============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 4 1.040 118.678 42.292 41.655 -99.200 -91.000 TRP6 4 1.020 117.800 44.016 42.977 -99.200 -91.000 TRP 12 1.040 115.214 41.187 45.410 -99.200 -91.000 TRP6 12 1.020 115.179 38.829 45.256 -99.200 -91.000 TYR 15 0.840 115.879 48.033 46.290 -99.200 -91.000 TYR 17 0.840 103.644 50.279 44.743 -99.200 -91.000 TYR 30 0.840 117.904 49.011 31.276 -99.200 -91.000 TRP 33 1.040 108.536 56.132 38.988 -99.200 -91.000 TRP6 33 1.020 108.703 57.161 41.113 -99.200 -91.000 PHE 49 1.000 104.083 56.669 35.600 -99.200 -91.000 HIS 63 0.900 120.920 36.925 32.710 -99.200 -91.000 HIS 76 0.900 97.885 59.027 48.450 -99.200 -91.000 HIS 84 0.900 93.234 52.704 39.847 -99.200 -91.000 PHE 86 1.000 100.740 45.840 34.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y96A1 MET 1 HA 0.05 -0.08 0.18 -0.75 4.52 3.92 1y96A1 MET 1 HB2 0.03 -0.01 0.01 -0.04 2.15 2.14 1y96A1 MET 1 HB3 0.04 0.04 -0.13 -0.04 2.03 1.94 1y96A1 MET 1 HG2 0.07 -0.00 -0.03 -0.04 2.63 2.64 1y96A1 MET 1 HG3 0.06 -0.05 0.06 -0.04 2.56 2.60 1y96A1 MET 1 HE3 0.03 0.01 -0.12 -0.04 2.10 1.97 1y96A1 SER 2 H 0.09 0.06 0.08 -0.55 8.46 8.14 1y96A1 SER 2 HA 0.08 0.13 0.46 -0.75 4.49 4.41 1y96A1 SER 2 HB2 0.13 0.06 0.15 -0.04 3.95 4.25 1y96A1 SER 2 HB3 0.11 0.06 0.13 -0.04 3.93 4.19 1y96A1 GLU 3 H 0.11 0.19 0.19 -0.55 8.60 8.54 1y96A1 GLU 3 HA 0.07 0.10 0.33 -0.75 4.29 4.03 1y96A1 GLU 3 HB2 0.13 0.04 0.20 -0.04 2.09 2.41 1y96A1 GLU 3 HB3 0.15 0.02 -0.04 -0.04 1.99 2.07 1y96A1 GLU 3 HG2 0.06 0.00 0.06 -0.04 2.34 2.42 1y96A1 GLU 3 HG3 0.06 0.02 0.09 -0.04 2.34 2.47 1y96A1 TRP 4 H 0.34 0.15 -0.18 -0.55 7.97 7.74 1y96A1 TRP 4 HA 0.15 0.04 0.28 -0.75 4.62 4.34 1y96A1 TRP 4 HB2 0.06 -0.01 -0.09 -0.04 3.23 3.16 1y96A1 TRP 4 HB3 0.08 0.09 0.01 -0.04 3.23 3.36 1y96A1 TRP 4 HD1 0.04 0.05 -0.07 -0.04 7.22 7.19 1y96A1 TRP 4 HE1 -0.21 0.31 -0.02 -0.04 10.20 10.25 1y96A1 TRP 4 HE3 0.10 -0.02 -0.07 -0.04 7.59 7.56 1y96A1 TRP 4 HZ2 -0.24 -0.02 -0.11 -0.04 7.44 7.03 1y96A1 TRP 4 HZ3 -0.15 0.01 -0.08 -0.04 7.13 6.86 1y96A1 TRP 4 HH2 -0.31 0.02 -0.10 -0.04 7.19 6.76 1y96A1 MET 5 H 0.24 0.09 -0.30 -0.55 8.47 7.95 1y96A1 MET 5 HA 0.23 0.07 0.38 -0.75 4.52 4.45 1y96A1 MET 5 HB2 0.13 0.00 0.03 -0.04 2.15 2.27 1y96A1 MET 5 HB3 0.13 0.02 -0.02 -0.04 2.03 2.13 1y96A1 MET 5 HG2 0.20 0.02 -0.11 -0.04 2.63 2.69 1y96A1 MET 5 HG3 0.28 0.03 -0.09 -0.04 2.56 2.73 1y96A1 MET 5 HE3 0.11 0.03 -0.05 -0.04 2.10 2.14 1y96A1 LYS 6 H 0.01 0.31 -0.40 -0.55 8.42 7.78 1y96A1 LYS 6 HA -0.08 0.10 0.57 -0.75 4.32 4.15 1y96A1 LYS 6 HB2 -0.04 0.07 0.01 -0.04 1.87 1.86 1y96A1 LYS 6 HB3 -0.07 -0.09 0.04 -0.04 1.79 1.63 1y96A1 LYS 6 HG2 -0.00 -0.04 -0.14 -0.04 1.46 1.23 1y96A1 LYS 6 HG3 0.02 0.24 -0.23 -0.04 1.46 1.45 1y96A1 LYS 6 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.51 1y96A1 LYS 6 HD3 0.01 0.04 -0.11 -0.04 1.68 1.58 1y96A1 LYS 6 HE2 0.02 0.01 -0.22 -0.04 2.99 2.76 1y96A1 LYS 6 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1y96A1 LYS 7 H -0.36 0.31 -0.34 -0.55 8.42 7.47 1y96A1 LYS 7 HA -0.40 -0.06 0.33 -0.75 4.32 3.43 1y96A1 LYS 7 HB2 -1.34 0.11 0.04 -0.04 1.87 0.64 1y96A1 LYS 7 HB3 -0.86 -0.10 -0.00 -0.04 1.79 0.78 1y96A1 LYS 7 HG2 -0.18 -0.03 0.00 -0.04 1.46 1.21 1y96A1 LYS 7 HG3 -0.25 0.12 0.08 -0.04 1.46 1.37 1y96A1 LYS 7 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 1y96A1 LYS 7 HD3 -0.10 -0.06 -0.07 -0.04 1.68 1.40 1y96A1 LYS 7 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 1y96A1 LYS 7 HE3 0.34 -0.02 -0.05 -0.04 2.99 3.21 1y96A1 GLY 8 H -0.42 0.03 0.18 -0.55 8.43 7.67 1y96A1 GLY 8 HA2 -0.42 0.24 0.58 -0.51 4.01 3.90 1y96A1 GLY 8 HA3 -0.31 -0.06 0.39 -0.51 4.01 3.52 1y96A1 PRO 9 HA 0.20 0.10 0.49 -0.51 4.44 4.72 1y96A1 PRO 9 HB2 0.02 -0.00 0.03 -0.04 2.28 2.29 1y96A1 PRO 9 HB3 0.15 0.05 0.10 -0.04 2.02 2.28 1y96A1 PRO 9 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 1y96A1 PRO 9 HG3 0.10 0.11 0.12 -0.04 2.03 2.32 1y96A1 PRO 9 HD2 -0.15 0.04 0.25 -0.04 3.68 3.78 1y96A1 PRO 9 HD3 -0.26 0.30 0.24 -0.04 3.65 3.89 1y96A1 LEU 10 H -0.10 0.12 -0.22 -0.55 8.37 7.61 1y96A1 LEU 10 HA -0.01 0.11 0.44 -0.75 4.35 4.14 1y96A1 LEU 10 HB2 -0.08 -0.03 0.04 -0.04 1.64 1.54 1y96A1 LEU 10 HB3 -0.04 0.05 0.02 -0.04 1.64 1.63 1y96A1 LEU 10 HG -0.04 -0.05 0.03 -0.04 1.64 1.54 1y96A1 LEU 10 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1y96A1 LEU 10 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 1y96A1 GLU 11 H -0.19 0.11 -0.28 -0.55 8.60 7.69 1y96A1 GLU 11 HA -0.10 0.09 0.61 -0.75 4.29 4.13 1y96A1 GLU 11 HB2 -0.34 0.09 0.14 -0.04 2.09 1.93 1y96A1 GLU 11 HB3 -0.14 0.03 -0.06 -0.04 1.99 1.79 1y96A1 GLU 11 HG2 -0.11 0.03 0.03 -0.04 2.34 2.25 1y96A1 GLU 11 HG3 -0.14 -0.07 0.00 -0.04 2.34 2.10 1y96A1 TRP 12 H -0.18 0.49 -0.09 -0.55 7.97 7.64 1y96A1 TRP 12 HA 0.22 0.02 0.34 -0.75 4.62 4.44 1y96A1 TRP 12 HB2 -0.05 0.07 0.10 -0.04 3.23 3.31 1y96A1 TRP 12 HB3 0.02 -0.06 -0.07 -0.04 3.23 3.08 1y96A1 TRP 12 HD1 -0.60 -0.06 -0.08 -0.04 7.22 6.44 1y96A1 TRP 12 HE1 -2.27 0.10 -0.03 -0.04 10.20 7.95 1y96A1 TRP 12 HE3 -0.09 -0.09 -0.07 -0.04 7.59 7.31 1y96A1 TRP 12 HZ2 -0.49 0.05 0.00 -0.04 7.44 6.96 1y96A1 TRP 12 HZ3 -0.09 -0.05 0.01 -0.04 7.13 6.97 1y96A1 TRP 12 HH2 -0.14 0.08 -0.02 -0.04 7.19 7.07 1y96A1 GLN 13 H 0.17 0.48 -0.33 -0.55 8.47 8.25 1y96A1 GLN 13 HA 0.12 -0.00 0.34 -0.75 4.36 4.06 1y96A1 GLN 13 HB2 0.09 0.11 0.12 -0.04 2.15 2.43 1y96A1 GLN 13 HB3 0.04 0.12 0.06 -0.04 2.02 2.20 1y96A1 GLN 13 HG2 0.03 0.02 -0.06 -0.04 2.40 2.35 1y96A1 GLN 13 HG3 0.04 -0.03 0.06 -0.04 2.39 2.43 1y96A1 GLN 13 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.91 1y96A1 GLN 13 HE22 0.04 0.01 0.00 -0.04 7.69 7.69 1y96A1 ASP 14 H 0.02 0.33 -0.31 -0.55 8.40 7.90 1y96A1 ASP 14 HA 0.01 0.08 0.49 -0.75 4.63 4.45 1y96A1 ASP 14 HB2 -0.15 0.12 0.12 -0.04 2.71 2.76 1y96A1 ASP 14 HB3 -0.12 -0.05 0.04 -0.04 2.70 2.52 1y96A1 TYR 15 H 0.20 0.38 -0.38 -0.55 8.29 7.94 1y96A1 TYR 15 HA 0.12 0.05 0.60 -0.75 4.56 4.57 1y96A1 TYR 15 HB2 0.22 0.21 0.03 -0.04 3.06 3.48 1y96A1 TYR 15 HB3 0.16 -0.11 -0.02 -0.04 2.98 2.97 1y96A1 TYR 15 HD2 0.25 0.02 -0.05 -0.04 7.15 7.33 1y96A1 TYR 15 HE2 0.21 -0.06 -0.16 -0.04 6.85 6.80 1y96A1 ILE 16 H 0.10 0.35 -0.38 -0.55 8.25 7.77 1y96A1 ILE 16 HA 0.01 -0.01 0.17 -0.75 4.18 3.59 1y96A1 ILE 16 HB -0.14 0.11 0.14 -0.04 1.89 1.95 1y96A1 ILE 16 HG12 -0.04 -0.06 -0.25 -0.04 1.49 1.09 1y96A1 ILE 16 HG13 0.06 0.03 0.02 -0.04 1.21 1.27 1y96A1 ILE 16 HG23 -0.89 0.01 -0.09 -0.04 0.93 -0.08 1y96A1 ILE 16 HD13 -0.05 -0.02 0.05 -0.04 0.88 0.82 1y96A1 TYR 17 H 0.11 0.76 0.36 -0.55 8.29 8.96 1y96A1 TYR 17 HA 0.24 -0.04 0.31 -0.75 4.56 4.31 1y96A1 TYR 17 HB2 0.11 0.25 0.19 -0.04 3.06 3.58 1y96A1 TYR 17 HB3 0.09 -0.16 0.19 -0.04 2.98 3.06 1y96A1 TYR 17 HD2 0.06 0.01 -0.02 -0.04 7.15 7.16 1y96A1 TYR 17 HE2 0.02 0.02 -0.08 -0.04 6.85 6.76 1y96A1 LYS 18 H 0.28 0.52 -0.15 -0.55 8.42 8.52 1y96A1 LYS 18 HA 0.36 0.15 0.82 -0.75 4.32 4.89 1y96A1 LYS 18 HB2 0.22 0.04 0.08 -0.04 1.87 2.18 1y96A1 LYS 18 HB3 0.14 -0.05 0.10 -0.04 1.79 1.94 1y96A1 LYS 18 HG2 0.19 0.06 -0.10 -0.04 1.46 1.58 1y96A1 LYS 18 HG3 0.18 0.18 -0.25 -0.04 1.46 1.53 1y96A1 LYS 18 HD2 0.08 -0.06 0.01 -0.04 1.69 1.69 1y96A1 LYS 18 HD3 0.10 -0.14 -0.00 -0.04 1.68 1.60 1y96A1 LYS 18 HE2 0.07 -0.11 0.03 -0.04 2.99 2.95 1y96A1 LYS 18 HE3 0.08 0.16 0.04 -0.04 2.99 3.22 1y96A1 GLU 19 H -0.21 0.48 0.29 -0.55 8.60 8.62 1y96A1 GLU 19 HA -0.64 0.26 0.89 -0.75 4.29 4.05 1y96A1 GLU 19 HB2 -2.66 -0.02 0.04 -0.04 2.09 -0.59 1y96A1 GLU 19 HB3 -0.68 -0.12 0.11 -0.04 1.99 1.25 1y96A1 GLU 19 HG2 -0.55 0.04 -0.12 -0.04 2.34 1.67 1y96A1 GLU 19 HG3 -1.36 -0.03 -0.15 -0.04 2.34 0.76 1y96A1 VAL 20 H -0.27 0.54 0.41 -0.55 8.24 8.36 1y96A1 VAL 20 HA -0.08 0.22 0.93 -0.75 4.13 4.44 1y96A1 VAL 20 HB -0.07 0.10 -0.09 -0.04 2.12 2.02 1y96A1 VAL 20 HG13 -0.17 -0.02 -0.32 -0.04 0.97 0.42 1y96A1 VAL 20 HG23 0.00 0.00 -0.31 -0.04 0.95 0.60 1y96A1 ARG 21 H -0.08 0.69 0.38 -0.55 8.46 8.90 1y96A1 ARG 21 HA -0.07 0.28 1.11 -0.75 4.34 4.90 1y96A1 ARG 21 HB2 -0.07 -0.02 0.06 -0.04 1.90 1.83 1y96A1 ARG 21 HB3 -0.05 -0.03 0.17 -0.04 1.80 1.84 1y96A1 ARG 21 HG2 -0.05 -0.06 -0.22 -0.04 1.67 1.30 1y96A1 ARG 21 HG3 -0.05 0.15 0.04 -0.04 1.67 1.77 1y96A1 ARG 21 HD2 -0.05 -0.00 -0.07 -0.04 3.22 3.06 1y96A1 ARG 21 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 1y96A1 VAL 22 H -0.04 0.62 0.27 -0.55 8.24 8.55 1y96A1 VAL 22 HA -0.16 0.31 1.15 -0.75 4.13 4.68 1y96A1 VAL 22 HB -0.03 -0.08 0.00 -0.04 2.12 1.98 1y96A1 VAL 22 HG13 -0.27 0.01 -0.20 -0.04 0.97 0.48 1y96A1 VAL 22 HG23 -0.27 -0.01 -0.24 -0.04 0.95 0.40 1y96A1 THR 23 H -0.09 0.51 0.34 -0.55 8.28 8.48 1y96A1 THR 23 HA -0.03 0.25 0.99 -0.75 4.39 4.84 1y96A1 THR 23 HB -0.04 -0.16 0.20 -0.04 4.32 4.28 1y96A1 THR 23 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 1y96A1 ALA 24 H -0.00 0.68 0.29 -0.55 8.40 8.81 1y96A1 ALA 24 HA -0.04 0.20 0.97 -0.75 4.34 4.72 1y96A1 ALA 24 HB3 0.05 -0.03 -0.13 -0.04 1.41 1.27 1y96A1 SER 25 H -0.01 0.38 0.25 -0.55 8.46 8.54 1y96A1 SER 25 HA 0.01 -0.02 0.39 -0.75 4.49 4.12 1y96A1 SER 25 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1y96A1 SER 25 HB3 0.03 -0.01 0.07 -0.04 3.93 3.98 1y96A1 GLU 26 H 0.01 0.12 0.20 -0.55 8.60 8.38 1y96A1 GLU 26 HA -0.00 0.02 0.38 -0.75 4.29 3.93 1y96A1 GLU 26 HB2 0.01 0.15 -0.01 -0.04 2.09 2.19 1y96A1 GLU 26 HB3 0.00 0.02 0.19 -0.04 1.99 2.15 1y96A1 GLU 26 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1y96A1 GLU 26 HG3 0.02 -0.09 -0.18 -0.04 2.34 2.05 1y96A1 LYS 27 H -0.01 0.09 -0.07 -0.55 8.42 7.87 1y96A1 LYS 27 HA -0.03 0.01 0.27 -0.75 4.32 3.81 1y96A1 LYS 27 HB2 -0.03 0.16 -0.03 -0.04 1.87 1.92 1y96A1 LYS 27 HB3 -0.04 -0.02 0.13 -0.04 1.79 1.82 1y96A1 LYS 27 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.37 1y96A1 LYS 27 HG3 -0.01 -0.08 -0.35 -0.04 1.46 0.98 1y96A1 LYS 27 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 1y96A1 LYS 27 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1y96A1 LYS 27 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1y96A1 LYS 27 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1y96A1 ASN 28 H -0.03 0.35 -0.50 -0.55 8.53 7.81 1y96A1 ASN 28 HA -0.17 0.05 0.64 -0.75 4.76 4.52 1y96A1 ASN 28 HB2 0.04 0.05 -0.02 -0.04 2.88 2.90 1y96A1 ASN 28 HB3 -0.12 -0.04 -0.07 -0.04 2.79 2.52 1y96A1 ASN 28 HD21 0.01 -0.09 -0.00 -0.04 7.03 6.90 1y96A1 ASN 28 HD22 0.02 0.42 0.03 -0.04 7.74 8.17 1y96A1 GLU 29 H -0.40 0.20 0.24 -0.55 8.60 8.10 1y96A1 GLU 29 HA -0.16 0.29 1.06 -0.75 4.29 4.73 1y96A1 GLU 29 HB2 -0.14 0.05 -0.01 -0.04 2.09 1.94 1y96A1 GLU 29 HB3 -0.17 -0.04 -0.04 -0.04 1.99 1.71 1y96A1 GLU 29 HG2 -0.08 -0.01 -0.04 -0.04 2.34 2.17 1y96A1 GLU 29 HG3 -0.08 0.05 0.05 -0.04 2.34 2.31 1y96A1 TYR 30 H -0.01 0.59 0.36 -0.55 8.29 8.68 1y96A1 TYR 30 HA -0.06 0.14 0.83 -0.75 4.56 4.72 1y96A1 TYR 30 HB2 -0.11 -0.05 -0.08 -0.04 3.06 2.78 1y96A1 TYR 30 HB3 -0.08 -0.00 -0.06 -0.04 2.98 2.80 1y96A1 TYR 30 HD2 -0.08 0.05 -0.18 -0.04 7.15 6.90 1y96A1 TYR 30 HE2 -0.07 -0.00 -0.18 -0.04 6.85 6.56 1y96A1 LYS 31 H 0.04 0.30 0.17 -0.55 8.42 8.38 1y96A1 LYS 31 HA -0.06 0.36 0.91 -0.75 4.32 4.77 1y96A1 LYS 31 HB2 -0.05 0.01 -0.05 -0.04 1.87 1.73 1y96A1 LYS 31 HB3 -0.04 -0.04 0.09 -0.04 1.79 1.75 1y96A1 LYS 31 HG2 -0.14 -0.03 -0.13 -0.04 1.46 1.11 1y96A1 LYS 31 HG3 -0.13 0.10 -0.01 -0.04 1.46 1.38 1y96A1 LYS 31 HD2 -0.07 0.01 -0.06 -0.04 1.69 1.52 1y96A1 LYS 31 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.52 1y96A1 LYS 31 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.81 1y96A1 LYS 31 HE3 -0.14 -0.02 -0.10 -0.04 2.99 2.69 1y96A1 GLY 32 H -0.14 0.57 0.33 -0.55 8.43 8.64 1y96A1 GLY 32 HA2 -0.12 0.05 0.35 -0.51 4.01 3.78 1y96A1 GLY 32 HA3 -0.01 0.05 0.42 -0.51 4.01 3.96 1y96A1 TRP 33 H 0.27 0.68 0.35 -0.55 7.97 8.72 1y96A1 TRP 33 HA 0.08 0.27 0.73 -0.75 4.62 4.95 1y96A1 TRP 33 HB2 0.08 -0.03 0.16 -0.04 3.23 3.40 1y96A1 TRP 33 HB3 0.15 0.08 -0.12 -0.04 3.23 3.30 1y96A1 TRP 33 HD1 0.17 0.12 0.10 -0.04 7.22 7.56 1y96A1 TRP 33 HE1 0.21 -0.00 -0.01 -0.04 10.20 10.36 1y96A1 TRP 33 HE3 0.14 0.16 -0.55 -0.04 7.59 7.30 1y96A1 TRP 33 HZ2 0.06 0.00 -0.03 -0.04 7.44 7.43 1y96A1 TRP 33 HZ3 0.08 0.13 -0.09 -0.04 7.13 7.22 1y96A1 TRP 33 HH2 0.05 -0.10 -0.02 -0.04 7.19 7.08 1y96A1 VAL 34 H 0.24 0.66 0.31 -0.55 8.24 8.90 1y96A1 VAL 34 HA 0.08 0.14 0.51 -0.75 4.13 4.11 1y96A1 VAL 34 HB 0.16 0.15 0.08 -0.04 2.12 2.48 1y96A1 VAL 34 HG13 0.09 -0.01 -0.26 -0.04 0.97 0.75 1y96A1 VAL 34 HG23 0.05 0.02 -0.04 -0.04 0.95 0.94 1y96A1 LEU 35 H 0.07 0.55 0.41 -0.55 8.37 8.86 1y96A1 LEU 35 HA 0.06 0.13 0.81 -0.75 4.35 4.60 1y96A1 LEU 35 HB2 0.08 -0.02 0.02 -0.04 1.64 1.67 1y96A1 LEU 35 HB3 0.07 -0.07 0.02 -0.04 1.64 1.61 1y96A1 LEU 35 HG 0.10 0.01 -0.07 -0.04 1.64 1.63 1y96A1 LEU 35 HD13 0.08 0.03 0.04 -0.04 0.93 1.04 1y96A1 LEU 35 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.90 1y96A1 THR 36 H 0.02 0.28 0.27 -0.55 8.28 8.30 1y96A1 THR 36 HA -0.00 0.13 0.21 -0.75 4.39 3.98 1y96A1 THR 36 HB 0.01 0.22 -0.09 -0.04 4.32 4.42 1y96A1 THR 36 HG23 -0.01 -0.04 -0.28 -0.04 1.22 0.85 1y96A1 THR 37 H -0.05 0.30 0.09 -0.55 8.28 8.07 1y96A1 THR 37 HA -0.14 0.25 0.73 -0.75 4.39 4.47 1y96A1 THR 37 HB -0.43 -0.04 -0.01 -0.04 4.32 3.80 1y96A1 THR 37 HG23 -1.04 0.03 -0.36 -0.04 1.22 -0.18 1y96A1 ASP 38 H -0.19 0.65 0.11 -0.55 8.40 8.42 1y96A1 ASP 38 HA -0.13 0.18 0.58 -0.75 4.63 4.50 1y96A1 ASP 38 HB2 -0.09 0.11 0.09 -0.04 2.71 2.78 1y96A1 ASP 38 HB3 -0.13 -0.19 0.22 -0.04 2.70 2.55 1y96A1 PRO 39 HA -0.28 0.17 0.38 -0.51 4.44 4.20 1y96A1 PRO 39 HB2 0.14 0.05 0.05 -0.04 2.28 2.48 1y96A1 PRO 39 HB3 0.23 0.05 0.12 -0.04 2.02 2.38 1y96A1 PRO 39 HG2 0.02 0.00 0.06 -0.04 2.03 2.08 1y96A1 PRO 39 HG3 0.05 0.06 0.10 -0.04 2.03 2.21 1y96A1 PRO 39 HD2 -0.05 0.01 0.25 -0.04 3.68 3.85 1y96A1 PRO 39 HD3 -0.06 0.34 0.34 -0.04 3.65 4.23 1y96A1 VAL 40 H -0.05 -0.03 -0.32 -0.55 8.24 7.29 1y96A1 VAL 40 HA 0.03 0.20 0.61 -0.75 4.13 4.22 1y96A1 VAL 40 HB -0.02 -0.11 0.11 -0.04 2.12 2.07 1y96A1 VAL 40 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1y96A1 VAL 40 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 1y96A1 SER 41 H -0.06 -0.02 -0.00 -0.55 8.46 7.83 1y96A1 SER 41 HA 0.03 0.25 0.58 -0.75 4.49 4.59 1y96A1 SER 41 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 1y96A1 SER 41 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 1y96A1 ALA 42 H -0.18 0.37 -0.14 -0.55 8.40 7.90 1y96A1 ALA 42 HA -0.58 0.22 0.21 -0.75 4.34 3.44 1y96A1 ALA 42 HB3 0.07 0.06 0.05 -0.04 1.41 1.55 1y96A1 ASN 43 H -0.08 -0.06 -0.28 -0.55 8.53 7.56 1y96A1 ASN 43 HA -0.06 0.19 0.59 -0.75 4.76 4.72 1y96A1 ASN 43 HB2 -0.08 -0.08 0.04 -0.04 2.88 2.73 1y96A1 ASN 43 HB3 -0.08 0.08 -0.15 -0.04 2.79 2.59 1y96A1 ASN 43 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.98 1y96A1 ASN 43 HD22 -0.04 0.04 -0.06 -0.04 7.74 7.64 1y96A1 ILE 44 H -0.13 0.51 0.30 -0.55 8.25 8.39 1y96A1 ILE 44 HA -0.06 0.20 0.99 -0.75 4.18 4.56 1y96A1 ILE 44 HB -0.25 -0.10 0.03 -0.04 1.89 1.53 1y96A1 ILE 44 HG12 0.22 0.04 -0.11 -0.04 1.49 1.61 1y96A1 ILE 44 HG13 -0.13 0.08 0.02 -0.04 1.21 1.14 1y96A1 ILE 44 HG23 -0.11 0.02 -0.13 -0.04 0.93 0.66 1y96A1 ILE 44 HD13 -1.24 -0.02 -0.10 -0.04 0.88 -0.52 1y96A1 VAL 45 H -0.04 0.69 0.32 -0.55 8.24 8.66 1y96A1 VAL 45 HA -0.07 0.30 1.07 -0.75 4.13 4.67 1y96A1 VAL 45 HB 0.01 -0.12 0.14 -0.04 2.12 2.12 1y96A1 VAL 45 HG13 0.04 0.00 -0.20 -0.04 0.97 0.77 1y96A1 VAL 45 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.64 1y96A1 LEU 46 H -0.06 0.84 0.35 -0.55 8.37 8.96 1y96A1 LEU 46 HA 0.03 0.32 0.88 -0.75 4.35 4.82 1y96A1 LEU 46 HB2 -0.05 -0.04 -0.05 -0.04 1.64 1.45 1y96A1 LEU 46 HB3 -0.01 -0.05 -0.19 -0.04 1.64 1.35 1y96A1 LEU 46 HG -0.13 0.01 -0.34 -0.04 1.64 1.13 1y96A1 LEU 46 HD13 -0.09 -0.02 -0.32 -0.04 0.93 0.46 1y96A1 LEU 46 HD23 -0.07 0.04 -0.44 -0.04 0.89 0.38 1y96A1 VAL 47 H 0.11 0.70 0.35 -0.55 8.24 8.86 1y96A1 VAL 47 HA -0.05 0.26 1.07 -0.75 4.13 4.65 1y96A1 VAL 47 HB 0.03 -0.03 0.14 -0.04 2.12 2.22 1y96A1 VAL 47 HG13 -0.52 0.00 -0.15 -0.04 0.97 0.26 1y96A1 VAL 47 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 1y96A1 ASN 48 H -0.11 0.72 0.29 -0.55 8.53 8.89 1y96A1 ASN 48 HA 0.12 0.12 0.97 -0.75 4.76 5.21 1y96A1 ASN 48 HB2 0.00 -0.07 0.09 -0.04 2.88 2.86 1y96A1 ASN 48 HB3 0.05 0.00 -0.10 -0.04 2.79 2.70 1y96A1 ASN 48 HD21 0.03 0.75 0.29 -0.04 7.03 8.06 1y96A1 ASN 48 HD22 0.08 -0.07 0.05 -0.04 7.74 7.76 1y96A1 PHE 49 H 0.30 0.18 0.09 -0.55 8.34 8.36 1y96A1 PHE 49 HA 0.04 0.20 0.85 -0.75 4.62 4.95 1y96A1 PHE 49 HB2 0.10 -0.04 0.18 -0.04 3.15 3.35 1y96A1 PHE 49 HB3 0.02 0.07 0.05 -0.04 3.06 3.17 1y96A1 PHE 49 HD2 0.02 0.02 -0.02 -0.04 7.28 7.27 1y96A1 PHE 49 HE2 -0.34 0.02 -0.08 -0.04 7.38 6.95 1y96A1 PHE 49 HZ -0.21 0.04 -0.13 -0.04 7.32 6.98 1y96A1 LEU 50 H 0.11 0.61 0.17 -0.55 8.37 8.71 1y96A1 LEU 50 HA 0.09 0.14 0.40 -0.75 4.35 4.23 1y96A1 LEU 50 HB2 0.05 -0.00 -0.01 -0.04 1.64 1.63 1y96A1 LEU 50 HB3 0.04 -0.09 0.07 -0.04 1.64 1.63 1y96A1 LEU 50 HG 0.03 0.06 -0.16 -0.04 1.64 1.52 1y96A1 LEU 50 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.78 1y96A1 LEU 50 HD23 0.04 0.02 -0.09 -0.04 0.89 0.82 1y96A1 GLU 51 H 0.05 0.16 0.15 -0.55 8.60 8.42 1y96A1 GLU 51 HA 0.05 0.12 0.28 -0.75 4.29 3.99 1y96A1 GLU 51 HB2 0.03 -0.04 0.05 -0.04 2.09 2.09 1y96A1 GLU 51 HB3 0.03 0.05 0.02 -0.04 1.99 2.04 1y96A1 GLU 51 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 1y96A1 GLU 51 HG3 0.04 -0.03 0.11 -0.04 2.34 2.42 1y96A1 ASP 52 H 0.04 -0.00 -0.34 -0.55 8.40 7.55 1y96A1 ASP 52 HA 0.02 0.24 0.81 -0.75 4.63 4.95 1y96A1 ASP 52 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 1y96A1 ASP 52 HB3 0.02 0.00 0.03 -0.04 2.70 2.71 1y96A1 GLY 53 H 0.05 0.48 -0.27 -0.55 8.43 8.15 1y96A1 GLY 53 HA2 0.06 0.05 0.29 -0.51 4.01 3.89 1y96A1 GLY 53 HA3 0.03 0.11 0.55 -0.51 4.01 4.19 1y96A1 SER 54 H 0.04 -0.09 -0.33 -0.55 8.46 7.53 1y96A1 SER 54 HA 0.04 0.21 0.71 -0.75 4.49 4.69 1y96A1 SER 54 HB2 0.02 0.02 0.09 -0.04 3.95 4.05 1y96A1 SER 54 HB3 0.02 0.06 -0.03 -0.04 3.93 3.94 1y96A1 MET 55 H 0.02 0.22 0.17 -0.55 8.47 8.34 1y96A1 MET 55 HA -0.05 0.27 1.14 -0.75 4.52 5.13 1y96A1 MET 55 HB2 0.01 0.00 -0.10 -0.04 2.15 2.03 1y96A1 MET 55 HB3 -0.03 -0.03 0.10 -0.04 2.03 2.03 1y96A1 MET 55 HG2 -0.24 0.09 -0.06 -0.04 2.63 2.38 1y96A1 MET 55 HG3 -0.52 -0.01 -0.03 -0.04 2.56 1.97 1y96A1 MET 55 HE3 -0.09 -0.01 -0.10 -0.04 2.10 1.86 1y96A1 SER 56 H -0.06 0.47 0.33 -0.55 8.46 8.65 1y96A1 SER 56 HA -0.00 0.21 0.97 -0.75 4.49 4.91 1y96A1 SER 56 HB2 0.00 0.04 0.09 -0.04 3.95 4.05 1y96A1 SER 56 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.87 1y96A1 VAL 57 H 0.01 0.25 0.20 -0.55 8.24 8.15 1y96A1 VAL 57 HA 0.00 0.31 0.96 -0.75 4.13 4.64 1y96A1 VAL 57 HB 0.07 -0.03 0.10 -0.04 2.12 2.22 1y96A1 VAL 57 HG13 0.09 -0.00 -0.19 -0.04 0.97 0.83 1y96A1 VAL 57 HG23 0.17 0.00 -0.18 -0.04 0.95 0.90 1y96A1 THR 58 H -0.02 0.77 0.31 -0.55 8.28 8.79 1y96A1 THR 58 HA -0.05 0.15 0.93 -0.75 4.39 4.67 1y96A1 THR 58 HB -0.07 -0.03 0.02 -0.04 4.32 4.19 1y96A1 THR 58 HG23 -0.19 0.01 -0.21 -0.04 1.22 0.79 1y96A1 GLY 59 H -0.09 0.19 0.15 -0.55 8.43 8.14 1y96A1 GLY 59 HA2 -0.12 0.40 1.01 -0.51 4.01 4.79 1y96A1 GLY 59 HA3 -0.09 -0.04 0.27 -0.51 4.01 3.63 1y96A1 ILE 60 H -0.21 0.67 0.24 -0.55 8.25 8.40 1y96A1 ILE 60 HA -0.28 0.13 0.83 -0.75 4.18 4.11 1y96A1 ILE 60 HB -0.34 -0.01 0.04 -0.04 1.89 1.54 1y96A1 ILE 60 HG12 -1.21 0.03 -0.18 -0.04 1.49 0.09 1y96A1 ILE 60 HG13 -0.63 -0.01 -0.55 -0.04 1.21 -0.02 1y96A1 ILE 60 HG23 -0.28 0.03 -0.23 -0.04 0.93 0.41 1y96A1 ILE 60 HD13 -0.48 0.01 -0.21 -0.04 0.88 0.16 1y96A1 MET 61 H -0.20 0.17 0.06 -0.55 8.47 7.95 1y96A1 MET 61 HA -0.12 0.01 0.26 -0.75 4.52 3.92 1y96A1 MET 61 HB2 -0.29 0.05 0.13 -0.04 2.15 2.00 1y96A1 MET 61 HB3 -0.69 -0.09 -0.05 -0.04 2.03 1.16 1y96A1 MET 61 HG2 0.09 0.06 0.01 -0.04 2.63 2.74 1y96A1 MET 61 HG3 0.05 0.00 0.02 -0.04 2.56 2.60 1y96A1 MET 61 HE3 -0.09 -0.02 -0.12 -0.04 2.10 1.83 1y96A1 GLY 62 H -0.03 0.10 -0.01 -0.55 8.43 7.94 1y96A1 GLY 62 HA2 0.13 0.17 0.23 -0.51 4.01 4.02 1y96A1 GLY 62 HA3 0.12 0.29 0.22 -0.51 4.01 4.13 1y96A1 HIS 63 H 0.05 0.05 -0.15 -0.55 8.41 7.82 1y96A1 HIS 63 HA 0.08 0.11 0.50 -0.75 4.63 4.56 1y96A1 HIS 63 HB2 0.04 0.03 0.08 -0.04 3.26 3.38 1y96A1 HIS 63 HB3 0.04 0.02 0.09 -0.04 3.20 3.30 1y96A1 HIS 63 HD2 0.02 0.02 -0.31 -0.04 6.97 6.65 1y96A1 HIS 63 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 1y96A1 ALA 64 H -0.45 0.33 -0.41 -0.55 8.40 7.32 1y96A1 ALA 64 HA -0.02 0.15 0.81 -0.75 4.34 4.52 1y96A1 ALA 64 HB3 -0.21 -0.03 0.08 -0.04 1.41 1.21 1y96A1 VAL 65 H -0.08 0.34 -0.21 -0.55 8.24 7.74 1y96A1 VAL 65 HA -0.18 0.04 0.46 -0.75 4.13 3.70 1y96A1 VAL 65 HB -0.12 0.12 0.11 -0.04 2.12 2.19 1y96A1 VAL 65 HG13 -0.79 -0.00 -0.27 -0.04 0.97 -0.13 1y96A1 VAL 65 HG23 -0.45 0.03 -0.16 -0.04 0.95 0.32 1y96A1 GLN 66 H -0.09 0.63 0.42 -0.55 8.47 8.88 1y96A1 GLN 66 HA 0.02 0.12 0.87 -0.75 4.36 4.61 1y96A1 GLN 66 HB2 -0.03 0.05 -0.08 -0.04 2.15 2.05 1y96A1 GLN 66 HB3 -0.00 -0.04 -0.05 -0.04 2.02 1.89 1y96A1 GLN 66 HG2 0.02 -0.00 -0.06 -0.04 2.40 2.32 1y96A1 GLN 66 HG3 0.00 0.07 -0.27 -0.04 2.39 2.16 1y96A1 GLN 66 HE21 0.01 -0.09 -0.07 -0.04 6.97 6.77 1y96A1 GLN 66 HE22 0.02 0.03 -0.08 -0.04 7.69 7.62 1y96A1 THR 67 H -0.07 0.31 0.33 -0.55 8.28 8.30 1y96A1 THR 67 HA 0.01 0.19 0.76 -0.75 4.39 4.58 1y96A1 THR 67 HB 0.00 0.04 0.06 -0.04 4.32 4.39 1y96A1 THR 67 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 1y96A1 VAL 68 H -0.02 0.28 0.15 -0.55 8.24 8.11 1y96A1 VAL 68 HA -0.22 0.28 0.90 -0.75 4.13 4.34 1y96A1 VAL 68 HB -0.22 -0.01 0.04 -0.04 2.12 1.89 1y96A1 VAL 68 HG13 -0.49 -0.00 -0.20 -0.04 0.97 0.24 1y96A1 VAL 68 HG23 -1.17 -0.01 -0.24 -0.04 0.95 -0.52 1y96A1 GLU 69 H -0.07 0.54 0.27 -0.55 8.60 8.79 1y96A1 GLU 69 HA 0.07 0.13 0.90 -0.75 4.29 4.64 1y96A1 GLU 69 HB2 -0.00 -0.04 -0.15 -0.04 2.09 1.85 1y96A1 GLU 69 HB3 -0.02 -0.04 0.10 -0.04 1.99 1.99 1y96A1 GLU 69 HG2 0.02 0.16 -0.08 -0.04 2.34 2.40 1y96A1 GLU 69 HG3 0.03 -0.00 0.02 -0.04 2.34 2.34 1y96A1 THR 70 H 0.12 0.15 0.15 -0.55 8.28 8.16 1y96A1 THR 70 HA 0.05 0.15 0.73 -0.75 4.39 4.57 1y96A1 THR 70 HB 0.09 -0.02 0.12 -0.04 4.32 4.47 1y96A1 THR 70 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 1y96A1 MET 71 H -0.06 0.73 0.46 -0.55 8.47 9.05 1y96A1 MET 71 HA -0.03 0.16 0.84 -0.75 4.52 4.74 1y96A1 MET 71 HB2 -0.16 -0.01 -0.13 -0.04 2.15 1.81 1y96A1 MET 71 HB3 -0.08 -0.03 -0.02 -0.04 2.03 1.86 1y96A1 MET 71 HG2 -0.09 0.01 -0.13 -0.04 2.63 2.39 1y96A1 MET 71 HG3 -0.10 -0.02 -0.17 -0.04 2.56 2.23 1y96A1 MET 71 HE3 -0.04 -0.01 -0.04 -0.04 2.10 1.97 1y96A1 ASN 72 H -0.08 0.39 0.28 -0.55 8.53 8.57 1y96A1 ASN 72 HA 0.02 0.13 0.75 -0.75 4.76 4.90 1y96A1 ASN 72 HB2 -0.10 0.07 -0.24 -0.04 2.88 2.58 1y96A1 ASN 72 HB3 -0.21 -0.07 0.08 -0.04 2.79 2.56 1y96A1 ASN 72 HD21 0.10 -0.01 0.04 -0.04 7.03 7.12 1y96A1 ASN 72 HD22 0.04 0.09 0.03 -0.04 7.74 7.85 1y96A1 GLU 73 H 0.09 0.18 0.18 -0.55 8.60 8.50 1y96A1 GLU 73 HA 0.13 0.14 0.55 -0.75 4.29 4.35 1y96A1 GLU 73 HB2 0.09 0.00 0.14 -0.04 2.09 2.28 1y96A1 GLU 73 HB3 0.10 0.06 0.08 -0.04 1.99 2.18 1y96A1 GLU 73 HG2 0.06 -0.07 -0.01 -0.04 2.34 2.27 1y96A1 GLU 73 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 1y96A1 GLY 74 H 0.27 -0.09 -0.12 -0.55 8.43 7.93 1y96A1 GLY 74 HA2 0.44 -0.07 0.31 -0.51 4.01 4.17 1y96A1 GLY 74 HA3 0.32 0.35 0.70 -0.51 4.01 4.87 1y96A1 ASP 75 H -0.01 0.15 0.24 -0.55 8.40 8.23 1y96A1 ASP 75 HA 0.06 0.24 0.46 -0.75 4.63 4.63 1y96A1 ASP 75 HB2 0.04 -0.05 0.22 -0.04 2.71 2.87 1y96A1 ASP 75 HB3 0.05 0.18 0.01 -0.04 2.70 2.89 1y96A1 HIS 76 H 0.10 0.21 0.16 -0.55 8.41 8.33 1y96A1 HIS 76 HA -0.06 0.15 0.36 -0.75 4.63 4.32 1y96A1 HIS 76 HB2 -0.03 0.05 0.14 -0.04 3.26 3.38 1y96A1 HIS 76 HB3 -0.05 -0.02 0.12 -0.04 3.20 3.21 1y96A1 HIS 76 HD2 -0.04 0.03 0.03 -0.04 6.97 6.95 1y96A1 HIS 76 HE1 -0.06 0.02 -0.02 -0.04 7.75 7.65 1y96A1 ARG 77 H -0.03 0.04 -0.18 -0.55 8.46 7.74 1y96A1 ARG 77 HA -0.15 0.14 0.35 -0.75 4.34 3.92 1y96A1 ARG 77 HB2 -0.09 -0.07 0.10 -0.04 1.90 1.81 1y96A1 ARG 77 HB3 -0.13 0.08 -0.03 -0.04 1.80 1.67 1y96A1 ARG 77 HG2 -0.02 0.05 0.02 -0.04 1.67 1.68 1y96A1 ARG 77 HG3 0.01 -0.04 0.04 -0.04 1.67 1.63 1y96A1 ARG 77 HD2 -0.04 -0.00 0.01 -0.04 3.22 3.15 1y96A1 ARG 77 HD3 -0.06 0.03 -0.00 -0.04 3.22 3.14 1y96A1 VAL 78 H -0.23 0.04 -0.05 -0.55 8.24 7.45 1y96A1 VAL 78 HA -0.44 0.09 0.42 -0.75 4.13 3.45 1y96A1 VAL 78 HB -0.59 0.09 0.04 -0.04 2.12 1.62 1y96A1 VAL 78 HG13 -1.31 0.02 -0.00 -0.04 0.97 -0.37 1y96A1 VAL 78 HG23 -0.37 -0.02 0.06 -0.04 0.95 0.58 1y96A1 ARG 79 H -0.27 0.35 -0.18 -0.55 8.46 7.81 1y96A1 ARG 79 HA -0.46 0.08 0.43 -0.75 4.34 3.63 1y96A1 ARG 79 HB2 -0.17 0.11 0.12 -0.04 1.90 1.91 1y96A1 ARG 79 HB3 -0.32 0.07 0.10 -0.04 1.80 1.61 1y96A1 ARG 79 HG2 -0.35 -0.02 -0.08 -0.04 1.67 1.18 1y96A1 ARG 79 HG3 -0.58 0.02 0.06 -0.04 1.67 1.13 1y96A1 ARG 79 HD2 -0.03 -0.07 -0.05 -0.04 3.22 3.03 1y96A1 ARG 79 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 1y96A1 GLU 80 H -0.38 0.39 -0.22 -0.55 8.60 7.84 1y96A1 GLU 80 HA -0.30 0.05 0.42 -0.75 4.29 3.70 1y96A1 GLU 80 HB2 -0.31 0.11 0.20 -0.04 2.09 2.05 1y96A1 GLU 80 HB3 -0.21 -0.02 -0.00 -0.04 1.99 1.72 1y96A1 GLU 80 HG2 -0.68 0.05 0.06 -0.04 2.34 1.73 1y96A1 GLU 80 HG3 -0.34 -0.05 0.03 -0.04 2.34 1.94 1y96A1 LYS 81 H -0.23 0.36 -0.07 -0.55 8.42 7.93 1y96A1 LYS 81 HA -0.04 0.03 0.46 -0.75 4.32 4.01 1y96A1 LYS 81 HB2 -0.24 0.10 0.19 -0.04 1.87 1.89 1y96A1 LYS 81 HB3 -0.03 -0.02 -0.02 -0.04 1.79 1.68 1y96A1 LYS 81 HG2 -0.11 -0.01 0.04 -0.04 1.46 1.34 1y96A1 LYS 81 HG3 -0.22 0.09 0.06 -0.04 1.46 1.35 1y96A1 LYS 81 HD2 -0.57 -0.04 -0.01 -0.04 1.69 1.02 1y96A1 LYS 81 HD3 -0.21 0.01 -0.01 -0.04 1.68 1.43 1y96A1 LYS 81 HE2 -0.21 0.01 -0.02 -0.04 2.99 2.73 1y96A1 LYS 81 HE3 -0.13 0.01 -0.01 -0.04 2.99 2.81 1y96A1 LEU 82 H -0.20 0.51 -0.18 -0.55 8.37 7.95 1y96A1 LEU 82 HA -0.02 -0.00 0.37 -0.75 4.35 3.94 1y96A1 LEU 82 HB2 -0.32 0.11 0.13 -0.04 1.64 1.52 1y96A1 LEU 82 HB3 0.19 -0.00 0.01 -0.04 1.64 1.80 1y96A1 LEU 82 HG -0.12 0.08 0.03 -0.04 1.64 1.59 1y96A1 LEU 82 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 1y96A1 LEU 82 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.84 1y96A1 MET 83 H -0.26 0.40 -0.17 -0.55 8.47 7.89 1y96A1 MET 83 HA 0.04 0.06 0.49 -0.75 4.52 4.35 1y96A1 MET 83 HB2 -0.23 0.05 0.21 -0.04 2.15 2.13 1y96A1 MET 83 HB3 -0.11 -0.05 -0.00 -0.04 2.03 1.83 1y96A1 MET 83 HG2 -0.01 -0.03 0.05 -0.04 2.63 2.60 1y96A1 MET 83 HG3 -0.68 0.10 0.06 -0.04 2.56 1.99 1y96A1 MET 83 HE3 -0.04 -0.01 -0.02 -0.04 2.10 2.00 1y96A1 HIS 84 H -0.01 0.42 -0.20 -0.55 8.41 8.09 1y96A1 HIS 84 HA -0.04 0.02 0.38 -0.75 4.63 4.24 1y96A1 HIS 84 HB2 -0.08 0.21 0.17 -0.04 3.26 3.52 1y96A1 HIS 84 HB3 -0.06 -0.03 -0.01 -0.04 3.20 3.06 1y96A1 HIS 84 HD2 -0.02 0.05 0.06 -0.04 6.97 7.01 1y96A1 HIS 84 HE1 -0.03 -0.05 -0.00 -0.04 7.75 7.63 1y96A1 LEU 85 H -0.03 0.26 -0.78 -0.55 8.37 7.27 1y96A1 LEU 85 HA -0.20 -0.03 0.48 -0.75 4.35 3.85 1y96A1 LEU 85 HB2 -0.19 0.17 0.12 -0.04 1.64 1.70 1y96A1 LEU 85 HB3 -0.53 -0.04 -0.03 -0.04 1.64 1.00 1y96A1 LEU 85 HG -0.91 -0.08 -0.03 -0.04 1.64 0.59 1y96A1 LEU 85 HD13 -0.15 0.01 -0.07 -0.04 0.93 0.69 1y96A1 LEU 85 HD23 -0.39 -0.03 -0.05 -0.04 0.89 0.38 1y96A1 PHE 86 H -0.04 0.09 0.09 -0.55 8.34 7.92 1y96A1 PHE 86 HA 0.01 -0.00 0.19 -0.75 4.62 4.06 1y96A1 PHE 86 HB2 0.03 0.20 0.04 -0.04 3.15 3.38 1y96A1 PHE 86 HB3 0.01 -0.04 0.04 -0.04 3.06 3.04 1y96A1 PHE 86 HD2 0.01 0.03 -0.05 -0.04 7.28 7.23 1y96A1 PHE 86 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.25 1y96A1 PHE 86 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.16