============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 3 1.040 31.515 33.972 12.957 -99.200 -91.000 TRP6 3 1.020 31.584 33.728 10.610 -99.200 -91.000 PHE 5 1.000 22.619 28.462 16.872 -99.200 -91.000 TYR 11 0.840 30.698 17.803 19.897 -99.200 -91.000 TYR 21 0.840 18.517 20.972 12.316 -99.200 -91.000 TYR 24 0.840 13.141 23.074 9.247 -99.200 -91.000 TYR 27 0.840 10.131 33.544 13.658 -99.200 -91.000 PHE 45 1.000 8.471 32.876 18.386 -99.200 -91.000 HIS 47 0.900 19.313 31.084 18.565 -99.200 -91.000 TYR 51 0.840 21.144 34.849 19.492 -99.200 -91.000 TYR 64 0.840 29.028 31.292 22.476 -99.200 -91.000 TYR 66 0.840 31.859 26.689 21.770 -99.200 -91.000 PHE 96 1.000 18.190 23.850 15.816 -99.200 -91.000 TYR 103 0.840 15.259 19.027 8.760 -99.200 -91.000 TYR 107 0.840 7.505 23.366 7.076 -99.200 -91.000 TRP 108 1.040 17.639 22.522 3.498 -99.200 -91.000 TRP6 108 1.020 18.152 21.826 1.298 -99.200 -91.000 PHE 109 1.000 19.206 26.895 1.982 -99.200 -91.000 TYR 110 0.840 8.201 27.617 4.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u73B1 SER 1 HA -0.00 0.14 -0.16 -0.75 4.49 3.72 1u73B1 SER 1 HB2 0.25 -0.00 0.05 -0.04 3.95 4.20 1u73B1 SER 1 HB3 0.07 0.19 -0.31 -0.04 3.93 3.84 1u73B1 LEU 2 H -0.07 0.55 0.23 -0.55 8.37 8.53 1u73B1 LEU 2 HA 0.24 0.08 0.46 -0.75 4.35 4.38 1u73B1 LEU 2 HB2 -0.37 -0.00 0.14 -0.04 1.64 1.37 1u73B1 LEU 2 HB3 -0.08 -0.01 0.07 -0.04 1.64 1.57 1u73B1 LEU 2 HG 0.05 0.09 0.19 -0.04 1.64 1.93 1u73B1 LEU 2 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.86 1u73B1 LEU 2 HD23 0.27 0.01 0.01 -0.04 0.89 1.14 1u73B1 TRP 3 H -0.10 0.16 -0.27 -0.55 7.97 7.21 1u73B1 TRP 3 HA 0.06 0.08 0.38 -0.75 4.62 4.38 1u73B1 TRP 3 HB2 -0.01 0.01 0.00 -0.04 3.23 3.20 1u73B1 TRP 3 HB3 0.03 0.02 -0.00 -0.04 3.23 3.23 1u73B1 TRP 3 HD1 -0.01 0.07 0.04 -0.04 7.22 7.28 1u73B1 TRP 3 HE1 0.01 0.03 0.04 -0.04 10.20 10.24 1u73B1 TRP 3 HE3 0.04 -0.01 0.01 -0.04 7.59 7.58 1u73B1 TRP 3 HZ2 0.02 0.01 0.00 -0.04 7.44 7.43 1u73B1 TRP 3 HZ3 0.04 0.01 -0.02 -0.04 7.13 7.12 1u73B1 TRP 3 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 1u73B1 GLN 4 H 0.15 0.27 -0.25 -0.55 8.47 8.09 1u73B1 GLN 4 HA 0.12 0.02 0.44 -0.75 4.36 4.18 1u73B1 GLN 4 HB2 -0.35 0.32 0.08 -0.04 2.15 2.16 1u73B1 GLN 4 HB3 -0.47 -0.05 -0.02 -0.04 2.02 1.43 1u73B1 GLN 4 HG2 0.06 -0.03 0.00 -0.04 2.40 2.39 1u73B1 GLN 4 HG3 -0.02 -0.09 0.03 -0.04 2.39 2.27 1u73B1 GLN 4 HE21 -0.09 0.42 0.19 -0.04 6.97 7.46 1u73B1 GLN 4 HE22 0.17 -0.06 0.04 -0.04 7.69 7.81 1u73B1 PHE 5 H 0.26 0.54 -0.15 -0.55 8.34 8.44 1u73B1 PHE 5 HA 0.08 -0.00 0.35 -0.75 4.62 4.30 1u73B1 PHE 5 HB2 0.17 0.10 0.07 -0.04 3.15 3.46 1u73B1 PHE 5 HB3 0.07 0.12 0.17 -0.04 3.06 3.37 1u73B1 PHE 5 HD2 0.03 -0.02 0.03 -0.04 7.28 7.28 1u73B1 PHE 5 HE2 -0.22 0.09 0.01 -0.04 7.38 7.22 1u73B1 PHE 5 HZ -0.42 -0.01 -0.07 -0.04 7.32 6.78 1u73B1 GLY 6 H 0.14 0.57 -0.33 -0.55 8.43 8.27 1u73B1 GLY 6 HA2 -0.11 -0.03 0.38 -0.51 4.01 3.74 1u73B1 GLY 6 HA3 0.05 0.09 0.29 -0.51 4.01 3.94 1u73B1 LYS 7 H 0.15 0.37 -0.23 -0.55 8.42 8.16 1u73B1 LYS 7 HA 0.14 -0.01 0.38 -0.75 4.32 4.07 1u73B1 LYS 7 HB2 0.24 0.17 0.14 -0.04 1.87 2.37 1u73B1 LYS 7 HB3 0.23 -0.06 -0.02 -0.04 1.79 1.90 1u73B1 LYS 7 HG2 0.19 0.21 0.08 -0.04 1.46 1.90 1u73B1 LYS 7 HG3 0.22 -0.04 -0.01 -0.04 1.46 1.59 1u73B1 LYS 7 HD2 0.13 -0.02 0.00 -0.04 1.69 1.76 1u73B1 LYS 7 HD3 0.13 -0.03 -0.01 -0.04 1.68 1.74 1u73B1 LYS 7 HE2 0.13 0.01 -0.03 -0.04 2.99 3.06 1u73B1 LYS 7 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.01 1u73B1 MET 8 H 0.14 0.57 -0.22 -0.55 8.47 8.41 1u73B1 MET 8 HA 0.22 0.00 0.35 -0.75 4.52 4.34 1u73B1 MET 8 HB2 0.17 0.20 0.14 -0.04 2.15 2.62 1u73B1 MET 8 HB3 0.15 -0.05 -0.07 -0.04 2.03 2.02 1u73B1 MET 8 HG2 0.18 -0.06 -0.07 -0.04 2.63 2.64 1u73B1 MET 8 HG3 0.04 0.14 -0.06 -0.04 2.56 2.63 1u73B1 MET 8 HE3 -0.19 -0.01 -0.13 -0.04 2.10 1.73 1u73B1 ILE 9 H -0.02 0.58 -0.10 -0.55 8.25 8.16 1u73B1 ILE 9 HA 0.00 0.01 0.36 -0.75 4.18 3.79 1u73B1 ILE 9 HB -0.10 0.11 0.11 -0.04 1.89 1.97 1u73B1 ILE 9 HG12 -0.10 -0.05 -0.01 -0.04 1.49 1.30 1u73B1 ILE 9 HG13 -0.39 0.22 0.09 -0.04 1.21 1.09 1u73B1 ILE 9 HG23 -0.05 -0.03 -0.27 -0.04 0.93 0.53 1u73B1 ILE 9 HD13 -0.79 -0.02 -0.11 -0.04 0.88 -0.08 1u73B1 ASN 10 H 0.06 0.56 -0.17 -0.55 8.53 8.44 1u73B1 ASN 10 HA 0.05 0.24 0.43 -0.75 4.76 4.71 1u73B1 ASN 10 HB2 0.10 0.11 0.07 -0.04 2.88 3.12 1u73B1 ASN 10 HB3 0.08 -0.07 -0.10 -0.04 2.79 2.66 1u73B1 ASN 10 HD21 0.07 -0.07 -0.02 -0.04 7.03 6.98 1u73B1 ASN 10 HD22 0.09 0.02 -0.04 -0.04 7.74 7.77 1u73B1 TYR 11 H 0.22 0.48 -0.30 -0.55 8.29 8.14 1u73B1 TYR 11 HA 0.04 -0.02 0.39 -0.75 4.56 4.22 1u73B1 TYR 11 HB2 0.08 0.02 0.09 -0.04 3.06 3.21 1u73B1 TYR 11 HB3 0.08 0.12 0.14 -0.04 2.98 3.27 1u73B1 TYR 11 HD2 0.05 0.03 -0.14 -0.04 7.15 7.05 1u73B1 TYR 11 HE2 0.03 0.04 -0.21 -0.04 6.85 6.67 1u73B1 VAL 12 H 0.11 0.53 -0.07 -0.55 8.24 8.26 1u73B1 VAL 12 HA -0.13 0.13 0.66 -0.75 4.13 4.03 1u73B1 VAL 12 HB 0.03 0.00 0.06 -0.04 2.12 2.18 1u73B1 VAL 12 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1u73B1 VAL 12 HG23 0.15 0.03 -0.08 -0.04 0.95 1.00 1u73B1 MET 13 H -0.00 0.72 0.11 -0.55 8.47 8.75 1u73B1 MET 13 HA -0.03 0.17 0.81 -0.75 4.52 4.71 1u73B1 MET 13 HB2 -0.01 0.06 0.07 -0.04 2.15 2.23 1u73B1 MET 13 HB3 0.02 -0.08 0.10 -0.04 2.03 2.02 1u73B1 MET 13 HG2 -0.07 0.00 0.03 -0.04 2.63 2.55 1u73B1 MET 13 HG3 -0.36 -0.07 -0.02 -0.04 2.56 2.08 1u73B1 MET 13 HE3 0.02 0.01 -0.10 -0.04 2.10 1.98 1u73B1 GLY 15 H -0.02 0.36 -0.24 -0.55 8.43 7.98 1u73B1 GLY 15 HA2 -0.02 0.07 0.34 -0.51 4.01 3.90 1u73B1 GLY 15 HA3 -0.02 0.15 0.90 -0.51 4.01 4.52 1u73B1 GLU 16 H 0.00 0.18 0.16 -0.55 8.60 8.40 1u73B1 GLU 16 HA 0.04 0.09 0.39 -0.75 4.29 4.05 1u73B1 GLU 16 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 1u73B1 GLU 16 HB3 0.01 0.00 0.09 -0.04 1.99 2.05 1u73B1 GLU 16 HG2 0.03 0.00 -0.10 -0.04 2.34 2.23 1u73B1 GLU 16 HG3 0.04 -0.00 0.10 -0.04 2.34 2.44 1u73B1 SER 17 H -0.00 0.11 -0.46 -0.55 8.46 7.57 1u73B1 SER 17 HA 0.03 0.16 0.68 -0.75 4.49 4.61 1u73B1 SER 17 HB2 -0.05 0.00 0.03 -0.04 3.95 3.89 1u73B1 SER 17 HB3 -0.03 0.00 -0.01 -0.04 3.93 3.85 1u73B1 GLY 18 H 0.03 0.56 -0.36 -0.55 8.43 8.11 1u73B1 GLY 18 HA2 0.15 0.05 0.18 -0.51 4.01 3.88 1u73B1 GLY 18 HA3 0.06 0.17 0.07 -0.51 4.01 3.79 1u73B1 VAL 19 H 0.05 0.21 -0.17 -0.55 8.24 7.79 1u73B1 VAL 19 HA 0.01 0.02 0.38 -0.75 4.13 3.79 1u73B1 VAL 19 HB 0.07 0.02 0.04 -0.04 2.12 2.21 1u73B1 VAL 19 HG13 0.04 0.01 -0.14 -0.04 0.97 0.85 1u73B1 VAL 19 HG23 0.02 0.00 0.07 -0.04 0.95 0.99 1u73B1 LEU 20 H 0.11 0.17 -0.29 -0.55 8.37 7.82 1u73B1 LEU 20 HA 0.23 0.06 0.38 -0.75 4.35 4.26 1u73B1 LEU 20 HB2 0.18 -0.05 0.06 -0.04 1.64 1.79 1u73B1 LEU 20 HB3 0.17 0.13 0.05 -0.04 1.64 1.95 1u73B1 LEU 20 HG 0.60 0.02 -0.12 -0.04 1.64 2.10 1u73B1 LEU 20 HD13 0.43 -0.00 0.04 -0.04 0.93 1.35 1u73B1 LEU 20 HD23 0.22 -0.01 -0.02 -0.04 0.89 1.04 1u73B1 GLN 21 H 0.08 0.40 -0.25 -0.55 8.47 8.15 1u73B1 GLN 21 HA 0.23 0.12 0.63 -0.75 4.36 4.58 1u73B1 GLN 21 HB2 -0.37 0.04 -0.08 -0.04 2.15 1.69 1u73B1 GLN 21 HB3 -0.47 -0.07 -0.00 -0.04 2.02 1.44 1u73B1 GLN 21 HG2 -0.24 -0.05 -0.11 -0.04 2.40 1.95 1u73B1 GLN 21 HG3 -0.06 0.51 -0.09 -0.04 2.39 2.71 1u73B1 GLN 21 HE21 -0.23 0.01 -0.07 -0.04 6.97 6.64 1u73B1 GLN 21 HE22 -0.26 -0.00 -0.08 -0.04 7.69 7.31 1u73B1 TYR 22 H 0.09 0.48 -0.05 -0.55 8.29 8.26 1u73B1 TYR 22 HA -0.10 0.18 1.09 -0.75 4.56 4.98 1u73B1 TYR 22 HB2 -0.28 0.09 0.03 -0.04 3.06 2.85 1u73B1 TYR 22 HB3 -0.72 -0.01 -0.07 -0.04 2.98 2.14 1u73B1 TYR 22 HD2 -0.69 0.03 -0.03 -0.04 7.15 6.41 1u73B1 TYR 22 HE2 -0.27 -0.01 -0.07 -0.04 6.85 6.46 1u73B1 LEU 23 H 0.03 0.45 0.14 -0.55 8.37 8.44 1u73B1 LEU 23 HA 0.03 0.20 0.44 -0.75 4.35 4.26 1u73B1 LEU 23 HB2 -0.02 0.10 0.10 -0.04 1.64 1.78 1u73B1 LEU 23 HB3 -0.01 0.00 0.14 -0.04 1.64 1.73 1u73B1 LEU 23 HG -0.09 -0.08 0.08 -0.04 1.64 1.50 1u73B1 LEU 23 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.81 1u73B1 LEU 23 HD23 -0.11 0.02 -0.02 -0.04 0.89 0.73 1u73B1 SER 24 H -0.05 0.09 -0.84 -0.55 8.46 7.11 1u73B1 SER 24 HA -0.25 0.19 0.68 -0.75 4.49 4.36 1u73B1 SER 24 HB2 -1.53 -0.03 0.16 -0.04 3.95 2.50 1u73B1 SER 24 HB3 -0.69 0.01 -0.13 -0.04 3.93 3.08 1u73B1 TYR 25 H 0.08 0.35 -0.19 -0.55 8.29 7.98 1u73B1 TYR 25 HA -0.04 0.26 1.00 -0.75 4.56 5.02 1u73B1 TYR 25 HB2 -0.04 0.19 0.04 -0.04 3.06 3.21 1u73B1 TYR 25 HB3 -0.05 0.05 0.11 -0.04 2.98 3.05 1u73B1 TYR 25 HD2 -0.11 0.02 -0.20 -0.04 7.15 6.81 1u73B1 TYR 25 HE2 -0.68 -0.13 -0.08 -0.04 6.85 5.92 1u73B1 GLY 26 H -0.62 0.57 0.29 -0.55 8.43 8.12 1u73B1 GLY 26 HA2 -0.48 0.06 0.41 -0.51 4.01 3.49 1u73B1 GLY 26 HA3 -0.13 -0.20 0.45 -0.51 4.01 3.62 1u73B1 CYS 27 H 0.05 -0.06 0.23 -0.55 8.50 8.17 1u73B1 CYS 27 HA -0.01 0.26 0.84 -0.75 4.58 4.92 1u73B1 CYS 27 HB2 0.14 -0.08 -0.08 -0.04 2.97 2.90 1u73B1 CYS 27 HB3 -0.17 0.32 0.12 -0.04 2.97 3.19 1u73B1 TYR 28 H 0.22 -0.07 0.08 -0.55 8.29 7.97 1u73B1 TYR 28 HA 0.08 0.27 0.99 -0.75 4.56 5.14 1u73B1 TYR 28 HB2 0.16 -0.03 -0.06 -0.04 3.06 3.08 1u73B1 TYR 28 HB3 0.14 0.08 -0.23 -0.04 2.98 2.93 1u73B1 TYR 28 HD2 0.09 -0.15 -0.18 -0.04 7.15 6.87 1u73B1 TYR 28 HE2 0.10 0.05 -0.41 -0.04 6.85 6.56 1u73B1 CYS 29 H 0.17 0.26 0.06 -0.55 8.50 8.45 1u73B1 CYS 29 HA 0.21 0.03 0.44 -0.75 4.58 4.50 1u73B1 CYS 29 HB2 0.13 -0.02 0.12 -0.04 2.97 3.16 1u73B1 CYS 29 HB3 0.13 0.09 0.18 -0.04 2.97 3.33 1u73B1 GLY 30 H 0.05 -0.09 -0.75 -0.55 8.43 7.10 1u73B1 GLY 30 HA2 0.03 0.18 0.65 -0.51 4.01 4.36 1u73B1 GLY 30 HA3 0.00 -0.03 0.24 -0.51 4.01 3.71 1u73B1 LEU 31 H 0.01 0.17 0.10 -0.55 8.37 8.11 1u73B1 LEU 31 HA 0.06 0.26 0.88 -0.75 4.35 4.79 1u73B1 LEU 31 HB2 0.04 -0.04 0.03 -0.04 1.64 1.62 1u73B1 LEU 31 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 1u73B1 LEU 31 HG 0.09 0.09 -0.28 -0.04 1.64 1.49 1u73B1 LEU 31 HD13 0.15 -0.02 -0.03 -0.04 0.93 0.98 1u73B1 LEU 31 HD23 -0.01 0.03 0.06 -0.04 0.89 0.94 1u73B1 GLY 32 H 0.04 0.14 0.13 -0.55 8.43 8.20 1u73B1 GLY 32 HA2 0.03 0.03 0.34 -0.51 4.01 3.89 1u73B1 GLY 32 HA3 0.01 0.02 0.42 -0.51 4.01 3.95 1u73B1 GLY 33 H 0.02 -0.01 -0.12 -0.55 8.43 7.77 1u73B1 GLY 33 HA2 -0.28 0.10 0.43 -0.51 4.01 3.75 1u73B1 GLY 33 HA3 -0.76 0.03 0.28 -0.51 4.01 3.05 1u73B1 GLN 34 H -0.32 0.25 0.26 -0.55 8.47 8.10 1u73B1 GLN 34 HA -0.01 0.10 0.84 -0.75 4.36 4.54 1u73B1 GLN 34 HB2 -0.02 -0.06 0.15 -0.04 2.15 2.18 1u73B1 GLN 34 HB3 -0.05 0.01 -0.01 -0.04 2.02 1.93 1u73B1 GLN 34 HG2 -0.10 -0.07 0.08 -0.04 2.40 2.27 1u73B1 GLN 34 HG3 -0.06 0.43 -0.18 -0.04 2.39 2.54 1u73B1 GLN 34 HE21 -0.03 -0.11 -0.15 -0.04 6.97 6.63 1u73B1 GLN 34 HE22 -0.04 0.10 -0.27 -0.04 7.69 7.44 1u73B1 GLY 35 H 0.07 0.04 0.14 -0.55 8.43 8.13 1u73B1 GLY 35 HA2 0.06 0.19 0.04 -0.51 4.01 3.79 1u73B1 GLY 35 HA3 0.05 0.12 0.57 -0.51 4.01 4.24 1u73B1 GLN 36 H 0.08 0.15 0.10 -0.55 8.47 8.25 1u73B1 GLN 36 HA 0.03 0.15 0.81 -0.75 4.36 4.60 1u73B1 GLN 36 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 1u73B1 GLN 36 HB3 -0.03 0.06 -0.00 -0.04 2.02 2.01 1u73B1 GLN 36 HG2 0.03 -0.03 -0.14 -0.04 2.40 2.22 1u73B1 GLN 36 HG3 0.01 -0.03 -0.04 -0.04 2.39 2.28 1u73B1 GLN 36 HE21 -0.00 -0.08 -0.18 -0.04 6.97 6.67 1u73B1 GLN 36 HE22 0.02 0.51 -0.11 -0.04 7.69 8.08 1u73B1 PRO 37 HA 0.09 -0.11 0.39 -0.51 4.44 4.30 1u73B1 PRO 37 HB2 -0.19 0.04 -0.01 -0.04 2.28 2.09 1u73B1 PRO 37 HB3 -0.12 -0.07 -0.12 -0.04 2.02 1.68 1u73B1 PRO 37 HG2 -0.88 0.06 0.02 -0.04 2.03 1.19 1u73B1 PRO 37 HG3 -0.59 0.06 -0.04 -0.04 2.03 1.42 1u73B1 PRO 37 HD2 -0.28 0.10 0.18 -0.04 3.68 3.64 1u73B1 PRO 37 HD3 -0.23 0.26 0.21 -0.04 3.65 3.85 1u73B1 THR 38 H -0.15 -0.08 0.23 -0.55 8.28 7.73 1u73B1 THR 38 HA -0.28 0.24 0.51 -0.75 4.39 4.10 1u73B1 THR 38 HB -1.91 0.05 0.07 -0.04 4.32 2.49 1u73B1 THR 38 HG23 -0.54 0.02 0.07 -0.04 1.22 0.73 1u73B1 ASP 39 H -0.15 -0.01 0.02 -0.55 8.40 7.71 1u73B1 ASP 39 HA -0.07 0.26 0.43 -0.75 4.63 4.49 1u73B1 ASP 39 HB2 0.02 -0.06 0.21 -0.04 2.71 2.84 1u73B1 ASP 39 HB3 -0.10 0.28 -0.12 -0.04 2.70 2.71 1u73B1 ALA 40 H 0.03 0.26 0.13 -0.55 8.40 8.28 1u73B1 ALA 40 HA 0.03 0.12 0.40 -0.75 4.34 4.13 1u73B1 ALA 40 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 1u73B1 THR 41 H 0.09 0.15 -0.10 -0.55 8.28 7.86 1u73B1 THR 41 HA 0.19 0.18 0.37 -0.75 4.39 4.37 1u73B1 THR 41 HB -0.06 -0.08 0.02 -0.04 4.32 4.15 1u73B1 THR 41 HG23 -0.18 0.02 -0.14 -0.04 1.22 0.88 1u73B1 ASP 42 H 0.15 0.04 -0.30 -0.55 8.40 7.74 1u73B1 ASP 42 HA 0.25 0.13 0.39 -0.75 4.63 4.64 1u73B1 ASP 42 HB2 0.04 0.04 0.15 -0.04 2.71 2.89 1u73B1 ASP 42 HB3 0.00 0.03 0.13 -0.04 2.70 2.82 1u73B1 ARG 43 H 0.07 0.40 -0.35 -0.55 8.46 8.03 1u73B1 ARG 43 HA 0.04 0.00 0.41 -0.75 4.34 4.04 1u73B1 ARG 43 HB2 -0.02 0.02 0.06 -0.04 1.90 1.92 1u73B1 ARG 43 HB3 0.04 0.29 0.22 -0.04 1.80 2.31 1u73B1 ARG 43 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 1u73B1 ARG 43 HG3 0.05 -0.02 -0.17 -0.04 1.67 1.50 1u73B1 ARG 43 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.18 1u73B1 ARG 43 HD3 -0.00 -0.07 0.06 -0.04 3.22 3.16 1u73B1 CYS 44 H 0.16 0.38 -0.34 -0.55 8.50 8.15 1u73B1 CYS 44 HA 0.05 0.03 0.39 -0.75 4.58 4.30 1u73B1 CYS 44 HB2 0.37 0.22 0.12 -0.04 2.97 3.65 1u73B1 CYS 44 HB3 -0.10 0.01 0.02 -0.04 2.97 2.86 1u73B1 CYS 45 H 0.26 0.28 -0.31 -0.55 8.50 8.18 1u73B1 CYS 45 HA 0.17 0.08 0.50 -0.75 4.58 4.57 1u73B1 CYS 45 HB2 0.29 -0.01 -0.07 -0.04 2.97 3.13 1u73B1 CYS 45 HB3 0.25 0.26 -0.38 -0.04 2.97 3.06 1u73B1 PHE 46 H 0.20 0.33 -0.21 -0.55 8.34 8.11 1u73B1 PHE 46 HA -0.27 0.06 0.38 -0.75 4.62 4.04 1u73B1 PHE 46 HB2 -0.39 -0.04 0.07 -0.04 3.15 2.75 1u73B1 PHE 46 HB3 -0.15 0.12 0.18 -0.04 3.06 3.17 1u73B1 PHE 46 HD2 -0.95 -0.01 -0.10 -0.04 7.28 6.18 1u73B1 PHE 46 HE2 -0.17 0.12 -0.07 -0.04 7.38 7.21 1u73B1 PHE 46 HZ -0.09 0.22 -0.59 -0.04 7.32 6.81 1u73B1 VAL 47 H 0.11 0.58 -0.11 -0.55 8.24 8.28 1u73B1 VAL 47 HA -0.12 -0.00 0.39 -0.75 4.13 3.65 1u73B1 VAL 47 HB 0.03 0.16 0.13 -0.04 2.12 2.40 1u73B1 VAL 47 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 1u73B1 VAL 47 HG23 0.08 0.01 0.03 -0.04 0.95 1.04 1u73B1 HIS 48 H 0.05 0.35 -0.39 -0.55 8.41 7.88 1u73B1 HIS 48 HA -0.19 -0.00 0.40 -0.75 4.63 4.09 1u73B1 HIS 48 HB2 -0.13 0.09 0.17 -0.04 3.26 3.35 1u73B1 HIS 48 HB3 -0.12 0.20 0.21 -0.04 3.20 3.45 1u73B1 HIS 48 HD2 -0.39 0.22 -0.15 -0.04 6.97 6.61 1u73B1 HIS 48 HE1 -0.91 -0.02 -0.07 -0.04 7.75 6.71 1u73B1 ASP 49 H -0.08 0.64 -0.16 -0.55 8.40 8.24 1u73B1 ASP 49 HA -0.22 -0.01 0.45 -0.75 4.63 4.10 1u73B1 ASP 49 HB2 -0.18 0.21 0.25 -0.04 2.71 2.96 1u73B1 ASP 49 HB3 -0.08 -0.07 0.01 -0.04 2.70 2.52 1u73B1 CYS 50 H -0.32 0.53 -0.10 -0.55 8.50 8.07 1u73B1 CYS 50 HA -0.16 0.00 0.44 -0.75 4.58 4.11 1u73B1 CYS 50 HB2 -0.22 0.12 0.15 -0.04 2.97 2.98 1u73B1 CYS 50 HB3 -0.16 -0.07 0.04 -0.04 2.97 2.74 1u73B1 CYS 51 H -0.15 0.68 -0.17 -0.55 8.50 8.31 1u73B1 CYS 51 HA -0.06 -0.01 0.44 -0.75 4.58 4.19 1u73B1 CYS 51 HB2 -0.09 0.07 0.12 -0.04 2.97 3.03 1u73B1 CYS 51 HB3 -0.15 0.14 0.19 -0.04 2.97 3.11 1u73B1 TYR 52 H -0.07 0.60 -0.13 -0.55 8.29 8.14 1u73B1 TYR 52 HA -0.17 -0.04 0.44 -0.75 4.56 4.04 1u73B1 TYR 52 HB2 -0.22 0.19 0.27 -0.04 3.06 3.26 1u73B1 TYR 52 HB3 -0.13 -0.08 0.02 -0.04 2.98 2.74 1u73B1 TYR 52 HD2 -0.26 -0.05 -0.03 -0.04 7.15 6.78 1u73B1 TYR 52 HE2 -0.20 -0.04 -0.12 -0.04 6.85 6.46 1u73B1 GLY 53 H -0.02 0.37 -0.31 -0.55 8.43 7.92 1u73B1 GLY 53 HA2 -0.01 -0.01 0.44 -0.51 4.01 3.92 1u73B1 GLY 53 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.79 1u73B1 LYS 57 H -0.04 0.38 -0.35 -0.55 8.42 7.86 1u73B1 LYS 57 HA -0.03 0.07 0.63 -0.75 4.32 4.24 1u73B1 LYS 57 HB2 -0.04 0.11 0.11 -0.04 1.87 2.01 1u73B1 LYS 57 HB3 -0.03 -0.10 0.13 -0.04 1.79 1.75 1u73B1 LYS 57 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.33 1u73B1 LYS 57 HG3 -0.05 0.18 0.01 -0.04 1.46 1.57 1u73B1 LYS 57 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1u73B1 LYS 57 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 1u73B1 LYS 57 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1u73B1 LYS 57 HE3 -0.05 0.02 -0.07 -0.04 2.99 2.86 1u73B1 VAL 58 H -0.05 0.38 -0.39 -0.55 8.24 7.62 1u73B1 VAL 58 HA -0.06 -0.00 0.62 -0.75 4.13 3.93 1u73B1 VAL 58 HB -0.13 0.20 0.20 -0.04 2.12 2.35 1u73B1 VAL 58 HG13 -0.10 -0.05 -0.22 -0.04 0.97 0.56 1u73B1 VAL 58 HG23 -0.11 0.02 -0.06 -0.04 0.95 0.76 1u73B1 THR 59 H -0.04 0.19 0.22 -0.55 8.28 8.10 1u73B1 THR 59 HA -0.03 0.21 1.00 -0.75 4.39 4.81 1u73B1 THR 59 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 1u73B1 THR 59 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1u73B1 GLY 60 H -0.03 0.22 0.13 -0.55 8.43 8.20 1u73B1 GLY 60 HA2 -0.02 0.01 0.36 -0.51 4.01 3.86 1u73B1 GLY 60 HA3 -0.02 0.18 0.89 -0.51 4.01 4.56 1u73B1 CYS 61 H -0.04 0.27 -0.21 -0.55 8.50 7.97 1u73B1 CYS 61 HA -0.02 0.15 0.64 -0.75 4.58 4.59 1u73B1 CYS 61 HB2 -0.02 -0.05 0.01 -0.04 2.97 2.86 1u73B1 CYS 61 HB3 -0.02 0.04 -0.20 -0.04 2.97 2.75 1u73B1 ASP 67 H -0.03 0.13 0.11 -0.55 8.40 8.06 1u73B1 ASP 67 HA -0.07 0.31 0.83 -0.75 4.63 4.95 1u73B1 ASP 67 HB2 -0.02 0.09 0.08 -0.04 2.71 2.82 1u73B1 ASP 67 HB3 -0.02 -0.18 0.25 -0.04 2.70 2.71 1u73B1 PRO 68 HA -0.35 0.11 0.40 -0.51 4.44 4.09 1u73B1 PRO 68 HB2 -1.42 0.02 0.01 -0.04 2.28 0.85 1u73B1 PRO 68 HB3 -1.33 0.05 0.11 -0.04 2.02 0.81 1u73B1 PRO 68 HG2 -0.29 0.21 0.16 -0.04 2.03 2.07 1u73B1 PRO 68 HG3 -0.30 0.06 0.08 -0.04 2.03 1.83 1u73B1 PRO 68 HD2 -0.15 0.02 0.24 -0.04 3.68 3.75 1u73B1 PRO 68 HD3 -0.13 0.35 0.39 -0.04 3.65 4.23 1u73B1 LYS 69 H -0.12 0.03 -0.19 -0.55 8.42 7.59 1u73B1 LYS 69 HA 0.07 0.16 0.60 -0.75 4.32 4.39 1u73B1 LYS 69 HB2 0.07 0.06 0.05 -0.04 1.87 2.01 1u73B1 LYS 69 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.78 1u73B1 LYS 69 HG2 -0.01 -0.01 -0.28 -0.04 1.46 1.12 1u73B1 LYS 69 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1u73B1 LYS 69 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1u73B1 LYS 69 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 1u73B1 LYS 69 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1u73B1 LYS 69 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.91 1u73B1 ILE 70 H -0.02 -0.06 -0.11 -0.55 8.25 7.51 1u73B1 ILE 70 HA 0.07 0.17 0.92 -0.75 4.18 4.58 1u73B1 ILE 70 HB 0.02 -0.05 0.08 -0.04 1.89 1.90 1u73B1 ILE 70 HG12 0.02 -0.09 -0.08 -0.04 1.49 1.29 1u73B1 ILE 70 HG13 0.04 0.03 -0.02 -0.04 1.21 1.22 1u73B1 ILE 70 HG23 0.08 0.00 -0.12 -0.04 0.93 0.86 1u73B1 ILE 70 HD13 0.07 0.04 -0.11 -0.04 0.88 0.84 1u73B1 ASP 71 H -0.01 0.21 0.14 -0.55 8.40 8.18 1u73B1 ASP 71 HA 0.01 -0.03 0.47 -0.75 4.63 4.34 1u73B1 ASP 71 HB2 -0.02 0.23 0.12 -0.04 2.71 3.00 1u73B1 ASP 71 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 1u73B1 SER 72 H -0.00 0.04 0.23 -0.55 8.46 8.18 1u73B1 SER 72 HA -0.20 0.26 0.77 -0.75 4.49 4.56 1u73B1 SER 72 HB2 -0.01 -0.07 0.12 -0.04 3.95 3.95 1u73B1 SER 72 HB3 -0.05 0.05 0.09 -0.04 3.93 3.98 1u73B1 TYR 73 H -0.58 0.20 0.16 -0.55 8.29 7.53 1u73B1 TYR 73 HA 0.04 0.12 0.88 -0.75 4.56 4.85 1u73B1 TYR 73 HB2 0.03 -0.04 0.04 -0.04 3.06 3.05 1u73B1 TYR 73 HB3 -0.00 0.05 -0.07 -0.04 2.98 2.92 1u73B1 TYR 73 HD2 0.03 -0.02 -0.38 -0.04 7.15 6.74 1u73B1 TYR 73 HE2 -0.49 0.02 -0.18 -0.04 6.85 6.16 1u73B1 THR 74 H 0.25 0.19 0.08 -0.55 8.28 8.26 1u73B1 THR 74 HA 0.24 0.20 0.85 -0.75 4.39 4.92 1u73B1 THR 74 HB 0.10 -0.03 -0.25 -0.04 4.32 4.11 1u73B1 THR 74 HG23 0.06 0.02 -0.14 -0.04 1.22 1.11 1u73B1 TYR 75 H 0.22 0.35 0.22 -0.55 8.29 8.52 1u73B1 TYR 75 HA 0.03 0.18 0.67 -0.75 4.56 4.69 1u73B1 TYR 75 HB2 0.04 0.10 0.06 -0.04 3.06 3.22 1u73B1 TYR 75 HB3 0.11 -0.02 -0.34 -0.04 2.98 2.70 1u73B1 TYR 75 HD2 0.17 0.00 -0.18 -0.04 7.15 7.10 1u73B1 TYR 75 HE2 0.06 0.00 -0.12 -0.04 6.85 6.75 1u73B1 SER 76 H 0.03 0.52 0.33 -0.55 8.46 8.79 1u73B1 SER 76 HA -0.44 0.13 0.74 -0.75 4.49 4.17 1u73B1 SER 76 HB2 -0.13 0.03 -0.01 -0.04 3.95 3.79 1u73B1 SER 76 HB3 -0.12 0.04 -0.16 -0.04 3.93 3.64 1u73B1 LYS 77 H -0.30 0.22 0.13 -0.55 8.42 7.91 1u73B1 LYS 77 HA -0.30 0.27 0.93 -0.75 4.32 4.47 1u73B1 LYS 77 HB2 -0.55 -0.04 0.17 -0.04 1.87 1.41 1u73B1 LYS 77 HB3 -2.06 0.03 0.00 -0.04 1.79 -0.28 1u73B1 LYS 77 HG2 -0.23 0.06 -0.08 -0.04 1.46 1.16 1u73B1 LYS 77 HG3 -0.10 -0.09 -0.24 -0.04 1.46 0.99 1u73B1 LYS 77 HD2 -0.26 0.02 -0.05 -0.04 1.69 1.36 1u73B1 LYS 77 HD3 0.12 0.03 -0.26 -0.04 1.68 1.53 1u73B1 LYS 77 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.85 1u73B1 LYS 77 HE3 -0.21 -0.03 0.01 -0.04 2.99 2.72 1u73B1 LYS 78 H -0.00 0.74 0.18 -0.55 8.42 8.79 1u73B1 LYS 78 HA 0.06 0.08 0.72 -0.75 4.32 4.42 1u73B1 LYS 78 HB2 -0.03 0.04 -0.28 -0.04 1.87 1.56 1u73B1 LYS 78 HB3 0.01 0.01 -0.12 -0.04 1.79 1.65 1u73B1 LYS 78 HG2 0.03 0.03 -0.23 -0.04 1.46 1.25 1u73B1 LYS 78 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1u73B1 LYS 78 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 1u73B1 LYS 78 HD3 0.00 0.00 -0.10 -0.04 1.68 1.55 1u73B1 LYS 78 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1u73B1 LYS 78 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1u73B1 ASN 79 H 0.12 0.17 0.13 -0.55 8.53 8.40 1u73B1 ASN 79 HA 0.07 0.05 0.35 -0.75 4.76 4.47 1u73B1 ASN 79 HB2 0.05 0.09 -0.17 -0.04 2.88 2.81 1u73B1 ASN 79 HB3 0.04 0.04 0.21 -0.04 2.79 3.05 1u73B1 ASN 79 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 1u73B1 ASN 79 HD22 0.02 0.03 -0.04 -0.04 7.74 7.72 1u73B1 GLY 80 H 0.26 0.04 -0.29 -0.55 8.43 7.89 1u73B1 GLY 80 HA2 -0.20 0.05 0.25 -0.51 4.01 3.60 1u73B1 GLY 80 HA3 -0.02 0.08 0.41 -0.51 4.01 3.97 1u73B1 ASP 81 H 0.19 0.58 -0.47 -0.55 8.40 8.15 1u73B1 ASP 81 HA 0.12 0.20 0.94 -0.75 4.63 5.13 1u73B1 ASP 81 HB2 0.07 -0.01 -0.06 -0.04 2.71 2.67 1u73B1 ASP 81 HB3 0.06 -0.05 0.09 -0.04 2.70 2.76 1u73B1 VAL 82 H 0.09 0.22 0.17 -0.55 8.24 8.17 1u73B1 VAL 82 HA 0.09 0.28 1.08 -0.75 4.13 4.83 1u73B1 VAL 82 HB 0.09 -0.02 0.12 -0.04 2.12 2.27 1u73B1 VAL 82 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.89 1u73B1 VAL 82 HG23 0.19 -0.00 -0.14 -0.04 0.95 0.95 1u73B1 VAL 83 H 0.06 0.50 0.28 -0.55 8.24 8.54 1u73B1 VAL 83 HA 0.03 0.20 1.04 -0.75 4.13 4.64 1u73B1 VAL 83 HB 0.01 -0.07 0.04 -0.04 2.12 2.06 1u73B1 VAL 83 HG13 0.01 0.04 -0.09 -0.04 0.97 0.89 1u73B1 VAL 83 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 1u73B1 CYS 84 H 0.01 0.18 0.16 -0.55 8.50 8.30 1u73B1 CYS 84 HA 0.05 0.15 0.92 -0.75 4.58 4.95 1u73B1 CYS 84 HB2 -0.04 -0.01 0.08 -0.04 2.97 2.95 1u73B1 CYS 84 HB3 -0.07 0.08 0.07 -0.04 2.97 3.00 1u73B1 GLY 85 H 0.05 0.62 0.24 -0.55 8.43 8.79 1u73B1 GLY 85 HA2 0.01 0.17 0.61 -0.51 4.01 4.28 1u73B1 GLY 85 HA3 0.03 -0.06 0.27 -0.51 4.01 3.74 1u73B1 GLY 86 H 0.03 0.12 0.10 -0.55 8.43 8.13 1u73B1 GLY 86 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 1u73B1 GLY 86 HA3 0.05 0.13 0.86 -0.51 4.01 4.55 1u73B1 ASP 87 H 0.03 0.06 0.19 -0.55 8.40 8.13 1u73B1 ASP 87 HA 0.01 0.27 0.89 -0.75 4.63 5.04 1u73B1 ASP 87 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 1u73B1 ASP 87 HB3 0.01 0.04 0.09 -0.04 2.70 2.81 1u73B1 ASP 88 H 0.02 -0.01 0.10 -0.55 8.40 7.96 1u73B1 ASP 88 HA 0.01 0.28 0.81 -0.75 4.63 4.98 1u73B1 ASP 88 HB2 0.02 0.07 0.11 -0.04 2.71 2.86 1u73B1 ASP 88 HB3 0.02 -0.06 0.21 -0.04 2.70 2.84 1u73B1 PRO 90 HA -0.01 0.10 0.34 -0.51 4.44 4.36 1u73B1 PRO 90 HB2 -0.01 0.03 0.06 -0.04 2.28 2.32 1u73B1 PRO 90 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1u73B1 PRO 90 HG2 -0.01 0.07 0.10 -0.04 2.03 2.15 1u73B1 PRO 90 HG3 -0.00 0.09 0.05 -0.04 2.03 2.12 1u73B1 PRO 90 HD2 -0.00 0.06 0.25 -0.04 3.68 3.94 1u73B1 PRO 90 HD3 0.00 0.42 0.39 -0.04 3.65 4.42 1u73B1 CYS 91 H -0.01 0.12 -0.20 -0.55 8.50 7.87 1u73B1 CYS 91 HA -0.03 0.16 0.42 -0.75 4.58 4.38 1u73B1 CYS 91 HB2 -0.02 0.06 0.05 -0.04 2.97 3.02 1u73B1 CYS 91 HB3 -0.01 -0.05 -0.06 -0.04 2.97 2.81 1u73B1 LYS 92 H 0.01 0.09 -0.19 -0.55 8.42 7.78 1u73B1 LYS 92 HA 0.03 0.11 0.39 -0.75 4.32 4.10 1u73B1 LYS 92 HB2 0.06 0.01 0.14 -0.04 1.87 2.03 1u73B1 LYS 92 HB3 0.13 0.04 0.02 -0.04 1.79 1.94 1u73B1 LYS 92 HG2 0.03 0.01 -0.08 -0.04 1.46 1.38 1u73B1 LYS 92 HG3 0.02 -0.10 0.02 -0.04 1.46 1.36 1u73B1 LYS 92 HD2 0.04 -0.10 0.08 -0.04 1.69 1.67 1u73B1 LYS 92 HD3 0.05 0.46 0.12 -0.04 1.68 2.27 1u73B1 LYS 92 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 1u73B1 LYS 92 HE3 0.01 -0.04 0.02 -0.04 2.99 2.95 1u73B1 LYS 93 H -0.00 0.45 -0.19 -0.55 8.42 8.12 1u73B1 LYS 93 HA -0.06 0.05 0.44 -0.75 4.32 4.00 1u73B1 LYS 93 HB2 -0.01 0.05 -0.03 -0.04 1.87 1.84 1u73B1 LYS 93 HB3 -0.03 0.07 -0.01 -0.04 1.79 1.78 1u73B1 LYS 93 HG2 -0.05 -0.06 -0.11 -0.04 1.46 1.20 1u73B1 LYS 93 HG3 -0.03 0.04 -0.00 -0.04 1.46 1.42 1u73B1 LYS 93 HD2 -0.01 0.04 -0.22 -0.04 1.69 1.46 1u73B1 LYS 93 HD3 -0.02 -0.02 -0.12 -0.04 1.68 1.48 1u73B1 LYS 93 HE2 -0.01 0.03 -0.32 -0.04 2.99 2.65 1u73B1 LYS 93 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1u73B1 GLN 94 H -0.04 0.39 -0.36 -0.55 8.47 7.90 1u73B1 GLN 94 HA -0.06 0.01 0.38 -0.75 4.36 3.93 1u73B1 GLN 94 HB2 -0.06 0.19 0.14 -0.04 2.15 2.38 1u73B1 GLN 94 HB3 -0.06 -0.01 -0.01 -0.04 2.02 1.91 1u73B1 GLN 94 HG2 -0.04 -0.07 0.03 -0.04 2.40 2.29 1u73B1 GLN 94 HG3 -0.03 0.40 0.14 -0.04 2.39 2.86 1u73B1 GLN 94 HE21 -0.03 0.02 0.01 -0.04 6.97 6.94 1u73B1 GLN 94 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.59 1u73B1 ILE 95 H -0.07 0.31 -0.31 -0.55 8.25 7.63 1u73B1 ILE 95 HA -0.15 0.05 0.40 -0.75 4.18 3.72 1u73B1 ILE 95 HB 0.10 0.11 0.10 -0.04 1.89 2.16 1u73B1 ILE 95 HG12 -0.21 -0.03 -0.07 -0.04 1.49 1.15 1u73B1 ILE 95 HG13 -0.07 0.23 0.05 -0.04 1.21 1.38 1u73B1 ILE 95 HG23 -0.07 0.01 -0.06 -0.04 0.93 0.76 1u73B1 ILE 95 HD13 -0.05 -0.03 -0.29 -0.04 0.88 0.47 1u73B1 CYS 96 H -0.27 0.49 -0.11 -0.55 8.50 8.06 1u73B1 CYS 96 HA -0.94 0.01 0.33 -0.75 4.58 3.22 1u73B1 CYS 96 HB2 -1.20 -0.01 0.08 -0.04 2.97 1.79 1u73B1 CYS 96 HB3 -0.36 0.17 0.15 -0.04 2.97 2.89 1u73B1 GLU 97 H -0.16 0.51 -0.31 -0.55 8.60 8.10 1u73B1 GLU 97 HA -0.09 -0.03 0.45 -0.75 4.29 3.87 1u73B1 GLU 97 HB2 -0.07 0.17 0.14 -0.04 2.09 2.29 1u73B1 GLU 97 HB3 -0.06 -0.05 -0.00 -0.04 1.99 1.84 1u73B1 GLU 97 HG2 -0.08 0.21 0.02 -0.04 2.34 2.45 1u73B1 GLU 97 HG3 -0.05 -0.03 -0.03 -0.04 2.34 2.19 1u73B1 CYS 98 H -0.07 0.52 -0.16 -0.55 8.50 8.24 1u73B1 CYS 98 HA -0.05 -0.01 0.40 -0.75 4.58 4.18 1u73B1 CYS 98 HB2 0.05 0.20 0.17 -0.04 2.97 3.35 1u73B1 CYS 98 HB3 -0.14 -0.04 0.01 -0.04 2.97 2.77 1u73B1 ASP 99 H -0.06 0.49 -0.21 -0.55 8.40 8.07 1u73B1 ASP 99 HA -0.26 0.04 0.45 -0.75 4.63 4.10 1u73B1 ASP 99 HB2 -0.07 0.10 0.12 -0.04 2.71 2.81 1u73B1 ASP 99 HB3 0.16 -0.09 -0.05 -0.04 2.70 2.68 1u73B1 ARG 100 H -0.06 0.66 -0.02 -0.55 8.46 8.48 1u73B1 ARG 100 HA 0.04 -0.01 0.44 -0.75 4.34 4.06 1u73B1 ARG 100 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 1u73B1 ARG 100 HB3 -0.02 0.01 0.05 -0.04 1.80 1.80 1u73B1 ARG 100 HG2 -0.06 0.10 0.18 -0.04 1.67 1.84 1u73B1 ARG 100 HG3 -0.03 0.02 -0.09 -0.04 1.67 1.53 1u73B1 ARG 100 HD2 -0.02 -0.09 -0.06 -0.04 3.22 3.01 1u73B1 ARG 100 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.14 1u73B1 VAL 101 H -0.04 0.57 -0.20 -0.55 8.24 8.02 1u73B1 VAL 101 HA -0.05 0.00 0.43 -0.75 4.13 3.76 1u73B1 VAL 101 HB -0.04 0.15 0.13 -0.04 2.12 2.32 1u73B1 VAL 101 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1u73B1 VAL 101 HG23 -0.04 0.02 0.05 -0.04 0.95 0.94 1u73B1 ALA 102 H -0.07 0.47 -0.22 -0.55 8.40 8.04 1u73B1 ALA 102 HA -0.27 0.02 0.45 -0.75 4.34 3.79 1u73B1 ALA 102 HB3 -0.21 0.03 0.09 -0.04 1.41 1.28 1u73B1 THR 103 H -0.08 0.50 -0.15 -0.55 8.28 8.00 1u73B1 THR 103 HA -0.59 0.05 0.44 -0.75 4.39 3.54 1u73B1 THR 103 HB -0.00 -0.07 -0.01 -0.04 4.32 4.19 1u73B1 THR 103 HG23 0.18 0.07 0.05 -0.04 1.22 1.48 1u73B1 THR 104 H -0.10 0.54 -0.10 -0.55 8.28 8.08 1u73B1 THR 104 HA -0.04 0.06 0.53 -0.75 4.39 4.19 1u73B1 THR 104 HB -0.02 -0.04 0.09 -0.04 4.32 4.30 1u73B1 THR 104 HG23 0.00 0.02 0.07 -0.04 1.22 1.27 1u73B1 CYS 105 H -0.20 0.37 -0.46 -0.55 8.50 7.67 1u73B1 CYS 105 HA -0.04 0.00 0.42 -0.75 4.58 4.22 1u73B1 CYS 105 HB2 -0.11 0.17 0.15 -0.04 2.97 3.14 1u73B1 CYS 105 HB3 -0.27 0.22 0.18 -0.04 2.97 3.06 1u73B1 PHE 106 H -0.31 0.39 -0.25 -0.55 8.34 7.61 1u73B1 PHE 106 HA -0.07 -0.04 0.35 -0.75 4.62 4.10 1u73B1 PHE 106 HB2 -0.38 0.24 0.16 -0.04 3.15 3.12 1u73B1 PHE 106 HB3 -0.86 -0.07 -0.03 -0.04 3.06 2.06 1u73B1 PHE 106 HD2 -0.27 -0.06 -0.01 -0.04 7.28 6.90 1u73B1 PHE 106 HE2 -0.12 -0.03 -0.08 -0.04 7.38 7.11 1u73B1 PHE 106 HZ 0.04 0.03 -0.10 -0.04 7.32 7.25 1u73B1 ARG 107 H 0.01 0.38 -0.22 -0.55 8.46 8.08 1u73B1 ARG 107 HA 0.02 0.01 0.39 -0.75 4.34 4.01 1u73B1 ARG 107 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 1u73B1 ARG 107 HB3 -0.01 0.14 0.18 -0.04 1.80 2.08 1u73B1 ARG 107 HG2 0.00 -0.03 -0.15 -0.04 1.67 1.45 1u73B1 ARG 107 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.66 1u73B1 ARG 107 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 1u73B1 ARG 107 HD3 -0.01 0.05 0.03 -0.04 3.22 3.24 1u73B1 ASP 108 H 0.02 0.54 -0.20 -0.55 8.40 8.21 1u73B1 ASP 108 HA 0.02 0.01 0.36 -0.75 4.63 4.27 1u73B1 ASP 108 HB2 0.02 0.11 0.10 -0.04 2.71 2.90 1u73B1 ASP 108 HB3 0.02 -0.08 0.06 -0.04 2.70 2.65 1u73B1 ASN 109 H 0.08 0.44 -0.43 -0.55 8.53 8.08 1u73B1 ASN 109 HA 0.06 0.17 0.94 -0.75 4.76 5.18 1u73B1 ASN 109 HB2 0.13 0.11 0.01 -0.04 2.88 3.09 1u73B1 ASN 109 HB3 0.09 -0.21 0.12 -0.04 2.79 2.75 1u73B1 ASN 109 HD21 0.05 -0.04 -0.08 -0.04 7.03 6.91 1u73B1 ASN 109 HD22 0.08 0.41 -0.03 -0.04 7.74 8.16 1u73B1 LYS 110 H 0.07 0.52 -0.21 -0.55 8.42 8.25 1u73B1 LYS 110 HA 0.15 -0.00 0.38 -0.75 4.32 4.09 1u73B1 LYS 110 HB2 0.03 -0.06 0.10 -0.04 1.87 1.90 1u73B1 LYS 110 HB3 0.06 0.09 0.16 -0.04 1.79 2.05 1u73B1 LYS 110 HG2 0.03 0.15 0.11 -0.04 1.46 1.71 1u73B1 LYS 110 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.28 1u73B1 LYS 110 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.61 1u73B1 LYS 110 HD3 0.01 0.03 0.10 -0.04 1.68 1.78 1u73B1 LYS 110 HE2 0.01 0.08 0.04 -0.04 2.99 3.08 1u73B1 LYS 110 HE3 0.00 -0.07 0.01 -0.04 2.99 2.90 1u73B1 ASP 111 H 0.06 0.14 -0.39 -0.55 8.40 7.66 1u73B1 ASP 111 HA 0.04 0.09 0.41 -0.75 4.63 4.43 1u73B1 ASP 111 HB2 0.04 0.01 0.05 -0.04 2.71 2.77 1u73B1 ASP 111 HB3 0.04 0.00 0.01 -0.04 2.70 2.71 1u73B1 THR 112 H 0.09 0.42 -0.25 -0.55 8.28 7.99 1u73B1 THR 112 HA 0.08 0.26 0.96 -0.75 4.39 4.94 1u73B1 THR 112 HB 0.08 -0.06 0.18 -0.04 4.32 4.47 1u73B1 THR 112 HG23 0.05 -0.00 -0.06 -0.04 1.22 1.17 1u73B1 TYR 113 H 0.19 0.36 -0.21 -0.55 8.29 8.08 1u73B1 TYR 113 HA 0.04 -0.10 0.41 -0.75 4.56 4.16 1u73B1 TYR 113 HB2 -0.05 0.03 0.12 -0.04 3.06 3.11 1u73B1 TYR 113 HB3 -0.04 0.11 0.09 -0.04 2.98 3.10 1u73B1 TYR 113 HD2 -0.31 -0.02 -0.25 -0.04 7.15 6.53 1u73B1 TYR 113 HE2 -0.74 0.03 -0.14 -0.04 6.85 5.96 1u73B1 ASP 114 H -0.20 0.13 0.15 -0.55 8.40 7.92 1u73B1 ASP 114 HA 0.08 0.17 0.79 -0.75 4.63 4.92 1u73B1 ASP 114 HB2 0.04 0.22 -0.11 -0.04 2.71 2.82 1u73B1 ASP 114 HB3 0.07 -0.04 0.14 -0.04 2.70 2.82 1u73B1 ILE 115 H 0.09 0.26 0.11 -0.55 8.25 8.16 1u73B1 ILE 115 HA 0.19 0.08 0.36 -0.75 4.18 4.05 1u73B1 ILE 115 HB 0.16 0.08 0.10 -0.04 1.89 2.18 1u73B1 ILE 115 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 1u73B1 ILE 115 HG13 0.04 -0.04 0.11 -0.04 1.21 1.28 1u73B1 ILE 115 HG23 -0.07 0.02 0.04 -0.04 0.93 0.87 1u73B1 ILE 115 HD13 0.03 0.01 -0.16 -0.04 0.88 0.71 1u73B1 LYS 116 H -0.13 0.00 -0.67 -0.55 8.42 7.07 1u73B1 LYS 116 HA -0.06 0.11 0.42 -0.75 4.32 4.04 1u73B1 LYS 116 HB2 -0.21 -0.02 0.06 -0.04 1.87 1.66 1u73B1 LYS 116 HB3 -0.66 -0.01 0.01 -0.04 1.79 1.10 1u73B1 LYS 116 HG2 -0.40 0.02 -0.09 -0.04 1.46 0.95 1u73B1 LYS 116 HG3 -0.13 0.01 0.07 -0.04 1.46 1.37 1u73B1 LYS 116 HD2 -0.18 -0.01 0.01 -0.04 1.69 1.46 1u73B1 LYS 116 HD3 -0.46 0.00 -0.02 -0.04 1.68 1.17 1u73B1 LYS 116 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 1u73B1 LYS 116 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 1u73B1 TYR 117 H -0.34 0.52 -0.10 -0.55 8.29 7.82 1u73B1 TYR 117 HA -0.55 0.20 0.76 -0.75 4.56 4.22 1u73B1 TYR 117 HB2 -1.37 0.06 0.12 -0.04 3.06 1.83 1u73B1 TYR 117 HB3 -1.13 -0.22 0.24 -0.04 2.98 1.83 1u73B1 TYR 117 HD2 -0.93 0.03 0.03 -0.04 7.15 6.23 1u73B1 TYR 117 HE2 -0.18 0.05 -0.02 -0.04 6.85 6.66 1u73B1 TRP 118 H 0.15 0.29 -0.43 -0.55 7.97 7.43 1u73B1 TRP 118 HA 0.02 0.02 0.55 -0.75 4.62 4.46 1u73B1 TRP 118 HB2 0.18 -0.13 0.10 -0.04 3.23 3.34 1u73B1 TRP 118 HB3 0.10 0.21 0.21 -0.04 3.23 3.72 1u73B1 TRP 118 HD1 0.15 0.07 0.01 -0.04 7.22 7.41 1u73B1 TRP 118 HE1 0.29 0.45 0.04 -0.04 10.20 10.94 1u73B1 TRP 118 HE3 0.11 0.06 -0.00 -0.04 7.59 7.71 1u73B1 TRP 118 HZ2 0.15 -0.02 -0.05 -0.04 7.44 7.47 1u73B1 TRP 118 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.05 1u73B1 TRP 118 HH2 -0.02 -0.04 -0.03 -0.04 7.19 7.06 1u73B1 PHE 119 H -0.31 0.55 0.29 -0.55 8.34 8.31 1u73B1 PHE 119 HA -0.23 0.09 0.40 -0.75 4.62 4.13 1u73B1 PHE 119 HB2 -0.92 0.05 -0.18 -0.04 3.15 2.05 1u73B1 PHE 119 HB3 -0.40 -0.06 0.21 -0.04 3.06 2.76 1u73B1 PHE 119 HD2 -1.49 -0.02 -0.04 -0.04 7.28 5.69 1u73B1 PHE 119 HE2 -0.07 0.01 0.01 -0.04 7.38 7.29 1u73B1 PHE 119 HZ -0.06 -0.05 -0.01 -0.04 7.32 7.16 1u73B1 TYR 120 H 0.05 0.17 -0.16 -0.55 8.29 7.80 1u73B1 TYR 120 HA -0.03 0.07 0.35 -0.75 4.56 4.20 1u73B1 TYR 120 HB2 -0.07 0.06 0.09 -0.04 3.06 3.09 1u73B1 TYR 120 HB3 -0.06 0.12 -0.11 -0.04 2.98 2.89 1u73B1 TYR 120 HD2 -0.01 0.13 -0.07 -0.04 7.15 7.16 1u73B1 TYR 120 HE2 0.02 0.05 -0.06 -0.04 6.85 6.82 1u73B1 GLY 121 H -0.29 0.07 0.14 -0.55 8.43 7.81 1u73B1 GLY 121 HA2 -0.06 0.17 0.55 -0.51 4.01 4.16 1u73B1 GLY 121 HA3 -0.14 -0.04 0.35 -0.51 4.01 3.67 1u73B1 ALA 122 H -0.06 0.18 0.15 -0.55 8.40 8.13 1u73B1 ALA 122 HA -0.05 0.19 0.37 -0.75 4.34 4.10 1u73B1 ALA 122 HB3 -0.04 0.03 0.07 -0.04 1.41 1.42 1u73B1 LYS 123 H -0.09 0.05 -0.21 -0.55 8.42 7.62 1u73B1 LYS 123 HA -0.06 0.12 0.37 -0.75 4.32 4.00 1u73B1 LYS 123 HB2 -0.06 0.00 0.07 -0.04 1.87 1.84 1u73B1 LYS 123 HB3 -0.09 -0.02 0.01 -0.04 1.79 1.64 1u73B1 LYS 123 HG2 -0.06 0.04 -0.09 -0.04 1.46 1.30 1u73B1 LYS 123 HG3 -0.04 0.02 0.04 -0.04 1.46 1.43 1u73B1 LYS 123 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.59 1u73B1 LYS 123 HD3 -0.07 -0.01 -0.06 -0.04 1.68 1.50 1u73B1 LYS 123 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 1u73B1 LYS 123 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 1u73B1 ASN 125 H -0.22 0.19 -0.43 -0.55 8.53 7.52 1u73B1 ASN 125 HA -0.15 0.07 0.42 -0.75 4.76 4.34 1u73B1 ASN 125 HB2 -0.88 0.22 0.04 -0.04 2.88 2.21 1u73B1 ASN 125 HB3 -0.72 0.00 0.05 -0.04 2.79 2.08 1u73B1 ASN 125 HD21 -0.32 0.01 0.05 -0.04 7.03 6.74 1u73B1 ASN 125 HD22 -1.31 0.03 0.08 -0.04 7.74 6.50 1u73B1 CYS 126 H -0.08 0.34 -0.74 -0.55 8.50 7.47 1u73B1 CYS 126 HA 0.04 0.10 0.71 -0.75 4.58 4.68 1u73B1 CYS 126 HB2 -0.04 0.12 0.08 -0.04 2.97 3.09 1u73B1 CYS 126 HB3 -0.04 0.16 0.15 -0.04 2.97 3.20 1u73B1 GLN 127 H -0.03 0.39 -0.45 -0.55 8.47 7.83 1u73B1 GLN 127 HA -0.01 0.12 0.68 -0.75 4.36 4.39 1u73B1 GLN 127 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.12 1u73B1 GLN 127 HB3 -0.03 0.12 0.24 -0.04 2.02 2.31 1u73B1 GLN 127 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 1u73B1 GLN 127 HG3 -0.01 0.00 -0.03 -0.04 2.39 2.31 1u73B1 GLN 127 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1u73B1 GLN 127 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1u73B1 GLU 128 H 0.01 0.52 -0.02 -0.55 8.60 8.57 1u73B1 GLU 128 HA 0.01 0.09 0.52 -0.75 4.29 4.16 1u73B1 GLU 128 HB2 0.02 -0.07 0.09 -0.04 2.09 2.09 1u73B1 GLU 128 HB3 0.01 0.09 -0.15 -0.04 1.99 1.91 1u73B1 GLU 128 HG2 0.04 0.01 -0.26 -0.04 2.34 2.09 1u73B1 GLU 128 HG3 0.03 0.01 -0.09 -0.04 2.34 2.25 1u73B1 LYS 129 H 0.02 0.10 0.09 -0.55 8.42 8.07 1u73B1 LYS 129 HA 0.03 -0.01 0.39 -0.75 4.32 3.97 1u73B1 LYS 129 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 1u73B1 LYS 129 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 1u73B1 LYS 129 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1u73B1 LYS 129 HG3 0.03 0.20 -0.17 -0.04 1.46 1.48 1u73B1 LYS 129 HD2 0.03 -0.04 0.08 -0.04 1.69 1.72 1u73B1 LYS 129 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1u73B1 LYS 129 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 1u73B1 LYS 129 HE3 0.03 0.09 0.01 -0.04 2.99 3.08 1u73B1 SER 130 H 0.06 0.05 0.23 -0.55 8.46 8.25 1u73B1 SER 130 HA 0.14 0.24 0.62 -0.75 4.49 4.74 1u73B1 SER 130 HB2 0.11 -0.05 0.11 -0.04 3.95 4.07 1u73B1 SER 130 HB3 0.22 0.17 0.02 -0.04 3.93 4.31 1u73B1 GLU 131 H 0.16 0.41 0.18 -0.55 8.60 8.80 1u73B1 GLU 131 HA 0.04 0.07 0.53 -0.75 4.29 4.18 1u73B1 GLU 131 HB2 -0.15 -0.03 0.13 -0.04 2.09 2.00 1u73B1 GLU 131 HB3 -0.32 -0.04 0.12 -0.04 1.99 1.71 1u73B1 GLU 131 HG2 -0.04 0.23 -0.13 -0.04 2.34 2.36 1u73B1 GLU 131 HG3 -0.09 -0.03 0.05 -0.04 2.34 2.23 1u73B1 PRO 132 HA 0.12 0.05 0.51 -0.51 4.44 4.61 1u73B1 PRO 132 HB2 0.06 0.09 0.00 -0.04 2.28 2.38 1u73B1 PRO 132 HB3 0.06 -0.00 0.07 -0.04 2.02 2.11 1u73B1 PRO 132 HG2 0.06 0.03 0.04 -0.04 2.03 2.12 1u73B1 PRO 132 HG3 0.04 -0.00 0.06 -0.04 2.03 2.08 1u73B1 PRO 132 HD2 0.04 0.02 0.23 -0.04 3.68 3.93 1u73B1 PRO 132 HD3 0.06 0.22 0.23 -0.04 3.65 4.12 1u73B1 CYS 133 H 0.03 0.07 0.05 -0.55 8.50 8.10 1u73B1 CYS 133 HA 0.01 0.16 0.26 -0.75 4.58 4.26 1u73B1 CYS 133 HB2 -0.05 -0.00 0.10 -0.04 2.97 2.98 1u73B1 CYS 133 HB3 -0.09 0.02 0.07 -0.04 2.97 2.93