============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 27.776 19.532 -0.855 -99.200 -91.000 HIS 3 0.900 27.244 19.668 7.653 -99.200 -91.000 HIS 4 0.900 24.332 14.344 1.268 -99.200 -91.000 HIS 5 0.900 19.190 18.179 6.976 -99.200 -91.000 HIS 6 0.900 15.920 11.400 4.211 -99.200 -91.000 HIS 7 0.900 24.080 11.310 7.477 -99.200 -91.000 TYR 50 0.840 4.948 -12.491 -3.090 -99.200 -91.000 HIS 55 0.900 12.933 -3.653 -11.073 -99.200 -91.000 PHE 57 1.000 1.604 -2.524 -9.046 -99.200 -91.000 PHE 76 1.000 7.291 3.295 3.685 -99.200 -91.000 TYR 94 0.840 16.937 -1.511 1.258 -99.200 -91.000 PHE 95 1.000 12.310 -1.441 -5.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y4oA9 GLY 1 HA2 -0.17 -0.02 0.16 -0.51 4.01 3.47 1y4oA9 GLY 1 HA3 -0.28 -0.03 0.14 -0.51 4.01 3.33 1y4oA9 HIS 2 H -0.00 0.31 0.14 -0.55 8.41 8.31 1y4oA9 HIS 2 HA -0.15 0.19 0.92 -0.75 4.63 4.83 1y4oA9 HIS 2 HB2 0.03 -0.03 -0.01 -0.04 3.26 3.21 1y4oA9 HIS 2 HB3 -0.09 -0.01 -0.00 -0.04 3.20 3.06 1y4oA9 HIS 2 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.89 1y4oA9 HIS 2 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1y4oA9 HIS 3 H -0.01 0.16 0.07 -0.55 8.41 8.09 1y4oA9 HIS 3 HA 0.07 0.14 0.64 -0.75 4.63 4.72 1y4oA9 HIS 3 HB2 -0.06 -0.02 0.17 -0.04 3.26 3.31 1y4oA9 HIS 3 HB3 -0.06 0.04 -0.02 -0.04 3.20 3.11 1y4oA9 HIS 3 HD2 0.06 0.03 -0.07 -0.04 6.97 6.95 1y4oA9 HIS 3 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 1y4oA9 HIS 4 H 0.22 0.33 0.22 -0.55 8.41 8.63 1y4oA9 HIS 4 HA -0.15 0.05 0.65 -0.75 4.63 4.43 1y4oA9 HIS 4 HB2 -0.18 -0.03 0.08 -0.04 3.26 3.09 1y4oA9 HIS 4 HB3 -0.13 0.14 -0.04 -0.04 3.20 3.13 1y4oA9 HIS 4 HD2 -0.00 0.01 0.09 -0.04 6.97 7.02 1y4oA9 HIS 4 HE1 0.09 0.01 0.01 -0.04 7.75 7.82 1y4oA9 HIS 5 H -0.12 0.16 0.16 -0.55 8.41 8.07 1y4oA9 HIS 5 HA -0.08 0.17 0.62 -0.75 4.63 4.60 1y4oA9 HIS 5 HB2 0.03 -0.03 0.08 -0.04 3.26 3.31 1y4oA9 HIS 5 HB3 -0.04 0.02 0.04 -0.04 3.20 3.17 1y4oA9 HIS 5 HD2 -0.00 0.00 -0.05 -0.04 6.97 6.88 1y4oA9 HIS 5 HE1 0.01 0.00 0.02 -0.04 7.75 7.73 1y4oA9 HIS 6 H 0.17 0.05 -0.03 -0.55 8.41 8.06 1y4oA9 HIS 6 HA 0.03 0.19 0.85 -0.75 4.63 4.95 1y4oA9 HIS 6 HB2 0.04 -0.01 0.16 -0.04 3.26 3.42 1y4oA9 HIS 6 HB3 0.04 -0.05 -0.06 -0.04 3.20 3.10 1y4oA9 HIS 6 HD2 0.05 -0.04 -0.03 -0.04 6.97 6.91 1y4oA9 HIS 6 HE1 0.03 0.04 -0.02 -0.04 7.75 7.76 1y4oA9 HIS 7 H 0.07 0.34 -0.09 -0.55 8.41 8.18 1y4oA9 HIS 7 HA 0.05 0.20 0.97 -0.75 4.63 5.10 1y4oA9 HIS 7 HB2 0.04 0.00 0.18 -0.04 3.26 3.44 1y4oA9 HIS 7 HB3 0.02 -0.06 0.09 -0.04 3.20 3.20 1y4oA9 HIS 7 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.92 1y4oA9 HIS 7 HE1 0.06 -0.00 0.01 -0.04 7.75 7.77 1y4oA9 LEU 8 H 0.10 0.40 -0.03 -0.55 8.37 8.29 1y4oA9 LEU 8 HA 0.12 0.08 0.20 -0.75 4.35 3.99 1y4oA9 LEU 8 HB2 0.07 0.13 0.13 -0.04 1.64 1.93 1y4oA9 LEU 8 HB3 0.04 0.00 0.12 -0.04 1.64 1.77 1y4oA9 LEU 8 HG 0.02 0.07 0.03 -0.04 1.64 1.72 1y4oA9 LEU 8 HD13 0.05 -0.05 -0.08 -0.04 0.93 0.81 1y4oA9 LEU 8 HD23 0.02 -0.00 0.05 -0.04 0.89 0.92 1y4oA9 GLU 9 H 0.05 0.17 -0.12 -0.55 8.60 8.16 1y4oA9 GLU 9 HA 0.04 0.10 0.35 -0.75 4.29 4.02 1y4oA9 GLU 9 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 1y4oA9 GLU 9 HB3 -0.00 0.06 0.09 -0.04 1.99 2.10 1y4oA9 GLU 9 HG2 0.02 -0.00 -0.03 -0.04 2.34 2.29 1y4oA9 GLU 9 HG3 0.02 -0.05 0.05 -0.04 2.34 2.31 1y4oA9 ALA 10 H 0.08 0.15 -0.38 -0.55 8.40 7.70 1y4oA9 ALA 10 HA 0.02 0.12 0.63 -0.75 4.34 4.36 1y4oA9 ALA 10 HB3 0.05 0.05 0.09 -0.04 1.41 1.55 1y4oA9 GLU 11 H 0.10 0.54 -0.09 -0.55 8.60 8.60 1y4oA9 GLU 11 HA 0.08 0.06 0.51 -0.75 4.29 4.18 1y4oA9 GLU 11 HB2 0.12 -0.00 0.01 -0.04 2.09 2.17 1y4oA9 GLU 11 HB3 0.13 0.11 0.10 -0.04 1.99 2.29 1y4oA9 GLU 11 HG2 0.12 -0.00 -0.10 -0.04 2.34 2.31 1y4oA9 GLU 11 HG3 0.10 -0.01 0.04 -0.04 2.34 2.43 1y4oA9 VAL 12 H 0.09 0.52 -0.09 -0.55 8.24 8.21 1y4oA9 VAL 12 HA 0.30 0.03 0.41 -0.75 4.13 4.11 1y4oA9 VAL 12 HB -0.00 0.20 0.18 -0.04 2.12 2.46 1y4oA9 VAL 12 HG13 -0.36 -0.00 -0.16 -0.04 0.97 0.41 1y4oA9 VAL 12 HG23 0.13 0.07 -0.03 -0.04 0.95 1.09 1y4oA9 GLU 13 H 0.01 0.42 -0.22 -0.55 8.60 8.26 1y4oA9 GLU 13 HA -0.04 0.04 0.38 -0.75 4.29 3.92 1y4oA9 GLU 13 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 1y4oA9 GLU 13 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.95 1y4oA9 GLU 13 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 1y4oA9 GLU 13 HG3 -0.02 0.19 0.14 -0.04 2.34 2.60 1y4oA9 GLU 14 H 0.04 0.48 -0.26 -0.55 8.60 8.31 1y4oA9 GLU 14 HA 0.04 0.03 0.34 -0.75 4.29 3.94 1y4oA9 GLU 14 HB2 0.04 0.14 0.16 -0.04 2.09 2.39 1y4oA9 GLU 14 HB3 0.07 0.03 0.21 -0.04 1.99 2.26 1y4oA9 GLU 14 HG2 0.05 -0.01 -0.15 -0.04 2.34 2.19 1y4oA9 GLU 14 HG3 0.04 -0.01 0.03 -0.04 2.34 2.35 1y4oA9 THR 15 H 0.10 0.74 -0.11 -0.55 8.28 8.46 1y4oA9 THR 15 HA 0.10 0.05 0.49 -0.75 4.39 4.27 1y4oA9 THR 15 HB 0.11 -0.05 0.04 -0.04 4.32 4.38 1y4oA9 THR 15 HG23 0.09 0.00 0.02 -0.04 1.22 1.30 1y4oA9 LEU 16 H 0.11 0.46 -0.31 -0.55 8.37 8.08 1y4oA9 LEU 16 HA 0.14 0.01 0.47 -0.75 4.35 4.22 1y4oA9 LEU 16 HB2 -0.07 0.10 0.09 -0.04 1.64 1.72 1y4oA9 LEU 16 HB3 -0.01 0.10 0.18 -0.04 1.64 1.86 1y4oA9 LEU 16 HG -0.10 -0.02 -0.05 -0.04 1.64 1.43 1y4oA9 LEU 16 HD13 -0.00 -0.01 -0.23 -0.04 0.93 0.65 1y4oA9 LEU 16 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1y4oA9 LYS 17 H 0.04 0.75 -0.05 -0.55 8.42 8.60 1y4oA9 LYS 17 HA 0.03 0.03 0.42 -0.75 4.32 4.05 1y4oA9 LYS 17 HB2 0.03 0.11 0.11 -0.04 1.87 2.07 1y4oA9 LYS 17 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 1y4oA9 LYS 17 HG2 0.01 -0.03 0.01 -0.04 1.46 1.40 1y4oA9 LYS 17 HG3 0.01 0.10 0.08 -0.04 1.46 1.60 1y4oA9 LYS 17 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1y4oA9 LYS 17 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1y4oA9 LYS 17 HE2 0.01 -0.03 -0.37 -0.04 2.99 2.55 1y4oA9 LYS 17 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 1y4oA9 ARG 18 H 0.06 0.44 -0.35 -0.55 8.46 8.05 1y4oA9 ARG 18 HA 0.04 0.03 0.50 -0.75 4.34 4.15 1y4oA9 ARG 18 HB2 0.06 0.02 0.12 -0.04 1.90 2.06 1y4oA9 ARG 18 HB3 0.08 0.24 0.24 -0.04 1.80 2.32 1y4oA9 ARG 18 HG2 0.07 0.02 -0.46 -0.04 1.67 1.25 1y4oA9 ARG 18 HG3 0.05 -0.05 -0.03 -0.04 1.67 1.60 1y4oA9 ARG 18 HD2 0.12 0.02 -0.02 -0.04 3.22 3.30 1y4oA9 ARG 18 HD3 0.08 -0.04 -0.07 -0.04 3.22 3.16 1y4oA9 LEU 19 H 0.08 0.60 -0.16 -0.55 8.37 8.34 1y4oA9 LEU 19 HA 0.06 -0.01 0.31 -0.75 4.35 3.94 1y4oA9 LEU 19 HB2 0.08 0.17 0.12 -0.04 1.64 1.97 1y4oA9 LEU 19 HB3 0.06 -0.08 0.02 -0.04 1.64 1.60 1y4oA9 LEU 19 HG 0.11 0.40 0.12 -0.04 1.64 2.24 1y4oA9 LEU 19 HD13 0.12 -0.04 -0.05 -0.04 0.93 0.93 1y4oA9 LEU 19 HD23 0.09 -0.03 -0.08 -0.04 0.89 0.82 1y4oA9 GLN 20 H 0.04 0.30 -0.57 -0.55 8.47 7.70 1y4oA9 GLN 20 HA 0.03 0.07 0.62 -0.75 4.36 4.32 1y4oA9 GLN 20 HB2 0.02 0.07 0.08 -0.04 2.15 2.28 1y4oA9 GLN 20 HB3 0.02 -0.05 0.07 -0.04 2.02 2.02 1y4oA9 GLN 20 HG2 0.02 -0.06 -0.05 -0.04 2.40 2.27 1y4oA9 GLN 20 HG3 0.03 0.20 -0.04 -0.04 2.39 2.54 1y4oA9 GLN 20 HE21 0.01 -0.05 -0.08 -0.04 6.97 6.82 1y4oA9 GLN 20 HE22 0.00 -0.02 -0.06 -0.04 7.69 7.58 1y4oA9 SER 21 H 0.03 0.34 -0.37 -0.55 8.46 7.92 1y4oA9 SER 21 HA 0.02 0.08 0.67 -0.75 4.49 4.50 1y4oA9 SER 21 HB2 0.02 0.05 0.15 -0.04 3.95 4.13 1y4oA9 SER 21 HB3 0.02 -0.12 0.07 -0.04 3.93 3.86 1y4oA9 GLN 22 H 0.03 0.30 -0.12 -0.55 8.47 8.13 1y4oA9 GLN 22 HA 0.02 -0.03 0.43 -0.75 4.36 4.02 1y4oA9 GLN 22 HB2 0.02 0.01 -0.03 -0.04 2.15 2.10 1y4oA9 GLN 22 HB3 0.03 -0.03 0.02 -0.04 2.02 1.99 1y4oA9 GLN 22 HG2 0.04 0.13 0.14 -0.04 2.40 2.66 1y4oA9 GLN 22 HG3 0.03 -0.00 -0.01 -0.04 2.39 2.36 1y4oA9 GLN 22 HE21 0.03 -0.00 -0.13 -0.04 6.97 6.82 1y4oA9 GLN 22 HE22 0.05 -0.04 -0.10 -0.04 7.69 7.56 1y4oA9 LYS 23 H 0.01 0.07 0.21 -0.55 8.42 8.15 1y4oA9 LYS 23 HA 0.01 0.14 0.55 -0.75 4.32 4.26 1y4oA9 LYS 23 HB2 0.01 0.10 0.13 -0.04 1.87 2.07 1y4oA9 LYS 23 HB3 0.00 -0.05 0.12 -0.04 1.79 1.82 1y4oA9 LYS 23 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 1y4oA9 LYS 23 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 1y4oA9 LYS 23 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1y4oA9 LYS 23 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1y4oA9 LYS 23 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1y4oA9 LYS 23 HE3 0.00 0.03 0.03 -0.04 2.99 3.02 1y4oA9 GLY 24 H 0.01 0.22 0.16 -0.55 8.43 8.27 1y4oA9 GLY 24 HA2 0.00 0.01 0.32 -0.51 4.01 3.84 1y4oA9 GLY 24 HA3 0.00 0.16 0.72 -0.51 4.01 4.38 1y4oA9 VAL 25 H 0.01 0.21 -0.26 -0.55 8.24 7.65 1y4oA9 VAL 25 HA -0.00 0.13 0.86 -0.75 4.13 4.37 1y4oA9 VAL 25 HB 0.01 -0.07 -0.09 -0.04 2.12 1.93 1y4oA9 VAL 25 HG13 0.01 0.00 -0.22 -0.04 0.97 0.73 1y4oA9 VAL 25 HG23 0.01 0.10 -0.02 -0.04 0.95 1.01 1y4oA9 GLN 26 H -0.00 0.81 0.47 -0.55 8.47 9.20 1y4oA9 GLN 26 HA 0.01 0.14 0.76 -0.75 4.36 4.51 1y4oA9 GLN 26 HB2 -0.00 0.00 0.06 -0.04 2.15 2.17 1y4oA9 GLN 26 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 1y4oA9 GLN 26 HG2 0.00 -0.01 -0.05 -0.04 2.40 2.30 1y4oA9 GLN 26 HG3 -0.00 0.04 -0.09 -0.04 2.39 2.30 1y4oA9 GLN 26 HE21 -0.01 0.04 -0.34 -0.04 6.97 6.61 1y4oA9 GLN 26 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 1y4oA9 GLY 27 H -0.00 0.28 0.18 -0.55 8.43 8.34 1y4oA9 GLY 27 HA2 0.01 0.13 0.42 -0.51 4.01 4.06 1y4oA9 GLY 27 HA3 0.01 0.01 0.21 -0.51 4.01 3.72 1y4oA9 ILE 28 H 0.02 0.14 0.14 -0.55 8.25 8.00 1y4oA9 ILE 28 HA 0.02 0.22 1.08 -0.75 4.18 4.75 1y4oA9 ILE 28 HB 0.03 0.13 -0.03 -0.04 1.89 1.98 1y4oA9 ILE 28 HG12 0.06 -0.05 -0.19 -0.04 1.49 1.27 1y4oA9 ILE 28 HG13 0.06 0.08 0.03 -0.04 1.21 1.33 1y4oA9 ILE 28 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.86 1y4oA9 ILE 28 HD13 0.05 0.00 -0.16 -0.04 0.88 0.74 1y4oA9 ILE 29 H 0.04 0.94 0.31 -0.55 8.25 9.00 1y4oA9 ILE 29 HA 0.05 0.11 0.99 -0.75 4.18 4.58 1y4oA9 ILE 29 HB 0.02 0.01 0.10 -0.04 1.89 1.98 1y4oA9 ILE 29 HG12 0.04 -0.01 -0.15 -0.04 1.49 1.33 1y4oA9 ILE 29 HG13 0.01 -0.06 -0.58 -0.04 1.21 0.53 1y4oA9 ILE 29 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.82 1y4oA9 ILE 29 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 1y4oA9 VAL 30 H 0.07 0.80 0.35 -0.55 8.24 8.92 1y4oA9 VAL 30 HA 0.18 0.36 1.49 -0.75 4.13 5.41 1y4oA9 VAL 30 HB 0.41 0.09 0.14 -0.04 2.12 2.72 1y4oA9 VAL 30 HG13 0.17 -0.03 -0.07 -0.04 0.97 0.99 1y4oA9 VAL 30 HG23 0.04 -0.00 0.11 -0.04 0.95 1.05 1y4oA9 VAL 31 H 0.23 0.40 0.31 -0.55 8.24 8.63 1y4oA9 VAL 31 HA 0.11 0.19 1.14 -0.75 4.13 4.82 1y4oA9 VAL 31 HB 0.07 -0.03 -0.15 -0.04 2.12 1.97 1y4oA9 VAL 31 HG13 0.05 -0.02 -0.31 -0.04 0.97 0.65 1y4oA9 VAL 31 HG23 0.14 0.03 -0.09 -0.04 0.95 0.98 1y4oA9 ASN 32 H 0.10 0.87 0.38 -0.55 8.53 9.33 1y4oA9 ASN 32 HA 0.17 0.18 0.76 -0.75 4.76 5.12 1y4oA9 ASN 32 HB2 0.06 -0.10 0.19 -0.04 2.88 2.98 1y4oA9 ASN 32 HB3 0.07 -0.03 0.16 -0.04 2.79 2.95 1y4oA9 ASN 32 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1y4oA9 ASN 32 HD22 0.07 0.12 0.13 -0.04 7.74 8.03 1y4oA9 THR 33 H 0.08 0.46 0.04 -0.55 8.28 8.31 1y4oA9 THR 33 HA 0.39 0.09 0.21 -0.75 4.39 4.33 1y4oA9 THR 33 HB 0.03 0.04 -0.01 -0.04 4.32 4.33 1y4oA9 THR 33 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 1y4oA9 GLU 34 H 0.09 0.00 -0.37 -0.55 8.60 7.78 1y4oA9 GLU 34 HA 0.09 0.13 0.43 -0.75 4.29 4.19 1y4oA9 GLU 34 HB2 0.03 -0.07 -0.07 -0.04 2.09 1.94 1y4oA9 GLU 34 HB3 0.03 0.05 -0.00 -0.04 1.99 2.02 1y4oA9 GLU 34 HG2 0.04 0.05 -0.00 -0.04 2.34 2.39 1y4oA9 GLU 34 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.29 1y4oA9 GLY 35 H 0.03 0.33 -0.53 -0.55 8.43 7.71 1y4oA9 GLY 35 HA2 -0.17 0.03 0.18 -0.51 4.01 3.54 1y4oA9 GLY 35 HA3 -0.26 0.18 0.74 -0.51 4.01 4.16 1y4oA9 ILE 36 H 0.03 0.11 0.09 -0.55 8.25 7.94 1y4oA9 ILE 36 HA -0.00 0.28 0.85 -0.75 4.18 4.56 1y4oA9 ILE 36 HB 0.03 -0.17 0.09 -0.04 1.89 1.80 1y4oA9 ILE 36 HG12 0.00 0.12 -0.15 -0.04 1.49 1.42 1y4oA9 ILE 36 HG13 0.00 -0.08 -0.65 -0.04 1.21 0.44 1y4oA9 ILE 36 HG23 0.01 0.04 -0.13 -0.04 0.93 0.81 1y4oA9 ILE 36 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1y4oA9 PRO 37 HA 0.04 0.07 0.56 -0.51 4.44 4.60 1y4oA9 PRO 37 HB2 0.02 0.06 -0.10 -0.04 2.28 2.22 1y4oA9 PRO 37 HB3 0.02 -0.01 0.00 -0.04 2.02 1.99 1y4oA9 PRO 37 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1y4oA9 PRO 37 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1y4oA9 PRO 37 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 1y4oA9 PRO 37 HD3 0.00 0.16 0.06 -0.04 3.65 3.83 1y4oA9 ILE 38 H 0.05 0.69 0.51 -0.55 8.25 8.95 1y4oA9 ILE 38 HA 0.00 0.16 0.87 -0.75 4.18 4.46 1y4oA9 ILE 38 HB -0.00 -0.05 0.18 -0.04 1.89 1.98 1y4oA9 ILE 38 HG12 -0.00 0.02 -0.05 -0.04 1.49 1.42 1y4oA9 ILE 38 HG13 0.05 0.00 0.01 -0.04 1.21 1.23 1y4oA9 ILE 38 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1y4oA9 ILE 38 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 1y4oA9 LYS 39 H 0.03 0.31 0.35 -0.55 8.42 8.56 1y4oA9 LYS 39 HA 0.01 0.23 0.84 -0.75 4.32 4.64 1y4oA9 LYS 39 HB2 0.01 -0.05 0.02 -0.04 1.87 1.80 1y4oA9 LYS 39 HB3 0.01 0.00 -0.00 -0.04 1.79 1.76 1y4oA9 LYS 39 HG2 -0.00 0.08 0.04 -0.04 1.46 1.54 1y4oA9 LYS 39 HG3 -0.01 -0.03 -0.40 -0.04 1.46 0.98 1y4oA9 LYS 39 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 1y4oA9 LYS 39 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 1y4oA9 LYS 39 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1y4oA9 LYS 39 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1y4oA9 SER 40 H 0.02 0.28 0.15 -0.55 8.46 8.36 1y4oA9 SER 40 HA 0.03 0.30 0.86 -0.75 4.49 4.93 1y4oA9 SER 40 HB2 0.03 0.05 -0.18 -0.04 3.95 3.80 1y4oA9 SER 40 HB3 0.02 0.02 -0.01 -0.04 3.93 3.92 1y4oA9 THR 41 H 0.02 0.72 0.38 -0.55 8.28 8.85 1y4oA9 THR 41 HA 0.02 0.25 0.90 -0.75 4.39 4.81 1y4oA9 THR 41 HB 0.01 0.07 0.26 -0.04 4.32 4.63 1y4oA9 THR 41 HG23 0.02 0.01 -0.03 -0.04 1.22 1.17 1y4oA9 MET 42 H 0.03 0.10 0.01 -0.55 8.47 8.06 1y4oA9 MET 42 HA 0.03 0.23 0.86 -0.75 4.52 4.89 1y4oA9 MET 42 HB2 0.03 -0.04 -0.14 -0.04 2.15 1.95 1y4oA9 MET 42 HB3 0.04 -0.00 -0.06 -0.04 2.03 1.97 1y4oA9 MET 42 HG2 0.09 -0.00 -0.15 -0.04 2.63 2.53 1y4oA9 MET 42 HG3 0.07 0.08 -0.10 -0.04 2.56 2.56 1y4oA9 MET 42 HE3 0.00 -0.02 -0.11 -0.04 2.10 1.93 1y4oA9 ASP 43 H 0.03 0.17 0.11 -0.55 8.40 8.17 1y4oA9 ASP 43 HA 0.02 0.09 0.43 -0.75 4.63 4.42 1y4oA9 ASP 43 HB2 0.02 0.12 0.14 -0.04 2.71 2.95 1y4oA9 ASP 43 HB3 0.03 -0.03 0.14 -0.04 2.70 2.81 1y4oA9 ASN 44 H 0.02 0.19 0.20 -0.55 8.53 8.38 1y4oA9 ASN 44 HA 0.02 0.08 0.31 -0.75 4.76 4.42 1y4oA9 ASN 44 HB2 0.01 0.07 0.14 -0.04 2.88 3.06 1y4oA9 ASN 44 HB3 0.01 0.04 0.13 -0.04 2.79 2.92 1y4oA9 ASN 44 HD21 0.00 0.01 -0.24 -0.04 7.03 6.76 1y4oA9 ASN 44 HD22 0.00 0.03 -0.09 -0.04 7.74 7.65 1y4oA9 PRO 45 HA -0.01 0.11 0.39 -0.51 4.44 4.43 1y4oA9 PRO 45 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.22 1y4oA9 PRO 45 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 1y4oA9 PRO 45 HG2 -0.00 0.08 0.04 -0.04 2.03 2.11 1y4oA9 PRO 45 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 1y4oA9 PRO 45 HD2 0.01 0.03 -0.02 -0.04 3.68 3.66 1y4oA9 PRO 45 HD3 0.01 0.11 0.16 -0.04 3.65 3.88 1y4oA9 THR 46 H 0.01 0.11 -0.54 -0.55 8.28 7.31 1y4oA9 THR 46 HA -0.06 0.10 0.48 -0.75 4.39 4.15 1y4oA9 THR 46 HB 0.07 0.16 0.06 -0.04 4.32 4.57 1y4oA9 THR 46 HG23 0.16 -0.00 -0.08 -0.04 1.22 1.26 1y4oA9 THR 47 H 0.05 0.60 -0.04 -0.55 8.28 8.35 1y4oA9 THR 47 HA 0.19 0.01 0.31 -0.75 4.39 4.14 1y4oA9 THR 47 HB 0.06 -0.04 -0.05 -0.04 4.32 4.25 1y4oA9 THR 47 HG23 0.06 0.07 -0.20 -0.04 1.22 1.11 1y4oA9 THR 48 H 0.02 0.66 -0.15 -0.55 8.28 8.25 1y4oA9 THR 48 HA 0.01 0.02 0.30 -0.75 4.39 3.96 1y4oA9 THR 48 HB -0.02 0.10 0.09 -0.04 4.32 4.44 1y4oA9 THR 48 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.09 1y4oA9 GLN 49 H -0.06 0.33 -0.38 -0.55 8.47 7.82 1y4oA9 GLN 49 HA -0.08 0.03 0.34 -0.75 4.36 3.90 1y4oA9 GLN 49 HB2 -0.29 0.15 0.15 -0.04 2.15 2.11 1y4oA9 GLN 49 HB3 -0.25 -0.04 0.01 -0.04 2.02 1.70 1y4oA9 GLN 49 HG2 -0.09 -0.05 0.04 -0.04 2.40 2.25 1y4oA9 GLN 49 HG3 -0.09 0.22 0.13 -0.04 2.39 2.61 1y4oA9 GLN 49 HE21 -0.09 0.33 -0.12 -0.04 6.97 7.05 1y4oA9 GLN 49 HE22 -0.08 -0.08 -0.08 -0.04 7.69 7.40 1y4oA9 TYR 50 H -0.07 0.42 -0.19 -0.55 8.29 7.91 1y4oA9 TYR 50 HA -0.03 0.04 0.48 -0.75 4.56 4.29 1y4oA9 TYR 50 HB2 -0.02 0.07 0.11 -0.04 3.06 3.18 1y4oA9 TYR 50 HB3 -0.03 -0.03 -0.04 -0.04 2.98 2.83 1y4oA9 TYR 50 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.01 1y4oA9 TYR 50 HE2 -0.02 -0.03 -0.08 -0.04 6.85 6.67 1y4oA9 ALA 51 H 0.09 0.79 -0.02 -0.55 8.40 8.71 1y4oA9 ALA 51 HA -0.00 -0.02 0.20 -0.75 4.34 3.77 1y4oA9 ALA 51 HB3 0.01 0.01 -0.01 -0.04 1.41 1.37 1y4oA9 ASN 52 H 0.01 0.57 -0.25 -0.55 8.53 8.30 1y4oA9 ASN 52 HA 0.02 0.03 0.34 -0.75 4.76 4.39 1y4oA9 ASN 52 HB2 -0.00 0.18 0.13 -0.04 2.88 3.14 1y4oA9 ASN 52 HB3 -0.01 0.03 0.13 -0.04 2.79 2.91 1y4oA9 ASN 52 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 1y4oA9 ASN 52 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 1y4oA9 LEU 53 H 0.01 0.42 -0.17 -0.55 8.37 8.09 1y4oA9 LEU 53 HA 0.04 0.03 0.39 -0.75 4.35 4.05 1y4oA9 LEU 53 HB2 -0.02 0.02 0.14 -0.04 1.64 1.75 1y4oA9 LEU 53 HB3 0.01 0.14 0.23 -0.04 1.64 1.98 1y4oA9 LEU 53 HG -0.03 -0.04 -0.25 -0.04 1.64 1.28 1y4oA9 LEU 53 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1y4oA9 LEU 53 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1y4oA9 MET 54 H 0.03 0.81 -0.03 -0.55 8.47 8.73 1y4oA9 MET 54 HA 0.09 -0.03 0.31 -0.75 4.52 4.14 1y4oA9 MET 54 HB2 -0.05 0.06 -0.00 -0.04 2.15 2.12 1y4oA9 MET 54 HB3 -0.06 -0.05 -0.03 -0.04 2.03 1.85 1y4oA9 MET 54 HG2 0.07 0.17 0.05 -0.04 2.63 2.88 1y4oA9 MET 54 HG3 0.01 -0.06 -0.12 -0.04 2.56 2.35 1y4oA9 MET 54 HE3 -0.17 -0.01 -0.11 -0.04 2.10 1.78 1y4oA9 HIS 55 H 0.04 0.56 -0.31 -0.55 8.41 8.16 1y4oA9 HIS 55 HA -0.27 0.01 0.33 -0.75 4.63 3.95 1y4oA9 HIS 55 HB2 -0.14 0.08 0.10 -0.04 3.26 3.27 1y4oA9 HIS 55 HB3 -0.04 0.08 0.10 -0.04 3.20 3.29 1y4oA9 HIS 55 HD2 -0.07 -0.08 -0.03 -0.04 6.97 6.75 1y4oA9 HIS 55 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.68 1y4oA9 ASN 56 H 0.07 0.44 -0.13 -0.55 8.53 8.35 1y4oA9 ASN 56 HA -0.08 0.09 0.63 -0.75 4.76 4.65 1y4oA9 ASN 56 HB2 0.02 -0.05 0.10 -0.04 2.88 2.90 1y4oA9 ASN 56 HB3 0.05 0.04 0.12 -0.04 2.79 2.96 1y4oA9 ASN 56 HD21 0.06 0.33 0.14 -0.04 7.03 7.51 1y4oA9 ASN 56 HD22 0.05 -0.13 0.07 -0.04 7.74 7.70 1y4oA9 PHE 57 H 0.14 0.65 -0.09 -0.55 8.34 8.48 1y4oA9 PHE 57 HA -0.02 0.02 0.42 -0.75 4.62 4.29 1y4oA9 PHE 57 HB2 -0.01 0.04 0.06 -0.04 3.15 3.20 1y4oA9 PHE 57 HB3 -0.02 0.04 0.09 -0.04 3.06 3.12 1y4oA9 PHE 57 HD2 -0.00 0.03 -0.08 -0.04 7.28 7.18 1y4oA9 PHE 57 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 1y4oA9 PHE 57 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1y4oA9 ILE 58 H 0.04 0.75 -0.15 -0.55 8.25 8.35 1y4oA9 ILE 58 HA -0.04 -0.04 0.39 -0.75 4.18 3.73 1y4oA9 ILE 58 HB -0.08 0.28 0.18 -0.04 1.89 2.23 1y4oA9 ILE 58 HG12 0.16 -0.03 -0.09 -0.04 1.49 1.49 1y4oA9 ILE 58 HG13 0.14 -0.06 -0.00 -0.04 1.21 1.24 1y4oA9 ILE 58 HG23 0.18 -0.00 -0.13 -0.04 0.93 0.93 1y4oA9 ILE 58 HD13 0.11 0.00 -0.03 -0.04 0.88 0.93 1y4oA9 LEU 59 H -0.12 0.37 -0.37 -0.55 8.37 7.70 1y4oA9 LEU 59 HA -0.07 0.04 0.42 -0.75 4.35 3.99 1y4oA9 LEU 59 HB2 -0.14 0.09 0.15 -0.04 1.64 1.70 1y4oA9 LEU 59 HB3 -0.09 0.13 0.17 -0.04 1.64 1.80 1y4oA9 LEU 59 HG -0.05 -0.03 0.05 -0.04 1.64 1.57 1y4oA9 LEU 59 HD13 -0.05 0.00 0.02 -0.04 0.93 0.86 1y4oA9 LEU 59 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.64 1y4oA9 LYS 60 H -0.15 0.42 -0.14 -0.55 8.42 8.00 1y4oA9 LYS 60 HA -0.11 0.04 0.45 -0.75 4.32 3.94 1y4oA9 LYS 60 HB2 -0.10 0.02 0.13 -0.04 1.87 1.87 1y4oA9 LYS 60 HB3 -0.28 0.17 0.25 -0.04 1.79 1.88 1y4oA9 LYS 60 HG2 -0.25 -0.01 -0.16 -0.04 1.46 1.01 1y4oA9 LYS 60 HG3 -0.10 -0.04 0.04 -0.04 1.46 1.32 1y4oA9 LYS 60 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1y4oA9 LYS 60 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1y4oA9 LYS 60 HE2 -0.01 0.07 0.02 -0.04 2.99 3.02 1y4oA9 LYS 60 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1y4oA9 ALA 61 H -0.42 0.84 0.01 -0.55 8.40 8.28 1y4oA9 ALA 61 HA -0.29 -0.01 0.40 -0.75 4.34 3.69 1y4oA9 ALA 61 HB3 -0.35 0.01 0.05 -0.04 1.41 1.08 1y4oA9 ARG 62 H -0.11 0.70 -0.21 -0.55 8.46 8.28 1y4oA9 ARG 62 HA -0.04 -0.08 0.48 -0.75 4.34 3.94 1y4oA9 ARG 62 HB2 -0.06 0.26 0.22 -0.04 1.90 2.29 1y4oA9 ARG 62 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.68 1y4oA9 ARG 62 HG2 -0.02 0.30 0.11 -0.04 1.67 2.02 1y4oA9 ARG 62 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 1y4oA9 ARG 62 HD2 -0.02 -0.05 0.07 -0.04 3.22 3.17 1y4oA9 ARG 62 HD3 -0.02 -0.09 0.09 -0.04 3.22 3.16 1y4oA9 SER 63 H -0.08 0.44 -0.24 -0.55 8.46 8.03 1y4oA9 SER 63 HA -0.04 0.01 0.26 -0.75 4.49 3.96 1y4oA9 SER 63 HB2 -0.07 0.21 0.23 -0.04 3.95 4.27 1y4oA9 SER 63 HB3 -0.04 -0.05 0.06 -0.04 3.93 3.85 1y4oA9 THR 64 H -0.08 0.49 -0.14 -0.55 8.28 8.00 1y4oA9 THR 64 HA -0.04 0.03 0.33 -0.75 4.39 3.96 1y4oA9 THR 64 HB -0.04 -0.04 0.03 -0.04 4.32 4.24 1y4oA9 THR 64 HG23 -0.07 0.05 0.02 -0.04 1.22 1.18 1y4oA9 VAL 65 H -0.04 0.64 -0.10 -0.55 8.24 8.18 1y4oA9 VAL 65 HA -0.01 0.02 0.47 -0.75 4.13 3.86 1y4oA9 VAL 65 HB -0.02 0.06 0.15 -0.04 2.12 2.27 1y4oA9 VAL 65 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.64 1y4oA9 VAL 65 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 1y4oA9 ARG 66 H -0.02 0.65 -0.05 -0.55 8.46 8.48 1y4oA9 ARG 66 HA -0.01 0.13 0.35 -0.75 4.34 4.05 1y4oA9 ARG 66 HB2 -0.02 0.10 0.07 -0.04 1.90 2.00 1y4oA9 ARG 66 HB3 -0.02 -0.08 0.03 -0.04 1.80 1.69 1y4oA9 ARG 66 HG2 -0.02 0.02 0.09 -0.04 1.67 1.72 1y4oA9 ARG 66 HG3 -0.02 0.05 0.16 -0.04 1.67 1.81 1y4oA9 ARG 66 HD2 -0.03 -0.00 -0.15 -0.04 3.22 3.00 1y4oA9 ARG 66 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1y4oA9 GLU 67 H -0.02 0.34 -0.47 -0.55 8.60 7.91 1y4oA9 GLU 67 HA -0.01 -0.02 0.38 -0.75 4.29 3.88 1y4oA9 GLU 67 HB2 -0.01 0.21 0.08 -0.04 2.09 2.33 1y4oA9 GLU 67 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.88 1y4oA9 GLU 67 HG2 -0.02 -0.08 0.02 -0.04 2.34 2.23 1y4oA9 GLU 67 HG3 -0.02 0.36 0.03 -0.04 2.34 2.66 1y4oA9 ILE 68 H -0.01 0.35 -0.49 -0.55 8.25 7.55 1y4oA9 ILE 68 HA -0.00 0.01 0.57 -0.75 4.18 4.00 1y4oA9 ILE 68 HB -0.00 0.09 0.20 -0.04 1.89 2.13 1y4oA9 ILE 68 HG12 -0.00 -0.07 0.05 -0.04 1.49 1.42 1y4oA9 ILE 68 HG13 -0.00 0.15 0.12 -0.04 1.21 1.43 1y4oA9 ILE 68 HG23 -0.00 -0.04 -0.03 -0.04 0.93 0.82 1y4oA9 ILE 68 HD13 0.00 -0.03 0.06 -0.04 0.88 0.87 1y4oA9 ASP 69 H -0.01 0.28 0.02 -0.55 8.40 8.15 1y4oA9 ASP 69 HA -0.01 0.14 0.34 -0.75 4.63 4.35 1y4oA9 ASP 69 HB2 -0.00 0.31 0.28 -0.04 2.71 3.26 1y4oA9 ASP 69 HB3 -0.00 -0.13 -0.04 -0.04 2.70 2.48 1y4oA9 PRO 70 HA -0.01 0.19 0.48 -0.51 4.44 4.59 1y4oA9 PRO 70 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.22 1y4oA9 PRO 70 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 1y4oA9 PRO 70 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 1y4oA9 PRO 70 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1y4oA9 PRO 70 HD2 -0.01 0.06 0.18 -0.04 3.68 3.88 1y4oA9 PRO 70 HD3 -0.01 0.23 0.20 -0.04 3.65 4.03 1y4oA9 GLN 71 H -0.00 0.00 -0.92 -0.55 8.47 7.00 1y4oA9 GLN 71 HA -0.00 0.03 0.49 -0.75 4.36 4.13 1y4oA9 GLN 71 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.11 1y4oA9 GLN 71 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1y4oA9 GLN 71 HG2 -0.00 0.11 -0.00 -0.04 2.40 2.46 1y4oA9 GLN 71 HG3 0.00 0.01 -0.22 -0.04 2.39 2.14 1y4oA9 GLN 71 HE21 -0.00 0.04 -0.11 -0.04 6.97 6.86 1y4oA9 GLN 71 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 1y4oA9 ASN 72 H -0.00 0.50 -0.03 -0.55 8.53 8.46 1y4oA9 ASN 72 HA 0.01 0.15 0.87 -0.75 4.76 5.04 1y4oA9 ASN 72 HB2 0.01 -0.04 0.05 -0.04 2.88 2.86 1y4oA9 ASN 72 HB3 0.01 -0.03 -0.08 -0.04 2.79 2.65 1y4oA9 ASN 72 HD21 0.01 -0.10 -0.25 -0.04 7.03 6.65 1y4oA9 ASN 72 HD22 0.00 0.23 0.04 -0.04 7.74 7.97 1y4oA9 ASP 73 H 0.01 0.27 0.17 -0.55 8.40 8.31 1y4oA9 ASP 73 HA -0.00 0.13 0.55 -0.75 4.63 4.56 1y4oA9 ASP 73 HB2 -0.01 0.16 -0.26 -0.04 2.71 2.57 1y4oA9 ASP 73 HB3 -0.01 -0.01 -0.17 -0.04 2.70 2.46 1y4oA9 LEU 74 H -0.01 0.18 0.09 -0.55 8.37 8.09 1y4oA9 LEU 74 HA 0.03 0.01 0.34 -0.75 4.35 3.98 1y4oA9 LEU 74 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 1y4oA9 LEU 74 HB3 -0.00 0.03 0.18 -0.04 1.64 1.81 1y4oA9 LEU 74 HG 0.04 0.00 -0.21 -0.04 1.64 1.43 1y4oA9 LEU 74 HD13 0.03 0.01 -0.09 -0.04 0.93 0.83 1y4oA9 LEU 74 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1y4oA9 THR 75 H 0.07 0.11 0.38 -0.55 8.28 8.30 1y4oA9 THR 75 HA -0.06 0.28 1.03 -0.75 4.39 4.88 1y4oA9 THR 75 HB 0.23 -0.04 0.16 -0.04 4.32 4.63 1y4oA9 THR 75 HG23 0.08 -0.02 0.03 -0.04 1.22 1.27 1y4oA9 PHE 76 H 0.20 0.08 0.22 -0.55 8.34 8.29 1y4oA9 PHE 76 HA 0.03 0.14 0.79 -0.75 4.62 4.82 1y4oA9 PHE 76 HB2 0.02 -0.04 0.04 -0.04 3.15 3.13 1y4oA9 PHE 76 HB3 0.02 -0.01 -0.15 -0.04 3.06 2.88 1y4oA9 PHE 76 HD2 0.01 -0.07 -0.20 -0.04 7.28 6.98 1y4oA9 PHE 76 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.28 1y4oA9 PHE 76 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1y4oA9 LEU 77 H 0.14 0.69 0.18 -0.55 8.37 8.83 1y4oA9 LEU 77 HA 0.13 0.17 1.07 -0.75 4.35 4.97 1y4oA9 LEU 77 HB2 0.13 -0.01 0.03 -0.04 1.64 1.75 1y4oA9 LEU 77 HB3 0.12 0.19 0.30 -0.04 1.64 2.21 1y4oA9 LEU 77 HG 0.11 -0.05 -0.21 -0.04 1.64 1.45 1y4oA9 LEU 77 HD13 0.20 0.00 -0.03 -0.04 0.93 1.06 1y4oA9 LEU 77 HD23 0.28 -0.01 -0.04 -0.04 0.89 1.08 1y4oA9 ARG 78 H 0.10 0.24 0.02 -0.55 8.46 8.26 1y4oA9 ARG 78 HA 0.05 0.37 1.26 -0.75 4.34 5.27 1y4oA9 ARG 78 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 1y4oA9 ARG 78 HB3 0.02 -0.00 -0.08 -0.04 1.80 1.70 1y4oA9 ARG 78 HG2 0.07 0.02 -0.02 -0.04 1.67 1.70 1y4oA9 ARG 78 HG3 0.13 -0.07 -0.30 -0.04 1.67 1.39 1y4oA9 ARG 78 HD2 0.00 0.00 -0.09 -0.04 3.22 3.10 1y4oA9 ARG 78 HD3 0.02 0.00 -0.09 -0.04 3.22 3.11 1y4oA9 ILE 79 H 0.01 0.74 0.24 -0.55 8.25 8.69 1y4oA9 ILE 79 HA 0.01 0.14 0.87 -0.75 4.18 4.45 1y4oA9 ILE 79 HB -0.04 -0.03 0.20 -0.04 1.89 1.99 1y4oA9 ILE 79 HG12 0.01 -0.02 -0.15 -0.04 1.49 1.29 1y4oA9 ILE 79 HG13 -0.12 -0.00 -0.04 -0.04 1.21 1.00 1y4oA9 ILE 79 HG23 -0.04 -0.00 -0.17 -0.04 0.93 0.67 1y4oA9 ILE 79 HD13 0.02 0.03 -0.07 -0.04 0.88 0.82 1y4oA9 ARG 80 H 0.00 0.24 0.16 -0.55 8.46 8.31 1y4oA9 ARG 80 HA -0.01 0.07 1.18 -0.75 4.34 4.82 1y4oA9 ARG 80 HB2 -0.00 0.00 0.07 -0.04 1.90 1.93 1y4oA9 ARG 80 HB3 -0.00 0.08 0.03 -0.04 1.80 1.87 1y4oA9 ARG 80 HG2 -0.00 -0.03 -0.22 -0.04 1.67 1.38 1y4oA9 ARG 80 HG3 0.00 0.05 -0.07 -0.04 1.67 1.60 1y4oA9 ARG 80 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1y4oA9 ARG 80 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.15 1y4oA9 SER 81 H -0.01 0.66 0.42 -0.55 8.46 8.98 1y4oA9 SER 81 HA -0.00 0.22 0.95 -0.75 4.49 4.91 1y4oA9 SER 81 HB2 0.01 0.09 0.14 -0.04 3.95 4.15 1y4oA9 SER 81 HB3 0.01 -0.17 0.21 -0.04 3.93 3.94 1y4oA9 LYS 82 H 0.01 0.11 0.18 -0.55 8.42 8.16 1y4oA9 LYS 82 HA 0.00 0.18 0.52 -0.75 4.32 4.27 1y4oA9 LYS 82 HB2 0.00 -0.04 0.13 -0.04 1.87 1.92 1y4oA9 LYS 82 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 1y4oA9 LYS 82 HG2 0.00 0.05 -0.00 -0.04 1.46 1.47 1y4oA9 LYS 82 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1y4oA9 LYS 82 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1y4oA9 LYS 82 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 1y4oA9 LYS 82 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1y4oA9 LYS 82 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1y4oA9 LYS 83 H 0.01 -0.02 0.02 -0.55 8.42 7.87 1y4oA9 LYS 83 HA 0.01 0.19 0.70 -0.75 4.32 4.47 1y4oA9 LYS 83 HB2 0.03 -0.04 0.06 -0.04 1.87 1.88 1y4oA9 LYS 83 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1y4oA9 LYS 83 HG2 0.01 0.06 -0.01 -0.04 1.46 1.47 1y4oA9 LYS 83 HG3 0.01 -0.09 0.01 -0.04 1.46 1.35 1y4oA9 LYS 83 HD2 0.02 -0.02 0.00 -0.04 1.69 1.66 1y4oA9 LYS 83 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 1y4oA9 LYS 83 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1y4oA9 LYS 83 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1y4oA9 ASN 84 H 0.01 -0.01 -0.13 -0.55 8.53 7.86 1y4oA9 ASN 84 HA -0.00 0.23 0.76 -0.75 4.76 4.98 1y4oA9 ASN 84 HB2 -0.02 0.07 0.08 -0.04 2.88 2.96 1y4oA9 ASN 84 HB3 0.01 0.07 -0.30 -0.04 2.79 2.53 1y4oA9 ASN 84 HD21 -0.05 0.03 -0.11 -0.04 7.03 6.86 1y4oA9 ASN 84 HD22 0.09 -0.03 -0.14 -0.04 7.74 7.62 1y4oA9 GLU 85 H -0.03 0.79 0.34 -0.55 8.60 9.16 1y4oA9 GLU 85 HA -0.02 0.09 1.14 -0.75 4.29 4.74 1y4oA9 GLU 85 HB2 -0.01 0.02 -0.16 -0.04 2.09 1.90 1y4oA9 GLU 85 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 1y4oA9 GLU 85 HG2 -0.01 -0.02 -0.41 -0.04 2.34 1.86 1y4oA9 GLU 85 HG3 -0.01 0.02 -0.23 -0.04 2.34 2.08 1y4oA9 ILE 86 H -0.04 0.90 0.34 -0.55 8.25 8.90 1y4oA9 ILE 86 HA -0.15 0.19 0.99 -0.75 4.18 4.45 1y4oA9 ILE 86 HB -0.06 -0.03 0.26 -0.04 1.89 2.02 1y4oA9 ILE 86 HG12 -0.34 0.01 -0.15 -0.04 1.49 0.96 1y4oA9 ILE 86 HG13 -0.08 -0.02 -0.14 -0.04 1.21 0.93 1y4oA9 ILE 86 HG23 -0.16 -0.00 -0.11 -0.04 0.93 0.62 1y4oA9 ILE 86 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 1y4oA9 MET 87 H -0.04 0.67 0.32 -0.55 8.47 8.87 1y4oA9 MET 87 HA 0.05 0.17 0.99 -0.75 4.52 4.98 1y4oA9 MET 87 HB2 0.03 -0.01 0.01 -0.04 2.15 2.13 1y4oA9 MET 87 HB3 0.04 -0.10 0.28 -0.04 2.03 2.20 1y4oA9 MET 87 HG2 0.11 -0.01 -0.06 -0.04 2.63 2.62 1y4oA9 MET 87 HG3 0.09 -0.01 -0.06 -0.04 2.56 2.54 1y4oA9 MET 87 HE3 0.26 0.03 -0.33 -0.04 2.10 2.02 1y4oA9 VAL 88 H 0.07 0.87 0.29 -0.55 8.24 8.93 1y4oA9 VAL 88 HA 0.05 0.33 1.01 -0.75 4.13 4.77 1y4oA9 VAL 88 HB 0.07 -0.00 0.19 -0.04 2.12 2.33 1y4oA9 VAL 88 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.75 1y4oA9 VAL 88 HG23 -0.01 -0.02 -0.19 -0.04 0.95 0.68 1y4oA9 ALA 89 H 0.01 0.82 0.24 -0.55 8.40 8.92 1y4oA9 ALA 89 HA -0.13 0.12 1.10 -0.75 4.34 4.68 1y4oA9 ALA 89 HB3 -0.54 0.02 0.15 -0.04 1.41 1.00 1y4oA9 PRO 90 HA -0.53 0.02 0.56 -0.51 4.44 3.98 1y4oA9 PRO 90 HB2 -0.10 0.05 -0.05 -0.04 2.28 2.14 1y4oA9 PRO 90 HB3 0.26 -0.01 -0.01 -0.04 2.02 2.22 1y4oA9 PRO 90 HG2 -0.07 0.30 -0.07 -0.04 2.03 2.15 1y4oA9 PRO 90 HG3 0.05 -0.05 -0.12 -0.04 2.03 1.87 1y4oA9 PRO 90 HD2 -0.14 0.32 -0.31 -0.04 3.68 3.51 1y4oA9 PRO 90 HD3 0.05 0.19 0.01 -0.04 3.65 3.86 1y4oA9 ASP 91 H -0.70 0.35 0.31 -0.55 8.40 7.81 1y4oA9 ASP 91 HA -0.23 0.24 0.87 -0.75 4.63 4.76 1y4oA9 ASP 91 HB2 -0.30 0.09 -0.05 -0.04 2.71 2.41 1y4oA9 ASP 91 HB3 -0.36 0.17 0.17 -0.04 2.70 2.64 1y4oA9 LYS 92 H -0.12 0.13 0.16 -0.55 8.42 8.04 1y4oA9 LYS 92 HA -0.10 0.17 0.50 -0.75 4.32 4.13 1y4oA9 LYS 92 HB2 -0.04 -0.10 0.15 -0.04 1.87 1.85 1y4oA9 LYS 92 HB3 -0.03 0.04 0.03 -0.04 1.79 1.79 1y4oA9 LYS 92 HG2 -0.08 0.00 0.07 -0.04 1.46 1.42 1y4oA9 LYS 92 HG3 -0.04 0.00 0.05 -0.04 1.46 1.43 1y4oA9 LYS 92 HD2 -0.04 0.00 0.04 -0.04 1.69 1.65 1y4oA9 LYS 92 HD3 -0.07 0.04 -0.01 -0.04 1.68 1.60 1y4oA9 LYS 92 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 1y4oA9 LYS 92 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1y4oA9 ASP 93 H -0.02 -0.00 -0.05 -0.55 8.40 7.78 1y4oA9 ASP 93 HA 0.02 0.27 0.94 -0.75 4.63 5.11 1y4oA9 ASP 93 HB2 0.09 -0.05 0.05 -0.04 2.71 2.76 1y4oA9 ASP 93 HB3 0.07 0.03 0.02 -0.04 2.70 2.77 1y4oA9 TYR 94 H -0.02 0.09 -0.04 -0.55 8.29 7.77 1y4oA9 TYR 94 HA -0.05 -0.06 0.58 -0.75 4.56 4.28 1y4oA9 TYR 94 HB2 0.03 0.18 -0.02 -0.04 3.06 3.22 1y4oA9 TYR 94 HB3 -0.01 0.02 -0.31 -0.04 2.98 2.64 1y4oA9 TYR 94 HD2 0.00 -0.06 -0.12 -0.04 7.15 6.93 1y4oA9 TYR 94 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.72 1y4oA9 PHE 95 H 0.23 0.86 0.32 -0.55 8.34 9.19 1y4oA9 PHE 95 HA -0.27 0.32 1.10 -0.75 4.62 5.01 1y4oA9 PHE 95 HB2 0.01 -0.04 0.10 -0.04 3.15 3.17 1y4oA9 PHE 95 HB3 -0.05 0.01 -0.16 -0.04 3.06 2.82 1y4oA9 PHE 95 HD2 0.01 0.03 -0.37 -0.04 7.28 6.90 1y4oA9 PHE 95 HE2 0.11 0.06 -0.06 -0.04 7.38 7.45 1y4oA9 PHE 95 HZ 0.04 0.05 -0.05 -0.04 7.32 7.31 1y4oA9 LEU 96 H -0.25 0.67 0.27 -0.55 8.37 8.53 1y4oA9 LEU 96 HA 0.00 0.08 0.79 -0.75 4.35 4.47 1y4oA9 LEU 96 HB2 -0.13 -0.08 0.27 -0.04 1.64 1.66 1y4oA9 LEU 96 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 1y4oA9 LEU 96 HG -0.12 -0.00 -0.09 -0.04 1.64 1.38 1y4oA9 LEU 96 HD13 -0.58 -0.01 -0.08 -0.04 0.93 0.22 1y4oA9 LEU 96 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.80 1y4oA9 ILE 97 H 0.09 0.26 0.26 -0.55 8.25 8.31 1y4oA9 ILE 97 HA 0.03 0.67 1.33 -0.75 4.18 5.46 1y4oA9 ILE 97 HB 0.05 0.48 0.32 -0.04 1.89 2.69 1y4oA9 ILE 97 HG12 0.03 0.01 -0.10 -0.04 1.49 1.38 1y4oA9 ILE 97 HG13 0.11 -0.08 -0.51 -0.04 1.21 0.69 1y4oA9 ILE 97 HG23 -0.04 -0.04 -0.13 -0.04 0.93 0.68 1y4oA9 ILE 97 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 1y4oA9 VAL 98 H 0.00 0.60 0.38 -0.55 8.24 8.67 1y4oA9 VAL 98 HA -0.01 0.12 0.88 -0.75 4.13 4.37 1y4oA9 VAL 98 HB 0.01 0.05 -0.01 -0.04 2.12 2.12 1y4oA9 VAL 98 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.86 1y4oA9 VAL 98 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 1y4oA9 ILE 99 H -0.04 0.73 0.35 -0.55 8.25 8.74 1y4oA9 ILE 99 HA -0.10 0.47 1.33 -0.75 4.18 5.12 1y4oA9 ILE 99 HB -0.06 -0.05 0.21 -0.04 1.89 1.95 1y4oA9 ILE 99 HG12 -0.24 -0.04 -0.06 -0.04 1.49 1.11 1y4oA9 ILE 99 HG13 -0.36 0.06 -0.01 -0.04 1.21 0.86 1y4oA9 ILE 99 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.72 1y4oA9 ILE 99 HD13 -0.30 -0.01 -0.27 -0.04 0.88 0.26 1y4oA9 GLN 100 H -0.04 0.63 0.33 -0.55 8.47 8.84 1y4oA9 GLN 100 HA -0.01 0.21 0.99 -0.75 4.36 4.80 1y4oA9 GLN 100 HB2 -0.00 -0.03 -0.16 -0.04 2.15 1.92 1y4oA9 GLN 100 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.93 1y4oA9 GLN 100 HG2 -0.00 0.28 0.04 -0.04 2.40 2.68 1y4oA9 GLN 100 HG3 -0.00 -0.03 -0.12 -0.04 2.39 2.20 1y4oA9 GLN 100 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.91 1y4oA9 GLN 100 HE22 -0.01 -0.06 -0.04 -0.04 7.69 7.54 1y4oA9 ASN 101 H -0.00 0.68 0.34 -0.55 8.53 9.01 1y4oA9 ASN 101 HA -0.00 0.19 0.90 -0.75 4.76 5.09 1y4oA9 ASN 101 HB2 0.00 0.07 0.08 -0.04 2.88 2.99 1y4oA9 ASN 101 HB3 0.00 -0.00 0.09 -0.04 2.79 2.83 1y4oA9 ASN 101 HD21 0.00 0.03 -0.03 -0.04 7.03 7.00 1y4oA9 ASN 101 HD22 0.00 -0.10 -0.01 -0.04 7.74 7.60 1y4oA9 PRO 102 HA -0.00 0.09 0.49 -0.51 4.44 4.51 1y4oA9 PRO 102 HB2 -0.00 -0.04 0.11 -0.04 2.28 2.31 1y4oA9 PRO 102 HB3 -0.00 0.10 -0.02 -0.04 2.02 2.06 1y4oA9 PRO 102 HG2 0.00 -0.04 0.10 -0.04 2.03 2.05 1y4oA9 PRO 102 HG3 0.00 0.24 -0.07 -0.04 2.03 2.16 1y4oA9 PRO 102 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 1y4oA9 PRO 102 HD3 -0.00 0.17 -0.08 -0.04 3.65 3.70 1y4oA9 THR 103 H -0.00 0.56 0.24 -0.55 8.28 8.53 1y4oA9 THR 103 HA -0.00 0.17 0.61 -0.75 4.39 4.41 1y4oA9 THR 103 HB -0.00 0.08 -0.10 -0.04 4.32 4.26 1y4oA9 THR 103 HG23 -0.00 0.05 -0.07 -0.04 1.22 1.15 1y4oA9 GLU 104 H -0.00 0.21 -0.01 -0.55 8.60 8.26 1y4oA9 GLU 104 HA -0.01 0.27 0.67 -0.75 4.29 4.47 1y4oA9 GLU 104 HB2 -0.00 -0.00 0.00 -0.04 2.09 2.04 1y4oA9 GLU 104 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 1y4oA9 GLU 104 HG2 -0.01 0.12 -0.21 -0.04 2.34 2.21 1y4oA9 GLU 104 HG3 -0.00 -0.06 -0.51 -0.04 2.34 1.72