============================================================================= 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 -1.353 8.575 -8.106 -99.200 -91.000 HIS 17 0.900 -6.528 1.823 -14.422 -99.200 -91.000 TRP 41 1.040 2.944 -3.082 -8.259 -99.200 -91.000 TRP6 41 1.020 0.728 -3.146 -9.041 -99.200 -91.000 HIS 66 0.900 15.171 2.293 7.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u3oA12 SER 14 H 0.00 0.02 0.07 -0.55 8.46 8.01 1u3oA12 SER 14 HA 0.00 -0.04 0.08 -0.75 4.49 3.78 1u3oA12 SER 14 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 1u3oA12 SER 14 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 1u3oA12 GLY 15 H -0.00 0.03 0.04 -0.55 8.43 7.95 1u3oA12 GLY 15 HA2 -0.00 0.11 0.36 -0.51 4.01 3.97 1u3oA12 GLY 15 HA3 -0.00 -0.08 0.39 -0.51 4.01 3.81 1u3oA12 GLY 16 H -0.01 0.02 0.09 -0.55 8.43 7.98 1u3oA12 GLY 16 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 1u3oA12 GLY 16 HA3 -0.00 0.11 0.42 -0.51 4.01 4.03 1u3oA12 CYS 17 H -0.01 0.03 0.06 -0.55 8.50 8.03 1u3oA12 CYS 17 HA -0.03 0.50 0.92 -0.75 4.58 5.21 1u3oA12 CYS 17 HB2 -0.02 -0.04 -0.13 -0.04 2.97 2.73 1u3oA12 CYS 17 HB3 -0.02 0.12 -0.13 -0.04 2.97 2.90 1u3oA12 GLU 18 H -0.04 0.52 0.18 -0.55 8.60 8.72 1u3oA12 GLU 18 HA -0.02 0.15 0.95 -0.75 4.29 4.61 1u3oA12 GLU 18 HB2 -0.02 0.01 -0.14 -0.04 2.09 1.90 1u3oA12 GLU 18 HB3 -0.03 0.02 -0.01 -0.04 1.99 1.92 1u3oA12 GLU 18 HG2 -0.02 -0.00 -0.06 -0.04 2.34 2.22 1u3oA12 GLU 18 HG3 -0.02 0.20 -0.11 -0.04 2.34 2.36 1u3oA12 LEU 19 H -0.02 0.15 0.15 -0.55 8.37 8.10 1u3oA12 LEU 19 HA -0.02 0.04 0.56 -0.75 4.35 4.17 1u3oA12 LEU 19 HB2 -0.01 0.01 0.00 -0.04 1.64 1.60 1u3oA12 LEU 19 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 1u3oA12 LEU 19 HG -0.01 -0.01 0.11 -0.04 1.64 1.69 1u3oA12 LEU 19 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1u3oA12 LEU 19 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1u3oA12 THR 20 H -0.03 0.46 0.23 -0.55 8.28 8.39 1u3oA12 THR 20 HA -0.02 0.12 0.85 -0.75 4.39 4.58 1u3oA12 THR 20 HB -0.04 0.04 -0.05 -0.04 4.32 4.23 1u3oA12 THR 20 HG23 -0.06 -0.02 0.16 -0.04 1.22 1.26 1u3oA12 VAL 21 H -0.01 0.16 0.18 -0.55 8.24 8.02 1u3oA12 VAL 21 HA -0.01 0.29 1.14 -0.75 4.13 4.80 1u3oA12 VAL 21 HB -0.00 0.09 -0.11 -0.04 2.12 2.06 1u3oA12 VAL 21 HG13 -0.00 0.00 -0.22 -0.04 0.97 0.70 1u3oA12 VAL 21 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 1u3oA12 VAL 22 H -0.01 0.29 0.14 -0.55 8.24 8.11 1u3oA12 VAL 22 HA -0.02 0.11 0.73 -0.75 4.13 4.20 1u3oA12 VAL 22 HB 0.01 0.10 -0.13 -0.04 2.12 2.06 1u3oA12 VAL 22 HG13 -0.02 -0.04 -0.14 -0.04 0.97 0.73 1u3oA12 VAL 22 HG23 0.01 -0.09 0.02 -0.04 0.95 0.85 1u3oA12 LEU 23 H -0.00 0.31 -0.35 -0.55 8.37 7.78 1u3oA12 LEU 23 HA 0.01 0.03 0.45 -0.75 4.35 4.08 1u3oA12 LEU 23 HB2 0.01 0.19 0.07 -0.04 1.64 1.87 1u3oA12 LEU 23 HB3 0.01 -0.09 0.09 -0.04 1.64 1.61 1u3oA12 LEU 23 HG -0.00 0.02 -0.39 -0.04 1.64 1.23 1u3oA12 LEU 23 HD13 0.00 -0.06 0.04 -0.04 0.93 0.87 1u3oA12 LEU 23 HD23 0.00 -0.07 -0.26 -0.04 0.89 0.52 1u3oA12 GLN 24 H 0.02 0.31 -0.04 -0.55 8.47 8.21 1u3oA12 GLN 24 HA 0.03 0.10 0.75 -0.75 4.36 4.49 1u3oA12 GLN 24 HB2 0.04 -0.02 0.09 -0.04 2.15 2.22 1u3oA12 GLN 24 HB3 0.03 0.07 -0.24 -0.04 2.02 1.84 1u3oA12 GLN 24 HG2 0.04 -0.06 -0.10 -0.04 2.40 2.24 1u3oA12 GLN 24 HG3 0.09 0.06 -0.30 -0.04 2.39 2.21 1u3oA12 GLN 24 HE21 0.20 0.07 -0.08 -0.04 6.97 7.13 1u3oA12 GLN 24 HE22 0.12 -0.06 -0.02 -0.04 7.69 7.70 1u3oA12 ASP 25 H 0.04 0.11 0.15 -0.55 8.40 8.15 1u3oA12 ASP 25 HA 0.07 0.03 0.31 -0.75 4.63 4.28 1u3oA12 ASP 25 HB2 0.03 0.03 0.00 -0.04 2.71 2.73 1u3oA12 ASP 25 HB3 0.03 0.10 0.33 -0.04 2.70 3.11 1u3oA12 PHE 26 H 0.13 0.68 0.32 -0.55 8.34 8.92 1u3oA12 PHE 26 HA 0.01 0.13 0.77 -0.75 4.62 4.77 1u3oA12 PHE 26 HB2 0.00 0.09 -0.20 -0.04 3.15 2.99 1u3oA12 PHE 26 HB3 -0.00 -0.06 -0.02 -0.04 3.06 2.94 1u3oA12 PHE 26 HD2 0.01 0.03 -0.12 -0.04 7.28 7.16 1u3oA12 PHE 26 HE2 0.02 -0.13 -0.04 -0.04 7.38 7.19 1u3oA12 PHE 26 HZ 0.02 -0.09 0.01 -0.04 7.32 7.23 1u3oA12 SER 27 H -1.25 0.26 0.20 -0.55 8.46 7.13 1u3oA12 SER 27 HA -0.10 0.03 1.00 -0.75 4.49 4.67 1u3oA12 SER 27 HB2 -0.18 0.10 -0.00 -0.04 3.95 3.82 1u3oA12 SER 27 HB3 -0.13 0.01 0.01 -0.04 3.93 3.77 1u3oA12 ALA 28 H -0.00 0.01 -0.25 -0.55 8.40 7.62 1u3oA12 ALA 28 HA 0.23 0.00 0.20 -0.75 4.34 4.02 1u3oA12 ALA 28 HB3 0.06 -0.01 -0.23 -0.04 1.41 1.19 1u3oA12 ALA 29 H 0.12 0.06 0.14 -0.55 8.40 8.18 1u3oA12 ALA 29 HA 0.05 0.06 0.34 -0.75 4.34 4.04 1u3oA12 ALA 29 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 1u3oA12 HIS 30 H 0.22 -0.03 0.15 -0.55 8.41 8.21 1u3oA12 HIS 30 HA 0.05 0.28 0.88 -0.75 4.63 5.08 1u3oA12 HIS 30 HB2 0.10 0.04 0.02 -0.04 3.26 3.38 1u3oA12 HIS 30 HB3 0.07 -0.03 -0.04 -0.04 3.20 3.15 1u3oA12 HIS 30 HD2 0.05 0.09 -0.03 -0.04 6.97 7.03 1u3oA12 HIS 30 HE1 0.05 0.02 0.01 -0.04 7.75 7.79 1u3oA12 SER 31 H -0.41 0.13 0.12 -0.55 8.46 7.75 1u3oA12 SER 31 HA -0.06 0.11 0.37 -0.75 4.49 4.16 1u3oA12 SER 31 HB2 -0.13 0.05 0.15 -0.04 3.95 3.98 1u3oA12 SER 31 HB3 -0.01 -0.10 0.18 -0.04 3.93 3.97 1u3oA12 SER 32 H 0.07 0.05 -0.06 -0.55 8.46 7.98 1u3oA12 SER 32 HA 0.03 0.25 0.72 -0.75 4.49 4.73 1u3oA12 SER 32 HB2 0.02 0.04 0.09 -0.04 3.95 4.07 1u3oA12 SER 32 HB3 0.03 -0.03 0.04 -0.04 3.93 3.94 1u3oA12 GLU 33 H 0.08 0.53 -0.66 -0.55 8.60 8.00 1u3oA12 GLU 33 HA 0.09 0.01 0.89 -0.75 4.29 4.52 1u3oA12 GLU 33 HB2 0.15 0.28 0.17 -0.04 2.09 2.64 1u3oA12 GLU 33 HB3 0.19 -0.07 0.13 -0.04 1.99 2.20 1u3oA12 GLU 33 HG2 0.14 0.06 0.04 -0.04 2.34 2.54 1u3oA12 GLU 33 HG3 0.23 -0.09 -0.06 -0.04 2.34 2.37 1u3oA12 LEU 34 H 0.13 0.16 0.25 -0.55 8.37 8.36 1u3oA12 LEU 34 HA 0.06 0.12 0.70 -0.75 4.35 4.48 1u3oA12 LEU 34 HB2 0.04 0.07 -0.05 -0.04 1.64 1.65 1u3oA12 LEU 34 HB3 0.03 0.12 -0.00 -0.04 1.64 1.75 1u3oA12 LEU 34 HG 0.04 0.09 -0.39 -0.04 1.64 1.34 1u3oA12 LEU 34 HD13 0.03 0.01 -0.32 -0.04 0.93 0.61 1u3oA12 LEU 34 HD23 0.01 0.02 -0.48 -0.04 0.89 0.40 1u3oA12 SER 35 H 0.04 0.19 0.18 -0.55 8.46 8.32 1u3oA12 SER 35 HA 0.08 0.21 0.86 -0.75 4.49 4.89 1u3oA12 SER 35 HB2 0.01 0.08 0.05 -0.04 3.95 4.05 1u3oA12 SER 35 HB3 -0.01 -0.09 0.24 -0.04 3.93 4.03 1u3oA12 ILE 36 H 0.12 0.82 0.44 -0.55 8.25 9.08 1u3oA12 ILE 36 HA 0.04 0.17 0.83 -0.75 4.18 4.47 1u3oA12 ILE 36 HB 0.04 -0.00 0.02 -0.04 1.89 1.90 1u3oA12 ILE 36 HG12 0.07 0.00 -0.15 -0.04 1.49 1.37 1u3oA12 ILE 36 HG13 0.21 -0.01 0.12 -0.04 1.21 1.48 1u3oA12 ILE 36 HG23 0.03 0.01 -0.39 -0.04 0.93 0.53 1u3oA12 ILE 36 HD13 0.09 -0.08 -0.20 -0.04 0.88 0.64 1u3oA12 GLN 37 H 0.03 0.21 0.14 -0.55 8.47 8.30 1u3oA12 GLN 37 HA 0.03 0.08 0.93 -0.75 4.36 4.65 1u3oA12 GLN 37 HB2 0.02 -0.02 -0.02 -0.04 2.15 2.08 1u3oA12 GLN 37 HB3 0.01 0.12 -0.09 -0.04 2.02 2.03 1u3oA12 GLN 37 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 1u3oA12 GLN 37 HG3 0.02 0.10 -0.06 -0.04 2.39 2.41 1u3oA12 GLN 37 HE21 0.01 0.04 -0.15 -0.04 6.97 6.83 1u3oA12 GLN 37 HE22 0.01 0.01 -0.10 -0.04 7.69 7.56 1u3oA12 VAL 38 H 0.02 0.06 0.01 -0.55 8.24 7.79 1u3oA12 VAL 38 HA 0.02 0.29 0.11 -0.75 4.13 3.79 1u3oA12 VAL 38 HB 0.02 -0.18 -0.07 -0.04 2.12 1.85 1u3oA12 VAL 38 HG13 0.01 -0.02 0.09 -0.04 0.97 1.00 1u3oA12 VAL 38 HG23 0.01 0.03 -0.10 -0.04 0.95 0.84 1u3oA12 GLY 39 H 0.01 0.65 0.25 -0.55 8.43 8.79 1u3oA12 GLY 39 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1u3oA12 GLY 39 HA3 0.00 0.16 0.86 -0.51 4.01 4.52 1u3oA12 GLN 40 H 0.01 0.32 -0.12 -0.55 8.47 8.12 1u3oA12 GLN 40 HA 0.00 0.10 0.52 -0.75 4.36 4.23 1u3oA12 GLN 40 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 1u3oA12 GLN 40 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1u3oA12 GLN 40 HG2 0.01 0.30 0.14 -0.04 2.40 2.80 1u3oA12 GLN 40 HG3 0.00 -0.04 -0.31 -0.04 2.39 2.00 1u3oA12 GLN 40 HE21 0.00 0.00 -0.15 -0.04 6.97 6.79 1u3oA12 GLN 40 HE22 0.01 0.09 -0.01 -0.04 7.69 7.75 1u3oA12 THR 41 H -0.00 0.16 0.18 -0.55 8.28 8.07 1u3oA12 THR 41 HA -0.01 0.26 1.06 -0.75 4.39 4.95 1u3oA12 THR 41 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 1u3oA12 THR 41 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.93 1u3oA12 VAL 42 H -0.02 0.92 0.41 -0.55 8.24 9.00 1u3oA12 VAL 42 HA -0.02 0.07 0.86 -0.75 4.13 4.29 1u3oA12 VAL 42 HB -0.02 -0.06 -0.19 -0.04 2.12 1.82 1u3oA12 VAL 42 HG13 -0.03 0.09 -0.31 -0.04 0.97 0.68 1u3oA12 VAL 42 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 1u3oA12 GLU 43 H -0.02 0.29 0.31 -0.55 8.60 8.63 1u3oA12 GLU 43 HA -0.03 0.07 0.82 -0.75 4.29 4.39 1u3oA12 GLU 43 HB2 -0.03 0.05 -0.21 -0.04 2.09 1.86 1u3oA12 GLU 43 HB3 -0.02 -0.09 -0.02 -0.04 1.99 1.82 1u3oA12 GLU 43 HG2 -0.02 0.18 0.14 -0.04 2.34 2.59 1u3oA12 GLU 43 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.20 1u3oA12 LEU 44 H -0.05 0.67 0.46 -0.55 8.37 8.90 1u3oA12 LEU 44 HA -0.10 0.06 0.32 -0.75 4.35 3.87 1u3oA12 LEU 44 HB2 -0.14 -0.09 0.13 -0.04 1.64 1.50 1u3oA12 LEU 44 HB3 -0.11 0.12 0.23 -0.04 1.64 1.83 1u3oA12 LEU 44 HG -0.06 -0.09 0.25 -0.04 1.64 1.70 1u3oA12 LEU 44 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.74 1u3oA12 LEU 44 HD23 -0.06 -0.00 -0.13 -0.04 0.89 0.66 1u3oA12 LEU 45 H -0.14 -0.02 0.07 -0.55 8.37 7.74 1u3oA12 LEU 45 HA -0.05 0.17 0.57 -0.75 4.35 4.28 1u3oA12 LEU 45 HB2 -0.11 -0.10 0.13 -0.04 1.64 1.51 1u3oA12 LEU 45 HB3 -0.05 0.07 0.06 -0.04 1.64 1.68 1u3oA12 LEU 45 HG -0.10 -0.12 0.00 -0.04 1.64 1.38 1u3oA12 LEU 45 HD13 -0.08 0.01 0.04 -0.04 0.93 0.86 1u3oA12 LEU 45 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 1u3oA12 GLU 46 H -0.16 -0.08 0.08 -0.55 8.60 7.90 1u3oA12 GLU 46 HA -0.03 0.35 0.86 -0.75 4.29 4.72 1u3oA12 GLU 46 HB2 0.04 -0.05 0.22 -0.04 2.09 2.27 1u3oA12 GLU 46 HB3 -0.00 0.07 -0.09 -0.04 1.99 1.92 1u3oA12 GLU 46 HG2 -0.21 -0.10 -0.04 -0.04 2.34 1.95 1u3oA12 GLU 46 HG3 0.13 0.12 0.10 -0.04 2.34 2.65 1u3oA12 ARG 47 H 0.06 0.16 0.20 -0.55 8.46 8.32 1u3oA12 ARG 47 HA -0.03 0.23 0.85 -0.75 4.34 4.64 1u3oA12 ARG 47 HB2 0.04 -0.05 -0.03 -0.04 1.90 1.83 1u3oA12 ARG 47 HB3 0.05 0.08 0.02 -0.04 1.80 1.91 1u3oA12 ARG 47 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 1u3oA12 ARG 47 HG3 -0.02 0.15 -0.34 -0.04 1.67 1.42 1u3oA12 ARG 47 HD2 0.00 -0.00 -0.18 -0.04 3.22 3.00 1u3oA12 ARG 47 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.09 1u3oA12 PRO 48 HA 0.69 0.08 0.51 -0.51 4.44 5.21 1u3oA12 PRO 48 HB2 0.13 0.02 0.30 -0.04 2.28 2.68 1u3oA12 PRO 48 HB3 0.27 -0.18 0.54 -0.04 2.02 2.61 1u3oA12 PRO 48 HG2 0.09 0.04 0.16 -0.04 2.03 2.28 1u3oA12 PRO 48 HG3 0.16 0.31 0.25 -0.04 2.03 2.71 1u3oA12 PRO 48 HD2 0.07 0.11 0.14 -0.04 3.68 3.96 1u3oA12 PRO 48 HD3 0.04 0.14 0.28 -0.04 3.65 4.07 1u3oA12 SER 49 H 0.30 0.69 0.34 -0.55 8.46 9.25 1u3oA12 SER 49 HA 0.06 0.16 0.57 -0.75 4.49 4.52 1u3oA12 SER 49 HB2 0.11 0.01 0.07 -0.04 3.95 4.10 1u3oA12 SER 49 HB3 0.08 -0.02 0.04 -0.04 3.93 4.00 1u3oA12 GLU 50 H 0.05 0.05 0.14 -0.55 8.60 8.30 1u3oA12 GLU 50 HA -0.09 0.15 0.54 -0.75 4.29 4.13 1u3oA12 GLU 50 HB2 -0.20 0.03 0.05 -0.04 2.09 1.93 1u3oA12 GLU 50 HB3 -0.07 -0.01 0.11 -0.04 1.99 1.97 1u3oA12 GLU 50 HG2 -0.50 -0.11 0.13 -0.04 2.34 1.82 1u3oA12 GLU 50 HG3 -0.82 0.06 -0.18 -0.04 2.34 1.36 1u3oA12 ARG 51 H -0.37 0.00 -0.12 -0.55 8.46 7.42 1u3oA12 ARG 51 HA -0.20 0.30 0.73 -0.75 4.34 4.41 1u3oA12 ARG 51 HB2 -0.31 0.05 -0.11 -0.04 1.90 1.49 1u3oA12 ARG 51 HB3 -0.46 0.08 -0.15 -0.04 1.80 1.23 1u3oA12 ARG 51 HG2 -2.05 -0.10 0.06 -0.04 1.67 -0.46 1u3oA12 ARG 51 HG3 -0.92 -0.07 -0.12 -0.04 1.67 0.52 1u3oA12 ARG 51 HD2 -0.94 0.06 -0.15 -0.04 3.22 2.15 1u3oA12 ARG 51 HD3 -3.08 -0.02 -0.08 -0.04 3.22 -0.01 1u3oA12 PRO 52 HA 0.08 0.13 0.77 -0.51 4.44 4.90 1u3oA12 PRO 52 HB2 0.02 0.02 0.10 -0.04 2.28 2.38 1u3oA12 PRO 52 HB3 0.01 0.11 0.07 -0.04 2.02 2.17 1u3oA12 PRO 52 HG2 -0.01 0.02 0.18 -0.04 2.03 2.17 1u3oA12 PRO 52 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 1u3oA12 PRO 52 HD2 -0.07 0.07 0.13 -0.04 3.68 3.77 1u3oA12 PRO 52 HD3 -0.08 0.21 0.14 -0.04 3.65 3.88 1u3oA12 GLY 53 H 0.18 0.24 0.27 -0.55 8.43 8.56 1u3oA12 GLY 53 HA2 0.07 0.07 0.36 -0.51 4.01 4.00 1u3oA12 GLY 53 HA3 0.07 0.22 0.80 -0.51 4.01 4.58 1u3oA12 TRP 54 H 0.41 0.15 0.04 -0.55 7.97 8.02 1u3oA12 TRP 54 HA -0.05 -0.10 1.01 -0.75 4.62 4.73 1u3oA12 TRP 54 HB2 -0.06 0.08 0.02 -0.04 3.23 3.23 1u3oA12 TRP 54 HB3 -0.04 -0.01 -0.06 -0.04 3.23 3.08 1u3oA12 TRP 54 HD1 -0.02 -0.03 0.11 -0.04 7.22 7.24 1u3oA12 TRP 54 HE1 -0.02 0.03 -0.07 -0.04 10.20 10.09 1u3oA12 TRP 54 HE3 -0.06 0.02 -0.11 -0.04 7.59 7.40 1u3oA12 TRP 54 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.37 1u3oA12 TRP 54 HZ3 -0.04 0.00 -0.08 -0.04 7.13 6.98 1u3oA12 TRP 54 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.11 1u3oA12 CYS 55 H -0.21 0.85 0.42 -0.55 8.50 9.01 1u3oA12 CYS 55 HA -0.61 0.06 0.52 -0.75 4.58 3.79 1u3oA12 CYS 55 HB2 -0.13 -0.00 -0.41 -0.04 2.97 2.38 1u3oA12 CYS 55 HB3 -0.18 -0.00 -0.23 -0.04 2.97 2.51 1u3oA12 LEU 56 H -0.39 0.17 0.17 -0.55 8.37 7.77 1u3oA12 LEU 56 HA -0.33 0.20 0.97 -0.75 4.35 4.44 1u3oA12 LEU 56 HB2 -0.31 -0.20 0.23 -0.04 1.64 1.31 1u3oA12 LEU 56 HB3 -0.21 0.09 0.18 -0.04 1.64 1.66 1u3oA12 LEU 56 HG -0.33 0.21 0.13 -0.04 1.64 1.61 1u3oA12 LEU 56 HD13 -1.34 0.03 -0.32 -0.04 0.93 -0.74 1u3oA12 LEU 56 HD23 -0.27 -0.05 0.02 -0.04 0.89 0.55 1u3oA12 VAL 57 H -0.14 0.49 0.06 -0.55 8.24 8.10 1u3oA12 VAL 57 HA -0.08 0.21 0.60 -0.75 4.13 4.09 1u3oA12 VAL 57 HB -0.04 0.03 -0.25 -0.04 2.12 1.83 1u3oA12 VAL 57 HG13 -0.07 0.06 -0.28 -0.04 0.97 0.64 1u3oA12 VAL 57 HG23 -0.07 -0.03 -0.24 -0.04 0.95 0.56 1u3oA12 ARG 58 H -0.05 0.62 0.03 -0.55 8.46 8.51 1u3oA12 ARG 58 HA -0.03 0.40 1.26 -0.75 4.34 5.22 1u3oA12 ARG 58 HB2 -0.03 -0.07 0.01 -0.04 1.90 1.77 1u3oA12 ARG 58 HB3 -0.04 0.23 0.05 -0.04 1.80 2.01 1u3oA12 ARG 58 HG2 -0.02 -0.04 -0.18 -0.04 1.67 1.39 1u3oA12 ARG 58 HG3 -0.02 -0.01 -0.42 -0.04 1.67 1.18 1u3oA12 ARG 58 HD2 -0.02 0.00 -0.09 -0.04 3.22 3.07 1u3oA12 ARG 58 HD3 -0.01 -0.02 -0.12 -0.04 3.22 3.02 1u3oA12 THR 59 H -0.01 0.65 0.40 -0.55 8.28 8.77 1u3oA12 THR 59 HA -0.01 0.09 1.14 -0.75 4.39 4.85 1u3oA12 THR 59 HB -0.01 0.05 -0.04 -0.04 4.32 4.29 1u3oA12 THR 59 HG23 -0.00 0.07 0.13 -0.04 1.22 1.38 1u3oA12 THR 60 H -0.01 0.12 0.23 -0.55 8.28 8.07 1u3oA12 THR 60 HA -0.01 0.25 0.90 -0.75 4.39 4.78 1u3oA12 THR 60 HB -0.01 0.04 0.06 -0.04 4.32 4.36 1u3oA12 THR 60 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1u3oA12 GLU 61 H -0.00 -0.00 0.11 -0.55 8.60 8.16 1u3oA12 GLU 61 HA -0.00 0.19 0.61 -0.75 4.29 4.33 1u3oA12 GLU 61 HB2 -0.00 -0.04 0.12 -0.04 2.09 2.12 1u3oA12 GLU 61 HB3 -0.00 0.03 0.09 -0.04 1.99 2.07 1u3oA12 GLU 61 HG2 -0.00 0.03 0.20 -0.04 2.34 2.53 1u3oA12 GLU 61 HG3 -0.00 -0.00 0.07 -0.04 2.34 2.37 1u3oA12 ARG 62 H -0.00 0.07 -0.92 -0.55 8.46 7.06 1u3oA12 ARG 62 HA -0.00 0.15 0.70 -0.75 4.34 4.43 1u3oA12 ARG 62 HB2 0.00 0.03 -0.13 -0.04 1.90 1.76 1u3oA12 ARG 62 HB3 -0.00 -0.13 -0.10 -0.04 1.80 1.53 1u3oA12 ARG 62 HG2 0.00 0.09 -0.14 -0.04 1.67 1.58 1u3oA12 ARG 62 HG3 0.00 0.10 -0.31 -0.04 1.67 1.42 1u3oA12 ARG 62 HD2 0.00 -0.04 -0.07 -0.04 3.22 3.07 1u3oA12 ARG 62 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 1u3oA12 SER 63 H -0.00 0.13 -0.08 -0.55 8.46 7.96 1u3oA12 SER 63 HA -0.00 0.02 0.48 -0.75 4.49 4.24 1u3oA12 SER 63 HB2 -0.00 -0.01 0.10 -0.04 3.95 3.99 1u3oA12 SER 63 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 1u3oA12 PRO 64 HA -0.00 -0.02 0.43 -0.51 4.44 4.33 1u3oA12 PRO 64 HB2 0.00 0.15 0.04 -0.04 2.28 2.43 1u3oA12 PRO 64 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 1u3oA12 PRO 64 HG2 0.00 0.01 0.10 -0.04 2.03 2.11 1u3oA12 PRO 64 HG3 0.00 -0.03 0.07 -0.04 2.03 2.03 1u3oA12 PRO 64 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 1u3oA12 PRO 64 HD3 0.00 0.11 0.46 -0.04 3.65 4.18 1u3oA12 PRO 65 HA -0.00 0.19 0.49 -0.51 4.44 4.60 1u3oA12 PRO 65 HB2 -0.00 -0.06 -0.01 -0.04 2.28 2.16 1u3oA12 PRO 65 HB3 -0.01 0.13 0.23 -0.04 2.02 2.33 1u3oA12 PRO 65 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.06 1u3oA12 PRO 65 HG3 -0.00 0.02 0.15 -0.04 2.03 2.15 1u3oA12 PRO 65 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1u3oA12 PRO 65 HD3 -0.00 0.04 0.22 -0.04 3.65 3.87 1u3oA12 GLN 66 H -0.00 0.27 0.38 -0.55 8.47 8.56 1u3oA12 GLN 66 HA 0.00 0.16 0.85 -0.75 4.36 4.63 1u3oA12 GLN 66 HB2 0.00 0.05 -0.07 -0.04 2.15 2.10 1u3oA12 GLN 66 HB3 0.00 -0.07 -0.02 -0.04 2.02 1.90 1u3oA12 GLN 66 HG2 0.01 0.01 0.07 -0.04 2.40 2.45 1u3oA12 GLN 66 HG3 0.01 0.15 0.03 -0.04 2.39 2.54 1u3oA12 GLN 66 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.90 1u3oA12 GLN 66 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 1u3oA12 GLU 67 H 0.00 0.21 0.16 -0.55 8.60 8.43 1u3oA12 GLU 67 HA -0.02 0.22 1.21 -0.75 4.29 4.95 1u3oA12 GLU 67 HB2 -0.01 0.06 -0.01 -0.04 2.09 2.09 1u3oA12 GLU 67 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 1u3oA12 GLU 67 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.22 1u3oA12 GLU 67 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 1u3oA12 GLY 68 H -0.04 0.35 0.34 -0.55 8.43 8.53 1u3oA12 GLY 68 HA2 0.01 0.39 1.07 -0.51 4.01 4.97 1u3oA12 GLY 68 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 1u3oA12 LEU 69 H -0.03 0.18 0.22 -0.55 8.37 8.18 1u3oA12 LEU 69 HA -0.23 0.12 0.89 -0.75 4.35 4.37 1u3oA12 LEU 69 HB2 0.01 -0.07 -0.07 -0.04 1.64 1.47 1u3oA12 LEU 69 HB3 -0.01 0.02 -0.09 -0.04 1.64 1.52 1u3oA12 LEU 69 HG -0.31 0.02 0.09 -0.04 1.64 1.40 1u3oA12 LEU 69 HD13 -0.02 0.01 -0.29 -0.04 0.93 0.59 1u3oA12 LEU 69 HD23 0.21 -0.02 -0.08 -0.04 0.89 0.96 1u3oA12 VAL 70 H -0.27 0.77 0.36 -0.55 8.24 8.55 1u3oA12 VAL 70 HA -0.43 0.09 0.52 -0.75 4.13 3.56 1u3oA12 VAL 70 HB -0.32 0.08 -0.02 -0.04 2.12 1.81 1u3oA12 VAL 70 HG13 -1.37 0.02 0.00 -0.04 0.97 -0.42 1u3oA12 VAL 70 HG23 -0.23 0.02 -0.36 -0.04 0.95 0.34 1u3oA12 PRO 71 HA 0.08 0.00 0.84 -0.51 4.44 4.85 1u3oA12 PRO 71 HB2 0.03 -0.01 0.09 -0.04 2.28 2.34 1u3oA12 PRO 71 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 1u3oA12 PRO 71 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 1u3oA12 PRO 71 HG3 -0.00 0.10 0.06 -0.04 2.03 2.15 1u3oA12 PRO 71 HD2 -0.17 0.09 0.19 -0.04 3.68 3.75 1u3oA12 PRO 71 HD3 -0.25 0.17 0.21 -0.04 3.65 3.74 1u3oA12 SER 72 H 0.06 0.74 0.61 -0.55 8.46 9.32 1u3oA12 SER 72 HA -0.03 0.01 0.12 -0.75 4.49 3.83 1u3oA12 SER 72 HB2 0.04 -0.07 -0.27 -0.04 3.95 3.61 1u3oA12 SER 72 HB3 0.03 0.02 0.05 -0.04 3.93 3.99 1u3oA12 SER 73 H 0.01 0.04 -0.53 -0.55 8.46 7.44 1u3oA12 SER 73 HA 0.01 0.09 0.36 -0.75 4.49 4.20 1u3oA12 SER 73 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 1u3oA12 SER 73 HB3 0.02 -0.00 -0.04 -0.04 3.93 3.86 1u3oA12 THR 74 H -0.02 0.58 -0.23 -0.55 8.28 8.06 1u3oA12 THR 74 HA 0.01 0.08 0.76 -0.75 4.39 4.48 1u3oA12 THR 74 HB 0.03 0.10 0.03 -0.04 4.32 4.44 1u3oA12 THR 74 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1u3oA12 LEU 75 H -0.03 0.24 -0.39 -0.55 8.37 7.65 1u3oA12 LEU 75 HA -0.04 0.10 0.74 -0.75 4.35 4.40 1u3oA12 LEU 75 HB2 -0.07 0.01 -0.21 -0.04 1.64 1.32 1u3oA12 LEU 75 HB3 -0.08 -0.10 -0.05 -0.04 1.64 1.38 1u3oA12 LEU 75 HG -0.09 0.02 -0.62 -0.04 1.64 0.91 1u3oA12 LEU 75 HD13 -0.15 0.04 -0.67 -0.04 0.93 0.10 1u3oA12 LEU 75 HD23 -0.13 -0.04 -0.50 -0.04 0.89 0.18 1u3oA12 CYS 76 H -0.04 -0.01 0.02 -0.55 8.50 7.92 1u3oA12 CYS 76 HA -0.00 0.07 0.45 -0.75 4.58 4.34 1u3oA12 CYS 76 HB2 -0.01 0.04 0.01 -0.04 2.97 2.97 1u3oA12 CYS 76 HB3 -0.02 -0.23 0.24 -0.04 2.97 2.92 1u3oA12 ILE 77 H 0.01 0.06 0.26 -0.55 8.25 8.03 1u3oA12 ILE 77 HA 0.01 0.17 0.93 -0.75 4.18 4.54 1u3oA12 ILE 77 HB 0.02 -0.07 0.02 -0.04 1.89 1.82 1u3oA12 ILE 77 HG12 0.02 0.02 0.19 -0.04 1.49 1.67 1u3oA12 ILE 77 HG13 0.03 -0.01 -0.01 -0.04 1.21 1.18 1u3oA12 ILE 77 HG23 0.01 0.05 -0.11 -0.04 0.93 0.84 1u3oA12 ILE 77 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1u3oA12 SER 78 H 0.04 0.16 0.25 -0.55 8.46 8.35 1u3oA12 SER 78 HA 0.03 0.08 0.51 -0.75 4.49 4.36 1u3oA12 SER 78 HB2 0.07 -0.02 -0.12 -0.04 3.95 3.84 1u3oA12 SER 78 HB3 0.17 -0.02 0.00 -0.04 3.93 4.04 1u3oA12 HIS 79 H 0.00 0.10 0.08 -0.55 8.41 8.04 1u3oA12 HIS 79 HA -0.00 -0.03 0.41 -0.75 4.63 4.25 1u3oA12 HIS 79 HB2 -0.00 0.11 -0.31 -0.04 3.26 3.02 1u3oA12 HIS 79 HB3 -0.00 0.03 0.06 -0.04 3.20 3.24 1u3oA12 HIS 79 HD2 -0.00 0.03 -0.00 -0.04 6.97 6.95 1u3oA12 HIS 79 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 1u3oA12 SER 80 H -0.02 0.11 0.02 -0.55 8.46 8.02 1u3oA12 SER 80 HA 0.02 0.27 0.62 -0.75 4.49 4.65 1u3oA12 SER 80 HB2 -0.01 0.01 -0.06 -0.04 3.95 3.84 1u3oA12 SER 80 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.93