============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 7 0.900 10.465 -5.621 -1.395 -99.200 -91.000 TYR 8 0.840 2.337 -8.896 -3.295 -99.200 -91.000 PHE 9 1.000 3.212 1.711 -1.633 -99.200 -91.000 TYR 10 0.840 2.332 -2.513 4.123 -99.200 -91.000 PHE 19 1.000 -5.906 7.315 3.250 -99.200 -91.000 TYR 20 0.840 3.192 3.748 8.432 -99.200 -91.000 TYR 23 0.840 9.667 -0.241 1.397 -99.200 -91.000 HIS 34 0.900 5.497 -3.649 15.299 -99.200 -91.000 TYR 42 0.840 0.445 6.294 29.311 -99.200 -91.000 HIS 55 0.900 -4.444 2.307 -3.285 -99.200 -91.000 PHE 59 1.000 4.332 -2.324 -8.323 -99.200 -91.000 PHE 72 1.000 1.278 5.980 -1.630 -99.200 -91.000 TYR 83 0.840 -5.627 0.587 -6.103 -99.200 -91.000 PHE 87 1.000 -8.873 -3.882 -5.878 -99.200 -91.000 HIS 88 0.900 -14.407 -1.406 -2.279 -99.200 -91.000 HIS 91 0.900 -12.030 -8.831 -4.954 -99.200 -91.000 HIS 92 0.900 -12.898 -13.318 -9.846 -99.200 -91.000 HIS 93 0.900 -4.836 -9.024 -12.201 -99.200 -91.000 HIS 94 0.900 -8.413 -16.443 -12.727 -99.200 -91.000 HIS 95 0.900 -3.554 -14.557 -15.534 -99.200 -91.000 HIS 96 0.900 0.318 -17.896 -10.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywlA9 MET 1 HA 0.01 -0.00 0.21 -0.75 4.52 3.98 1ywlA9 MET 1 HB2 0.04 -0.03 0.05 -0.04 2.15 2.16 1ywlA9 MET 1 HB3 0.01 0.04 -0.06 -0.04 2.03 1.98 1ywlA9 MET 1 HG2 0.04 0.01 -0.01 -0.04 2.63 2.62 1ywlA9 MET 1 HG3 0.04 0.00 0.03 -0.04 2.56 2.59 1ywlA9 MET 1 HE3 0.11 0.00 -0.01 -0.04 2.10 2.15 1ywlA9 GLU 2 H -0.06 0.16 -0.06 -0.55 8.60 8.10 1ywlA9 GLU 2 HA -0.07 -0.04 0.40 -0.75 4.29 3.83 1ywlA9 GLU 2 HB2 -0.05 -0.05 0.02 -0.04 2.09 1.96 1ywlA9 GLU 2 HB3 -0.04 0.24 0.20 -0.04 1.99 2.35 1ywlA9 GLU 2 HG2 -0.02 -0.10 -0.36 -0.04 2.34 1.82 1ywlA9 GLU 2 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.27 1ywlA9 ASN 3 H -0.12 0.14 0.07 -0.55 8.53 8.07 1ywlA9 ASN 3 HA -0.32 0.25 0.96 -0.75 4.76 4.89 1ywlA9 ASN 3 HB2 -0.23 -0.28 0.34 -0.04 2.88 2.66 1ywlA9 ASN 3 HB3 -0.86 0.15 0.09 -0.04 2.79 2.13 1ywlA9 ASN 3 HD21 -0.18 0.04 -0.09 -0.04 7.03 6.76 1ywlA9 ASN 3 HD22 -2.18 0.05 -0.03 -0.04 7.74 5.54 1ywlA9 LYS 4 H -0.11 0.23 -0.05 -0.55 8.42 7.94 1ywlA9 LYS 4 HA -0.06 0.26 0.82 -0.75 4.32 4.59 1ywlA9 LYS 4 HB2 -0.04 0.04 0.15 -0.04 1.87 1.98 1ywlA9 LYS 4 HB3 -0.05 -0.03 -0.09 -0.04 1.79 1.57 1ywlA9 LYS 4 HG2 -0.05 -0.02 -0.06 -0.04 1.46 1.29 1ywlA9 LYS 4 HG3 -0.04 0.03 -0.03 -0.04 1.46 1.38 1ywlA9 LYS 4 HD2 -0.02 0.01 0.06 -0.04 1.69 1.69 1ywlA9 LYS 4 HD3 -0.03 0.00 0.01 -0.04 1.68 1.63 1ywlA9 LYS 4 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.93 1ywlA9 LYS 4 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1ywlA9 LYS 5 H -0.06 0.24 -0.24 -0.55 8.42 7.81 1ywlA9 LYS 5 HA -0.01 0.06 0.41 -0.75 4.32 4.03 1ywlA9 LYS 5 HB2 0.00 0.16 -0.32 -0.04 1.87 1.66 1ywlA9 LYS 5 HB3 0.05 -0.03 -0.10 -0.04 1.79 1.67 1ywlA9 LYS 5 HG2 0.02 -0.06 0.18 -0.04 1.46 1.56 1ywlA9 LYS 5 HG3 0.02 0.04 0.09 -0.04 1.46 1.56 1ywlA9 LYS 5 HD2 0.08 -0.01 -0.11 -0.04 1.69 1.61 1ywlA9 LYS 5 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 1ywlA9 LYS 5 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1ywlA9 LYS 5 HE3 0.08 -0.01 -0.07 -0.04 2.99 2.95 1ywlA9 SER 6 H 0.02 0.10 0.13 -0.55 8.46 8.16 1ywlA9 SER 6 HA 0.08 0.02 0.37 -0.75 4.49 4.21 1ywlA9 SER 6 HB2 0.16 0.14 0.29 -0.04 3.95 4.50 1ywlA9 SER 6 HB3 0.15 -0.08 -0.18 -0.04 3.93 3.78 1ywlA9 HIS 7 H 0.27 0.64 0.31 -0.55 8.41 9.09 1ywlA9 HIS 7 HA 0.25 0.13 0.77 -0.75 4.63 5.03 1ywlA9 HIS 7 HB2 0.16 -0.03 -0.03 -0.04 3.26 3.32 1ywlA9 HIS 7 HB3 0.22 0.00 -0.20 -0.04 3.20 3.18 1ywlA9 HIS 7 HD2 0.17 0.12 -0.25 -0.04 6.97 6.97 1ywlA9 HIS 7 HE1 0.10 -0.02 -0.08 -0.04 7.75 7.70 1ywlA9 TYR 8 H 0.43 0.29 -0.04 -0.55 8.29 8.42 1ywlA9 TYR 8 HA 0.24 0.12 1.10 -0.75 4.56 5.27 1ywlA9 TYR 8 HB2 0.15 0.12 0.26 -0.04 3.06 3.55 1ywlA9 TYR 8 HB3 0.18 0.02 0.06 -0.04 2.98 3.19 1ywlA9 TYR 8 HD2 0.10 -0.04 -0.29 -0.04 7.15 6.88 1ywlA9 TYR 8 HE2 0.05 0.03 -0.08 -0.04 6.85 6.82 1ywlA9 PHE 9 H 0.33 0.17 0.05 -0.55 8.34 8.34 1ywlA9 PHE 9 HA -0.15 0.31 0.95 -0.75 4.62 4.98 1ywlA9 PHE 9 HB2 0.04 -0.08 0.01 -0.04 3.15 3.09 1ywlA9 PHE 9 HB3 -0.01 -0.05 0.06 -0.04 3.06 3.02 1ywlA9 PHE 9 HD2 -0.24 -0.07 -0.20 -0.04 7.28 6.73 1ywlA9 PHE 9 HE2 -1.18 -0.03 -0.18 -0.04 7.38 5.95 1ywlA9 PHE 9 HZ -1.25 0.03 -0.14 -0.04 7.32 5.91 1ywlA9 TYR 10 H -0.94 0.43 0.36 -0.55 8.29 7.59 1ywlA9 TYR 10 HA 0.06 0.50 1.09 -0.75 4.56 5.45 1ywlA9 TYR 10 HB2 0.03 -0.05 -0.04 -0.04 3.06 2.96 1ywlA9 TYR 10 HB3 0.06 0.03 -0.10 -0.04 2.98 2.93 1ywlA9 TYR 10 HD2 0.01 0.07 -0.20 -0.04 7.15 6.99 1ywlA9 TYR 10 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.69 1ywlA9 VAL 11 H 0.22 0.10 0.17 -0.55 8.24 8.17 1ywlA9 VAL 11 HA 0.13 0.38 0.93 -0.75 4.13 4.82 1ywlA9 VAL 11 HB 0.22 -0.25 0.23 -0.04 2.12 2.28 1ywlA9 VAL 11 HG13 0.27 -0.00 -0.14 -0.04 0.97 1.06 1ywlA9 VAL 11 HG23 0.11 0.03 -0.18 -0.04 0.95 0.86 1ywlA9 LEU 12 H 0.34 0.54 0.14 -0.55 8.37 8.84 1ywlA9 LEU 12 HA 0.13 0.23 0.49 -0.75 4.35 4.45 1ywlA9 LEU 12 HB2 0.29 0.02 0.13 -0.04 1.64 2.04 1ywlA9 LEU 12 HB3 0.06 0.03 -0.06 -0.04 1.64 1.63 1ywlA9 LEU 12 HG 0.01 -0.05 -0.15 -0.04 1.64 1.40 1ywlA9 LEU 12 HD13 -0.16 -0.00 -0.08 -0.04 0.93 0.65 1ywlA9 LEU 12 HD23 -0.06 -0.03 -0.32 -0.04 0.89 0.44 1ywlA9 LEU 13 H 0.10 0.58 0.42 -0.55 8.37 8.93 1ywlA9 LEU 13 HA 0.07 0.40 1.08 -0.75 4.35 5.15 1ywlA9 LEU 13 HB2 0.18 -0.02 -0.06 -0.04 1.64 1.71 1ywlA9 LEU 13 HB3 0.12 0.01 0.12 -0.04 1.64 1.85 1ywlA9 LEU 13 HG -0.07 -0.01 -0.01 -0.04 1.64 1.51 1ywlA9 LEU 13 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1ywlA9 LEU 13 HD23 0.01 -0.03 -0.36 -0.04 0.89 0.47 1ywlA9 CYS 14 H -0.03 0.13 0.23 -0.55 8.50 8.28 1ywlA9 CYS 14 HA -0.02 0.50 0.94 -0.75 4.58 5.24 1ywlA9 CYS 14 HB2 -0.04 -0.15 0.21 -0.04 2.97 2.94 1ywlA9 CYS 14 HB3 -0.06 0.20 -0.00 -0.04 2.97 3.06 1ywlA9 GLN 15 H -0.03 0.19 0.21 -0.55 8.47 8.30 1ywlA9 GLN 15 HA -0.02 0.15 0.43 -0.75 4.36 4.16 1ywlA9 GLN 15 HB2 -0.03 -0.04 0.15 -0.04 2.15 2.19 1ywlA9 GLN 15 HB3 -0.02 0.05 0.03 -0.04 2.02 2.05 1ywlA9 GLN 15 HG2 -0.01 0.00 0.07 -0.04 2.40 2.42 1ywlA9 GLN 15 HG3 -0.02 0.01 0.07 -0.04 2.39 2.42 1ywlA9 GLN 15 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1ywlA9 GLN 15 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1ywlA9 ASP 16 H -0.04 0.03 -0.18 -0.55 8.40 7.65 1ywlA9 ASP 16 HA -0.04 0.11 0.33 -0.75 4.63 4.27 1ywlA9 ASP 16 HB2 -0.04 -0.03 0.08 -0.04 2.71 2.68 1ywlA9 ASP 16 HB3 -0.05 -0.07 -0.08 -0.04 2.70 2.46 1ywlA9 GLY 17 H -0.07 0.30 -0.76 -0.55 8.43 7.36 1ywlA9 GLY 17 HA2 -0.15 0.09 0.23 -0.51 4.01 3.67 1ywlA9 GLY 17 HA3 -0.13 0.09 0.44 -0.51 4.01 3.91 1ywlA9 SER 18 H -0.11 -0.09 -0.10 -0.55 8.46 7.61 1ywlA9 SER 18 HA -0.22 0.23 0.80 -0.75 4.49 4.55 1ywlA9 SER 18 HB2 -0.02 -0.11 -0.02 -0.04 3.95 3.76 1ywlA9 SER 18 HB3 0.05 0.06 -0.13 -0.04 3.93 3.87 1ywlA9 PHE 19 H 0.04 0.17 0.09 -0.55 8.34 8.10 1ywlA9 PHE 19 HA 0.12 0.20 0.71 -0.75 4.62 4.90 1ywlA9 PHE 19 HB2 0.07 -0.01 0.16 -0.04 3.15 3.33 1ywlA9 PHE 19 HB3 0.13 0.01 -0.08 -0.04 3.06 3.08 1ywlA9 PHE 19 HD2 0.06 0.01 -0.09 -0.04 7.28 7.23 1ywlA9 PHE 19 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.31 1ywlA9 PHE 19 HZ 0.04 0.01 -0.05 -0.04 7.32 7.28 1ywlA9 TYR 20 H 0.34 0.73 0.13 -0.55 8.29 8.94 1ywlA9 TYR 20 HA 0.11 0.10 0.75 -0.75 4.56 4.77 1ywlA9 TYR 20 HB2 0.08 0.09 0.08 -0.04 3.06 3.27 1ywlA9 TYR 20 HB3 0.11 -0.14 0.25 -0.04 2.98 3.16 1ywlA9 TYR 20 HD2 0.09 -0.04 -0.11 -0.04 7.15 7.05 1ywlA9 TYR 20 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1ywlA9 GLY 21 H -0.06 0.23 0.12 -0.55 8.43 8.18 1ywlA9 GLY 21 HA2 -0.47 0.18 0.67 -0.51 4.01 3.87 1ywlA9 GLY 21 HA3 -0.37 0.02 0.30 -0.51 4.01 3.45 1ywlA9 GLY 22 H -0.99 0.65 0.43 -0.55 8.43 7.97 1ywlA9 GLY 22 HA2 -0.44 0.17 0.88 -0.51 4.01 4.11 1ywlA9 GLY 22 HA3 -0.81 0.00 0.27 -0.51 4.01 2.96 1ywlA9 TYR 23 H -0.50 0.20 0.05 -0.55 8.29 7.49 1ywlA9 TYR 23 HA -0.22 0.26 0.81 -0.75 4.56 4.65 1ywlA9 TYR 23 HB2 0.02 -0.03 -0.09 -0.04 3.06 2.92 1ywlA9 TYR 23 HB3 0.01 0.05 -0.22 -0.04 2.98 2.78 1ywlA9 TYR 23 HD2 -0.22 -0.01 -0.02 -0.04 7.15 6.85 1ywlA9 TYR 23 HE2 -0.10 0.01 0.01 -0.04 6.85 6.73 1ywlA9 THR 24 H 0.15 0.80 0.28 -0.55 8.28 8.95 1ywlA9 THR 24 HA 0.23 0.10 0.49 -0.75 4.39 4.45 1ywlA9 THR 24 HB 0.03 -0.05 -0.48 -0.04 4.32 3.77 1ywlA9 THR 24 HG23 0.15 -0.00 -0.30 -0.04 1.22 1.03 1ywlA9 THR 25 H 0.03 0.28 0.14 -0.55 8.28 8.18 1ywlA9 THR 25 HA 0.02 0.06 0.92 -0.75 4.39 4.63 1ywlA9 THR 25 HB -0.13 -0.19 -0.24 -0.04 4.32 3.73 1ywlA9 THR 25 HG23 0.13 0.08 -0.46 -0.04 1.22 0.92 1ywlA9 GLU 26 H -0.06 0.03 0.21 -0.55 8.60 8.23 1ywlA9 GLU 26 HA -0.06 -0.08 0.44 -0.75 4.29 3.84 1ywlA9 GLU 26 HB2 -0.05 0.32 -0.26 -0.04 2.09 2.06 1ywlA9 GLU 26 HB3 -0.03 -0.05 0.43 -0.04 1.99 2.29 1ywlA9 GLU 26 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.29 1ywlA9 GLU 26 HG3 -0.04 -0.13 0.05 -0.04 2.34 2.18 1ywlA9 PRO 27 HA -0.06 0.14 0.45 -0.51 4.44 4.45 1ywlA9 PRO 27 HB2 -0.18 0.08 -0.05 -0.04 2.28 2.09 1ywlA9 PRO 27 HB3 -0.31 0.07 -0.02 -0.04 2.02 1.72 1ywlA9 PRO 27 HG2 -0.13 0.12 0.00 -0.04 2.03 1.98 1ywlA9 PRO 27 HG3 -0.24 0.10 -0.01 -0.04 2.03 1.84 1ywlA9 PRO 27 HD2 -0.07 0.11 0.19 -0.04 3.68 3.87 1ywlA9 PRO 27 HD3 -0.06 -0.01 0.18 -0.04 3.65 3.72 1ywlA9 GLU 28 H -0.06 0.13 -0.19 -0.55 8.60 7.93 1ywlA9 GLU 28 HA -0.05 0.13 0.36 -0.75 4.29 3.98 1ywlA9 GLU 28 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 1ywlA9 GLU 28 HB3 -0.03 0.07 -0.05 -0.04 1.99 1.93 1ywlA9 GLU 28 HG2 -0.04 0.03 0.04 -0.04 2.34 2.34 1ywlA9 GLU 28 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 1ywlA9 ARG 29 H -0.03 0.16 -0.18 -0.55 8.46 7.85 1ywlA9 ARG 29 HA -0.03 0.11 0.47 -0.75 4.34 4.14 1ywlA9 ARG 29 HB2 -0.02 0.03 0.04 -0.04 1.90 1.92 1ywlA9 ARG 29 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.78 1ywlA9 ARG 29 HG2 -0.03 -0.03 0.08 -0.04 1.67 1.66 1ywlA9 ARG 29 HG3 -0.01 0.10 -0.15 -0.04 1.67 1.56 1ywlA9 ARG 29 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.11 1ywlA9 ARG 29 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 1ywlA9 ARG 30 H -0.02 0.09 -0.46 -0.55 8.46 7.52 1ywlA9 ARG 30 HA 0.02 0.08 0.43 -0.75 4.34 4.11 1ywlA9 ARG 30 HB2 -0.01 0.19 0.11 -0.04 1.90 2.15 1ywlA9 ARG 30 HB3 -0.01 0.01 0.06 -0.04 1.80 1.83 1ywlA9 ARG 30 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.58 1ywlA9 ARG 30 HG3 0.03 -0.01 0.08 -0.04 1.67 1.73 1ywlA9 ARG 30 HD2 0.01 0.02 -0.10 -0.04 3.22 3.12 1ywlA9 ARG 30 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1ywlA9 LEU 31 H -0.02 0.87 -0.08 -0.55 8.37 8.59 1ywlA9 LEU 31 HA 0.14 0.04 0.47 -0.75 4.35 4.25 1ywlA9 LEU 31 HB2 -0.04 0.24 0.17 -0.04 1.64 1.97 1ywlA9 LEU 31 HB3 -0.07 0.00 0.06 -0.04 1.64 1.59 1ywlA9 LEU 31 HG 0.10 -0.02 0.01 -0.04 1.64 1.69 1ywlA9 LEU 31 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1ywlA9 LEU 31 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1ywlA9 THR 32 H -0.07 0.47 0.01 -0.55 8.28 8.15 1ywlA9 THR 32 HA -0.14 -0.01 0.31 -0.75 4.39 3.79 1ywlA9 THR 32 HB -0.06 0.02 0.11 -0.04 4.32 4.36 1ywlA9 THR 32 HG23 -0.04 -0.02 0.04 -0.04 1.22 1.16 1ywlA9 GLU 33 H -0.03 0.25 -0.84 -0.55 8.60 7.43 1ywlA9 GLU 33 HA -0.01 -0.03 0.30 -0.75 4.29 3.79 1ywlA9 GLU 33 HB2 0.02 0.21 0.21 -0.04 2.09 2.49 1ywlA9 GLU 33 HB3 0.07 0.10 0.16 -0.04 1.99 2.29 1ywlA9 GLU 33 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 1ywlA9 GLU 33 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1ywlA9 HIS 34 H 0.09 0.34 -0.03 -0.55 8.41 8.28 1ywlA9 HIS 34 HA -0.01 -0.02 0.60 -0.75 4.63 4.45 1ywlA9 HIS 34 HB2 -0.01 0.04 0.11 -0.04 3.26 3.37 1ywlA9 HIS 34 HB3 -0.01 -0.06 0.13 -0.04 3.20 3.23 1ywlA9 HIS 34 HD2 -0.01 0.23 -0.07 -0.04 6.97 7.07 1ywlA9 HIS 34 HE1 -0.04 -0.09 0.04 -0.04 7.75 7.61 1ywlA9 ASN 35 H -1.03 0.57 -0.01 -0.55 8.53 7.52 1ywlA9 ASN 35 HA -0.29 -0.02 0.12 -0.75 4.76 3.81 1ywlA9 ASN 35 HB2 -0.36 0.05 -0.20 -0.04 2.88 2.33 1ywlA9 ASN 35 HB3 -0.18 0.01 -0.15 -0.04 2.79 2.43 1ywlA9 ASN 35 HD21 -0.27 -0.10 -0.26 -0.04 7.03 6.36 1ywlA9 ASN 35 HD22 -0.11 0.01 -0.07 -0.04 7.74 7.53 1ywlA9 SER 36 H -0.13 0.72 -0.14 -0.55 8.46 8.36 1ywlA9 SER 36 HA -0.05 -0.07 0.29 -0.75 4.49 3.90 1ywlA9 SER 36 HB2 -0.05 -0.10 0.09 -0.04 3.95 3.84 1ywlA9 SER 36 HB3 -0.04 0.10 0.05 -0.04 3.93 4.00 1ywlA9 GLY 37 H -0.03 0.28 -0.37 -0.55 8.43 7.75 1ywlA9 GLY 37 HA2 -0.00 -0.05 0.48 -0.51 4.01 3.93 1ywlA9 GLY 37 HA3 0.01 -0.09 0.40 -0.51 4.01 3.82 1ywlA9 THR 38 H 0.04 0.11 0.18 -0.55 8.28 8.07 1ywlA9 THR 38 HA 0.02 0.06 0.92 -0.75 4.39 4.64 1ywlA9 THR 38 HB 0.03 -0.06 0.01 -0.04 4.32 4.26 1ywlA9 THR 38 HG23 0.07 -0.01 0.12 -0.04 1.22 1.36 1ywlA9 GLY 39 H 0.02 0.08 -0.02 -0.55 8.43 7.95 1ywlA9 GLY 39 HA2 0.05 0.13 0.56 -0.51 4.01 4.24 1ywlA9 GLY 39 HA3 0.01 0.03 0.35 -0.51 4.01 3.88 1ywlA9 ALA 40 H 0.02 0.21 0.11 -0.55 8.40 8.19 1ywlA9 ALA 40 HA 0.04 0.13 0.88 -0.75 4.34 4.63 1ywlA9 ALA 40 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1ywlA9 LYS 41 H 0.05 0.18 0.04 -0.55 8.42 8.13 1ywlA9 LYS 41 HA 0.05 0.05 0.20 -0.75 4.32 3.87 1ywlA9 LYS 41 HB2 0.05 0.07 0.09 -0.04 1.87 2.04 1ywlA9 LYS 41 HB3 0.09 0.01 -0.00 -0.04 1.79 1.85 1ywlA9 LYS 41 HG2 0.09 -0.04 0.07 -0.04 1.46 1.54 1ywlA9 LYS 41 HG3 0.04 0.01 0.09 -0.04 1.46 1.55 1ywlA9 LYS 41 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 1ywlA9 LYS 41 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 1ywlA9 LYS 41 HE2 0.07 -0.03 0.01 -0.04 2.99 3.01 1ywlA9 LYS 41 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1ywlA9 TYR 42 H 0.06 0.13 0.08 -0.55 8.29 8.01 1ywlA9 TYR 42 HA -0.00 0.01 0.42 -0.75 4.56 4.24 1ywlA9 TYR 42 HB2 -0.00 -0.05 -0.67 -0.04 3.06 2.30 1ywlA9 TYR 42 HB3 -0.00 0.08 0.22 -0.04 2.98 3.24 1ywlA9 TYR 42 HD2 -0.00 -0.01 -0.07 -0.04 7.15 7.03 1ywlA9 TYR 42 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.80 1ywlA9 THR 43 H 0.15 1.00 -0.03 -0.55 8.28 8.85 1ywlA9 THR 43 HA 0.05 0.03 0.84 -0.75 4.39 4.56 1ywlA9 THR 43 HB 0.05 -0.12 0.11 -0.04 4.32 4.32 1ywlA9 THR 43 HG23 0.17 0.04 -0.14 -0.04 1.22 1.24 1ywlA9 ARG 44 H 0.02 0.09 0.02 -0.55 8.46 8.05 1ywlA9 ARG 44 HA 0.02 0.17 0.94 -0.75 4.34 4.71 1ywlA9 ARG 44 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 1ywlA9 ARG 44 HB3 0.02 0.03 -0.16 -0.04 1.80 1.64 1ywlA9 ARG 44 HG2 0.00 -0.11 -0.08 -0.04 1.67 1.44 1ywlA9 ARG 44 HG3 -0.01 0.09 -0.22 -0.04 1.67 1.49 1ywlA9 ARG 44 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 1ywlA9 ARG 44 HD3 0.00 0.04 -0.07 -0.04 3.22 3.16 1ywlA9 LEU 45 H 0.01 -0.05 0.03 -0.55 8.37 7.81 1ywlA9 LEU 45 HA -0.01 0.28 0.77 -0.75 4.35 4.64 1ywlA9 LEU 45 HB2 -0.01 0.05 0.10 -0.04 1.64 1.74 1ywlA9 LEU 45 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 1ywlA9 LEU 45 HG -0.00 0.01 -0.02 -0.04 1.64 1.59 1ywlA9 LEU 45 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 1ywlA9 LEU 45 HD23 -0.00 -0.00 -0.22 -0.04 0.89 0.63 1ywlA9 ALA 46 H 0.01 -0.07 -0.39 -0.55 8.40 7.40 1ywlA9 ALA 46 HA 0.01 0.10 0.43 -0.75 4.34 4.12 1ywlA9 ALA 46 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1ywlA9 LYS 47 H 0.00 0.06 0.11 -0.55 8.42 8.04 1ywlA9 LYS 47 HA -0.01 0.08 0.33 -0.75 4.32 3.97 1ywlA9 LYS 47 HB2 -0.00 -0.11 0.12 -0.04 1.87 1.83 1ywlA9 LYS 47 HB3 -0.01 0.11 -0.04 -0.04 1.79 1.81 1ywlA9 LYS 47 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 1ywlA9 LYS 47 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 1ywlA9 LYS 47 HD2 -0.00 -0.05 0.06 -0.04 1.69 1.66 1ywlA9 LYS 47 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1ywlA9 LYS 47 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 1ywlA9 LYS 47 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.98 1ywlA9 ARG 48 H -0.00 -0.13 -0.36 -0.55 8.46 7.42 1ywlA9 ARG 48 HA -0.01 -0.09 0.28 -0.75 4.34 3.77 1ywlA9 ARG 48 HB2 -0.01 0.16 -0.38 -0.04 1.90 1.64 1ywlA9 ARG 48 HB3 -0.01 0.20 0.14 -0.04 1.80 2.08 1ywlA9 ARG 48 HG2 -0.01 -0.23 0.12 -0.04 1.67 1.51 1ywlA9 ARG 48 HG3 0.00 0.00 0.05 -0.04 1.67 1.69 1ywlA9 ARG 48 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.11 1ywlA9 ARG 48 HD3 -0.01 0.07 -0.04 -0.04 3.22 3.20 1ywlA9 ARG 49 H -0.02 0.04 0.11 -0.55 8.46 8.04 1ywlA9 ARG 49 HA -0.02 -0.01 0.38 -0.75 4.34 3.93 1ywlA9 ARG 49 HB2 -0.03 0.01 0.16 -0.04 1.90 2.00 1ywlA9 ARG 49 HB3 -0.04 0.11 0.06 -0.04 1.80 1.89 1ywlA9 ARG 49 HG2 -0.03 -0.29 0.17 -0.04 1.67 1.47 1ywlA9 ARG 49 HG3 -0.03 0.03 0.12 -0.04 1.67 1.75 1ywlA9 ARG 49 HD2 -0.04 0.06 0.07 -0.04 3.22 3.28 1ywlA9 ARG 49 HD3 -0.04 -0.03 0.05 -0.04 3.22 3.16 1ywlA9 PRO 50 HA -0.01 0.20 0.53 -0.51 4.44 4.64 1ywlA9 PRO 50 HB2 -0.00 0.00 0.02 -0.04 2.28 2.26 1ywlA9 PRO 50 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1ywlA9 PRO 50 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 1ywlA9 PRO 50 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1ywlA9 PRO 50 HD2 -0.02 -0.28 0.30 -0.04 3.68 3.64 1ywlA9 PRO 50 HD3 -0.01 0.15 0.21 -0.04 3.65 3.96 1ywlA9 VAL 51 H -0.01 0.15 0.04 -0.55 8.24 7.86 1ywlA9 VAL 51 HA -0.01 0.27 0.78 -0.75 4.13 4.42 1ywlA9 VAL 51 HB -0.04 -0.06 0.03 -0.04 2.12 2.01 1ywlA9 VAL 51 HG13 -0.05 0.03 -0.29 -0.04 0.97 0.62 1ywlA9 VAL 51 HG23 -0.03 -0.01 0.06 -0.04 0.95 0.92 1ywlA9 ILE 52 H 0.03 0.46 0.19 -0.55 8.25 8.38 1ywlA9 ILE 52 HA 0.03 0.19 0.94 -0.75 4.18 4.58 1ywlA9 ILE 52 HB 0.05 0.04 0.07 -0.04 1.89 2.01 1ywlA9 ILE 52 HG12 0.07 -0.02 0.02 -0.04 1.49 1.52 1ywlA9 ILE 52 HG13 0.09 0.01 -0.44 -0.04 1.21 0.84 1ywlA9 ILE 52 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1ywlA9 ILE 52 HD13 0.06 0.01 -0.08 -0.04 0.88 0.83 1ywlA9 MET 53 H 0.06 0.23 0.17 -0.55 8.47 8.38 1ywlA9 MET 53 HA 0.14 0.53 1.06 -0.75 4.52 5.50 1ywlA9 MET 53 HB2 0.14 -0.07 -0.08 -0.04 2.15 2.10 1ywlA9 MET 53 HB3 0.08 0.01 -0.20 -0.04 2.03 1.88 1ywlA9 MET 53 HG2 0.07 0.01 0.18 -0.04 2.63 2.85 1ywlA9 MET 53 HG3 0.08 0.03 -0.06 -0.04 2.56 2.57 1ywlA9 MET 53 HE3 -0.07 -0.01 -0.09 -0.04 2.10 1.89 1ywlA9 ILE 54 H 0.16 0.18 0.23 -0.55 8.25 8.27 1ywlA9 ILE 54 HA 0.10 0.25 0.91 -0.75 4.18 4.69 1ywlA9 ILE 54 HB 0.11 0.03 0.11 -0.04 1.89 2.10 1ywlA9 ILE 54 HG12 0.16 0.01 -0.21 -0.04 1.49 1.41 1ywlA9 ILE 54 HG13 0.14 0.00 -0.07 -0.04 1.21 1.25 1ywlA9 ILE 54 HG23 0.13 -0.01 -0.23 -0.04 0.93 0.78 1ywlA9 ILE 54 HD13 0.25 -0.01 -0.03 -0.04 0.88 1.04 1ywlA9 HIS 55 H 0.18 -0.06 0.10 -0.55 8.41 8.09 1ywlA9 HIS 55 HA 0.03 0.26 0.96 -0.75 4.63 5.13 1ywlA9 HIS 55 HB2 -0.00 -0.07 0.03 -0.04 3.26 3.18 1ywlA9 HIS 55 HB3 0.00 0.01 0.04 -0.04 3.20 3.21 1ywlA9 HIS 55 HD2 -0.83 0.04 -0.18 -0.04 6.97 5.95 1ywlA9 HIS 55 HE1 -0.14 0.10 0.08 -0.04 7.75 7.75 1ywlA9 THR 56 H -0.02 0.26 0.01 -0.55 8.28 7.98 1ywlA9 THR 56 HA 0.19 0.19 0.91 -0.75 4.39 4.93 1ywlA9 THR 56 HB 0.17 0.00 -0.05 -0.04 4.32 4.41 1ywlA9 THR 56 HG23 0.12 0.00 -0.19 -0.04 1.22 1.11 1ywlA9 GLU 57 H 0.22 0.45 0.28 -0.55 8.60 9.01 1ywlA9 GLU 57 HA 0.03 0.16 0.88 -0.75 4.29 4.61 1ywlA9 GLU 57 HB2 0.24 0.13 -0.06 -0.04 2.09 2.36 1ywlA9 GLU 57 HB3 0.25 -0.08 -0.02 -0.04 1.99 2.10 1ywlA9 GLU 57 HG2 0.20 0.16 -0.01 -0.04 2.34 2.64 1ywlA9 GLU 57 HG3 0.16 -0.03 -0.06 -0.04 2.34 2.36 1ywlA9 LYS 58 H -0.43 0.24 0.24 -0.55 8.42 7.92 1ywlA9 LYS 58 HA -0.96 0.22 1.06 -0.75 4.32 3.89 1ywlA9 LYS 58 HB2 -1.17 0.01 0.06 -0.04 1.87 0.72 1ywlA9 LYS 58 HB3 -0.95 0.03 -0.12 -0.04 1.79 0.70 1ywlA9 LYS 58 HG2 -0.48 -0.04 -0.07 -0.04 1.46 0.83 1ywlA9 LYS 58 HG3 -0.26 0.05 -0.06 -0.04 1.46 1.15 1ywlA9 LYS 58 HD2 -0.13 0.05 -0.04 -0.04 1.69 1.53 1ywlA9 LYS 58 HD3 -0.21 -0.08 -0.03 -0.04 1.68 1.32 1ywlA9 LYS 58 HE2 -0.28 0.03 0.01 -0.04 2.99 2.71 1ywlA9 LYS 58 HE3 -0.28 0.04 0.02 -0.04 2.99 2.73 1ywlA9 PHE 59 H -0.22 0.39 0.24 -0.55 8.34 8.20 1ywlA9 PHE 59 HA -0.07 0.01 0.61 -0.75 4.62 4.42 1ywlA9 PHE 59 HB2 -0.01 0.16 -0.03 -0.04 3.15 3.23 1ywlA9 PHE 59 HB3 -0.01 -0.06 0.02 -0.04 3.06 2.96 1ywlA9 PHE 59 HD2 -0.05 -0.13 -0.16 -0.04 7.28 6.89 1ywlA9 PHE 59 HE2 -0.09 -0.03 -0.04 -0.04 7.38 7.18 1ywlA9 PHE 59 HZ -0.07 -0.01 0.00 -0.04 7.32 7.20 1ywlA9 GLU 60 H 0.12 0.09 0.22 -0.55 8.60 8.49 1ywlA9 GLU 60 HA 0.13 0.18 1.01 -0.75 4.29 4.86 1ywlA9 GLU 60 HB2 0.08 0.03 0.12 -0.04 2.09 2.28 1ywlA9 GLU 60 HB3 0.07 0.05 0.02 -0.04 1.99 2.09 1ywlA9 GLU 60 HG2 0.07 -0.11 0.09 -0.04 2.34 2.34 1ywlA9 GLU 60 HG3 0.06 -0.01 -0.21 -0.04 2.34 2.15 1ywlA9 THR 61 H 0.15 0.00 0.17 -0.55 8.28 8.05 1ywlA9 THR 61 HA 0.06 0.28 0.97 -0.75 4.39 4.94 1ywlA9 THR 61 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 1ywlA9 THR 61 HG23 0.05 0.04 -0.04 -0.04 1.22 1.23 1ywlA9 ARG 62 H 0.01 0.25 0.18 -0.55 8.46 8.35 1ywlA9 ARG 62 HA -0.07 0.16 0.46 -0.75 4.34 4.14 1ywlA9 ARG 62 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 1ywlA9 ARG 62 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 1ywlA9 ARG 62 HG2 -0.12 -0.04 0.04 -0.04 1.67 1.50 1ywlA9 ARG 62 HG3 -0.07 0.08 -0.01 -0.04 1.67 1.63 1ywlA9 ARG 62 HD2 -0.07 -0.03 -0.20 -0.04 3.22 2.87 1ywlA9 ARG 62 HD3 -0.11 0.02 -0.09 -0.04 3.22 3.00 1ywlA9 SER 63 H -0.03 0.12 0.02 -0.55 8.46 8.03 1ywlA9 SER 63 HA -0.07 0.13 0.33 -0.75 4.49 4.13 1ywlA9 SER 63 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 1ywlA9 SER 63 HB3 -0.03 0.08 -0.04 -0.04 3.93 3.90 1ywlA9 GLU 64 H -0.04 -0.00 -0.57 -0.55 8.60 7.45 1ywlA9 GLU 64 HA -0.09 0.16 0.62 -0.75 4.29 4.23 1ywlA9 GLU 64 HB2 0.18 -0.04 0.12 -0.04 2.09 2.31 1ywlA9 GLU 64 HB3 0.35 0.09 0.03 -0.04 1.99 2.41 1ywlA9 GLU 64 HG2 0.08 0.08 -0.00 -0.04 2.34 2.46 1ywlA9 GLU 64 HG3 0.05 -0.09 -0.05 -0.04 2.34 2.20 1ywlA9 ALA 65 H -0.21 0.50 0.03 -0.55 8.40 8.16 1ywlA9 ALA 65 HA -1.21 0.05 0.33 -0.75 4.34 2.75 1ywlA9 ALA 65 HB3 -0.17 -0.00 0.04 -0.04 1.41 1.24 1ywlA9 THR 66 H -0.25 0.91 -0.16 -0.55 8.28 8.23 1ywlA9 THR 66 HA -0.28 0.07 0.46 -0.75 4.39 3.89 1ywlA9 THR 66 HB -0.18 -0.02 0.03 -0.04 4.32 4.11 1ywlA9 THR 66 HG23 -0.13 -0.00 -0.04 -0.04 1.22 1.01 1ywlA9 LYS 67 H -0.22 0.30 -0.31 -0.55 8.42 7.64 1ywlA9 LYS 67 HA -0.13 0.01 0.43 -0.75 4.32 3.87 1ywlA9 LYS 67 HB2 -0.10 0.10 0.22 -0.04 1.87 2.05 1ywlA9 LYS 67 HB3 -0.14 -0.02 0.33 -0.04 1.79 1.92 1ywlA9 LYS 67 HG2 -0.08 -0.05 -0.19 -0.04 1.46 1.10 1ywlA9 LYS 67 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.38 1ywlA9 LYS 67 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1ywlA9 LYS 67 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.61 1ywlA9 LYS 67 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 1ywlA9 LYS 67 HE3 -0.04 0.03 -0.20 -0.04 2.99 2.74 1ywlA9 ALA 68 H -0.42 0.94 0.01 -0.55 8.40 8.38 1ywlA9 ALA 68 HA -0.15 -0.03 0.34 -0.75 4.34 3.75 1ywlA9 ALA 68 HB3 -0.54 0.03 0.04 -0.04 1.41 0.90 1ywlA9 GLU 69 H -0.44 0.34 -0.56 -0.55 8.60 7.40 1ywlA9 GLU 69 HA -0.59 0.00 0.32 -0.75 4.29 3.26 1ywlA9 GLU 69 HB2 -0.40 0.15 0.13 -0.04 2.09 1.92 1ywlA9 GLU 69 HB3 -0.25 0.10 0.13 -0.04 1.99 1.93 1ywlA9 GLU 69 HG2 -0.26 -0.03 -0.04 -0.04 2.34 1.97 1ywlA9 GLU 69 HG3 -0.18 -0.02 -0.06 -0.04 2.34 2.03 1ywlA9 ALA 70 H -0.17 0.63 0.02 -0.55 8.40 8.33 1ywlA9 ALA 70 HA -0.06 0.01 0.35 -0.75 4.34 3.88 1ywlA9 ALA 70 HB3 -0.08 0.01 0.13 -0.04 1.41 1.42 1ywlA9 ALA 71 H -0.09 0.61 -0.17 -0.55 8.40 8.21 1ywlA9 ALA 71 HA -0.04 -0.00 0.42 -0.75 4.34 3.96 1ywlA9 ALA 71 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1ywlA9 PHE 72 H -0.01 0.76 -0.01 -0.55 8.34 8.52 1ywlA9 PHE 72 HA -0.15 -0.11 0.36 -0.75 4.62 3.97 1ywlA9 PHE 72 HB2 -0.35 -0.08 0.07 -0.04 3.15 2.75 1ywlA9 PHE 72 HB3 -0.36 0.17 0.18 -0.04 3.06 3.01 1ywlA9 PHE 72 HD2 -0.17 0.06 -0.28 -0.04 7.28 6.86 1ywlA9 PHE 72 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.20 1ywlA9 PHE 72 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.20 1ywlA9 LYS 73 H 0.03 0.35 -0.82 -0.55 8.42 7.43 1ywlA9 LYS 73 HA -0.01 0.05 0.63 -0.75 4.32 4.23 1ywlA9 LYS 73 HB2 0.06 0.04 0.02 -0.04 1.87 1.95 1ywlA9 LYS 73 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 1ywlA9 LYS 73 HG2 0.00 -0.01 0.12 -0.04 1.46 1.53 1ywlA9 LYS 73 HG3 0.07 -0.03 0.04 -0.04 1.46 1.50 1ywlA9 LYS 73 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1ywlA9 LYS 73 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1ywlA9 LYS 73 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 1ywlA9 LYS 73 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1ywlA9 LYS 74 H -0.07 0.48 -0.01 -0.55 8.42 8.27 1ywlA9 LYS 74 HA -0.06 0.09 0.81 -0.75 4.32 4.41 1ywlA9 LYS 74 HB2 -0.05 0.07 0.24 -0.04 1.87 2.10 1ywlA9 LYS 74 HB3 -0.04 -0.11 0.03 -0.04 1.79 1.63 1ywlA9 LYS 74 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.40 1ywlA9 LYS 74 HG3 -0.04 0.04 -0.06 -0.04 1.46 1.36 1ywlA9 LYS 74 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1ywlA9 LYS 74 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 1ywlA9 LYS 74 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.89 1ywlA9 LYS 74 HE3 -0.04 0.03 -0.15 -0.04 2.99 2.79 1ywlA9 LEU 75 H -0.13 0.49 0.12 -0.55 8.37 8.30 1ywlA9 LEU 75 HA -0.08 -0.05 0.42 -0.75 4.35 3.89 1ywlA9 LEU 75 HB2 -0.25 0.12 0.03 -0.04 1.64 1.50 1ywlA9 LEU 75 HB3 -0.12 -0.25 0.11 -0.04 1.64 1.34 1ywlA9 LEU 75 HG -0.07 0.29 -0.09 -0.04 1.64 1.73 1ywlA9 LEU 75 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1ywlA9 LEU 75 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.80 1ywlA9 THR 76 H -0.09 -0.12 0.24 -0.55 8.28 7.75 1ywlA9 THR 76 HA -0.13 0.37 0.76 -0.75 4.39 4.64 1ywlA9 THR 76 HB -0.06 0.28 -0.08 -0.04 4.32 4.42 1ywlA9 THR 76 HG23 -0.03 -0.05 0.06 -0.04 1.22 1.16 1ywlA9 ARG 77 H -0.02 0.26 0.16 -0.55 8.46 8.31 1ywlA9 ARG 77 HA -0.05 0.11 0.33 -0.75 4.34 3.98 1ywlA9 ARG 77 HB2 0.12 0.07 0.13 -0.04 1.90 2.17 1ywlA9 ARG 77 HB3 0.09 0.06 0.16 -0.04 1.80 2.06 1ywlA9 ARG 77 HG2 0.02 -0.15 -0.07 -0.04 1.67 1.42 1ywlA9 ARG 77 HG3 0.04 0.05 -0.13 -0.04 1.67 1.58 1ywlA9 ARG 77 HD2 0.05 0.06 0.04 -0.04 3.22 3.33 1ywlA9 ARG 77 HD3 0.02 -0.02 0.07 -0.04 3.22 3.25 1ywlA9 LYS 78 H -0.02 -0.06 -0.66 -0.55 8.42 7.13 1ywlA9 LYS 78 HA 0.01 0.22 0.63 -0.75 4.32 4.42 1ywlA9 LYS 78 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.89 1ywlA9 LYS 78 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 1ywlA9 LYS 78 HG2 0.01 0.02 -0.04 -0.04 1.46 1.42 1ywlA9 LYS 78 HG3 0.01 0.04 -0.00 -0.04 1.46 1.46 1ywlA9 LYS 78 HD2 0.01 0.01 -0.05 -0.04 1.69 1.63 1ywlA9 LYS 78 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.58 1ywlA9 LYS 78 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1ywlA9 LYS 78 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1ywlA9 GLN 79 H -0.02 0.06 0.09 -0.55 8.47 8.05 1ywlA9 GLN 79 HA 0.02 0.09 0.36 -0.75 4.36 4.08 1ywlA9 GLN 79 HB2 -0.04 -0.25 0.28 -0.04 2.15 2.09 1ywlA9 GLN 79 HB3 -0.02 0.10 0.02 -0.04 2.02 2.08 1ywlA9 GLN 79 HG2 0.00 0.07 0.04 -0.04 2.40 2.47 1ywlA9 GLN 79 HG3 0.01 0.02 0.08 -0.04 2.39 2.46 1ywlA9 GLN 79 HE21 0.00 -0.01 0.02 -0.04 6.97 6.95 1ywlA9 GLN 79 HE22 -0.01 0.05 0.03 -0.04 7.69 7.72 1ywlA9 LYS 80 H -0.08 0.52 -0.13 -0.55 8.42 8.18 1ywlA9 LYS 80 HA 0.06 0.03 0.37 -0.75 4.32 4.02 1ywlA9 LYS 80 HB2 -0.20 0.15 -0.04 -0.04 1.87 1.74 1ywlA9 LYS 80 HB3 -0.22 -0.01 -0.10 -0.04 1.79 1.42 1ywlA9 LYS 80 HG2 -0.44 0.01 -0.06 -0.04 1.46 0.92 1ywlA9 LYS 80 HG3 -0.26 -0.11 -0.04 -0.04 1.46 1.02 1ywlA9 LYS 80 HD2 -0.30 -0.07 -0.39 -0.04 1.69 0.90 1ywlA9 LYS 80 HD3 -0.43 -0.05 -0.25 -0.04 1.68 0.91 1ywlA9 LYS 80 HE2 -1.28 -0.11 -0.01 -0.04 2.99 1.54 1ywlA9 LYS 80 HE3 -0.60 0.08 -0.23 -0.04 2.99 2.20 1ywlA9 GLU 81 H -0.01 0.25 -0.44 -0.55 8.60 7.85 1ywlA9 GLU 81 HA 0.04 -0.03 0.38 -0.75 4.29 3.93 1ywlA9 GLU 81 HB2 0.02 0.11 0.25 -0.04 2.09 2.43 1ywlA9 GLU 81 HB3 0.02 0.10 0.28 -0.04 1.99 2.35 1ywlA9 GLU 81 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.24 1ywlA9 GLU 81 HG3 0.03 -0.09 0.17 -0.04 2.34 2.41 1ywlA9 GLN 82 H 0.07 0.41 -0.66 -0.55 8.47 7.75 1ywlA9 GLN 82 HA 0.06 0.01 0.52 -0.75 4.36 4.19 1ywlA9 GLN 82 HB2 0.06 0.00 0.17 -0.04 2.15 2.34 1ywlA9 GLN 82 HB3 0.09 0.00 0.06 -0.04 2.02 2.12 1ywlA9 GLN 82 HG2 0.04 -0.02 0.01 -0.04 2.40 2.38 1ywlA9 GLN 82 HG3 0.05 -0.05 0.07 -0.04 2.39 2.42 1ywlA9 GLN 82 HE21 0.03 -0.03 0.03 -0.04 6.97 6.97 1ywlA9 GLN 82 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.62 1ywlA9 TYR 83 H 0.25 0.44 0.05 -0.55 8.29 8.49 1ywlA9 TYR 83 HA 0.08 0.01 0.40 -0.75 4.56 4.30 1ywlA9 TYR 83 HB2 0.15 -0.05 0.11 -0.04 3.06 3.23 1ywlA9 TYR 83 HB3 0.20 0.22 0.22 -0.04 2.98 3.58 1ywlA9 TYR 83 HD2 -0.25 0.01 -0.25 -0.04 7.15 6.62 1ywlA9 TYR 83 HE2 -0.37 0.04 0.05 -0.04 6.85 6.53 1ywlA9 LEU 84 H 0.21 0.35 -0.28 -0.55 8.37 8.10 1ywlA9 LEU 84 HA 0.08 0.11 0.42 -0.75 4.35 4.21 1ywlA9 LEU 84 HB2 0.07 0.09 0.14 -0.04 1.64 1.89 1ywlA9 LEU 84 HB3 -0.01 -0.01 0.00 -0.04 1.64 1.58 1ywlA9 LEU 84 HG 0.06 -0.04 -0.03 -0.04 1.64 1.58 1ywlA9 LEU 84 HD13 0.03 -0.09 -0.05 -0.04 0.93 0.79 1ywlA9 LEU 84 HD23 0.12 -0.02 -0.14 -0.04 0.89 0.81 1ywlA9 LYS 85 H 0.06 0.43 -0.12 -0.55 8.42 8.23 1ywlA9 LYS 85 HA 0.07 0.05 0.48 -0.75 4.32 4.16 1ywlA9 LYS 85 HB2 0.03 0.18 0.23 -0.04 1.87 2.27 1ywlA9 LYS 85 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 1ywlA9 LYS 85 HG2 0.04 -0.01 0.03 -0.04 1.46 1.47 1ywlA9 LYS 85 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1ywlA9 LYS 85 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1ywlA9 LYS 85 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1ywlA9 LYS 85 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 1ywlA9 LYS 85 HE3 0.04 -0.00 -0.07 -0.04 2.99 2.91 1ywlA9 THR 86 H 0.05 0.62 0.13 -0.55 8.28 8.53 1ywlA9 THR 86 HA 0.02 -0.04 0.35 -0.75 4.39 3.96 1ywlA9 THR 86 HB 0.04 0.16 0.16 -0.04 4.32 4.64 1ywlA9 THR 86 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.10 1ywlA9 PHE 87 H 0.07 0.28 -0.91 -0.55 8.34 7.22 1ywlA9 PHE 87 HA -0.11 0.06 0.69 -0.75 4.62 4.50 1ywlA9 PHE 87 HB2 -0.69 -0.05 0.15 -0.04 3.15 2.52 1ywlA9 PHE 87 HB3 -0.22 0.12 0.27 -0.04 3.06 3.19 1ywlA9 PHE 87 HD2 -0.13 0.02 -0.10 -0.04 7.28 7.02 1ywlA9 PHE 87 HE2 0.05 -0.05 -0.01 -0.04 7.38 7.33 1ywlA9 PHE 87 HZ 0.21 -0.08 -0.01 -0.04 7.32 7.40 1ywlA9 HIS 88 H 0.35 0.81 0.26 -0.55 8.41 9.28 1ywlA9 HIS 88 HA 0.15 -0.06 0.32 -0.75 4.63 4.28 1ywlA9 HIS 88 HB2 0.09 0.13 0.31 -0.04 3.26 3.75 1ywlA9 HIS 88 HB3 0.05 -0.08 -0.00 -0.04 3.20 3.12 1ywlA9 HIS 88 HD2 0.17 0.07 0.09 -0.04 6.97 7.25 1ywlA9 HIS 88 HE1 0.03 -0.04 0.01 -0.04 7.75 7.71 1ywlA9 LEU 89 H 0.07 0.46 -0.64 -0.55 8.37 7.71 1ywlA9 LEU 89 HA 0.02 -0.01 0.45 -0.75 4.35 4.06 1ywlA9 LEU 89 HB2 -0.00 0.11 0.06 -0.04 1.64 1.77 1ywlA9 LEU 89 HB3 0.00 -0.09 -0.00 -0.04 1.64 1.51 1ywlA9 LEU 89 HG 0.06 0.16 -0.12 -0.04 1.64 1.70 1ywlA9 LEU 89 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 1ywlA9 LEU 89 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1ywlA9 GLU 90 H -0.09 0.31 0.01 -0.55 8.60 8.29 1ywlA9 GLU 90 HA -0.07 0.08 0.89 -0.75 4.29 4.43 1ywlA9 GLU 90 HB2 -0.08 -0.07 0.05 -0.04 2.09 1.94 1ywlA9 GLU 90 HB3 -0.06 -0.05 0.07 -0.04 1.99 1.91 1ywlA9 GLU 90 HG2 -0.15 0.22 0.41 -0.04 2.34 2.77 1ywlA9 GLU 90 HG3 -0.14 -0.11 0.12 -0.04 2.34 2.17 1ywlA9 HIS 91 H -0.04 0.21 0.00 -0.55 8.41 8.04 1ywlA9 HIS 91 HA -0.52 0.13 0.88 -0.75 4.63 4.37 1ywlA9 HIS 91 HB2 -0.51 0.13 -0.12 -0.04 3.26 2.72 1ywlA9 HIS 91 HB3 -0.20 0.08 0.04 -0.04 3.20 3.08 1ywlA9 HIS 91 HD2 0.13 0.01 -0.04 -0.04 6.97 7.03 1ywlA9 HIS 91 HE1 -0.05 -0.03 0.00 -0.04 7.75 7.62 1ywlA9 HIS 92 H -0.15 0.20 -0.19 -0.55 8.41 7.73 1ywlA9 HIS 92 HA -0.27 0.05 0.40 -0.75 4.63 4.06 1ywlA9 HIS 92 HB2 -0.14 0.13 -0.35 -0.04 3.26 2.87 1ywlA9 HIS 92 HB3 -0.11 -0.03 0.13 -0.04 3.20 3.15 1ywlA9 HIS 92 HD2 -0.12 -0.13 -0.10 -0.04 6.97 6.57 1ywlA9 HIS 92 HE1 -0.08 -0.00 0.03 -0.04 7.75 7.65 1ywlA9 HIS 93 H -0.01 0.22 -0.04 -0.55 8.41 8.03 1ywlA9 HIS 93 HA 0.10 0.25 0.94 -0.75 4.63 5.17 1ywlA9 HIS 93 HB2 0.00 0.02 -0.03 -0.04 3.26 3.21 1ywlA9 HIS 93 HB3 0.05 0.01 0.19 -0.04 3.20 3.41 1ywlA9 HIS 93 HD2 0.09 -0.18 -0.14 -0.04 6.97 6.69 1ywlA9 HIS 93 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68 1ywlA9 HIS 94 H 0.46 0.27 -0.22 -0.55 8.41 8.37 1ywlA9 HIS 94 HA 0.11 0.12 0.55 -0.75 4.63 4.65 1ywlA9 HIS 94 HB2 0.08 0.01 0.11 -0.04 3.26 3.42 1ywlA9 HIS 94 HB3 0.09 0.01 0.03 -0.04 3.20 3.29 1ywlA9 HIS 94 HD2 0.13 0.03 -0.03 -0.04 6.97 7.05 1ywlA9 HIS 94 HE1 0.06 -0.00 0.03 -0.04 7.75 7.79 1ywlA9 HIS 95 H 0.31 0.59 -0.40 -0.55 8.41 8.36 1ywlA9 HIS 95 HA -0.14 0.15 0.73 -0.75 4.63 4.62 1ywlA9 HIS 95 HB2 0.06 -0.04 -0.19 -0.04 3.26 3.05 1ywlA9 HIS 95 HB3 0.08 0.00 0.13 -0.04 3.20 3.37 1ywlA9 HIS 95 HD2 -0.49 0.06 -0.16 -0.04 6.97 6.34 1ywlA9 HIS 95 HE1 -0.09 -0.01 -0.01 -0.04 7.75 7.59 1ywlA9 HIS 96 H 0.07 0.17 -0.13 -0.55 8.41 7.98 1ywlA9 HIS 96 HA 0.06 0.11 0.16 -0.75 4.63 4.21 1ywlA9 HIS 96 HB2 0.04 0.03 0.04 -0.04 3.26 3.33 1ywlA9 HIS 96 HB3 0.02 0.02 0.04 -0.04 3.20 3.24 1ywlA9 HIS 96 HD2 0.01 -0.00 -0.02 -0.04 6.97 6.92 1ywlA9 HIS 96 HE1 -0.06 0.02 -0.02 -0.04 7.75 7.65