============================================================================= 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 -1.228 8.693 -8.182 -99.200 -91.000 HIS 17 0.900 -5.106 4.277 -13.424 -99.200 -91.000 TRP 41 1.040 3.013 -3.158 -8.353 -99.200 -91.000 TRP6 41 1.020 0.770 -3.309 -9.040 -99.200 -91.000 HIS 66 0.900 12.955 -2.483 -4.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u3oA1 SER 14 H 0.00 0.12 0.02 -0.55 8.46 8.06 1u3oA1 SER 14 HA -0.00 -0.01 0.19 -0.75 4.49 3.91 1u3oA1 SER 14 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.93 1u3oA1 SER 14 HB3 -0.01 -0.03 -0.07 -0.04 3.93 3.79 1u3oA1 GLY 15 H -0.00 0.14 -0.05 -0.55 8.43 7.97 1u3oA1 GLY 15 HA2 0.00 0.01 0.35 -0.51 4.01 3.87 1u3oA1 GLY 15 HA3 0.00 0.18 0.77 -0.51 4.01 4.45 1u3oA1 GLY 16 H -0.01 0.24 -0.04 -0.55 8.43 8.08 1u3oA1 GLY 16 HA2 -0.01 -0.00 0.48 -0.51 4.01 3.96 1u3oA1 GLY 16 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1u3oA1 CYS 17 H -0.01 0.17 0.14 -0.55 8.50 8.25 1u3oA1 CYS 17 HA -0.03 0.47 0.96 -0.75 4.58 5.22 1u3oA1 CYS 17 HB2 -0.03 -0.01 -0.10 -0.04 2.97 2.80 1u3oA1 CYS 17 HB3 -0.02 0.05 -0.06 -0.04 2.97 2.89 1u3oA1 GLU 18 H -0.04 0.57 0.18 -0.55 8.60 8.77 1u3oA1 GLU 18 HA -0.02 0.15 0.95 -0.75 4.29 4.62 1u3oA1 GLU 18 HB2 -0.02 0.00 -0.13 -0.04 2.09 1.90 1u3oA1 GLU 18 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.92 1u3oA1 GLU 18 HG2 -0.02 0.17 -0.16 -0.04 2.34 2.28 1u3oA1 GLU 18 HG3 -0.02 -0.11 0.12 -0.04 2.34 2.30 1u3oA1 LEU 19 H -0.02 0.15 0.15 -0.55 8.37 8.10 1u3oA1 LEU 19 HA -0.03 0.02 0.58 -0.75 4.35 4.17 1u3oA1 LEU 19 HB2 -0.02 0.03 0.01 -0.04 1.64 1.62 1u3oA1 LEU 19 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.57 1u3oA1 LEU 19 HG -0.01 -0.00 0.11 -0.04 1.64 1.70 1u3oA1 LEU 19 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1u3oA1 LEU 19 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 1u3oA1 THR 20 H -0.03 0.41 0.24 -0.55 8.28 8.35 1u3oA1 THR 20 HA -0.03 0.14 0.83 -0.75 4.39 4.58 1u3oA1 THR 20 HB -0.05 0.02 -0.09 -0.04 4.32 4.15 1u3oA1 THR 20 HG23 -0.07 -0.04 0.08 -0.04 1.22 1.15 1u3oA1 VAL 21 H -0.03 0.18 0.22 -0.55 8.24 8.06 1u3oA1 VAL 21 HA -0.02 0.26 1.17 -0.75 4.13 4.78 1u3oA1 VAL 21 HB -0.01 0.08 -0.09 -0.04 2.12 2.06 1u3oA1 VAL 21 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.67 1u3oA1 VAL 21 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.90 1u3oA1 VAL 22 H -0.02 0.28 0.14 -0.55 8.24 8.10 1u3oA1 VAL 22 HA -0.03 0.17 0.59 -0.75 4.13 4.10 1u3oA1 VAL 22 HB 0.01 0.08 -0.17 -0.04 2.12 1.99 1u3oA1 VAL 22 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.81 1u3oA1 VAL 22 HG23 0.00 -0.09 0.00 -0.04 0.95 0.82 1u3oA1 LEU 23 H -0.02 0.18 -0.39 -0.55 8.37 7.60 1u3oA1 LEU 23 HA -0.01 0.07 0.49 -0.75 4.35 4.15 1u3oA1 LEU 23 HB2 -0.01 0.31 0.08 -0.04 1.64 1.97 1u3oA1 LEU 23 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 1u3oA1 LEU 23 HG -0.03 -0.12 -0.47 -0.04 1.64 0.98 1u3oA1 LEU 23 HD13 -0.03 0.00 -0.07 -0.04 0.93 0.79 1u3oA1 LEU 23 HD23 -0.02 0.02 -0.18 -0.04 0.89 0.67 1u3oA1 GLN 24 H 0.01 0.20 -0.06 -0.55 8.47 8.08 1u3oA1 GLN 24 HA 0.02 0.12 0.74 -0.75 4.36 4.49 1u3oA1 GLN 24 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 1u3oA1 GLN 24 HB3 0.02 0.08 -0.25 -0.04 2.02 1.83 1u3oA1 GLN 24 HG2 0.03 -0.06 -0.14 -0.04 2.40 2.19 1u3oA1 GLN 24 HG3 0.09 0.07 -0.31 -0.04 2.39 2.20 1u3oA1 GLN 24 HE21 0.03 0.04 -0.10 -0.04 6.97 6.90 1u3oA1 GLN 24 HE22 0.05 -0.03 -0.05 -0.04 7.69 7.62 1u3oA1 ASP 25 H 0.04 0.12 0.15 -0.55 8.40 8.16 1u3oA1 ASP 25 HA 0.06 0.03 0.34 -0.75 4.63 4.30 1u3oA1 ASP 25 HB2 0.02 0.04 -0.00 -0.04 2.71 2.73 1u3oA1 ASP 25 HB3 0.03 0.09 0.32 -0.04 2.70 3.10 1u3oA1 PHE 26 H 0.13 0.72 0.33 -0.55 8.34 8.97 1u3oA1 PHE 26 HA 0.01 0.13 0.78 -0.75 4.62 4.78 1u3oA1 PHE 26 HB2 0.00 0.08 -0.20 -0.04 3.15 2.99 1u3oA1 PHE 26 HB3 -0.00 -0.06 -0.01 -0.04 3.06 2.94 1u3oA1 PHE 26 HD2 0.01 0.02 -0.13 -0.04 7.28 7.15 1u3oA1 PHE 26 HE2 0.05 -0.12 -0.01 -0.04 7.38 7.25 1u3oA1 PHE 26 HZ 0.08 -0.07 0.03 -0.04 7.32 7.31 1u3oA1 SER 27 H -1.18 0.26 0.21 -0.55 8.46 7.20 1u3oA1 SER 27 HA -0.07 0.03 1.02 -0.75 4.49 4.72 1u3oA1 SER 27 HB2 -0.16 0.10 0.00 -0.04 3.95 3.85 1u3oA1 SER 27 HB3 -0.12 0.00 0.02 -0.04 3.93 3.79 1u3oA1 ALA 28 H 0.03 0.01 -0.27 -0.55 8.40 7.61 1u3oA1 ALA 28 HA 0.26 -0.00 0.23 -0.75 4.34 4.08 1u3oA1 ALA 28 HB3 0.08 -0.02 -0.23 -0.04 1.41 1.20 1u3oA1 ALA 29 H 0.18 0.06 0.13 -0.55 8.40 8.22 1u3oA1 ALA 29 HA 0.02 0.07 0.37 -0.75 4.34 4.05 1u3oA1 ALA 29 HB3 0.11 0.04 0.03 -0.04 1.41 1.55 1u3oA1 HIS 30 H 0.39 -0.01 0.16 -0.55 8.41 8.41 1u3oA1 HIS 30 HA 0.05 0.29 0.89 -0.75 4.63 5.10 1u3oA1 HIS 30 HB2 0.07 -0.03 -0.04 -0.04 3.26 3.23 1u3oA1 HIS 30 HB3 0.06 -0.04 0.14 -0.04 3.20 3.31 1u3oA1 HIS 30 HD2 0.06 0.00 -0.02 -0.04 6.97 6.97 1u3oA1 HIS 30 HE1 0.13 0.05 -0.06 -0.04 7.75 7.83 1u3oA1 SER 31 H 0.15 0.14 0.13 -0.55 8.46 8.34 1u3oA1 SER 31 HA 0.06 0.12 0.40 -0.75 4.49 4.31 1u3oA1 SER 31 HB2 0.06 0.04 0.15 -0.04 3.95 4.15 1u3oA1 SER 31 HB3 0.08 -0.10 0.17 -0.04 3.93 4.04 1u3oA1 SER 32 H 0.08 0.04 -0.09 -0.55 8.46 7.94 1u3oA1 SER 32 HA 0.03 0.25 0.68 -0.75 4.49 4.70 1u3oA1 SER 32 HB2 0.01 -0.00 0.05 -0.04 3.95 3.96 1u3oA1 SER 32 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 1u3oA1 GLU 33 H 0.09 0.47 -0.70 -0.55 8.60 7.90 1u3oA1 GLU 33 HA 0.06 0.01 0.97 -0.75 4.29 4.57 1u3oA1 GLU 33 HB2 0.18 0.26 0.18 -0.04 2.09 2.66 1u3oA1 GLU 33 HB3 0.21 -0.07 0.15 -0.04 1.99 2.24 1u3oA1 GLU 33 HG2 0.04 0.06 -0.01 -0.04 2.34 2.39 1u3oA1 GLU 33 HG3 0.19 -0.12 0.01 -0.04 2.34 2.38 1u3oA1 LEU 34 H 0.13 0.17 0.25 -0.55 8.37 8.37 1u3oA1 LEU 34 HA 0.06 0.13 0.68 -0.75 4.35 4.47 1u3oA1 LEU 34 HB2 0.04 0.05 -0.06 -0.04 1.64 1.63 1u3oA1 LEU 34 HB3 0.03 0.13 0.01 -0.04 1.64 1.78 1u3oA1 LEU 34 HG 0.03 0.06 -0.41 -0.04 1.64 1.28 1u3oA1 LEU 34 HD13 0.02 0.00 -0.33 -0.04 0.93 0.59 1u3oA1 LEU 34 HD23 0.01 -0.00 -0.36 -0.04 0.89 0.49 1u3oA1 SER 35 H 0.04 0.20 0.18 -0.55 8.46 8.34 1u3oA1 SER 35 HA 0.08 0.23 0.97 -0.75 4.49 5.02 1u3oA1 SER 35 HB2 0.01 0.09 0.07 -0.04 3.95 4.08 1u3oA1 SER 35 HB3 -0.00 -0.09 0.22 -0.04 3.93 4.02 1u3oA1 ILE 36 H 0.12 0.73 0.41 -0.55 8.25 8.97 1u3oA1 ILE 36 HA 0.04 0.18 0.87 -0.75 4.18 4.51 1u3oA1 ILE 36 HB 0.04 0.02 -0.02 -0.04 1.89 1.89 1u3oA1 ILE 36 HG12 0.18 -0.11 0.08 -0.04 1.49 1.60 1u3oA1 ILE 36 HG13 0.05 0.04 -0.13 -0.04 1.21 1.13 1u3oA1 ILE 36 HG23 0.02 0.03 -0.23 -0.04 0.93 0.71 1u3oA1 ILE 36 HD13 0.18 -0.04 -0.24 -0.04 0.88 0.75 1u3oA1 GLN 37 H 0.02 0.20 0.13 -0.55 8.47 8.29 1u3oA1 GLN 37 HA 0.03 0.07 0.93 -0.75 4.36 4.64 1u3oA1 GLN 37 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.09 1u3oA1 GLN 37 HB3 0.01 0.12 -0.10 -0.04 2.02 2.00 1u3oA1 GLN 37 HG2 0.01 0.02 -0.00 -0.04 2.40 2.38 1u3oA1 GLN 37 HG3 0.02 0.10 -0.07 -0.04 2.39 2.40 1u3oA1 GLN 37 HE21 0.01 0.02 -0.05 -0.04 6.97 6.90 1u3oA1 GLN 37 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1u3oA1 VAL 38 H 0.02 0.07 -0.01 -0.55 8.24 7.77 1u3oA1 VAL 38 HA 0.01 0.24 0.05 -0.75 4.13 3.67 1u3oA1 VAL 38 HB 0.02 -0.19 -0.08 -0.04 2.12 1.83 1u3oA1 VAL 38 HG13 0.01 -0.03 0.08 -0.04 0.97 0.99 1u3oA1 VAL 38 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 1u3oA1 GLY 39 H 0.00 0.58 0.25 -0.55 8.43 8.71 1u3oA1 GLY 39 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.84 1u3oA1 GLY 39 HA3 0.00 0.17 0.87 -0.51 4.01 4.54 1u3oA1 GLN 40 H 0.00 0.34 -0.06 -0.55 8.47 8.21 1u3oA1 GLN 40 HA -0.00 0.12 0.56 -0.75 4.36 4.29 1u3oA1 GLN 40 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.20 1u3oA1 GLN 40 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1u3oA1 GLN 40 HG2 0.00 0.27 0.14 -0.04 2.40 2.77 1u3oA1 GLN 40 HG3 -0.00 -0.03 -0.31 -0.04 2.39 2.00 1u3oA1 GLN 40 HE21 -0.00 0.01 -0.17 -0.04 6.97 6.76 1u3oA1 GLN 40 HE22 0.01 0.09 -0.02 -0.04 7.69 7.72 1u3oA1 THR 41 H -0.01 0.16 0.19 -0.55 8.28 8.07 1u3oA1 THR 41 HA -0.02 0.26 1.10 -0.75 4.39 4.98 1u3oA1 THR 41 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 1u3oA1 THR 41 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.98 1u3oA1 VAL 42 H -0.03 0.94 0.42 -0.55 8.24 9.03 1u3oA1 VAL 42 HA -0.02 0.04 0.78 -0.75 4.13 4.18 1u3oA1 VAL 42 HB -0.02 -0.06 -0.25 -0.04 2.12 1.74 1u3oA1 VAL 42 HG13 -0.04 0.10 -0.39 -0.04 0.97 0.60 1u3oA1 VAL 42 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 1u3oA1 GLU 43 H -0.03 0.28 0.31 -0.55 8.60 8.62 1u3oA1 GLU 43 HA -0.04 0.05 0.86 -0.75 4.29 4.41 1u3oA1 GLU 43 HB2 -0.03 0.05 -0.20 -0.04 2.09 1.87 1u3oA1 GLU 43 HB3 -0.02 -0.09 -0.01 -0.04 1.99 1.82 1u3oA1 GLU 43 HG2 -0.03 0.17 0.14 -0.04 2.34 2.58 1u3oA1 GLU 43 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.22 1u3oA1 LEU 44 H -0.06 0.50 0.44 -0.55 8.37 8.71 1u3oA1 LEU 44 HA -0.11 0.01 0.26 -0.75 4.35 3.75 1u3oA1 LEU 44 HB2 -0.16 -0.17 0.13 -0.04 1.64 1.41 1u3oA1 LEU 44 HB3 -0.12 0.16 0.23 -0.04 1.64 1.87 1u3oA1 LEU 44 HG -0.06 0.16 0.11 -0.04 1.64 1.81 1u3oA1 LEU 44 HD13 -0.07 -0.07 -0.20 -0.04 0.93 0.55 1u3oA1 LEU 44 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.78 1u3oA1 LEU 45 H -0.15 -0.02 0.04 -0.55 8.37 7.70 1u3oA1 LEU 45 HA -0.06 0.14 0.57 -0.75 4.35 4.24 1u3oA1 LEU 45 HB2 -0.13 -0.10 0.13 -0.04 1.64 1.50 1u3oA1 LEU 45 HB3 -0.06 0.04 0.04 -0.04 1.64 1.62 1u3oA1 LEU 45 HG -0.12 -0.11 -0.00 -0.04 1.64 1.37 1u3oA1 LEU 45 HD13 -0.10 0.01 0.04 -0.04 0.93 0.84 1u3oA1 LEU 45 HD23 -0.05 0.03 -0.05 -0.04 0.89 0.78 1u3oA1 GLU 46 H -0.19 -0.05 0.07 -0.55 8.60 7.88 1u3oA1 GLU 46 HA -0.04 0.33 0.89 -0.75 4.29 4.72 1u3oA1 GLU 46 HB2 0.04 -0.04 0.20 -0.04 2.09 2.24 1u3oA1 GLU 46 HB3 -0.01 0.03 -0.08 -0.04 1.99 1.89 1u3oA1 GLU 46 HG2 -0.28 -0.10 -0.03 -0.04 2.34 1.89 1u3oA1 GLU 46 HG3 0.07 0.20 0.10 -0.04 2.34 2.66 1u3oA1 ARG 47 H 0.05 0.14 0.19 -0.55 8.46 8.29 1u3oA1 ARG 47 HA -0.04 0.28 0.92 -0.75 4.34 4.75 1u3oA1 ARG 47 HB2 0.06 -0.12 0.05 -0.04 1.90 1.85 1u3oA1 ARG 47 HB3 0.04 0.06 0.14 -0.04 1.80 2.00 1u3oA1 ARG 47 HG2 0.00 0.05 -0.09 -0.04 1.67 1.59 1u3oA1 ARG 47 HG3 -0.01 -0.02 -0.63 -0.04 1.67 0.97 1u3oA1 ARG 47 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.13 1u3oA1 ARG 47 HD3 0.02 0.01 -0.04 -0.04 3.22 3.18 1u3oA1 PRO 48 HA 0.72 0.15 0.68 -0.51 4.44 5.48 1u3oA1 PRO 48 HB2 0.25 -0.10 0.42 -0.04 2.28 2.81 1u3oA1 PRO 48 HB3 0.36 0.29 0.35 -0.04 2.02 2.98 1u3oA1 PRO 48 HG2 0.13 -0.02 0.09 -0.04 2.03 2.20 1u3oA1 PRO 48 HG3 0.13 0.05 0.17 -0.04 2.03 2.34 1u3oA1 PRO 48 HD2 0.07 0.07 0.16 -0.04 3.68 3.95 1u3oA1 PRO 48 HD3 0.03 0.17 0.29 -0.04 3.65 4.09 1u3oA1 SER 49 H 0.16 0.06 -0.64 -0.55 8.46 7.49 1u3oA1 SER 49 HA 0.04 0.12 0.40 -0.75 4.49 4.29 1u3oA1 SER 49 HB2 0.06 -0.05 0.05 -0.04 3.95 3.97 1u3oA1 SER 49 HB3 0.05 0.02 -0.02 -0.04 3.93 3.95 1u3oA1 GLU 50 H 0.12 0.06 -0.06 -0.55 8.60 8.17 1u3oA1 GLU 50 HA -0.02 0.13 0.48 -0.75 4.29 4.12 1u3oA1 GLU 50 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 1u3oA1 GLU 50 HB3 0.04 -0.03 0.08 -0.04 1.99 2.05 1u3oA1 GLU 50 HG2 0.24 -0.04 0.11 -0.04 2.34 2.61 1u3oA1 GLU 50 HG3 -0.21 0.06 -0.19 -0.04 2.34 1.95 1u3oA1 ARG 51 H 0.03 -0.02 -0.28 -0.55 8.46 7.63 1u3oA1 ARG 51 HA -0.30 0.28 0.85 -0.75 4.34 4.43 1u3oA1 ARG 51 HB2 -1.90 -0.07 0.00 -0.04 1.90 -0.10 1u3oA1 ARG 51 HB3 -1.48 -0.08 -0.10 -0.04 1.80 0.09 1u3oA1 ARG 51 HG2 -1.30 -0.04 -0.09 -0.04 1.67 0.20 1u3oA1 ARG 51 HG3 -0.55 0.08 -0.02 -0.04 1.67 1.14 1u3oA1 ARG 51 HD2 -0.39 0.28 -0.35 -0.04 3.22 2.73 1u3oA1 ARG 51 HD3 -0.72 -0.10 -0.22 -0.04 3.22 2.14 1u3oA1 PRO 52 HA 0.13 0.16 0.77 -0.51 4.44 4.98 1u3oA1 PRO 52 HB2 0.05 -0.00 0.07 -0.04 2.28 2.36 1u3oA1 PRO 52 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 1u3oA1 PRO 52 HG2 -0.01 -0.00 0.17 -0.04 2.03 2.14 1u3oA1 PRO 52 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 1u3oA1 PRO 52 HD2 -0.11 0.05 0.16 -0.04 3.68 3.74 1u3oA1 PRO 52 HD3 -0.10 0.27 0.13 -0.04 3.65 3.91 1u3oA1 GLY 53 H 0.26 0.23 0.28 -0.55 8.43 8.66 1u3oA1 GLY 53 HA2 0.12 0.02 0.37 -0.51 4.01 4.00 1u3oA1 GLY 53 HA3 0.10 0.26 0.92 -0.51 4.01 4.79 1u3oA1 TRP 54 H 0.46 0.23 -0.04 -0.55 7.97 8.07 1u3oA1 TRP 54 HA -0.05 -0.03 1.13 -0.75 4.62 4.91 1u3oA1 TRP 54 HB2 -0.06 0.09 -0.00 -0.04 3.23 3.22 1u3oA1 TRP 54 HB3 -0.03 0.00 -0.18 -0.04 3.23 2.98 1u3oA1 TRP 54 HD1 -0.00 0.07 0.11 -0.04 7.22 7.36 1u3oA1 TRP 54 HE1 -0.01 0.09 0.10 -0.04 10.20 10.35 1u3oA1 TRP 54 HE3 -0.07 0.02 -0.12 -0.04 7.59 7.38 1u3oA1 TRP 54 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.33 1u3oA1 TRP 54 HZ3 -0.06 -0.00 -0.09 -0.04 7.13 6.94 1u3oA1 TRP 54 HH2 -0.03 0.00 -0.06 -0.04 7.19 7.06 1u3oA1 CYS 55 H -0.21 0.86 0.37 -0.55 8.50 8.97 1u3oA1 CYS 55 HA -0.64 0.04 0.45 -0.75 4.58 3.68 1u3oA1 CYS 55 HB2 -0.14 -0.09 -0.48 -0.04 2.97 2.22 1u3oA1 CYS 55 HB3 -0.20 0.05 -0.28 -0.04 2.97 2.50 1u3oA1 LEU 56 H -0.42 0.16 0.13 -0.55 8.37 7.70 1u3oA1 LEU 56 HA -0.33 0.21 0.95 -0.75 4.35 4.42 1u3oA1 LEU 56 HB2 -0.35 -0.21 0.21 -0.04 1.64 1.25 1u3oA1 LEU 56 HB3 -0.23 0.08 0.18 -0.04 1.64 1.63 1u3oA1 LEU 56 HG -0.33 0.22 0.13 -0.04 1.64 1.61 1u3oA1 LEU 56 HD13 -1.31 0.03 -0.33 -0.04 0.93 -0.71 1u3oA1 LEU 56 HD23 -0.32 -0.06 0.01 -0.04 0.89 0.48 1u3oA1 VAL 57 H -0.15 0.49 0.07 -0.55 8.24 8.10 1u3oA1 VAL 57 HA -0.09 0.20 0.54 -0.75 4.13 4.03 1u3oA1 VAL 57 HB -0.05 0.01 -0.27 -0.04 2.12 1.77 1u3oA1 VAL 57 HG13 -0.08 0.07 -0.27 -0.04 0.97 0.65 1u3oA1 VAL 57 HG23 -0.09 -0.02 -0.25 -0.04 0.95 0.55 1u3oA1 ARG 58 H -0.06 0.59 -0.07 -0.55 8.46 8.38 1u3oA1 ARG 58 HA -0.03 0.27 1.15 -0.75 4.34 4.97 1u3oA1 ARG 58 HB2 -0.04 -0.08 0.08 -0.04 1.90 1.81 1u3oA1 ARG 58 HB3 -0.05 0.21 0.08 -0.04 1.80 2.00 1u3oA1 ARG 58 HG2 -0.03 -0.07 -0.17 -0.04 1.67 1.36 1u3oA1 ARG 58 HG3 -0.02 0.04 -0.31 -0.04 1.67 1.34 1u3oA1 ARG 58 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.03 1u3oA1 ARG 58 HD3 -0.02 -0.05 -0.10 -0.04 3.22 3.02 1u3oA1 THR 59 H -0.02 0.69 0.37 -0.55 8.28 8.78 1u3oA1 THR 59 HA -0.01 0.08 1.10 -0.75 4.39 4.80 1u3oA1 THR 59 HB -0.01 0.04 -0.03 -0.04 4.32 4.28 1u3oA1 THR 59 HG23 -0.00 0.04 0.11 -0.04 1.22 1.32 1u3oA1 THR 60 H -0.01 0.09 0.25 -0.55 8.28 8.07 1u3oA1 THR 60 HA -0.01 0.26 0.93 -0.75 4.39 4.82 1u3oA1 THR 60 HB -0.01 0.05 -0.04 -0.04 4.32 4.28 1u3oA1 THR 60 HG23 -0.01 0.01 0.01 -0.04 1.22 1.18 1u3oA1 GLU 61 H -0.01 -0.01 0.13 -0.55 8.60 8.16 1u3oA1 GLU 61 HA -0.00 0.20 0.65 -0.75 4.29 4.38 1u3oA1 GLU 61 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.12 1u3oA1 GLU 61 HB3 -0.00 0.04 0.10 -0.04 1.99 2.09 1u3oA1 GLU 61 HG2 -0.00 0.03 0.17 -0.04 2.34 2.49 1u3oA1 GLU 61 HG3 -0.00 0.01 0.07 -0.04 2.34 2.37 1u3oA1 ARG 62 H -0.00 0.09 -0.92 -0.55 8.46 7.07 1u3oA1 ARG 62 HA -0.00 0.14 0.68 -0.75 4.34 4.41 1u3oA1 ARG 62 HB2 -0.00 -0.16 -0.13 -0.04 1.90 1.56 1u3oA1 ARG 62 HB3 -0.00 0.14 -0.11 -0.04 1.80 1.79 1u3oA1 ARG 62 HG2 -0.00 0.07 0.02 -0.04 1.67 1.72 1u3oA1 ARG 62 HG3 -0.00 -0.05 -0.22 -0.04 1.67 1.36 1u3oA1 ARG 62 HD2 0.00 -0.05 -0.07 -0.04 3.22 3.06 1u3oA1 ARG 62 HD3 0.00 0.05 -0.08 -0.04 3.22 3.15 1u3oA1 SER 63 H -0.00 0.13 -0.07 -0.55 8.46 7.97 1u3oA1 SER 63 HA -0.00 0.03 0.50 -0.75 4.49 4.27 1u3oA1 SER 63 HB2 -0.00 0.03 -0.02 -0.04 3.95 3.92 1u3oA1 SER 63 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 1u3oA1 PRO 64 HA -0.00 -0.02 0.44 -0.51 4.44 4.34 1u3oA1 PRO 64 HB2 0.00 0.12 0.05 -0.04 2.28 2.41 1u3oA1 PRO 64 HB3 0.00 -0.06 0.13 -0.04 2.02 2.05 1u3oA1 PRO 64 HG2 0.00 0.08 0.11 -0.04 2.03 2.19 1u3oA1 PRO 64 HG3 0.00 -0.03 0.11 -0.04 2.03 2.07 1u3oA1 PRO 64 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 1u3oA1 PRO 64 HD3 0.00 0.04 0.24 -0.04 3.65 3.88 1u3oA1 PRO 65 HA -0.00 0.12 0.46 -0.51 4.44 4.51 1u3oA1 PRO 65 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.26 1u3oA1 PRO 65 HB3 -0.01 0.01 0.35 -0.04 2.02 2.33 1u3oA1 PRO 65 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.03 1u3oA1 PRO 65 HG3 -0.00 -0.01 0.10 -0.04 2.03 2.08 1u3oA1 PRO 65 HD2 -0.00 0.02 0.25 -0.04 3.68 3.91 1u3oA1 PRO 65 HD3 -0.00 0.09 0.18 -0.04 3.65 3.87 1u3oA1 GLN 66 H -0.01 0.28 0.45 -0.55 8.47 8.64 1u3oA1 GLN 66 HA 0.00 0.19 0.80 -0.75 4.36 4.60 1u3oA1 GLN 66 HB2 0.00 0.06 -0.11 -0.04 2.15 2.06 1u3oA1 GLN 66 HB3 0.00 -0.06 -0.05 -0.04 2.02 1.86 1u3oA1 GLN 66 HG2 0.01 0.00 0.08 -0.04 2.40 2.46 1u3oA1 GLN 66 HG3 0.01 0.14 0.13 -0.04 2.39 2.63 1u3oA1 GLN 66 HE21 0.01 -0.05 0.02 -0.04 6.97 6.90 1u3oA1 GLN 66 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 1u3oA1 GLU 67 H 0.00 0.27 0.17 -0.55 8.60 8.49 1u3oA1 GLU 67 HA -0.03 0.20 1.11 -0.75 4.29 4.82 1u3oA1 GLU 67 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.08 1u3oA1 GLU 67 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 1u3oA1 GLU 67 HG2 -0.01 0.02 -0.23 -0.04 2.34 2.08 1u3oA1 GLU 67 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.26 1u3oA1 GLY 68 H -0.06 0.31 0.31 -0.55 8.43 8.44 1u3oA1 GLY 68 HA2 -0.01 0.29 1.08 -0.51 4.01 4.87 1u3oA1 GLY 68 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 1u3oA1 LEU 69 H -0.08 0.16 0.22 -0.55 8.37 8.13 1u3oA1 LEU 69 HA -0.24 0.12 0.88 -0.75 4.35 4.35 1u3oA1 LEU 69 HB2 -0.11 -0.07 -0.07 -0.04 1.64 1.35 1u3oA1 LEU 69 HB3 -0.11 0.03 -0.09 -0.04 1.64 1.43 1u3oA1 LEU 69 HG -0.27 0.02 0.08 -0.04 1.64 1.43 1u3oA1 LEU 69 HD13 -0.06 -0.02 -0.31 -0.04 0.93 0.49 1u3oA1 LEU 69 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.93 1u3oA1 VAL 70 H -0.27 0.69 0.33 -0.55 8.24 8.44 1u3oA1 VAL 70 HA -0.42 0.09 0.50 -0.75 4.13 3.55 1u3oA1 VAL 70 HB -0.34 0.07 -0.04 -0.04 2.12 1.77 1u3oA1 VAL 70 HG13 -1.60 0.02 0.05 -0.04 0.97 -0.60 1u3oA1 VAL 70 HG23 -0.29 0.02 -0.38 -0.04 0.95 0.26 1u3oA1 PRO 71 HA 0.08 0.03 0.89 -0.51 4.44 4.93 1u3oA1 PRO 71 HB2 0.02 -0.01 0.14 -0.04 2.28 2.39 1u3oA1 PRO 71 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 1u3oA1 PRO 71 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.03 1u3oA1 PRO 71 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 1u3oA1 PRO 71 HD2 -0.18 0.08 0.18 -0.04 3.68 3.72 1u3oA1 PRO 71 HD3 -0.23 0.17 0.21 -0.04 3.65 3.75 1u3oA1 SER 72 H 0.05 0.71 0.16 -0.55 8.46 8.83 1u3oA1 SER 72 HA -0.05 0.10 0.14 -0.75 4.49 3.92 1u3oA1 SER 72 HB2 0.02 -0.00 -0.18 -0.04 3.95 3.75 1u3oA1 SER 72 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.90 1u3oA1 SER 73 H -0.01 0.08 -0.54 -0.55 8.46 7.44 1u3oA1 SER 73 HA -0.03 0.08 0.35 -0.75 4.49 4.14 1u3oA1 SER 73 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 1u3oA1 SER 73 HB3 0.00 0.03 -0.06 -0.04 3.93 3.86 1u3oA1 THR 74 H -0.04 0.66 -0.26 -0.55 8.28 8.09 1u3oA1 THR 74 HA -0.01 0.05 0.78 -0.75 4.39 4.46 1u3oA1 THR 74 HB 0.02 0.11 0.03 -0.04 4.32 4.44 1u3oA1 THR 74 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 1u3oA1 LEU 75 H -0.05 0.46 -0.42 -0.55 8.37 7.81 1u3oA1 LEU 75 HA -0.06 0.07 0.69 -0.75 4.35 4.30 1u3oA1 LEU 75 HB2 -0.10 -0.08 -0.28 -0.04 1.64 1.14 1u3oA1 LEU 75 HB3 -0.10 0.06 -0.24 -0.04 1.64 1.32 1u3oA1 LEU 75 HG -0.11 0.15 -0.73 -0.04 1.64 0.90 1u3oA1 LEU 75 HD13 -0.17 0.02 -0.65 -0.04 0.93 0.09 1u3oA1 LEU 75 HD23 -0.16 -0.05 -0.62 -0.04 0.89 0.02 1u3oA1 CYS 76 H -0.04 0.33 0.08 -0.55 8.50 8.32 1u3oA1 CYS 76 HA -0.03 0.04 0.45 -0.75 4.58 4.29 1u3oA1 CYS 76 HB2 -0.03 0.19 0.32 -0.04 2.97 3.41 1u3oA1 CYS 76 HB3 -0.03 -0.12 0.24 -0.04 2.97 3.03 1u3oA1 ILE 77 H -0.03 0.18 0.27 -0.55 8.25 8.12 1u3oA1 ILE 77 HA -0.01 0.17 0.86 -0.75 4.18 4.44 1u3oA1 ILE 77 HB 0.05 -0.22 0.15 -0.04 1.89 1.83 1u3oA1 ILE 77 HG12 -0.05 0.04 -0.38 -0.04 1.49 1.06 1u3oA1 ILE 77 HG13 -0.14 -0.07 -0.09 -0.04 1.21 0.87 1u3oA1 ILE 77 HG23 -0.03 0.14 -0.24 -0.04 0.93 0.76 1u3oA1 ILE 77 HD13 -0.07 0.09 0.02 -0.04 0.88 0.88 1u3oA1 SER 78 H 0.06 -0.02 0.16 -0.55 8.46 8.12 1u3oA1 SER 78 HA 0.03 0.25 0.98 -0.75 4.49 5.00 1u3oA1 SER 78 HB2 0.03 0.06 -0.03 -0.04 3.95 3.98 1u3oA1 SER 78 HB3 0.02 0.03 -0.06 -0.04 3.93 3.88 1u3oA1 HIS 79 H 0.14 -0.07 0.12 -0.55 8.41 8.05 1u3oA1 HIS 79 HA 0.02 -0.06 0.41 -0.75 4.63 4.24 1u3oA1 HIS 79 HB2 0.01 0.03 -0.50 -0.04 3.26 2.76 1u3oA1 HIS 79 HB3 0.01 0.07 0.05 -0.04 3.20 3.28 1u3oA1 HIS 79 HD2 0.03 -0.07 0.06 -0.04 6.97 6.94 1u3oA1 HIS 79 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 1u3oA1 SER 80 H -0.10 0.09 0.03 -0.55 8.46 7.94 1u3oA1 SER 80 HA 0.01 0.27 0.55 -0.75 4.49 4.56 1u3oA1 SER 80 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.86 1u3oA1 SER 80 HB3 -0.04 0.01 0.08 -0.04 3.93 3.93