 40 HE2 -0.38 0.06 -0.04 -0.04 2.99 2.59 1x68A18 LYS 40 HE3 -0.33 0.01 -0.03 -0.04 2.99 2.60 1x68A18 CYS 41 H 0.02 0.27 -0.01 -0.55 8.50 8.24 1x68A18 CYS 41 HA -0.01 0.20 0.69 -0.75 4.58 4.71 1x68A18 CYS 41 HB2 -0.01 0.05 0.04 -0.04 2.97 3.01 1x68A18 CYS 41 HB3 -0.02 -0.04 -0.28 -0.04 2.97 2.59 1x68A18 SER 42 H -0.01 0.50 0.18 -0.55 8.46 8.59 1x68A18 SER 42 HA -0.02 -0.04 0.30 -0.75 4.49 3.97 1x68A18 SER 42 HB2 0.00 0.16 0.28 -0.04 3.95 4.35 1x68A18 SER 42 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1x68A18 VAL 43 H -0.04 0.04 0.22 -0.55 8.24 7.91 1x68A18 VAL 43 HA -0.00 0.15 0.47 -0.75 4.13 3.99 1x68A18 VAL 43 HB -0.01 0.15 -0.16 -0.04 2.12 2.07 1x68A18 VAL 43 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.77 1x68A18 VAL 43 HG23 0.00 0.04 0.01 -0.04 0.95 0.96 1x68A18 SER 44 H 0.01 0.17 0.11 -0.55 8.46 8.19 1x68A18 SER 44 HA 0.01 0.20 0.45 -0.75 4.49 4.40 1x68A18 SER 44 HB2 0.03 0.03 0.13 -0.04 3.95 4.11 1x68A18 SER 44 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 1x68A18 LEU 45 H -0.00 0.53 0.28 -0.55 8.37 8.63 1x68A18 LEU 45 HA 0.06 0.14 0.64 -0.75 4.35 4.43 1x68A18 LEU 45 HB2 -0.52 0.02 -0.22 -0.04 1.64 0.87 1x68A18 LEU 45 HB3 -0.02 0.03 -0.08 -0.04 1.64 1.53 1x68A18 LEU 45 HG -0.23 -0.02 -0.20 -0.04 1.64 1.15 1x68A18 LEU 45 HD13 -0.57 -0.01 -0.42 -0.04 0.93 -0.12 1x68A18 LEU 45 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 1x68A18 VAL 46 H 0.15 0.01 -0.12 -0.55 8.24 7.73 1x68A18 VAL 46 HA 0.16 0.05 0.40 -0.75 4.13 4.00 1x68A18 VAL 46 HB 0.08 -0.01 0.03 -0.04 2.12 2.18 1x68A18 VAL 46 HG13 0.04 -0.00 -0.04 -0.04 0.97 0.93 1x68A18 VAL 46 HG23 0.13 -0.02 0.07 -0.04 0.95 1.10 1x68A18 GLY 47 H 0.08 0.12 0.11 -0.55 8.43 8.19 1x68A18 GLY 47 HA2 0.05 -0.02 0.39 -0.51 4.01 3.92 1x68A18 GLY 47 HA3 0.05 0.05 0.44 -0.51 4.01 4.04 1x68A18 LYS 48 H 0.08 0.51 -0.24 -0.55 8.42 8.22 1x68A18 LYS 48 HA 0.05 -0.02 0.41 -0.75 4.32 4.00 1x68A18 LYS 48 HB2 0.05 -0.10 0.13 -0.04 1.87 1.91 1x68A18 LYS 48 HB3 0.05 -0.01 0.08 -0.04 1.79 1.87 1x68A18 LYS 48 HG2 0.09 0.06 -0.21 -0.04 1.46 1.37 1x68A18 LYS 48 HG3 0.13 0.11 -0.33 -0.04 1.46 1.33 1x68A18 LYS 48 HD2 0.04 -0.06 0.03 -0.04 1.69 1.66 1x68A18 LYS 48 HD3 0.04 0.12 0.06 -0.04 1.68 1.86 1x68A18 LYS 48 HE2 0.04 -0.18 0.04 -0.04 2.99 2.85 1x68A18 LYS 48 HE3 0.07 0.14 0.07 -0.04 2.99 3.23 1x68A18 GLY 49 H 0.03 0.02 0.17 -0.55 8.43 8.10 1x68A18 GLY 49 HA2 -0.06 0.13 0.56 -0.51 4.01 4.13 1x68A18 GLY 49 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.79 1x68A18 PHE 50 H -0.47 0.22 0.23 -0.55 8.34 7.78 1x68A18 PHE 50 HA -0.00 0.05 0.76 -0.75 4.62 4.67 1x68A18 PHE 50 HB2 -0.12 0.06 0.12 -0.04 3.15 3.17 1x68A18 PHE 50 HB3 -0.02 0.07 -0.16 -0.04 3.06 2.91 1x68A18 PHE 50 HD2 0.12 0.16 -0.23 -0.04 7.28 7.28 1x68A18 PHE 50 HE2 0.25 -0.01 -0.10 -0.04 7.38 7.49 1x68A18 PHE 50 HZ 0.32 -0.02 -0.04 -0.04 7.32 7.53 1x68A18 LEU 51 H 0.22 0.61 0.29 -0.55 8.37 8.93 1x68A18 LEU 51 HA 0.06 0.17 0.83 -0.75 4.35 4.65 1x68A18 LEU 51 HB2 0.14 -0.07 -0.15 -0.04 1.64 1.51 1x68A18 LEU 51 HB3 0.10 0.06 -0.08 -0.04 1.64 1.68 1x68A18 LEU 51 HG 0.03 0.05 -0.09 -0.04 1.64 1.59 1x68A18 LEU 51 HD13 0.04 -0.02 -0.47 -0.04 0.93 0.44 1x68A18 LEU 51 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 1x68A18 THR 52 H 0.10 0.27 0.11 -0.55 8.28 8.21 1x68A18 THR 52 HA 0.01 0.31 0.98 -0.75 4.39 4.94 1x68A18 THR 52 HB 0.14 0.01 0.05 -0.04 4.32 4.48 1x68A18 THR 52 HG23 0.41 0.01 -0.18 -0.04 1.22 1.43 1x68A18 GLN 53 H -0.04 0.50 0.16 -0.55 8.47 8.55 1x68A18 GLN 53 HA 0.09 0.13 0.48 -0.75 4.36 4.30 1x68A18 GLN 53 HB2 0.16 0.08 -0.13 -0.04 2.15 2.23 1x68A18 GLN 53 HB3 0.37 -0.02 -0.09 -0.04 2.02 2.24 1x68A18 GLN 53 HG2 0.12 -0.07 0.02 -0.04 2.40 2.43 1x68A18 GLN 53 HG3 0.09 0.07 0.09 -0.04 2.39 2.59 1x68A18 GLN 53 HE21 0.08 -0.03 -0.06 -0.04 6.97 6.91 1x68A18 GLN 53 HE22 0.01 0.03 -0.05 -0.04 7.69 7.65 1x68A18 ASN 54 H 0.08 0.22 0.11 -0.55 8.53 8.40 1x68A18 ASN 54 HA 0.07 0.07 0.30 -0.75 4.76 4.44 1x68A18 ASN 54 HB2 0.20 0.08 -0.08 -0.04 2.88 3.04 1x68A18 ASN 54 HB3 0.10 0.05 0.18 -0.04 2.79 3.08 1x68A18 ASN 54 HD21 0.06 0.02 0.07 -0.04 7.03 7.13 1x68A18 ASN 54 HD22 0.05 0.03 0.02 -0.04 7.74 7.81 1x68A18 LYS 55 H 0.05 -0.00 -0.57 -0.55 8.42 7.34 1x68A18 LYS 55 HA 0.05 -0.01 0.21 -0.75 4.32 3.82 1x68A18 LYS 55 HB2 0.05 0.18 0.26 -0.04 1.87 2.31 1x68A18 LYS 55 HB3 0.06 -0.02 0.18 -0.04 1.79 1.98 1x68A18 LYS 55 HG2 0.04 -0.03 -0.05 -0.04 1.46 1.38 1x68A18 LYS 55 HG3 0.04 -0.07 -0.42 -0.04 1.46 0.97 1x68A18 LYS 55 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1x68A18 LYS 55 HD3 0.04 0.04 -0.03 -0.04 1.68 1.70 1x68A18 LYS 55 HE2 0.05 0.03 0.03 -0.04 2.99 3.06 1x68A18 LYS 55 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 1x68A18 GLU 56 H -0.07 0.41 -0.25 -0.55 8.60 8.14 1x68A18 GLU 56 HA -0.20 0.16 0.71 -0.75 4.29 4.21 1x68A18 GLU 56 HB2 -0.40 0.07 0.01 -0.04 2.09 1.73 1x68A18 GLU 56 HB3 -0.45 -0.09 0.13 -0.04 1.99 1.53 1x68A18 GLU 56 HG2 -0.02 0.03 -0.10 -0.04 2.34 2.21 1x68A18 GLU 56 HG3 0.02 0.15 -0.27 -0.04 2.34 2.19 1x68A18 ILE 57 H -0.70 0.18 0.20 -0.55 8.25 7.37 1x68A18 ILE 57 HA -0.46 0.31 1.06 -0.75 4.18 4.34 1x68A18 ILE 57 HB -0.83 0.04 0.03 -0.04 1.89 1.08 1x68A18 ILE 57 HG12 -0.76 -0.02 0.12 -0.04 1.49 0.79 1x68A18 ILE 57 HG13 -0.72 -0.03 0.18 -0.04 1.21 0.59 1x68A18 ILE 57 HG23 -0.97 0.02 -0.17 -0.04 0.93 -0.24 1x68A18 ILE 57 HD13 -1.56 -0.00 -0.02 -0.04 0.88 -0.74 1x68A18 PHE 58 H -0.17 0.68 0.26 -0.55 8.34 8.55 1x68A18 PHE 58 HA -0.12 -0.00 0.93 -0.75 4.62 4.68 1x68A18 PHE 58 HB2 -0.02 0.06 -0.11 -0.04 3.15 3.05 1x68A18 PHE 58 HB3 -0.04 -0.02 0.02 -0.04 3.06 2.98 1x68A18 PHE 58 HD2 -0.05 -0.11 -0.09 -0.04 7.28 6.99 1x68A18 PHE 58 HE2 -0.03 0.03 -0.19 -0.04 7.38 7.14 1x68A18 PHE 58 HZ -0.02 0.06 -0.11 -0.04 7.32 7.21 1x68A18 CYS 59 H 0.14 0.08 0.13 -0.55 8.50 8.31 1x68A18 CYS 59 HA 0.06 0.27 0.77 -0.75 4.58 4.92 1x68A18 CYS 59 HB2 0.03 0.13 0.06 -0.04 2.97 3.14 1x68A18 CYS 59 HB3 0.01 0.01 0.05 -0.04 2.97 3.00 1x68A18 GLN 60 H 0.05 0.30 0.08 -0.55 8.47 8.35 1x68A18 GLN 60 HA 0.04 0.15 0.06 -0.75 4.36 3.86 1x68A18 GLN 60 HB2 0.02 0.07 0.05 -0.04 2.15 2.25 1x68A18 GLN 60 HB3 0.02 -0.02 0.06 -0.04 2.02 2.03 1x68A18 GLN 60 HG2 0.02 0.07 -0.07 -0.04 2.40 2.37 1x68A18 GLN 60 HG3 0.01 0.02 -0.05 -0.04 2.39 2.33 1x68A18 GLN 60 HE21 0.00 0.05 -0.04 -0.04 6.97 6.95 1x68A18 GLN 60 HE22 0.00 -0.05 -0.03 -0.04 7.69 7.57 1x68A18 LYS 61 H 0.02 0.10 -0.13 -0.55 8.42 7.85 1x68A18 LYS 61 HA 0.00 0.07 0.21 -0.75 4.32 3.85 1x68A18 LYS 61 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1x68A18 LYS 61 HB3 -0.00 0.03 -0.14 -0.04 1.79 1.64 1x68A18 LYS 61 HG2 -0.00 0.02 -0.04 -0.04 1.46 1.40 1x68A18 LYS 61 HG3 -0.01 0.04 -0.00 -0.04 1.46 1.46 1x68A18 LYS 61 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1x68A18 LYS 61 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1x68A18 LYS 61 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1x68A18 LYS 61 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1x68A18 CYS 62 H 0.01 0.11 -0.54 -0.55 8.50 7.53 1x68A18 CYS 62 HA -0.05 0.16 0.75 -0.75 4.58 4.69 1x68A18 CYS 62 HB2 -0.01 -0.15 0.05 -0.04 2.97 2.82 1x68A18 CYS 62 HB3 -0.15 0.03 -0.06 -0.04 2.97 2.75 1x68A18 GLY 63 H 0.02 0.42 -0.13 -0.55 8.43 8.19 1x68A18 GLY 63 HA2 -0.01 0.11 0.60 -0.51 4.01 4.20 1x68A18 GLY 63 HA3 0.06 -0.10 0.20 -0.51 4.01 3.66 1x68A18 SER 64 H -0.01 0.12 -0.61 -0.55 8.46 7.41 1x68A18 SER 64 HA 0.01 -0.00 0.45 -0.75 4.49 4.18 1x68A18 SER 64 HB2 -0.00 -0.07 -0.08 -0.04 3.95 3.75 1x68A18 SER 64 HB3 -0.00 -0.04 -0.02 -0.04 3.93 3.83 1x68A18 GLY 65 H 0.00 0.11 0.15 -0.55 8.43 8.14 1x68A18 GLY 65 HA2 0.00 -0.00 0.30 -0.51 4.01 3.80 1x68A18 GLY 65 HA3 0.00 0.14 0.75 -0.51 4.01 4.39 1x68A18 MET 66 H 0.00 0.10 0.15 -0.55 8.47 8.17 1x68A18 MET 66 HA 0.01 0.18 0.67 -0.75 4.52 4.63 1x68A18 MET 66 HB2 0.00 0.04 0.07 -0.04 2.15 2.23 1x68A18 MET 66 HB3 0.01 0.00 -0.00 -0.04 2.03 1.99 1x68A18 MET 66 HG2 0.00 0.04 -0.03 -0.04 2.63 2.60 1x68A18 MET 66 HG3 0.00 -0.06 0.00 -0.04 2.56 2.46 1x68A18 MET 66 HE3 0.00 0.03 -0.04 -0.04 2.10 2.05 1x68A18 ASP 67 H 0.01 -0.01 -0.00 -0.55 8.40 7.84 1x68A18 ASP 67 HA 0.01 0.01 0.26 -0.75 4.63 4.15 1x68A18 ASP 67 HB2 0.01 0.06 -0.17 -0.04 2.71 2.57 1x68A18 ASP 67 HB3 0.02 0.10 -0.00 -0.04 2.70 2.78 1x68A18 THR 68 H 0.01 0.25 -0.21 -0.55 8.28 7.77 1x68A18 THR 68 HA 0.01 0.07 0.34 -0.75 4.39 4.06 1x68A18 THR 68 HB 0.01 0.23 -0.13 -0.04 4.32 4.39 1x68A18 THR 68 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 1x68A18 ASP 69 H 0.01 0.19 0.09 -0.55 8.40 8.14 1x68A18 ASP 69 HA 0.00 0.06 0.28 -0.75 4.63 4.22 1x68A18 ASP 69 HB2 0.00 0.01 0.06 -0.04 2.71 2.75 1x68A18 ASP 69 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 1x68A18 ILE 70 H 0.00 0.06 -0.33 -0.55 8.25 7.43 1x68A18 ILE 70 HA 0.00 0.10 0.34 -0.75 4.18 3.86 1x68A18 ILE 70 HB 0.00 0.01 -0.02 -0.04 1.89 1.84 1x68A18 ILE 70 HG12 0.00 0.03 -0.06 -0.04 1.49 1.42 1x68A18 ILE 70 HG13 0.00 0.06 -0.14 -0.04 1.21 1.09 1x68A18 ILE 70 HG23 0.00 0.01 0.04 -0.04 0.93 0.93 1x68A18 ILE 70 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.63 1x68A18 SER 71 H 0.00 0.03 -0.55 -0.55 8.46 7.40 1x68A18 SER 71 HA 0.00 0.07 0.56 -0.75 4.49 4.36 1x68A18 SER 71 HB2 0.00 -0.08 -0.04 -0.04 3.95 3.79 1x68A18 SER 71 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 1x68A18 GLY 72 H 0.00 0.16 0.13 -0.55 8.43 8.18 1x68A18 GLY 72 HA2 0.00 0.21 0.78 -0.51 4.01 4.49 1x68A18 GLY 72 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 1x68A18 PRO 73 HA 0.00 0.15 0.41 -0.51 4.44 4.49 1x68A18 PRO 73 HB2 0.00 0.07 0.17 -0.04 2.28 2.48 1x68A18 PRO 73 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1x68A18 PRO 73 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 1x68A18 PRO 73 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1x68A18 PRO 73 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1x68A18 PRO 73 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1x68A18 SER 74 H 0.00 0.43 -0.51 -0.55 8.46 7.83 1x68A18 SER 74 HA 0.00 0.01 0.25 -0.75 4.49 3.99 1x68A18 SER 74 HB2 0.00 0.16 -0.02 -0.04 3.95 4.04 1x68A18 SER 74 HB3 0.00 -0.01 0.14 -0.04 3.93 4.02 1x68A18 SER 75 H 0.00 -0.03 -0.34 -0.55 8.46 7.55 1x68A18 SER 75 HA 0.00 0.10 0.22 -0.75 4.49 4.05 1x68A18 SER 75 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 1x68A18 SER 75 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 1x68A18 GLY 76 H -0.00 0.20 -0.37 -0.55 8.43 7.71 1x68A18 GLY 76 HA2 -0.00 0.10 0.08 -0.51 4.01 3.67 1x68A18 GLY 76 HA3 -0.00 0.18 0.48 -0.51 4.01 4.16