============================================================================= 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 -1.460 8.721 -7.941 -99.200 -91.000 HIS 17 0.900 -6.764 2.116 -14.104 -99.200 -91.000 TRP 41 1.040 2.766 -3.139 -8.198 -99.200 -91.000 TRP6 41 1.020 0.496 -3.227 -8.801 -99.200 -91.000 HIS 66 0.900 14.574 -1.278 -3.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u3oA17 SER 14 H 0.03 0.03 0.11 -0.55 8.46 8.09 1u3oA17 SER 14 HA 0.01 -0.01 0.14 -0.75 4.49 3.88 1u3oA17 SER 14 HB2 0.02 -0.02 -0.00 -0.04 3.95 3.90 1u3oA17 SER 14 HB3 0.01 -0.06 0.07 -0.04 3.93 3.92 1u3oA17 GLY 15 H 0.01 0.11 -0.04 -0.55 8.43 7.96 1u3oA17 GLY 15 HA2 0.01 0.12 0.55 -0.51 4.01 4.18 1u3oA17 GLY 15 HA3 0.01 0.04 0.38 -0.51 4.01 3.93 1u3oA17 GLY 16 H -0.00 0.32 0.19 -0.55 8.43 8.39 1u3oA17 GLY 16 HA2 -0.01 0.11 0.52 -0.51 4.01 4.12 1u3oA17 GLY 16 HA3 -0.01 0.00 0.32 -0.51 4.01 3.81 1u3oA17 CYS 17 H -0.02 0.18 0.17 -0.55 8.50 8.29 1u3oA17 CYS 17 HA -0.03 0.46 0.96 -0.75 4.58 5.22 1u3oA17 CYS 17 HB2 -0.03 -0.03 -0.09 -0.04 2.97 2.77 1u3oA17 CYS 17 HB3 -0.03 0.05 -0.06 -0.04 2.97 2.90 1u3oA17 GLU 18 H -0.04 0.48 0.20 -0.55 8.60 8.69 1u3oA17 GLU 18 HA -0.02 0.17 0.95 -0.75 4.29 4.63 1u3oA17 GLU 18 HB2 -0.03 0.00 -0.14 -0.04 2.09 1.89 1u3oA17 GLU 18 HB3 -0.04 -0.00 -0.02 -0.04 1.99 1.88 1u3oA17 GLU 18 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.22 1u3oA17 GLU 18 HG3 -0.03 0.22 -0.17 -0.04 2.34 2.32 1u3oA17 LEU 19 H -0.02 0.15 0.14 -0.55 8.37 8.10 1u3oA17 LEU 19 HA -0.03 0.01 0.55 -0.75 4.35 4.13 1u3oA17 LEU 19 HB2 -0.02 0.03 0.00 -0.04 1.64 1.61 1u3oA17 LEU 19 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.57 1u3oA17 LEU 19 HG -0.02 -0.01 0.11 -0.04 1.64 1.69 1u3oA17 LEU 19 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1u3oA17 LEU 19 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 1u3oA17 THR 20 H -0.03 0.41 0.22 -0.55 8.28 8.32 1u3oA17 THR 20 HA -0.03 0.14 0.82 -0.75 4.39 4.56 1u3oA17 THR 20 HB -0.06 0.02 -0.10 -0.04 4.32 4.13 1u3oA17 THR 20 HG23 -0.07 -0.04 0.05 -0.04 1.22 1.12 1u3oA17 VAL 21 H -0.03 0.18 0.23 -0.55 8.24 8.07 1u3oA17 VAL 21 HA -0.02 0.27 1.17 -0.75 4.13 4.80 1u3oA17 VAL 21 HB -0.01 0.08 -0.07 -0.04 2.12 2.08 1u3oA17 VAL 21 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 1u3oA17 VAL 21 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.91 1u3oA17 VAL 22 H -0.01 0.29 0.15 -0.55 8.24 8.11 1u3oA17 VAL 22 HA -0.02 0.17 0.65 -0.75 4.13 4.17 1u3oA17 VAL 22 HB 0.01 0.07 -0.16 -0.04 2.12 2.00 1u3oA17 VAL 22 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.81 1u3oA17 VAL 22 HG23 0.01 -0.09 -0.00 -0.04 0.95 0.83 1u3oA17 LEU 23 H -0.01 0.21 -0.35 -0.55 8.37 7.67 1u3oA17 LEU 23 HA 0.00 0.07 0.50 -0.75 4.35 4.17 1u3oA17 LEU 23 HB2 0.01 0.26 0.07 -0.04 1.64 1.94 1u3oA17 LEU 23 HB3 0.01 -0.05 0.08 -0.04 1.64 1.63 1u3oA17 LEU 23 HG -0.01 -0.11 -0.47 -0.04 1.64 1.01 1u3oA17 LEU 23 HD13 0.01 0.07 -0.06 -0.04 0.93 0.91 1u3oA17 LEU 23 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.71 1u3oA17 GLN 24 H 0.01 0.22 -0.05 -0.55 8.47 8.11 1u3oA17 GLN 24 HA 0.03 0.12 0.76 -0.75 4.36 4.51 1u3oA17 GLN 24 HB2 0.04 -0.00 0.08 -0.04 2.15 2.23 1u3oA17 GLN 24 HB3 0.03 0.07 -0.24 -0.04 2.02 1.83 1u3oA17 GLN 24 HG2 0.02 -0.06 -0.12 -0.04 2.40 2.20 1u3oA17 GLN 24 HG3 0.07 0.06 -0.28 -0.04 2.39 2.20 1u3oA17 GLN 24 HE21 0.03 0.02 -0.19 -0.04 6.97 6.78 1u3oA17 GLN 24 HE22 0.05 -0.02 -0.06 -0.04 7.69 7.61 1u3oA17 ASP 25 H 0.04 0.12 0.15 -0.55 8.40 8.17 1u3oA17 ASP 25 HA 0.07 0.02 0.34 -0.75 4.63 4.30 1u3oA17 ASP 25 HB2 0.03 0.04 0.00 -0.04 2.71 2.74 1u3oA17 ASP 25 HB3 0.03 0.10 0.32 -0.04 2.70 3.11 1u3oA17 PHE 26 H 0.13 0.71 0.32 -0.55 8.34 8.94 1u3oA17 PHE 26 HA 0.01 0.13 0.78 -0.75 4.62 4.78 1u3oA17 PHE 26 HB2 0.00 0.08 -0.22 -0.04 3.15 2.97 1u3oA17 PHE 26 HB3 -0.00 -0.06 -0.02 -0.04 3.06 2.93 1u3oA17 PHE 26 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 1u3oA17 PHE 26 HE2 0.02 -0.11 0.00 -0.04 7.38 7.25 1u3oA17 PHE 26 HZ 0.03 -0.08 0.02 -0.04 7.32 7.25 1u3oA17 SER 27 H -1.18 0.26 0.20 -0.55 8.46 7.20 1u3oA17 SER 27 HA -0.15 0.03 1.00 -0.75 4.49 4.62 1u3oA17 SER 27 HB2 -0.20 0.10 0.00 -0.04 3.95 3.81 1u3oA17 SER 27 HB3 -0.15 0.00 0.02 -0.04 3.93 3.76 1u3oA17 ALA 28 H -0.06 0.01 -0.27 -0.55 8.40 7.52 1u3oA17 ALA 28 HA 0.13 -0.00 0.22 -0.75 4.34 3.93 1u3oA17 ALA 28 HB3 0.03 -0.02 -0.23 -0.04 1.41 1.16 1u3oA17 ALA 29 H 0.09 0.07 0.14 -0.55 8.40 8.16 1u3oA17 ALA 29 HA 0.03 0.06 0.34 -0.75 4.34 4.01 1u3oA17 ALA 29 HB3 0.07 0.03 0.02 -0.04 1.41 1.50 1u3oA17 HIS 30 H 0.21 -0.02 0.15 -0.55 8.41 8.21 1u3oA17 HIS 30 HA 0.05 0.28 0.88 -0.75 4.63 5.09 1u3oA17 HIS 30 HB2 0.10 0.04 0.02 -0.04 3.26 3.38 1u3oA17 HIS 30 HB3 0.08 -0.05 -0.06 -0.04 3.20 3.13 1u3oA17 HIS 30 HD2 0.05 0.06 -0.06 -0.04 6.97 6.99 1u3oA17 HIS 30 HE1 0.04 0.03 0.01 -0.04 7.75 7.78 1u3oA17 SER 31 H -0.26 0.13 0.12 -0.55 8.46 7.91 1u3oA17 SER 31 HA -0.03 0.12 0.38 -0.75 4.49 4.20 1u3oA17 SER 31 HB2 0.06 -0.08 0.18 -0.04 3.95 4.07 1u3oA17 SER 31 HB3 0.03 0.08 0.03 -0.04 3.93 4.02 1u3oA17 SER 32 H 0.12 0.05 -0.09 -0.55 8.46 7.99 1u3oA17 SER 32 HA 0.04 0.24 0.70 -0.75 4.49 4.72 1u3oA17 SER 32 HB2 0.07 -0.06 0.05 -0.04 3.95 3.97 1u3oA17 SER 32 HB3 0.05 -0.04 0.03 -0.04 3.93 3.92 1u3oA17 GLU 33 H 0.09 0.54 -0.62 -0.55 8.60 8.06 1u3oA17 GLU 33 HA 0.11 -0.04 1.03 -0.75 4.29 4.64 1u3oA17 GLU 33 HB2 0.14 0.27 0.18 -0.04 2.09 2.65 1u3oA17 GLU 33 HB3 0.17 -0.07 0.15 -0.04 1.99 2.20 1u3oA17 GLU 33 HG2 0.17 0.01 0.07 -0.04 2.34 2.55 1u3oA17 GLU 33 HG3 0.24 -0.09 -0.08 -0.04 2.34 2.36 1u3oA17 LEU 34 H 0.14 0.18 0.26 -0.55 8.37 8.40 1u3oA17 LEU 34 HA 0.04 0.13 0.69 -0.75 4.35 4.45 1u3oA17 LEU 34 HB2 0.03 0.04 -0.06 -0.04 1.64 1.62 1u3oA17 LEU 34 HB3 0.03 0.12 -0.00 -0.04 1.64 1.75 1u3oA17 LEU 34 HG 0.05 0.04 -0.44 -0.04 1.64 1.24 1u3oA17 LEU 34 HD13 0.04 -0.00 -0.37 -0.04 0.93 0.55 1u3oA17 LEU 34 HD23 0.01 -0.00 -0.40 -0.04 0.89 0.46 1u3oA17 SER 35 H 0.02 0.19 0.17 -0.55 8.46 8.30 1u3oA17 SER 35 HA 0.03 0.24 0.96 -0.75 4.49 4.96 1u3oA17 SER 35 HB2 -0.01 0.09 0.06 -0.04 3.95 4.06 1u3oA17 SER 35 HB3 -0.04 -0.09 0.22 -0.04 3.93 3.99 1u3oA17 ILE 36 H 0.10 0.75 0.42 -0.55 8.25 8.98 1u3oA17 ILE 36 HA 0.03 0.17 0.86 -0.75 4.18 4.49 1u3oA17 ILE 36 HB 0.04 0.02 -0.01 -0.04 1.89 1.90 1u3oA17 ILE 36 HG12 0.19 -0.11 0.06 -0.04 1.49 1.59 1u3oA17 ILE 36 HG13 0.08 0.04 -0.14 -0.04 1.21 1.15 1u3oA17 ILE 36 HG23 0.03 0.03 -0.24 -0.04 0.93 0.71 1u3oA17 ILE 36 HD13 0.22 -0.04 -0.24 -0.04 0.88 0.78 1u3oA17 GLN 37 H 0.03 0.20 0.14 -0.55 8.47 8.29 1u3oA17 GLN 37 HA 0.03 0.07 0.94 -0.75 4.36 4.65 1u3oA17 GLN 37 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.09 1u3oA17 GLN 37 HB3 0.01 0.13 -0.09 -0.04 2.02 2.03 1u3oA17 GLN 37 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 1u3oA17 GLN 37 HG3 0.02 0.10 -0.06 -0.04 2.39 2.41 1u3oA17 GLN 37 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1u3oA17 GLN 37 HE22 0.00 0.01 -0.06 -0.04 7.69 7.61 1u3oA17 VAL 38 H 0.02 0.06 0.00 -0.55 8.24 7.78 1u3oA17 VAL 38 HA 0.01 0.24 0.06 -0.75 4.13 3.69 1u3oA17 VAL 38 HB 0.02 -0.19 -0.11 -0.04 2.12 1.80 1u3oA17 VAL 38 HG13 0.01 -0.03 0.07 -0.04 0.97 0.99 1u3oA17 VAL 38 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 1u3oA17 GLY 39 H 0.00 0.62 0.25 -0.55 8.43 8.75 1u3oA17 GLY 39 HA2 0.00 -0.00 0.36 -0.51 4.01 3.86 1u3oA17 GLY 39 HA3 0.00 0.16 0.86 -0.51 4.01 4.52 1u3oA17 GLN 40 H 0.00 0.32 -0.13 -0.55 8.47 8.12 1u3oA17 GLN 40 HA -0.00 0.11 0.53 -0.75 4.36 4.25 1u3oA17 GLN 40 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 1u3oA17 GLN 40 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 1u3oA17 GLN 40 HG2 0.01 0.26 0.13 -0.04 2.40 2.76 1u3oA17 GLN 40 HG3 -0.00 -0.03 -0.30 -0.04 2.39 2.02 1u3oA17 GLN 40 HE21 0.00 0.02 -0.14 -0.04 6.97 6.81 1u3oA17 GLN 40 HE22 0.01 0.06 -0.01 -0.04 7.69 7.71 1u3oA17 THR 41 H -0.00 0.15 0.19 -0.55 8.28 8.07 1u3oA17 THR 41 HA -0.01 0.27 1.10 -0.75 4.39 4.99 1u3oA17 THR 41 HB -0.01 -0.04 0.12 -0.04 4.32 4.35 1u3oA17 THR 41 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.97 1u3oA17 VAL 42 H -0.02 0.90 0.42 -0.55 8.24 8.98 1u3oA17 VAL 42 HA -0.02 0.09 0.89 -0.75 4.13 4.33 1u3oA17 VAL 42 HB -0.02 -0.08 -0.11 -0.04 2.12 1.87 1u3oA17 VAL 42 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.70 1u3oA17 VAL 42 HG23 -0.01 -0.04 -0.01 -0.04 0.95 0.85 1u3oA17 GLU 43 H -0.03 0.19 0.20 -0.55 8.60 8.42 1u3oA17 GLU 43 HA -0.04 0.10 0.81 -0.75 4.29 4.41 1u3oA17 GLU 43 HB2 -0.03 0.05 -0.21 -0.04 2.09 1.86 1u3oA17 GLU 43 HB3 -0.02 -0.05 -0.04 -0.04 1.99 1.83 1u3oA17 GLU 43 HG2 -0.03 -0.02 0.13 -0.04 2.34 2.39 1u3oA17 GLU 43 HG3 -0.03 0.03 -0.13 -0.04 2.34 2.17 1u3oA17 LEU 44 H -0.06 0.76 0.45 -0.55 8.37 8.98 1u3oA17 LEU 44 HA -0.11 0.12 0.39 -0.75 4.35 3.99 1u3oA17 LEU 44 HB2 -0.16 -0.08 0.14 -0.04 1.64 1.50 1u3oA17 LEU 44 HB3 -0.13 0.15 0.21 -0.04 1.64 1.83 1u3oA17 LEU 44 HG -0.07 0.01 0.22 -0.04 1.64 1.76 1u3oA17 LEU 44 HD13 -0.08 -0.01 -0.27 -0.04 0.93 0.53 1u3oA17 LEU 44 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.70 1u3oA17 LEU 45 H -0.15 0.02 0.05 -0.55 8.37 7.75 1u3oA17 LEU 45 HA -0.06 0.14 0.53 -0.75 4.35 4.21 1u3oA17 LEU 45 HB2 -0.12 -0.08 0.12 -0.04 1.64 1.52 1u3oA17 LEU 45 HB3 -0.05 0.04 0.04 -0.04 1.64 1.63 1u3oA17 LEU 45 HG -0.11 -0.09 -0.03 -0.04 1.64 1.37 1u3oA17 LEU 45 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.83 1u3oA17 LEU 45 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.76 1u3oA17 GLU 46 H -0.19 0.02 0.12 -0.55 8.60 8.01 1u3oA17 GLU 46 HA -0.03 0.25 0.75 -0.75 4.29 4.50 1u3oA17 GLU 46 HB2 0.07 -0.04 0.18 -0.04 2.09 2.26 1u3oA17 GLU 46 HB3 0.03 0.09 0.02 -0.04 1.99 2.08 1u3oA17 GLU 46 HG2 -0.06 -0.07 -0.13 -0.04 2.34 2.03 1u3oA17 GLU 46 HG3 -0.13 -0.00 -0.07 -0.04 2.34 2.09 1u3oA17 ARG 47 H 0.04 0.10 0.16 -0.55 8.46 8.21 1u3oA17 ARG 47 HA -0.06 0.28 0.92 -0.75 4.34 4.73 1u3oA17 ARG 47 HB2 0.02 -0.06 0.05 -0.04 1.90 1.87 1u3oA17 ARG 47 HB3 0.04 0.06 -0.01 -0.04 1.80 1.84 1u3oA17 ARG 47 HG2 -0.03 0.07 0.05 -0.04 1.67 1.72 1u3oA17 ARG 47 HG3 -0.03 -0.02 -0.19 -0.04 1.67 1.40 1u3oA17 ARG 47 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1u3oA17 ARG 47 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 1u3oA17 PRO 48 HA 0.66 0.12 0.56 -0.51 4.44 5.27 1u3oA17 PRO 48 HB2 0.14 -0.08 0.43 -0.04 2.28 2.74 1u3oA17 PRO 48 HB3 0.37 0.05 0.38 -0.04 2.02 2.77 1u3oA17 PRO 48 HG2 0.04 0.04 0.11 -0.04 2.03 2.17 1u3oA17 PRO 48 HG3 0.02 0.02 0.17 -0.04 2.03 2.21 1u3oA17 PRO 48 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 1u3oA17 PRO 48 HD3 -0.01 0.20 0.28 -0.04 3.65 4.07 1u3oA17 SER 49 H 0.21 0.52 -0.18 -0.55 8.46 8.46 1u3oA17 SER 49 HA 0.04 0.17 0.56 -0.75 4.49 4.51 1u3oA17 SER 49 HB2 0.07 -0.04 0.00 -0.04 3.95 3.93 1u3oA17 SER 49 HB3 0.06 -0.03 0.06 -0.04 3.93 3.99 1u3oA17 GLU 50 H 0.07 0.04 0.11 -0.55 8.60 8.28 1u3oA17 GLU 50 HA -0.05 0.17 0.59 -0.75 4.29 4.25 1u3oA17 GLU 50 HB2 -0.10 0.04 0.05 -0.04 2.09 2.03 1u3oA17 GLU 50 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 1u3oA17 GLU 50 HG2 0.02 -0.10 0.14 -0.04 2.34 2.36 1u3oA17 GLU 50 HG3 -0.40 0.06 -0.18 -0.04 2.34 1.78 1u3oA17 ARG 51 H -0.18 -0.03 -0.10 -0.55 8.46 7.59 1u3oA17 ARG 51 HA -0.32 0.31 0.84 -0.75 4.34 4.41 1u3oA17 ARG 51 HB2 -1.09 0.03 -0.11 -0.04 1.90 0.69 1u3oA17 ARG 51 HB3 -2.51 -0.08 0.04 -0.04 1.80 -0.78 1u3oA17 ARG 51 HG2 -0.43 -0.15 -0.36 -0.04 1.67 0.68 1u3oA17 ARG 51 HG3 -0.40 0.12 -0.10 -0.04 1.67 1.25 1u3oA17 ARG 51 HD2 -1.05 0.01 -0.10 -0.04 3.22 2.04 1u3oA17 ARG 51 HD3 -0.48 -0.07 -0.13 -0.04 3.22 2.50 1u3oA17 PRO 52 HA 0.05 0.16 0.72 -0.51 4.44 4.86 1u3oA17 PRO 52 HB2 0.01 0.01 0.06 -0.04 2.28 2.31 1u3oA17 PRO 52 HB3 0.00 0.11 0.04 -0.04 2.02 2.13 1u3oA17 PRO 52 HG2 -0.03 0.01 0.15 -0.04 2.03 2.11 1u3oA17 PRO 52 HG3 -0.03 0.08 0.05 -0.04 2.03 2.08 1u3oA17 PRO 52 HD2 -0.11 0.06 0.15 -0.04 3.68 3.73 1u3oA17 PRO 52 HD3 -0.12 0.29 0.11 -0.04 3.65 3.89 1u3oA17 GLY 53 H 0.13 0.25 0.27 -0.55 8.43 8.53 1u3oA17 GLY 53 HA2 0.07 0.03 0.36 -0.51 4.01 3.95 1u3oA17 GLY 53 HA3 0.07 0.25 0.92 -0.51 4.01 4.74 1u3oA17 TRP 54 H 0.41 0.20 -0.03 -0.55 7.97 8.00 1u3oA17 TRP 54 HA -0.06 -0.06 1.09 -0.75 4.62 4.84 1u3oA17 TRP 54 HB2 -0.07 0.09 -0.00 -0.04 3.23 3.21 1u3oA17 TRP 54 HB3 -0.05 -0.01 -0.16 -0.04 3.23 2.97 1u3oA17 TRP 54 HD1 -0.04 0.02 0.10 -0.04 7.22 7.25 1u3oA17 TRP 54 HE1 -0.03 0.04 -0.12 -0.04 10.20 10.05 1u3oA17 TRP 54 HE3 -0.06 0.02 -0.13 -0.04 7.59 7.38 1u3oA17 TRP 54 HZ2 -0.02 -0.02 -0.06 -0.04 7.44 7.30 1u3oA17 TRP 54 HZ3 -0.04 -0.00 -0.09 -0.04 7.13 6.95 1u3oA17 TRP 54 HH2 -0.02 0.01 -0.07 -0.04 7.19 7.07 1u3oA17 CYS 55 H -0.21 0.83 0.38 -0.55 8.50 8.95 1u3oA17 CYS 55 HA -0.62 0.09 0.56 -0.75 4.58 3.85 1u3oA17 CYS 55 HB2 -0.16 -0.09 -0.40 -0.04 2.97 2.28 1u3oA17 CYS 55 HB3 -0.21 0.09 -0.17 -0.04 2.97 2.64 1u3oA17 LEU 56 H -0.42 0.20 0.20 -0.55 8.37 7.81 1u3oA17 LEU 56 HA -0.32 0.25 1.08 -0.75 4.35 4.60 1u3oA17 LEU 56 HB2 -0.35 -0.20 0.24 -0.04 1.64 1.29 1u3oA17 LEU 56 HB3 -0.22 0.07 0.19 -0.04 1.64 1.64 1u3oA17 LEU 56 HG -0.34 0.14 0.07 -0.04 1.64 1.46 1u3oA17 LEU 56 HD13 -1.53 0.03 -0.35 -0.04 0.93 -0.96 1u3oA17 LEU 56 HD23 -0.35 -0.06 -0.01 -0.04 0.89 0.44 1u3oA17 VAL 57 H -0.13 0.77 0.28 -0.55 8.24 8.61 1u3oA17 VAL 57 HA -0.08 0.22 0.60 -0.75 4.13 4.11 1u3oA17 VAL 57 HB -0.04 0.01 -0.23 -0.04 2.12 1.82 1u3oA17 VAL 57 HG13 -0.07 0.07 -0.27 -0.04 0.97 0.66 1u3oA17 VAL 57 HG23 -0.05 -0.02 -0.25 -0.04 0.95 0.59 1u3oA17 ARG 58 H -0.05 0.68 0.12 -0.55 8.46 8.66 1u3oA17 ARG 58 HA -0.03 0.19 1.00 -0.75 4.34 4.75 1u3oA17 ARG 58 HB2 -0.03 -0.06 0.03 -0.04 1.90 1.80 1u3oA17 ARG 58 HB3 -0.03 0.17 0.15 -0.04 1.80 2.04 1u3oA17 ARG 58 HG2 -0.02 -0.04 -0.08 -0.04 1.67 1.49 1u3oA17 ARG 58 HG3 -0.02 -0.12 -0.45 -0.04 1.67 1.05 1u3oA17 ARG 58 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1u3oA17 ARG 58 HD3 -0.01 0.04 0.21 -0.04 3.22 3.42 1u3oA17 THR 59 H -0.01 0.85 0.29 -0.55 8.28 8.86 1u3oA17 THR 59 HA -0.01 0.10 0.86 -0.75 4.39 4.59 1u3oA17 THR 59 HB -0.00 -0.07 0.18 -0.04 4.32 4.39 1u3oA17 THR 59 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1u3oA17 THR 60 H -0.01 0.13 0.24 -0.55 8.28 8.10 1u3oA17 THR 60 HA -0.01 0.26 0.90 -0.75 4.39 4.78 1u3oA17 THR 60 HB -0.01 0.03 -0.05 -0.04 4.32 4.25 1u3oA17 THR 60 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 1u3oA17 GLU 61 H -0.00 -0.00 0.11 -0.55 8.60 8.16 1u3oA17 GLU 61 HA -0.00 0.19 0.62 -0.75 4.29 4.34 1u3oA17 GLU 61 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.15 1u3oA17 GLU 61 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 1u3oA17 GLU 61 HG2 -0.00 0.02 0.14 -0.04 2.34 2.45 1u3oA17 GLU 61 HG3 -0.00 0.03 0.14 -0.04 2.34 2.47 1u3oA17 ARG 62 H -0.00 0.06 -0.89 -0.55 8.46 7.08 1u3oA17 ARG 62 HA -0.00 0.13 0.65 -0.75 4.34 4.37 1u3oA17 ARG 62 HB2 0.00 0.05 -0.13 -0.04 1.90 1.77 1u3oA17 ARG 62 HB3 0.00 -0.14 -0.11 -0.04 1.80 1.51 1u3oA17 ARG 62 HG2 0.00 0.04 -0.13 -0.04 1.67 1.54 1u3oA17 ARG 62 HG3 0.00 0.13 -0.33 -0.04 1.67 1.43 1u3oA17 ARG 62 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1u3oA17 ARG 62 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.08 1u3oA17 SER 63 H -0.00 0.12 -0.07 -0.55 8.46 7.96 1u3oA17 SER 63 HA -0.00 0.01 0.42 -0.75 4.49 4.17 1u3oA17 SER 63 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 1u3oA17 SER 63 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.89 1u3oA17 PRO 64 HA -0.00 -0.01 0.40 -0.51 4.44 4.32 1u3oA17 PRO 64 HB2 0.00 0.11 0.05 -0.04 2.28 2.39 1u3oA17 PRO 64 HB3 0.00 -0.05 0.13 -0.04 2.02 2.06 1u3oA17 PRO 64 HG2 0.00 0.09 0.08 -0.04 2.03 2.16 1u3oA17 PRO 64 HG3 0.00 -0.03 0.10 -0.04 2.03 2.06 1u3oA17 PRO 64 HD2 0.00 0.09 0.26 -0.04 3.68 3.98 1u3oA17 PRO 64 HD3 0.00 0.03 0.21 -0.04 3.65 3.85 1u3oA17 PRO 65 HA -0.00 0.21 0.49 -0.51 4.44 4.63 1u3oA17 PRO 65 HB2 -0.00 -0.05 0.01 -0.04 2.28 2.19 1u3oA17 PRO 65 HB3 -0.01 0.11 0.22 -0.04 2.02 2.30 1u3oA17 PRO 65 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.06 1u3oA17 PRO 65 HG3 -0.00 0.02 0.15 -0.04 2.03 2.15 1u3oA17 PRO 65 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 1u3oA17 PRO 65 HD3 -0.00 0.05 0.22 -0.04 3.65 3.87 1u3oA17 GLN 66 H -0.00 0.25 0.43 -0.55 8.47 8.60 1u3oA17 GLN 66 HA 0.00 0.23 0.90 -0.75 4.36 4.74 1u3oA17 GLN 66 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 1u3oA17 GLN 66 HB3 0.01 -0.02 0.01 -0.04 2.02 1.97 1u3oA17 GLN 66 HG2 0.01 -0.02 0.13 -0.04 2.40 2.48 1u3oA17 GLN 66 HG3 0.01 0.20 -0.04 -0.04 2.39 2.51 1u3oA17 GLN 66 HE21 0.01 -0.06 -0.00 -0.04 6.97 6.87 1u3oA17 GLN 66 HE22 0.00 0.09 -0.03 -0.04 7.69 7.71 1u3oA17 GLU 67 H 0.01 0.26 0.15 -0.55 8.60 8.48 1u3oA17 GLU 67 HA -0.01 0.19 1.09 -0.75 4.29 4.80 1u3oA17 GLU 67 HB2 0.01 0.04 -0.01 -0.04 2.09 2.08 1u3oA17 GLU 67 HB3 -0.02 -0.03 0.10 -0.04 1.99 2.00 1u3oA17 GLU 67 HG2 -0.00 0.06 -0.46 -0.04 2.34 1.90 1u3oA17 GLU 67 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.23 1u3oA17 GLY 68 H -0.03 0.44 0.37 -0.55 8.43 8.66 1u3oA17 GLY 68 HA2 0.04 0.17 1.11 -0.51 4.01 4.83 1u3oA17 GLY 68 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 1u3oA17 LEU 69 H 0.04 0.12 0.24 -0.55 8.37 8.22 1u3oA17 LEU 69 HA -0.18 0.17 1.04 -0.75 4.35 4.63 1u3oA17 LEU 69 HB2 0.05 -0.07 -0.04 -0.04 1.64 1.54 1u3oA17 LEU 69 HB3 0.04 0.02 -0.09 -0.04 1.64 1.57 1u3oA17 LEU 69 HG -0.25 0.03 0.02 -0.04 1.64 1.40 1u3oA17 LEU 69 HD13 -0.01 0.08 -0.29 -0.04 0.93 0.66 1u3oA17 LEU 69 HD23 0.29 -0.02 -0.09 -0.04 0.89 1.03 1u3oA17 VAL 70 H -0.23 0.68 0.34 -0.55 8.24 8.48 1u3oA17 VAL 70 HA -0.39 0.09 0.51 -0.75 4.13 3.59 1u3oA17 VAL 70 HB -0.36 0.06 -0.01 -0.04 2.12 1.77 1u3oA17 VAL 70 HG13 -1.49 0.05 0.05 -0.04 0.97 -0.45 1u3oA17 VAL 70 HG23 -0.22 0.03 -0.36 -0.04 0.95 0.35 1u3oA17 PRO 71 HA 0.07 0.02 0.87 -0.51 4.44 4.89 1u3oA17 PRO 71 HB2 0.01 -0.00 0.13 -0.04 2.28 2.38 1u3oA17 PRO 71 HB3 0.04 0.07 0.08 -0.04 2.02 2.16 1u3oA17 PRO 71 HG2 -0.04 0.00 0.06 -0.04 2.03 2.02 1u3oA17 PRO 71 HG3 -0.03 0.09 0.07 -0.04 2.03 2.11 1u3oA17 PRO 71 HD2 -0.21 0.08 0.18 -0.04 3.68 3.69 1u3oA17 PRO 71 HD3 -0.27 0.17 0.21 -0.04 3.65 3.71 1u3oA17 SER 72 H 0.05 0.77 0.34 -0.55 8.46 9.07 1u3oA17 SER 72 HA -0.05 0.09 0.16 -0.75 4.49 3.94 1u3oA17 SER 72 HB2 -0.00 -0.00 -0.17 -0.04 3.95 3.73 1u3oA17 SER 72 HB3 0.03 0.09 0.04 -0.04 3.93 4.05 1u3oA17 SER 73 H 0.00 0.08 -0.54 -0.55 8.46 7.46 1u3oA17 SER 73 HA 0.02 0.07 0.35 -0.75 4.49 4.17 1u3oA17 SER 73 HB2 0.01 -0.03 0.06 -0.04 3.95 3.96 1u3oA17 SER 73 HB3 0.00 0.03 -0.09 -0.04 3.93 3.84 1u3oA17 THR 74 H -0.04 0.69 -0.26 -0.55 8.28 8.12 1u3oA17 THR 74 HA -0.01 0.05 0.78 -0.75 4.39 4.46 1u3oA17 THR 74 HB -0.01 0.10 0.04 -0.04 4.32 4.41 1u3oA17 THR 74 HG23 -0.06 0.01 -0.07 -0.04 1.22 1.05 1u3oA17 LEU 75 H -0.04 0.47 -0.39 -0.55 8.37 7.86 1u3oA17 LEU 75 HA -0.05 0.08 0.72 -0.75 4.35 4.35 1u3oA17 LEU 75 HB2 -0.10 -0.07 -0.24 -0.04 1.64 1.20 1u3oA17 LEU 75 HB3 -0.10 0.06 -0.23 -0.04 1.64 1.34 1u3oA17 LEU 75 HG -0.10 0.12 -0.75 -0.04 1.64 0.87 1u3oA17 LEU 75 HD13 -0.16 0.05 -0.66 -0.04 0.93 0.11 1u3oA17 LEU 75 HD23 -0.15 -0.04 -0.58 -0.04 0.89 0.08 1u3oA17 CYS 76 H -0.04 0.41 0.10 -0.55 8.50 8.42 1u3oA17 CYS 76 HA -0.02 0.02 0.46 -0.75 4.58 4.28 1u3oA17 CYS 76 HB2 -0.02 0.20 0.32 -0.04 2.97 3.43 1u3oA17 CYS 76 HB3 -0.03 -0.13 0.27 -0.04 2.97 3.04 1u3oA17 ILE 77 H -0.01 0.14 0.29 -0.55 8.25 8.12 1u3oA17 ILE 77 HA -0.05 0.19 0.91 -0.75 4.18 4.47 1u3oA17 ILE 77 HB -0.11 -0.09 0.08 -0.04 1.89 1.73 1u3oA17 ILE 77 HG12 -0.01 0.17 0.02 -0.04 1.49 1.63 1u3oA17 ILE 77 HG13 -0.00 -0.04 -0.13 -0.04 1.21 0.99 1u3oA17 ILE 77 HG23 -0.06 0.11 -0.15 -0.04 0.93 0.79 1u3oA17 ILE 77 HD13 -0.17 -0.03 -0.12 -0.04 0.88 0.52 1u3oA17 SER 78 H -0.08 0.19 0.10 -0.55 8.46 8.12 1u3oA17 SER 78 HA 0.00 0.16 0.95 -0.75 4.49 4.85 1u3oA17 SER 78 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.94 1u3oA17 SER 78 HB3 -0.00 0.05 0.02 -0.04 3.93 3.96 1u3oA17 HIS 79 H 0.11 0.17 0.10 -0.55 8.41 8.23 1u3oA17 HIS 79 HA 0.01 0.09 0.65 -0.75 4.63 4.62 1u3oA17 HIS 79 HB2 0.00 -0.01 0.11 -0.04 3.26 3.33 1u3oA17 HIS 79 HB3 0.00 0.12 -0.04 -0.04 3.20 3.25 1u3oA17 HIS 79 HD2 0.01 0.00 0.04 -0.04 6.97 6.98 1u3oA17 HIS 79 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 1u3oA17 SER 80 H 0.11 0.11 0.08 -0.55 8.46 8.22 1u3oA17 SER 80 HA 0.04 0.16 0.28 -0.75 4.49 4.21 1u3oA17 SER 80 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 1u3oA17 SER 80 HB3 0.03 0.03 0.07 -0.04 3.93 4.02