============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 2 0.840 2.003 -19.923 1.053 -99.200 -91.000 HIS 20 0.900 -3.692 9.443 5.080 -99.200 -91.000 TRP 23 1.040 -2.581 13.682 -0.786 -99.200 -91.000 TRP6 23 1.020 -2.868 14.273 -3.039 -99.200 -91.000 HIS 24 0.900 -1.695 18.718 -4.183 -99.200 -91.000 HIS 31 0.900 -11.599 9.496 3.881 -99.200 -91.000 HIS 36 0.900 -9.459 2.942 -5.531 -99.200 -91.000 HIS 45 0.900 -5.086 -7.301 5.940 -99.200 -91.000 PHE 47 1.000 -3.223 -12.101 -2.401 -99.200 -91.000 PHE 64 1.000 0.997 -2.228 -3.856 -99.200 -91.000 HIS 74 0.900 -0.100 16.885 -6.985 -99.200 -91.000 HIS 80 0.900 12.880 11.833 6.334 -99.200 -91.000 HIS 83 0.900 13.398 8.373 -0.086 -99.200 -91.000 HIS 84 0.900 9.882 4.964 7.254 -99.200 -91.000 PHE 93 1.000 7.115 -5.605 -5.897 -99.200 -91.000 HIS 94 0.900 10.989 -7.579 -3.600 -99.200 -91.000 HIS 95 0.900 8.734 -9.679 2.922 -99.200 -91.000 HIS 101 0.900 5.610 -15.332 -8.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p68A3 MET 1 HA -0.24 -0.01 0.21 -0.75 4.52 3.73 1p68A3 MET 1 HB2 -0.08 -0.01 0.04 -0.04 2.15 2.06 1p68A3 MET 1 HB3 -0.06 -0.08 -0.13 -0.04 2.03 1.72 1p68A3 MET 1 HG2 -0.04 0.00 0.06 -0.04 2.63 2.61 1p68A3 MET 1 HG3 -0.05 0.01 0.05 -0.04 2.56 2.53 1p68A3 MET 1 HE3 -0.02 0.00 0.02 -0.04 2.10 2.06 1p68A3 TYR 2 H -0.08 0.19 0.10 -0.55 8.29 7.95 1p68A3 TYR 2 HA -0.02 0.01 0.80 -0.75 4.56 4.59 1p68A3 TYR 2 HB2 -0.07 0.10 0.23 -0.04 3.06 3.29 1p68A3 TYR 2 HB3 -0.06 -0.06 0.06 -0.04 2.98 2.88 1p68A3 TYR 2 HD2 -0.03 -0.08 0.05 -0.04 7.15 7.05 1p68A3 TYR 2 HE2 -0.02 -0.07 0.02 -0.04 6.85 6.74 1p68A3 GLY 3 H 0.07 0.03 0.24 -0.55 8.43 8.23 1p68A3 GLY 3 HA2 0.04 0.07 0.41 -0.51 4.01 4.02 1p68A3 GLY 3 HA3 0.01 0.15 0.25 -0.51 4.01 3.91 1p68A3 LYS 4 H 0.01 0.29 0.21 -0.55 8.42 8.38 1p68A3 LYS 4 HA -0.02 0.08 0.45 -0.75 4.32 4.08 1p68A3 LYS 4 HB2 -0.01 0.11 0.18 -0.04 1.87 2.11 1p68A3 LYS 4 HB3 0.02 0.06 0.10 -0.04 1.79 1.92 1p68A3 LYS 4 HG2 -0.00 0.08 0.05 -0.04 1.46 1.54 1p68A3 LYS 4 HG3 -0.01 -0.08 0.07 -0.04 1.46 1.41 1p68A3 LYS 4 HD2 -0.02 -0.08 0.14 -0.04 1.69 1.69 1p68A3 LYS 4 HD3 -0.02 0.07 0.07 -0.04 1.68 1.76 1p68A3 LYS 4 HE2 -0.01 0.05 0.03 -0.04 2.99 3.02 1p68A3 LYS 4 HE3 -0.02 -0.06 0.06 -0.04 2.99 2.94 1p68A3 LEU 5 H 0.06 0.04 -0.52 -0.55 8.37 7.40 1p68A3 LEU 5 HA 0.06 0.08 0.33 -0.75 4.35 4.07 1p68A3 LEU 5 HB2 0.11 -0.02 0.09 -0.04 1.64 1.78 1p68A3 LEU 5 HB3 0.12 0.02 -0.06 -0.04 1.64 1.68 1p68A3 LEU 5 HG 0.12 0.09 0.15 -0.04 1.64 1.96 1p68A3 LEU 5 HD13 0.10 -0.07 -0.12 -0.04 0.93 0.79 1p68A3 LEU 5 HD23 0.16 -0.06 0.10 -0.04 0.89 1.06 1p68A3 ASN 6 H -0.00 0.59 -0.54 -0.55 8.53 8.03 1p68A3 ASN 6 HA 0.04 -0.01 0.41 -0.75 4.76 4.45 1p68A3 ASN 6 HB2 -0.50 -0.04 0.02 -0.04 2.88 2.32 1p68A3 ASN 6 HB3 -0.29 0.05 0.15 -0.04 2.79 2.66 1p68A3 ASN 6 HD21 -0.26 -0.02 0.02 -0.04 7.03 6.73 1p68A3 ASN 6 HD22 -0.10 -0.03 -0.06 -0.04 7.74 7.51 1p68A3 ASP 7 H -0.04 0.54 -0.02 -0.55 8.40 8.34 1p68A3 ASP 7 HA -0.02 0.00 0.36 -0.75 4.63 4.22 1p68A3 ASP 7 HB2 -0.03 0.01 0.20 -0.04 2.71 2.86 1p68A3 ASP 7 HB3 -0.03 0.04 0.03 -0.04 2.70 2.70 1p68A3 LEU 8 H -0.02 0.30 -0.66 -0.55 8.37 7.45 1p68A3 LEU 8 HA -0.07 0.08 0.60 -0.75 4.35 4.21 1p68A3 LEU 8 HB2 -0.13 -0.04 0.07 -0.04 1.64 1.50 1p68A3 LEU 8 HB3 -0.04 0.20 0.12 -0.04 1.64 1.88 1p68A3 LEU 8 HG -0.34 -0.01 0.03 -0.04 1.64 1.27 1p68A3 LEU 8 HD13 -0.05 -0.00 -0.15 -0.04 0.93 0.69 1p68A3 LEU 8 HD23 -0.23 -0.00 0.05 -0.04 0.89 0.67 1p68A3 LEU 9 H 0.03 0.34 0.07 -0.55 8.37 8.26 1p68A3 LEU 9 HA -0.02 0.01 0.43 -0.75 4.35 4.01 1p68A3 LEU 9 HB2 0.18 0.07 0.28 -0.04 1.64 2.12 1p68A3 LEU 9 HB3 0.15 -0.06 -0.01 -0.04 1.64 1.68 1p68A3 LEU 9 HG 0.05 0.07 -0.04 -0.04 1.64 1.67 1p68A3 LEU 9 HD13 0.20 -0.01 -0.12 -0.04 0.93 0.96 1p68A3 LEU 9 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.73 1p68A3 GLU 10 H 0.07 0.72 -0.13 -0.55 8.60 8.72 1p68A3 GLU 10 HA 0.07 -0.03 0.33 -0.75 4.29 3.91 1p68A3 GLU 10 HB2 0.06 0.08 0.06 -0.04 2.09 2.24 1p68A3 GLU 10 HB3 0.02 0.10 -0.01 -0.04 1.99 2.06 1p68A3 GLU 10 HG2 0.04 -0.08 0.01 -0.04 2.34 2.27 1p68A3 GLU 10 HG3 0.08 -0.00 -0.00 -0.04 2.34 2.37 1p68A3 ASP 11 H 0.00 0.33 -0.42 -0.55 8.40 7.76 1p68A3 ASP 11 HA 0.01 0.01 0.33 -0.75 4.63 4.22 1p68A3 ASP 11 HB2 -0.03 0.32 0.15 -0.04 2.71 3.11 1p68A3 ASP 11 HB3 -0.02 -0.04 -0.04 -0.04 2.70 2.57 1p68A3 LEU 12 H -0.03 0.39 -0.26 -0.55 8.37 7.93 1p68A3 LEU 12 HA -0.03 0.01 0.40 -0.75 4.35 3.98 1p68A3 LEU 12 HB2 -0.11 -0.04 0.09 -0.04 1.64 1.54 1p68A3 LEU 12 HB3 -0.08 0.22 0.23 -0.04 1.64 1.97 1p68A3 LEU 12 HG -0.04 -0.03 -0.41 -0.04 1.64 1.12 1p68A3 LEU 12 HD13 -0.16 -0.01 -0.01 -0.04 0.93 0.72 1p68A3 LEU 12 HD23 -0.07 0.02 0.06 -0.04 0.89 0.86 1p68A3 GLN 13 H -0.02 0.41 -0.00 -0.55 8.47 8.31 1p68A3 GLN 13 HA -0.01 -0.03 0.36 -0.75 4.36 3.92 1p68A3 GLN 13 HB2 -0.03 0.00 0.11 -0.04 2.15 2.19 1p68A3 GLN 13 HB3 0.00 0.11 0.08 -0.04 2.02 2.17 1p68A3 GLN 13 HG2 -0.02 -0.07 0.06 -0.04 2.40 2.33 1p68A3 GLN 13 HG3 -0.03 0.03 0.03 -0.04 2.39 2.38 1p68A3 GLN 13 HE21 0.02 -0.01 -0.13 -0.04 6.97 6.81 1p68A3 GLN 13 HE22 0.01 0.03 -0.10 -0.04 7.69 7.60 1p68A3 GLU 14 H 0.01 0.63 -0.31 -0.55 8.60 8.38 1p68A3 GLU 14 HA 0.04 0.02 0.54 -0.75 4.29 4.14 1p68A3 GLU 14 HB2 0.02 0.13 0.06 -0.04 2.09 2.26 1p68A3 GLU 14 HB3 0.03 0.06 -0.01 -0.04 1.99 2.02 1p68A3 GLU 14 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 1p68A3 GLU 14 HG3 0.03 -0.03 0.05 -0.04 2.34 2.34 1p68A3 VAL 15 H 0.01 0.54 -0.14 -0.55 8.24 8.10 1p68A3 VAL 15 HA 0.05 0.02 0.48 -0.75 4.13 3.92 1p68A3 VAL 15 HB 0.02 0.26 0.20 -0.04 2.12 2.57 1p68A3 VAL 15 HG13 -0.00 -0.06 0.03 -0.04 0.97 0.90 1p68A3 VAL 15 HG23 0.10 -0.02 0.00 -0.04 0.95 0.99 1p68A3 LEU 16 H -0.01 0.48 -0.35 -0.55 8.37 7.94 1p68A3 LEU 16 HA -0.12 -0.04 0.41 -0.75 4.35 3.85 1p68A3 LEU 16 HB2 -0.04 0.37 0.16 -0.04 1.64 2.08 1p68A3 LEU 16 HB3 -0.27 -0.09 -0.00 -0.04 1.64 1.24 1p68A3 LEU 16 HG -0.06 -0.06 0.03 -0.04 1.64 1.51 1p68A3 LEU 16 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.75 1p68A3 LEU 16 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 1p68A3 LYS 17 H 0.03 0.37 -0.47 -0.55 8.42 7.79 1p68A3 LYS 17 HA 0.45 -0.02 0.31 -0.75 4.32 4.31 1p68A3 LYS 17 HB2 0.10 0.00 0.16 -0.04 1.87 2.10 1p68A3 LYS 17 HB3 0.07 0.17 0.12 -0.04 1.79 2.11 1p68A3 LYS 17 HG2 0.14 -0.06 -0.01 -0.04 1.46 1.48 1p68A3 LYS 17 HG3 0.08 -0.02 0.03 -0.04 1.46 1.51 1p68A3 LYS 17 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.65 1p68A3 LYS 17 HD3 0.04 0.07 -0.04 -0.04 1.68 1.71 1p68A3 LYS 17 HE2 0.03 0.01 -0.07 -0.04 2.99 2.91 1p68A3 LYS 17 HE3 0.06 -0.01 -0.30 -0.04 2.99 2.70 1p68A3 ASN 18 H 0.03 0.35 -0.48 -0.55 8.53 7.88 1p68A3 ASN 18 HA 0.06 0.08 0.47 -0.75 4.76 4.62 1p68A3 ASN 18 HB2 0.02 0.23 0.12 -0.04 2.88 3.21 1p68A3 ASN 18 HB3 0.02 -0.10 -0.11 -0.04 2.79 2.57 1p68A3 ASN 18 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.89 1p68A3 ASN 18 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.66 1p68A3 LEU 19 H -0.03 0.32 -0.10 -0.55 8.37 8.01 1p68A3 LEU 19 HA 0.08 -0.06 0.24 -0.75 4.35 3.85 1p68A3 LEU 19 HB2 0.01 -0.05 0.04 -0.04 1.64 1.60 1p68A3 LEU 19 HB3 -0.13 0.08 0.23 -0.04 1.64 1.78 1p68A3 LEU 19 HG 0.08 -0.08 -0.36 -0.04 1.64 1.24 1p68A3 LEU 19 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1p68A3 LEU 19 HD23 -0.42 -0.00 -0.07 -0.04 0.89 0.36 1p68A3 HIS 20 H -0.21 0.61 -0.38 -0.55 8.41 7.88 1p68A3 HIS 20 HA 0.33 -0.02 0.27 -0.75 4.63 4.46 1p68A3 HIS 20 HB2 0.10 0.23 -0.01 -0.04 3.26 3.54 1p68A3 HIS 20 HB3 0.14 -0.16 -0.18 -0.04 3.20 2.96 1p68A3 HIS 20 HD2 0.05 0.18 0.14 -0.04 6.97 7.29 1p68A3 HIS 20 HE1 -0.05 -0.05 -0.10 -0.04 7.75 7.51 1p68A3 LYS 21 H 0.18 0.46 -0.34 -0.55 8.42 8.17 1p68A3 LYS 21 HA 0.10 0.20 0.70 -0.75 4.32 4.56 1p68A3 LYS 21 HB2 0.07 0.05 0.09 -0.04 1.87 2.04 1p68A3 LYS 21 HB3 0.06 -0.02 0.21 -0.04 1.79 1.99 1p68A3 LYS 21 HG2 0.14 0.10 0.08 -0.04 1.46 1.74 1p68A3 LYS 21 HG3 0.07 -0.01 0.06 -0.04 1.46 1.54 1p68A3 LYS 21 HD2 0.07 -0.01 -0.00 -0.04 1.69 1.71 1p68A3 LYS 21 HD3 0.07 0.03 0.05 -0.04 1.68 1.78 1p68A3 LYS 21 HE2 0.13 0.21 -0.34 -0.04 2.99 2.95 1p68A3 LYS 21 HE3 0.23 -0.13 -0.50 -0.04 2.99 2.55 1p68A3 ASN 22 H 0.15 0.54 -0.35 -0.55 8.53 8.32 1p68A3 ASN 22 HA 0.04 0.03 0.82 -0.75 4.76 4.89 1p68A3 ASN 22 HB2 0.09 0.02 -0.05 -0.04 2.88 2.90 1p68A3 ASN 22 HB3 0.08 -0.14 0.13 -0.04 2.79 2.81 1p68A3 ASN 22 HD21 0.06 0.17 0.19 -0.04 7.03 7.41 1p68A3 ASN 22 HD22 0.06 0.06 -0.02 -0.04 7.74 7.79 1p68A3 TRP 23 H 0.25 0.29 0.05 -0.55 7.97 8.02 1p68A3 TRP 23 HA 0.07 0.08 0.59 -0.75 4.62 4.61 1p68A3 TRP 23 HB2 0.06 -0.10 -0.01 -0.04 3.23 3.14 1p68A3 TRP 23 HB3 0.04 0.17 -0.02 -0.04 3.23 3.39 1p68A3 TRP 23 HD1 0.10 0.15 0.05 -0.04 7.22 7.49 1p68A3 TRP 23 HE1 0.06 -0.27 -0.09 -0.04 10.20 9.85 1p68A3 TRP 23 HE3 0.17 0.12 -0.50 -0.04 7.59 7.35 1p68A3 TRP 23 HZ2 -0.06 -0.12 -0.14 -0.04 7.44 7.07 1p68A3 TRP 23 HZ3 0.24 0.19 -0.07 -0.04 7.13 7.45 1p68A3 TRP 23 HH2 -0.08 -0.01 -0.07 -0.04 7.19 7.00 1p68A3 HIS 24 H -0.94 0.08 -0.10 -0.55 8.41 6.91 1p68A3 HIS 24 HA -0.60 0.16 0.37 -0.75 4.63 3.80 1p68A3 HIS 24 HB2 -1.66 0.39 -0.02 -0.04 3.26 1.93 1p68A3 HIS 24 HB3 -3.67 -0.15 0.03 -0.04 3.20 -0.63 1p68A3 HIS 24 HD2 -0.40 -0.03 -0.14 -0.04 6.97 6.36 1p68A3 HIS 24 HE1 -0.39 -0.01 0.03 -0.04 7.75 7.34 1p68A3 GLY 25 H -0.26 0.15 0.01 -0.55 8.43 7.78 1p68A3 GLY 25 HA2 -0.10 0.06 0.36 -0.51 4.01 3.82 1p68A3 GLY 25 HA3 -0.19 0.13 1.02 -0.51 4.01 4.46 1p68A3 GLY 26 H -0.01 0.08 0.08 -0.55 8.43 8.03 1p68A3 GLY 26 HA2 0.09 0.36 0.92 -0.51 4.01 4.88 1p68A3 GLY 26 HA3 0.07 -0.08 0.42 -0.51 4.01 3.90 1p68A3 LYS 27 H 0.11 0.20 0.17 -0.55 8.42 8.34 1p68A3 LYS 27 HA 0.30 0.17 0.74 -0.75 4.32 4.78 1p68A3 LYS 27 HB2 -0.07 0.08 0.05 -0.04 1.87 1.88 1p68A3 LYS 27 HB3 0.04 0.05 0.04 -0.04 1.79 1.87 1p68A3 LYS 27 HG2 0.05 -0.12 0.09 -0.04 1.46 1.44 1p68A3 LYS 27 HG3 -0.69 0.04 -0.00 -0.04 1.46 0.77 1p68A3 LYS 27 HD2 0.09 0.01 -0.05 -0.04 1.69 1.70 1p68A3 LYS 27 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 1p68A3 LYS 27 HE2 -0.17 0.03 -0.02 -0.04 2.99 2.79 1p68A3 LYS 27 HE3 -0.61 0.01 -0.02 -0.04 2.99 2.32 1p68A3 ASP 28 H 0.12 0.06 -0.02 -0.55 8.40 8.02 1p68A3 ASP 28 HA 0.07 0.13 0.39 -0.75 4.63 4.46 1p68A3 ASP 28 HB2 0.05 0.11 0.01 -0.04 2.71 2.83 1p68A3 ASP 28 HB3 0.03 0.07 0.12 -0.04 2.70 2.88 1p68A3 ASN 29 H 0.24 0.12 -0.11 -0.55 8.53 8.23 1p68A3 ASN 29 HA 0.14 0.15 0.53 -0.75 4.76 4.82 1p68A3 ASN 29 HB2 0.56 0.04 0.05 -0.04 2.88 3.48 1p68A3 ASN 29 HB3 0.44 0.06 -0.00 -0.04 2.79 3.25 1p68A3 ASN 29 HD21 0.02 0.04 0.06 -0.04 7.03 7.10 1p68A3 ASN 29 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1p68A3 LEU 30 H 0.45 0.04 -0.44 -0.55 8.37 7.87 1p68A3 LEU 30 HA -0.53 0.10 0.40 -0.75 4.35 3.57 1p68A3 LEU 30 HB2 0.51 0.22 0.15 -0.04 1.64 2.49 1p68A3 LEU 30 HB3 0.36 0.01 0.10 -0.04 1.64 2.07 1p68A3 LEU 30 HG 0.18 0.02 -0.09 -0.04 1.64 1.71 1p68A3 LEU 30 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1p68A3 LEU 30 HD23 -0.91 0.00 -0.07 -0.04 0.89 -0.12 1p68A3 HIS 31 H 0.21 0.66 -0.34 -0.55 8.41 8.40 1p68A3 HIS 31 HA 0.03 -0.04 0.34 -0.75 4.63 4.21 1p68A3 HIS 31 HB2 0.03 0.27 0.23 -0.04 3.26 3.75 1p68A3 HIS 31 HB3 0.01 -0.01 0.09 -0.04 3.20 3.25 1p68A3 HIS 31 HD2 -0.03 -0.04 -0.04 -0.04 6.97 6.82 1p68A3 HIS 31 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1p68A3 ASP 32 H 0.11 0.30 -0.20 -0.55 8.40 8.06 1p68A3 ASP 32 HA 0.06 0.04 0.35 -0.75 4.63 4.33 1p68A3 ASP 32 HB2 0.04 0.10 0.11 -0.04 2.71 2.91 1p68A3 ASP 32 HB3 0.03 0.02 -0.01 -0.04 2.70 2.69 1p68A3 VAL 33 H -0.06 0.23 -0.78 -0.55 8.24 7.08 1p68A3 VAL 33 HA -0.05 0.12 0.69 -0.75 4.13 4.14 1p68A3 VAL 33 HB -0.36 0.05 0.26 -0.04 2.12 2.03 1p68A3 VAL 33 HG13 -0.27 -0.03 -0.03 -0.04 0.97 0.61 1p68A3 VAL 33 HG23 -0.35 0.01 -0.01 -0.04 0.95 0.56 1p68A3 ASP 34 H -0.08 0.87 0.25 -0.55 8.40 8.89 1p68A3 ASP 34 HA -0.04 -0.04 0.43 -0.75 4.63 4.23 1p68A3 ASP 34 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 1p68A3 ASP 34 HB3 0.11 0.09 0.02 -0.04 2.70 2.88 1p68A3 ASN 35 H -0.05 0.55 -0.53 -0.55 8.53 7.96 1p68A3 ASN 35 HA -0.09 -0.04 0.34 -0.75 4.76 4.22 1p68A3 ASN 35 HB2 -0.02 0.09 0.08 -0.04 2.88 2.99 1p68A3 ASN 35 HB3 -0.06 -0.04 -0.07 -0.04 2.79 2.58 1p68A3 ASN 35 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 1p68A3 ASN 35 HD22 0.23 -0.04 -0.07 -0.04 7.74 7.81 1p68A3 HIS 36 H 0.06 0.42 -0.38 -0.55 8.41 7.97 1p68A3 HIS 36 HA -0.03 0.03 0.39 -0.75 4.63 4.26 1p68A3 HIS 36 HB2 -0.06 0.28 0.28 -0.04 3.26 3.72 1p68A3 HIS 36 HB3 -0.05 -0.02 0.01 -0.04 3.20 3.09 1p68A3 HIS 36 HD2 -0.04 0.19 0.12 -0.04 6.97 7.19 1p68A3 HIS 36 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 1p68A3 LEU 37 H 0.05 0.35 -0.08 -0.55 8.37 8.14 1p68A3 LEU 37 HA 0.06 0.00 0.32 -0.75 4.35 3.97 1p68A3 LEU 37 HB2 0.01 0.02 0.16 -0.04 1.64 1.78 1p68A3 LEU 37 HB3 -0.00 0.01 0.25 -0.04 1.64 1.86 1p68A3 LEU 37 HG 0.00 -0.01 -0.02 -0.04 1.64 1.58 1p68A3 LEU 37 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1p68A3 LEU 37 HD23 0.09 -0.04 0.13 -0.04 0.89 1.03 1p68A3 GLN 38 H -0.02 0.87 0.13 -0.55 8.47 8.91 1p68A3 GLN 38 HA -0.04 -0.06 0.38 -0.75 4.36 3.89 1p68A3 GLN 38 HB2 -0.04 0.14 0.11 -0.04 2.15 2.32 1p68A3 GLN 38 HB3 -0.05 0.05 -0.01 -0.04 2.02 1.97 1p68A3 GLN 38 HG2 -0.03 -0.02 -0.00 -0.04 2.40 2.30 1p68A3 GLN 38 HG3 -0.02 -0.05 0.06 -0.04 2.39 2.34 1p68A3 GLN 38 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 1p68A3 GLN 38 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1p68A3 ASN 39 H -0.04 0.60 -0.41 -0.55 8.53 8.13 1p68A3 ASN 39 HA -0.04 -0.02 0.44 -0.75 4.76 4.38 1p68A3 ASN 39 HB2 -0.08 0.19 0.21 -0.04 2.88 3.16 1p68A3 ASN 39 HB3 -0.06 -0.11 0.06 -0.04 2.79 2.63 1p68A3 ASN 39 HD21 -0.15 -0.03 -0.07 -0.04 7.03 6.74 1p68A3 ASN 39 HD22 -0.07 -0.08 -0.04 -0.04 7.74 7.51 1p68A3 VAL 40 H -0.01 0.56 -0.32 -0.55 8.24 7.92 1p68A3 VAL 40 HA -0.01 0.01 0.57 -0.75 4.13 3.95 1p68A3 VAL 40 HB 0.03 0.16 0.20 -0.04 2.12 2.46 1p68A3 VAL 40 HG13 0.04 -0.06 -0.10 -0.04 0.97 0.80 1p68A3 VAL 40 HG23 0.06 -0.03 -0.09 -0.04 0.95 0.85 1p68A3 ILE 41 H -0.07 0.59 -0.03 -0.55 8.25 8.18 1p68A3 ILE 41 HA -0.20 -0.04 0.32 -0.75 4.18 3.51 1p68A3 ILE 41 HB -0.15 0.03 0.14 -0.04 1.89 1.86 1p68A3 ILE 41 HG12 -0.25 0.02 -0.03 -0.04 1.49 1.18 1p68A3 ILE 41 HG13 -1.31 -0.05 0.01 -0.04 1.21 -0.19 1p68A3 ILE 41 HG23 -0.22 -0.03 -0.02 -0.04 0.93 0.62 1p68A3 ILE 41 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.65 1p68A3 GLU 42 H -0.10 0.34 -0.65 -0.55 8.60 7.63 1p68A3 GLU 42 HA -0.02 0.04 0.57 -0.75 4.29 4.12 1p68A3 GLU 42 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 1p68A3 GLU 42 HB3 -0.04 0.06 0.08 -0.04 1.99 2.05 1p68A3 GLU 42 HG2 -0.02 0.30 0.14 -0.04 2.34 2.72 1p68A3 GLU 42 HG3 0.01 -0.06 -0.27 -0.04 2.34 1.98 1p68A3 ASP 43 H -0.02 0.34 -0.02 -0.55 8.40 8.16 1p68A3 ASP 43 HA 0.05 0.05 0.40 -0.75 4.63 4.38 1p68A3 ASP 43 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 1p68A3 ASP 43 HB3 0.00 0.08 0.17 -0.04 2.70 2.92 1p68A3 ILE 44 H -0.01 0.57 -0.38 -0.55 8.25 7.88 1p68A3 ILE 44 HA -0.08 0.06 0.57 -0.75 4.18 3.98 1p68A3 ILE 44 HB 0.06 0.09 -0.03 -0.04 1.89 1.96 1p68A3 ILE 44 HG12 -0.15 -0.06 -0.18 -0.04 1.49 1.06 1p68A3 ILE 44 HG13 -0.06 0.38 -0.23 -0.04 1.21 1.26 1p68A3 ILE 44 HG23 -0.21 -0.02 -0.05 -0.04 0.93 0.60 1p68A3 ILE 44 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 1p68A3 HIS 45 H 0.13 0.64 -0.00 -0.55 8.41 8.63 1p68A3 HIS 45 HA 0.10 -0.01 0.47 -0.75 4.63 4.43 1p68A3 HIS 45 HB2 0.05 0.03 0.33 -0.04 3.26 3.62 1p68A3 HIS 45 HB3 0.05 -0.03 0.04 -0.04 3.20 3.22 1p68A3 HIS 45 HD2 0.05 -0.11 0.00 -0.04 6.97 6.86 1p68A3 HIS 45 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 1p68A3 ASP 46 H 0.18 0.73 -0.19 -0.55 8.40 8.57 1p68A3 ASP 46 HA 0.10 0.10 0.57 -0.75 4.63 4.65 1p68A3 ASP 46 HB2 0.09 0.05 0.09 -0.04 2.71 2.89 1p68A3 ASP 46 HB3 0.10 0.05 -0.03 -0.04 2.70 2.77 1p68A3 PHE 47 H 0.31 0.14 -0.89 -0.55 8.34 7.35 1p68A3 PHE 47 HA 0.04 -0.09 0.62 -0.75 4.62 4.44 1p68A3 PHE 47 HB2 0.04 -0.03 -0.01 -0.04 3.15 3.10 1p68A3 PHE 47 HB3 0.05 0.17 0.39 -0.04 3.06 3.63 1p68A3 PHE 47 HD2 0.04 0.26 -0.14 -0.04 7.28 7.40 1p68A3 PHE 47 HE2 0.02 -0.14 0.05 -0.04 7.38 7.27 1p68A3 PHE 47 HZ 0.01 0.06 0.01 -0.04 7.32 7.35 1p68A3 MET 48 H 0.32 0.66 0.02 -0.55 8.47 8.92 1p68A3 MET 48 HA -0.32 -0.03 0.31 -0.75 4.52 3.72 1p68A3 MET 48 HB2 0.06 -0.15 -0.00 -0.04 2.15 2.01 1p68A3 MET 48 HB3 0.19 0.01 0.13 -0.04 2.03 2.33 1p68A3 MET 48 HG2 0.06 0.07 0.10 -0.04 2.63 2.82 1p68A3 MET 48 HG3 0.02 0.00 0.00 -0.04 2.56 2.55 1p68A3 MET 48 HE3 -0.05 -0.03 0.05 -0.04 2.10 2.04 1p68A3 GLN 49 H -0.02 0.05 -0.73 -0.55 8.47 7.23 1p68A3 GLN 49 HA -0.01 0.26 0.62 -0.75 4.36 4.48 1p68A3 GLN 49 HB2 0.01 0.00 0.07 -0.04 2.15 2.19 1p68A3 GLN 49 HB3 -0.00 -0.04 -0.00 -0.04 2.02 1.93 1p68A3 GLN 49 HG2 -0.00 0.05 0.15 -0.04 2.40 2.55 1p68A3 GLN 49 HG3 0.00 -0.03 0.04 -0.04 2.39 2.37 1p68A3 GLN 49 HE21 -0.00 0.00 0.04 -0.04 6.97 6.97 1p68A3 GLN 49 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1p68A3 GLY 50 H -0.15 0.43 -0.17 -0.55 8.43 7.99 1p68A3 GLY 50 HA2 -0.17 -0.04 0.38 -0.51 4.01 3.66 1p68A3 GLY 50 HA3 -0.06 0.28 0.93 -0.51 4.01 4.65 1p68A3 GLY 51 H -0.01 0.17 0.07 -0.55 8.43 8.11 1p68A3 GLY 51 HA2 0.02 0.07 0.37 -0.51 4.01 3.95 1p68A3 GLY 51 HA3 0.04 0.10 0.36 -0.51 4.01 4.00 1p68A3 GLY 52 H 0.04 -0.06 -0.44 -0.55 8.43 7.43 1p68A3 GLY 52 HA2 0.07 0.23 0.53 -0.51 4.01 4.33 1p68A3 GLY 52 HA3 0.13 -0.04 0.28 -0.51 4.01 3.87 1p68A3 SER 53 H -0.05 0.22 -0.08 -0.55 8.46 8.00 1p68A3 SER 53 HA 0.08 -0.11 0.54 -0.75 4.49 4.24 1p68A3 SER 53 HB2 -0.49 -0.04 0.08 -0.04 3.95 3.46 1p68A3 SER 53 HB3 -0.55 0.17 0.14 -0.04 3.93 3.65 1p68A3 GLY 54 H 0.22 0.01 0.19 -0.55 8.43 8.30 1p68A3 GLY 54 HA2 0.09 0.01 0.33 -0.51 4.01 3.93 1p68A3 GLY 54 HA3 0.02 0.23 0.53 -0.51 4.01 4.28 1p68A3 GLY 55 H 0.15 -0.18 0.09 -0.55 8.43 7.94 1p68A3 GLY 55 HA2 0.06 0.06 0.34 -0.51 4.01 3.96 1p68A3 GLY 55 HA3 0.06 0.27 0.45 -0.51 4.01 4.28 1p68A3 LYS 56 H 0.15 0.34 0.15 -0.55 8.42 8.50 1p68A3 LYS 56 HA 0.03 0.19 0.78 -0.75 4.32 4.56 1p68A3 LYS 56 HB2 0.02 -0.02 0.06 -0.04 1.87 1.90 1p68A3 LYS 56 HB3 0.09 0.16 0.12 -0.04 1.79 2.12 1p68A3 LYS 56 HG2 0.30 0.11 -0.02 -0.04 1.46 1.81 1p68A3 LYS 56 HG3 0.27 -0.29 0.19 -0.04 1.46 1.58 1p68A3 LYS 56 HD2 -0.93 -0.05 -0.15 -0.04 1.69 0.51 1p68A3 LYS 56 HD3 -0.19 -0.14 -0.57 -0.04 1.68 0.74 1p68A3 LYS 56 HE2 0.06 0.26 -0.12 -0.04 2.99 3.16 1p68A3 LYS 56 HE3 -0.14 -0.12 -0.42 -0.04 2.99 2.27 1p68A3 LEU 57 H 0.08 0.09 0.11 -0.55 8.37 8.10 1p68A3 LEU 57 HA -0.17 0.08 0.32 -0.75 4.35 3.83 1p68A3 LEU 57 HB2 -0.46 0.05 0.08 -0.04 1.64 1.27 1p68A3 LEU 57 HB3 0.10 -0.02 0.04 -0.04 1.64 1.72 1p68A3 LEU 57 HG 0.04 0.05 -0.05 -0.04 1.64 1.63 1p68A3 LEU 57 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.87 1p68A3 LEU 57 HD23 0.09 0.01 -0.30 -0.04 0.89 0.65 1p68A3 GLN 58 H 0.03 0.03 -0.94 -0.55 8.47 7.03 1p68A3 GLN 58 HA 0.03 0.19 0.66 -0.75 4.36 4.48 1p68A3 GLN 58 HB2 0.02 0.06 0.01 -0.04 2.15 2.20 1p68A3 GLN 58 HB3 0.05 -0.05 -0.04 -0.04 2.02 1.94 1p68A3 GLN 58 HG2 0.02 0.15 0.07 -0.04 2.40 2.60 1p68A3 GLN 58 HG3 0.01 0.03 -0.15 -0.04 2.39 2.24 1p68A3 GLN 58 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 1p68A3 GLN 58 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1p68A3 GLU 59 H -0.00 0.20 0.04 -0.55 8.60 8.29 1p68A3 GLU 59 HA -0.04 0.16 0.68 -0.75 4.29 4.34 1p68A3 GLU 59 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 1p68A3 GLU 59 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 1p68A3 GLU 59 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.24 1p68A3 GLU 59 HG3 -0.00 0.07 0.06 -0.04 2.34 2.42 1p68A3 MET 60 H -0.03 0.71 0.12 -0.55 8.47 8.73 1p68A3 MET 60 HA -0.04 0.11 0.52 -0.75 4.52 4.36 1p68A3 MET 60 HB2 -0.03 0.05 0.07 -0.04 2.15 2.19 1p68A3 MET 60 HB3 -0.07 -0.08 -0.17 -0.04 2.03 1.67 1p68A3 MET 60 HG2 -0.05 -0.02 -0.14 -0.04 2.63 2.38 1p68A3 MET 60 HG3 -0.01 -0.06 0.03 -0.04 2.56 2.48 1p68A3 MET 60 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.02 1p68A3 MET 61 H -0.03 0.20 -0.50 -0.55 8.47 7.59 1p68A3 MET 61 HA 0.23 -0.01 0.33 -0.75 4.52 4.32 1p68A3 MET 61 HB2 0.15 -0.08 0.03 -0.04 2.15 2.20 1p68A3 MET 61 HB3 0.19 0.22 0.21 -0.04 2.03 2.60 1p68A3 MET 61 HG2 0.04 0.06 0.26 -0.04 2.63 2.95 1p68A3 MET 61 HG3 -0.06 -0.14 -0.21 -0.04 2.56 2.11 1p68A3 MET 61 HE3 0.02 -0.01 0.04 -0.04 2.10 2.11 1p68A3 LYS 62 H -0.19 0.27 -0.54 -0.55 8.42 7.40 1p68A3 LYS 62 HA -0.40 0.02 0.31 -0.75 4.32 3.50 1p68A3 LYS 62 HB2 -0.14 0.22 0.04 -0.04 1.87 1.95 1p68A3 LYS 62 HB3 -0.17 -0.01 -0.03 -0.04 1.79 1.54 1p68A3 LYS 62 HG2 -0.17 -0.02 0.01 -0.04 1.46 1.24 1p68A3 LYS 62 HG3 -0.11 0.06 0.04 -0.04 1.46 1.41 1p68A3 LYS 62 HD2 -0.11 0.02 0.00 -0.04 1.69 1.56 1p68A3 LYS 62 HD3 -0.17 -0.07 0.02 -0.04 1.68 1.42 1p68A3 LYS 62 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.79 1p68A3 LYS 62 HE3 -0.09 0.03 -0.00 -0.04 2.99 2.88 1p68A3 GLU 63 H -0.20 0.43 -0.67 -0.55 8.60 7.61 1p68A3 GLU 63 HA -0.17 0.05 0.45 -0.75 4.29 3.87 1p68A3 GLU 63 HB2 -0.05 0.14 0.19 -0.04 2.09 2.33 1p68A3 GLU 63 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 1p68A3 GLU 63 HG2 0.18 0.00 -0.04 -0.04 2.34 2.44 1p68A3 GLU 63 HG3 -0.14 -0.03 0.05 -0.04 2.34 2.18 1p68A3 PHE 64 H -0.18 0.40 -0.07 -0.55 8.34 7.94 1p68A3 PHE 64 HA -0.04 0.02 0.47 -0.75 4.62 4.31 1p68A3 PHE 64 HB2 -0.03 -0.05 0.07 -0.04 3.15 3.09 1p68A3 PHE 64 HB3 -0.04 0.00 0.08 -0.04 3.06 3.06 1p68A3 PHE 64 HD2 -0.04 -0.08 -0.30 -0.04 7.28 6.83 1p68A3 PHE 64 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 1p68A3 PHE 64 HZ 0.09 -0.03 0.01 -0.04 7.32 7.34 1p68A3 GLN 65 H -0.77 0.37 -0.34 -0.55 8.47 7.17 1p68A3 GLN 65 HA 0.01 0.05 0.53 -0.75 4.36 4.20 1p68A3 GLN 65 HB2 -0.67 0.04 -0.00 -0.04 2.15 1.47 1p68A3 GLN 65 HB3 -0.37 0.10 0.01 -0.04 2.02 1.71 1p68A3 GLN 65 HG2 -0.13 0.01 -0.12 -0.04 2.40 2.12 1p68A3 GLN 65 HG3 -0.06 -0.05 0.01 -0.04 2.39 2.25 1p68A3 GLN 65 HE21 -0.12 -0.00 -0.06 -0.04 6.97 6.75 1p68A3 GLN 65 HE22 -0.15 0.02 -0.04 -0.04 7.69 7.47 1p68A3 GLN 66 H -0.22 0.43 -0.24 -0.55 8.47 7.89 1p68A3 GLN 66 HA -0.13 0.03 0.38 -0.75 4.36 3.88 1p68A3 GLN 66 HB2 -0.19 0.23 0.29 -0.04 2.15 2.43 1p68A3 GLN 66 HB3 -0.20 -0.01 0.02 -0.04 2.02 1.80 1p68A3 GLN 66 HG2 -0.19 -0.01 0.01 -0.04 2.40 2.17 1p68A3 GLN 66 HG3 -0.13 -0.07 0.08 -0.04 2.39 2.23 1p68A3 GLN 66 HE21 -0.12 -0.01 -0.04 -0.04 6.97 6.76 1p68A3 GLN 66 HE22 -0.14 -0.01 -0.02 -0.04 7.69 7.47 1p68A3 VAL 67 H -0.09 0.35 -0.39 -0.55 8.24 7.56 1p68A3 VAL 67 HA -0.15 0.04 0.34 -0.75 4.13 3.61 1p68A3 VAL 67 HB -0.03 0.18 0.06 -0.04 2.12 2.29 1p68A3 VAL 67 HG13 -0.11 -0.03 -0.19 -0.04 0.97 0.59 1p68A3 VAL 67 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.78 1p68A3 LEU 68 H -0.03 0.29 -0.29 -0.55 8.37 7.80 1p68A3 LEU 68 HA 0.00 -0.04 0.36 -0.75 4.35 3.92 1p68A3 LEU 68 HB2 0.01 0.16 0.13 -0.04 1.64 1.90 1p68A3 LEU 68 HB3 0.01 -0.01 0.03 -0.04 1.64 1.62 1p68A3 LEU 68 HG 0.02 -0.07 0.00 -0.04 1.64 1.55 1p68A3 LEU 68 HD13 0.05 0.04 0.01 -0.04 0.93 0.98 1p68A3 LEU 68 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1p68A3 ASP 69 H -0.06 0.31 -0.86 -0.55 8.40 7.24 1p68A3 ASP 69 HA -0.01 0.02 0.41 -0.75 4.63 4.29 1p68A3 ASP 69 HB2 -0.07 0.02 0.21 -0.04 2.71 2.83 1p68A3 ASP 69 HB3 -0.05 -0.01 0.15 -0.04 2.70 2.75 1p68A3 GLU 70 H -0.07 0.39 0.04 -0.55 8.60 8.41 1p68A3 GLU 70 HA 0.19 0.05 0.30 -0.75 4.29 4.08 1p68A3 GLU 70 HB2 -0.25 0.02 0.13 -0.04 2.09 1.95 1p68A3 GLU 70 HB3 -0.67 -0.00 -0.05 -0.04 1.99 1.23 1p68A3 GLU 70 HG2 -1.21 -0.05 -0.10 -0.04 2.34 0.93 1p68A3 GLU 70 HG3 0.23 0.05 0.01 -0.04 2.34 2.59 1p68A3 LEU 71 H 0.03 0.24 -0.62 -0.55 8.37 7.47 1p68A3 LEU 71 HA 0.78 0.06 0.42 -0.75 4.35 4.85 1p68A3 LEU 71 HB2 0.14 -0.04 0.00 -0.04 1.64 1.70 1p68A3 LEU 71 HB3 0.08 0.00 0.15 -0.04 1.64 1.83 1p68A3 LEU 71 HG 0.18 0.07 -0.32 -0.04 1.64 1.53 1p68A3 LEU 71 HD13 0.22 -0.03 -0.16 -0.04 0.93 0.92 1p68A3 LEU 71 HD23 0.06 -0.02 0.03 -0.04 0.89 0.92 1p68A3 ASN 72 H 0.10 0.92 0.20 -0.55 8.53 9.20 1p68A3 ASN 72 HA 0.08 -0.09 0.43 -0.75 4.76 4.42 1p68A3 ASN 72 HB2 0.04 0.30 0.22 -0.04 2.88 3.40 1p68A3 ASN 72 HB3 0.02 -0.01 0.00 -0.04 2.79 2.77 1p68A3 ASN 72 HD21 0.01 0.07 -0.01 -0.04 7.03 7.06 1p68A3 ASN 72 HD22 0.02 -0.08 -0.00 -0.04 7.74 7.63 1p68A3 ASN 73 H 0.12 0.45 -0.71 -0.55 8.53 7.84 1p68A3 ASN 73 HA -0.07 0.04 0.63 -0.75 4.76 4.61 1p68A3 ASN 73 HB2 -0.00 -0.06 0.03 -0.04 2.88 2.80 1p68A3 ASN 73 HB3 0.06 0.09 -0.00 -0.04 2.79 2.90 1p68A3 ASN 73 HD21 -0.05 -0.02 0.02 -0.04 7.03 6.94 1p68A3 ASN 73 HD22 -0.08 -0.04 0.04 -0.04 7.74 7.62 1p68A3 HIS 74 H 0.13 0.61 -0.29 -0.55 8.41 8.32 1p68A3 HIS 74 HA -0.16 0.01 0.55 -0.75 4.63 4.27 1p68A3 HIS 74 HB2 0.21 0.24 0.21 -0.04 3.26 3.88 1p68A3 HIS 74 HB3 -0.67 -0.23 0.41 -0.04 3.20 2.67 1p68A3 HIS 74 HD2 0.52 0.12 -0.05 -0.04 6.97 7.52 1p68A3 HIS 74 HE1 0.08 -0.09 0.05 -0.04 7.75 7.74 1p68A3 LEU 75 H 0.03 0.13 0.01 -0.55 8.37 7.99 1p68A3 LEU 75 HA 0.06 0.35 0.49 -0.75 4.35 4.49 1p68A3 LEU 75 HB2 0.02 0.11 0.20 -0.04 1.64 1.93 1p68A3 LEU 75 HB3 0.02 -0.11 0.12 -0.04 1.64 1.63 1p68A3 LEU 75 HG 0.06 -0.18 0.06 -0.04 1.64 1.55 1p68A3 LEU 75 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.81 1p68A3 LEU 75 HD23 0.09 0.06 0.03 -0.04 0.89 1.02 1p68A3 GLN 76 H -0.06 0.31 0.23 -0.55 8.47 8.42 1p68A3 GLN 76 HA -0.07 0.12 0.52 -0.75 4.36 4.17 1p68A3 GLN 76 HB2 -0.14 -0.12 0.02 -0.04 2.15 1.86 1p68A3 GLN 76 HB3 -0.07 -0.03 -0.07 -0.04 2.02 1.81 1p68A3 GLN 76 HG2 -0.29 0.17 -0.03 -0.04 2.40 2.22 1p68A3 GLN 76 HG3 -0.11 -0.11 -0.02 -0.04 2.39 2.11 1p68A3 GLN 76 HE21 -0.14 0.05 -0.04 -0.04 6.97 6.80 1p68A3 GLN 76 HE22 -0.05 -0.04 0.00 -0.04 7.69 7.56 1p68A3 GLY 77 H -0.01 0.02 0.04 -0.55 8.43 7.94 1p68A3 GLY 77 HA2 -0.00 0.15 0.67 -0.51 4.01 4.32 1p68A3 GLY 77 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 1p68A3 GLY 78 H 0.04 0.07 -0.02 -0.55 8.43 7.97 1p68A3 GLY 78 HA2 0.02 0.12 0.36 -0.51 4.01 4.00 1p68A3 GLY 78 HA3 0.05 0.11 0.42 -0.51 4.01 4.08 1p68A3 LYS 79 H 0.03 0.32 0.11 -0.55 8.42 8.33 1p68A3 LYS 79 HA 0.09 0.05 0.39 -0.75 4.32 4.09 1p68A3 LYS 79 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 1p68A3 LYS 79 HB3 0.10 0.00 0.07 -0.04 1.79 1.92 1p68A3 LYS 79 HG2 0.05 0.07 0.09 -0.04 1.46 1.62 1p68A3 LYS 79 HG3 0.03 0.00 0.14 -0.04 1.46 1.60 1p68A3 LYS 79 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1p68A3 LYS 79 HD3 0.00 0.09 0.05 -0.04 1.68 1.78 1p68A3 LYS 79 HE2 0.00 0.06 0.08 -0.04 2.99 3.09 1p68A3 LYS 79 HE3 -0.00 -0.14 0.09 -0.04 2.99 2.90 1p68A3 HIS 80 H 0.13 0.08 -0.60 -0.55 8.41 7.47 1p68A3 HIS 80 HA 0.03 0.04 0.28 -0.75 4.63 4.23 1p68A3 HIS 80 HB2 -0.01 -0.00 0.04 -0.04 3.26 3.25 1p68A3 HIS 80 HB3 0.02 0.06 -0.05 -0.04 3.20 3.18 1p68A3 HIS 80 HD2 0.00 0.02 -0.04 -0.04 6.97 6.90 1p68A3 HIS 80 HE1 0.04 0.01 0.00 -0.04 7.75 7.77 1p68A3 THR 81 H 0.11 0.61 -0.36 -0.55 8.28 8.09 1p68A3 THR 81 HA -0.01 0.11 0.46 -0.75 4.39 4.19 1p68A3 THR 81 HB 0.07 0.08 0.11 -0.04 4.32 4.54 1p68A3 THR 81 HG23 0.06 0.05 -0.43 -0.04 1.22 0.85 1p68A3 VAL 82 H 0.09 0.19 0.02 -0.55 8.24 8.00 1p68A3 VAL 82 HA 0.07 -0.01 0.36 -0.75 4.13 3.80 1p68A3 VAL 82 HB 0.10 0.07 0.10 -0.04 2.12 2.36 1p68A3 VAL 82 HG13 0.06 -0.00 -0.01 -0.04 0.97 0.98 1p68A3 VAL 82 HG23 0.11 0.02 -0.05 -0.04 0.95 0.98 1p68A3 HIS 83 H 0.20 1.02 -0.26 -0.55 8.41 8.83 1p68A3 HIS 83 HA 0.04 -0.02 0.36 -0.75 4.63 4.25 1p68A3 HIS 83 HB2 0.10 0.13 -0.15 -0.04 3.26 3.29 1p68A3 HIS 83 HB3 0.10 0.10 -0.05 -0.04 3.20 3.31 1p68A3 HIS 83 HD2 0.09 0.03 -0.08 -0.04 6.97 6.96 1p68A3 HIS 83 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 1p68A3 HIS 84 H 0.17 0.57 -0.29 -0.55 8.41 8.31 1p68A3 HIS 84 HA -0.00 0.04 0.54 -0.75 4.63 4.46 1p68A3 HIS 84 HB2 -0.08 0.11 0.20 -0.04 3.26 3.44 1p68A3 HIS 84 HB3 -0.04 0.06 0.12 -0.04 3.20 3.30 1p68A3 HIS 84 HD2 -0.02 -0.02 -0.07 -0.04 6.97 6.81 1p68A3 HIS 84 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 1p68A3 ILE 85 H 0.08 0.32 -0.16 -0.55 8.25 7.94 1p68A3 ILE 85 HA 0.02 0.11 0.71 -0.75 4.18 4.26 1p68A3 ILE 85 HB 0.02 -0.01 -0.06 -0.04 1.89 1.80 1p68A3 ILE 85 HG12 0.04 -0.07 0.06 -0.04 1.49 1.48 1p68A3 ILE 85 HG13 0.02 0.01 -0.47 -0.04 1.21 0.73 1p68A3 ILE 85 HG23 0.06 0.03 -0.12 -0.04 0.93 0.86 1p68A3 ILE 85 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.75 1p68A3 GLU 86 H -0.00 1.35 0.18 -0.55 8.60 9.58 1p68A3 GLU 86 HA -0.01 0.01 0.56 -0.75 4.29 4.10 1p68A3 GLU 86 HB2 -0.05 -0.00 -0.00 -0.04 2.09 2.00 1p68A3 GLU 86 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.97 1p68A3 GLU 86 HG2 0.00 -0.11 -0.36 -0.04 2.34 1.83 1p68A3 GLU 86 HG3 -0.09 0.05 0.28 -0.04 2.34 2.54 1p68A3 GLN 87 H -0.12 0.56 -0.06 -0.55 8.47 8.31 1p68A3 GLN 87 HA -0.09 0.03 0.35 -0.75 4.36 3.89 1p68A3 GLN 87 HB2 -0.17 0.30 0.24 -0.04 2.15 2.48 1p68A3 GLN 87 HB3 -0.13 -0.02 -0.02 -0.04 2.02 1.81 1p68A3 GLN 87 HG2 -0.15 -0.01 0.03 -0.04 2.40 2.23 1p68A3 GLN 87 HG3 -0.11 -0.04 0.05 -0.04 2.39 2.26 1p68A3 GLN 87 HE21 -0.12 0.01 -0.04 -0.04 6.97 6.78 1p68A3 GLN 87 HE22 -0.20 -0.02 -0.06 -0.04 7.69 7.37 1p68A3 ASN 88 H -0.09 0.09 -0.86 -0.55 8.53 7.12 1p68A3 ASN 88 HA -0.07 0.12 0.54 -0.75 4.76 4.60 1p68A3 ASN 88 HB2 -0.07 0.16 0.25 -0.04 2.88 3.18 1p68A3 ASN 88 HB3 -0.05 -0.07 -0.04 -0.04 2.79 2.59 1p68A3 ASN 88 HD21 -0.33 0.02 0.01 -0.04 7.03 6.69 1p68A3 ASN 88 HD22 -0.42 -0.07 0.00 -0.04 7.74 7.20 1p68A3 ILE 89 H -0.03 0.91 0.16 -0.55 8.25 8.74 1p68A3 ILE 89 HA -0.10 -0.03 0.43 -0.75 4.18 3.72 1p68A3 ILE 89 HB 0.01 0.36 0.24 -0.04 1.89 2.46 1p68A3 ILE 89 HG12 0.07 0.00 -0.02 -0.04 1.49 1.50 1p68A3 ILE 89 HG13 -0.10 -0.08 0.09 -0.04 1.21 1.08 1p68A3 ILE 89 HG23 0.18 -0.02 -0.17 -0.04 0.93 0.87 1p68A3 ILE 89 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 1p68A3 LYS 90 H 0.00 0.72 -0.11 -0.55 8.42 8.48 1p68A3 LYS 90 HA 0.02 -0.01 0.42 -0.75 4.32 4.00 1p68A3 LYS 90 HB2 -0.02 0.15 0.03 -0.04 1.87 1.98 1p68A3 LYS 90 HB3 -0.08 -0.06 0.03 -0.04 1.79 1.64 1p68A3 LYS 90 HG2 -0.01 -0.10 0.12 -0.04 1.46 1.43 1p68A3 LYS 90 HG3 -0.05 -0.07 -0.06 -0.04 1.46 1.24 1p68A3 LYS 90 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.55 1p68A3 LYS 90 HD3 -0.07 -0.04 -0.00 -0.04 1.68 1.53 1p68A3 LYS 90 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1p68A3 LYS 90 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 1p68A3 GLU 91 H 0.05 0.30 -0.69 -0.55 8.60 7.71 1p68A3 GLU 91 HA 0.35 0.06 0.66 -0.75 4.29 4.61 1p68A3 GLU 91 HB2 0.04 0.41 0.27 -0.04 2.09 2.77 1p68A3 GLU 91 HB3 0.09 -0.10 0.11 -0.04 1.99 2.05 1p68A3 GLU 91 HG2 0.05 -0.05 0.07 -0.04 2.34 2.37 1p68A3 GLU 91 HG3 0.19 -0.08 0.06 -0.04 2.34 2.47 1p68A3 ILE 92 H 0.05 0.32 -0.45 -0.55 8.25 7.63 1p68A3 ILE 92 HA 0.01 0.06 0.49 -0.75 4.18 3.99 1p68A3 ILE 92 HB -0.19 0.16 0.30 -0.04 1.89 2.12 1p68A3 ILE 92 HG12 -0.13 -0.11 0.02 -0.04 1.49 1.23 1p68A3 ILE 92 HG13 -0.08 -0.01 -0.04 -0.04 1.21 1.04 1p68A3 ILE 92 HG23 -0.46 -0.04 -0.14 -0.04 0.93 0.25 1p68A3 ILE 92 HD13 -0.05 -0.03 -0.25 -0.04 0.88 0.52 1p68A3 PHE 93 H 0.22 0.44 -0.12 -0.55 8.34 8.33 1p68A3 PHE 93 HA -0.05 -0.00 0.36 -0.75 4.62 4.18 1p68A3 PHE 93 HB2 0.25 -0.03 0.09 -0.04 3.15 3.42 1p68A3 PHE 93 HB3 0.28 0.11 0.12 -0.04 3.06 3.52 1p68A3 PHE 93 HD2 0.01 -0.06 -0.02 -0.04 7.28 7.17 1p68A3 PHE 93 HE2 -0.19 -0.00 -0.02 -0.04 7.38 7.13 1p68A3 PHE 93 HZ -0.35 -0.00 -0.04 -0.04 7.32 6.88 1p68A3 HIS 94 H 0.27 0.20 -0.78 -0.55 8.41 7.56 1p68A3 HIS 94 HA -0.87 0.07 0.39 -0.75 4.63 3.46 1p68A3 HIS 94 HB2 0.09 0.10 0.13 -0.04 3.26 3.55 1p68A3 HIS 94 HB3 -0.07 0.02 0.07 -0.04 3.20 3.17 1p68A3 HIS 94 HD2 -0.23 -0.03 -0.04 -0.04 6.97 6.63 1p68A3 HIS 94 HE1 0.10 0.00 -0.01 -0.04 7.75 7.80 1p68A3 HIS 95 H 0.19 0.42 0.00 -0.55 8.41 8.48 1p68A3 HIS 95 HA -0.01 0.06 0.37 -0.75 4.63 4.29 1p68A3 HIS 95 HB2 -0.00 0.11 0.15 -0.04 3.26 3.48 1p68A3 HIS 95 HB3 0.00 -0.05 0.09 -0.04 3.20 3.20 1p68A3 HIS 95 HD2 0.00 -0.03 0.03 -0.04 6.97 6.93 1p68A3 HIS 95 HE1 -0.05 0.01 0.01 -0.04 7.75 7.67 1p68A3 LEU 96 H -0.03 0.15 -1.11 -0.55 8.37 6.83 1p68A3 LEU 96 HA 0.09 0.09 0.69 -0.75 4.35 4.46 1p68A3 LEU 96 HB2 -0.02 0.01 0.21 -0.04 1.64 1.80 1p68A3 LEU 96 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.52 1p68A3 LEU 96 HG -0.03 0.31 -0.10 -0.04 1.64 1.78 1p68A3 LEU 96 HD13 -0.20 -0.04 -0.18 -0.04 0.93 0.47 1p68A3 LEU 96 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 1p68A3 GLU 97 H -0.21 1.08 0.24 -0.55 8.60 9.17 1p68A3 GLU 97 HA -0.05 -0.04 0.49 -0.75 4.29 3.94 1p68A3 GLU 97 HB2 -0.41 0.23 0.21 -0.04 2.09 2.08 1p68A3 GLU 97 HB3 -0.44 0.02 0.03 -0.04 1.99 1.56 1p68A3 GLU 97 HG2 -0.19 0.02 0.02 -0.04 2.34 2.15 1p68A3 GLU 97 HG3 -0.11 -0.08 0.07 -0.04 2.34 2.18 1p68A3 GLU 98 H -0.12 0.19 -0.68 -0.55 8.60 7.45 1p68A3 GLU 98 HA -0.09 0.12 0.65 -0.75 4.29 4.21 1p68A3 GLU 98 HB2 -0.13 0.01 0.07 -0.04 2.09 2.00 1p68A3 GLU 98 HB3 -0.10 -0.04 -0.03 -0.04 1.99 1.77 1p68A3 GLU 98 HG2 -0.14 -0.03 -0.08 -0.04 2.34 2.05 1p68A3 GLU 98 HG3 -0.09 -0.10 -0.19 -0.04 2.34 1.92 1p68A3 LEU 99 H -0.01 0.23 -0.35 -0.55 8.37 7.69 1p68A3 LEU 99 HA -0.03 0.08 0.49 -0.75 4.35 4.14 1p68A3 LEU 99 HB2 0.07 0.17 0.23 -0.04 1.64 2.06 1p68A3 LEU 99 HB3 0.04 0.02 0.20 -0.04 1.64 1.85 1p68A3 LEU 99 HG -0.18 0.10 -0.11 -0.04 1.64 1.41 1p68A3 LEU 99 HD13 0.24 -0.04 0.09 -0.04 0.93 1.17 1p68A3 LEU 99 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.85 1p68A3 VAL 100 H -0.01 0.23 -0.04 -0.55 8.24 7.86 1p68A3 VAL 100 HA -0.31 0.15 0.40 -0.75 4.13 3.62 1p68A3 VAL 100 HB 0.11 0.01 0.03 -0.04 2.12 2.23 1p68A3 VAL 100 HG13 -0.04 -0.02 0.00 -0.04 0.97 0.87 1p68A3 VAL 100 HG23 0.04 -0.02 0.07 -0.04 0.95 1.00 1p68A3 HIS 101 H 0.07 0.01 -0.61 -0.55 8.41 7.34 1p68A3 HIS 101 HA -0.06 0.05 0.50 -0.75 4.63 4.35 1p68A3 HIS 101 HB2 -0.07 0.18 0.20 -0.04 3.26 3.54 1p68A3 HIS 101 HB3 -0.05 -0.05 -0.05 -0.04 3.20 3.01 1p68A3 HIS 101 HD2 -0.03 -0.13 -0.08 -0.04 6.97 6.69 1p68A3 HIS 101 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.65 1p68A3 ARG 102 H -0.02 0.29 -0.36 -0.55 8.46 7.82 1p68A3 ARG 102 HA 0.02 0.05 0.29 -0.75 4.34 3.94 1p68A3 ARG 102 HB2 0.08 -0.08 0.07 -0.04 1.90 1.93 1p68A3 ARG 102 HB3 0.02 0.07 0.13 -0.04 1.80 1.98 1p68A3 ARG 102 HG2 -0.05 0.11 0.35 -0.04 1.67 2.03 1p68A3 ARG 102 HG3 0.13 -0.01 0.09 -0.04 1.67 1.84 1p68A3 ARG 102 HD2 0.32 -0.08 0.05 -0.04 3.22 3.47 1p68A3 ARG 102 HD3 0.19 -0.04 0.03 -0.04 3.22 3.36