============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 12 0.900 7.622 -1.675 103.726 -99.200 -91.000 HIS 13 0.900 7.394 -5.669 96.384 -99.200 -91.000 TYR 26 0.840 20.130 -4.756 104.449 -99.200 -91.000 TYR 30 0.840 17.275 1.175 95.551 -99.200 -91.000 HIS 33 0.900 11.297 9.123 96.816 -99.200 -91.000 TRP 34 1.040 5.021 7.109 101.834 -99.200 -91.000 TRP6 34 1.020 3.611 5.766 103.172 -99.200 -91.000 PHE 39 1.000 8.022 -7.599 89.827 -99.200 -91.000 PHE 71 1.000 39.057 12.570 86.137 -99.200 -91.000 TRP 87 1.040 33.010 13.429 93.909 -99.200 -91.000 TRP6 87 1.020 34.281 14.493 95.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du3H1 SER 21 HA -0.16 -0.03 0.18 -0.75 4.49 3.72 1du3H1 SER 21 HB2 -0.05 -0.07 0.04 -0.04 3.95 3.83 1du3H1 SER 21 HB3 -0.15 0.02 -0.10 -0.04 3.93 3.66 1du3H1 SER 22 H -0.01 0.09 0.04 -0.55 8.46 8.02 1du3H1 SER 22 HA -0.03 0.02 0.34 -0.75 4.49 4.06 1du3H1 SER 22 HB2 0.01 -0.01 0.05 -0.04 3.95 3.95 1du3H1 SER 22 HB3 0.01 0.09 -0.03 -0.04 3.93 3.95 1du3H1 PRO 23 HA 0.10 0.34 0.24 -0.51 4.44 4.60 1du3H1 PRO 23 HB2 0.03 -0.04 0.14 -0.04 2.28 2.38 1du3H1 PRO 23 HB3 0.05 -0.10 0.05 -0.04 2.02 1.98 1du3H1 PRO 23 HG2 0.02 0.19 0.11 -0.04 2.03 2.30 1du3H1 PRO 23 HG3 0.03 0.04 -0.06 -0.04 2.03 2.00 1du3H1 PRO 23 HD2 0.01 0.08 -0.21 -0.04 3.68 3.52 1du3H1 PRO 23 HD3 0.01 0.09 -0.32 -0.04 3.65 3.39 1du3H1 SER 24 H 0.25 0.61 0.10 -0.55 8.46 8.87 1du3H1 SER 24 HA 0.06 0.11 0.73 -0.75 4.49 4.64 1du3H1 SER 24 HB2 0.56 0.13 0.05 -0.04 3.95 4.65 1du3H1 SER 24 HB3 0.00 -0.09 0.18 -0.04 3.93 3.98 1du3H1 GLU 25 H 0.04 0.28 -0.39 -0.55 8.60 7.98 1du3H1 GLU 25 HA -0.00 0.03 0.26 -0.75 4.29 3.82 1du3H1 GLU 25 HB2 -0.09 0.68 0.69 -0.04 2.09 3.33 1du3H1 GLU 25 HB3 -0.04 -0.05 0.33 -0.04 1.99 2.19 1du3H1 GLU 25 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.27 1du3H1 GLU 25 HG3 -0.07 0.01 -0.06 -0.04 2.34 2.18 1du3H1 GLY 26 H 0.04 0.12 -0.05 -0.55 8.43 8.00 1du3H1 GLY 26 HA2 0.04 0.05 0.31 -0.51 4.01 3.91 1du3H1 GLY 26 HA3 0.04 0.10 0.43 -0.51 4.01 4.07 1du3H1 LEU 27 H 0.13 0.02 -0.98 -0.55 8.37 6.99 1du3H1 LEU 27 HA 0.15 0.26 0.74 -0.75 4.35 4.75 1du3H1 LEU 27 HB2 0.50 0.04 -0.30 -0.04 1.64 1.84 1du3H1 LEU 27 HB3 0.39 -0.10 -0.18 -0.04 1.64 1.71 1du3H1 LEU 27 HG 0.09 0.20 -0.24 -0.04 1.64 1.65 1du3H1 LEU 27 HD13 0.16 0.00 -0.15 -0.04 0.93 0.90 1du3H1 LEU 27 HD23 0.11 -0.01 -0.39 -0.04 0.89 0.55 1du3H1 CYS 28 H 0.13 0.26 0.19 -0.55 8.50 8.53 1du3H1 CYS 28 HA -0.03 0.27 0.70 -0.75 4.58 4.77 1du3H1 CYS 28 HB2 -0.01 0.03 -0.04 -0.04 2.97 2.90 1du3H1 CYS 28 HB3 -0.11 0.08 -0.21 -0.04 2.97 2.69 1du3H1 PRO 29 HA -2.86 -0.00 0.34 -0.51 4.44 1.40 1du3H1 PRO 29 HB2 -0.57 0.11 -0.07 -0.04 2.28 1.72 1du3H1 PRO 29 HB3 -1.04 -0.02 0.07 -0.04 2.02 0.98 1du3H1 PRO 29 HG2 -0.94 -0.00 -0.03 -0.04 2.03 1.02 1du3H1 PRO 29 HG3 -0.43 0.03 0.06 -0.04 2.03 1.65 1du3H1 PRO 29 HD2 -0.40 0.27 0.18 -0.04 3.68 3.70 1du3H1 PRO 29 HD3 -0.30 0.12 0.06 -0.04 3.65 3.48 1du3H1 PRO 30 HA -0.16 -0.04 0.20 -0.51 4.44 3.93 1du3H1 PRO 30 HB2 -0.11 0.02 0.01 -0.04 2.28 2.16 1du3H1 PRO 30 HB3 -0.11 0.02 -0.10 -0.04 2.02 1.79 1du3H1 PRO 30 HG2 -0.05 0.05 -0.00 -0.04 2.03 1.99 1du3H1 PRO 30 HG3 -0.13 -0.10 -0.16 -0.04 2.03 1.61 1du3H1 PRO 30 HD2 -0.58 0.11 0.13 -0.04 3.68 3.29 1du3H1 PRO 30 HD3 -1.85 0.05 0.08 -0.04 3.65 1.89 1du3H1 GLY 31 H -0.02 0.06 0.26 -0.55 8.43 8.19 1du3H1 GLY 31 HA2 -0.03 0.33 0.62 -0.51 4.01 4.42 1du3H1 GLY 31 HA3 -0.05 0.04 0.79 -0.51 4.01 4.28 1du3H1 HIS 32 H 0.05 0.27 0.06 -0.55 8.41 8.25 1du3H1 HIS 32 HA -0.12 0.01 0.75 -0.75 4.63 4.51 1du3H1 HIS 32 HB2 -0.16 0.00 -0.26 -0.04 3.26 2.80 1du3H1 HIS 32 HB3 -0.17 0.06 -0.26 -0.04 3.20 2.79 1du3H1 HIS 32 HD2 -0.12 0.12 -0.35 -0.04 6.97 6.58 1du3H1 HIS 32 HE1 -0.10 -0.04 -0.11 -0.04 7.75 7.46 1du3H1 HIS 33 H -0.22 0.75 0.13 -0.55 8.41 8.53 1du3H1 HIS 33 HA 0.00 0.02 0.69 -0.75 4.63 4.58 1du3H1 HIS 33 HB2 -0.04 0.38 -0.33 -0.04 3.26 3.23 1du3H1 HIS 33 HB3 -0.02 -0.14 -0.49 -0.04 3.20 2.52 1du3H1 HIS 33 HD2 -0.10 0.55 -0.34 -0.04 6.97 7.03 1du3H1 HIS 33 HE1 -0.04 -0.07 -0.08 -0.04 7.75 7.52 1du3H1 ILE 34 H 0.09 0.07 0.03 -0.55 8.25 7.89 1du3H1 ILE 34 HA 0.03 0.09 0.47 -0.75 4.18 4.01 1du3H1 ILE 34 HB 0.05 -0.02 0.17 -0.04 1.89 2.05 1du3H1 ILE 34 HG12 0.02 -0.10 0.11 -0.04 1.49 1.48 1du3H1 ILE 34 HG13 0.03 0.02 0.05 -0.04 1.21 1.27 1du3H1 ILE 34 HG23 0.02 0.08 -0.35 -0.04 0.93 0.63 1du3H1 ILE 34 HD13 0.04 -0.00 0.01 -0.04 0.88 0.90 1du3H1 SER 35 H 0.02 0.07 0.20 -0.55 8.46 8.20 1du3H1 SER 35 HA 0.04 0.31 0.81 -0.75 4.49 4.89 1du3H1 SER 35 HB2 -0.00 -0.09 0.18 -0.04 3.95 3.99 1du3H1 SER 35 HB3 0.00 0.10 0.00 -0.04 3.93 3.99 1du3H1 GLU 36 H -0.02 0.11 0.15 -0.55 8.60 8.29 1du3H1 GLU 36 HA -0.04 0.14 0.42 -0.75 4.29 4.05 1du3H1 GLU 36 HB2 -0.01 -0.16 0.20 -0.04 2.09 2.07 1du3H1 GLU 36 HB3 -0.02 0.06 0.05 -0.04 1.99 2.04 1du3H1 GLU 36 HG2 -0.06 -0.01 0.14 -0.04 2.34 2.37 1du3H1 GLU 36 HG3 -0.02 0.01 0.08 -0.04 2.34 2.36 1du3H1 ASP 37 H -0.01 0.01 0.03 -0.55 8.40 7.89 1du3H1 ASP 37 HA 0.00 0.15 0.43 -0.75 4.63 4.46 1du3H1 ASP 37 HB2 0.00 0.07 0.04 -0.04 2.71 2.78 1du3H1 ASP 37 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 1du3H1 GLY 38 H 0.00 -0.13 -0.26 -0.55 8.43 7.50 1du3H1 GLY 38 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 1du3H1 GLY 38 HA3 0.01 0.29 0.80 -0.51 4.01 4.60 1du3H1 ARG 39 H 0.00 -0.03 -0.07 -0.55 8.46 7.82 1du3H1 ARG 39 HA 0.01 0.24 0.69 -0.75 4.34 4.53 1du3H1 ARG 39 HB2 0.01 0.03 -0.01 -0.04 1.90 1.88 1du3H1 ARG 39 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 1du3H1 ARG 39 HG2 0.01 0.04 0.20 -0.04 1.67 1.88 1du3H1 ARG 39 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 1du3H1 ARG 39 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1du3H1 ARG 39 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 1du3H1 ASP 40 H 0.00 0.00 -0.18 -0.55 8.40 7.68 1du3H1 ASP 40 HA -0.01 0.24 0.75 -0.75 4.63 4.86 1du3H1 ASP 40 HB2 -0.01 -0.11 -0.05 -0.04 2.71 2.50 1du3H1 ASP 40 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1du3H1 CYS 41 H -0.02 0.20 -0.03 -0.55 8.50 8.10 1du3H1 CYS 41 HA -0.05 0.28 0.83 -0.75 4.58 4.89 1du3H1 CYS 41 HB2 -0.09 -0.03 -0.09 -0.04 2.97 2.72 1du3H1 CYS 41 HB3 -0.08 0.03 -0.15 -0.04 2.97 2.73 1du3H1 ILE 42 H -0.19 0.32 0.01 -0.55 8.25 7.83 1du3H1 ILE 42 HA -0.10 -0.00 0.52 -0.75 4.18 3.84 1du3H1 ILE 42 HB -0.80 0.09 0.02 -0.04 1.89 1.16 1du3H1 ILE 42 HG12 -0.02 -0.02 0.00 -0.04 1.49 1.42 1du3H1 ILE 42 HG13 -0.06 -0.07 -0.05 -0.04 1.21 0.99 1du3H1 ILE 42 HG23 -0.09 0.06 0.01 -0.04 0.93 0.88 1du3H1 ILE 42 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.74 1du3H1 SER 43 H -0.13 0.03 0.15 -0.55 8.46 7.98 1du3H1 SER 43 HA -0.43 0.19 0.79 -0.75 4.49 4.29 1du3H1 SER 43 HB2 -0.76 0.17 0.16 -0.04 3.95 3.48 1du3H1 SER 43 HB3 -0.22 -0.06 0.11 -0.04 3.93 3.72 1du3H1 CYS 44 H -0.21 0.58 0.18 -0.55 8.50 8.50 1du3H1 CYS 44 HA 0.04 0.01 0.52 -0.75 4.58 4.39 1du3H1 CYS 44 HB2 -0.02 0.04 -0.04 -0.04 2.97 2.91 1du3H1 CYS 44 HB3 0.02 -0.01 -0.49 -0.04 2.97 2.45 1du3H1 LYS 45 H 0.04 0.09 0.09 -0.55 8.42 8.08 1du3H1 LYS 45 HA 0.04 0.03 0.39 -0.75 4.32 4.03 1du3H1 LYS 45 HB2 0.03 0.05 0.09 -0.04 1.87 2.00 1du3H1 LYS 45 HB3 0.04 -0.05 0.15 -0.04 1.79 1.88 1du3H1 LYS 45 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.36 1du3H1 LYS 45 HG3 0.03 -0.11 -0.54 -0.04 1.46 0.80 1du3H1 LYS 45 HD2 0.06 0.08 0.00 -0.04 1.69 1.80 1du3H1 LYS 45 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 1du3H1 LYS 45 HE2 0.03 -0.03 -0.10 -0.04 2.99 2.85 1du3H1 LYS 45 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 1du3H1 TYR 46 H 0.15 0.10 0.22 -0.55 8.29 8.21 1du3H1 TYR 46 HA 0.01 0.12 0.44 -0.75 4.56 4.37 1du3H1 TYR 46 HB2 -0.02 0.04 0.16 -0.04 3.06 3.20 1du3H1 TYR 46 HB3 -0.01 -0.03 0.17 -0.04 2.98 3.07 1du3H1 TYR 46 HD2 -0.01 -0.06 -0.06 -0.04 7.15 6.98 1du3H1 TYR 46 HE2 -0.01 -0.05 0.02 -0.04 6.85 6.77 1du3H1 GLY 47 H -0.49 0.25 -0.02 -0.55 8.43 7.62 1du3H1 GLY 47 HA2 -0.29 0.05 0.34 -0.51 4.01 3.59 1du3H1 GLY 47 HA3 -0.11 0.11 0.58 -0.51 4.01 4.08 1du3H1 GLN 48 H -0.04 0.25 -0.68 -0.55 8.47 7.45 1du3H1 GLN 48 HA -0.02 0.12 0.69 -0.75 4.36 4.40 1du3H1 ASP 49 H -0.01 0.35 0.08 -0.55 8.40 8.27 1du3H1 ASP 49 HA -0.06 0.26 0.91 -0.75 4.63 4.98 1du3H1 ASP 49 HB2 -0.10 -0.07 -0.22 -0.04 2.71 2.28 1du3H1 ASP 49 HB3 -0.08 0.01 -0.47 -0.04 2.70 2.12 1du3H1 TYR 50 H -0.33 0.62 0.19 -0.55 8.29 8.23 1du3H1 TYR 50 HA -0.03 0.12 0.52 -0.75 4.56 4.42 1du3H1 TYR 50 HB2 -0.04 -0.18 -0.34 -0.04 3.06 2.46 1du3H1 TYR 50 HB3 -0.06 0.26 -0.37 -0.04 2.98 2.77 1du3H1 TYR 50 HD2 -0.03 -0.03 -0.59 -0.04 7.15 6.45 1du3H1 TYR 50 HE2 -0.01 -0.04 -0.06 -0.04 6.85 6.70 1du3H1 SER 51 H 0.17 0.57 -0.01 -0.55 8.46 8.65 1du3H1 SER 51 HA 0.13 0.06 0.67 -0.75 4.49 4.59 1du3H1 SER 51 HB2 0.05 0.05 0.15 -0.04 3.95 4.17 1du3H1 SER 51 HB3 0.04 -0.02 -0.22 -0.04 3.93 3.69 1du3H1 THR 52 H 0.08 0.14 0.12 -0.55 8.28 8.07 1du3H1 THR 52 HA -0.10 0.27 1.30 -0.75 4.39 5.12 1du3H1 THR 52 HB -0.16 0.45 0.27 -0.04 4.32 4.84 1du3H1 THR 52 HG23 0.01 -0.07 -0.18 -0.04 1.22 0.93 1du3H1 HIS 53 H 0.03 0.30 0.05 -0.55 8.41 8.24 1du3H1 HIS 53 HA 0.10 0.12 0.66 -0.75 4.63 4.76 1du3H1 HIS 53 HB2 0.10 -0.01 -0.08 -0.04 3.26 3.22 1du3H1 HIS 53 HB3 0.15 0.02 0.11 -0.04 3.20 3.44 1du3H1 HIS 53 HD2 0.08 -0.09 -0.11 -0.04 6.97 6.80 1du3H1 HIS 53 HE1 0.05 -0.03 0.04 -0.04 7.75 7.77 1du3H1 TRP 54 H 0.54 0.09 0.13 -0.55 7.97 8.18 1du3H1 TRP 54 HA 0.06 0.48 0.45 -0.75 4.62 4.85 1du3H1 TRP 54 HB2 0.05 -0.05 0.09 -0.04 3.23 3.29 1du3H1 TRP 54 HB3 0.03 -0.01 -0.11 -0.04 3.23 3.10 1du3H1 TRP 54 HD1 0.07 -0.06 0.10 -0.04 7.22 7.29 1du3H1 TRP 54 HE1 0.03 0.00 0.02 -0.04 10.20 10.21 1du3H1 TRP 54 HE3 0.00 -0.10 -0.57 -0.04 7.59 6.89 1du3H1 TRP 54 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.38 1du3H1 TRP 54 HZ3 -0.03 0.05 -0.14 -0.04 7.13 6.96 1du3H1 TRP 54 HH2 -0.03 0.04 -0.03 -0.04 7.19 7.13 1du3H1 ASN 55 H 0.08 0.40 0.37 -0.55 8.53 8.83 1du3H1 ASN 55 HA 0.13 0.14 0.85 -0.75 4.76 5.12 1du3H1 ASN 55 HB2 0.08 -0.15 0.13 -0.04 2.88 2.91 1du3H1 ASN 55 HB3 0.11 0.14 -0.19 -0.04 2.79 2.81 1du3H1 ASN 55 HD21 0.01 0.34 0.12 -0.04 7.03 7.47 1du3H1 ASN 55 HD22 0.02 0.39 0.12 -0.04 7.74 8.23 1du3H1 ASP 56 H 0.08 0.18 0.11 -0.55 8.40 8.22 1du3H1 ASP 56 HA 0.06 0.21 0.88 -0.75 4.63 5.03 1du3H1 ASP 56 HB2 0.04 -0.01 0.22 -0.04 2.71 2.92 1du3H1 ASP 56 HB3 0.05 0.21 0.14 -0.04 2.70 3.06 1du3H1 LEU 57 H 0.07 0.06 -0.26 -0.55 8.37 7.69 1du3H1 LEU 57 HA 0.04 0.03 0.52 -0.75 4.35 4.18 1du3H1 LEU 57 HB2 0.07 0.01 0.04 -0.04 1.64 1.71 1du3H1 LEU 57 HB3 0.03 0.31 0.07 -0.04 1.64 2.02 1du3H1 LEU 57 HG 0.07 -0.08 0.08 -0.04 1.64 1.67 1du3H1 LEU 57 HD13 0.04 0.02 0.07 -0.04 0.93 1.03 1du3H1 LEU 57 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 1du3H1 LEU 58 H -0.02 0.11 0.20 -0.55 8.37 8.11 1du3H1 LEU 58 HA -0.19 0.31 0.40 -0.75 4.35 4.12 1du3H1 LEU 58 HB2 -0.09 -0.07 0.08 -0.04 1.64 1.52 1du3H1 LEU 58 HB3 -0.63 -0.04 -0.03 -0.04 1.64 0.90 1du3H1 LEU 58 HG -0.05 0.09 -0.04 -0.04 1.64 1.60 1du3H1 LEU 58 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 1du3H1 LEU 58 HD23 -0.12 0.03 -0.19 -0.04 0.89 0.57 1du3H1 PHE 59 H -0.04 0.04 -0.12 -0.55 8.34 7.68 1du3H1 PHE 59 HA -0.52 0.14 0.64 -0.75 4.62 4.12 1du3H1 PHE 59 HB2 -0.12 -0.05 0.01 -0.04 3.15 2.95 1du3H1 PHE 59 HB3 -0.14 0.08 0.01 -0.04 3.06 2.96 1du3H1 PHE 59 HD2 -0.11 -0.04 -0.05 -0.04 7.28 7.04 1du3H1 PHE 59 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.22 1du3H1 PHE 59 HZ -0.04 -0.03 -0.03 -0.04 7.32 7.18 1du3H1 CYS 60 H -0.01 0.08 -0.02 -0.55 8.50 7.99 1du3H1 CYS 60 HA 0.02 0.12 0.39 -0.75 4.58 4.35 1du3H1 CYS 60 HB2 0.04 -0.08 -0.10 -0.04 2.97 2.79 1du3H1 CYS 60 HB3 -0.03 0.07 -0.13 -0.04 2.97 2.84 1du3H1 LEU 61 H -0.25 0.60 0.33 -0.55 8.37 8.50 1du3H1 LEU 61 HA -0.19 0.06 0.69 -0.75 4.35 4.15 1du3H1 LEU 61 HB2 -1.05 0.02 0.12 -0.04 1.64 0.69 1du3H1 LEU 61 HB3 -0.38 0.04 0.06 -0.04 1.64 1.32 1du3H1 LEU 61 HG -0.09 -0.02 0.14 -0.04 1.64 1.63 1du3H1 LEU 61 HD13 0.07 -0.02 0.01 -0.04 0.93 0.96 1du3H1 LEU 61 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1du3H1 ARG 62 H -0.17 0.07 0.15 -0.55 8.46 7.96 1du3H1 ARG 62 HA -0.12 0.11 0.41 -0.75 4.34 3.98 1du3H1 ARG 62 HB2 -0.08 -0.08 0.13 -0.04 1.90 1.84 1du3H1 ARG 62 HB3 -0.05 0.14 0.01 -0.04 1.80 1.86 1du3H1 ARG 62 HG2 -0.07 -0.04 -0.04 -0.04 1.67 1.49 1du3H1 ARG 62 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.55 1du3H1 ARG 62 HD2 -0.03 0.10 0.14 -0.04 3.22 3.39 1du3H1 ARG 62 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.09 1du3H1 CYS 63 H -0.00 0.43 0.29 -0.55 8.50 8.67 1du3H1 CYS 63 HA 0.31 0.02 0.69 -0.75 4.58 4.86 1du3H1 CYS 63 HB2 0.03 0.10 -0.02 -0.04 2.97 3.03 1du3H1 CYS 63 HB3 0.06 -0.12 0.10 -0.04 2.97 2.96 1du3H1 THR 64 H 0.08 -0.02 0.19 -0.55 8.28 7.98 1du3H1 THR 64 HA 0.03 0.15 0.54 -0.75 4.39 4.34 1du3H1 THR 64 HB 0.02 -0.05 -0.02 -0.04 4.32 4.24 1du3H1 THR 64 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1du3H1 ARG 65 H 0.00 0.18 -0.04 -0.55 8.46 8.06 1du3H1 ARG 65 HA -0.00 0.15 0.82 -0.75 4.34 4.55 1du3H1 CYS 66 H -0.00 0.10 -0.14 -0.55 8.50 7.91 1du3H1 CYS 66 HA -0.00 -0.08 0.24 -0.75 4.58 3.98 1du3H1 CYS 66 HB2 -0.01 0.09 -0.15 -0.04 2.97 2.86 1du3H1 CYS 66 HB3 -0.01 -0.04 -0.08 -0.04 2.97 2.79 1du3H1 ASP 67 H -0.01 0.01 0.09 -0.55 8.40 7.95 1du3H1 ASP 67 HA -0.01 0.20 0.50 -0.75 4.63 4.57 1du3H1 ASP 67 HB2 -0.02 -0.13 0.01 -0.04 2.71 2.53 1du3H1 ASP 67 HB3 -0.01 0.02 0.17 -0.04 2.70 2.85 1du3H1 SER 68 H -0.01 0.15 0.14 -0.55 8.46 8.19 1du3H1 SER 68 HA -0.01 0.23 0.54 -0.75 4.49 4.50 1du3H1 SER 68 HB2 -0.01 0.03 0.22 -0.04 3.95 4.15 1du3H1 SER 68 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 1du3H1 GLY 69 H -0.02 0.05 -0.55 -0.55 8.43 7.37 1du3H1 GLY 69 HA2 -0.03 0.24 0.83 -0.51 4.01 4.54 1du3H1 GLY 69 HA3 -0.03 -0.02 0.27 -0.51 4.01 3.73 1du3H1 GLU 70 H -0.02 0.28 -0.11 -0.55 8.60 8.20 1du3H1 GLU 70 HA -0.03 0.29 0.84 -0.75 4.29 4.64 1du3H1 GLU 70 HB2 -0.02 0.09 -0.11 -0.04 2.09 2.01 1du3H1 GLU 70 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.86 1du3H1 GLU 70 HG2 -0.03 0.12 -0.35 -0.04 2.34 2.04 1du3H1 GLU 70 HG3 -0.02 -0.20 -0.31 -0.04 2.34 1.76 1du3H1 VAL 71 H -0.03 0.47 0.29 -0.55 8.24 8.42 1du3H1 VAL 71 HA -0.02 0.17 0.80 -0.75 4.13 4.33 1du3H1 VAL 71 HB -0.02 0.01 0.03 -0.04 2.12 2.11 1du3H1 VAL 71 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 1du3H1 VAL 71 HG23 -0.04 0.05 -0.20 -0.04 0.95 0.72 1du3H1 GLU 72 H -0.01 0.17 0.08 -0.55 8.60 8.29 1du3H1 GLU 72 HA -0.01 0.16 0.72 -0.75 4.29 4.41 1du3H1 GLU 72 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.08 1du3H1 GLU 72 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 1du3H1 GLU 72 HG2 -0.01 -0.03 -0.45 -0.04 2.34 1.81 1du3H1 GLU 72 HG3 -0.01 -0.04 -0.08 -0.04 2.34 2.17 1du3H1 LEU 73 H -0.00 0.78 0.38 -0.55 8.37 8.98 1du3H1 LEU 73 HA 0.00 0.06 0.56 -0.75 4.35 4.22 1du3H1 LEU 73 HB2 0.01 0.08 0.04 -0.04 1.64 1.74 1du3H1 LEU 73 HB3 0.02 -0.01 -0.10 -0.04 1.64 1.51 1du3H1 LEU 73 HG 0.03 -0.02 -0.01 -0.04 1.64 1.59 1du3H1 LEU 73 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 1du3H1 LEU 73 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 1du3H1 SER 74 H -0.00 0.18 0.18 -0.55 8.46 8.27 1du3H1 SER 74 HA 0.00 0.21 0.76 -0.75 4.49 4.71 1du3H1 SER 74 HB2 -0.02 0.08 0.00 -0.04 3.95 3.98 1du3H1 SER 74 HB3 -0.01 0.03 0.04 -0.04 3.93 3.96 1du3H1 PRO 75 HA -0.03 0.02 0.53 -0.51 4.44 4.46 1du3H1 PRO 75 HB2 -0.01 0.09 0.03 -0.04 2.28 2.35 1du3H1 PRO 75 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1du3H1 PRO 75 HG2 0.03 0.03 -0.06 -0.04 2.03 1.98 1du3H1 PRO 75 HG3 0.03 0.04 0.02 -0.04 2.03 2.09 1du3H1 PRO 75 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 1du3H1 PRO 75 HD3 0.01 0.15 0.05 -0.04 3.65 3.82 1du3H1 CYS 76 H -0.09 0.13 0.18 -0.55 8.50 8.17 1du3H1 CYS 76 HA -0.12 0.36 0.52 -0.75 4.58 4.58 1du3H1 CYS 76 HB2 -0.05 -0.10 0.14 -0.04 2.97 2.91 1du3H1 CYS 76 HB3 -0.12 -0.02 0.11 -0.04 2.97 2.90 1du3H1 THR 77 H -0.13 0.46 0.23 -0.55 8.28 8.30 1du3H1 THR 77 HA -0.14 0.18 0.80 -0.75 4.39 4.47 1du3H1 THR 77 HB 0.12 0.01 0.12 -0.04 4.32 4.53 1du3H1 THR 77 HG23 0.00 0.07 -0.11 -0.04 1.22 1.14 1du3H1 THR 78 H 0.14 0.18 0.14 -0.55 8.28 8.18 1du3H1 THR 78 HA 0.06 0.31 0.60 -0.75 4.39 4.60 1du3H1 THR 78 HB -0.02 0.03 0.32 -0.04 4.32 4.61 1du3H1 THR 78 HG23 0.10 0.00 0.00 -0.04 1.22 1.28 1du3H1 THR 79 H -0.02 -0.10 -0.68 -0.55 8.28 6.93 1du3H1 THR 79 HA 0.03 0.23 0.49 -0.75 4.39 4.38 1du3H1 THR 79 HB -0.05 -0.01 0.17 -0.04 4.32 4.38 1du3H1 THR 79 HG23 -0.02 0.01 -0.30 -0.04 1.22 0.87 1du3H1 ARG 80 H -0.17 0.13 -0.05 -0.55 8.46 7.82 1du3H1 ARG 80 HA -0.34 0.09 0.67 -0.75 4.34 4.01 1du3H1 ARG 80 HB2 -0.11 0.03 -0.25 -0.04 1.90 1.52 1du3H1 ARG 80 HB3 -0.12 -0.06 0.03 -0.04 1.80 1.60 1du3H1 ARG 80 HG2 -0.13 0.29 -0.12 -0.04 1.67 1.66 1du3H1 ARG 80 HG3 -0.14 -0.05 0.07 -0.04 1.67 1.51 1du3H1 ARG 80 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1du3H1 ARG 80 HD3 -0.06 -0.05 -0.04 -0.04 3.22 3.03 1du3H1 ASN 81 H -0.65 0.08 0.07 -0.55 8.53 7.49 1du3H1 ASN 81 HA -0.62 0.01 0.37 -0.75 4.76 3.76 1du3H1 ASN 81 HB2 -0.33 -0.03 0.11 -0.04 2.88 2.59 1du3H1 ASN 81 HB3 -0.14 0.10 0.06 -0.04 2.79 2.77 1du3H1 ASN 81 HD21 0.10 -0.08 0.02 -0.04 7.03 7.03 1du3H1 ASN 81 HD22 0.07 0.03 0.02 -0.04 7.74 7.82 1du3H1 THR 82 H -0.04 -0.11 0.21 -0.55 8.28 7.79 1du3H1 THR 82 HA -0.06 0.29 0.00 -0.75 4.39 3.87 1du3H1 THR 82 HB -0.03 -0.09 0.13 -0.04 4.32 4.29 1du3H1 THR 82 HG23 0.00 0.08 0.22 -0.04 1.22 1.48 1du3H1 VAL 83 H -0.02 0.44 0.26 -0.55 8.24 8.38 1du3H1 VAL 83 HA -0.00 0.14 0.88 -0.75 4.13 4.39 1du3H1 VAL 83 HB 0.00 -0.23 0.21 -0.04 2.12 2.05 1du3H1 VAL 83 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 1du3H1 VAL 83 HG23 -0.02 0.06 -0.24 -0.04 0.95 0.70 1du3H1 CYS 84 H 0.01 0.17 0.12 -0.55 8.50 8.26 1du3H1 CYS 84 HA -0.00 0.32 0.90 -0.75 4.58 5.04 1du3H1 CYS 84 HB2 0.00 0.04 -0.02 -0.04 2.97 2.95 1du3H1 CYS 84 HB3 -0.01 -0.03 0.01 -0.04 2.97 2.91 1du3H1 GLN 85 H -0.02 0.28 0.31 -0.55 8.47 8.50 1du3H1 GLN 85 HA -0.03 0.09 0.69 -0.75 4.36 4.36 1du3H1 GLN 85 HB2 -0.01 0.04 -0.12 -0.04 2.15 2.02 1du3H1 GLN 85 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.89 1du3H1 GLN 85 HG2 -0.17 0.32 -0.17 -0.04 2.40 2.34 1du3H1 GLN 85 HG3 -0.25 -0.05 0.09 -0.04 2.39 2.14 1du3H1 GLN 85 HE21 -0.13 -0.05 -0.04 -0.04 6.97 6.71 1du3H1 GLN 85 HE22 -0.15 0.12 -0.07 -0.04 7.69 7.55 1du3H1 CYS 86 H -0.09 0.15 0.15 -0.55 8.50 8.17 1du3H1 CYS 86 HA -0.06 0.06 0.47 -0.75 4.58 4.29 1du3H1 CYS 86 HB2 -0.10 0.04 0.25 -0.04 2.97 3.11 1du3H1 CYS 86 HB3 -0.06 0.20 -0.03 -0.04 2.97 3.04 1du3H1 GLU 87 H -0.05 0.37 0.24 -0.55 8.60 8.61 1du3H1 GLU 87 HA -0.05 0.04 0.38 -0.75 4.29 3.90 1du3H1 GLU 87 HB2 -0.03 0.05 0.00 -0.04 2.09 2.07 1du3H1 GLU 87 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.91 1du3H1 GLU 87 HG2 -0.03 -0.04 -0.09 -0.04 2.34 2.14 1du3H1 GLU 87 HG3 -0.03 -0.02 -0.41 -0.04 2.34 1.83 1du3H1 GLU 88 H -0.04 0.09 0.10 -0.55 8.60 8.21 1du3H1 GLU 88 HA -0.05 0.06 0.42 -0.75 4.29 3.96 1du3H1 GLU 88 HB2 -0.03 -0.02 0.17 -0.04 2.09 2.16 1du3H1 GLU 88 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 1du3H1 GLU 88 HG2 -0.05 0.04 0.01 -0.04 2.34 2.29 1du3H1 GLU 88 HG3 -0.04 0.00 0.02 -0.04 2.34 2.28 1du3H1 GLY 89 H -0.01 0.18 0.14 -0.55 8.43 8.19 1du3H1 GLY 89 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 1du3H1 GLY 89 HA3 0.00 0.20 0.86 -0.51 4.01 4.56 1du3H1 THR 90 H -0.00 0.53 -0.02 -0.55 8.28 8.24 1du3H1 THR 90 HA 0.12 0.19 0.90 -0.75 4.39 4.85 1du3H1 THR 90 HB -0.10 0.01 -0.35 -0.04 4.32 3.83 1du3H1 THR 90 HG23 -0.02 -0.06 -0.45 -0.04 1.22 0.65 1du3H1 PHE 91 H -0.09 0.46 0.22 -0.55 8.34 8.37 1du3H1 PHE 91 HA -0.08 0.33 0.80 -0.75 4.62 4.92 1du3H1 PHE 91 HB2 0.05 -0.11 -0.30 -0.04 3.15 2.74 1du3H1 PHE 91 HB3 -0.01 0.21 -0.16 -0.04 3.06 3.05 1du3H1 PHE 91 HD2 0.02 -0.01 -0.25 -0.04 7.28 7.00 1du3H1 PHE 91 HE2 0.02 0.19 -0.15 -0.04 7.38 7.39 1du3H1 PHE 91 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.19 1du3H1 ARG 92 H 0.21 0.45 0.32 -0.55 8.46 8.89 1du3H1 ARG 92 HA -0.09 0.21 0.85 -0.75 4.34 4.55 1du3H1 ARG 92 HB2 -0.01 -0.06 -0.13 -0.04 1.90 1.66 1du3H1 ARG 92 HB3 0.09 -0.03 0.05 -0.04 1.80 1.86 1du3H1 ARG 92 HG2 0.03 -0.09 0.03 -0.04 1.67 1.61 1du3H1 ARG 92 HG3 -0.03 0.37 0.23 -0.04 1.67 2.20 1du3H1 ARG 92 HD2 -0.02 0.14 -0.33 -0.04 3.22 2.97 1du3H1 ARG 92 HD3 -0.03 -0.11 -0.28 -0.04 3.22 2.76 1du3H1 GLU 93 H 0.06 0.25 0.03 -0.55 8.60 8.40 1du3H1 GLU 93 HA 0.17 0.31 0.83 -0.75 4.29 4.84 1du3H1 GLU 93 HB2 0.13 -0.16 0.17 -0.04 2.09 2.20 1du3H1 GLU 93 HB3 0.25 0.21 -0.09 -0.04 1.99 2.33 1du3H1 GLU 93 HG2 0.32 0.07 -0.18 -0.04 2.34 2.51 1du3H1 GLU 93 HG3 0.11 -0.03 -0.07 -0.04 2.34 2.31 1du3H1 GLU 94 H 0.08 0.21 0.15 -0.55 8.60 8.49 1du3H1 GLU 94 HA 0.04 0.11 0.41 -0.75 4.29 4.09 1du3H1 GLU 94 HB2 0.03 0.04 0.15 -0.04 2.09 2.27 1du3H1 GLU 94 HB3 0.04 -0.04 0.14 -0.04 1.99 2.09 1du3H1 GLU 94 HG2 0.03 0.00 -0.23 -0.04 2.34 2.10 1du3H1 GLU 94 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1du3H1 ASP 95 H 0.05 0.06 -0.26 -0.55 8.40 7.70 1du3H1 ASP 95 HA 0.02 0.27 0.96 -0.75 4.63 5.14 1du3H1 ASP 95 HB2 0.04 -0.04 0.05 -0.04 2.71 2.72 1du3H1 ASP 95 HB3 0.03 0.02 0.19 -0.04 2.70 2.90 1du3H1 SER 96 H 0.03 0.50 -0.47 -0.55 8.46 7.98 1du3H1 SER 96 HA -0.00 0.11 0.57 -0.75 4.49 4.41 1du3H1 SER 96 HB2 -0.04 0.03 0.18 -0.04 3.95 4.07 1du3H1 SER 96 HB3 0.01 0.05 -0.25 -0.04 3.93 3.70 1du3H1 PRO 97 HA 0.02 0.11 0.56 -0.51 4.44 4.62 1du3H1 PRO 97 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1du3H1 PRO 97 HB3 0.03 0.06 0.07 -0.04 2.02 2.15 1du3H1 PRO 97 HG2 0.01 0.00 -0.02 -0.04 2.03 1.98 1du3H1 PRO 97 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 1du3H1 PRO 97 HD2 0.01 0.08 -0.04 -0.04 3.68 3.69 1du3H1 PRO 97 HD3 0.02 0.20 -0.08 -0.04 3.65 3.75 1du3H1 GLU 98 H -0.01 0.05 -0.31 -0.55 8.60 7.78 1du3H1 GLU 98 HA -0.01 0.15 0.51 -0.75 4.29 4.19 1du3H1 GLU 98 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 1du3H1 GLU 98 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 1du3H1 GLU 98 HG2 -0.00 -0.02 -0.09 -0.04 2.34 2.19 1du3H1 GLU 98 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.28 1du3H1 MET 99 H -0.05 0.30 -0.14 -0.55 8.47 8.03 1du3H1 MET 99 HA -0.05 0.11 0.57 -0.75 4.52 4.40 1du3H1 MET 99 HB2 -0.04 0.05 -0.25 -0.04 2.15 1.87 1du3H1 MET 99 HB3 -0.06 -0.03 -0.12 -0.04 2.03 1.77 1du3H1 MET 99 HG2 -0.06 -0.01 -0.12 -0.04 2.63 2.40 1du3H1 MET 99 HG3 -0.07 -0.05 -0.01 -0.04 2.56 2.40 1du3H1 MET 99 HE3 -0.03 0.05 0.03 -0.04 2.10 2.12 1du3H1 CYS 100 H -0.07 0.11 0.04 -0.55 8.50 8.03 1du3H1 CYS 100 HA -0.17 0.32 0.65 -0.75 4.58 4.63 1du3H1 CYS 100 HB2 -0.07 -0.08 0.15 -0.04 2.97 2.93 1du3H1 CYS 100 HB3 -0.09 0.03 -0.05 -0.04 2.97 2.82 1du3H1 ARG 101 H -0.48 0.44 0.30 -0.55 8.46 8.17 1du3H1 ARG 101 HA -0.21 -0.02 0.50 -0.75 4.34 3.85 1du3H1 ARG 101 HB2 -1.40 -0.02 0.06 -0.04 1.90 0.50 1du3H1 ARG 101 HB3 -0.30 -0.01 0.05 -0.04 1.80 1.50 1du3H1 ARG 101 HG2 -0.20 -0.05 -0.04 -0.04 1.67 1.34 1du3H1 ARG 101 HG3 -0.38 0.22 0.16 -0.04 1.67 1.63 1du3H1 ARG 101 HD2 -0.11 -0.03 0.03 -0.04 3.22 3.07 1du3H1 ARG 101 HD3 -0.28 -0.05 -0.01 -0.04 3.22 2.84 1du3H1 LYS 102 H -0.06 0.05 0.10 -0.55 8.42 7.95 1du3H1 LYS 102 HA 0.02 0.26 0.32 -0.75 4.32 4.17 1du3H1 LYS 102 HB2 0.01 -0.06 0.14 -0.04 1.87 1.93 1du3H1 LYS 102 HB3 0.05 0.00 0.11 -0.04 1.79 1.91 1du3H1 LYS 102 HG2 0.01 0.08 0.04 -0.04 1.46 1.55 1du3H1 LYS 102 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1du3H1 LYS 102 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1du3H1 LYS 102 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1du3H1 LYS 102 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1du3H1 LYS 102 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1du3H1 ASP 116 HA -0.01 -0.12 0.20 -0.75 4.63 3.95 1du3H1 ASP 116 HB2 0.00 -0.03 0.04 -0.04 2.71 2.68 1du3H1 ASP 116 HB3 0.00 0.15 -0.09 -0.04 2.70 2.72 1du3H1 CYS 117 H -0.02 -0.01 0.09 -0.55 8.50 8.01 1du3H1 CYS 117 HA -0.07 0.15 -0.08 -0.75 4.58 3.83 1du3H1 CYS 117 HB2 -0.05 -0.04 0.15 -0.04 2.97 2.98 1du3H1 CYS 117 HB3 -0.02 -0.09 0.15 -0.04 2.97 2.97 1du3H1 THR 118 H -0.03 0.67 0.26 -0.55 8.28 8.63 1du3H1 THR 118 HA -0.11 0.15 0.50 -0.75 4.39 4.18 1du3H1 THR 118 HB 0.26 0.04 0.11 -0.04 4.32 4.69 1du3H1 THR 118 HG23 0.16 0.08 -0.35 -0.04 1.22 1.06 1du3H1 PRO 119 HA -0.25 0.34 0.65 -0.51 4.44 4.67 1du3H1 PRO 119 HB2 -0.70 -0.05 0.15 -0.04 2.28 1.64 1du3H1 PRO 119 HB3 -0.47 0.15 0.12 -0.04 2.02 1.78 1du3H1 PRO 119 HG2 -3.27 0.02 0.02 -0.04 2.03 -1.24 1du3H1 PRO 119 HG3 -1.03 0.05 0.06 -0.04 2.03 1.08 1du3H1 PRO 119 HD2 -1.93 0.08 0.19 -0.04 3.68 1.98 1du3H1 PRO 119 HD3 -0.68 0.14 0.15 -0.04 3.65 3.23 1du3H1 TRP 120 H -0.00 0.01 -0.50 -0.55 7.97 6.93 1du3H1 TRP 120 HA 0.14 0.19 1.01 -0.75 4.62 5.21 1du3H1 TRP 120 HB2 0.04 -0.02 0.12 -0.04 3.23 3.33 1du3H1 TRP 120 HB3 0.06 0.08 0.22 -0.04 3.23 3.55 1du3H1 TRP 120 HD1 0.03 0.04 -0.04 -0.04 7.22 7.21 1du3H1 TRP 120 HE1 0.02 0.02 -0.02 -0.04 10.20 10.17 1du3H1 TRP 120 HE3 0.01 0.02 -0.09 -0.04 7.59 7.50 1du3H1 TRP 120 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.42 1du3H1 TRP 120 HZ3 0.00 0.05 0.00 -0.04 7.13 7.14 1du3H1 TRP 120 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 1du3H1 SER 121 H 0.15 0.42 -0.12 -0.55 8.46 8.36 1du3H1 SER 121 HA -0.07 0.06 0.47 -0.75 4.49 4.19 1du3H1 SER 121 HB2 0.04 0.02 0.10 -0.04 3.95 4.08 1du3H1 SER 121 HB3 0.22 -0.13 -0.35 -0.04 3.93 3.63 1du3H1 ASP 122 H -0.48 0.11 0.09 -0.55 8.40 7.57 1du3H1 ASP 122 HA -0.53 0.16 0.62 -0.75 4.63 4.13 1du3H1 ASP 122 HB2 -1.29 -0.00 0.03 -0.04 2.71 1.41 1du3H1 ASP 122 HB3 -0.35 0.03 0.03 -0.04 2.70 2.37 1du3H1 ILE 123 H -0.13 0.11 -0.16 -0.55 8.25 7.51 1du3H1 ILE 123 HA -0.06 0.29 0.19 -0.75 4.18 3.85 1du3H1 ILE 123 HB -0.03 0.05 -0.02 -0.04 1.89 1.84 1du3H1 ILE 123 HG12 -0.05 -0.02 -0.47 -0.04 1.49 0.91 1du3H1 ILE 123 HG13 -0.05 -0.01 -0.10 -0.04 1.21 1.00 1du3H1 ILE 123 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 1du3H1 ILE 123 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.77