============================================================================= 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 -10.879 -14.445 0.955 -99.200 -91.000 PHE 26 1.000 -4.388 -2.461 -1.012 -99.200 -91.000 TRP 31 1.040 -4.790 -6.315 6.245 -99.200 -91.000 TRP6 31 1.020 -3.358 -5.684 4.432 -99.200 -91.000 HIS 32 0.900 -9.654 -12.382 9.239 -99.200 -91.000 PHE 36 1.000 -8.798 -3.014 3.197 -99.200 -91.000 PHE 50 1.000 -7.875 1.171 0.094 -99.200 -91.000 PHE 58 1.000 -1.840 5.862 6.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x68A16 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.65 1x68A16 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 1x68A16 SER 2 H -0.00 0.24 0.18 -0.55 8.46 8.33 1x68A16 SER 2 HA -0.00 0.10 0.49 -0.75 4.49 4.32 1x68A16 SER 2 HB2 -0.00 0.15 -0.26 -0.04 3.95 3.80 1x68A16 SER 2 HB3 -0.00 -0.04 -0.07 -0.04 3.93 3.77 1x68A16 SER 3 H -0.01 0.37 0.24 -0.55 8.46 8.51 1x68A16 SER 3 HA -0.01 0.10 0.45 -0.75 4.49 4.28 1x68A16 SER 3 HB2 -0.01 -0.01 -0.05 -0.04 3.95 3.85 1x68A16 SER 3 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.96 1x68A16 GLY 4 H -0.02 0.21 0.16 -0.55 8.43 8.23 1x68A16 GLY 4 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 1x68A16 GLY 4 HA3 -0.02 0.17 0.58 -0.51 4.01 4.23 1x68A16 SER 5 H -0.02 0.21 0.11 -0.55 8.46 8.21 1x68A16 SER 5 HA -0.03 0.08 0.59 -0.75 4.49 4.37 1x68A16 SER 5 HB2 -0.03 0.05 -0.21 -0.04 3.95 3.73 1x68A16 SER 5 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 1x68A16 SER 6 H -0.05 0.08 0.12 -0.55 8.46 8.06 1x68A16 SER 6 HA -0.09 0.10 0.42 -0.75 4.49 4.16 1x68A16 SER 6 HB2 -0.07 0.02 0.12 -0.04 3.95 3.97 1x68A16 SER 6 HB3 -0.08 -0.02 0.10 -0.04 3.93 3.88 1x68A16 GLY 7 H -0.16 0.24 0.17 -0.55 8.43 8.14 1x68A16 GLY 7 HA2 -0.20 -0.02 0.28 -0.51 4.01 3.56 1x68A16 GLY 7 HA3 -0.13 0.28 0.51 -0.51 4.01 4.16 1x68A16 CYS 8 H -0.25 0.34 0.19 -0.55 8.50 8.24 1x68A16 CYS 8 HA -0.37 0.32 0.62 -0.75 4.58 4.39 1x68A16 CYS 8 HB2 -0.61 0.10 0.17 -0.04 2.97 2.58 1x68A16 CYS 8 HB3 -0.01 -0.11 0.15 -0.04 2.97 2.96 1x68A16 VAL 9 H -0.51 0.25 0.31 -0.55 8.24 7.74 1x68A16 VAL 9 HA -0.14 0.12 0.32 -0.75 4.13 3.68 1x68A16 VAL 9 HB -0.51 -0.04 0.17 -0.04 2.12 1.70 1x68A16 VAL 9 HG13 0.03 0.02 0.04 -0.04 0.97 1.02 1x68A16 VAL 9 HG23 -0.40 0.04 0.14 -0.04 0.95 0.70 1x68A16 ALA 10 H 0.05 -0.04 -0.52 -0.55 8.40 7.34 1x68A16 ALA 10 HA 0.10 0.20 0.66 -0.75 4.34 4.55 1x68A16 ALA 10 HB3 0.21 -0.00 0.04 -0.04 1.41 1.61 1x68A16 CYS 11 H 0.03 0.30 -0.07 -0.55 8.50 8.21 1x68A16 CYS 11 HA 0.05 0.16 0.33 -0.75 4.58 4.36 1x68A16 CYS 11 HB2 0.07 0.03 0.11 -0.04 2.97 3.14 1x68A16 CYS 11 HB3 0.11 0.05 -0.18 -0.04 2.97 2.91 1x68A16 SER 12 H -0.01 0.42 0.18 -0.55 8.46 8.50 1x68A16 SER 12 HA -0.05 0.04 0.19 -0.75 4.49 3.92 1x68A16 SER 12 HB2 -0.02 -0.11 0.17 -0.04 3.95 3.94 1x68A16 SER 12 HB3 -0.03 0.04 -0.00 -0.04 3.93 3.90 1x68A16 LYS 13 H 0.01 0.00 -0.06 -0.55 8.42 7.82 1x68A16 LYS 13 HA 0.02 0.24 0.82 -0.75 4.32 4.65 1x68A16 LYS 13 HB2 0.18 -0.14 -0.05 -0.04 1.87 1.82 1x68A16 LYS 13 HB3 0.08 0.09 -0.08 -0.04 1.79 1.85 1x68A16 LYS 13 HG2 0.04 0.10 -0.01 -0.04 1.46 1.55 1x68A16 LYS 13 HG3 0.06 0.05 -0.21 -0.04 1.46 1.32 1x68A16 LYS 13 HD2 0.05 -0.07 -0.04 -0.04 1.69 1.58 1x68A16 LYS 13 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1x68A16 LYS 13 HE2 0.03 0.03 -0.02 -0.04 2.99 2.98 1x68A16 LYS 13 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 1x68A16 PRO 14 HA -0.04 0.23 0.43 -0.51 4.44 4.55 1x68A16 PRO 14 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 1x68A16 PRO 14 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 1x68A16 PRO 14 HG2 0.02 0.00 0.09 -0.04 2.03 2.10 1x68A16 PRO 14 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1x68A16 PRO 14 HD2 0.02 0.09 0.20 -0.04 3.68 3.94 1x68A16 PRO 14 HD3 0.00 0.17 0.13 -0.04 3.65 3.91 1x68A16 ILE 15 H -0.07 0.17 0.25 -0.55 8.25 8.06 1x68A16 ILE 15 HA 0.11 0.03 0.63 -0.75 4.18 4.20 1x68A16 ILE 15 HB -0.21 -0.00 0.10 -0.04 1.89 1.74 1x68A16 ILE 15 HG12 -0.28 -0.02 -0.03 -0.04 1.49 1.12 1x68A16 ILE 15 HG13 -0.20 0.04 0.13 -0.04 1.21 1.14 1x68A16 ILE 15 HG23 -0.22 0.06 -0.09 -0.04 0.93 0.65 1x68A16 ILE 15 HD13 -0.37 0.01 -0.16 -0.04 0.88 0.31 1x68A16 SER 16 H 0.13 0.06 0.11 -0.55 8.46 8.22 1x68A16 SER 16 HA 0.05 0.12 0.53 -0.75 4.49 4.44 1x68A16 SER 16 HB2 0.07 0.06 0.09 -0.04 3.95 4.13 1x68A16 SER 16 HB3 0.12 0.02 0.08 -0.04 3.93 4.11 1x68A16 GLY 17 H 0.08 0.08 0.12 -0.55 8.43 8.17 1x68A16 GLY 17 HA2 0.15 0.20 0.59 -0.51 4.01 4.44 1x68A16 GLY 17 HA3 0.08 0.03 0.34 -0.51 4.01 3.95 1x68A16 LEU 18 H 0.12 0.20 0.12 -0.55 8.37 8.27 1x68A16 LEU 18 HA -0.04 0.18 0.35 -0.75 4.35 4.08 1x68A16 LEU 18 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 1x68A16 LEU 18 HB3 -0.02 0.03 0.17 -0.04 1.64 1.79 1x68A16 LEU 18 HG 0.24 -0.02 0.05 -0.04 1.64 1.88 1x68A16 LEU 18 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 1x68A16 LEU 18 HD23 -0.16 0.03 0.02 -0.04 0.89 0.73 1x68A16 THR 19 H 0.05 0.07 -1.03 -0.55 8.28 6.82 1x68A16 THR 19 HA 0.00 0.11 0.34 -0.75 4.39 4.09 1x68A16 THR 19 HB 0.02 -0.05 0.01 -0.04 4.32 4.26 1x68A16 THR 19 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1x68A16 GLY 20 H -0.03 0.23 -0.97 -0.55 8.43 7.12 1x68A16 GLY 20 HA2 -0.04 0.02 0.21 -0.51 4.01 3.69 1x68A16 GLY 20 HA3 -0.02 0.17 0.74 -0.51 4.01 4.40 1x68A16 ALA 21 H -0.00 0.15 -0.15 -0.55 8.40 7.85 1x68A16 ALA 21 HA 0.03 0.11 0.74 -0.75 4.34 4.47 1x68A16 ALA 21 HB3 0.16 0.04 -0.01 -0.04 1.41 1.56 1x68A16 LYS 22 H -0.03 0.23 0.10 -0.55 8.42 8.17 1x68A16 LYS 22 HA -0.32 0.09 0.56 -0.75 4.32 3.91 1x68A16 LYS 22 HB2 -0.08 0.01 0.05 -0.04 1.87 1.81 1x68A16 LYS 22 HB3 -0.09 0.05 0.05 -0.04 1.79 1.76 1x68A16 LYS 22 HG2 -0.02 0.07 0.14 -0.04 1.46 1.61 1x68A16 LYS 22 HG3 0.01 -0.12 0.06 -0.04 1.46 1.37 1x68A16 LYS 22 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 1x68A16 LYS 22 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1x68A16 LYS 22 HE2 -0.02 0.00 0.00 -0.04 2.99 2.94 1x68A16 LYS 22 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 1x68A16 PHE 23 H -0.38 0.30 0.23 -0.55 8.34 7.93 1x68A16 PHE 23 HA 0.07 -0.03 0.58 -0.75 4.62 4.49 1x68A16 PHE 23 HB2 0.02 0.04 -0.07 -0.04 3.15 3.10 1x68A16 PHE 23 HB3 0.08 0.02 -0.12 -0.04 3.06 3.01 1x68A16 PHE 23 HD2 0.02 -0.06 -0.31 -0.04 7.28 6.89 1x68A16 PHE 23 HE2 0.01 0.03 -0.17 -0.04 7.38 7.21 1x68A16 PHE 23 HZ 0.00 -0.09 -0.08 -0.04 7.32 7.12 1x68A16 ILE 24 H 0.21 0.77 0.14 -0.55 8.25 8.83 1x68A16 ILE 24 HA 0.02 0.14 0.83 -0.75 4.18 4.42 1x68A16 ILE 24 HB -0.26 -0.04 0.04 -0.04 1.89 1.58 1x68A16 ILE 24 HG12 -0.05 -0.09 -0.35 -0.04 1.49 0.95 1x68A16 ILE 24 HG13 -0.50 -0.01 -0.16 -0.04 1.21 0.50 1x68A16 ILE 24 HG23 -0.94 0.01 -0.16 -0.04 0.93 -0.21 1x68A16 ILE 24 HD13 -0.15 0.04 -0.17 -0.04 0.88 0.56 1x68A16 CYS 25 H 0.17 0.20 0.07 -0.55 8.50 8.39 1x68A16 CYS 25 HA 0.11 0.25 0.83 -0.75 4.58 5.02 1x68A16 CYS 25 HB2 0.13 -0.02 0.17 -0.04 2.97 3.21 1x68A16 CYS 25 HB3 0.07 0.04 0.05 -0.04 2.97 3.08 1x68A16 PHE 26 H 0.32 0.69 0.26 -0.55 8.34 9.05 1x68A16 PHE 26 HA 0.20 0.08 0.55 -0.75 4.62 4.69 1x68A16 PHE 26 HB2 0.26 0.04 -0.22 -0.04 3.15 3.19 1x68A16 PHE 26 HB3 0.64 0.00 -0.10 -0.04 3.06 3.56 1x68A16 PHE 26 HD2 0.28 0.02 -0.08 -0.04 7.28 7.47 1x68A16 PHE 26 HE2 0.17 0.06 -0.06 -0.04 7.38 7.51 1x68A16 PHE 26 HZ 0.24 0.03 -0.05 -0.04 7.32 7.49 1x68A16 GLN 27 H -0.83 0.16 0.10 -0.55 8.47 7.35 1x68A16 GLN 27 HA -0.28 0.04 0.34 -0.75 4.36 3.70 1x68A16 GLN 27 HB2 0.03 0.02 -0.08 -0.04 2.15 2.08 1x68A16 GLN 27 HB3 -0.02 0.07 0.20 -0.04 2.02 2.23 1x68A16 GLN 27 HG2 -0.23 0.01 0.07 -0.04 2.40 2.21 1x68A16 GLN 27 HG3 -1.08 -0.07 0.05 -0.04 2.39 1.26 1x68A16 GLN 27 HE21 0.13 -0.07 0.07 -0.04 6.97 7.06 1x68A16 GLN 27 HE22 0.14 0.58 0.14 -0.04 7.69 8.50 1x68A16 ASP 28 H -0.08 0.03 -0.19 -0.55 8.40 7.62 1x68A16 ASP 28 HA -0.05 -0.02 0.19 -0.75 4.63 4.00 1x68A16 ASP 28 HB2 -0.06 -0.00 0.15 -0.04 2.71 2.77 1x68A16 ASP 28 HB3 -0.05 -0.05 -0.00 -0.04 2.70 2.56 1x68A16 SER 29 H -0.04 0.40 -0.52 -0.55 8.46 7.76 1x68A16 SER 29 HA -0.28 0.12 0.80 -0.75 4.49 4.38 1x68A16 SER 29 HB2 -0.28 0.16 -0.04 -0.04 3.95 3.74 1x68A16 SER 29 HB3 -0.77 0.05 0.05 -0.04 3.93 3.22 1x68A16 GLN 30 H -0.51 0.22 0.13 -0.55 8.47 7.76 1x68A16 GLN 30 HA -0.07 0.21 0.89 -0.75 4.36 4.63 1x68A16 GLN 30 HB2 -0.33 -0.02 0.06 -0.04 2.15 1.82 1x68A16 GLN 30 HB3 -0.33 0.01 -0.12 -0.04 2.02 1.53 1x68A16 GLN 30 HG2 -0.25 0.01 -0.15 -0.04 2.40 1.97 1x68A16 GLN 30 HG3 -0.23 -0.01 -0.34 -0.04 2.39 1.77 1x68A16 GLN 30 HE21 -0.19 0.02 -0.10 -0.04 6.97 6.66 1x68A16 GLN 30 HE22 -0.23 0.02 -0.08 -0.04 7.69 7.36 1x68A16 TRP 31 H 0.29 0.67 0.21 -0.55 7.97 8.60 1x68A16 TRP 31 HA -0.03 0.04 0.82 -0.75 4.62 4.70 1x68A16 TRP 31 HB2 0.25 0.05 0.09 -0.04 3.23 3.58 1x68A16 TRP 31 HB3 0.22 0.11 -0.08 -0.04 3.23 3.44 1x68A16 TRP 31 HD1 0.06 0.11 0.12 -0.04 7.22 7.47 1x68A16 TRP 31 HE1 0.01 0.03 0.01 -0.04 10.20 10.20 1x68A16 TRP 31 HE3 0.32 0.04 -0.08 -0.04 7.59 7.82 1x68A16 TRP 31 HZ2 0.02 0.04 0.00 -0.04 7.44 7.46 1x68A16 TRP 31 HZ3 0.36 0.12 -0.18 -0.04 7.13 7.39 1x68A16 TRP 31 HH2 0.10 0.09 -0.02 -0.04 7.19 7.32 1x68A16 HIS 32 H 0.31 0.14 0.10 -0.55 8.41 8.42 1x68A16 HIS 32 HA 0.16 0.20 0.72 -0.75 4.63 4.96 1x68A16 HIS 32 HB2 0.14 -0.03 0.04 -0.04 3.26 3.37 1x68A16 HIS 32 HB3 0.10 -0.04 0.02 -0.04 3.20 3.24 1x68A16 HIS 32 HD2 0.12 0.08 0.01 -0.04 6.97 7.13 1x68A16 HIS 32 HE1 0.02 0.06 -0.05 -0.04 7.75 7.73 1x68A16 SER 33 H 0.19 0.34 0.10 -0.55 8.46 8.53 1x68A16 SER 33 HA 0.09 0.06 0.24 -0.75 4.49 4.13 1x68A16 SER 33 HB2 0.05 0.04 -0.01 -0.04 3.95 3.99 1x68A16 SER 33 HB3 0.06 0.02 0.07 -0.04 3.93 4.03 1x68A16 GLU 34 H 0.11 0.07 -0.26 -0.55 8.60 7.97 1x68A16 GLU 34 HA 0.06 0.10 0.36 -0.75 4.29 4.05 1x68A16 GLU 34 HB2 0.04 -0.03 -0.08 -0.04 2.09 1.98 1x68A16 GLU 34 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 1x68A16 GLU 34 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1x68A16 GLU 34 HG3 0.00 -0.08 0.03 -0.04 2.34 2.25 1x68A16 CYS 35 H 0.22 0.33 -0.65 -0.55 8.50 7.85 1x68A16 CYS 35 HA 0.11 0.19 0.64 -0.75 4.58 4.77 1x68A16 CYS 35 HB2 0.32 -0.16 0.01 -0.04 2.97 3.10 1x68A16 CYS 35 HB3 0.27 -0.03 0.14 -0.04 2.97 3.31 1x68A16 PHE 36 H 0.17 0.36 -0.26 -0.55 8.34 8.06 1x68A16 PHE 36 HA -0.38 0.14 0.75 -0.75 4.62 4.38 1x68A16 PHE 36 HB2 0.04 0.02 -0.12 -0.04 3.15 3.05 1x68A16 PHE 36 HB3 -0.06 -0.02 0.11 -0.04 3.06 3.04 1x68A16 PHE 36 HD2 -0.31 -0.09 -0.15 -0.04 7.28 6.69 1x68A16 PHE 36 HE2 -0.52 0.07 -0.18 -0.04 7.38 6.71 1x68A16 PHE 36 HZ -1.17 0.02 -0.11 -0.04 7.32 6.01 1x68A16 ASN 37 H -0.47 0.30 -0.06 -0.55 8.53 7.76 1x68A16 ASN 37 HA -0.23 0.11 0.65 -0.75 4.76 4.53 1x68A16 ASN 37 HB2 -0.09 -0.19 -0.21 -0.04 2.88 2.35 1x68A16 ASN 37 HB3 -0.07 0.07 -0.52 -0.04 2.79 2.23 1x68A16 ASN 37 HD21 -0.01 -0.01 -0.27 -0.04 7.03 6.70 1x68A16 ASN 37 HD22 -0.02 0.09 -0.15 -0.04 7.74 7.62 1x68A16 CYS 38 H -0.14 0.63 0.24 -0.55 8.50 8.68 1x68A16 CYS 38 HA -0.16 0.14 0.56 -0.75 4.58 4.37 1x68A16 CYS 38 HB2 -0.04 0.16 0.17 -0.04 2.97 3.22 1x68A16 CYS 38 HB3 -0.02 -0.10 0.25 -0.04 2.97 3.06 1x68A16 GLY 39 H -0.17 0.51 0.41 -0.55 8.43 8.63 1x68A16 GLY 39 HA2 -0.04 0.07 0.17 -0.51 4.01 3.70 1x68A16 GLY 39 HA3 0.03 0.08 0.40 -0.51 4.01 4.01 1x68A16 LYS 40 H 0.26 -0.02 -0.28 -0.55 8.42 7.83 1x68A16 LYS 40 HA 0.02 0.15 0.48 -0.75 4.32 4.21 1x68A16 LYS 40 HB2 -0.05 -0.13 0.01 -0.04 1.87 1.66 1x68A16 LYS 40 HB3 -0.09 0.07 -0.02 -0.04 1.79 1.71 1x68A16 LYS 40 HG2 -0.16 0.06 -0.00 -0.04 1.46 1.32 1x68A16 LYS 40 HG3 -0.34 -0.08 -0.05 -0.04 1.46 0.95 1x68A16 LYS 40 HD2 -0.67 -0.06 -0.13 -0.04 1.69 0.79 1x68A16 LYS 40 HD3 -0.30 0.06 -0.05 -0.04 1.68 1.35 1x68A16 LYS 40 HE2 -1.19 -0.04 -0.08 -0.04 2.99 1.64 1x68A16 LYS 40 HE3 -0.65 0.04 -0.10 -0.04 2.99 2.24 1x68A16 CYS 41 H 0.01 0.20 -0.08 -0.55 8.50 8.09 1x68A16 CYS 41 HA -0.01 0.22 0.81 -0.75 4.58 4.85 1x68A16 CYS 41 HB2 -0.01 0.05 0.03 -0.04 2.97 3.00 1x68A16 CYS 41 HB3 -0.01 -0.07 -0.19 -0.04 2.97 2.66 1x68A16 SER 42 H -0.02 0.50 0.15 -0.55 8.46 8.54 1x68A16 SER 42 HA -0.04 -0.11 0.27 -0.75 4.49 3.86 1x68A16 SER 42 HB2 -0.01 0.02 -0.21 -0.04 3.95 3.71 1x68A16 SER 42 HB3 -0.01 0.18 0.19 -0.04 3.93 4.25 1x68A16 VAL 43 H -0.05 0.05 0.19 -0.55 8.24 7.88 1x68A16 VAL 43 HA -0.01 0.13 0.46 -0.75 4.13 3.96 1x68A16 VAL 43 HB -0.01 0.16 -0.10 -0.04 2.12 2.12 1x68A16 VAL 43 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1x68A16 VAL 43 HG23 -0.00 0.04 0.03 -0.04 0.95 0.97 1x68A16 SER 44 H -0.01 0.17 0.12 -0.55 8.46 8.20 1x68A16 SER 44 HA -0.02 0.20 0.53 -0.75 4.49 4.44 1x68A16 SER 44 HB2 0.02 0.06 0.16 -0.04 3.95 4.14 1x68A16 SER 44 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 1x68A16 LEU 45 H 0.01 0.45 0.27 -0.55 8.37 8.55 1x68A16 LEU 45 HA 0.02 0.25 0.68 -0.75 4.35 4.55 1x68A16 LEU 45 HB2 -0.64 -0.01 -0.23 -0.04 1.64 0.72 1x68A16 LEU 45 HB3 -0.25 0.03 -0.02 -0.04 1.64 1.35 1x68A16 LEU 45 HG -0.28 -0.09 -0.34 -0.04 1.64 0.87 1x68A16 LEU 45 HD13 -0.59 -0.01 -0.41 -0.04 0.93 -0.12 1x68A16 LEU 45 HD23 -0.04 0.05 -0.11 -0.04 0.89 0.74 1x68A16 VAL 46 H 0.13 0.09 0.05 -0.55 8.24 7.96 1x68A16 VAL 46 HA 0.08 0.03 0.47 -0.75 4.13 3.95 1x68A16 VAL 46 HB 0.06 0.03 0.17 -0.04 2.12 2.33 1x68A16 VAL 46 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1x68A16 VAL 46 HG23 0.10 0.02 0.13 -0.04 0.95 1.16 1x68A16 GLY 47 H 0.11 0.19 0.20 -0.55 8.43 8.39 1x68A16 GLY 47 HA2 0.07 0.00 0.30 -0.51 4.01 3.87 1x68A16 GLY 47 HA3 0.04 0.11 0.43 -0.51 4.01 4.09 1x68A16 LYS 48 H 0.13 0.34 -0.86 -0.55 8.42 7.48 1x68A16 LYS 48 HA 0.06 0.14 0.80 -0.75 4.32 4.56 1x68A16 LYS 48 HB2 0.06 -0.03 0.04 -0.04 1.87 1.90 1x68A16 LYS 48 HB3 0.04 -0.01 -0.00 -0.04 1.79 1.78 1x68A16 LYS 48 HG2 0.04 0.06 -0.35 -0.04 1.46 1.17 1x68A16 LYS 48 HG3 0.05 0.01 -0.43 -0.04 1.46 1.04 1x68A16 LYS 48 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 1x68A16 LYS 48 HD3 0.02 0.12 -0.06 -0.04 1.68 1.72 1x68A16 LYS 48 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1x68A16 LYS 48 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1x68A16 GLY 49 H 0.05 0.21 -0.08 -0.55 8.43 8.06 1x68A16 GLY 49 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.76 1x68A16 GLY 49 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 1x68A16 PHE 50 H -0.31 0.07 0.16 -0.55 8.34 7.72 1x68A16 PHE 50 HA -0.05 0.08 0.98 -0.75 4.62 4.88 1x68A16 PHE 50 HB2 -0.19 0.05 0.06 -0.04 3.15 3.03 1x68A16 PHE 50 HB3 -0.14 0.08 -0.02 -0.04 3.06 2.93 1x68A16 PHE 50 HD2 -0.15 0.12 -0.17 -0.04 7.28 7.05 1x68A16 PHE 50 HE2 -0.35 -0.01 -0.09 -0.04 7.38 6.89 1x68A16 PHE 50 HZ -0.56 -0.02 -0.06 -0.04 7.32 6.65 1x68A16 LEU 51 H 0.15 0.64 0.31 -0.55 8.37 8.93 1x68A16 LEU 51 HA -0.02 0.14 0.78 -0.75 4.35 4.50 1x68A16 LEU 51 HB2 0.13 -0.01 -0.03 -0.04 1.64 1.69 1x68A16 LEU 51 HB3 0.10 0.04 -0.10 -0.04 1.64 1.63 1x68A16 LEU 51 HG 0.01 0.04 -0.06 -0.04 1.64 1.60 1x68A16 LEU 51 HD13 0.02 0.01 -0.27 -0.04 0.93 0.65 1x68A16 LEU 51 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 1x68A16 THR 52 H 0.05 0.23 0.10 -0.55 8.28 8.11 1x68A16 THR 52 HA 0.06 0.31 0.91 -0.75 4.39 4.92 1x68A16 THR 52 HB 0.17 0.03 0.03 -0.04 4.32 4.51 1x68A16 THR 52 HG23 0.31 0.01 -0.18 -0.04 1.22 1.32 1x68A16 GLN 53 H 0.04 0.43 0.04 -0.55 8.47 8.43 1x68A16 GLN 53 HA 0.08 0.13 0.62 -0.75 4.36 4.44 1x68A16 GLN 53 HB2 0.11 0.03 0.07 -0.04 2.15 2.32 1x68A16 GLN 53 HB3 0.13 0.04 -0.20 -0.04 2.02 1.95 1x68A16 GLN 53 HG2 0.46 -0.07 -0.17 -0.04 2.40 2.58 1x68A16 GLN 53 HG3 0.35 0.02 -0.32 -0.04 2.39 2.40 1x68A16 GLN 53 HE21 0.10 0.01 -0.10 -0.04 6.97 6.94 1x68A16 GLN 53 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 1x68A16 ASN 54 H 0.08 0.22 0.13 -0.55 8.53 8.40 1x68A16 ASN 54 HA 0.06 0.11 0.32 -0.75 4.76 4.50 1x68A16 ASN 54 HB2 0.15 0.03 -0.07 -0.04 2.88 2.95 1x68A16 ASN 54 HB3 0.08 0.06 0.24 -0.04 2.79 3.12 1x68A16 ASN 54 HD21 0.04 0.16 0.08 -0.04 7.03 7.27 1x68A16 ASN 54 HD22 0.06 -0.00 0.09 -0.04 7.74 7.85 1x68A16 LYS 55 H 0.06 0.02 -0.52 -0.55 8.42 7.42 1x68A16 LYS 55 HA 0.06 -0.02 0.23 -0.75 4.32 3.84 1x68A16 LYS 55 HB2 0.05 0.17 0.16 -0.04 1.87 2.20 1x68A16 LYS 55 HB3 0.06 -0.02 0.14 -0.04 1.79 1.93 1x68A16 LYS 55 HG2 0.04 0.02 -0.03 -0.04 1.46 1.44 1x68A16 LYS 55 HG3 0.04 -0.04 -0.04 -0.04 1.46 1.38 1x68A16 LYS 55 HD2 0.03 0.02 -0.09 -0.04 1.69 1.61 1x68A16 LYS 55 HD3 0.04 -0.18 -0.43 -0.04 1.68 1.08 1x68A16 LYS 55 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 1x68A16 LYS 55 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1x68A16 GLU 56 H -0.00 0.29 -0.64 -0.55 8.60 7.70 1x68A16 GLU 56 HA -0.17 0.10 0.52 -0.75 4.29 3.99 1x68A16 GLU 56 HB2 -0.23 0.11 0.04 -0.04 2.09 1.97 1x68A16 GLU 56 HB3 -0.74 -0.16 0.14 -0.04 1.99 1.19 1x68A16 GLU 56 HG2 0.03 0.15 -0.02 -0.04 2.34 2.46 1x68A16 GLU 56 HG3 0.17 -0.02 0.02 -0.04 2.34 2.47 1x68A16 ILE 57 H -0.82 0.18 0.19 -0.55 8.25 7.25 1x68A16 ILE 57 HA -0.34 0.32 0.89 -0.75 4.18 4.30 1x68A16 ILE 57 HB -0.87 -0.01 -0.03 -0.04 1.89 0.93 1x68A16 ILE 57 HG12 -0.61 -0.05 0.15 -0.04 1.49 0.94 1x68A16 ILE 57 HG13 -0.82 0.01 0.12 -0.04 1.21 0.48 1x68A16 ILE 57 HG23 -0.34 0.03 -0.17 -0.04 0.93 0.40 1x68A16 ILE 57 HD13 -1.26 0.01 -0.02 -0.04 0.88 -0.43 1x68A16 PHE 58 H -0.10 0.67 0.29 -0.55 8.34 8.65 1x68A16 PHE 58 HA -0.13 -0.00 0.96 -0.75 4.62 4.69 1x68A16 PHE 58 HB2 -0.02 0.04 -0.08 -0.04 3.15 3.05 1x68A16 PHE 58 HB3 -0.04 -0.03 0.02 -0.04 3.06 2.96 1x68A16 PHE 58 HD2 -0.05 -0.12 -0.09 -0.04 7.28 6.98 1x68A16 PHE 58 HE2 -0.03 0.04 -0.11 -0.04 7.38 7.24 1x68A16 PHE 58 HZ -0.02 0.07 -0.06 -0.04 7.32 7.27 1x68A16 CYS 59 H 0.10 0.04 0.17 -0.55 8.50 8.26 1x68A16 CYS 59 HA 0.06 0.24 0.56 -0.75 4.58 4.69 1x68A16 CYS 59 HB2 0.02 0.14 0.09 -0.04 2.97 3.18 1x68A16 CYS 59 HB3 0.01 0.03 0.11 -0.04 2.97 3.07 1x68A16 GLN 60 H 0.05 0.37 0.21 -0.55 8.47 8.55 1x68A16 GLN 60 HA 0.04 0.06 0.22 -0.75 4.36 3.93 1x68A16 GLN 60 HB2 0.02 0.17 0.12 -0.04 2.15 2.42 1x68A16 GLN 60 HB3 0.02 -0.04 0.15 -0.04 2.02 2.11 1x68A16 GLN 60 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 1x68A16 GLN 60 HG3 0.00 0.03 -0.03 -0.04 2.39 2.36 1x68A16 GLN 60 HE21 0.00 0.00 -0.08 -0.04 6.97 6.86 1x68A16 GLN 60 HE22 0.00 0.03 -0.08 -0.04 7.69 7.60 1x68A16 LYS 61 H 0.01 0.11 -0.09 -0.55 8.42 7.90 1x68A16 LYS 61 HA -0.00 0.12 0.26 -0.75 4.32 3.94 1x68A16 LYS 61 HB2 0.00 -0.00 0.07 -0.04 1.87 1.89 1x68A16 LYS 61 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.69 1x68A16 LYS 61 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 1x68A16 LYS 61 HG3 -0.01 -0.00 -0.02 -0.04 1.46 1.39 1x68A16 LYS 61 HD2 -0.01 -0.04 -0.17 -0.04 1.69 1.43 1x68A16 LYS 61 HD3 -0.02 0.06 -0.37 -0.04 1.68 1.32 1x68A16 LYS 61 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1x68A16 LYS 61 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1x68A16 CYS 62 H 0.01 0.02 -0.41 -0.55 8.50 7.57 1x68A16 CYS 62 HA -0.06 0.14 0.51 -0.75 4.58 4.41 1x68A16 CYS 62 HB2 0.01 -0.12 0.07 -0.04 2.97 2.89 1x68A16 CYS 62 HB3 -0.13 0.02 -0.08 -0.04 2.97 2.72 1x68A16 GLY 63 H 0.03 0.53 -0.13 -0.55 8.43 8.31 1x68A16 GLY 63 HA2 -0.07 0.01 0.30 -0.51 4.01 3.74 1x68A16 GLY 63 HA3 0.05 -0.05 0.17 -0.51 4.01 3.68 1x68A16 SER 64 H -0.01 0.36 -0.59 -0.55 8.46 7.68 1x68A16 SER 64 HA -0.01 0.04 0.54 -0.75 4.49 4.31 1x68A16 SER 64 HB2 -0.00 -0.07 -0.03 -0.04 3.95 3.81 1x68A16 SER 64 HB3 -0.01 0.07 0.12 -0.04 3.93 4.07 1x68A16 GLY 65 H -0.03 0.49 -0.21 -0.55 8.43 8.14 1x68A16 GLY 65 HA2 -0.03 0.09 0.60 -0.51 4.01 4.16 1x68A16 GLY 65 HA3 -0.05 0.07 0.19 -0.51 4.01 3.71 1x68A16 MET 66 H -0.03 0.13 0.08 -0.55 8.47 8.11 1x68A16 MET 66 HA -0.02 0.05 0.61 -0.75 4.52 4.41 1x68A16 MET 66 HB2 -0.02 0.08 0.01 -0.04 2.15 2.18 1x68A16 MET 66 HB3 -0.02 -0.01 0.09 -0.04 2.03 2.05 1x68A16 MET 66 HG2 -0.03 -0.04 0.12 -0.04 2.63 2.64 1x68A16 MET 66 HG3 -0.02 0.00 -0.04 -0.04 2.56 2.46 1x68A16 MET 66 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.02 1x68A16 ASP 67 H -0.01 0.13 0.18 -0.55 8.40 8.15 1x68A16 ASP 67 HA -0.03 0.03 0.47 -0.75 4.63 4.35 1x68A16 ASP 67 HB2 -0.00 0.06 0.11 -0.04 2.71 2.84 1x68A16 ASP 67 HB3 -0.00 -0.01 0.11 -0.04 2.70 2.76 1x68A16 THR 68 H -0.02 0.00 0.18 -0.55 8.28 7.88 1x68A16 THR 68 HA -0.01 0.18 0.77 -0.75 4.39 4.58 1x68A16 THR 68 HB -0.02 -0.03 -0.01 -0.04 4.32 4.22 1x68A16 THR 68 HG23 -0.02 0.02 -0.22 -0.04 1.22 0.96 1x68A16 ASP 69 H -0.01 0.04 0.10 -0.55 8.40 7.98 1x68A16 ASP 69 HA -0.00 0.12 0.80 -0.75 4.63 4.79 1x68A16 ASP 69 HB2 -0.00 0.01 0.13 -0.04 2.71 2.80 1x68A16 ASP 69 HB3 0.01 0.03 0.24 -0.04 2.70 2.93 1x68A16 ILE 70 H 0.00 0.37 0.07 -0.55 8.25 8.14 1x68A16 ILE 70 HA 0.01 0.09 0.36 -0.75 4.18 3.88 1x68A16 ILE 70 HB 0.01 -0.00 0.08 -0.04 1.89 1.93 1x68A16 ILE 70 HG12 0.00 0.05 0.06 -0.04 1.49 1.56 1x68A16 ILE 70 HG13 0.01 -0.01 -0.22 -0.04 1.21 0.94 1x68A16 ILE 70 HG23 0.00 0.04 -0.07 -0.04 0.93 0.86 1x68A16 ILE 70 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1x68A16 SER 71 H 0.01 -0.04 -0.52 -0.55 8.46 7.37 1x68A16 SER 71 HA 0.01 0.08 0.61 -0.75 4.49 4.44 1x68A16 SER 71 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 1x68A16 SER 71 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 1x68A16 GLY 72 H 0.02 0.06 -0.00 -0.55 8.43 7.96 1x68A16 GLY 72 HA2 0.02 0.02 0.36 -0.51 4.01 3.90 1x68A16 GLY 72 HA3 0.03 0.12 0.60 -0.51 4.01 4.25 1x68A16 PRO 73 HA 0.01 0.09 0.53 -0.51 4.44 4.56 1x68A16 PRO 73 HB2 0.01 0.09 -0.02 -0.04 2.28 2.32 1x68A16 PRO 73 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1x68A16 PRO 73 HG2 0.01 0.02 -0.08 -0.04 2.03 1.95 1x68A16 PRO 73 HG3 0.01 0.04 0.02 -0.04 2.03 2.07 1x68A16 PRO 73 HD2 0.02 0.12 0.18 -0.04 3.68 3.95 1x68A16 PRO 73 HD3 0.01 0.07 0.16 -0.04 3.65 3.85 1x68A16 SER 74 H 0.01 0.12 0.15 -0.55 8.46 8.19 1x68A16 SER 74 HA 0.01 0.13 0.69 -0.75 4.49 4.57 1x68A16 SER 74 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 1x68A16 SER 74 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1x68A16 SER 75 H 0.01 0.26 0.16 -0.55 8.46 8.34 1x68A16 SER 75 HA 0.01 0.15 0.76 -0.75 4.49 4.66 1x68A16 SER 75 HB2 0.01 0.06 -0.06 -0.04 3.95 3.92 1x68A16 SER 75 HB3 0.01 -0.09 0.05 -0.04 3.93 3.85 1x68A16 GLY 76 H 0.01 0.15 0.04 -0.55 8.43 8.08 1x68A16 GLY 76 HA2 0.00 0.17 0.47 -0.51 4.01 4.15 1x68A16 GLY 76 HA3 0.00 0.05 0.18 -0.51 4.01 3.73