============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 -1.359 8.603 -7.942 -99.200 -91.000 HIS 17 0.900 -6.785 1.701 -13.907 -99.200 -91.000 TRP 41 1.040 2.752 -2.991 -8.147 -99.200 -91.000 TRP6 41 1.020 0.518 -2.943 -8.878 -99.200 -91.000 HIS 66 0.900 10.726 -3.757 8.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u3oA19 SER 14 H 0.00 0.03 0.05 -0.55 8.46 8.00 1u3oA19 SER 14 HA -0.00 -0.09 0.23 -0.75 4.49 3.87 1u3oA19 SER 14 HB2 0.00 -0.05 0.08 -0.04 3.95 3.95 1u3oA19 SER 14 HB3 0.00 -0.03 0.15 -0.04 3.93 4.01 1u3oA19 GLY 15 H -0.00 0.03 0.07 -0.55 8.43 7.98 1u3oA19 GLY 15 HA2 0.00 0.16 0.53 -0.51 4.01 4.19 1u3oA19 GLY 15 HA3 -0.00 -0.07 0.43 -0.51 4.01 3.86 1u3oA19 GLY 16 H -0.00 0.10 0.11 -0.55 8.43 8.09 1u3oA19 GLY 16 HA2 -0.00 0.22 0.75 -0.51 4.01 4.46 1u3oA19 GLY 16 HA3 -0.00 -0.01 0.39 -0.51 4.01 3.89 1u3oA19 CYS 17 H -0.01 0.07 -0.48 -0.55 8.50 7.53 1u3oA19 CYS 17 HA -0.03 0.48 0.90 -0.75 4.58 5.18 1u3oA19 CYS 17 HB2 -0.03 -0.01 -0.13 -0.04 2.97 2.76 1u3oA19 CYS 17 HB3 -0.02 0.06 -0.07 -0.04 2.97 2.89 1u3oA19 GLU 18 H -0.04 0.50 0.16 -0.55 8.60 8.67 1u3oA19 GLU 18 HA -0.02 0.15 0.91 -0.75 4.29 4.57 1u3oA19 GLU 18 HB2 -0.02 0.04 -0.17 -0.04 2.09 1.89 1u3oA19 GLU 18 HB3 -0.04 0.00 -0.03 -0.04 1.99 1.88 1u3oA19 GLU 18 HG2 -0.04 -0.01 -0.06 -0.04 2.34 2.20 1u3oA19 GLU 18 HG3 -0.05 0.22 -0.17 -0.04 2.34 2.30 1u3oA19 LEU 19 H -0.03 0.16 0.13 -0.55 8.37 8.07 1u3oA19 LEU 19 HA -0.04 0.00 0.55 -0.75 4.35 4.10 1u3oA19 LEU 19 HB2 -0.04 0.04 -0.00 -0.04 1.64 1.60 1u3oA19 LEU 19 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.54 1u3oA19 LEU 19 HG -0.02 0.00 0.09 -0.04 1.64 1.68 1u3oA19 LEU 19 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 1u3oA19 LEU 19 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 1u3oA19 THR 20 H -0.05 0.40 0.21 -0.55 8.28 8.28 1u3oA19 THR 20 HA -0.07 0.15 0.82 -0.75 4.39 4.54 1u3oA19 THR 20 HB -0.07 0.03 -0.11 -0.04 4.32 4.12 1u3oA19 THR 20 HG23 -0.08 -0.05 0.05 -0.04 1.22 1.10 1u3oA19 VAL 21 H -0.05 0.18 0.22 -0.55 8.24 8.04 1u3oA19 VAL 21 HA -0.03 0.28 1.15 -0.75 4.13 4.78 1u3oA19 VAL 21 HB -0.02 0.06 -0.08 -0.04 2.12 2.03 1u3oA19 VAL 21 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.79 1u3oA19 VAL 21 HG23 -0.03 -0.02 0.04 -0.04 0.95 0.89 1u3oA19 VAL 22 H -0.02 0.26 0.14 -0.55 8.24 8.07 1u3oA19 VAL 22 HA -0.03 0.16 0.63 -0.75 4.13 4.13 1u3oA19 VAL 22 HB 0.00 0.08 -0.15 -0.04 2.12 2.02 1u3oA19 VAL 22 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.82 1u3oA19 VAL 22 HG23 -0.00 -0.10 -0.00 -0.04 0.95 0.81 1u3oA19 LEU 23 H -0.02 0.19 -0.39 -0.55 8.37 7.60 1u3oA19 LEU 23 HA -0.00 0.07 0.47 -0.75 4.35 4.13 1u3oA19 LEU 23 HB2 0.00 0.29 0.07 -0.04 1.64 1.96 1u3oA19 LEU 23 HB3 -0.00 -0.06 0.07 -0.04 1.64 1.62 1u3oA19 LEU 23 HG -0.02 -0.10 -0.46 -0.04 1.64 1.01 1u3oA19 LEU 23 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1u3oA19 LEU 23 HD23 -0.02 -0.04 -0.21 -0.04 0.89 0.59 1u3oA19 GLN 24 H 0.01 0.22 -0.07 -0.55 8.47 8.09 1u3oA19 GLN 24 HA 0.03 0.11 0.76 -0.75 4.36 4.50 1u3oA19 GLN 24 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 1u3oA19 GLN 24 HB3 0.03 0.08 -0.24 -0.04 2.02 1.84 1u3oA19 GLN 24 HG2 0.04 -0.06 -0.13 -0.04 2.40 2.21 1u3oA19 GLN 24 HG3 0.09 0.07 -0.29 -0.04 2.39 2.21 1u3oA19 GLN 24 HE21 0.04 0.05 -0.13 -0.04 6.97 6.89 1u3oA19 GLN 24 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.62 1u3oA19 ASP 25 H 0.04 0.12 0.15 -0.55 8.40 8.16 1u3oA19 ASP 25 HA 0.06 0.02 0.34 -0.75 4.63 4.30 1u3oA19 ASP 25 HB2 0.02 0.04 0.00 -0.04 2.71 2.73 1u3oA19 ASP 25 HB3 0.03 0.10 0.32 -0.04 2.70 3.11 1u3oA19 PHE 26 H 0.13 0.71 0.32 -0.55 8.34 8.94 1u3oA19 PHE 26 HA 0.00 0.13 0.78 -0.75 4.62 4.78 1u3oA19 PHE 26 HB2 -0.00 0.09 -0.22 -0.04 3.15 2.98 1u3oA19 PHE 26 HB3 -0.01 -0.07 -0.02 -0.04 3.06 2.93 1u3oA19 PHE 26 HD2 0.00 0.02 -0.14 -0.04 7.28 7.12 1u3oA19 PHE 26 HE2 0.02 -0.13 -0.02 -0.04 7.38 7.21 1u3oA19 PHE 26 HZ 0.02 -0.08 0.02 -0.04 7.32 7.24 1u3oA19 SER 27 H -1.17 0.26 0.20 -0.55 8.46 7.21 1u3oA19 SER 27 HA -0.07 0.03 1.01 -0.75 4.49 4.70 1u3oA19 SER 27 HB2 -0.17 0.10 0.00 -0.04 3.95 3.84 1u3oA19 SER 27 HB3 -0.13 0.00 0.02 -0.04 3.93 3.78 1u3oA19 ALA 28 H 0.02 0.01 -0.27 -0.55 8.40 7.60 1u3oA19 ALA 28 HA 0.24 -0.00 0.22 -0.75 4.34 4.05 1u3oA19 ALA 28 HB3 0.07 -0.02 -0.23 -0.04 1.41 1.19 1u3oA19 ALA 29 H 0.13 0.07 0.14 -0.55 8.40 8.19 1u3oA19 ALA 29 HA 0.05 0.06 0.34 -0.75 4.34 4.04 1u3oA19 ALA 29 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 1u3oA19 HIS 30 H 0.22 -0.01 0.15 -0.55 8.41 8.23 1u3oA19 HIS 30 HA 0.05 0.28 0.89 -0.75 4.63 5.09 1u3oA19 HIS 30 HB2 0.09 0.05 0.02 -0.04 3.26 3.38 1u3oA19 HIS 30 HB3 0.07 -0.05 -0.06 -0.04 3.20 3.13 1u3oA19 HIS 30 HD2 0.05 0.09 -0.02 -0.04 6.97 7.04 1u3oA19 HIS 30 HE1 0.05 0.03 0.01 -0.04 7.75 7.79 1u3oA19 SER 31 H -0.46 0.13 0.13 -0.55 8.46 7.71 1u3oA19 SER 31 HA -0.06 0.12 0.39 -0.75 4.49 4.18 1u3oA19 SER 31 HB2 -0.03 -0.10 0.18 -0.04 3.95 3.95 1u3oA19 SER 31 HB3 -0.02 0.08 0.03 -0.04 3.93 3.97 1u3oA19 SER 32 H 0.09 0.04 -0.09 -0.55 8.46 7.95 1u3oA19 SER 32 HA 0.03 0.24 0.68 -0.75 4.49 4.69 1u3oA19 SER 32 HB2 0.04 -0.04 0.01 -0.04 3.95 3.92 1u3oA19 SER 32 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 1u3oA19 GLU 33 H 0.07 0.52 -0.64 -0.55 8.60 8.00 1u3oA19 GLU 33 HA 0.08 -0.04 1.05 -0.75 4.29 4.62 1u3oA19 GLU 33 HB2 0.15 0.26 0.18 -0.04 2.09 2.64 1u3oA19 GLU 33 HB3 0.19 -0.07 0.15 -0.04 1.99 2.22 1u3oA19 GLU 33 HG2 0.12 0.01 0.05 -0.04 2.34 2.48 1u3oA19 GLU 33 HG3 0.23 -0.10 -0.06 -0.04 2.34 2.37 1u3oA19 LEU 34 H 0.13 0.18 0.26 -0.55 8.37 8.39 1u3oA19 LEU 34 HA 0.06 0.12 0.68 -0.75 4.35 4.46 1u3oA19 LEU 34 HB2 0.04 0.04 -0.05 -0.04 1.64 1.62 1u3oA19 LEU 34 HB3 0.03 0.12 0.00 -0.04 1.64 1.75 1u3oA19 LEU 34 HG 0.03 0.04 -0.44 -0.04 1.64 1.23 1u3oA19 LEU 34 HD13 0.02 0.01 -0.36 -0.04 0.93 0.55 1u3oA19 LEU 34 HD23 0.01 -0.00 -0.41 -0.04 0.89 0.44 1u3oA19 SER 35 H 0.04 0.19 0.17 -0.55 8.46 8.32 1u3oA19 SER 35 HA 0.08 0.24 0.96 -0.75 4.49 5.02 1u3oA19 SER 35 HB2 0.01 0.09 0.06 -0.04 3.95 4.07 1u3oA19 SER 35 HB3 -0.01 -0.09 0.22 -0.04 3.93 4.01 1u3oA19 ILE 36 H 0.12 0.75 0.42 -0.55 8.25 8.99 1u3oA19 ILE 36 HA 0.03 0.17 0.87 -0.75 4.18 4.50 1u3oA19 ILE 36 HB 0.03 0.02 -0.01 -0.04 1.89 1.89 1u3oA19 ILE 36 HG12 0.18 -0.11 0.07 -0.04 1.49 1.58 1u3oA19 ILE 36 HG13 0.05 0.05 -0.14 -0.04 1.21 1.13 1u3oA19 ILE 36 HG23 0.02 0.03 -0.23 -0.04 0.93 0.70 1u3oA19 ILE 36 HD13 0.18 -0.04 -0.23 -0.04 0.88 0.75 1u3oA19 GLN 37 H 0.02 0.20 0.14 -0.55 8.47 8.29 1u3oA19 GLN 37 HA 0.03 0.07 0.94 -0.75 4.36 4.64 1u3oA19 GLN 37 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.09 1u3oA19 GLN 37 HB3 0.01 0.13 -0.09 -0.04 2.02 2.03 1u3oA19 GLN 37 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 1u3oA19 GLN 37 HG3 0.01 0.10 -0.06 -0.04 2.39 2.40 1u3oA19 GLN 37 HE21 0.01 0.02 -0.39 -0.04 6.97 6.57 1u3oA19 GLN 37 HE22 0.01 0.02 -0.13 -0.04 7.69 7.54 1u3oA19 VAL 38 H 0.02 0.06 0.00 -0.55 8.24 7.77 1u3oA19 VAL 38 HA 0.01 0.27 0.09 -0.75 4.13 3.74 1u3oA19 VAL 38 HB 0.02 -0.19 -0.11 -0.04 2.12 1.79 1u3oA19 VAL 38 HG13 0.01 -0.03 0.07 -0.04 0.97 0.98 1u3oA19 VAL 38 HG23 0.01 0.03 -0.13 -0.04 0.95 0.81 1u3oA19 GLY 39 H -0.00 0.58 0.24 -0.55 8.43 8.71 1u3oA19 GLY 39 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.85 1u3oA19 GLY 39 HA3 -0.00 0.16 0.86 -0.51 4.01 4.52 1u3oA19 GLN 40 H -0.00 0.32 -0.10 -0.55 8.47 8.14 1u3oA19 GLN 40 HA -0.01 0.11 0.53 -0.75 4.36 4.24 1u3oA19 GLN 40 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.19 1u3oA19 GLN 40 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 1u3oA19 GLN 40 HG2 -0.00 0.26 0.14 -0.04 2.40 2.76 1u3oA19 GLN 40 HG3 -0.01 -0.03 -0.29 -0.04 2.39 2.02 1u3oA19 GLN 40 HE21 -0.01 0.02 -0.15 -0.04 6.97 6.80 1u3oA19 GLN 40 HE22 0.01 0.06 -0.01 -0.04 7.69 7.70 1u3oA19 THR 41 H -0.01 0.15 0.18 -0.55 8.28 8.04 1u3oA19 THR 41 HA -0.02 0.28 1.07 -0.75 4.39 4.97 1u3oA19 THR 41 HB -0.01 -0.04 0.13 -0.04 4.32 4.35 1u3oA19 THR 41 HG23 -0.02 -0.00 -0.19 -0.04 1.22 0.97 1u3oA19 VAL 42 H -0.03 0.86 0.40 -0.55 8.24 8.91 1u3oA19 VAL 42 HA -0.03 0.10 0.93 -0.75 4.13 4.38 1u3oA19 VAL 42 HB -0.03 -0.06 -0.09 -0.04 2.12 1.90 1u3oA19 VAL 42 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.67 1u3oA19 VAL 42 HG23 -0.02 -0.04 -0.05 -0.04 0.95 0.80 1u3oA19 GLU 43 H -0.03 0.20 0.20 -0.55 8.60 8.42 1u3oA19 GLU 43 HA -0.05 0.11 0.80 -0.75 4.29 4.41 1u3oA19 GLU 43 HB2 -0.03 0.06 -0.24 -0.04 2.09 1.84 1u3oA19 GLU 43 HB3 -0.03 -0.05 -0.05 -0.04 1.99 1.82 1u3oA19 GLU 43 HG2 -0.03 -0.00 0.14 -0.04 2.34 2.40 1u3oA19 GLU 43 HG3 -0.03 0.03 -0.11 -0.04 2.34 2.18 1u3oA19 LEU 44 H -0.07 0.70 0.44 -0.55 8.37 8.89 1u3oA19 LEU 44 HA -0.11 0.07 0.33 -0.75 4.35 3.88 1u3oA19 LEU 44 HB2 -0.15 -0.10 0.14 -0.04 1.64 1.49 1u3oA19 LEU 44 HB3 -0.13 0.15 0.22 -0.04 1.64 1.84 1u3oA19 LEU 44 HG -0.07 0.03 0.21 -0.04 1.64 1.77 1u3oA19 LEU 44 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.61 1u3oA19 LEU 44 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.72 1u3oA19 LEU 45 H -0.14 -0.00 0.03 -0.55 8.37 7.71 1u3oA19 LEU 45 HA -0.05 0.12 0.53 -0.75 4.35 4.19 1u3oA19 LEU 45 HB2 -0.11 -0.09 0.12 -0.04 1.64 1.52 1u3oA19 LEU 45 HB3 -0.05 0.03 0.05 -0.04 1.64 1.63 1u3oA19 LEU 45 HG -0.11 -0.09 -0.02 -0.04 1.64 1.37 1u3oA19 LEU 45 HD13 -0.08 0.01 0.03 -0.04 0.93 0.85 1u3oA19 LEU 45 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 1u3oA19 GLU 46 H -0.15 -0.04 0.08 -0.55 8.60 7.94 1u3oA19 GLU 46 HA -0.02 0.34 0.78 -0.75 4.29 4.63 1u3oA19 GLU 46 HB2 0.06 -0.06 0.22 -0.04 2.09 2.27 1u3oA19 GLU 46 HB3 0.02 0.07 -0.12 -0.04 1.99 1.92 1u3oA19 GLU 46 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 1u3oA19 GLU 46 HG3 -0.07 -0.01 -0.16 -0.04 2.34 2.06 1u3oA19 ARG 47 H 0.07 0.17 0.19 -0.55 8.46 8.34 1u3oA19 ARG 47 HA -0.02 0.22 0.85 -0.75 4.34 4.64 1u3oA19 ARG 47 HB2 0.04 -0.04 -0.06 -0.04 1.90 1.80 1u3oA19 ARG 47 HB3 0.07 0.05 -0.04 -0.04 1.80 1.84 1u3oA19 ARG 47 HG2 0.01 -0.01 0.06 -0.04 1.67 1.70 1u3oA19 ARG 47 HG3 -0.02 0.15 -0.06 -0.04 1.67 1.70 1u3oA19 ARG 47 HD2 -0.00 0.03 -0.10 -0.04 3.22 3.10 1u3oA19 ARG 47 HD3 0.01 -0.02 -0.15 -0.04 3.22 3.02 1u3oA19 PRO 48 HA 0.58 0.05 0.50 -0.51 4.44 5.06 1u3oA19 PRO 48 HB2 0.13 -0.01 0.32 -0.04 2.28 2.68 1u3oA19 PRO 48 HB3 0.37 -0.20 0.44 -0.04 2.02 2.59 1u3oA19 PRO 48 HG2 0.10 0.05 0.15 -0.04 2.03 2.29 1u3oA19 PRO 48 HG3 0.12 -0.01 0.21 -0.04 2.03 2.31 1u3oA19 PRO 48 HD2 0.08 0.08 0.24 -0.04 3.68 4.03 1u3oA19 PRO 48 HD3 0.10 0.32 0.30 -0.04 3.65 4.33 1u3oA19 SER 49 H 0.26 0.43 0.50 -0.55 8.46 9.11 1u3oA19 SER 49 HA 0.05 0.16 0.60 -0.75 4.49 4.54 1u3oA19 SER 49 HB2 0.10 -0.06 0.20 -0.04 3.95 4.15 1u3oA19 SER 49 HB3 0.04 0.02 0.00 -0.04 3.93 3.95 1u3oA19 GLU 50 H -0.04 -0.01 0.14 -0.55 8.60 8.14 1u3oA19 GLU 50 HA -0.08 0.22 0.75 -0.75 4.29 4.43 1u3oA19 GLU 50 HB2 -0.13 0.04 0.05 -0.04 2.09 2.01 1u3oA19 GLU 50 HB3 -0.07 -0.00 0.05 -0.04 1.99 1.92 1u3oA19 GLU 50 HG2 -0.33 -0.15 0.15 -0.04 2.34 1.97 1u3oA19 GLU 50 HG3 -0.41 0.06 -0.15 -0.04 2.34 1.80 1u3oA19 ARG 51 H -0.40 -0.07 0.02 -0.55 8.46 7.46 1u3oA19 ARG 51 HA -0.24 0.32 0.88 -0.75 4.34 4.54 1u3oA19 ARG 51 HB2 -0.54 -0.00 -0.14 -0.04 1.90 1.18 1u3oA19 ARG 51 HB3 -0.50 0.08 -0.04 -0.04 1.80 1.29 1u3oA19 ARG 51 HG2 -1.23 -0.09 0.03 -0.04 1.67 0.33 1u3oA19 ARG 51 HG3 -3.14 -0.06 0.02 -0.04 1.67 -1.55 1u3oA19 ARG 51 HD2 -2.98 -0.01 -0.06 -0.04 3.22 0.13 1u3oA19 ARG 51 HD3 -1.21 -0.00 -0.09 -0.04 3.22 1.87 1u3oA19 PRO 52 HA 0.05 0.12 0.73 -0.51 4.44 4.83 1u3oA19 PRO 52 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1u3oA19 PRO 52 HB3 -0.00 0.11 0.01 -0.04 2.02 2.09 1u3oA19 PRO 52 HG2 -0.02 0.02 0.15 -0.04 2.03 2.13 1u3oA19 PRO 52 HG3 -0.03 0.08 0.06 -0.04 2.03 2.09 1u3oA19 PRO 52 HD2 -0.08 0.07 0.16 -0.04 3.68 3.78 1u3oA19 PRO 52 HD3 -0.10 0.26 0.19 -0.04 3.65 3.96 1u3oA19 GLY 53 H 0.15 0.22 0.26 -0.55 8.43 8.52 1u3oA19 GLY 53 HA2 0.07 0.04 0.37 -0.51 4.01 3.98 1u3oA19 GLY 53 HA3 0.06 0.26 0.94 -0.51 4.01 4.75 1u3oA19 TRP 54 H 0.40 0.14 0.02 -0.55 7.97 7.99 1u3oA19 TRP 54 HA -0.05 -0.09 1.10 -0.75 4.62 4.82 1u3oA19 TRP 54 HB2 -0.06 0.09 -0.00 -0.04 3.23 3.22 1u3oA19 TRP 54 HB3 -0.04 -0.01 -0.13 -0.04 3.23 3.00 1u3oA19 TRP 54 HD1 -0.03 -0.05 0.07 -0.04 7.22 7.18 1u3oA19 TRP 54 HE1 -0.02 0.02 -0.32 -0.04 10.20 9.84 1u3oA19 TRP 54 HE3 -0.06 0.03 -0.13 -0.04 7.59 7.39 1u3oA19 TRP 54 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.33 1u3oA19 TRP 54 HZ3 -0.04 -0.00 -0.09 -0.04 7.13 6.96 1u3oA19 TRP 54 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1u3oA19 CYS 55 H -0.24 0.89 0.41 -0.55 8.50 9.01 1u3oA19 CYS 55 HA -0.60 0.06 0.57 -0.75 4.58 3.86 1u3oA19 CYS 55 HB2 -0.14 -0.09 -0.45 -0.04 2.97 2.26 1u3oA19 CYS 55 HB3 -0.20 0.04 -0.25 -0.04 2.97 2.52 1u3oA19 LEU 56 H -0.41 0.20 0.17 -0.55 8.37 7.78 1u3oA19 LEU 56 HA -0.37 0.24 1.04 -0.75 4.35 4.51 1u3oA19 LEU 56 HB2 -0.33 -0.16 0.22 -0.04 1.64 1.31 1u3oA19 LEU 56 HB3 -0.23 0.05 0.19 -0.04 1.64 1.61 1u3oA19 LEU 56 HG -0.38 0.15 0.08 -0.04 1.64 1.45 1u3oA19 LEU 56 HD13 -1.59 0.01 -0.31 -0.04 0.93 -1.00 1u3oA19 LEU 56 HD23 -0.25 -0.05 -0.00 -0.04 0.89 0.54 1u3oA19 VAL 57 H -0.16 0.76 0.28 -0.55 8.24 8.58 1u3oA19 VAL 57 HA -0.10 0.21 0.57 -0.75 4.13 4.06 1u3oA19 VAL 57 HB -0.05 0.01 -0.25 -0.04 2.12 1.79 1u3oA19 VAL 57 HG13 -0.09 0.07 -0.27 -0.04 0.97 0.64 1u3oA19 VAL 57 HG23 -0.09 -0.01 -0.23 -0.04 0.95 0.58 1u3oA19 ARG 58 H -0.06 0.66 0.09 -0.55 8.46 8.59 1u3oA19 ARG 58 HA -0.03 0.19 1.02 -0.75 4.34 4.76 1u3oA19 ARG 58 HB2 -0.04 -0.06 0.03 -0.04 1.90 1.79 1u3oA19 ARG 58 HB3 -0.04 0.19 0.15 -0.04 1.80 2.06 1u3oA19 ARG 58 HG2 -0.02 -0.04 -0.08 -0.04 1.67 1.48 1u3oA19 ARG 58 HG3 -0.02 -0.12 -0.44 -0.04 1.67 1.05 1u3oA19 ARG 58 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.10 1u3oA19 ARG 58 HD3 -0.01 0.04 0.21 -0.04 3.22 3.42 1u3oA19 THR 59 H -0.02 0.85 0.29 -0.55 8.28 8.85 1u3oA19 THR 59 HA -0.01 0.10 0.84 -0.75 4.39 4.57 1u3oA19 THR 59 HB -0.01 -0.08 0.20 -0.04 4.32 4.39 1u3oA19 THR 59 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.10 1u3oA19 THR 60 H -0.01 0.13 0.24 -0.55 8.28 8.10 1u3oA19 THR 60 HA -0.01 0.25 0.90 -0.75 4.39 4.78 1u3oA19 THR 60 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 1u3oA19 THR 60 HG23 -0.01 0.01 0.04 -0.04 1.22 1.23 1u3oA19 GLU 61 H -0.01 0.00 0.11 -0.55 8.60 8.16 1u3oA19 GLU 61 HA -0.00 0.19 0.62 -0.75 4.29 4.34 1u3oA19 GLU 61 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.14 1u3oA19 GLU 61 HB3 -0.00 0.04 0.07 -0.04 1.99 2.05 1u3oA19 GLU 61 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 1u3oA19 GLU 61 HG3 -0.00 0.04 0.15 -0.04 2.34 2.48 1u3oA19 ARG 62 H -0.00 0.05 -0.88 -0.55 8.46 7.07 1u3oA19 ARG 62 HA -0.00 0.14 0.65 -0.75 4.34 4.37 1u3oA19 ARG 62 HB2 -0.00 -0.16 -0.14 -0.04 1.90 1.56 1u3oA19 ARG 62 HB3 -0.00 0.13 -0.08 -0.04 1.80 1.80 1u3oA19 ARG 62 HG2 -0.00 0.08 0.05 -0.04 1.67 1.76 1u3oA19 ARG 62 HG3 -0.00 -0.06 -0.21 -0.04 1.67 1.36 1u3oA19 ARG 62 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 1u3oA19 ARG 62 HD3 0.00 0.06 -0.07 -0.04 3.22 3.16 1u3oA19 SER 63 H -0.00 0.12 -0.07 -0.55 8.46 7.96 1u3oA19 SER 63 HA -0.00 0.01 0.42 -0.75 4.49 4.16 1u3oA19 SER 63 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.96 1u3oA19 SER 63 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.93 1u3oA19 PRO 64 HA -0.00 -0.01 0.40 -0.51 4.44 4.32 1u3oA19 PRO 64 HB2 -0.00 0.14 0.03 -0.04 2.28 2.40 1u3oA19 PRO 64 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 1u3oA19 PRO 64 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1u3oA19 PRO 64 HG3 -0.00 -0.02 0.07 -0.04 2.03 2.04 1u3oA19 PRO 64 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1u3oA19 PRO 64 HD3 -0.00 0.11 0.43 -0.04 3.65 4.15 1u3oA19 PRO 65 HA -0.00 0.20 0.49 -0.51 4.44 4.61 1u3oA19 PRO 65 HB2 -0.01 -0.05 0.01 -0.04 2.28 2.19 1u3oA19 PRO 65 HB3 -0.01 0.12 0.22 -0.04 2.02 2.31 1u3oA19 PRO 65 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.06 1u3oA19 PRO 65 HG3 -0.01 0.02 0.15 -0.04 2.03 2.15 1u3oA19 PRO 65 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 1u3oA19 PRO 65 HD3 -0.00 0.05 0.22 -0.04 3.65 3.87 1u3oA19 GLN 66 H -0.01 0.24 0.43 -0.55 8.47 8.59 1u3oA19 GLN 66 HA 0.00 0.23 0.91 -0.75 4.36 4.75 1u3oA19 GLN 66 HB2 0.00 -0.02 0.05 -0.04 2.15 2.13 1u3oA19 GLN 66 HB3 0.00 -0.02 0.01 -0.04 2.02 1.97 1u3oA19 GLN 66 HG2 0.01 -0.01 0.13 -0.04 2.40 2.48 1u3oA19 GLN 66 HG3 0.00 0.19 -0.04 -0.04 2.39 2.50 1u3oA19 GLN 66 HE21 0.01 -0.06 -0.00 -0.04 6.97 6.87 1u3oA19 GLN 66 HE22 0.00 0.09 -0.03 -0.04 7.69 7.71 1u3oA19 GLU 67 H 0.00 0.26 0.15 -0.55 8.60 8.47 1u3oA19 GLU 67 HA -0.02 0.20 1.10 -0.75 4.29 4.81 1u3oA19 GLU 67 HB2 -0.00 0.03 -0.00 -0.04 2.09 2.07 1u3oA19 GLU 67 HB3 -0.02 -0.03 0.11 -0.04 1.99 2.01 1u3oA19 GLU 67 HG2 -0.00 -0.01 -0.09 -0.04 2.34 2.20 1u3oA19 GLU 67 HG3 -0.01 0.01 -0.58 -0.04 2.34 1.73 1u3oA19 GLY 68 H -0.05 0.45 0.38 -0.55 8.43 8.66 1u3oA19 GLY 68 HA2 0.01 0.14 1.12 -0.51 4.01 4.76 1u3oA19 GLY 68 HA3 -0.03 -0.02 0.29 -0.51 4.01 3.74 1u3oA19 LEU 69 H -0.04 0.13 0.24 -0.55 8.37 8.15 1u3oA19 LEU 69 HA -0.26 0.17 1.02 -0.75 4.35 4.52 1u3oA19 LEU 69 HB2 0.02 -0.07 -0.05 -0.04 1.64 1.50 1u3oA19 LEU 69 HB3 0.00 0.02 -0.09 -0.04 1.64 1.53 1u3oA19 LEU 69 HG -0.38 0.02 0.03 -0.04 1.64 1.27 1u3oA19 LEU 69 HD13 -0.04 0.08 -0.28 -0.04 0.93 0.65 1u3oA19 LEU 69 HD23 0.27 -0.02 -0.08 -0.04 0.89 1.01 1u3oA19 VAL 70 H -0.30 0.71 0.34 -0.55 8.24 8.44 1u3oA19 VAL 70 HA -0.39 0.08 0.51 -0.75 4.13 3.58 1u3oA19 VAL 70 HB -0.34 0.07 -0.02 -0.04 2.12 1.79 1u3oA19 VAL 70 HG13 -1.60 0.01 0.03 -0.04 0.97 -0.63 1u3oA19 VAL 70 HG23 -0.29 0.03 -0.37 -0.04 0.95 0.27 1u3oA19 PRO 71 HA 0.09 0.00 0.86 -0.51 4.44 4.89 1u3oA19 PRO 71 HB2 0.03 0.00 0.12 -0.04 2.28 2.39 1u3oA19 PRO 71 HB3 0.06 0.06 0.07 -0.04 2.02 2.17 1u3oA19 PRO 71 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 1u3oA19 PRO 71 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1u3oA19 PRO 71 HD2 -0.16 0.09 0.18 -0.04 3.68 3.75 1u3oA19 PRO 71 HD3 -0.20 0.17 0.21 -0.04 3.65 3.78 1u3oA19 SER 72 H 0.06 0.81 0.49 -0.55 8.46 9.28 1u3oA19 SER 72 HA -0.04 0.11 0.20 -0.75 4.49 4.00 1u3oA19 SER 72 HB2 0.03 -0.03 -0.16 -0.04 3.95 3.74 1u3oA19 SER 72 HB3 0.03 0.10 0.09 -0.04 3.93 4.12 1u3oA19 SER 73 H 0.01 0.06 -0.51 -0.55 8.46 7.47 1u3oA19 SER 73 HA 0.00 0.08 0.36 -0.75 4.49 4.18 1u3oA19 SER 73 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 1u3oA19 SER 73 HB3 0.01 0.02 -0.06 -0.04 3.93 3.86 1u3oA19 THR 74 H -0.03 0.66 -0.27 -0.55 8.28 8.09 1u3oA19 THR 74 HA -0.00 0.05 0.79 -0.75 4.39 4.48 1u3oA19 THR 74 HB 0.02 0.11 0.04 -0.04 4.32 4.44 1u3oA19 THR 74 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 1u3oA19 LEU 75 H -0.04 0.44 -0.36 -0.55 8.37 7.86 1u3oA19 LEU 75 HA -0.06 0.06 0.71 -0.75 4.35 4.31 1u3oA19 LEU 75 HB2 -0.10 -0.08 -0.24 -0.04 1.64 1.19 1u3oA19 LEU 75 HB3 -0.10 0.07 -0.21 -0.04 1.64 1.36 1u3oA19 LEU 75 HG -0.11 0.11 -0.73 -0.04 1.64 0.87 1u3oA19 LEU 75 HD13 -0.18 0.03 -0.62 -0.04 0.93 0.13 1u3oA19 LEU 75 HD23 -0.16 -0.04 -0.58 -0.04 0.89 0.07 1u3oA19 CYS 76 H -0.05 0.34 0.08 -0.55 8.50 8.33 1u3oA19 CYS 76 HA -0.04 0.02 0.46 -0.75 4.58 4.27 1u3oA19 CYS 76 HB2 -0.05 0.18 0.32 -0.04 2.97 3.38 1u3oA19 CYS 76 HB3 -0.06 -0.10 0.22 -0.04 2.97 2.98 1u3oA19 ILE 77 H -0.03 0.15 0.28 -0.55 8.25 8.10 1u3oA19 ILE 77 HA -0.04 0.18 0.87 -0.75 4.18 4.44 1u3oA19 ILE 77 HB -0.00 -0.12 0.15 -0.04 1.89 1.87 1u3oA19 ILE 77 HG12 0.00 -0.03 -0.26 -0.04 1.49 1.16 1u3oA19 ILE 77 HG13 0.01 -0.07 -0.03 -0.04 1.21 1.08 1u3oA19 ILE 77 HG23 -0.03 0.13 -0.22 -0.04 0.93 0.78 1u3oA19 ILE 77 HD13 -0.01 0.07 0.06 -0.04 0.88 0.96 1u3oA19 SER 78 H -0.00 0.08 0.15 -0.55 8.46 8.13 1u3oA19 SER 78 HA 0.03 0.02 0.35 -0.75 4.49 4.14 1u3oA19 SER 78 HB2 0.02 0.22 0.09 -0.04 3.95 4.24 1u3oA19 SER 78 HB3 0.03 -0.13 0.18 -0.04 3.93 3.97 1u3oA19 HIS 79 H 0.09 0.05 0.11 -0.55 8.41 8.11 1u3oA19 HIS 79 HA -0.00 0.23 0.54 -0.75 4.63 4.64 1u3oA19 HIS 79 HB2 -0.00 -0.01 -0.31 -0.04 3.26 2.91 1u3oA19 HIS 79 HB3 -0.00 -0.04 0.09 -0.04 3.20 3.21 1u3oA19 HIS 79 HD2 -0.00 0.06 -0.00 -0.04 6.97 6.98 1u3oA19 HIS 79 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1u3oA19 SER 80 H 0.07 0.08 0.03 -0.55 8.46 8.10 1u3oA19 SER 80 HA 0.03 0.14 0.31 -0.75 4.49 4.22 1u3oA19 SER 80 HB2 0.03 0.05 0.08 -0.04 3.95 4.07 1u3oA19 SER 80 HB3 0.02 0.04 0.08 -0.04 3.93 4.03