============================================================================= 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 0.403 -19.967 1.019 -99.200 -91.000 HIS 20 0.900 -4.308 9.891 4.879 -99.200 -91.000 TRP 23 1.040 -2.532 13.802 -0.584 -99.200 -91.000 TRP6 23 1.020 -2.796 14.615 -2.769 -99.200 -91.000 HIS 24 0.900 -1.472 19.164 -3.628 -99.200 -91.000 HIS 31 0.900 -10.885 9.029 4.597 -99.200 -91.000 HIS 36 0.900 -8.835 3.332 -5.716 -99.200 -91.000 HIS 45 0.900 -8.098 -9.356 5.399 -99.200 -91.000 PHE 47 1.000 -8.882 -11.920 -3.789 -99.200 -91.000 PHE 64 1.000 0.855 -2.127 -2.714 -99.200 -91.000 HIS 74 0.900 -0.046 16.955 -6.790 -99.200 -91.000 HIS 80 0.900 9.737 14.433 5.898 -99.200 -91.000 HIS 83 0.900 13.028 9.266 -0.591 -99.200 -91.000 HIS 84 0.900 9.803 4.793 7.236 -99.200 -91.000 PHE 93 1.000 6.701 -5.408 -5.967 -99.200 -91.000 HIS 94 0.900 10.791 -8.486 -3.236 -99.200 -91.000 HIS 95 0.900 8.491 -10.111 3.031 -99.200 -91.000 HIS 101 0.900 5.547 -16.197 -9.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p68A4 MET 1 HA -0.22 -0.07 0.24 -0.75 4.52 3.71 1p68A4 MET 1 HB2 -0.19 0.01 0.10 -0.04 2.15 2.03 1p68A4 MET 1 HB3 -0.14 -0.09 -0.04 -0.04 2.03 1.72 1p68A4 MET 1 HG2 -0.07 -0.03 0.01 -0.04 2.63 2.50 1p68A4 MET 1 HG3 -0.09 0.01 0.05 -0.04 2.56 2.48 1p68A4 MET 1 HE3 -0.08 -0.00 0.02 -0.04 2.10 2.00 1p68A4 TYR 2 H -0.06 0.21 0.15 -0.55 8.29 8.04 1p68A4 TYR 2 HA 0.01 0.07 0.94 -0.75 4.56 4.83 1p68A4 TYR 2 HB2 -0.00 0.02 0.14 -0.04 3.06 3.17 1p68A4 TYR 2 HB3 0.01 0.01 0.14 -0.04 2.98 3.09 1p68A4 TYR 2 HD2 -0.00 -0.08 -0.02 -0.04 7.15 7.00 1p68A4 TYR 2 HE2 -0.01 0.08 -0.01 -0.04 6.85 6.86 1p68A4 GLY 3 H 0.12 0.09 0.07 -0.55 8.43 8.16 1p68A4 GLY 3 HA2 0.06 0.07 0.30 -0.51 4.01 3.93 1p68A4 GLY 3 HA3 0.05 0.34 0.85 -0.51 4.01 4.74 1p68A4 LYS 4 H 0.03 0.29 -0.15 -0.55 8.42 8.04 1p68A4 LYS 4 HA 0.03 0.10 0.44 -0.75 4.32 4.14 1p68A4 LYS 4 HB2 0.01 0.08 0.05 -0.04 1.87 1.98 1p68A4 LYS 4 HB3 0.02 0.08 -0.01 -0.04 1.79 1.85 1p68A4 LYS 4 HG2 0.02 0.08 -0.02 -0.04 1.46 1.50 1p68A4 LYS 4 HG3 0.03 -0.13 0.13 -0.04 1.46 1.44 1p68A4 LYS 4 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1p68A4 LYS 4 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 1p68A4 LYS 4 HE2 0.02 0.02 0.05 -0.04 2.99 3.04 1p68A4 LYS 4 HE3 0.03 -0.15 0.13 -0.04 2.99 2.95 1p68A4 LEU 5 H 0.06 -0.00 -0.46 -0.55 8.37 7.43 1p68A4 LEU 5 HA 0.08 0.13 0.31 -0.75 4.35 4.11 1p68A4 LEU 5 HB2 0.09 -0.08 0.09 -0.04 1.64 1.69 1p68A4 LEU 5 HB3 0.06 -0.00 -0.09 -0.04 1.64 1.57 1p68A4 LEU 5 HG 0.08 0.04 0.14 -0.04 1.64 1.85 1p68A4 LEU 5 HD13 0.10 -0.05 -0.18 -0.04 0.93 0.76 1p68A4 LEU 5 HD23 0.10 0.04 0.10 -0.04 0.89 1.08 1p68A4 ASN 6 H 0.06 0.46 -0.64 -0.55 8.53 7.87 1p68A4 ASN 6 HA 0.04 0.01 0.44 -0.75 4.76 4.49 1p68A4 ASN 6 HB2 0.12 0.04 0.14 -0.04 2.88 3.14 1p68A4 ASN 6 HB3 0.07 0.08 0.14 -0.04 2.79 3.04 1p68A4 ASN 6 HD21 0.06 -0.05 0.06 -0.04 7.03 7.06 1p68A4 ASN 6 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 1p68A4 ASP 7 H 0.04 0.35 -0.01 -0.55 8.40 8.23 1p68A4 ASP 7 HA 0.02 0.02 0.37 -0.75 4.63 4.28 1p68A4 ASP 7 HB2 0.02 0.11 0.23 -0.04 2.71 3.02 1p68A4 ASP 7 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 1p68A4 LEU 8 H 0.02 0.23 -0.61 -0.55 8.37 7.45 1p68A4 LEU 8 HA -0.03 0.10 0.65 -0.75 4.35 4.32 1p68A4 LEU 8 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.58 1p68A4 LEU 8 HB3 0.01 0.14 0.09 -0.04 1.64 1.85 1p68A4 LEU 8 HG -0.25 0.00 0.01 -0.04 1.64 1.36 1p68A4 LEU 8 HD13 -0.03 0.00 -0.17 -0.04 0.93 0.69 1p68A4 LEU 8 HD23 -0.11 -0.01 0.09 -0.04 0.89 0.81 1p68A4 LEU 9 H -0.00 0.30 0.05 -0.55 8.37 8.18 1p68A4 LEU 9 HA -0.08 0.04 0.50 -0.75 4.35 4.05 1p68A4 LEU 9 HB2 -0.01 0.10 0.13 -0.04 1.64 1.83 1p68A4 LEU 9 HB3 -0.04 -0.02 0.03 -0.04 1.64 1.57 1p68A4 LEU 9 HG -0.09 0.05 -0.03 -0.04 1.64 1.53 1p68A4 LEU 9 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 1p68A4 LEU 9 HD23 -0.24 -0.02 0.06 -0.04 0.89 0.64 1p68A4 GLU 10 H -0.01 0.90 -0.10 -0.55 8.60 8.84 1p68A4 GLU 10 HA -0.02 -0.04 0.35 -0.75 4.29 3.83 1p68A4 GLU 10 HB2 -0.00 0.21 0.06 -0.04 2.09 2.33 1p68A4 GLU 10 HB3 -0.00 -0.03 -0.06 -0.04 1.99 1.85 1p68A4 GLU 10 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.27 1p68A4 GLU 10 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 1p68A4 ASP 11 H -0.01 0.30 -0.45 -0.55 8.40 7.70 1p68A4 ASP 11 HA 0.01 0.02 0.30 -0.75 4.63 4.21 1p68A4 ASP 11 HB2 -0.02 0.18 0.13 -0.04 2.71 2.96 1p68A4 ASP 11 HB3 -0.01 0.01 -0.06 -0.04 2.70 2.60 1p68A4 LEU 12 H -0.03 0.36 -0.36 -0.55 8.37 7.79 1p68A4 LEU 12 HA 0.03 0.02 0.39 -0.75 4.35 4.04 1p68A4 LEU 12 HB2 -0.04 -0.04 0.08 -0.04 1.64 1.61 1p68A4 LEU 12 HB3 -0.09 0.25 0.21 -0.04 1.64 1.96 1p68A4 LEU 12 HG 0.02 -0.03 -0.43 -0.04 1.64 1.16 1p68A4 LEU 12 HD13 -0.12 -0.00 -0.01 -0.04 0.93 0.75 1p68A4 LEU 12 HD23 -0.11 0.07 0.06 -0.04 0.89 0.87 1p68A4 GLN 13 H -0.01 0.37 -0.01 -0.55 8.47 8.27 1p68A4 GLN 13 HA 0.04 -0.01 0.37 -0.75 4.36 4.00 1p68A4 GLN 13 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 1p68A4 GLN 13 HB3 -0.00 0.13 0.13 -0.04 2.02 2.24 1p68A4 GLN 13 HG2 0.01 0.03 -0.05 -0.04 2.40 2.34 1p68A4 GLN 13 HG3 0.03 -0.04 -0.08 -0.04 2.39 2.26 1p68A4 GLN 13 HE21 0.07 -0.04 0.02 -0.04 6.97 6.97 1p68A4 GLN 13 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 1p68A4 GLU 14 H 0.02 0.64 -0.28 -0.55 8.60 8.44 1p68A4 GLU 14 HA 0.03 0.02 0.51 -0.75 4.29 4.10 1p68A4 GLU 14 HB2 0.03 -0.05 0.07 -0.04 2.09 2.09 1p68A4 GLU 14 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 1p68A4 GLU 14 HG2 0.02 0.10 0.12 -0.04 2.34 2.55 1p68A4 GLU 14 HG3 0.04 0.11 -0.09 -0.04 2.34 2.36 1p68A4 VAL 15 H 0.05 0.43 -0.33 -0.55 8.24 7.84 1p68A4 VAL 15 HA 0.10 0.04 0.53 -0.75 4.13 4.04 1p68A4 VAL 15 HB 0.07 0.27 0.21 -0.04 2.12 2.63 1p68A4 VAL 15 HG13 0.08 -0.06 0.01 -0.04 0.97 0.96 1p68A4 VAL 15 HG23 0.14 -0.03 0.02 -0.04 0.95 1.04 1p68A4 LEU 16 H 0.08 0.47 -0.25 -0.55 8.37 8.13 1p68A4 LEU 16 HA 0.09 -0.01 0.42 -0.75 4.35 4.09 1p68A4 LEU 16 HB2 0.11 0.31 0.16 -0.04 1.64 2.18 1p68A4 LEU 16 HB3 0.10 -0.09 -0.02 -0.04 1.64 1.59 1p68A4 LEU 16 HG 0.05 -0.04 0.02 -0.04 1.64 1.63 1p68A4 LEU 16 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 1p68A4 LEU 16 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 1p68A4 LYS 17 H 0.12 0.34 -0.38 -0.55 8.42 7.94 1p68A4 LYS 17 HA 0.12 -0.01 0.30 -0.75 4.32 3.98 1p68A4 LYS 17 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 1p68A4 LYS 17 HB3 0.05 0.23 0.10 -0.04 1.79 2.13 1p68A4 LYS 17 HG2 -0.04 -0.07 0.02 -0.04 1.46 1.33 1p68A4 LYS 17 HG3 -0.02 0.00 0.01 -0.04 1.46 1.41 1p68A4 LYS 17 HD2 0.04 -0.00 -0.53 -0.04 1.69 1.15 1p68A4 LYS 17 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.52 1p68A4 LYS 17 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1p68A4 LYS 17 HE3 0.03 0.07 -0.02 -0.04 2.99 3.04 1p68A4 ASN 18 H 0.11 0.32 -0.49 -0.55 8.53 7.92 1p68A4 ASN 18 HA 0.08 0.07 0.43 -0.75 4.76 4.58 1p68A4 ASN 18 HB2 0.09 0.14 0.10 -0.04 2.88 3.17 1p68A4 ASN 18 HB3 0.09 -0.05 -0.10 -0.04 2.79 2.69 1p68A4 ASN 18 HD21 0.08 0.02 -0.02 -0.04 7.03 7.06 1p68A4 ASN 18 HD22 0.08 -0.09 -0.03 -0.04 7.74 7.66 1p68A4 LEU 19 H 0.12 0.31 -0.17 -0.55 8.37 8.09 1p68A4 LEU 19 HA 0.11 -0.05 0.30 -0.75 4.35 3.95 1p68A4 LEU 19 HB2 0.08 -0.06 0.06 -0.04 1.64 1.68 1p68A4 LEU 19 HB3 0.08 0.07 0.26 -0.04 1.64 2.01 1p68A4 LEU 19 HG 0.09 -0.10 -0.30 -0.04 1.64 1.30 1p68A4 LEU 19 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1p68A4 LEU 19 HD23 -0.22 -0.03 -0.09 -0.04 0.89 0.51 1p68A4 HIS 20 H 0.27 0.62 -0.38 -0.55 8.41 8.37 1p68A4 HIS 20 HA 0.32 -0.04 0.33 -0.75 4.63 4.49 1p68A4 HIS 20 HB2 0.06 0.40 0.11 -0.04 3.26 3.80 1p68A4 HIS 20 HB3 0.08 -0.12 -0.01 -0.04 3.20 3.11 1p68A4 HIS 20 HD2 0.03 0.12 -0.57 -0.04 6.97 6.51 1p68A4 HIS 20 HE1 -0.11 -0.01 -0.17 -0.04 7.75 7.42 1p68A4 LYS 21 H 0.17 0.50 -0.38 -0.55 8.42 8.15 1p68A4 LYS 21 HA 0.06 0.04 0.72 -0.75 4.32 4.38 1p68A4 LYS 21 HB2 0.06 0.09 0.07 -0.04 1.87 2.06 1p68A4 LYS 21 HB3 0.04 -0.04 0.18 -0.04 1.79 1.93 1p68A4 LYS 21 HG2 0.10 0.14 0.09 -0.04 1.46 1.75 1p68A4 LYS 21 HG3 0.05 -0.01 0.04 -0.04 1.46 1.51 1p68A4 LYS 21 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1p68A4 LYS 21 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1p68A4 LYS 21 HE2 0.11 0.14 -0.52 -0.04 2.99 2.67 1p68A4 LYS 21 HE3 0.18 -0.05 -0.38 -0.04 2.99 2.69 1p68A4 ASN 22 H 0.11 0.40 -0.29 -0.55 8.53 8.21 1p68A4 ASN 22 HA -0.03 0.20 0.79 -0.75 4.76 4.96 1p68A4 ASN 22 HB2 0.01 -0.09 -0.01 -0.04 2.88 2.75 1p68A4 ASN 22 HB3 -0.08 -0.02 0.13 -0.04 2.79 2.77 1p68A4 ASN 22 HD21 0.05 -0.03 -0.15 -0.04 7.03 6.86 1p68A4 ASN 22 HD22 0.06 0.38 -0.12 -0.04 7.74 8.02 1p68A4 TRP 23 H 0.19 0.33 0.11 -0.55 7.97 8.06 1p68A4 TRP 23 HA 0.03 0.04 0.51 -0.75 4.62 4.44 1p68A4 TRP 23 HB2 0.00 -0.11 0.00 -0.04 3.23 3.09 1p68A4 TRP 23 HB3 -0.03 0.19 0.04 -0.04 3.23 3.39 1p68A4 TRP 23 HD1 -0.06 -0.03 -0.03 -0.04 7.22 7.06 1p68A4 TRP 23 HE1 -0.04 -0.03 -0.12 -0.04 10.20 9.97 1p68A4 TRP 23 HE3 0.12 0.07 -0.25 -0.04 7.59 7.49 1p68A4 TRP 23 HZ2 -0.14 -0.06 -0.07 -0.04 7.44 7.14 1p68A4 TRP 23 HZ3 -0.05 0.11 -0.03 -0.04 7.13 7.11 1p68A4 TRP 23 HH2 -0.24 -0.04 -0.04 -0.04 7.19 6.83 1p68A4 HIS 24 H -1.18 -0.00 -0.05 -0.55 8.41 6.64 1p68A4 HIS 24 HA -0.64 0.10 0.31 -0.75 4.63 3.64 1p68A4 HIS 24 HB2 -1.30 0.33 0.05 -0.04 3.26 2.30 1p68A4 HIS 24 HB3 -3.96 -0.06 0.02 -0.04 3.20 -0.83 1p68A4 HIS 24 HD2 -0.42 -0.05 -0.15 -0.04 6.97 6.30 1p68A4 HIS 24 HE1 -0.16 -0.03 0.03 -0.04 7.75 7.55 1p68A4 GLY 25 H -0.39 0.03 -0.02 -0.55 8.43 7.50 1p68A4 GLY 25 HA2 -0.13 0.03 0.37 -0.51 4.01 3.77 1p68A4 GLY 25 HA3 -0.16 0.08 0.34 -0.51 4.01 3.76 1p68A4 GLY 26 H -0.04 0.11 0.17 -0.55 8.43 8.13 1p68A4 GLY 26 HA2 0.03 0.00 0.46 -0.51 4.01 3.99 1p68A4 GLY 26 HA3 0.02 0.17 0.48 -0.51 4.01 4.18 1p68A4 LYS 27 H 0.10 0.19 0.12 -0.55 8.42 8.26 1p68A4 LYS 27 HA 0.35 0.11 0.35 -0.75 4.32 4.38 1p68A4 LYS 27 HB2 0.14 0.09 0.09 -0.04 1.87 2.15 1p68A4 LYS 27 HB3 0.07 0.00 0.11 -0.04 1.79 1.94 1p68A4 LYS 27 HG2 0.18 -0.11 0.01 -0.04 1.46 1.50 1p68A4 LYS 27 HG3 -0.16 0.06 0.00 -0.04 1.46 1.32 1p68A4 LYS 27 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 1p68A4 LYS 27 HD3 -0.11 -0.01 -0.21 -0.04 1.68 1.30 1p68A4 LYS 27 HE2 -0.22 0.02 -0.02 -0.04 2.99 2.73 1p68A4 LYS 27 HE3 -0.10 0.03 -0.03 -0.04 2.99 2.84 1p68A4 ASP 28 H 0.12 0.03 -0.51 -0.55 8.40 7.49 1p68A4 ASP 28 HA 0.19 0.06 0.36 -0.75 4.63 4.49 1p68A4 ASP 28 HB2 0.08 -0.06 0.05 -0.04 2.71 2.75 1p68A4 ASP 28 HB3 0.08 0.09 -0.06 -0.04 2.70 2.77 1p68A4 ASN 29 H 0.21 0.72 -0.21 -0.55 8.53 8.71 1p68A4 ASN 29 HA 0.09 0.08 0.57 -0.75 4.76 4.75 1p68A4 ASN 29 HB2 0.64 0.26 0.17 -0.04 2.88 3.91 1p68A4 ASN 29 HB3 0.40 -0.02 0.04 -0.04 2.79 3.16 1p68A4 ASN 29 HD21 0.14 0.22 0.29 -0.04 7.03 7.64 1p68A4 ASN 29 HD22 0.03 -0.06 0.05 -0.04 7.74 7.72 1p68A4 LEU 30 H 0.34 0.29 -0.07 -0.55 8.37 8.39 1p68A4 LEU 30 HA -0.59 0.07 0.42 -0.75 4.35 3.49 1p68A4 LEU 30 HB2 0.33 0.09 0.07 -0.04 1.64 2.09 1p68A4 LEU 30 HB3 -0.02 0.08 0.11 -0.04 1.64 1.76 1p68A4 LEU 30 HG -0.80 -0.02 -0.10 -0.04 1.64 0.68 1p68A4 LEU 30 HD13 -0.72 -0.00 -0.17 -0.04 0.93 -0.00 1p68A4 LEU 30 HD23 -0.57 0.02 -0.11 -0.04 0.89 0.20 1p68A4 HIS 31 H 0.19 0.79 -0.16 -0.55 8.41 8.69 1p68A4 HIS 31 HA 0.14 -0.04 0.34 -0.75 4.63 4.32 1p68A4 HIS 31 HB2 0.09 0.10 0.14 -0.04 3.26 3.54 1p68A4 HIS 31 HB3 0.03 0.09 -0.02 -0.04 3.20 3.26 1p68A4 HIS 31 HD2 0.04 -0.01 -0.03 -0.04 6.97 6.92 1p68A4 HIS 31 HE1 0.03 0.00 -0.01 -0.04 7.75 7.72 1p68A4 ASP 32 H 0.03 0.35 -0.45 -0.55 8.40 7.79 1p68A4 ASP 32 HA -0.06 0.06 0.50 -0.75 4.63 4.37 1p68A4 ASP 32 HB2 -0.05 0.09 0.13 -0.04 2.71 2.84 1p68A4 ASP 32 HB3 -0.13 0.04 -0.03 -0.04 2.70 2.54 1p68A4 VAL 33 H -0.17 0.30 -0.31 -0.55 8.24 7.50 1p68A4 VAL 33 HA -0.26 0.14 0.73 -0.75 4.13 3.98 1p68A4 VAL 33 HB -0.50 0.10 0.12 -0.04 2.12 1.81 1p68A4 VAL 33 HG13 -0.47 -0.00 0.03 -0.04 0.97 0.49 1p68A4 VAL 33 HG23 -0.33 0.00 0.08 -0.04 0.95 0.66 1p68A4 ASP 34 H -0.13 1.01 0.20 -0.55 8.40 8.93 1p68A4 ASP 34 HA -0.02 0.05 0.56 -0.75 4.63 4.47 1p68A4 ASP 34 HB2 -0.11 -0.02 0.03 -0.04 2.71 2.58 1p68A4 ASP 34 HB3 0.01 0.10 0.02 -0.04 2.70 2.78 1p68A4 ASN 35 H 0.07 0.49 -0.17 -0.55 8.53 8.36 1p68A4 ASN 35 HA 0.09 -0.04 0.35 -0.75 4.76 4.41 1p68A4 ASN 35 HB2 0.09 0.10 0.18 -0.04 2.88 3.20 1p68A4 ASN 35 HB3 0.02 0.06 0.10 -0.04 2.79 2.93 1p68A4 ASN 35 HD21 0.08 0.07 -0.40 -0.04 7.03 6.74 1p68A4 ASN 35 HD22 0.03 -0.02 -0.10 -0.04 7.74 7.61 1p68A4 HIS 36 H 0.09 0.23 -0.87 -0.55 8.41 7.31 1p68A4 HIS 36 HA -0.02 0.05 0.35 -0.75 4.63 4.26 1p68A4 HIS 36 HB2 -0.05 0.29 0.16 -0.04 3.26 3.62 1p68A4 HIS 36 HB3 -0.03 0.09 0.06 -0.04 3.20 3.29 1p68A4 HIS 36 HD2 -0.05 -0.01 0.06 -0.04 6.97 6.92 1p68A4 HIS 36 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 1p68A4 LEU 37 H 0.11 0.32 -0.06 -0.55 8.37 8.19 1p68A4 LEU 37 HA 0.06 0.04 0.48 -0.75 4.35 4.17 1p68A4 LEU 37 HB2 0.19 -0.11 0.14 -0.04 1.64 1.82 1p68A4 LEU 37 HB3 0.11 0.11 0.23 -0.04 1.64 2.05 1p68A4 LEU 37 HG 0.06 0.12 -0.15 -0.04 1.64 1.63 1p68A4 LEU 37 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 1p68A4 LEU 37 HD23 0.09 0.01 0.05 -0.04 0.89 1.00 1p68A4 GLN 38 H 0.06 0.83 -0.06 -0.55 8.47 8.75 1p68A4 GLN 38 HA 0.02 -0.02 0.37 -0.75 4.36 3.97 1p68A4 GLN 38 HB2 0.07 0.06 -0.07 -0.04 2.15 2.17 1p68A4 GLN 38 HB3 0.05 0.11 0.05 -0.04 2.02 2.20 1p68A4 GLN 38 HG2 0.03 -0.05 0.05 -0.04 2.40 2.39 1p68A4 GLN 38 HG3 0.07 -0.01 -0.04 -0.04 2.39 2.37 1p68A4 GLN 38 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.92 1p68A4 GLN 38 HE22 0.02 0.01 -0.04 -0.04 7.69 7.65 1p68A4 ASN 39 H 0.03 0.58 -0.43 -0.55 8.53 8.16 1p68A4 ASN 39 HA -0.01 0.06 0.57 -0.75 4.76 4.63 1p68A4 ASN 39 HB2 0.02 0.20 0.12 -0.04 2.88 3.18 1p68A4 ASN 39 HB3 -0.02 0.04 -0.01 -0.04 2.79 2.76 1p68A4 ASN 39 HD21 0.02 0.04 -0.01 -0.04 7.03 7.03 1p68A4 ASN 39 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 1p68A4 VAL 40 H -0.01 0.19 -0.50 -0.55 8.24 7.37 1p68A4 VAL 40 HA -0.07 0.08 0.56 -0.75 4.13 3.94 1p68A4 VAL 40 HB 0.02 0.08 0.24 -0.04 2.12 2.42 1p68A4 VAL 40 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.81 1p68A4 VAL 40 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.83 1p68A4 ILE 41 H -0.03 0.79 -0.02 -0.55 8.25 8.45 1p68A4 ILE 41 HA -0.05 -0.04 0.34 -0.75 4.18 3.67 1p68A4 ILE 41 HB -0.05 0.08 0.11 -0.04 1.89 2.00 1p68A4 ILE 41 HG12 -0.10 0.04 -0.04 -0.04 1.49 1.35 1p68A4 ILE 41 HG13 -0.09 -0.12 0.05 -0.04 1.21 1.02 1p68A4 ILE 41 HG23 -0.12 0.00 -0.06 -0.04 0.93 0.71 1p68A4 ILE 41 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.68 1p68A4 GLU 42 H -0.06 0.28 -0.68 -0.55 8.60 7.59 1p68A4 GLU 42 HA -0.12 0.05 0.49 -0.75 4.29 3.95 1p68A4 GLU 42 HB2 0.06 -0.01 0.05 -0.04 2.09 2.15 1p68A4 GLU 42 HB3 -0.06 0.03 0.05 -0.04 1.99 1.97 1p68A4 GLU 42 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 1p68A4 GLU 42 HG3 -0.01 0.10 -0.00 -0.04 2.34 2.38 1p68A4 ASP 43 H -0.04 0.39 -0.21 -0.55 8.40 7.99 1p68A4 ASP 43 HA -0.09 0.13 0.55 -0.75 4.63 4.47 1p68A4 ASP 43 HB2 -0.17 0.08 0.24 -0.04 2.71 2.82 1p68A4 ASP 43 HB3 -0.52 -0.08 0.01 -0.04 2.70 2.06 1p68A4 ILE 44 H -0.02 0.48 -0.23 -0.55 8.25 7.94 1p68A4 ILE 44 HA 0.01 0.07 0.64 -0.75 4.18 4.15 1p68A4 ILE 44 HB 0.02 0.04 0.07 -0.04 1.89 1.97 1p68A4 ILE 44 HG12 -0.05 -0.04 -0.17 -0.04 1.49 1.19 1p68A4 ILE 44 HG13 -0.05 0.34 -0.24 -0.04 1.21 1.22 1p68A4 ILE 44 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 1p68A4 ILE 44 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 1p68A4 HIS 45 H 0.18 0.73 0.14 -0.55 8.41 8.92 1p68A4 HIS 45 HA 0.04 -0.03 0.38 -0.75 4.63 4.27 1p68A4 HIS 45 HB2 0.02 -0.05 0.13 -0.04 3.26 3.33 1p68A4 HIS 45 HB3 0.01 0.13 0.19 -0.04 3.20 3.49 1p68A4 HIS 45 HD2 0.02 -0.04 -0.04 -0.04 6.97 6.87 1p68A4 HIS 45 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 1p68A4 ASP 46 H 0.30 0.18 -0.69 -0.55 8.40 7.64 1p68A4 ASP 46 HA -0.20 0.13 0.58 -0.75 4.63 4.39 1p68A4 ASP 46 HB2 0.16 0.02 0.11 -0.04 2.71 2.96 1p68A4 ASP 46 HB3 0.28 0.07 0.06 -0.04 2.70 3.06 1p68A4 PHE 47 H 0.30 0.11 -0.58 -0.55 8.34 7.63 1p68A4 PHE 47 HA -0.02 -0.00 0.57 -0.75 4.62 4.41 1p68A4 PHE 47 HB2 0.02 0.23 0.34 -0.04 3.15 3.69 1p68A4 PHE 47 HB3 -0.01 -0.25 -0.17 -0.04 3.06 2.59 1p68A4 PHE 47 HD2 0.01 -0.16 -0.45 -0.04 7.28 6.64 1p68A4 PHE 47 HE2 0.00 -0.06 -0.00 -0.04 7.38 7.28 1p68A4 PHE 47 HZ 0.00 -0.07 0.03 -0.04 7.32 7.24 1p68A4 MET 48 H 0.16 0.93 0.16 -0.55 8.47 9.17 1p68A4 MET 48 HA 0.03 -0.00 0.38 -0.75 4.52 4.17 1p68A4 MET 48 HB2 0.11 -0.08 0.06 -0.04 2.15 2.20 1p68A4 MET 48 HB3 0.08 -0.01 0.12 -0.04 2.03 2.18 1p68A4 MET 48 HG2 0.09 0.16 0.08 -0.04 2.63 2.91 1p68A4 MET 48 HG3 0.08 -0.11 -0.05 -0.04 2.56 2.45 1p68A4 MET 48 HE3 0.08 -0.04 -0.12 -0.04 2.10 1.99 1p68A4 GLN 49 H 0.03 0.13 -1.06 -0.55 8.47 7.02 1p68A4 GLN 49 HA 0.06 0.16 0.51 -0.75 4.36 4.34 1p68A4 GLN 49 HB2 -0.04 0.15 0.00 -0.04 2.15 2.22 1p68A4 GLN 49 HB3 -0.03 0.04 0.06 -0.04 2.02 2.04 1p68A4 GLN 49 HG2 0.04 0.18 0.06 -0.04 2.40 2.64 1p68A4 GLN 49 HG3 -0.01 -0.08 0.07 -0.04 2.39 2.34 1p68A4 GLN 49 HE21 0.00 0.04 0.18 -0.04 6.97 7.14 1p68A4 GLN 49 HE22 -0.01 -0.03 0.07 -0.04 7.69 7.68 1p68A4 GLY 50 H -0.06 0.39 -0.40 -0.55 8.43 7.82 1p68A4 GLY 50 HA2 -0.12 -0.08 0.33 -0.51 4.01 3.62 1p68A4 GLY 50 HA3 -0.07 0.22 0.87 -0.51 4.01 4.51 1p68A4 GLY 51 H -0.14 0.55 0.35 -0.55 8.43 8.64 1p68A4 GLY 51 HA2 -0.29 0.24 0.89 -0.51 4.01 4.33 1p68A4 GLY 51 HA3 -0.32 0.18 0.34 -0.51 4.01 3.71 1p68A4 GLY 52 H -0.32 0.10 -0.16 -0.55 8.43 7.50 1p68A4 GLY 52 HA2 -0.24 0.07 0.25 -0.51 4.01 3.58 1p68A4 GLY 52 HA3 -0.64 0.26 0.76 -0.51 4.01 3.88 1p68A4 SER 53 H -0.12 0.17 0.01 -0.55 8.46 7.98 1p68A4 SER 53 HA 0.34 0.03 0.32 -0.75 4.49 4.42 1p68A4 SER 53 HB2 0.03 0.21 -0.48 -0.04 3.95 3.67 1p68A4 SER 53 HB3 -0.01 0.11 -0.10 -0.04 3.93 3.89 1p68A4 GLY 54 H -0.03 0.05 -0.55 -0.55 8.43 7.35 1p68A4 GLY 54 HA2 0.02 0.11 0.46 -0.51 4.01 4.08 1p68A4 GLY 54 HA3 -0.02 0.10 0.30 -0.51 4.01 3.89 1p68A4 GLY 55 H 0.07 0.36 0.18 -0.55 8.43 8.50 1p68A4 GLY 55 HA2 0.04 0.01 0.31 -0.51 4.01 3.87 1p68A4 GLY 55 HA3 0.05 0.29 0.83 -0.51 4.01 4.67 1p68A4 LYS 56 H 0.14 0.24 -0.03 -0.55 8.42 8.21 1p68A4 LYS 56 HA 0.06 0.17 0.74 -0.75 4.32 4.54 1p68A4 LYS 56 HB2 0.43 0.26 0.01 -0.04 1.87 2.53 1p68A4 LYS 56 HB3 0.21 -0.06 0.06 -0.04 1.79 1.95 1p68A4 LYS 56 HG2 -0.18 -0.07 0.06 -0.04 1.46 1.24 1p68A4 LYS 56 HG3 -1.04 0.14 -0.05 -0.04 1.46 0.46 1p68A4 LYS 56 HD2 -0.10 -0.15 -0.56 -0.04 1.69 0.85 1p68A4 LYS 56 HD3 -0.33 0.00 -0.19 -0.04 1.68 1.12 1p68A4 LYS 56 HE2 -0.31 0.03 -0.69 -0.04 2.99 1.98 1p68A4 LYS 56 HE3 -0.26 0.07 -0.11 -0.04 2.99 2.64 1p68A4 LEU 57 H 0.08 0.25 0.14 -0.55 8.37 8.30 1p68A4 LEU 57 HA 0.07 0.05 0.36 -0.75 4.35 4.08 1p68A4 LEU 57 HB2 0.06 0.08 0.17 -0.04 1.64 1.91 1p68A4 LEU 57 HB3 0.05 0.07 -0.02 -0.04 1.64 1.70 1p68A4 LEU 57 HG 0.05 -0.01 -0.28 -0.04 1.64 1.35 1p68A4 LEU 57 HD13 0.13 -0.00 0.05 -0.04 0.93 1.06 1p68A4 LEU 57 HD23 0.05 0.02 0.00 -0.04 0.89 0.92 1p68A4 GLN 58 H 0.04 0.05 -0.82 -0.55 8.47 7.20 1p68A4 GLN 58 HA 0.05 0.19 0.67 -0.75 4.36 4.52 1p68A4 GLN 58 HB2 0.02 0.06 -0.01 -0.04 2.15 2.18 1p68A4 GLN 58 HB3 0.02 0.01 -0.00 -0.04 2.02 2.01 1p68A4 GLN 58 HG2 0.03 0.01 0.04 -0.04 2.40 2.43 1p68A4 GLN 58 HG3 0.03 -0.06 -0.02 -0.04 2.39 2.30 1p68A4 GLN 58 HE21 0.02 0.22 0.14 -0.04 6.97 7.32 1p68A4 GLN 58 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1p68A4 GLU 59 H 0.02 0.21 0.02 -0.55 8.60 8.30 1p68A4 GLU 59 HA -0.01 0.17 0.67 -0.75 4.29 4.37 1p68A4 GLU 59 HB2 0.00 0.07 0.19 -0.04 2.09 2.32 1p68A4 GLU 59 HB3 -0.01 0.02 0.01 -0.04 1.99 1.96 1p68A4 GLU 59 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1p68A4 GLU 59 HG3 0.00 -0.00 0.00 -0.04 2.34 2.30 1p68A4 MET 60 H 0.00 0.59 0.09 -0.55 8.47 8.60 1p68A4 MET 60 HA -0.04 0.12 0.55 -0.75 4.52 4.39 1p68A4 MET 60 HB2 -0.08 0.07 0.13 -0.04 2.15 2.22 1p68A4 MET 60 HB3 -0.01 -0.05 -0.10 -0.04 2.03 1.82 1p68A4 MET 60 HG2 -0.11 -0.03 -0.10 -0.04 2.63 2.36 1p68A4 MET 60 HG3 -0.05 -0.08 0.08 -0.04 2.56 2.46 1p68A4 MET 60 HE3 -0.11 0.00 0.00 -0.04 2.10 1.95 1p68A4 MET 61 H 0.07 0.19 -0.52 -0.55 8.47 7.66 1p68A4 MET 61 HA 0.44 -0.02 0.35 -0.75 4.52 4.54 1p68A4 MET 61 HB2 0.28 0.06 0.23 -0.04 2.15 2.68 1p68A4 MET 61 HB3 0.10 0.16 0.11 -0.04 2.03 2.35 1p68A4 MET 61 HG2 -0.09 -0.13 0.03 -0.04 2.63 2.40 1p68A4 MET 61 HG3 0.37 0.00 0.05 -0.04 2.56 2.95 1p68A4 MET 61 HE3 -0.37 -0.01 -0.06 -0.04 2.10 1.62 1p68A4 LYS 62 H -0.04 0.26 -0.65 -0.55 8.42 7.44 1p68A4 LYS 62 HA -0.19 0.04 0.39 -0.75 4.32 3.81 1p68A4 LYS 62 HB2 -0.07 0.07 0.07 -0.04 1.87 1.91 1p68A4 LYS 62 HB3 -0.06 0.18 0.01 -0.04 1.79 1.88 1p68A4 LYS 62 HG2 -0.08 -0.08 0.03 -0.04 1.46 1.28 1p68A4 LYS 62 HG3 -0.08 0.00 0.03 -0.04 1.46 1.37 1p68A4 LYS 62 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1p68A4 LYS 62 HD3 -0.04 0.05 -0.02 -0.04 1.68 1.64 1p68A4 LYS 62 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1p68A4 LYS 62 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1p68A4 GLU 63 H -0.05 0.40 -0.42 -0.55 8.60 7.98 1p68A4 GLU 63 HA -0.07 0.08 0.46 -0.75 4.29 4.01 1p68A4 GLU 63 HB2 -0.11 0.03 0.15 -0.04 2.09 2.12 1p68A4 GLU 63 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 1p68A4 GLU 63 HG2 -0.29 0.08 -0.05 -0.04 2.34 2.05 1p68A4 GLU 63 HG3 -0.32 -0.10 -0.07 -0.04 2.34 1.80 1p68A4 PHE 64 H 0.05 0.36 -0.16 -0.55 8.34 8.05 1p68A4 PHE 64 HA -0.01 0.07 0.67 -0.75 4.62 4.60 1p68A4 PHE 64 HB2 0.00 -0.04 0.09 -0.04 3.15 3.16 1p68A4 PHE 64 HB3 -0.01 0.02 0.07 -0.04 3.06 3.10 1p68A4 PHE 64 HD2 0.01 -0.06 -0.08 -0.04 7.28 7.12 1p68A4 PHE 64 HE2 0.08 -0.03 -0.00 -0.04 7.38 7.39 1p68A4 PHE 64 HZ 0.17 -0.09 0.07 -0.04 7.32 7.43 1p68A4 GLN 65 H -0.63 0.40 -0.16 -0.55 8.47 7.54 1p68A4 GLN 65 HA -0.41 0.06 0.55 -0.75 4.36 3.81 1p68A4 GLN 65 HB2 -0.93 0.13 0.09 -0.04 2.15 1.39 1p68A4 GLN 65 HB3 -0.37 0.04 0.02 -0.04 2.02 1.66 1p68A4 GLN 65 HG2 -0.32 -0.06 0.02 -0.04 2.40 2.01 1p68A4 GLN 65 HG3 -0.38 0.03 -0.02 -0.04 2.39 1.98 1p68A4 GLN 65 HE21 -0.14 -0.06 0.02 -0.04 6.97 6.75 1p68A4 GLN 65 HE22 -0.12 0.02 -0.08 -0.04 7.69 7.47 1p68A4 GLN 66 H -0.17 0.42 -0.27 -0.55 8.47 7.90 1p68A4 GLN 66 HA -0.09 0.03 0.41 -0.75 4.36 3.96 1p68A4 GLN 66 HB2 -0.05 0.12 0.17 -0.04 2.15 2.35 1p68A4 GLN 66 HB3 0.00 0.06 0.17 -0.04 2.02 2.21 1p68A4 GLN 66 HG2 -0.04 -0.13 0.05 -0.04 2.40 2.23 1p68A4 GLN 66 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1p68A4 GLN 66 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1p68A4 GLN 66 HE22 -0.09 0.03 -0.00 -0.04 7.69 7.58 1p68A4 VAL 67 H -0.04 0.26 -0.47 -0.55 8.24 7.44 1p68A4 VAL 67 HA -0.11 0.06 0.34 -0.75 4.13 3.67 1p68A4 VAL 67 HB 0.01 0.12 0.02 -0.04 2.12 2.23 1p68A4 VAL 67 HG13 -0.09 -0.04 -0.36 -0.04 0.97 0.43 1p68A4 VAL 67 HG23 0.05 -0.01 0.23 -0.04 0.95 1.18 1p68A4 LEU 68 H -0.06 0.32 -0.50 -0.55 8.37 7.58 1p68A4 LEU 68 HA -0.02 0.00 0.42 -0.75 4.35 4.00 1p68A4 LEU 68 HB2 -0.05 0.22 0.10 -0.04 1.64 1.87 1p68A4 LEU 68 HB3 -0.03 -0.02 0.07 -0.04 1.64 1.62 1p68A4 LEU 68 HG 0.02 -0.06 -0.01 -0.04 1.64 1.55 1p68A4 LEU 68 HD13 0.06 0.03 -0.02 -0.04 0.93 0.96 1p68A4 LEU 68 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 1p68A4 ASP 69 H -0.07 0.60 -0.68 -0.55 8.40 7.70 1p68A4 ASP 69 HA -0.02 0.06 0.55 -0.75 4.63 4.47 1p68A4 ASP 69 HB2 -0.06 0.14 0.23 -0.04 2.71 2.98 1p68A4 ASP 69 HB3 -0.03 -0.03 0.03 -0.04 2.70 2.63 1p68A4 GLU 70 H -0.10 0.33 0.04 -0.55 8.60 8.32 1p68A4 GLU 70 HA 0.06 0.07 0.30 -0.75 4.29 3.97 1p68A4 GLU 70 HB2 -0.29 0.01 0.12 -0.04 2.09 1.88 1p68A4 GLU 70 HB3 -0.65 0.01 -0.05 -0.04 1.99 1.26 1p68A4 GLU 70 HG2 -0.61 -0.01 -0.03 -0.04 2.34 1.65 1p68A4 GLU 70 HG3 -1.05 0.03 -0.07 -0.04 2.34 1.20 1p68A4 LEU 71 H -0.03 0.12 -0.72 -0.55 8.37 7.20 1p68A4 LEU 71 HA 0.67 0.11 0.47 -0.75 4.35 4.84 1p68A4 LEU 71 HB2 0.10 -0.02 0.01 -0.04 1.64 1.69 1p68A4 LEU 71 HB3 0.04 -0.03 0.10 -0.04 1.64 1.71 1p68A4 LEU 71 HG 0.15 0.06 -0.36 -0.04 1.64 1.45 1p68A4 LEU 71 HD13 0.20 -0.02 -0.11 -0.04 0.93 0.96 1p68A4 LEU 71 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 1p68A4 ASN 72 H 0.06 0.76 0.07 -0.55 8.53 8.87 1p68A4 ASN 72 HA 0.05 -0.09 0.42 -0.75 4.76 4.38 1p68A4 ASN 72 HB2 0.00 0.03 0.24 -0.04 2.88 3.11 1p68A4 ASN 72 HB3 -0.00 0.04 0.16 -0.04 2.79 2.94 1p68A4 ASN 72 HD21 -0.03 0.03 -0.02 -0.04 7.03 6.96 1p68A4 ASN 72 HD22 -0.03 -0.04 -0.00 -0.04 7.74 7.63 1p68A4 ASN 73 H 0.11 0.44 -0.74 -0.55 8.53 7.80 1p68A4 ASN 73 HA -0.07 0.05 0.64 -0.75 4.76 4.63 1p68A4 ASN 73 HB2 0.08 0.21 0.00 -0.04 2.88 3.14 1p68A4 ASN 73 HB3 -0.15 -0.05 0.10 -0.04 2.79 2.64 1p68A4 ASN 73 HD21 -0.00 -0.00 -0.12 -0.04 7.03 6.86 1p68A4 ASN 73 HD22 -0.02 -0.07 -0.05 -0.04 7.74 7.55 1p68A4 HIS 74 H 0.17 0.70 -0.25 -0.55 8.41 8.49 1p68A4 HIS 74 HA -0.09 0.03 0.64 -0.75 4.63 4.46 1p68A4 HIS 74 HB2 0.35 0.20 0.19 -0.04 3.26 3.96 1p68A4 HIS 74 HB3 -0.42 -0.17 0.37 -0.04 3.20 2.93 1p68A4 HIS 74 HD2 0.45 0.18 -0.09 -0.04 6.97 7.48 1p68A4 HIS 74 HE1 0.15 -0.09 0.03 -0.04 7.75 7.80 1p68A4 LEU 75 H 0.03 0.13 -0.02 -0.55 8.37 7.96 1p68A4 LEU 75 HA 0.02 0.34 0.46 -0.75 4.35 4.41 1p68A4 LEU 75 HB2 0.01 0.13 0.20 -0.04 1.64 1.94 1p68A4 LEU 75 HB3 -0.01 -0.21 0.14 -0.04 1.64 1.52 1p68A4 LEU 75 HG 0.03 -0.14 0.03 -0.04 1.64 1.52 1p68A4 LEU 75 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.61 1p68A4 LEU 75 HD23 0.05 0.05 -0.01 -0.04 0.89 0.94 1p68A4 GLN 76 H -0.08 0.46 0.25 -0.55 8.47 8.55 1p68A4 GLN 76 HA -0.12 0.08 0.38 -0.75 4.36 3.94 1p68A4 GLN 76 HB2 -0.19 0.11 0.06 -0.04 2.15 2.09 1p68A4 GLN 76 HB3 -0.09 -0.06 0.16 -0.04 2.02 1.99 1p68A4 GLN 76 HG2 -0.07 -0.03 0.02 -0.04 2.40 2.29 1p68A4 GLN 76 HG3 -0.11 0.03 0.01 -0.04 2.39 2.27 1p68A4 GLN 76 HE21 -0.05 0.00 -0.01 -0.04 6.97 6.87 1p68A4 GLN 76 HE22 -0.04 -0.03 -0.04 -0.04 7.69 7.55 1p68A4 GLY 77 H -0.05 0.80 0.40 -0.55 8.43 9.03 1p68A4 GLY 77 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.83 1p68A4 GLY 77 HA3 -0.01 0.07 0.40 -0.51 4.01 3.96 1p68A4 GLY 78 H -0.05 0.12 -0.71 -0.55 8.43 7.24 1p68A4 GLY 78 HA2 -0.09 0.19 0.77 -0.51 4.01 4.37 1p68A4 GLY 78 HA3 -0.19 0.13 0.26 -0.51 4.01 3.70 1p68A4 LYS 79 H -0.04 0.25 -0.09 -0.55 8.42 7.99 1p68A4 LYS 79 HA 0.01 0.08 0.39 -0.75 4.32 4.05 1p68A4 LYS 79 HB2 0.19 0.02 -0.00 -0.04 1.87 2.05 1p68A4 LYS 79 HB3 0.06 0.10 0.11 -0.04 1.79 2.01 1p68A4 LYS 79 HG2 0.01 0.08 0.02 -0.04 1.46 1.53 1p68A4 LYS 79 HG3 0.02 -0.20 0.04 -0.04 1.46 1.28 1p68A4 LYS 79 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.66 1p68A4 LYS 79 HD3 -0.05 0.05 -0.03 -0.04 1.68 1.61 1p68A4 LYS 79 HE2 -0.16 -0.06 -0.42 -0.04 2.99 2.31 1p68A4 LYS 79 HE3 -0.82 0.04 -0.09 -0.04 2.99 2.08 1p68A4 HIS 80 H -0.03 0.13 -0.30 -0.55 8.41 7.67 1p68A4 HIS 80 HA 0.01 0.06 0.27 -0.75 4.63 4.22 1p68A4 HIS 80 HB2 0.01 0.05 0.01 -0.04 3.26 3.29 1p68A4 HIS 80 HB3 -0.02 0.02 0.06 -0.04 3.20 3.21 1p68A4 HIS 80 HD2 -0.00 0.01 0.00 -0.04 6.97 6.93 1p68A4 HIS 80 HE1 0.01 0.04 -0.03 -0.04 7.75 7.73 1p68A4 THR 81 H -0.55 0.36 -0.61 -0.55 8.28 6.94 1p68A4 THR 81 HA 0.10 0.10 0.44 -0.75 4.39 4.27 1p68A4 THR 81 HB -0.18 0.26 0.14 -0.04 4.32 4.50 1p68A4 THR 81 HG23 0.05 0.04 -0.40 -0.04 1.22 0.87 1p68A4 VAL 82 H -0.00 0.27 0.04 -0.55 8.24 8.00 1p68A4 VAL 82 HA 0.07 -0.00 0.36 -0.75 4.13 3.80 1p68A4 VAL 82 HB 0.05 0.07 0.09 -0.04 2.12 2.30 1p68A4 VAL 82 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.94 1p68A4 VAL 82 HG23 0.06 0.03 -0.05 -0.04 0.95 0.95 1p68A4 HIS 83 H 0.17 0.93 -0.28 -0.55 8.41 8.69 1p68A4 HIS 83 HA 0.03 -0.02 0.35 -0.75 4.63 4.23 1p68A4 HIS 83 HB2 0.06 0.18 -0.10 -0.04 3.26 3.36 1p68A4 HIS 83 HB3 0.08 0.05 -0.09 -0.04 3.20 3.19 1p68A4 HIS 83 HD2 0.04 0.01 -0.04 -0.04 6.97 6.94 1p68A4 HIS 83 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1p68A4 HIS 84 H 0.24 0.56 -0.31 -0.55 8.41 8.35 1p68A4 HIS 84 HA 0.08 0.04 0.54 -0.75 4.63 4.54 1p68A4 HIS 84 HB2 0.10 0.11 0.19 -0.04 3.26 3.62 1p68A4 HIS 84 HB3 0.07 0.05 0.11 -0.04 3.20 3.39 1p68A4 HIS 84 HD2 0.06 -0.00 0.03 -0.04 6.97 7.00 1p68A4 HIS 84 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1p68A4 ILE 85 H 0.13 0.32 -0.18 -0.55 8.25 7.97 1p68A4 ILE 85 HA 0.08 0.11 0.70 -0.75 4.18 4.31 1p68A4 ILE 85 HB 0.09 -0.02 -0.04 -0.04 1.89 1.88 1p68A4 ILE 85 HG12 0.06 -0.05 0.10 -0.04 1.49 1.55 1p68A4 ILE 85 HG13 0.05 -0.02 -0.47 -0.04 1.21 0.72 1p68A4 ILE 85 HG23 0.11 0.04 -0.12 -0.04 0.93 0.93 1p68A4 ILE 85 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 1p68A4 GLU 86 H 0.02 1.37 0.20 -0.55 8.60 9.64 1p68A4 GLU 86 HA 0.00 -0.02 0.54 -0.75 4.29 4.06 1p68A4 GLU 86 HB2 -0.08 -0.00 -0.00 -0.04 2.09 1.96 1p68A4 GLU 86 HB3 -0.05 -0.02 0.07 -0.04 1.99 1.95 1p68A4 GLU 86 HG2 -0.09 -0.09 -0.40 -0.04 2.34 1.71 1p68A4 GLU 86 HG3 -0.09 0.07 0.25 -0.04 2.34 2.54 1p68A4 GLN 87 H -0.04 0.52 -0.10 -0.55 8.47 8.30 1p68A4 GLN 87 HA -0.03 0.03 0.35 -0.75 4.36 3.96 1p68A4 GLN 87 HB2 -0.07 0.11 0.12 -0.04 2.15 2.27 1p68A4 GLN 87 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 1p68A4 GLN 87 HG2 -0.04 0.24 0.15 -0.04 2.40 2.71 1p68A4 GLN 87 HG3 0.02 -0.04 0.03 -0.04 2.39 2.36 1p68A4 GLN 87 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1p68A4 GLN 87 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1p68A4 ASN 88 H -0.04 0.09 -0.84 -0.55 8.53 7.20 1p68A4 ASN 88 HA -0.03 0.12 0.53 -0.75 4.76 4.63 1p68A4 ASN 88 HB2 -0.02 0.14 0.25 -0.04 2.88 3.21 1p68A4 ASN 88 HB3 0.00 -0.07 -0.03 -0.04 2.79 2.65 1p68A4 ASN 88 HD21 -0.31 0.12 0.05 -0.04 7.03 6.85 1p68A4 ASN 88 HD22 -0.40 -0.08 0.00 -0.04 7.74 7.22 1p68A4 ILE 89 H 0.06 0.97 0.20 -0.55 8.25 8.94 1p68A4 ILE 89 HA 0.18 -0.03 0.43 -0.75 4.18 4.01 1p68A4 ILE 89 HB 0.12 0.31 0.22 -0.04 1.89 2.49 1p68A4 ILE 89 HG12 0.51 0.03 -0.02 -0.04 1.49 1.97 1p68A4 ILE 89 HG13 0.16 -0.09 0.08 -0.04 1.21 1.33 1p68A4 ILE 89 HG23 0.17 -0.02 -0.15 -0.04 0.93 0.88 1p68A4 ILE 89 HD13 0.12 0.02 -0.01 -0.04 0.88 0.97 1p68A4 LYS 90 H 0.06 0.58 -0.00 -0.55 8.42 8.51 1p68A4 LYS 90 HA -0.02 -0.01 0.42 -0.75 4.32 3.96 1p68A4 LYS 90 HB2 -0.01 0.15 0.03 -0.04 1.87 2.00 1p68A4 LYS 90 HB3 -0.10 -0.06 0.06 -0.04 1.79 1.64 1p68A4 LYS 90 HG2 -0.03 -0.11 0.18 -0.04 1.46 1.45 1p68A4 LYS 90 HG3 -0.07 -0.07 -0.02 -0.04 1.46 1.27 1p68A4 LYS 90 HD2 -0.18 -0.04 0.03 -0.04 1.69 1.46 1p68A4 LYS 90 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.53 1p68A4 LYS 90 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 1p68A4 LYS 90 HE3 -0.18 -0.01 0.01 -0.04 2.99 2.76 1p68A4 GLU 91 H 0.11 0.24 -0.85 -0.55 8.60 7.56 1p68A4 GLU 91 HA 0.32 0.04 0.66 -0.75 4.29 4.55 1p68A4 GLU 91 HB2 0.06 0.07 0.15 -0.04 2.09 2.33 1p68A4 GLU 91 HB3 0.05 0.13 0.23 -0.04 1.99 2.36 1p68A4 GLU 91 HG2 -0.00 -0.03 0.08 -0.04 2.34 2.35 1p68A4 GLU 91 HG3 0.08 -0.15 0.22 -0.04 2.34 2.45 1p68A4 ILE 92 H 0.26 0.39 -0.42 -0.55 8.25 7.92 1p68A4 ILE 92 HA 0.07 0.07 0.57 -0.75 4.18 4.14 1p68A4 ILE 92 HB 0.10 0.13 0.33 -0.04 1.89 2.40 1p68A4 ILE 92 HG12 -0.07 -0.13 0.01 -0.04 1.49 1.26 1p68A4 ILE 92 HG13 -0.07 -0.00 0.02 -0.04 1.21 1.12 1p68A4 ILE 92 HG23 -0.50 -0.04 -0.13 -0.04 0.93 0.22 1p68A4 ILE 92 HD13 0.00 -0.03 -0.26 -0.04 0.88 0.55 1p68A4 PHE 93 H 0.66 0.45 -0.05 -0.55 8.34 8.84 1p68A4 PHE 93 HA 0.19 -0.01 0.40 -0.75 4.62 4.45 1p68A4 PHE 93 HB2 0.27 -0.03 0.13 -0.04 3.15 3.48 1p68A4 PHE 93 HB3 0.42 0.10 0.14 -0.04 3.06 3.69 1p68A4 PHE 93 HD2 0.11 -0.06 0.00 -0.04 7.28 7.29 1p68A4 PHE 93 HE2 0.07 -0.00 -0.01 -0.04 7.38 7.41 1p68A4 PHE 93 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1p68A4 HIS 94 H 0.40 0.21 -0.74 -0.55 8.41 7.72 1p68A4 HIS 94 HA -0.77 0.07 0.38 -0.75 4.63 3.55 1p68A4 HIS 94 HB2 0.15 0.05 0.10 -0.04 3.26 3.52 1p68A4 HIS 94 HB3 0.11 0.08 0.14 -0.04 3.20 3.48 1p68A4 HIS 94 HD2 -0.07 -0.01 -0.25 -0.04 6.97 6.60 1p68A4 HIS 94 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 1p68A4 HIS 95 H 0.30 0.38 -0.02 -0.55 8.41 8.52 1p68A4 HIS 95 HA 0.06 0.07 0.33 -0.75 4.63 4.33 1p68A4 HIS 95 HB2 0.03 0.11 0.14 -0.04 3.26 3.51 1p68A4 HIS 95 HB3 0.02 -0.05 0.05 -0.04 3.20 3.18 1p68A4 HIS 95 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 1p68A4 HIS 95 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 1p68A4 LEU 96 H 0.02 0.12 -1.21 -0.55 8.37 6.75 1p68A4 LEU 96 HA 0.04 0.07 0.71 -0.75 4.35 4.42 1p68A4 LEU 96 HB2 0.05 0.02 0.24 -0.04 1.64 1.91 1p68A4 LEU 96 HB3 0.04 -0.09 0.03 -0.04 1.64 1.58 1p68A4 LEU 96 HG -0.01 0.27 -0.08 -0.04 1.64 1.79 1p68A4 LEU 96 HD13 -0.22 -0.04 -0.19 -0.04 0.93 0.44 1p68A4 LEU 96 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 1p68A4 GLU 97 H -0.14 1.05 0.29 -0.55 8.60 9.25 1p68A4 GLU 97 HA -0.04 -0.07 0.49 -0.75 4.29 3.93 1p68A4 GLU 97 HB2 -0.39 0.24 0.19 -0.04 2.09 2.09 1p68A4 GLU 97 HB3 -0.22 -0.01 0.07 -0.04 1.99 1.79 1p68A4 GLU 97 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 1p68A4 GLU 97 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1p68A4 GLU 98 H -0.12 0.32 -0.61 -0.55 8.60 7.64 1p68A4 GLU 98 HA -0.06 0.09 0.60 -0.75 4.29 4.16 1p68A4 GLU 98 HB2 -0.21 0.00 0.01 -0.04 2.09 1.85 1p68A4 GLU 98 HB3 -0.09 -0.03 -0.04 -0.04 1.99 1.79 1p68A4 GLU 98 HG2 -0.04 -0.02 0.08 -0.04 2.34 2.33 1p68A4 GLU 98 HG3 -0.03 -0.04 -0.04 -0.04 2.34 2.19 1p68A4 LEU 99 H -0.00 0.31 -0.43 -0.55 8.37 7.70 1p68A4 LEU 99 HA 0.07 0.15 0.61 -0.75 4.35 4.42 1p68A4 LEU 99 HB2 0.07 0.15 0.21 -0.04 1.64 2.03 1p68A4 LEU 99 HB3 0.07 0.05 0.29 -0.04 1.64 2.01 1p68A4 LEU 99 HG 0.31 0.09 -0.19 -0.04 1.64 1.81 1p68A4 LEU 99 HD13 0.14 -0.02 0.13 -0.04 0.93 1.14 1p68A4 LEU 99 HD23 0.14 -0.07 0.09 -0.04 0.89 1.01 1p68A4 VAL 100 H 0.04 0.23 0.06 -0.55 8.24 8.02 1p68A4 VAL 100 HA -0.08 0.13 0.40 -0.75 4.13 3.83 1p68A4 VAL 100 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 1p68A4 VAL 100 HG13 -0.03 -0.05 -0.32 -0.04 0.97 0.54 1p68A4 VAL 100 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 1p68A4 HIS 101 H 0.10 0.15 -0.27 -0.55 8.41 7.85 1p68A4 HIS 101 HA -0.02 -0.00 0.33 -0.75 4.63 4.18 1p68A4 HIS 101 HB2 -0.05 0.16 0.18 -0.04 3.26 3.52 1p68A4 HIS 101 HB3 -0.05 0.02 -0.03 -0.04 3.20 3.10 1p68A4 HIS 101 HD2 -0.04 -0.00 -0.06 -0.04 6.97 6.83 1p68A4 HIS 101 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67 1p68A4 ARG 102 H 0.07 0.06 -0.95 -0.55 8.46 7.09 1p68A4 ARG 102 HA -0.01 0.01 0.16 -0.75 4.34 3.74 1p68A4 ARG 102 HB2 0.04 0.24 0.13 -0.04 1.90 2.27 1p68A4 ARG 102 HB3 0.12 0.20 0.09 -0.04 1.80 2.17 1p68A4 ARG 102 HG2 0.02 -0.04 0.05 -0.04 1.67 1.67 1p68A4 ARG 102 HG3 0.01 -0.06 0.05 -0.04 1.67 1.62 1p68A4 ARG 102 HD2 0.01 0.00 0.07 -0.04 3.22 3.26 1p68A4 ARG 102 HD3 0.04 0.03 0.05 -0.04 3.22 3.30