============================================================================= 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 -11.125 -14.279 0.709 -99.200 -91.000 PHE 26 1.000 -4.099 -2.505 -1.421 -99.200 -91.000 TRP 31 1.040 -4.917 -6.708 6.047 -99.200 -91.000 TRP6 31 1.020 -3.691 -6.457 4.007 -99.200 -91.000 HIS 32 0.900 -9.516 -12.266 9.815 -99.200 -91.000 PHE 36 1.000 -8.116 -3.662 3.300 -99.200 -91.000 PHE 50 1.000 -7.568 1.222 -1.474 -99.200 -91.000 PHE 58 1.000 -1.655 6.384 5.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x68A20 GLY 1 HA2 -0.02 -0.06 0.16 -0.51 4.01 3.58 1x68A20 GLY 1 HA3 -0.02 -0.02 0.15 -0.51 4.01 3.61 1x68A20 SER 2 H -0.02 0.16 0.12 -0.55 8.46 8.18 1x68A20 SER 2 HA -0.02 0.20 0.63 -0.75 4.49 4.55 1x68A20 SER 2 HB2 -0.02 -0.12 0.18 -0.04 3.95 3.95 1x68A20 SER 2 HB3 -0.02 0.15 -0.00 -0.04 3.93 4.02 1x68A20 SER 3 H -0.02 0.17 0.15 -0.55 8.46 8.21 1x68A20 SER 3 HA -0.02 0.02 0.33 -0.75 4.49 4.07 1x68A20 SER 3 HB2 -0.01 -0.06 -0.13 -0.04 3.95 3.70 1x68A20 SER 3 HB3 -0.02 0.15 0.04 -0.04 3.93 4.06 1x68A20 GLY 4 H -0.03 0.07 -0.49 -0.55 8.43 7.43 1x68A20 GLY 4 HA2 -0.04 0.14 0.76 -0.51 4.01 4.36 1x68A20 GLY 4 HA3 -0.04 0.06 0.20 -0.51 4.01 3.72 1x68A20 SER 5 H -0.06 0.16 0.15 -0.55 8.46 8.16 1x68A20 SER 5 HA -0.06 0.17 0.82 -0.75 4.49 4.67 1x68A20 SER 5 HB2 -0.10 -0.02 0.00 -0.04 3.95 3.78 1x68A20 SER 5 HB3 -0.10 0.05 0.07 -0.04 3.93 3.90 1x68A20 SER 6 H -0.09 0.29 0.17 -0.55 8.46 8.29 1x68A20 SER 6 HA -0.12 0.11 0.71 -0.75 4.49 4.44 1x68A20 SER 6 HB2 -0.07 0.02 -0.09 -0.04 3.95 3.77 1x68A20 SER 6 HB3 -0.09 -0.05 0.02 -0.04 3.93 3.76 1x68A20 GLY 7 H -0.15 0.08 0.11 -0.55 8.43 7.92 1x68A20 GLY 7 HA2 -0.15 -0.05 0.39 -0.51 4.01 3.68 1x68A20 GLY 7 HA3 -0.11 0.14 0.37 -0.51 4.01 3.91 1x68A20 CYS 8 H -0.18 0.36 0.22 -0.55 8.50 8.35 1x68A20 CYS 8 HA -0.35 0.28 0.48 -0.75 4.58 4.23 1x68A20 CYS 8 HB2 -0.33 0.07 0.15 -0.04 2.97 2.81 1x68A20 CYS 8 HB3 0.01 -0.08 0.16 -0.04 2.97 3.02 1x68A20 VAL 9 H -0.87 0.49 0.37 -0.55 8.24 7.69 1x68A20 VAL 9 HA -0.31 0.11 0.31 -0.75 4.13 3.49 1x68A20 VAL 9 HB -1.57 -0.04 0.09 -0.04 2.12 0.56 1x68A20 VAL 9 HG13 -0.14 0.01 0.01 -0.04 0.97 0.82 1x68A20 VAL 9 HG23 -0.84 0.04 0.10 -0.04 0.95 0.21 1x68A20 ALA 10 H -0.20 -0.02 -0.42 -0.55 8.40 7.21 1x68A20 ALA 10 HA 0.14 0.17 0.55 -0.75 4.34 4.45 1x68A20 ALA 10 HB3 0.38 -0.01 0.10 -0.04 1.41 1.83 1x68A20 CYS 11 H -0.02 0.36 -0.16 -0.55 8.50 8.14 1x68A20 CYS 11 HA 0.04 0.14 0.43 -0.75 4.58 4.43 1x68A20 CYS 11 HB2 0.06 0.03 0.11 -0.04 2.97 3.12 1x68A20 CYS 11 HB3 0.10 0.04 -0.20 -0.04 2.97 2.87 1x68A20 SER 12 H -0.05 0.48 0.17 -0.55 8.46 8.52 1x68A20 SER 12 HA -0.08 0.08 0.24 -0.75 4.49 3.97 1x68A20 SER 12 HB2 -0.05 -0.00 -0.06 -0.04 3.95 3.80 1x68A20 SER 12 HB3 -0.02 0.07 0.05 -0.04 3.93 3.99 1x68A20 LYS 13 H -0.01 -0.04 0.04 -0.55 8.42 7.85 1x68A20 LYS 13 HA 0.01 0.29 0.87 -0.75 4.32 4.73 1x68A20 LYS 13 HB2 0.15 -0.16 -0.04 -0.04 1.87 1.78 1x68A20 LYS 13 HB3 0.07 0.08 -0.06 -0.04 1.79 1.83 1x68A20 LYS 13 HG2 0.03 0.20 -0.37 -0.04 1.46 1.28 1x68A20 LYS 13 HG3 0.05 -0.06 -0.08 -0.04 1.46 1.33 1x68A20 LYS 13 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 1x68A20 LYS 13 HD3 0.01 0.06 0.09 -0.04 1.68 1.81 1x68A20 LYS 13 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 1x68A20 LYS 13 HE3 0.01 0.10 0.00 -0.04 2.99 3.06 1x68A20 PRO 14 HA -0.05 -0.03 0.35 -0.51 4.44 4.21 1x68A20 PRO 14 HB2 -0.02 0.06 0.03 -0.04 2.28 2.31 1x68A20 PRO 14 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1x68A20 PRO 14 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1x68A20 PRO 14 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1x68A20 PRO 14 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 1x68A20 PRO 14 HD3 -0.01 0.22 0.16 -0.04 3.65 3.99 1x68A20 ILE 15 H -0.09 0.06 0.26 -0.55 8.25 7.93 1x68A20 ILE 15 HA 0.02 0.10 0.62 -0.75 4.18 4.17 1x68A20 ILE 15 HB -0.21 0.01 0.10 -0.04 1.89 1.75 1x68A20 ILE 15 HG12 -0.34 0.01 -0.02 -0.04 1.49 1.10 1x68A20 ILE 15 HG13 -0.21 0.06 0.08 -0.04 1.21 1.10 1x68A20 ILE 15 HG23 -0.25 0.04 0.01 -0.04 0.93 0.69 1x68A20 ILE 15 HD13 -0.32 -0.00 -0.19 -0.04 0.88 0.33 1x68A20 SER 16 H -0.02 0.06 0.10 -0.55 8.46 8.06 1x68A20 SER 16 HA -0.02 0.15 0.45 -0.75 4.49 4.31 1x68A20 SER 16 HB2 0.01 -0.12 -0.09 -0.04 3.95 3.71 1x68A20 SER 16 HB3 0.01 0.04 -0.01 -0.04 3.93 3.92 1x68A20 GLY 17 H -0.03 0.19 0.10 -0.55 8.43 8.14 1x68A20 GLY 17 HA2 -0.08 0.16 0.31 -0.51 4.01 3.89 1x68A20 GLY 17 HA3 -0.04 0.09 0.40 -0.51 4.01 3.94 1x68A20 LEU 18 H -0.12 0.65 -0.04 -0.55 8.37 8.31 1x68A20 LEU 18 HA 0.03 0.01 0.26 -0.75 4.35 3.89 1x68A20 LEU 18 HB2 -0.01 0.16 -0.19 -0.04 1.64 1.56 1x68A20 LEU 18 HB3 0.05 0.01 0.15 -0.04 1.64 1.81 1x68A20 LEU 18 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 1x68A20 LEU 18 HD13 -0.18 0.03 -0.04 -0.04 0.93 0.69 1x68A20 LEU 18 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.82 1x68A20 THR 19 H 0.01 0.08 -0.91 -0.55 8.28 6.92 1x68A20 THR 19 HA 0.03 0.13 0.19 -0.75 4.39 3.99 1x68A20 THR 19 HB 0.01 0.10 0.01 -0.04 4.32 4.40 1x68A20 THR 19 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.01 1x68A20 GLY 20 H 0.11 0.17 -0.64 -0.55 8.43 7.52 1x68A20 GLY 20 HA2 0.06 0.06 0.27 -0.51 4.01 3.90 1x68A20 GLY 20 HA3 0.05 0.18 0.81 -0.51 4.01 4.54 1x68A20 ALA 21 H 0.19 -0.09 -0.12 -0.55 8.40 7.84 1x68A20 ALA 21 HA 0.12 0.14 0.52 -0.75 4.34 4.36 1x68A20 ALA 21 HB3 0.22 -0.00 -0.04 -0.04 1.41 1.55 1x68A20 LYS 22 H 0.13 0.15 0.09 -0.55 8.42 8.24 1x68A20 LYS 22 HA -0.08 0.20 0.81 -0.75 4.32 4.50 1x68A20 LYS 22 HB2 0.03 0.05 0.07 -0.04 1.87 1.98 1x68A20 LYS 22 HB3 0.05 -0.06 0.20 -0.04 1.79 1.94 1x68A20 LYS 22 HG2 -0.04 0.06 0.04 -0.04 1.46 1.47 1x68A20 LYS 22 HG3 -0.00 0.01 0.02 -0.04 1.46 1.44 1x68A20 LYS 22 HD2 0.01 -0.09 -0.07 -0.04 1.69 1.50 1x68A20 LYS 22 HD3 -0.06 0.07 -0.13 -0.04 1.68 1.51 1x68A20 LYS 22 HE2 -0.06 0.04 -0.00 -0.04 2.99 2.92 1x68A20 LYS 22 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1x68A20 PHE 23 H -0.45 0.37 0.14 -0.55 8.34 7.84 1x68A20 PHE 23 HA 0.02 0.00 0.71 -0.75 4.62 4.60 1x68A20 PHE 23 HB2 -0.04 0.12 0.12 -0.04 3.15 3.32 1x68A20 PHE 23 HB3 -0.00 -0.07 -0.13 -0.04 3.06 2.81 1x68A20 PHE 23 HD2 -0.01 -0.02 -0.42 -0.04 7.28 6.78 1x68A20 PHE 23 HE2 -0.01 -0.03 -0.10 -0.04 7.38 7.20 1x68A20 PHE 23 HZ -0.01 0.03 -0.03 -0.04 7.32 7.26 1x68A20 ILE 24 H 0.15 0.64 0.28 -0.55 8.25 8.77 1x68A20 ILE 24 HA -0.16 0.19 0.80 -0.75 4.18 4.26 1x68A20 ILE 24 HB -0.53 -0.05 -0.10 -0.04 1.89 1.17 1x68A20 ILE 24 HG12 -0.05 -0.10 -0.41 -0.04 1.49 0.90 1x68A20 ILE 24 HG13 -0.19 0.02 -0.18 -0.04 1.21 0.81 1x68A20 ILE 24 HG23 -0.57 0.03 -0.03 -0.04 0.93 0.32 1x68A20 ILE 24 HD13 -0.10 0.06 -0.17 -0.04 0.88 0.62 1x68A20 CYS 25 H -0.07 0.30 0.15 -0.55 8.50 8.34 1x68A20 CYS 25 HA 0.20 0.29 0.78 -0.75 4.58 5.10 1x68A20 CYS 25 HB2 0.23 0.03 -0.15 -0.04 2.97 3.04 1x68A20 CYS 25 HB3 0.09 -0.01 0.02 -0.04 2.97 3.03 1x68A20 PHE 26 H 0.37 0.85 0.05 -0.55 8.34 9.06 1x68A20 PHE 26 HA 0.06 0.06 0.67 -0.75 4.62 4.66 1x68A20 PHE 26 HB2 -0.13 0.03 -0.18 -0.04 3.15 2.83 1x68A20 PHE 26 HB3 0.09 0.01 -0.02 -0.04 3.06 3.10 1x68A20 PHE 26 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 1x68A20 PHE 26 HE2 0.20 0.02 -0.08 -0.04 7.38 7.48 1x68A20 PHE 26 HZ 0.25 0.01 -0.09 -0.04 7.32 7.45 1x68A20 GLN 27 H -0.19 0.17 0.06 -0.55 8.47 7.97 1x68A20 GLN 27 HA -0.15 0.04 0.35 -0.75 4.36 3.84 1x68A20 GLN 27 HB2 -0.64 0.05 -0.27 -0.04 2.15 1.26 1x68A20 GLN 27 HB3 -0.18 0.05 0.22 -0.04 2.02 2.06 1x68A20 GLN 27 HG2 -0.26 0.04 0.00 -0.04 2.40 2.14 1x68A20 GLN 27 HG3 -0.18 0.02 0.05 -0.04 2.39 2.24 1x68A20 GLN 27 HE21 -0.20 -0.03 0.10 -0.04 6.97 6.80 1x68A20 GLN 27 HE22 -0.08 0.04 0.03 -0.04 7.69 7.64 1x68A20 ASP 28 H -0.01 0.05 -0.12 -0.55 8.40 7.78 1x68A20 ASP 28 HA 0.01 -0.01 0.24 -0.75 4.63 4.12 1x68A20 ASP 28 HB2 -0.03 0.15 -0.16 -0.04 2.71 2.63 1x68A20 ASP 28 HB3 -0.03 0.02 0.05 -0.04 2.70 2.71 1x68A20 SER 29 H 0.06 0.40 -0.95 -0.55 8.46 7.43 1x68A20 SER 29 HA -0.17 0.08 0.59 -0.75 4.49 4.24 1x68A20 SER 29 HB2 0.25 0.19 0.09 -0.04 3.95 4.45 1x68A20 SER 29 HB3 -0.73 -0.06 0.02 -0.04 3.93 3.12 1x68A20 GLN 30 H -0.32 0.21 0.18 -0.55 8.47 8.00 1x68A20 GLN 30 HA 0.19 0.25 1.02 -0.75 4.36 5.07 1x68A20 GLN 30 HB2 -0.19 -0.05 0.04 -0.04 2.15 1.92 1x68A20 GLN 30 HB3 -0.06 0.03 0.03 -0.04 2.02 1.97 1x68A20 GLN 30 HG2 0.08 0.01 -0.14 -0.04 2.40 2.31 1x68A20 GLN 30 HG3 -0.03 0.06 -0.43 -0.04 2.39 1.94 1x68A20 GLN 30 HE21 -0.66 -0.01 -0.08 -0.04 6.97 6.18 1x68A20 GLN 30 HE22 -0.40 0.00 -0.04 -0.04 7.69 7.22 1x68A20 TRP 31 H 0.29 0.65 0.26 -0.55 7.97 8.63 1x68A20 TRP 31 HA -0.08 0.02 0.82 -0.75 4.62 4.63 1x68A20 TRP 31 HB2 -0.13 -0.01 -0.09 -0.04 3.23 2.96 1x68A20 TRP 31 HB3 0.14 0.10 -0.09 -0.04 3.23 3.34 1x68A20 TRP 31 HD1 0.15 0.24 0.09 -0.04 7.22 7.66 1x68A20 TRP 31 HE1 0.10 0.08 -0.04 -0.04 10.20 10.30 1x68A20 TRP 31 HE3 -0.03 -0.05 -0.43 -0.04 7.59 7.04 1x68A20 TRP 31 HZ2 0.12 0.05 -0.05 -0.04 7.44 7.52 1x68A20 TRP 31 HZ3 0.18 0.22 -0.09 -0.04 7.13 7.40 1x68A20 TRP 31 HH2 0.20 0.08 -0.04 -0.04 7.19 7.38 1x68A20 HIS 32 H 0.31 0.15 0.12 -0.55 8.41 8.45 1x68A20 HIS 32 HA 0.14 0.20 0.76 -0.75 4.63 4.98 1x68A20 HIS 32 HB2 0.13 -0.07 0.13 -0.04 3.26 3.42 1x68A20 HIS 32 HB3 0.10 0.04 0.11 -0.04 3.20 3.41 1x68A20 HIS 32 HD2 0.08 0.05 0.07 -0.04 6.97 7.13 1x68A20 HIS 32 HE1 0.01 0.05 -0.05 -0.04 7.75 7.72 1x68A20 SER 33 H 0.19 0.31 0.15 -0.55 8.46 8.56 1x68A20 SER 33 HA 0.07 0.07 0.20 -0.75 4.49 4.08 1x68A20 SER 33 HB2 0.06 0.04 -0.06 -0.04 3.95 3.95 1x68A20 SER 33 HB3 0.07 0.03 0.00 -0.04 3.93 3.99 1x68A20 GLU 34 H 0.16 -0.13 -0.65 -0.55 8.60 7.43 1x68A20 GLU 34 HA 0.07 0.22 0.82 -0.75 4.29 4.64 1x68A20 GLU 34 HB2 0.04 0.08 0.04 -0.04 2.09 2.20 1x68A20 GLU 34 HB3 0.06 -0.08 0.00 -0.04 1.99 1.93 1x68A20 GLU 34 HG2 0.02 0.02 -0.04 -0.04 2.34 2.29 1x68A20 GLU 34 HG3 0.06 -0.04 -0.18 -0.04 2.34 2.14 1x68A20 CYS 35 H 0.21 -0.11 -0.12 -0.55 8.50 7.93 1x68A20 CYS 35 HA 0.14 0.20 0.44 -0.75 4.58 4.60 1x68A20 CYS 35 HB2 0.37 -0.19 0.13 -0.04 2.97 3.23 1x68A20 CYS 35 HB3 0.28 0.06 0.16 -0.04 2.97 3.44 1x68A20 PHE 36 H 0.17 0.24 -0.83 -0.55 8.34 7.37 1x68A20 PHE 36 HA -0.34 0.14 0.72 -0.75 4.62 4.38 1x68A20 PHE 36 HB2 -0.07 0.03 -0.16 -0.04 3.15 2.91 1x68A20 PHE 36 HB3 -0.13 -0.04 0.00 -0.04 3.06 2.86 1x68A20 PHE 36 HD2 -0.92 -0.03 -0.12 -0.04 7.28 6.16 1x68A20 PHE 36 HE2 -1.17 0.04 -0.14 -0.04 7.38 6.07 1x68A20 PHE 36 HZ -1.07 0.02 -0.13 -0.04 7.32 6.10 1x68A20 ASN 37 H -0.34 0.27 -0.08 -0.55 8.53 7.83 1x68A20 ASN 37 HA -0.23 0.07 0.56 -0.75 4.76 4.40 1x68A20 ASN 37 HB2 -0.07 -0.06 -0.68 -0.04 2.88 2.03 1x68A20 ASN 37 HB3 -0.05 0.10 -0.51 -0.04 2.79 2.29 1x68A20 ASN 37 HD21 0.02 0.13 -0.18 -0.04 7.03 6.97 1x68A20 ASN 37 HD22 0.04 0.01 -0.13 -0.04 7.74 7.61 1x68A20 CYS 38 H -0.10 0.72 -0.01 -0.55 8.50 8.56 1x68A20 CYS 38 HA -0.08 0.12 0.37 -0.75 4.58 4.23 1x68A20 CYS 38 HB2 -0.01 0.17 0.09 -0.04 2.97 3.17 1x68A20 CYS 38 HB3 0.01 -0.21 0.15 -0.04 2.97 2.87 1x68A20 GLY 39 H -0.04 0.67 0.41 -0.55 8.43 8.93 1x68A20 GLY 39 HA2 0.02 0.09 0.23 -0.51 4.01 3.84 1x68A20 GLY 39 HA3 0.07 0.07 0.42 -0.51 4.01 4.07 1x68A20 LYS 40 H 0.25 -0.01 -0.30 -0.55 8.42 7.80 1x68A20 LYS 40 HA 0.05 0.18 0.53 -0.75 4.32 4.33 1x68A20 LYS 40 HB2 -0.02 -0.13 0.01 -0.04 1.87 1.69 1x68A20 LYS 40 HB3 -0.06 0.06 -0.04 -0.04 1.79 1.71 1x68A20 LYS 40 HG2 -0.06 0.08 -0.00 -0.04 1.46 1.44 1x68A20 LYS 40 HG3 -0.16 -0.05 -0.08 -0.04 1.46 1.13 1x68A20 LYS 40 HD2 -0.56 -0.05 -0.06 -0.04 1.69 0.98 1x68A20 LYS 40 HD3 -0.20 0.03 -0.01 -0.04 1.68 1.46 1x68A20 LYS 40 HE2 -0.15 0.02 -0.03 -0.04 2.99 2.78 1x68A20 LYS 40 HE3 -0.46 -0.01 -0.08 -0.04 2.99 2.40 1x68A20 CYS 41 H 0.03 0.19 -0.12 -0.55 8.50 8.05 1x68A20 CYS 41 HA 0.01 0.22 0.60 -0.75 4.58 4.65 1x68A20 CYS 41 HB2 -0.00 0.06 0.14 -0.04 2.97 3.13 1x68A20 CYS 41 HB3 -0.01 0.03 -0.25 -0.04 2.97 2.69 1x68A20 SER 42 H 0.00 0.59 0.15 -0.55 8.46 8.66 1x68A20 SER 42 HA -0.01 0.03 0.16 -0.75 4.49 3.92 1x68A20 SER 42 HB2 0.01 0.15 0.05 -0.04 3.95 4.12 1x68A20 SER 42 HB3 0.01 -0.03 0.06 -0.04 3.93 3.92 1x68A20 VAL 43 H -0.01 0.01 -0.27 -0.55 8.24 7.42 1x68A20 VAL 43 HA -0.01 0.11 0.51 -0.75 4.13 3.99 1x68A20 VAL 43 HB -0.01 0.04 0.05 -0.04 2.12 2.15 1x68A20 VAL 43 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.85 1x68A20 VAL 43 HG23 -0.01 0.06 0.01 -0.04 0.95 0.96 1x68A20 SER 44 H -0.01 0.12 0.22 -0.55 8.46 8.24 1x68A20 SER 44 HA -0.05 0.19 0.51 -0.75 4.49 4.39 1x68A20 SER 44 HB2 0.01 0.07 0.21 -0.04 3.95 4.20 1x68A20 SER 44 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.02 1x68A20 LEU 45 H -0.10 0.46 0.25 -0.55 8.37 8.43 1x68A20 LEU 45 HA -0.06 0.17 0.63 -0.75 4.35 4.34 1x68A20 LEU 45 HB2 -0.56 -0.01 -0.21 -0.04 1.64 0.82 1x68A20 LEU 45 HB3 -0.24 0.02 -0.06 -0.04 1.64 1.32 1x68A20 LEU 45 HG -0.23 -0.03 -0.33 -0.04 1.64 1.01 1x68A20 LEU 45 HD13 -0.34 -0.02 -0.43 -0.04 0.93 0.10 1x68A20 LEU 45 HD23 -0.05 0.04 -0.19 -0.04 0.89 0.65 1x68A20 VAL 46 H 0.04 0.08 0.04 -0.55 8.24 7.85 1x68A20 VAL 46 HA 0.08 -0.00 0.46 -0.75 4.13 3.91 1x68A20 VAL 46 HB 0.04 0.06 0.16 -0.04 2.12 2.35 1x68A20 VAL 46 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.88 1x68A20 VAL 46 HG23 0.13 0.00 0.04 -0.04 0.95 1.08 1x68A20 GLY 47 H 0.03 0.11 0.22 -0.55 8.43 8.25 1x68A20 GLY 47 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1x68A20 GLY 47 HA3 0.02 0.10 0.46 -0.51 4.01 4.08 1x68A20 LYS 48 H 0.05 0.50 -0.19 -0.55 8.42 8.22 1x68A20 LYS 48 HA 0.03 0.13 0.74 -0.75 4.32 4.47 1x68A20 LYS 48 HB2 0.02 -0.11 0.11 -0.04 1.87 1.84 1x68A20 LYS 48 HB3 0.01 0.06 -0.20 -0.04 1.79 1.63 1x68A20 LYS 48 HG2 0.00 0.03 -0.27 -0.04 1.46 1.17 1x68A20 LYS 48 HG3 0.02 0.02 -0.28 -0.04 1.46 1.18 1x68A20 LYS 48 HD2 -0.01 0.08 -0.00 -0.04 1.69 1.71 1x68A20 LYS 48 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 1x68A20 LYS 48 HE2 -0.00 -0.09 -0.01 -0.04 2.99 2.85 1x68A20 LYS 48 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1x68A20 GLY 49 H 0.02 0.10 0.13 -0.55 8.43 8.14 1x68A20 GLY 49 HA2 0.01 0.05 0.48 -0.51 4.01 4.04 1x68A20 GLY 49 HA3 -0.01 0.01 0.37 -0.51 4.01 3.86 1x68A20 PHE 50 H -0.09 0.15 0.29 -0.55 8.34 8.13 1x68A20 PHE 50 HA -0.09 0.17 0.90 -0.75 4.62 4.84 1x68A20 PHE 50 HB2 -0.26 -0.00 0.14 -0.04 3.15 2.98 1x68A20 PHE 50 HB3 -0.18 0.08 -0.01 -0.04 3.06 2.91 1x68A20 PHE 50 HD2 -0.21 0.11 -0.03 -0.04 7.28 7.11 1x68A20 PHE 50 HE2 -0.22 -0.01 -0.07 -0.04 7.38 7.04 1x68A20 PHE 50 HZ 0.07 -0.02 -0.04 -0.04 7.32 7.29 1x68A20 LEU 51 H 0.11 0.50 0.34 -0.55 8.37 8.77 1x68A20 LEU 51 HA -0.17 0.15 0.69 -0.75 4.35 4.27 1x68A20 LEU 51 HB2 0.10 -0.08 -0.16 -0.04 1.64 1.45 1x68A20 LEU 51 HB3 0.05 0.03 -0.04 -0.04 1.64 1.63 1x68A20 LEU 51 HG -0.09 0.14 -0.10 -0.04 1.64 1.56 1x68A20 LEU 51 HD13 -0.00 -0.04 -0.55 -0.04 0.93 0.29 1x68A20 LEU 51 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 1x68A20 THR 52 H 0.00 0.24 0.09 -0.55 8.28 8.07 1x68A20 THR 52 HA -0.04 0.33 1.05 -0.75 4.39 4.97 1x68A20 THR 52 HB 0.10 0.05 0.04 -0.04 4.32 4.47 1x68A20 THR 52 HG23 0.28 -0.01 -0.17 -0.04 1.22 1.28 1x68A20 GLN 53 H -0.02 0.48 0.15 -0.55 8.47 8.53 1x68A20 GLN 53 HA 0.09 0.13 0.67 -0.75 4.36 4.49 1x68A20 GLN 53 HB2 0.17 0.05 -0.22 -0.04 2.15 2.11 1x68A20 GLN 53 HB3 0.41 0.01 -0.13 -0.04 2.02 2.27 1x68A20 GLN 53 HG2 0.12 -0.06 0.01 -0.04 2.40 2.43 1x68A20 GLN 53 HG3 0.08 0.02 0.07 -0.04 2.39 2.53 1x68A20 GLN 53 HE21 0.08 -0.02 -0.17 -0.04 6.97 6.82 1x68A20 GLN 53 HE22 -0.02 0.11 -0.11 -0.04 7.69 7.63 1x68A20 ASN 54 H 0.10 0.20 0.11 -0.55 8.53 8.40 1x68A20 ASN 54 HA 0.08 0.08 0.28 -0.75 4.76 4.45 1x68A20 ASN 54 HB2 0.29 0.09 -0.11 -0.04 2.88 3.11 1x68A20 ASN 54 HB3 0.13 0.05 0.14 -0.04 2.79 3.08 1x68A20 ASN 54 HD21 0.07 0.02 0.00 -0.04 7.03 7.08 1x68A20 ASN 54 HD22 0.05 0.04 -0.11 -0.04 7.74 7.69 1x68A20 LYS 55 H 0.05 -0.01 -0.45 -0.55 8.42 7.46 1x68A20 LYS 55 HA 0.04 -0.00 0.17 -0.75 4.32 3.77 1x68A20 LYS 55 HB2 0.04 0.16 -0.03 -0.04 1.87 2.00 1x68A20 LYS 55 HB3 0.04 0.00 0.14 -0.04 1.79 1.93 1x68A20 LYS 55 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 1x68A20 LYS 55 HG3 0.04 -0.04 -0.04 -0.04 1.46 1.38 1x68A20 LYS 55 HD2 0.05 -0.20 -0.36 -0.04 1.69 1.13 1x68A20 LYS 55 HD3 0.04 0.08 -0.18 -0.04 1.68 1.57 1x68A20 LYS 55 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.91 1x68A20 LYS 55 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.92 1x68A20 GLU 56 H -0.08 0.37 -0.41 -0.55 8.60 7.93 1x68A20 GLU 56 HA -0.14 0.15 0.73 -0.75 4.29 4.27 1x68A20 GLU 56 HB2 -0.37 0.08 -0.03 -0.04 2.09 1.73 1x68A20 GLU 56 HB3 -0.53 -0.13 0.11 -0.04 1.99 1.41 1x68A20 GLU 56 HG2 -0.03 0.04 -0.01 -0.04 2.34 2.30 1x68A20 GLU 56 HG3 0.02 0.25 -0.25 -0.04 2.34 2.31 1x68A20 ILE 57 H -0.50 0.18 0.19 -0.55 8.25 7.58 1x68A20 ILE 57 HA -0.33 0.30 0.98 -0.75 4.18 4.39 1x68A20 ILE 57 HB -0.54 0.01 -0.01 -0.04 1.89 1.31 1x68A20 ILE 57 HG12 -0.27 -0.01 0.14 -0.04 1.49 1.31 1x68A20 ILE 57 HG13 -0.37 -0.09 0.23 -0.04 1.21 0.94 1x68A20 ILE 57 HG23 -0.31 0.01 -0.12 -0.04 0.93 0.47 1x68A20 ILE 57 HD13 -0.66 0.02 0.00 -0.04 0.88 0.19 1x68A20 PHE 58 H -0.11 0.75 0.33 -0.55 8.34 8.76 1x68A20 PHE 58 HA -0.08 -0.00 0.96 -0.75 4.62 4.75 1x68A20 PHE 58 HB2 -0.02 0.04 -0.10 -0.04 3.15 3.02 1x68A20 PHE 58 HB3 -0.03 -0.04 0.06 -0.04 3.06 3.01 1x68A20 PHE 58 HD2 -0.02 -0.11 -0.10 -0.04 7.28 7.00 1x68A20 PHE 58 HE2 -0.00 0.02 -0.20 -0.04 7.38 7.16 1x68A20 PHE 58 HZ 0.00 0.08 -0.13 -0.04 7.32 7.23 1x68A20 CYS 59 H 0.14 0.06 0.16 -0.55 8.50 8.31 1x68A20 CYS 59 HA 0.03 0.30 0.76 -0.75 4.58 4.91 1x68A20 CYS 59 HB2 -0.00 0.14 0.07 -0.04 2.97 3.13 1x68A20 CYS 59 HB3 0.00 0.00 0.05 -0.04 2.97 2.99 1x68A20 GLN 60 H 0.01 0.36 0.10 -0.55 8.47 8.39 1x68A20 GLN 60 HA -0.00 0.11 0.08 -0.75 4.36 3.80 1x68A20 GLN 60 HB2 -0.01 -0.07 0.14 -0.04 2.15 2.17 1x68A20 GLN 60 HB3 -0.01 0.07 -0.03 -0.04 2.02 2.01 1x68A20 GLN 60 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.33 1x68A20 GLN 60 HG3 -0.01 0.16 -0.01 -0.04 2.39 2.50 1x68A20 GLN 60 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 1x68A20 GLN 60 HE22 -0.01 0.00 0.05 -0.04 7.69 7.69 1x68A20 LYS 61 H -0.01 0.11 -0.10 -0.55 8.42 7.87 1x68A20 LYS 61 HA -0.02 0.09 0.23 -0.75 4.32 3.86 1x68A20 LYS 61 HB2 -0.02 -0.03 -0.10 -0.04 1.87 1.69 1x68A20 LYS 61 HB3 -0.02 0.07 -0.00 -0.04 1.79 1.79 1x68A20 LYS 61 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 1x68A20 LYS 61 HG3 -0.01 -0.08 0.04 -0.04 1.46 1.37 1x68A20 LYS 61 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1x68A20 LYS 61 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 1x68A20 LYS 61 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1x68A20 LYS 61 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1x68A20 CYS 62 H -0.02 0.17 -0.61 -0.55 8.50 7.48 1x68A20 CYS 62 HA -0.09 0.16 0.78 -0.75 4.58 4.68 1x68A20 CYS 62 HB2 -0.03 -0.14 0.12 -0.04 2.97 2.88 1x68A20 CYS 62 HB3 -0.28 0.02 -0.02 -0.04 2.97 2.66 1x68A20 GLY 63 H -0.00 0.46 -0.03 -0.55 8.43 8.32 1x68A20 GLY 63 HA2 -0.05 0.11 0.36 -0.51 4.01 3.92 1x68A20 GLY 63 HA3 0.04 -0.07 0.22 -0.51 4.01 3.69 1x68A20 SER 64 H -0.04 0.25 -0.82 -0.55 8.46 7.31 1x68A20 SER 64 HA -0.02 0.02 0.38 -0.75 4.49 4.12 1x68A20 SER 64 HB2 -0.02 0.09 -0.05 -0.04 3.95 3.92 1x68A20 SER 64 HB3 -0.02 -0.02 0.08 -0.04 3.93 3.92 1x68A20 GLY 65 H -0.02 0.43 -0.74 -0.55 8.43 7.56 1x68A20 GLY 65 HA2 -0.01 0.05 0.39 -0.51 4.01 3.92 1x68A20 GLY 65 HA3 -0.02 0.01 0.32 -0.51 4.01 3.81 1x68A20 MET 66 H -0.01 0.09 0.12 -0.55 8.47 8.12 1x68A20 MET 66 HA 0.00 0.12 0.48 -0.75 4.52 4.37 1x68A20 MET 66 HB2 -0.00 0.00 0.01 -0.04 2.15 2.12 1x68A20 MET 66 HB3 0.00 -0.01 0.08 -0.04 2.03 2.06 1x68A20 MET 66 HG2 -0.00 0.03 0.03 -0.04 2.63 2.65 1x68A20 MET 66 HG3 -0.00 0.04 0.01 -0.04 2.56 2.56 1x68A20 MET 66 HE3 -0.01 0.02 -0.00 -0.04 2.10 2.07 1x68A20 ASP 67 H 0.01 0.15 0.08 -0.55 8.40 8.09 1x68A20 ASP 67 HA 0.02 0.18 0.57 -0.75 4.63 4.65 1x68A20 ASP 67 HB2 0.04 -0.03 0.11 -0.04 2.71 2.79 1x68A20 ASP 67 HB3 0.04 0.02 0.12 -0.04 2.70 2.83 1x68A20 THR 68 H -0.01 0.57 -0.38 -0.55 8.28 7.92 1x68A20 THR 68 HA -0.00 0.01 0.35 -0.75 4.39 4.00 1x68A20 THR 68 HB -0.01 0.01 0.01 -0.04 4.32 4.28 1x68A20 THR 68 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 1x68A20 ASP 69 H 0.01 0.33 0.34 -0.55 8.40 8.52 1x68A20 ASP 69 HA 0.00 0.10 0.53 -0.75 4.63 4.51 1x68A20 ASP 69 HB2 0.02 0.05 -0.30 -0.04 2.71 2.44 1x68A20 ASP 69 HB3 0.02 -0.00 -0.10 -0.04 2.70 2.58 1x68A20 ILE 70 H 0.01 0.18 0.04 -0.55 8.25 7.93 1x68A20 ILE 70 HA 0.01 0.10 0.80 -0.75 4.18 4.33 1x68A20 ILE 70 HB 0.01 -0.02 0.20 -0.04 1.89 2.03 1x68A20 ILE 70 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.37 1x68A20 ILE 70 HG13 0.00 0.01 0.03 -0.04 1.21 1.21 1x68A20 ILE 70 HG23 0.01 0.02 0.02 -0.04 0.93 0.93 1x68A20 ILE 70 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1x68A20 SER 71 H 0.01 0.25 0.07 -0.55 8.46 8.25 1x68A20 SER 71 HA 0.02 0.01 0.36 -0.75 4.49 4.12 1x68A20 SER 71 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 1x68A20 SER 71 HB3 0.01 0.06 0.10 -0.04 3.93 4.06 1x68A20 GLY 72 H 0.01 0.14 0.17 -0.55 8.43 8.21 1x68A20 GLY 72 HA2 0.01 0.20 0.76 -0.51 4.01 4.46 1x68A20 GLY 72 HA3 0.01 -0.00 0.34 -0.51 4.01 3.85 1x68A20 PRO 73 HA 0.01 0.11 0.33 -0.51 4.44 4.38 1x68A20 PRO 73 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1x68A20 PRO 73 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1x68A20 PRO 73 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1x68A20 PRO 73 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1x68A20 PRO 73 HD2 0.01 0.10 0.22 -0.04 3.68 3.96 1x68A20 PRO 73 HD3 0.01 0.16 0.18 -0.04 3.65 3.95 1x68A20 SER 74 H 0.01 0.01 -0.43 -0.55 8.46 7.51 1x68A20 SER 74 HA 0.01 0.03 0.41 -0.75 4.49 4.19 1x68A20 SER 74 HB2 0.02 -0.02 0.12 -0.04 3.95 4.02 1x68A20 SER 74 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 1x68A20 SER 75 H 0.01 0.17 0.33 -0.55 8.46 8.43 1x68A20 SER 75 HA 0.01 0.13 0.72 -0.75 4.49 4.61 1x68A20 SER 75 HB2 0.01 0.08 -0.13 -0.04 3.95 3.87 1x68A20 SER 75 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1x68A20 GLY 76 H 0.01 0.35 0.06 -0.55 8.43 8.30 1x68A20 GLY 76 HA2 0.01 0.16 0.37 -0.51 4.01 4.04 1x68A20 GLY 76 HA3 0.01 0.07 0.17 -0.51 4.01 3.76