============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 -7.442 -2.936 -2.789 -99.200 -91.000 PHE 8 1.000 4.757 -0.511 -9.245 -99.200 -91.000 TYR 13 0.840 5.584 12.423 -20.280 -99.200 -91.000 HIS 20 0.900 1.989 24.747 -18.433 -99.200 -91.000 PHE 29 1.000 -5.548 11.341 -17.287 -99.200 -91.000 TRP 33 1.040 -4.402 7.493 -10.078 -99.200 -91.000 TRP6 33 1.020 -5.885 9.276 -9.798 -99.200 -91.000 HIS 36 0.900 -13.573 -2.128 -1.360 -99.200 -91.000 HIS 46 0.900 8.021 12.402 -17.360 -99.200 -91.000 HIS 52 0.900 12.649 -3.204 -14.623 -99.200 -91.000 TYR 55 0.840 2.194 0.568 -19.785 -99.200 -91.000 HIS 56 0.900 5.398 5.989 -28.024 -99.200 -91.000 PHE 59 1.000 -5.057 12.530 -30.130 -99.200 -91.000 HIS 64 0.900 -13.328 16.365 -26.444 -99.200 -91.000 PHE 69 1.000 -1.555 4.486 -20.846 -99.200 -91.000 PHE 72 1.000 8.797 2.078 -24.014 -99.200 -91.000 TYR 79 0.840 -3.149 -0.315 -20.333 -99.200 -91.000 TYR 83 0.840 -9.877 15.892 -14.467 -99.200 -91.000 HIS 88 0.900 -13.455 10.238 -7.566 -99.200 -91.000 TYR 107 0.840 -8.258 1.851 -11.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nycB1 GLY -1 HA2 0.02 -0.03 0.13 -0.51 4.01 3.63 1nycB1 GLY -1 HA3 0.03 -0.06 0.13 -0.51 4.01 3.60 1nycB1 SER 0 H 0.08 0.15 0.07 -0.55 8.46 8.22 1nycB1 SER 0 HA 0.05 -0.00 0.39 -0.75 4.49 4.17 1nycB1 SER 0 HB2 0.09 0.17 0.05 -0.04 3.95 4.22 1nycB1 SER 0 HB3 0.05 -0.05 0.10 -0.04 3.93 3.99 1nycB1 MET 1 H 0.07 0.06 0.19 -0.55 8.47 8.23 1nycB1 MET 1 HA 0.06 0.08 0.74 -0.75 4.52 4.65 1nycB1 MET 1 HB2 0.06 -0.05 0.13 -0.04 2.15 2.25 1nycB1 MET 1 HB3 0.06 0.09 0.10 -0.04 2.03 2.24 1nycB1 MET 1 HG2 0.02 0.03 0.03 -0.04 2.63 2.67 1nycB1 MET 1 HG3 0.03 0.00 0.05 -0.04 2.56 2.60 1nycB1 MET 1 HE3 0.03 0.01 0.03 -0.04 2.10 2.12 1nycB1 TYR 2 H 0.17 0.06 0.10 -0.55 8.29 8.07 1nycB1 TYR 2 HA 0.01 0.29 0.84 -0.75 4.56 4.95 1nycB1 TYR 2 HB2 0.02 -0.08 -0.07 -0.04 3.06 2.89 1nycB1 TYR 2 HB3 0.03 0.06 -0.21 -0.04 2.98 2.81 1nycB1 TYR 2 HD2 0.03 0.00 -0.53 -0.04 7.15 6.62 1nycB1 TYR 2 HE2 0.05 -0.03 -0.17 -0.04 6.85 6.66 1nycB1 GLN 3 H 0.05 0.60 0.37 -0.55 8.47 8.94 1nycB1 GLN 3 HA 0.05 0.06 0.76 -0.75 4.36 4.47 1nycB1 GLN 3 HB2 0.02 0.02 0.12 -0.04 2.15 2.27 1nycB1 GLN 3 HB3 0.01 0.12 0.26 -0.04 2.02 2.37 1nycB1 GLN 3 HG2 0.03 -0.04 -0.27 -0.04 2.40 2.08 1nycB1 GLN 3 HG3 0.03 -0.01 -0.02 -0.04 2.39 2.34 1nycB1 GLN 3 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1nycB1 GLN 3 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.66 1nycB1 LEU 4 H 0.00 0.20 0.13 -0.55 8.37 8.16 1nycB1 LEU 4 HA -0.05 0.29 0.91 -0.75 4.35 4.74 1nycB1 LEU 4 HB2 -0.05 0.01 -0.13 -0.04 1.64 1.43 1nycB1 LEU 4 HB3 -0.10 -0.02 0.10 -0.04 1.64 1.58 1nycB1 LEU 4 HG -0.96 -0.05 -0.41 -0.04 1.64 0.18 1nycB1 LEU 4 HD13 -0.22 0.03 -0.26 -0.04 0.93 0.44 1nycB1 LEU 4 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 1nycB1 GLN 5 H -0.11 0.69 0.36 -0.55 8.47 8.86 1nycB1 GLN 5 HA -0.08 0.10 0.89 -0.75 4.36 4.52 1nycB1 GLN 5 HB2 0.02 0.00 -0.00 -0.04 2.15 2.13 1nycB1 GLN 5 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1nycB1 GLN 5 HG2 0.02 0.02 -0.45 -0.04 2.40 1.94 1nycB1 GLN 5 HG3 0.09 -0.01 -0.00 -0.04 2.39 2.43 1nycB1 GLN 5 HE21 0.29 -0.03 -0.11 -0.04 6.97 7.08 1nycB1 GLN 5 HE22 0.19 0.05 -0.10 -0.04 7.69 7.78 1nycB1 PHE 6 H 0.11 0.16 0.18 -0.55 8.34 8.24 1nycB1 PHE 6 HA 0.03 0.21 0.89 -0.75 4.62 5.00 1nycB1 PHE 6 HB2 0.05 -0.06 0.07 -0.04 3.15 3.17 1nycB1 PHE 6 HB3 0.03 0.05 -0.08 -0.04 3.06 3.02 1nycB1 PHE 6 HD2 0.03 0.02 -0.00 -0.04 7.28 7.28 1nycB1 PHE 6 HE2 0.02 0.01 -0.05 -0.04 7.38 7.31 1nycB1 PHE 6 HZ 0.01 0.00 -0.06 -0.04 7.32 7.23 1nycB1 ILE 7 H 0.08 0.78 0.32 -0.55 8.25 8.88 1nycB1 ILE 7 HA -0.03 0.17 0.85 -0.75 4.18 4.41 1nycB1 ILE 7 HB -0.19 -0.01 0.08 -0.04 1.89 1.73 1nycB1 ILE 7 HG12 -0.54 0.05 -0.22 -0.04 1.49 0.74 1nycB1 ILE 7 HG13 -0.14 -0.06 -0.57 -0.04 1.21 0.39 1nycB1 ILE 7 HG23 -0.80 -0.02 -0.23 -0.04 0.93 -0.15 1nycB1 ILE 7 HD13 -0.23 -0.00 -0.18 -0.04 0.88 0.42 1nycB1 ASN 8 H 0.19 0.70 0.19 -0.55 8.53 9.06 1nycB1 ASN 8 HA 0.04 0.20 0.91 -0.75 4.76 5.16 1nycB1 ASN 8 HB2 0.02 0.24 0.03 -0.04 2.88 3.13 1nycB1 ASN 8 HB3 -0.00 -0.17 0.00 -0.04 2.79 2.58 1nycB1 ASN 8 HD21 -0.02 -0.09 -0.12 -0.04 7.03 6.75 1nycB1 ASN 8 HD22 0.02 0.59 -0.03 -0.04 7.74 8.28 1nycB1 LEU 9 H 0.02 0.63 0.27 -0.55 8.37 8.75 1nycB1 LEU 9 HA 0.06 0.11 0.60 -0.75 4.35 4.37 1nycB1 LEU 9 HB2 0.22 -0.01 0.10 -0.04 1.64 1.90 1nycB1 LEU 9 HB3 0.12 -0.02 -0.08 -0.04 1.64 1.61 1nycB1 LEU 9 HG -0.23 0.06 -0.09 -0.04 1.64 1.34 1nycB1 LEU 9 HD13 -0.17 -0.00 -0.16 -0.04 0.93 0.56 1nycB1 LEU 9 HD23 -0.80 -0.01 -0.22 -0.04 0.89 -0.18 1nycB1 VAL 10 H 0.23 0.66 0.32 -0.55 8.24 8.90 1nycB1 VAL 10 HA 0.11 0.14 0.66 -0.75 4.13 4.29 1nycB1 VAL 10 HB 0.42 0.05 0.11 -0.04 2.12 2.66 1nycB1 VAL 10 HG13 0.24 -0.03 -0.22 -0.04 0.97 0.93 1nycB1 VAL 10 HG23 -0.06 0.02 -0.18 -0.04 0.95 0.69 1nycB1 TYR 11 H -0.03 0.40 0.14 -0.55 8.29 8.25 1nycB1 TYR 11 HA 0.11 0.07 0.44 -0.75 4.56 4.43 1nycB1 TYR 11 HB2 0.00 -0.00 -0.05 -0.04 3.06 2.97 1nycB1 TYR 11 HB3 0.01 0.11 -0.08 -0.04 2.98 2.98 1nycB1 TYR 11 HD2 -0.07 -0.04 -0.52 -0.04 7.15 6.48 1nycB1 TYR 11 HE2 -0.28 0.01 -0.09 -0.04 6.85 6.44 1nycB1 ASP 12 H 0.18 0.22 0.09 -0.55 8.40 8.33 1nycB1 ASP 12 HA 0.09 0.11 0.75 -0.75 4.63 4.82 1nycB1 ASP 12 HB2 0.08 0.07 0.11 -0.04 2.71 2.92 1nycB1 ASP 12 HB3 0.09 0.03 0.21 -0.04 2.70 2.99 1nycB1 THR 13 H 0.13 0.29 0.16 -0.55 8.28 8.30 1nycB1 THR 13 HA 0.21 0.08 0.23 -0.75 4.39 4.16 1nycB1 THR 13 HB 0.14 0.09 0.09 -0.04 4.32 4.60 1nycB1 THR 13 HG23 0.11 0.01 -0.07 -0.04 1.22 1.23 1nycB1 THR 14 H 0.08 0.03 -0.27 -0.55 8.28 7.57 1nycB1 THR 14 HA 0.05 0.14 0.44 -0.75 4.39 4.27 1nycB1 THR 14 HB 0.03 0.05 0.10 -0.04 4.32 4.46 1nycB1 THR 14 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 1nycB1 LYS 15 H 0.07 0.32 -0.38 -0.55 8.42 7.87 1nycB1 LYS 15 HA 0.04 0.18 0.78 -0.75 4.32 4.57 1nycB1 LYS 15 HB2 0.06 0.06 0.05 -0.04 1.87 1.99 1nycB1 LYS 15 HB3 0.04 -0.01 0.14 -0.04 1.79 1.92 1nycB1 LYS 15 HG2 0.06 -0.10 -0.02 -0.04 1.46 1.35 1nycB1 LYS 15 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 1nycB1 LYS 15 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 1nycB1 LYS 15 HD3 0.03 0.06 -0.30 -0.04 1.68 1.43 1nycB1 LYS 15 HE2 0.03 -0.06 -0.07 -0.04 2.99 2.86 1nycB1 LYS 15 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 1nycB1 LEU 16 H 0.05 0.37 -0.27 -0.55 8.37 7.97 1nycB1 LEU 16 HA -0.00 0.10 0.69 -0.75 4.35 4.38 1nycB1 LEU 16 HB2 0.02 0.11 0.03 -0.04 1.64 1.75 1nycB1 LEU 16 HB3 -0.05 -0.08 0.03 -0.04 1.64 1.50 1nycB1 LEU 16 HG 0.07 0.06 -0.13 -0.04 1.64 1.60 1nycB1 LEU 16 HD13 -0.17 -0.02 -0.16 -0.04 0.93 0.54 1nycB1 LEU 16 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.69 1nycB1 THR 17 H -0.02 0.07 0.18 -0.55 8.28 7.96 1nycB1 THR 17 HA 0.03 0.23 0.70 -0.75 4.39 4.59 1nycB1 THR 17 HB 0.01 -0.03 0.19 -0.04 4.32 4.45 1nycB1 THR 17 HG23 -0.01 0.06 0.08 -0.04 1.22 1.31 1nycB1 HIS 18 H 0.12 0.22 0.17 -0.55 8.41 8.37 1nycB1 HIS 18 HA -0.01 0.14 0.49 -0.75 4.63 4.50 1nycB1 HIS 18 HB2 -0.01 0.08 0.14 -0.04 3.26 3.43 1nycB1 HIS 18 HB3 -0.02 -0.03 0.11 -0.04 3.20 3.22 1nycB1 HIS 18 HD2 -0.02 0.00 -0.13 -0.04 6.97 6.78 1nycB1 HIS 18 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.73 1nycB1 LEU 19 H 0.02 0.08 -0.14 -0.55 8.37 7.78 1nycB1 LEU 19 HA -0.11 0.14 0.43 -0.75 4.35 4.05 1nycB1 LEU 19 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 1nycB1 LEU 19 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 1nycB1 LEU 19 HG -0.08 -0.02 -0.19 -0.04 1.64 1.31 1nycB1 LEU 19 HD13 -0.05 0.03 0.04 -0.04 0.93 0.90 1nycB1 LEU 19 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.80 1nycB1 GLU 20 H -0.08 0.03 -0.28 -0.55 8.60 7.73 1nycB1 GLU 20 HA -0.13 0.06 0.42 -0.75 4.29 3.90 1nycB1 GLU 20 HB2 -0.09 0.05 0.16 -0.04 2.09 2.17 1nycB1 GLU 20 HB3 -0.14 0.04 0.01 -0.04 1.99 1.85 1nycB1 GLU 20 HG2 -0.14 0.05 0.06 -0.04 2.34 2.26 1nycB1 GLU 20 HG3 -0.10 -0.06 0.05 -0.04 2.34 2.19 1nycB1 GLN 21 H -0.12 0.51 -0.19 -0.55 8.47 8.12 1nycB1 GLN 21 HA -0.13 -0.00 0.30 -0.75 4.36 3.77 1nycB1 GLN 21 HB2 -0.18 0.10 0.11 -0.04 2.15 2.13 1nycB1 GLN 21 HB3 -0.06 -0.01 -0.04 -0.04 2.02 1.86 1nycB1 GLN 21 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.30 1nycB1 GLN 21 HG3 -0.04 0.08 -0.05 -0.04 2.39 2.34 1nycB1 GLN 21 HE21 0.07 -0.04 -0.06 -0.04 6.97 6.90 1nycB1 GLN 21 HE22 0.07 0.11 0.04 -0.04 7.69 7.86 1nycB1 THR 22 H -0.27 0.52 -0.20 -0.55 8.28 7.79 1nycB1 THR 22 HA -0.17 0.02 0.39 -0.75 4.39 3.88 1nycB1 THR 22 HB -0.19 0.10 0.13 -0.04 4.32 4.32 1nycB1 THR 22 HG23 -0.13 -0.01 -0.09 -0.04 1.22 0.95 1nycB1 ASN 23 H -0.14 0.41 -0.28 -0.55 8.53 7.97 1nycB1 ASN 23 HA -0.14 0.08 0.52 -0.75 4.76 4.47 1nycB1 ASN 23 HB2 -0.09 0.06 0.13 -0.04 2.88 2.93 1nycB1 ASN 23 HB3 -0.01 -0.03 -0.10 -0.04 2.79 2.60 1nycB1 ASN 23 HD21 -0.10 0.01 0.02 -0.04 7.03 6.92 1nycB1 ASN 23 HD22 -0.11 0.49 0.11 -0.04 7.74 8.19 1nycB1 ILE 24 H -0.10 0.52 -0.06 -0.55 8.25 8.07 1nycB1 ILE 24 HA 0.13 0.02 0.34 -0.75 4.18 3.91 1nycB1 ILE 24 HB -0.17 0.08 0.09 -0.04 1.89 1.85 1nycB1 ILE 24 HG12 -0.25 -0.04 -0.05 -0.04 1.49 1.12 1nycB1 ILE 24 HG13 -0.20 0.10 0.02 -0.04 1.21 1.09 1nycB1 ILE 24 HG23 -0.13 -0.02 -0.17 -0.04 0.93 0.57 1nycB1 ILE 24 HD13 -0.78 -0.03 -0.13 -0.04 0.88 -0.10 1nycB1 ASN 25 H -0.06 0.56 -0.32 -0.55 8.53 8.17 1nycB1 ASN 25 HA 0.04 -0.06 0.22 -0.75 4.76 4.20 1nycB1 ASN 25 HB2 -0.07 0.14 0.13 -0.04 2.88 3.05 1nycB1 ASN 25 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.73 1nycB1 ASN 25 HD21 -0.00 -0.09 -0.08 -0.04 7.03 6.82 1nycB1 ASN 25 HD22 -0.04 -0.02 -0.08 -0.04 7.74 7.57 1nycB1 LEU 26 H -0.18 0.34 -0.47 -0.55 8.37 7.52 1nycB1 LEU 26 HA -0.11 0.03 0.42 -0.75 4.35 3.93 1nycB1 LEU 26 HB2 -1.00 0.13 -0.02 -0.04 1.64 0.70 1nycB1 LEU 26 HB3 -0.48 -0.07 0.02 -0.04 1.64 1.07 1nycB1 LEU 26 HG -0.30 0.25 0.13 -0.04 1.64 1.68 1nycB1 LEU 26 HD13 -0.57 -0.03 -0.00 -0.04 0.93 0.29 1nycB1 LEU 26 HD23 -0.41 -0.04 -0.03 -0.04 0.89 0.37 1nycB1 PHE 27 H 0.02 0.46 -0.38 -0.55 8.34 7.89 1nycB1 PHE 27 HA 0.03 0.11 0.46 -0.75 4.62 4.46 1nycB1 PHE 27 HB2 -0.02 0.08 -0.04 -0.04 3.15 3.14 1nycB1 PHE 27 HB3 -0.08 -0.09 -0.04 -0.04 3.06 2.81 1nycB1 PHE 27 HD2 -0.12 0.04 -0.09 -0.04 7.28 7.08 1nycB1 PHE 27 HE2 -0.00 -0.01 -0.44 -0.04 7.38 6.89 1nycB1 PHE 27 HZ 0.07 0.18 -0.27 -0.04 7.32 7.25 1nycB1 ILE 28 H 0.19 0.24 -0.18 -0.55 8.25 7.96 1nycB1 ILE 28 HA 0.24 0.08 0.37 -0.75 4.18 4.12 1nycB1 ILE 28 HB 0.12 0.12 0.17 -0.04 1.89 2.25 1nycB1 ILE 28 HG12 0.14 -0.04 -0.20 -0.04 1.49 1.35 1nycB1 ILE 28 HG13 0.14 0.08 -0.13 -0.04 1.21 1.25 1nycB1 ILE 28 HG23 0.10 -0.01 0.02 -0.04 0.93 0.99 1nycB1 ILE 28 HD13 0.13 -0.04 -0.06 -0.04 0.88 0.87 1nycB1 GLY 29 H 0.25 0.52 0.46 -0.55 8.43 9.11 1nycB1 GLY 29 HA2 -0.07 -0.04 0.25 -0.51 4.01 3.64 1nycB1 GLY 29 HA3 -0.28 0.19 0.83 -0.51 4.01 4.23 1nycB1 ASN 30 H -0.55 0.26 0.25 -0.55 8.53 7.94 1nycB1 ASN 30 HA -0.06 0.21 0.98 -0.75 4.76 5.13 1nycB1 ASN 30 HB2 -0.20 0.03 0.22 -0.04 2.88 2.90 1nycB1 ASN 30 HB3 -0.09 0.01 0.04 -0.04 2.79 2.70 1nycB1 ASN 30 HD21 -0.02 0.00 -0.07 -0.04 7.03 6.90 1nycB1 ASN 30 HD22 -0.10 0.03 0.02 -0.04 7.74 7.64 1nycB1 TRP 31 H 0.17 0.57 0.41 -0.55 7.97 8.57 1nycB1 TRP 31 HA 0.07 0.25 0.85 -0.75 4.62 5.04 1nycB1 TRP 31 HB2 -0.04 -0.05 0.02 -0.04 3.23 3.12 1nycB1 TRP 31 HB3 0.16 -0.04 -0.16 -0.04 3.23 3.16 1nycB1 TRP 31 HD1 -0.02 0.06 -0.21 -0.04 7.22 7.00 1nycB1 TRP 31 HE1 0.05 0.28 -0.40 -0.04 10.20 10.08 1nycB1 TRP 31 HE3 0.07 -0.06 -0.70 -0.04 7.59 6.86 1nycB1 TRP 31 HZ2 0.04 0.19 -0.30 -0.04 7.44 7.32 1nycB1 TRP 31 HZ3 -0.02 -0.08 -0.59 -0.04 7.13 6.40 1nycB1 TRP 31 HH2 0.02 0.14 -0.17 -0.04 7.19 7.14 1nycB1 SER 32 H 0.41 0.66 0.39 -0.55 8.46 9.37 1nycB1 SER 32 HA 0.44 0.22 1.01 -0.75 4.49 5.40 1nycB1 SER 32 HB2 0.36 0.03 0.04 -0.04 3.95 4.34 1nycB1 SER 32 HB3 0.19 -0.01 -0.20 -0.04 3.93 3.87 1nycB1 ASN 33 H 0.19 0.79 0.34 -0.55 8.53 9.30 1nycB1 ASN 33 HA -0.02 0.13 0.91 -0.75 4.76 5.02 1nycB1 ASN 33 HB2 -0.86 0.16 0.04 -0.04 2.88 2.18 1nycB1 ASN 33 HB3 -0.31 -0.00 0.17 -0.04 2.79 2.60 1nycB1 ASN 33 HD21 -0.14 -0.08 0.11 -0.04 7.03 6.89 1nycB1 ASN 33 HD22 -0.31 0.58 0.20 -0.04 7.74 8.16 1nycB1 HIS 34 H 0.15 0.21 0.14 -0.55 8.41 8.37 1nycB1 HIS 34 HA 0.15 0.13 0.37 -0.75 4.63 4.52 1nycB1 HIS 34 HB2 0.11 0.03 0.10 -0.04 3.26 3.46 1nycB1 HIS 34 HB3 0.04 -0.03 0.16 -0.04 3.20 3.32 1nycB1 HIS 34 HD2 0.02 -0.02 -0.09 -0.04 6.97 6.83 1nycB1 HIS 34 HE1 0.09 0.04 0.00 -0.04 7.75 7.84 1nycB1 GLN 35 H 0.00 0.06 -0.02 -0.55 8.47 7.97 1nycB1 GLN 35 HA -0.14 0.11 0.36 -0.75 4.36 3.94 1nycB1 GLN 35 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.22 1nycB1 GLN 35 HB3 -0.07 -0.03 0.09 -0.04 2.02 1.97 1nycB1 GLN 35 HG2 -0.06 0.04 -0.13 -0.04 2.40 2.21 1nycB1 GLN 35 HG3 -0.04 0.02 0.06 -0.04 2.39 2.38 1nycB1 GLN 35 HE21 -0.03 0.00 0.01 -0.04 6.97 6.91 1nycB1 GLN 35 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 1nycB1 LEU 36 H -0.15 0.02 -0.22 -0.55 8.37 7.47 1nycB1 LEU 36 HA -0.12 0.14 0.56 -0.75 4.35 4.18 1nycB1 LEU 36 HB2 -0.12 -0.01 0.00 -0.04 1.64 1.47 1nycB1 LEU 36 HB3 -0.07 0.03 0.03 -0.04 1.64 1.58 1nycB1 LEU 36 HG -0.10 -0.09 -0.01 -0.04 1.64 1.40 1nycB1 LEU 36 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 1nycB1 LEU 36 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.77 1nycB1 GLN 37 H -0.40 0.21 -0.46 -0.55 8.47 7.27 1nycB1 GLN 37 HA -1.77 0.00 0.32 -0.75 4.36 2.15 1nycB1 GLN 37 HB2 -0.31 0.10 -0.02 -0.04 2.15 1.89 1nycB1 GLN 37 HB3 -0.52 -0.03 0.20 -0.04 2.02 1.63 1nycB1 GLN 37 HG2 -0.51 0.01 0.05 -0.04 2.40 1.91 1nycB1 GLN 37 HG3 -0.35 0.10 -0.14 -0.04 2.39 1.96 1nycB1 GLN 37 HE21 -0.05 -0.06 0.01 -0.04 6.97 6.83 1nycB1 GLN 37 HE22 -0.13 0.02 -0.01 -0.04 7.69 7.53 1nycB1 LYS 38 H -0.24 0.34 0.06 -0.55 8.42 8.02 1nycB1 LYS 38 HA 0.03 0.28 1.02 -0.75 4.32 4.90 1nycB1 LYS 38 HB2 -0.01 0.12 -0.22 -0.04 1.87 1.73 1nycB1 LYS 38 HB3 0.08 -0.13 -0.04 -0.04 1.79 1.67 1nycB1 LYS 38 HG2 0.22 -0.05 -0.31 -0.04 1.46 1.28 1nycB1 LYS 38 HG3 0.08 0.11 0.03 -0.04 1.46 1.65 1nycB1 LYS 38 HD2 0.07 0.02 -0.07 -0.04 1.69 1.66 1nycB1 LYS 38 HD3 0.17 -0.05 -0.11 -0.04 1.68 1.65 1nycB1 LYS 38 HE2 0.12 -0.03 -0.13 -0.04 2.99 2.91 1nycB1 LYS 38 HE3 0.07 0.04 -0.10 -0.04 2.99 2.96 1nycB1 SER 39 H 0.15 0.80 0.44 -0.55 8.46 9.30 1nycB1 SER 39 HA 0.31 0.21 1.07 -0.75 4.49 5.32 1nycB1 SER 39 HB2 0.21 -0.06 -0.01 -0.04 3.95 4.05 1nycB1 SER 39 HB3 0.09 -0.06 0.02 -0.04 3.93 3.94 1nycB1 ILE 40 H 0.15 0.52 0.29 -0.55 8.25 8.66 1nycB1 ILE 40 HA -0.07 0.28 0.99 -0.75 4.18 4.63 1nycB1 ILE 40 HB -0.10 0.03 -0.08 -0.04 1.89 1.70 1nycB1 ILE 40 HG12 -0.20 -0.05 -0.03 -0.04 1.49 1.17 1nycB1 ILE 40 HG13 0.06 0.03 -0.15 -0.04 1.21 1.11 1nycB1 ILE 40 HG23 -0.16 -0.02 -0.25 -0.04 0.93 0.46 1nycB1 ILE 40 HD13 -0.75 0.00 -0.17 -0.04 0.88 -0.08 1nycB1 CYS 41 H -0.08 0.63 0.30 -0.55 8.50 8.79 1nycB1 CYS 41 HA 0.10 0.28 1.02 -0.75 4.58 5.22 1nycB1 CYS 41 HB2 -0.01 -0.02 -0.04 -0.04 2.97 2.86 1nycB1 CYS 41 HB3 0.03 -0.06 0.13 -0.04 2.97 3.03 1nycB1 ILE 42 H 0.23 0.68 0.31 -0.55 8.25 8.92 1nycB1 ILE 42 HA 0.03 0.26 1.06 -0.75 4.18 4.77 1nycB1 ILE 42 HB 0.27 0.19 0.19 -0.04 1.89 2.50 1nycB1 ILE 42 HG12 -0.08 -0.06 -0.13 -0.04 1.49 1.18 1nycB1 ILE 42 HG13 0.11 -0.07 -0.23 -0.04 1.21 0.98 1nycB1 ILE 42 HG23 -0.01 -0.03 -0.24 -0.04 0.93 0.61 1nycB1 ILE 42 HD13 -0.14 0.02 -0.11 -0.04 0.88 0.62 1nycB1 ARG 43 H 0.05 0.65 0.43 -0.55 8.46 9.03 1nycB1 ARG 43 HA 0.10 0.15 0.91 -0.75 4.34 4.75 1nycB1 ARG 43 HB2 0.07 -0.02 -0.11 -0.04 1.90 1.80 1nycB1 ARG 43 HB3 0.06 0.06 -0.07 -0.04 1.80 1.81 1nycB1 ARG 43 HG2 0.07 0.05 -0.09 -0.04 1.67 1.66 1nycB1 ARG 43 HG3 0.10 -0.04 -0.60 -0.04 1.67 1.09 1nycB1 ARG 43 HD2 0.03 0.01 -0.09 -0.04 3.22 3.13 1nycB1 ARG 43 HD3 0.06 0.00 -0.11 -0.04 3.22 3.13 1nycB1 HIS 44 H 0.17 0.17 0.15 -0.55 8.41 8.35 1nycB1 HIS 44 HA -0.01 0.19 0.88 -0.75 4.63 4.94 1nycB1 HIS 44 HB2 0.06 -0.02 0.14 -0.04 3.26 3.39 1nycB1 HIS 44 HB3 -0.04 -0.03 0.25 -0.04 3.20 3.34 1nycB1 HIS 44 HD2 -0.59 0.23 0.17 -0.04 6.97 6.74 1nycB1 HIS 44 HE1 -0.23 -0.16 0.09 -0.04 7.75 7.41 1nycB1 GLY 45 H 0.07 0.49 0.06 -0.55 8.43 8.50 1nycB1 GLY 45 HA2 -0.08 0.12 0.59 -0.51 4.01 4.12 1nycB1 GLY 45 HA3 -0.03 -0.00 0.23 -0.51 4.01 3.70 1nycB1 ASP 46 H -0.06 0.21 0.16 -0.55 8.40 8.16 1nycB1 ASP 46 HA -0.05 0.12 0.40 -0.75 4.63 4.35 1nycB1 ASP 46 HB2 -0.07 -0.11 0.21 -0.04 2.71 2.71 1nycB1 ASP 46 HB3 -0.18 0.25 -0.02 -0.04 2.70 2.71 1nycB1 ASP 47 H -0.00 0.18 0.14 -0.55 8.40 8.16 1nycB1 ASP 47 HA 0.06 0.13 0.35 -0.75 4.63 4.42 1nycB1 ASP 47 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1nycB1 ASP 47 HB3 0.03 0.06 0.09 -0.04 2.70 2.84 1nycB1 THR 48 H -0.02 -0.02 -0.34 -0.55 8.28 7.34 1nycB1 THR 48 HA -0.01 0.18 0.62 -0.75 4.39 4.42 1nycB1 THR 48 HB -0.00 0.04 0.08 -0.04 4.32 4.39 1nycB1 THR 48 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1nycB1 SER 49 H -0.04 0.29 -0.28 -0.55 8.46 7.89 1nycB1 SER 49 HA 0.02 0.02 0.30 -0.75 4.49 4.08 1nycB1 SER 49 HB2 -0.07 0.08 0.01 -0.04 3.95 3.93 1nycB1 SER 49 HB3 -0.03 0.19 0.03 -0.04 3.93 4.08 1nycB1 HIS 50 H 0.17 0.07 0.14 -0.55 8.41 8.25 1nycB1 HIS 50 HA -0.07 0.16 0.76 -0.75 4.63 4.72 1nycB1 HIS 50 HB2 -0.08 0.01 0.08 -0.04 3.26 3.23 1nycB1 HIS 50 HB3 -0.04 -0.07 0.16 -0.04 3.20 3.21 1nycB1 HIS 50 HD2 -0.06 0.05 -0.05 -0.04 6.97 6.87 1nycB1 HIS 50 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.70 1nycB1 ASN 51 H 0.03 0.12 0.13 -0.55 8.53 8.27 1nycB1 ASN 51 HA 0.01 0.01 0.38 -0.75 4.76 4.41 1nycB1 ASN 51 HB2 0.14 0.07 -0.21 -0.04 2.88 2.84 1nycB1 ASN 51 HB3 0.26 0.27 0.18 -0.04 2.79 3.46 1nycB1 ASN 51 HD21 0.12 0.03 -0.02 -0.04 7.03 7.12 1nycB1 ASN 51 HD22 0.04 0.01 -0.21 -0.04 7.74 7.54 1nycB1 GLN 52 H -0.28 0.01 -0.12 -0.55 8.47 7.53 1nycB1 GLN 52 HA -0.23 0.32 0.64 -0.75 4.36 4.34 1nycB1 GLN 52 HB2 -1.11 -0.12 0.05 -0.04 2.15 0.94 1nycB1 GLN 52 HB3 -1.74 0.02 -0.05 -0.04 2.02 0.20 1nycB1 GLN 52 HG2 -0.30 0.00 -0.11 -0.04 2.40 1.94 1nycB1 GLN 52 HG3 -0.26 -0.05 -0.47 -0.04 2.39 1.57 1nycB1 GLN 52 HE21 0.01 0.02 0.03 -0.04 6.97 6.98 1nycB1 GLN 52 HE22 -0.08 0.13 0.01 -0.04 7.69 7.71 1nycB1 TYR 53 H -0.03 0.63 0.37 -0.55 8.29 8.71 1nycB1 TYR 53 HA 0.18 0.10 0.90 -0.75 4.56 4.99 1nycB1 TYR 53 HB2 -0.13 -0.02 -0.18 -0.04 3.06 2.69 1nycB1 TYR 53 HB3 0.16 0.03 -0.21 -0.04 2.98 2.92 1nycB1 TYR 53 HD2 0.09 0.02 -0.41 -0.04 7.15 6.81 1nycB1 TYR 53 HE2 -0.05 0.08 -0.06 -0.04 6.85 6.78 1nycB1 HIS 54 H 0.51 0.72 0.26 -0.55 8.41 9.35 1nycB1 HIS 54 HA 0.33 0.15 0.90 -0.75 4.63 5.25 1nycB1 HIS 54 HB2 0.18 -0.03 0.00 -0.04 3.26 3.37 1nycB1 HIS 54 HB3 0.20 0.03 0.07 -0.04 3.20 3.45 1nycB1 HIS 54 HD2 0.08 -0.05 -0.20 -0.04 6.97 6.75 1nycB1 HIS 54 HE1 0.04 -0.06 0.03 -0.04 7.75 7.71 1nycB1 ILE 55 H -0.13 0.20 0.17 -0.55 8.25 7.93 1nycB1 ILE 55 HA 0.10 0.12 0.76 -0.75 4.18 4.41 1nycB1 ILE 55 HB -0.14 -0.02 0.08 -0.04 1.89 1.77 1nycB1 ILE 55 HG12 -0.08 0.04 -0.12 -0.04 1.49 1.29 1nycB1 ILE 55 HG13 -0.01 -0.04 -0.08 -0.04 1.21 1.05 1nycB1 ILE 55 HG23 -0.07 0.00 -0.19 -0.04 0.93 0.64 1nycB1 ILE 55 HD13 -0.32 -0.01 -0.12 -0.04 0.88 0.39 1nycB1 LEU 56 H 0.11 0.62 0.43 -0.55 8.37 8.98 1nycB1 LEU 56 HA 0.05 0.12 0.70 -0.75 4.35 4.47 1nycB1 LEU 56 HB2 0.12 -0.02 -0.07 -0.04 1.64 1.63 1nycB1 LEU 56 HB3 0.10 -0.02 -0.04 -0.04 1.64 1.64 1nycB1 LEU 56 HG 0.17 0.01 -0.09 -0.04 1.64 1.69 1nycB1 LEU 56 HD13 0.10 0.00 -0.15 -0.04 0.93 0.84 1nycB1 LEU 56 HD23 0.18 0.01 -0.07 -0.04 0.89 0.97 1nycB1 PHE 57 H 0.14 0.38 0.25 -0.55 8.34 8.56 1nycB1 PHE 57 HA -0.01 0.10 0.57 -0.75 4.62 4.52 1nycB1 PHE 57 HB2 0.01 0.10 -0.24 -0.04 3.15 2.98 1nycB1 PHE 57 HB3 0.00 -0.07 -0.01 -0.04 3.06 2.95 1nycB1 PHE 57 HD2 0.01 0.04 -0.04 -0.04 7.28 7.25 1nycB1 PHE 57 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 1nycB1 PHE 57 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 1nycB1 ILE 58 H -0.56 0.23 0.10 -0.55 8.25 7.48 1nycB1 ILE 58 HA -0.18 0.24 0.82 -0.75 4.18 4.30 1nycB1 ILE 58 HB -0.27 -0.05 0.18 -0.04 1.89 1.71 1nycB1 ILE 58 HG12 -0.17 0.08 -0.03 -0.04 1.49 1.32 1nycB1 ILE 58 HG13 -0.17 -0.06 -0.29 -0.04 1.21 0.64 1nycB1 ILE 58 HG23 -0.15 -0.00 -0.13 -0.04 0.93 0.61 1nycB1 ILE 58 HD13 -0.21 0.00 -0.06 -0.04 0.88 0.56 1nycB1 ASP 59 H -0.12 0.82 0.15 -0.55 8.40 8.69 1nycB1 ASP 59 HA -0.25 0.09 0.78 -0.75 4.63 4.50 1nycB1 ASP 59 HB2 0.35 0.06 0.01 -0.04 2.71 3.10 1nycB1 ASP 59 HB3 0.13 0.05 0.23 -0.04 2.70 3.07 1nycB1 THR 60 H -0.14 0.28 0.16 -0.55 8.28 8.04 1nycB1 THR 60 HA -0.07 0.16 0.60 -0.75 4.39 4.33 1nycB1 THR 60 HB -0.08 0.05 0.07 -0.04 4.32 4.32 1nycB1 THR 60 HG23 -0.12 0.02 -0.14 -0.04 1.22 0.94 1nycB1 ALA 61 H -0.06 0.01 -0.11 -0.55 8.40 7.70 1nycB1 ALA 61 HA -0.16 0.18 0.68 -0.75 4.34 4.29 1nycB1 ALA 61 HB3 -0.23 0.01 0.05 -0.04 1.41 1.20 1nycB1 HIS 62 H 0.03 -0.01 -0.23 -0.55 8.41 7.65 1nycB1 HIS 62 HA 0.04 0.31 0.94 -0.75 4.63 5.17 1nycB1 HIS 62 HB2 0.07 -0.06 -0.03 -0.04 3.26 3.21 1nycB1 HIS 62 HB3 0.06 0.07 0.10 -0.04 3.20 3.38 1nycB1 HIS 62 HD2 0.04 0.06 -0.04 -0.04 6.97 6.98 1nycB1 HIS 62 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 1nycB1 GLN 63 H 0.04 0.11 -0.12 -0.55 8.47 7.95 1nycB1 GLN 63 HA 0.06 0.02 0.33 -0.75 4.36 4.03 1nycB1 GLN 63 HB2 0.14 0.15 -0.14 -0.04 2.15 2.26 1nycB1 GLN 63 HB3 0.10 -0.03 0.19 -0.04 2.02 2.23 1nycB1 GLN 63 HG2 -0.23 0.01 -0.06 -0.04 2.40 2.08 1nycB1 GLN 63 HG3 -0.14 -0.01 -0.01 -0.04 2.39 2.19 1nycB1 GLN 63 HE21 -0.07 0.23 -0.18 -0.04 6.97 6.91 1nycB1 GLN 63 HE22 -0.08 -0.07 -0.02 -0.04 7.69 7.48 1nycB1 ARG 64 H 0.11 0.29 0.14 -0.55 8.46 8.45 1nycB1 ARG 64 HA 0.10 0.49 1.05 -0.75 4.34 5.22 1nycB1 ARG 64 HB2 0.14 -0.21 0.04 -0.04 1.90 1.83 1nycB1 ARG 64 HB3 0.08 0.02 -0.04 -0.04 1.80 1.83 1nycB1 ARG 64 HG2 0.10 0.11 -0.03 -0.04 1.67 1.81 1nycB1 ARG 64 HG3 0.15 0.06 -0.45 -0.04 1.67 1.39 1nycB1 ARG 64 HD2 0.07 -0.03 -0.09 -0.04 3.22 3.13 1nycB1 ARG 64 HD3 0.09 -0.07 -0.10 -0.04 3.22 3.10 1nycB1 ILE 65 H -0.16 0.54 0.32 -0.55 8.25 8.40 1nycB1 ILE 65 HA 0.01 0.20 0.91 -0.75 4.18 4.55 1nycB1 ILE 65 HB -0.02 0.03 0.09 -0.04 1.89 1.96 1nycB1 ILE 65 HG12 -0.65 0.04 -0.01 -0.04 1.49 0.83 1nycB1 ILE 65 HG13 -0.00 -0.06 -0.14 -0.04 1.21 0.97 1nycB1 ILE 65 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 1nycB1 ILE 65 HD13 -0.17 0.00 -0.12 -0.04 0.88 0.54 1nycB1 LYS 66 H 0.11 0.51 0.36 -0.55 8.42 8.85 1nycB1 LYS 66 HA -0.02 0.45 1.16 -0.75 4.32 5.16 1nycB1 LYS 66 HB2 0.13 -0.14 0.12 -0.04 1.87 1.94 1nycB1 LYS 66 HB3 0.03 0.08 0.07 -0.04 1.79 1.93 1nycB1 LYS 66 HG2 0.04 0.06 -0.24 -0.04 1.46 1.28 1nycB1 LYS 66 HG3 0.16 -0.07 -0.13 -0.04 1.46 1.38 1nycB1 LYS 66 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 1nycB1 LYS 66 HD3 -0.02 0.06 -0.09 -0.04 1.68 1.60 1nycB1 LYS 66 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.80 1nycB1 LYS 66 HE3 -0.03 0.03 -0.09 -0.04 2.99 2.86 1nycB1 PHE 67 H -0.22 0.71 0.44 -0.55 8.34 8.71 1nycB1 PHE 67 HA 0.09 0.07 0.85 -0.75 4.62 4.88 1nycB1 PHE 67 HB2 0.12 0.07 -0.16 -0.04 3.15 3.14 1nycB1 PHE 67 HB3 0.00 -0.03 -0.28 -0.04 3.06 2.71 1nycB1 PHE 67 HD2 -0.04 -0.03 -0.41 -0.04 7.28 6.76 1nycB1 PHE 67 HE2 -0.75 0.01 -0.21 -0.04 7.38 6.39 1nycB1 PHE 67 HZ -0.39 0.02 -0.18 -0.04 7.32 6.74 1nycB1 SER 68 H 0.41 0.59 0.35 -0.55 8.46 9.25 1nycB1 SER 68 HA 0.39 0.14 0.71 -0.75 4.49 4.99 1nycB1 SER 68 HB2 0.19 0.15 0.17 -0.04 3.95 4.42 1nycB1 SER 68 HB3 0.16 0.00 -0.01 -0.04 3.93 4.04 1nycB1 SER 69 H 0.26 0.23 0.16 -0.55 8.46 8.57 1nycB1 SER 69 HA -0.58 0.20 0.65 -0.75 4.49 4.01 1nycB1 SER 69 HB2 -0.33 0.02 0.16 -0.04 3.95 3.76 1nycB1 SER 69 HB3 -0.16 0.06 0.14 -0.04 3.93 3.93 1nycB1 PHE 70 H 0.01 0.48 0.24 -0.55 8.34 8.51 1nycB1 PHE 70 HA -0.01 0.07 0.30 -0.75 4.62 4.23 1nycB1 PHE 70 HB2 -0.08 -0.02 0.15 -0.04 3.15 3.16 1nycB1 PHE 70 HB3 -0.05 0.03 -0.02 -0.04 3.06 2.98 1nycB1 PHE 70 HD2 0.01 -0.02 -0.12 -0.04 7.28 7.11 1nycB1 PHE 70 HE2 0.08 0.05 -0.23 -0.04 7.38 7.24 1nycB1 PHE 70 HZ 0.06 -0.02 -0.10 -0.04 7.32 7.22 1nycB1 ASP 71 H 0.08 0.02 -0.21 -0.55 8.40 7.74 1nycB1 ASP 71 HA 0.03 0.27 0.88 -0.75 4.63 5.05 1nycB1 ASP 71 HB2 0.04 -0.02 0.04 -0.04 2.71 2.73 1nycB1 ASP 71 HB3 0.02 0.02 0.15 -0.04 2.70 2.86 1nycB1 ASN 72 H 0.06 0.22 -0.35 -0.55 8.53 7.91 1nycB1 ASN 72 HA 0.04 0.20 0.87 -0.75 4.76 5.11 1nycB1 ASN 72 HB2 0.04 0.05 -0.04 -0.04 2.88 2.90 1nycB1 ASN 72 HB3 0.07 -0.01 0.20 -0.04 2.79 3.01 1nycB1 ASN 72 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 1nycB1 ASN 72 HD22 0.06 0.03 0.04 -0.04 7.74 7.83 1nycB1 GLU 73 H 0.04 0.23 -0.14 -0.55 8.60 8.18 1nycB1 GLU 73 HA 0.08 0.15 0.34 -0.75 4.29 4.10 1nycB1 GLU 73 HB2 0.03 -0.02 0.05 -0.04 2.09 2.10 1nycB1 GLU 73 HB3 0.03 0.02 -0.09 -0.04 1.99 1.91 1nycB1 GLU 73 HG2 0.06 0.01 0.01 -0.04 2.34 2.39 1nycB1 GLU 73 HG3 0.04 0.08 -0.02 -0.04 2.34 2.40 1nycB1 GLU 74 H 0.03 -0.02 -0.45 -0.55 8.60 7.62 1nycB1 GLU 74 HA 0.01 0.07 0.41 -0.75 4.29 4.02 1nycB1 GLU 74 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1nycB1 GLU 74 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1nycB1 GLU 74 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1nycB1 GLU 74 HG3 0.00 -0.11 0.03 -0.04 2.34 2.21 1nycB1 ILE 75 H 0.05 0.21 -0.11 -0.55 8.25 7.85 1nycB1 ILE 75 HA -0.04 0.25 0.87 -0.75 4.18 4.50 1nycB1 ILE 75 HB 0.08 -0.02 0.17 -0.04 1.89 2.09 1nycB1 ILE 75 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.32 1nycB1 ILE 75 HG13 0.01 -0.14 -0.07 -0.04 1.21 0.96 1nycB1 ILE 75 HG23 -0.21 0.00 -0.21 -0.04 0.93 0.47 1nycB1 ILE 75 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 1nycB1 ILE 76 H -0.08 0.57 0.40 -0.55 8.25 8.58 1nycB1 ILE 76 HA 0.02 0.23 1.02 -0.75 4.18 4.71 1nycB1 ILE 76 HB -0.07 -0.05 0.11 -0.04 1.89 1.84 1nycB1 ILE 76 HG12 -0.01 0.08 -0.11 -0.04 1.49 1.41 1nycB1 ILE 76 HG13 -0.01 -0.05 -0.04 -0.04 1.21 1.06 1nycB1 ILE 76 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.69 1nycB1 ILE 76 HD13 0.04 0.02 -0.16 -0.04 0.88 0.75 1nycB1 TYR 77 H -0.09 0.71 0.44 -0.55 8.29 8.80 1nycB1 TYR 77 HA -0.28 0.36 1.10 -0.75 4.56 4.98 1nycB1 TYR 77 HB2 -1.86 -0.03 0.11 -0.04 3.06 1.24 1nycB1 TYR 77 HB3 -0.91 0.01 -0.05 -0.04 2.98 1.99 1nycB1 TYR 77 HD2 -0.14 0.08 -0.08 -0.04 7.15 6.96 1nycB1 TYR 77 HE2 0.10 -0.02 -0.11 -0.04 6.85 6.78 1nycB1 ILE 78 H -0.15 0.62 0.35 -0.55 8.25 8.52 1nycB1 ILE 78 HA -0.11 0.31 1.07 -0.75 4.18 4.69 1nycB1 ILE 78 HB -0.07 -0.05 0.07 -0.04 1.89 1.80 1nycB1 ILE 78 HG12 -0.05 0.01 -0.10 -0.04 1.49 1.31 1nycB1 ILE 78 HG13 -0.10 -0.06 -0.59 -0.04 1.21 0.42 1nycB1 ILE 78 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1nycB1 ILE 78 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.67 1nycB1 LEU 79 H -0.14 0.65 0.37 -0.55 8.37 8.71 1nycB1 LEU 79 HA -0.15 0.39 1.12 -0.75 4.35 4.96 1nycB1 LEU 79 HB2 -0.75 -0.11 0.15 -0.04 1.64 0.89 1nycB1 LEU 79 HB3 -1.18 0.07 -0.03 -0.04 1.64 0.45 1nycB1 LEU 79 HG 0.06 -0.09 -0.18 -0.04 1.64 1.38 1nycB1 LEU 79 HD13 -0.26 -0.01 -0.11 -0.04 0.93 0.51 1nycB1 LEU 79 HD23 -0.16 0.03 -0.05 -0.04 0.89 0.68 1nycB1 ASP 80 H 0.02 0.57 0.38 -0.55 8.40 8.82 1nycB1 ASP 80 HA 0.20 0.33 1.04 -0.75 4.63 5.44 1nycB1 ASP 80 HB2 0.06 -0.09 0.04 -0.04 2.71 2.68 1nycB1 ASP 80 HB3 0.11 0.10 -0.03 -0.04 2.70 2.84 1nycB1 TYR 81 H 0.38 0.45 0.30 -0.55 8.29 8.86 1nycB1 TYR 81 HA 0.09 0.08 0.83 -0.75 4.56 4.80 1nycB1 TYR 81 HB2 -0.06 0.01 0.08 -0.04 3.06 3.05 1nycB1 TYR 81 HB3 0.05 0.03 0.17 -0.04 2.98 3.20 1nycB1 TYR 81 HD2 -0.14 0.04 -0.13 -0.04 7.15 6.89 1nycB1 TYR 81 HE2 -0.01 0.03 -0.18 -0.04 6.85 6.65 1nycB1 ASP 82 H -0.36 0.42 0.38 -0.55 8.40 8.29 1nycB1 ASP 82 HA -0.15 0.16 0.91 -0.75 4.63 4.79 1nycB1 ASP 82 HB2 -0.06 -0.03 -0.13 -0.04 2.71 2.45 1nycB1 ASP 82 HB3 -0.06 0.06 0.05 -0.04 2.70 2.71 1nycB1 ASP 83 H -0.32 0.55 0.41 -0.55 8.40 8.49 1nycB1 ASP 83 HA -0.47 0.17 0.39 -0.75 4.63 3.97 1nycB1 ASP 83 HB2 0.02 -0.11 0.26 -0.04 2.71 2.83 1nycB1 ASP 83 HB3 -0.07 0.22 0.05 -0.04 2.70 2.87 1nycB1 THR 84 H 0.09 0.16 0.18 -0.55 8.28 8.16 1nycB1 THR 84 HA 0.23 0.16 0.42 -0.75 4.39 4.45 1nycB1 THR 84 HB 0.08 -0.05 0.12 -0.04 4.32 4.43 1nycB1 THR 84 HG23 0.06 0.02 0.03 -0.04 1.22 1.28 1nycB1 GLN 85 H 0.11 -0.05 -0.36 -0.55 8.47 7.63 1nycB1 GLN 85 HA 0.03 0.27 0.90 -0.75 4.36 4.81 1nycB1 GLN 85 HB2 -0.06 -0.02 0.03 -0.04 2.15 2.05 1nycB1 GLN 85 HB3 -0.21 -0.01 0.21 -0.04 2.02 1.97 1nycB1 GLN 85 HG2 0.02 -0.09 -0.09 -0.04 2.40 2.20 1nycB1 GLN 85 HG3 -0.01 0.01 -0.00 -0.04 2.39 2.35 1nycB1 GLN 85 HE21 -0.05 0.05 -0.07 -0.04 6.97 6.86 1nycB1 GLN 85 HE22 0.00 -0.08 -0.13 -0.04 7.69 7.44 1nycB1 HIS 86 H 0.18 0.41 -0.08 -0.55 8.41 8.37 1nycB1 HIS 86 HA 0.27 0.39 1.10 -0.75 4.63 5.63 1nycB1 HIS 86 HB2 -0.03 -0.18 0.08 -0.04 3.26 3.10 1nycB1 HIS 86 HB3 0.02 0.07 -0.00 -0.04 3.20 3.24 1nycB1 HIS 86 HD2 0.08 0.02 -0.12 -0.04 6.97 6.91 1nycB1 HIS 86 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 1nycB1 ILE 87 H -0.05 0.56 0.37 -0.55 8.25 8.58 1nycB1 ILE 87 HA -0.04 0.08 0.94 -0.75 4.18 4.41 1nycB1 ILE 87 HB -0.04 0.06 0.09 -0.04 1.89 1.96 1nycB1 ILE 87 HG12 -1.96 -0.01 -0.10 -0.04 1.49 -0.62 1nycB1 ILE 87 HG13 -0.52 -0.09 -0.18 -0.04 1.21 0.38 1nycB1 ILE 87 HG23 -0.29 -0.01 -0.18 -0.04 0.93 0.41 1nycB1 ILE 87 HD13 -1.08 0.01 -0.13 -0.04 0.88 -0.36 1nycB1 LEU 88 H 0.06 0.78 0.40 -0.55 8.37 9.06 1nycB1 LEU 88 HA 0.07 0.30 1.00 -0.75 4.35 4.96 1nycB1 LEU 88 HB2 0.03 -0.10 0.08 -0.04 1.64 1.62 1nycB1 LEU 88 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.49 1nycB1 LEU 88 HG 0.03 0.06 -0.21 -0.04 1.64 1.49 1nycB1 LEU 88 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 1nycB1 LEU 88 HD23 0.02 -0.03 -0.39 -0.04 0.89 0.45 1nycB1 MET 89 H 0.13 0.62 0.33 -0.55 8.47 9.00 1nycB1 MET 89 HA -0.03 0.32 1.10 -0.75 4.52 5.15 1nycB1 MET 89 HB2 -0.09 -0.00 -0.13 -0.04 2.15 1.88 1nycB1 MET 89 HB3 0.08 -0.04 0.02 -0.04 2.03 2.05 1nycB1 MET 89 HG2 0.06 0.04 -0.24 -0.04 2.63 2.45 1nycB1 MET 89 HG3 0.01 0.02 -0.07 -0.04 2.56 2.48 1nycB1 MET 89 HE3 0.06 -0.01 -0.18 -0.04 2.10 1.93 1nycB1 GLN 90 H -0.05 0.72 0.36 -0.55 8.47 8.96 1nycB1 GLN 90 HA -0.04 0.15 0.81 -0.75 4.36 4.54 1nycB1 GLN 90 HB2 -0.03 -0.04 -0.04 -0.04 2.15 2.00 1nycB1 GLN 90 HB3 -0.07 -0.03 0.11 -0.04 2.02 1.99 1nycB1 GLN 90 HG2 -0.08 -0.03 -0.32 -0.04 2.40 1.93 1nycB1 GLN 90 HG3 -0.05 0.18 -0.22 -0.04 2.39 2.26 1nycB1 GLN 90 HE21 -0.04 -0.10 -0.04 -0.04 6.97 6.76 1nycB1 GLN 90 HE22 -0.04 0.50 0.06 -0.04 7.69 8.17 1nycB1 THR 91 H -0.11 0.27 0.11 -0.55 8.28 8.00 1nycB1 THR 91 HA -0.46 0.22 0.86 -0.75 4.39 4.26 1nycB1 THR 91 HB -0.16 -0.01 0.11 -0.04 4.32 4.23 1nycB1 THR 91 HG23 -0.44 -0.01 -0.16 -0.04 1.22 0.57 1nycB1 SER 92 H -0.23 0.66 0.29 -0.55 8.46 8.64 1nycB1 SER 92 HA -0.09 0.11 0.87 -0.75 4.49 4.63 1nycB1 SER 92 HB2 -0.09 -0.00 -0.01 -0.04 3.95 3.81 1nycB1 SER 92 HB3 -0.06 0.07 -0.01 -0.04 3.93 3.89 1nycB1 SER 93 H -0.06 0.16 0.13 -0.55 8.46 8.15 1nycB1 SER 93 HA -0.04 0.24 0.95 -0.75 4.49 4.89 1nycB1 SER 93 HB2 -0.03 0.06 0.04 -0.04 3.95 3.97 1nycB1 SER 93 HB3 -0.03 -0.00 0.11 -0.04 3.93 3.97 1nycB1 LYS 94 H -0.02 0.51 0.25 -0.55 8.42 8.60 1nycB1 LYS 94 HA -0.02 0.08 0.33 -0.75 4.32 3.96 1nycB1 LYS 94 HB2 -0.01 -0.04 0.20 -0.04 1.87 1.98 1nycB1 LYS 94 HB3 -0.01 -0.01 -0.05 -0.04 1.79 1.68 1nycB1 LYS 94 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.45 1nycB1 LYS 94 HG3 -0.00 0.18 0.10 -0.04 1.46 1.69 1nycB1 LYS 94 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1nycB1 LYS 94 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1nycB1 LYS 94 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1nycB1 LYS 94 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 1nycB1 GLN 95 H -0.02 -0.06 -0.39 -0.55 8.47 7.45 1nycB1 GLN 95 HA -0.01 0.21 0.73 -0.75 4.36 4.53 1nycB1 GLN 95 HB2 -0.01 -0.06 -0.04 -0.04 2.15 2.00 1nycB1 GLN 95 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1nycB1 GLN 95 HG2 -0.01 -0.05 -0.16 -0.04 2.40 2.14 1nycB1 GLN 95 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.29 1nycB1 GLN 95 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1nycB1 GLN 95 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1nycB1 GLY 96 H -0.02 0.34 -0.25 -0.55 8.43 7.95 1nycB1 GLY 96 HA2 -0.02 0.07 0.50 -0.51 4.01 4.06 1nycB1 GLY 96 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.76 1nycB1 ILE 97 H -0.02 0.14 0.18 -0.55 8.25 8.01 1nycB1 ILE 97 HA -0.02 0.17 0.82 -0.75 4.18 4.40 1nycB1 ILE 97 HB -0.01 -0.03 0.11 -0.04 1.89 1.91 1nycB1 ILE 97 HG12 -0.01 -0.00 -0.19 -0.04 1.49 1.25 1nycB1 ILE 97 HG13 -0.01 -0.02 0.00 -0.04 1.21 1.14 1nycB1 ILE 97 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1nycB1 ILE 97 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 1nycB1 GLY 98 H -0.02 0.16 0.09 -0.55 8.43 8.12 1nycB1 GLY 98 HA2 -0.02 0.00 0.26 -0.51 4.01 3.74 1nycB1 GLY 98 HA3 -0.02 0.21 0.71 -0.51 4.01 4.40 1nycB1 THR 99 H -0.02 0.19 0.10 -0.55 8.28 8.00 1nycB1 THR 99 HA -0.03 0.19 0.90 -0.75 4.39 4.70 1nycB1 THR 99 HB -0.02 0.02 -0.06 -0.04 4.32 4.22 1nycB1 THR 99 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.13 1nycB1 SER 100 H -0.04 0.17 0.01 -0.55 8.46 8.06 1nycB1 SER 100 HA -0.03 0.07 0.73 -0.75 4.49 4.50 1nycB1 SER 100 HB2 -0.05 -0.05 0.13 -0.04 3.95 3.94 1nycB1 SER 100 HB3 -0.06 -0.03 0.09 -0.04 3.93 3.90 1nycB1 ARG 101 H -0.02 0.10 0.13 -0.55 8.46 8.12 1nycB1 ARG 101 HA -0.02 0.06 0.44 -0.75 4.34 4.07 1nycB1 ARG 101 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.85 1nycB1 ARG 101 HB3 -0.02 0.14 0.00 -0.04 1.80 1.88 1nycB1 ARG 101 HG2 -0.02 0.01 0.03 -0.04 1.67 1.64 1nycB1 ARG 101 HG3 -0.02 -0.00 0.08 -0.04 1.67 1.69 1nycB1 ARG 101 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 1nycB1 ARG 101 HD3 -0.02 0.02 0.02 -0.04 3.22 3.21 1nycB1 PRO 102 HA -0.00 0.14 0.45 -0.51 4.44 4.52 1nycB1 PRO 102 HB2 0.01 -0.01 -0.14 -0.04 2.28 2.10 1nycB1 PRO 102 HB3 0.00 -0.01 -0.17 -0.04 2.02 1.80 1nycB1 PRO 102 HG2 -0.01 0.02 -0.00 -0.04 2.03 2.00 1nycB1 PRO 102 HG3 -0.02 0.04 -0.01 -0.04 2.03 2.01 1nycB1 PRO 102 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 1nycB1 PRO 102 HD3 -0.02 0.23 0.21 -0.04 3.65 4.02 1nycB1 ILE 103 H 0.06 0.59 0.27 -0.55 8.25 8.62 1nycB1 ILE 103 HA -0.03 0.09 0.80 -0.75 4.18 4.28 1nycB1 ILE 103 HB 0.17 0.03 0.16 -0.04 1.89 2.21 1nycB1 ILE 103 HG12 0.02 0.12 0.05 -0.04 1.49 1.63 1nycB1 ILE 103 HG13 0.02 -0.05 0.02 -0.04 1.21 1.15 1nycB1 ILE 103 HG23 -0.30 -0.00 -0.10 -0.04 0.93 0.49 1nycB1 ILE 103 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 1nycB1 VAL 104 H -0.05 0.12 0.15 -0.55 8.24 7.91 1nycB1 VAL 104 HA 0.07 0.24 0.85 -0.75 4.13 4.53 1nycB1 VAL 104 HB -0.00 -0.07 0.16 -0.04 2.12 2.16 1nycB1 VAL 104 HG13 0.11 -0.00 -0.16 -0.04 0.97 0.88 1nycB1 VAL 104 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1nycB1 TYR 105 H 0.20 0.80 0.43 -0.55 8.29 9.18 1nycB1 TYR 105 HA 0.15 0.21 0.87 -0.75 4.56 5.03 1nycB1 TYR 105 HB2 -0.09 0.04 0.01 -0.04 3.06 2.98 1nycB1 TYR 105 HB3 0.25 -0.05 -0.15 -0.04 2.98 2.99 1nycB1 TYR 105 HD2 0.09 0.02 -0.35 -0.04 7.15 6.87 1nycB1 TYR 105 HE2 0.05 0.04 -0.22 -0.04 6.85 6.68 1nycB1 GLU 106 H 0.28 0.65 0.43 -0.55 8.60 9.41 1nycB1 GLU 106 HA 0.08 0.33 1.03 -0.75 4.29 4.98 1nycB1 GLU 106 HB2 0.15 -0.06 0.08 -0.04 2.09 2.21 1nycB1 GLU 106 HB3 0.13 -0.03 0.21 -0.04 1.99 2.25 1nycB1 GLU 106 HG2 -0.05 0.23 -0.05 -0.04 2.34 2.44 1nycB1 GLU 106 HG3 -0.23 -0.01 0.12 -0.04 2.34 2.18 1nycB1 ARG 107 H 0.01 0.56 0.34 -0.55 8.46 8.81 1nycB1 ARG 107 HA -0.53 0.14 0.62 -0.75 4.34 3.82 1nycB1 ARG 107 HB2 -0.48 0.04 0.17 -0.04 1.90 1.58 1nycB1 ARG 107 HB3 -0.25 -0.10 0.12 -0.04 1.80 1.53 1nycB1 ARG 107 HG2 -0.45 0.07 -0.06 -0.04 1.67 1.19 1nycB1 ARG 107 HG3 -1.20 0.01 0.11 -0.04 1.67 0.56 1nycB1 ARG 107 HD2 -0.23 -0.09 -0.02 -0.04 3.22 2.84 1nycB1 ARG 107 HD3 -0.32 -0.03 0.04 -0.04 3.22 2.86 1nycB1 LEU 108 H -0.29 0.70 0.37 -0.55 8.37 8.61 1nycB1 LEU 108 HA -0.07 0.01 0.60 -0.75 4.35 4.14 1nycB1 LEU 108 HB2 -0.13 0.04 0.08 -0.04 1.64 1.59 1nycB1 LEU 108 HB3 -0.08 -0.05 -0.06 -0.04 1.64 1.41 1nycB1 LEU 108 HG 0.01 0.04 -0.18 -0.04 1.64 1.47 1nycB1 LEU 108 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.67 1nycB1 LEU 108 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1nycB1 VAL 109 H -0.07 0.16 0.09 -0.55 8.24 7.88 1nycB1 VAL 109 HA -0.09 0.10 0.07 -0.75 4.13 3.46 1nycB1 VAL 109 HB -0.05 0.01 0.12 -0.04 2.12 2.16 1nycB1 VAL 109 HG13 -0.04 0.00 0.02 -0.04 0.97 0.91 1nycB1 VAL 109 HG23 -0.04 0.01 0.03 -0.04 0.95 0.90