============================================================================= 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 33 0.840 42.889 40.991 12.864 -99.200 -91.000 TRP 34 1.040 38.590 48.013 13.374 -99.200 -91.000 TRP6 34 1.020 37.866 48.478 15.578 -99.200 -91.000 TRP 36 1.040 30.564 46.641 9.052 -99.200 -91.000 TRP6 36 1.020 29.190 48.300 10.034 -99.200 -91.000 PHE 40 1.000 19.343 38.367 8.313 -99.200 -91.000 TYR 47 0.840 31.678 37.838 12.587 -99.200 -91.000 TYR 50 0.840 37.872 38.660 9.857 -99.200 -91.000 TYR 53 0.840 48.387 42.957 10.224 -99.200 -91.000 TYR 58 0.840 39.720 36.058 5.812 -99.200 -91.000 TYR 59 0.840 34.063 41.374 1.918 -99.200 -91.000 TYR 78 0.840 34.422 48.945 11.428 -99.200 -91.000 TYR 79 0.840 33.685 54.563 5.991 -99.200 -91.000 TYR 93 0.840 22.356 45.716 8.242 -99.200 -91.000 TYR 94 0.840 23.370 44.463 16.651 -99.200 -91.000 TRP 98 1.040 38.658 38.521 14.353 -99.200 -91.000 TRP6 98 1.020 39.901 37.222 15.887 -99.200 -91.000 TYR 102 0.840 36.892 47.195 23.072 -99.200 -91.000 TRP 103 1.040 29.722 43.248 20.404 -99.200 -91.000 TRP6 103 1.020 28.620 42.089 18.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1pH1 ASP 1 HA -0.02 -0.06 0.18 -0.75 4.63 3.96 1j1pH1 ASP 1 HB2 -0.00 0.01 -0.04 -0.04 2.71 2.64 1j1pH1 ASP 1 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.69 1j1pH1 VAL 2 H -0.19 0.03 0.09 -0.55 8.24 7.62 1j1pH1 VAL 2 HA -0.12 0.42 0.98 -0.75 4.13 4.66 1j1pH1 VAL 2 HB -1.12 -0.06 0.04 -0.04 2.12 0.93 1j1pH1 VAL 2 HG13 -0.16 -0.02 -0.21 -0.04 0.97 0.54 1j1pH1 VAL 2 HG23 -0.19 -0.02 -0.18 -0.04 0.95 0.53 1j1pH1 GLN 3 H -0.07 0.61 0.42 -0.55 8.47 8.88 1j1pH1 GLN 3 HA 0.01 0.13 0.85 -0.75 4.36 4.60 1j1pH1 GLN 3 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.13 1j1pH1 GLN 3 HB3 0.00 0.01 0.00 -0.04 2.02 2.00 1j1pH1 GLN 3 HG2 0.01 0.02 -0.03 -0.04 2.40 2.36 1j1pH1 GLN 3 HG3 -0.02 0.06 -0.48 -0.04 2.39 1.91 1j1pH1 GLN 3 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 1j1pH1 GLN 3 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1j1pH1 LEU 4 H 0.06 0.29 0.17 -0.55 8.37 8.34 1j1pH1 LEU 4 HA -0.05 0.38 0.96 -0.75 4.35 4.89 1j1pH1 LEU 4 HB2 0.11 0.03 -0.31 -0.04 1.64 1.43 1j1pH1 LEU 4 HB3 0.01 -0.07 -0.21 -0.04 1.64 1.32 1j1pH1 LEU 4 HG -0.03 0.05 -0.20 -0.04 1.64 1.41 1j1pH1 LEU 4 HD13 0.22 0.03 -0.45 -0.04 0.93 0.68 1j1pH1 LEU 4 HD23 0.25 -0.01 -0.42 -0.04 0.89 0.67 1j1pH1 GLN 5 H -0.07 0.36 0.22 -0.55 8.47 8.43 1j1pH1 GLN 5 HA 0.03 -0.07 0.82 -0.75 4.36 4.38 1j1pH1 GLN 5 HB2 0.01 0.09 -0.10 -0.04 2.15 2.10 1j1pH1 GLN 5 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 1j1pH1 GLN 5 HG2 0.01 0.12 -0.22 -0.04 2.40 2.27 1j1pH1 GLN 5 HG3 0.03 -0.05 0.14 -0.04 2.39 2.46 1j1pH1 GLN 5 HE21 0.01 -0.03 0.00 -0.04 6.97 6.92 1j1pH1 GLN 5 HE22 0.02 0.07 0.02 -0.04 7.69 7.75 1j1pH1 GLU 6 H 0.05 0.00 0.23 -0.55 8.60 8.34 1j1pH1 GLU 6 HA 0.08 0.39 0.93 -0.75 4.29 4.93 1j1pH1 GLU 6 HB2 0.10 -0.00 0.01 -0.04 2.09 2.16 1j1pH1 GLU 6 HB3 0.19 0.08 0.06 -0.04 1.99 2.28 1j1pH1 GLU 6 HG2 0.32 0.12 -0.07 -0.04 2.34 2.68 1j1pH1 GLU 6 HG3 0.07 -0.00 -0.01 -0.04 2.34 2.35 1j1pH1 SER 7 H 0.09 0.47 0.45 -0.55 8.46 8.92 1j1pH1 SER 7 HA 0.02 0.12 0.63 -0.75 4.49 4.51 1j1pH1 SER 7 HB2 0.02 -0.03 0.10 -0.04 3.95 3.99 1j1pH1 SER 7 HB3 0.02 0.09 -0.15 -0.04 3.93 3.85 1j1pH1 GLY 8 H -0.00 0.20 0.18 -0.55 8.43 8.26 1j1pH1 GLY 8 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.85 1j1pH1 GLY 8 HA3 -0.04 0.25 0.87 -0.51 4.01 4.58 1j1pH1 PRO 9 HA -0.03 -0.03 0.51 -0.51 4.44 4.38 1j1pH1 PRO 9 HB2 -0.05 0.11 0.02 -0.04 2.28 2.32 1j1pH1 PRO 9 HB3 -0.04 0.00 0.17 -0.04 2.02 2.12 1j1pH1 PRO 9 HG2 -0.09 0.03 0.09 -0.04 2.03 2.03 1j1pH1 PRO 9 HG3 -0.06 0.03 0.14 -0.04 2.03 2.09 1j1pH1 PRO 9 HD2 -0.07 0.34 0.35 -0.04 3.68 4.26 1j1pH1 PRO 9 HD3 -0.05 0.07 0.23 -0.04 3.65 3.86 1j1pH1 SER 10 H -0.02 0.06 0.25 -0.55 8.46 8.20 1j1pH1 SER 10 HA -0.03 0.30 0.82 -0.75 4.49 4.82 1j1pH1 SER 10 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.96 1j1pH1 SER 10 HB3 -0.00 0.02 0.17 -0.04 3.93 4.08 1j1pH1 LEU 11 H -0.02 0.07 0.07 -0.55 8.37 7.94 1j1pH1 LEU 11 HA -0.01 0.30 1.02 -0.75 4.35 4.91 1j1pH1 LEU 11 HB2 -0.01 -0.04 -0.08 -0.04 1.64 1.47 1j1pH1 LEU 11 HB3 -0.01 -0.07 0.11 -0.04 1.64 1.62 1j1pH1 LEU 11 HG -0.01 0.07 -0.19 -0.04 1.64 1.48 1j1pH1 LEU 11 HD13 0.00 0.08 0.03 -0.04 0.93 1.00 1j1pH1 LEU 11 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.77 1j1pH1 VAL 12 H -0.01 0.67 0.29 -0.55 8.24 8.63 1j1pH1 VAL 12 HA -0.03 0.14 0.83 -0.75 4.13 4.32 1j1pH1 VAL 12 HB -0.04 -0.00 -0.05 -0.04 2.12 1.98 1j1pH1 VAL 12 HG13 -0.07 -0.01 -0.29 -0.04 0.97 0.56 1j1pH1 VAL 12 HG23 -0.03 -0.00 -0.33 -0.04 0.95 0.54 1j1pH1 LYS 13 H -0.02 0.09 0.10 -0.55 8.42 8.04 1j1pH1 LYS 13 HA -0.01 0.38 0.73 -0.75 4.32 4.66 1j1pH1 LYS 13 HB2 -0.02 -0.08 0.04 -0.04 1.87 1.77 1j1pH1 LYS 13 HB3 -0.01 0.08 0.05 -0.04 1.79 1.87 1j1pH1 LYS 13 HG2 -0.01 -0.09 -0.07 -0.04 1.46 1.24 1j1pH1 LYS 13 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 1j1pH1 LYS 13 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.68 1j1pH1 LYS 13 HD3 -0.01 0.28 -0.02 -0.04 1.68 1.90 1j1pH1 LYS 13 HE2 -0.01 -0.05 -0.08 -0.04 2.99 2.81 1j1pH1 LYS 13 HE3 -0.01 -0.08 -0.00 -0.04 2.99 2.86 1j1pH1 PRO 14 HA -0.00 0.11 0.24 -0.51 4.44 4.27 1j1pH1 PRO 14 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 1j1pH1 PRO 14 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 1j1pH1 PRO 14 HG2 0.00 -0.02 -0.04 -0.04 2.03 1.94 1j1pH1 PRO 14 HG3 0.01 -0.00 -0.20 -0.04 2.03 1.79 1j1pH1 PRO 14 HD2 -0.00 0.11 0.07 -0.04 3.68 3.82 1j1pH1 PRO 14 HD3 -0.00 0.30 -0.32 -0.04 3.65 3.59 1j1pH1 SER 15 H -0.00 0.86 0.18 -0.55 8.46 8.95 1j1pH1 SER 15 HA -0.01 0.01 0.33 -0.75 4.49 4.06 1j1pH1 SER 15 HB2 -0.01 -0.08 -0.22 -0.04 3.95 3.61 1j1pH1 SER 15 HB3 -0.01 0.29 0.28 -0.04 3.93 4.46 1j1pH1 GLN 16 H -0.02 0.40 -0.45 -0.55 8.47 7.86 1j1pH1 GLN 16 HA -0.03 0.13 0.64 -0.75 4.36 4.35 1j1pH1 GLN 16 HB2 -0.03 -0.05 0.13 -0.04 2.15 2.16 1j1pH1 GLN 16 HB3 -0.02 0.04 -0.00 -0.04 2.02 1.99 1j1pH1 GLN 16 HG2 -0.03 0.33 -0.04 -0.04 2.40 2.62 1j1pH1 GLN 16 HG3 -0.04 -0.00 -0.60 -0.04 2.39 1.70 1j1pH1 GLN 16 HE21 -0.05 -0.03 0.05 -0.04 6.97 6.90 1j1pH1 GLN 16 HE22 -0.06 0.38 -0.08 -0.04 7.69 7.89 1j1pH1 THR 17 H -0.04 0.15 0.16 -0.55 8.28 7.99 1j1pH1 THR 17 HA -0.06 0.26 0.93 -0.75 4.39 4.77 1j1pH1 THR 17 HB -0.06 -0.03 0.11 -0.04 4.32 4.31 1j1pH1 THR 17 HG23 -0.08 0.00 -0.33 -0.04 1.22 0.77 1j1pH1 LEU 18 H -0.09 0.73 0.27 -0.55 8.37 8.74 1j1pH1 LEU 18 HA -0.12 0.08 0.64 -0.75 4.35 4.20 1j1pH1 LEU 18 HB2 -0.12 -0.01 -0.04 -0.04 1.64 1.43 1j1pH1 LEU 18 HB3 -0.16 0.00 0.13 -0.04 1.64 1.58 1j1pH1 LEU 18 HG -0.40 -0.03 -0.33 -0.04 1.64 0.84 1j1pH1 LEU 18 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.56 1j1pH1 LEU 18 HD23 -0.40 -0.00 -0.14 -0.04 0.89 0.30 1j1pH1 SER 19 H -0.15 0.23 0.19 -0.55 8.46 8.18 1j1pH1 SER 19 HA -0.20 0.44 1.16 -0.75 4.49 5.14 1j1pH1 SER 19 HB2 -0.10 -0.04 0.10 -0.04 3.95 3.86 1j1pH1 SER 19 HB3 -0.11 0.01 0.02 -0.04 3.93 3.81 1j1pH1 LEU 20 H -0.28 0.55 0.38 -0.55 8.37 8.47 1j1pH1 LEU 20 HA -0.10 0.28 1.04 -0.75 4.35 4.82 1j1pH1 LEU 20 HB2 -0.74 -0.08 0.00 -0.04 1.64 0.79 1j1pH1 LEU 20 HB3 -0.10 -0.00 0.03 -0.04 1.64 1.53 1j1pH1 LEU 20 HG -0.43 -0.06 -0.41 -0.04 1.64 0.69 1j1pH1 LEU 20 HD13 -0.37 -0.01 -0.13 -0.04 0.93 0.38 1j1pH1 LEU 20 HD23 -0.13 0.06 -0.10 -0.04 0.89 0.67 1j1pH1 THR 21 H 0.09 0.66 0.43 -0.55 8.28 8.90 1j1pH1 THR 21 HA 0.25 0.21 1.07 -0.75 4.39 5.17 1j1pH1 THR 21 HB 0.10 -0.01 0.07 -0.04 4.32 4.44 1j1pH1 THR 21 HG23 0.06 -0.01 -0.18 -0.04 1.22 1.05 1j1pH1 CYS 22 H -0.21 0.65 0.33 -0.55 8.50 8.71 1j1pH1 CYS 22 HA -0.15 0.25 0.92 -0.75 4.58 4.85 1j1pH1 CYS 22 HB2 -0.90 -0.01 -0.10 -0.04 2.97 1.92 1j1pH1 CYS 22 HB3 -1.42 -0.03 0.13 -0.04 2.97 1.61 1j1pH1 SER 23 H -0.11 0.65 0.28 -0.55 8.46 8.73 1j1pH1 SER 23 HA -0.16 0.17 0.94 -0.75 4.49 4.69 1j1pH1 SER 23 HB2 -0.06 -0.03 0.15 -0.04 3.95 3.98 1j1pH1 SER 23 HB3 -0.06 0.08 0.02 -0.04 3.93 3.93 1j1pH1 VAL 24 H -0.19 0.66 0.43 -0.55 8.24 8.59 1j1pH1 VAL 24 HA -0.15 0.27 1.06 -0.75 4.13 4.55 1j1pH1 VAL 24 HB -0.32 0.04 0.12 -0.04 2.12 1.92 1j1pH1 VAL 24 HG13 -0.17 -0.02 -0.21 -0.04 0.97 0.54 1j1pH1 VAL 24 HG23 -0.78 -0.02 -0.18 -0.04 0.95 -0.07 1j1pH1 THR 25 H -0.07 0.64 0.40 -0.55 8.28 8.70 1j1pH1 THR 25 HA -0.04 0.16 1.00 -0.75 4.39 4.75 1j1pH1 THR 25 HB -0.03 -0.00 0.05 -0.04 4.32 4.30 1j1pH1 THR 25 HG23 -0.04 0.01 -0.23 -0.04 1.22 0.93 1j1pH1 GLY 26 H -0.02 0.13 0.11 -0.55 8.43 8.10 1j1pH1 GLY 26 HA2 -0.02 0.04 0.36 -0.51 4.01 3.89 1j1pH1 GLY 26 HA3 -0.04 0.42 0.85 -0.51 4.01 4.73 1j1pH1 ASP 27 H -0.01 0.28 -0.18 -0.55 8.40 7.94 1j1pH1 ASP 27 HA 0.02 0.07 0.43 -0.75 4.63 4.40 1j1pH1 ASP 27 HB2 0.02 0.18 -0.31 -0.04 2.71 2.55 1j1pH1 ASP 27 HB3 0.08 -0.03 -0.24 -0.04 2.70 2.48 1j1pH1 SER 28 H 0.06 0.14 0.10 -0.55 8.46 8.21 1j1pH1 SER 28 HA 0.03 0.17 0.55 -0.75 4.49 4.49 1j1pH1 SER 28 HB2 0.04 0.10 0.10 -0.04 3.95 4.15 1j1pH1 SER 28 HB3 0.07 0.03 0.09 -0.04 3.93 4.08 1j1pH1 ILE 29 H 0.02 0.21 0.18 -0.55 8.25 8.11 1j1pH1 ILE 29 HA 0.36 0.13 0.32 -0.75 4.18 4.23 1j1pH1 ILE 29 HB -0.19 0.03 -0.04 -0.04 1.89 1.65 1j1pH1 ILE 29 HG12 -0.02 -0.02 0.13 -0.04 1.49 1.54 1j1pH1 ILE 29 HG13 0.06 0.02 -0.19 -0.04 1.21 1.06 1j1pH1 ILE 29 HG23 -0.54 0.03 -0.15 -0.04 0.93 0.23 1j1pH1 ILE 29 HD13 -0.06 -0.03 -0.23 -0.04 0.88 0.53 1j1pH1 THR 30 H 0.14 -0.01 -0.42 -0.55 8.28 7.44 1j1pH1 THR 30 HA 0.19 0.17 0.46 -0.75 4.39 4.45 1j1pH1 THR 30 HB 0.11 0.06 0.12 -0.04 4.32 4.56 1j1pH1 THR 30 HG23 0.08 -0.01 0.01 -0.04 1.22 1.26 1j1pH1 SER 31 H 0.23 0.39 -0.60 -0.55 8.46 7.93 1j1pH1 SER 31 HA 0.07 0.21 0.88 -0.75 4.49 4.89 1j1pH1 SER 31 HB2 0.12 0.13 0.05 -0.04 3.95 4.20 1j1pH1 SER 31 HB3 0.05 -0.02 0.17 -0.04 3.93 4.09 1j1pH1 ASP 32 H 0.17 0.44 -0.24 -0.55 8.40 8.22 1j1pH1 ASP 32 HA -0.22 0.06 0.47 -0.75 4.63 4.20 1j1pH1 ASP 32 HB2 -0.19 0.04 -0.43 -0.04 2.71 2.09 1j1pH1 ASP 32 HB3 -1.45 0.04 -0.13 -0.04 2.70 1.12 1j1pH1 TYR 33 H -0.44 0.08 0.24 -0.55 8.29 7.62 1j1pH1 TYR 33 HA -0.23 0.26 0.90 -0.75 4.56 4.73 1j1pH1 TYR 33 HB2 -0.28 -0.14 0.15 -0.04 3.06 2.75 1j1pH1 TYR 33 HB3 -0.18 0.10 -0.02 -0.04 2.98 2.83 1j1pH1 TYR 33 HD2 -0.89 0.05 -0.28 -0.04 7.15 5.99 1j1pH1 TYR 33 HE2 -0.44 0.06 -0.03 -0.04 6.85 6.41 1j1pH1 TRP 34 H 0.06 0.66 0.34 -0.55 7.97 8.48 1j1pH1 TRP 34 HA -0.18 0.12 1.12 -0.75 4.62 4.93 1j1pH1 TRP 34 HB2 -0.88 0.00 0.06 -0.04 3.23 2.38 1j1pH1 TRP 34 HB3 -2.08 0.05 -0.04 -0.04 3.23 1.13 1j1pH1 TRP 34 HD1 -0.18 0.06 -0.11 -0.04 7.22 6.94 1j1pH1 TRP 34 HE1 -0.03 0.48 0.06 -0.04 10.20 10.67 1j1pH1 TRP 34 HE3 -0.11 0.04 -0.21 -0.04 7.59 7.28 1j1pH1 TRP 34 HZ2 0.00 0.06 -0.22 -0.04 7.44 7.23 1j1pH1 TRP 34 HZ3 0.05 -0.03 -0.18 -0.04 7.13 6.93 1j1pH1 TRP 34 HH2 0.01 0.02 -0.18 -0.04 7.19 6.99 1j1pH1 SER 35 H 0.06 0.65 0.35 -0.55 8.46 8.98 1j1pH1 SER 35 HA 0.30 0.24 1.25 -0.75 4.49 5.53 1j1pH1 SER 35 HB2 -0.15 0.03 -0.12 -0.04 3.95 3.66 1j1pH1 SER 35 HB3 0.04 0.05 0.07 -0.04 3.93 4.05 1j1pH1 TRP 36 H 0.28 0.55 0.38 -0.55 7.97 8.63 1j1pH1 TRP 36 HA 0.10 0.29 0.99 -0.75 4.62 5.25 1j1pH1 TRP 36 HB2 0.19 -0.05 0.08 -0.04 3.23 3.40 1j1pH1 TRP 36 HB3 0.16 0.02 -0.03 -0.04 3.23 3.34 1j1pH1 TRP 36 HD1 0.32 -0.02 -0.22 -0.04 7.22 7.26 1j1pH1 TRP 36 HE1 0.26 0.09 -0.45 -0.04 10.20 10.05 1j1pH1 TRP 36 HE3 0.15 0.12 -0.18 -0.04 7.59 7.64 1j1pH1 TRP 36 HZ2 -0.31 0.06 -0.30 -0.04 7.44 6.84 1j1pH1 TRP 36 HZ3 0.02 -0.03 -0.31 -0.04 7.13 6.77 1j1pH1 TRP 36 HH2 -0.14 0.03 -0.47 -0.04 7.19 6.56 1j1pH1 ILE 37 H 0.29 0.75 0.38 -0.55 8.25 9.12 1j1pH1 ILE 37 HA 0.01 0.07 1.06 -0.75 4.18 4.57 1j1pH1 ILE 37 HB 0.21 -0.02 -0.03 -0.04 1.89 2.01 1j1pH1 ILE 37 HG12 -0.23 0.03 -0.13 -0.04 1.49 1.11 1j1pH1 ILE 37 HG13 -0.77 -0.02 -0.05 -0.04 1.21 0.33 1j1pH1 ILE 37 HG23 0.13 0.02 -0.17 -0.04 0.93 0.88 1j1pH1 ILE 37 HD13 -0.61 -0.05 -0.42 -0.04 0.88 -0.23 1j1pH1 ARG 38 H -0.02 0.57 0.37 -0.55 8.46 8.83 1j1pH1 ARG 38 HA -0.04 0.30 1.09 -0.75 4.34 4.93 1j1pH1 ARG 38 HB2 -0.90 0.06 -0.10 -0.04 1.90 0.91 1j1pH1 ARG 38 HB3 -0.67 -0.05 -0.15 -0.04 1.80 0.88 1j1pH1 ARG 38 HG2 -0.21 -0.04 -0.02 -0.04 1.67 1.35 1j1pH1 ARG 38 HG3 -0.79 -0.01 -0.16 -0.04 1.67 0.68 1j1pH1 ARG 38 HD2 -0.64 0.10 -0.21 -0.04 3.22 2.43 1j1pH1 ARG 38 HD3 -0.32 -0.03 -0.15 -0.04 3.22 2.67 1j1pH1 LYS 39 H -0.17 0.63 0.31 -0.55 8.42 8.64 1j1pH1 LYS 39 HA -0.11 0.29 1.06 -0.75 4.32 4.81 1j1pH1 LYS 39 HB2 0.17 -0.03 -0.08 -0.04 1.87 1.89 1j1pH1 LYS 39 HB3 0.13 -0.07 0.15 -0.04 1.79 1.96 1j1pH1 LYS 39 HG2 0.05 0.12 -0.24 -0.04 1.46 1.34 1j1pH1 LYS 39 HG3 0.04 -0.01 -0.21 -0.04 1.46 1.23 1j1pH1 LYS 39 HD2 0.05 0.01 -0.10 -0.04 1.69 1.62 1j1pH1 LYS 39 HD3 0.10 -0.02 -0.07 -0.04 1.68 1.65 1j1pH1 LYS 39 HE2 0.04 -0.09 -0.02 -0.04 2.99 2.88 1j1pH1 LYS 39 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.88 1j1pH1 PHE 40 H -0.01 0.68 0.27 -0.55 8.34 8.72 1j1pH1 PHE 40 HA -0.00 0.19 0.71 -0.75 4.62 4.77 1j1pH1 PHE 40 HB2 0.02 -0.06 0.06 -0.04 3.15 3.13 1j1pH1 PHE 40 HB3 0.01 0.08 0.14 -0.04 3.06 3.25 1j1pH1 PHE 40 HD2 0.01 0.14 -0.04 -0.04 7.28 7.35 1j1pH1 PHE 40 HE2 0.02 0.01 -0.09 -0.04 7.38 7.27 1j1pH1 PHE 40 HZ 0.02 -0.06 -0.10 -0.04 7.32 7.14 1j1pH1 PRO 41 HA 0.07 -0.03 0.48 -0.51 4.44 4.45 1j1pH1 PRO 41 HB2 0.07 0.03 0.07 -0.04 2.28 2.40 1j1pH1 PRO 41 HB3 0.05 -0.00 0.10 -0.04 2.02 2.13 1j1pH1 PRO 41 HG2 0.08 0.04 0.08 -0.04 2.03 2.19 1j1pH1 PRO 41 HG3 0.08 0.01 0.05 -0.04 2.03 2.13 1j1pH1 PRO 41 HD2 0.18 0.12 0.23 -0.04 3.68 4.17 1j1pH1 PRO 41 HD3 0.19 0.27 0.24 -0.04 3.65 4.31 1j1pH1 GLY 42 H 0.05 0.07 0.21 -0.55 8.43 8.21 1j1pH1 GLY 42 HA2 0.04 -0.00 0.30 -0.51 4.01 3.83 1j1pH1 GLY 42 HA3 0.05 0.20 0.71 -0.51 4.01 4.46 1j1pH1 ASN 43 H 0.06 0.07 0.05 -0.55 8.53 8.16 1j1pH1 ASN 43 HA 0.04 0.01 0.26 -0.75 4.76 4.32 1j1pH1 ASN 43 HB2 0.02 0.19 -0.10 -0.04 2.88 2.95 1j1pH1 ASN 43 HB3 0.02 -0.02 0.20 -0.04 2.79 2.95 1j1pH1 ASN 43 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1j1pH1 ASN 43 HD22 0.01 0.06 -0.16 -0.04 7.74 7.61 1j1pH1 ARG 44 H 0.12 0.30 -0.27 -0.55 8.46 8.05 1j1pH1 ARG 44 HA 0.09 0.16 0.90 -0.75 4.34 4.74 1j1pH1 ARG 44 HB2 0.11 0.08 -0.12 -0.04 1.90 1.93 1j1pH1 ARG 44 HB3 0.28 -0.05 0.03 -0.04 1.80 2.03 1j1pH1 ARG 44 HG2 0.32 -0.03 -0.23 -0.04 1.67 1.69 1j1pH1 ARG 44 HG3 0.13 0.03 -0.01 -0.04 1.67 1.77 1j1pH1 ARG 44 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.16 1j1pH1 ARG 44 HD3 0.05 0.01 -0.03 -0.04 3.22 3.20 1j1pH1 LEU 45 H 0.08 0.19 0.13 -0.55 8.37 8.22 1j1pH1 LEU 45 HA 0.02 0.27 0.95 -0.75 4.35 4.84 1j1pH1 LEU 45 HB2 0.05 -0.02 0.07 -0.04 1.64 1.71 1j1pH1 LEU 45 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.58 1j1pH1 LEU 45 HG 0.00 -0.02 -0.19 -0.04 1.64 1.39 1j1pH1 LEU 45 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.78 1j1pH1 LEU 45 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.67 1j1pH1 GLU 46 H 0.00 0.65 0.34 -0.55 8.60 9.04 1j1pH1 GLU 46 HA 0.17 0.14 0.88 -0.75 4.29 4.72 1j1pH1 GLU 46 HB2 0.34 0.05 -0.16 -0.04 2.09 2.29 1j1pH1 GLU 46 HB3 0.04 -0.00 0.05 -0.04 1.99 2.04 1j1pH1 GLU 46 HG2 0.19 0.00 -0.49 -0.04 2.34 1.99 1j1pH1 GLU 46 HG3 0.20 -0.01 -0.03 -0.04 2.34 2.46 1j1pH1 TYR 47 H 0.27 0.19 0.11 -0.55 8.29 8.30 1j1pH1 TYR 47 HA 0.15 0.08 0.73 -0.75 4.56 4.77 1j1pH1 TYR 47 HB2 0.09 0.01 0.09 -0.04 3.06 3.21 1j1pH1 TYR 47 HB3 0.13 -0.01 0.11 -0.04 2.98 3.17 1j1pH1 TYR 47 HD2 0.14 -0.02 -0.17 -0.04 7.15 7.06 1j1pH1 TYR 47 HE2 0.10 0.02 -0.17 -0.04 6.85 6.76 1j1pH1 MET 48 H 0.12 0.47 0.42 -0.55 8.47 8.93 1j1pH1 MET 48 HA 0.24 0.04 0.58 -0.75 4.52 4.62 1j1pH1 MET 48 HB2 0.31 0.12 0.06 -0.04 2.15 2.60 1j1pH1 MET 48 HB3 0.22 -0.05 -0.03 -0.04 2.03 2.14 1j1pH1 MET 48 HG2 0.13 -0.01 -0.12 -0.04 2.63 2.59 1j1pH1 MET 48 HG3 0.11 0.02 -0.08 -0.04 2.56 2.58 1j1pH1 MET 48 HE3 0.16 0.00 -0.12 -0.04 2.10 2.10 1j1pH1 GLY 49 H 0.42 0.35 0.28 -0.55 8.43 8.93 1j1pH1 GLY 49 HA2 0.47 0.05 0.35 -0.51 4.01 4.37 1j1pH1 GLY 49 HA3 0.48 0.12 0.73 -0.51 4.01 4.83 1j1pH1 TYR 50 H 0.14 0.48 0.40 -0.55 8.29 8.76 1j1pH1 TYR 50 HA 0.32 0.26 0.83 -0.75 4.56 5.22 1j1pH1 TYR 50 HB2 0.30 0.02 -0.14 -0.04 3.06 3.20 1j1pH1 TYR 50 HB3 0.46 -0.00 -0.23 -0.04 2.98 3.17 1j1pH1 TYR 50 HD2 0.20 -0.00 -0.35 -0.04 7.15 6.96 1j1pH1 TYR 50 HE2 -0.04 -0.02 -0.12 -0.04 6.85 6.63 1j1pH1 VAL 51 H 0.30 0.63 0.36 -0.55 8.24 8.98 1j1pH1 VAL 51 HA -0.02 0.29 1.00 -0.75 4.13 4.65 1j1pH1 VAL 51 HB 0.16 0.02 -0.07 -0.04 2.12 2.20 1j1pH1 VAL 51 HG13 0.17 0.01 0.03 -0.04 0.97 1.14 1j1pH1 VAL 51 HG23 0.04 0.05 -0.14 -0.04 0.95 0.86 1j1pH1 SER 52 H -0.12 0.59 0.20 -0.55 8.46 8.58 1j1pH1 SER 52 HA -0.52 0.14 0.92 -0.75 4.49 4.27 1j1pH1 SER 52 HB2 -1.18 -0.08 0.14 -0.04 3.95 2.79 1j1pH1 SER 52 HB3 -0.66 0.05 0.00 -0.04 3.93 3.28 1j1pH1 TYR 53 H -0.23 0.13 0.10 -0.55 8.29 7.74 1j1pH1 TYR 53 HA -0.00 0.17 0.31 -0.75 4.56 4.29 1j1pH1 TYR 53 HB2 0.04 0.13 0.10 -0.04 3.06 3.29 1j1pH1 TYR 53 HB3 0.12 -0.02 0.08 -0.04 2.98 3.12 1j1pH1 TYR 53 HD2 -0.05 -0.02 -0.02 -0.04 7.15 7.02 1j1pH1 TYR 53 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1j1pH1 SER 54 H -0.64 -0.00 -0.26 -0.55 8.46 7.01 1j1pH1 SER 54 HA -0.54 0.17 0.56 -0.75 4.49 3.93 1j1pH1 SER 54 HB2 -0.35 0.06 0.12 -0.04 3.95 3.74 1j1pH1 SER 54 HB3 -0.82 -0.00 0.07 -0.04 3.93 3.14 1j1pH1 GLY 55 H -0.19 0.54 -0.24 -0.55 8.43 7.99 1j1pH1 GLY 55 HA2 -0.05 0.04 0.28 -0.51 4.01 3.76 1j1pH1 GLY 55 HA3 -0.08 0.16 0.76 -0.51 4.01 4.33 1j1pH1 SER 56 H -0.20 -0.10 -0.21 -0.55 8.46 7.41 1j1pH1 SER 56 HA -0.20 0.11 0.48 -0.75 4.49 4.13 1j1pH1 SER 56 HB2 -0.30 0.10 0.04 -0.04 3.95 3.75 1j1pH1 SER 56 HB3 -0.18 0.03 0.04 -0.04 3.93 3.78 1j1pH1 THR 57 H -0.38 0.18 0.27 -0.55 8.28 7.80 1j1pH1 THR 57 HA -0.35 0.30 1.22 -0.75 4.39 4.80 1j1pH1 THR 57 HB -0.90 -0.01 0.03 -0.04 4.32 3.41 1j1pH1 THR 57 HG23 -0.04 0.04 -0.03 -0.04 1.22 1.15 1j1pH1 TYR 58 H -0.46 0.58 0.32 -0.55 8.29 8.18 1j1pH1 TYR 58 HA -0.30 0.13 0.83 -0.75 4.56 4.46 1j1pH1 TYR 58 HB2 -0.96 -0.05 0.13 -0.04 3.06 2.14 1j1pH1 TYR 58 HB3 -0.18 0.03 -0.00 -0.04 2.98 2.79 1j1pH1 TYR 58 HD2 -0.45 -0.00 -0.10 -0.04 7.15 6.56 1j1pH1 TYR 58 HE2 -0.06 -0.03 -0.07 -0.04 6.85 6.65 1j1pH1 TYR 59 H -0.01 0.22 0.14 -0.55 8.29 8.09 1j1pH1 TYR 59 HA 0.14 0.26 1.11 -0.75 4.56 5.33 1j1pH1 TYR 59 HB2 0.05 -0.03 0.02 -0.04 3.06 3.06 1j1pH1 TYR 59 HB3 0.08 0.03 0.02 -0.04 2.98 3.08 1j1pH1 TYR 59 HD2 0.07 0.04 -0.06 -0.04 7.15 7.16 1j1pH1 TYR 59 HE2 0.06 -0.00 -0.08 -0.04 6.85 6.79 1j1pH1 ASN 60 H 0.29 0.68 0.31 -0.55 8.53 9.27 1j1pH1 ASN 60 HA 0.18 0.11 0.52 -0.75 4.76 4.81 1j1pH1 ASN 60 HB2 0.24 0.31 0.25 -0.04 2.88 3.64 1j1pH1 ASN 60 HB3 0.19 -0.11 0.23 -0.04 2.79 3.05 1j1pH1 ASN 60 HD21 0.15 -0.06 0.06 -0.04 7.03 7.14 1j1pH1 ASN 60 HD22 0.22 0.49 0.15 -0.04 7.74 8.56 1j1pH1 PRO 61 HA 0.09 0.04 0.42 -0.51 4.44 4.48 1j1pH1 PRO 61 HB2 0.07 0.03 0.05 -0.04 2.28 2.38 1j1pH1 PRO 61 HB3 0.07 0.04 0.13 -0.04 2.02 2.21 1j1pH1 PRO 61 HG2 0.08 0.04 0.12 -0.04 2.03 2.22 1j1pH1 PRO 61 HG3 0.09 0.08 0.14 -0.04 2.03 2.29 1j1pH1 PRO 61 HD2 0.11 0.07 0.25 -0.04 3.68 4.06 1j1pH1 PRO 61 HD3 0.13 0.28 0.36 -0.04 3.65 4.38 1j1pH1 SER 62 H 0.10 0.09 -0.46 -0.55 8.46 7.65 1j1pH1 SER 62 HA 0.06 0.09 0.37 -0.75 4.49 4.26 1j1pH1 SER 62 HB2 0.08 0.04 0.04 -0.04 3.95 4.08 1j1pH1 SER 62 HB3 0.09 -0.01 0.06 -0.04 3.93 4.03 1j1pH1 LEU 63 H 0.10 0.52 -0.32 -0.55 8.37 8.11 1j1pH1 LEU 63 HA 0.07 0.17 0.49 -0.75 4.35 4.33 1j1pH1 LEU 63 HB2 0.06 0.03 0.07 -0.04 1.64 1.75 1j1pH1 LEU 63 HB3 0.03 -0.06 0.10 -0.04 1.64 1.67 1j1pH1 LEU 63 HG 0.13 -0.05 0.01 -0.04 1.64 1.70 1j1pH1 LEU 63 HD13 0.12 -0.01 0.06 -0.04 0.93 1.06 1j1pH1 LEU 63 HD23 0.13 0.02 -0.12 -0.04 0.89 0.88 1j1pH1 LYS 64 H 0.05 0.47 -0.49 -0.55 8.42 7.90 1j1pH1 LYS 64 HA 0.04 0.07 0.29 -0.75 4.32 3.96 1j1pH1 LYS 64 HB2 0.02 0.11 -0.10 -0.04 1.87 1.86 1j1pH1 LYS 64 HB3 0.02 -0.03 0.14 -0.04 1.79 1.88 1j1pH1 LYS 64 HG2 0.03 0.14 -0.23 -0.04 1.46 1.36 1j1pH1 LYS 64 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.35 1j1pH1 LYS 64 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 1j1pH1 LYS 64 HD3 0.03 0.17 0.08 -0.04 1.68 1.92 1j1pH1 LYS 64 HE2 0.03 0.07 0.02 -0.04 2.99 3.06 1j1pH1 LYS 64 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1j1pH1 SER 65 H 0.04 0.04 -0.32 -0.55 8.46 7.66 1j1pH1 SER 65 HA -0.01 -0.04 0.26 -0.75 4.49 3.95 1j1pH1 SER 65 HB2 0.03 -0.07 -0.19 -0.04 3.95 3.68 1j1pH1 SER 65 HB3 0.01 0.20 0.06 -0.04 3.93 4.16 1j1pH1 ARG 66 H -0.03 0.27 -0.20 -0.55 8.46 7.94 1j1pH1 ARG 66 HA -0.04 0.16 0.74 -0.75 4.34 4.44 1j1pH1 ARG 66 HB2 -0.02 0.01 0.04 -0.04 1.90 1.89 1j1pH1 ARG 66 HB3 -0.03 -0.05 0.15 -0.04 1.80 1.83 1j1pH1 ARG 66 HG2 -0.01 -0.07 -0.09 -0.04 1.67 1.46 1j1pH1 ARG 66 HG3 -0.00 0.16 -0.12 -0.04 1.67 1.67 1j1pH1 ARG 66 HD2 -0.00 0.28 -0.04 -0.04 3.22 3.41 1j1pH1 ARG 66 HD3 0.00 -0.08 -0.05 -0.04 3.22 3.05 1j1pH1 ILE 67 H -0.18 -0.02 -0.13 -0.55 8.25 7.37 1j1pH1 ILE 67 HA -0.17 0.42 1.12 -0.75 4.18 4.80 1j1pH1 ILE 67 HB -0.11 0.00 -0.00 -0.04 1.89 1.74 1j1pH1 ILE 67 HG12 -0.45 -0.06 -0.46 -0.04 1.49 0.48 1j1pH1 ILE 67 HG13 -0.15 0.11 0.01 -0.04 1.21 1.13 1j1pH1 ILE 67 HG23 -0.46 -0.03 0.00 -0.04 0.93 0.40 1j1pH1 ILE 67 HD13 0.11 -0.00 -0.15 -0.04 0.88 0.80 1j1pH1 SER 68 H -0.17 0.61 0.34 -0.55 8.46 8.69 1j1pH1 SER 68 HA -0.13 0.13 0.74 -0.75 4.49 4.47 1j1pH1 SER 68 HB2 -0.05 0.07 -0.15 -0.04 3.95 3.78 1j1pH1 SER 68 HB3 -0.04 -0.05 0.04 -0.04 3.93 3.84 1j1pH1 ILE 69 H 0.38 0.25 0.08 -0.55 8.25 8.41 1j1pH1 ILE 69 HA 0.30 0.43 1.02 -0.75 4.18 5.17 1j1pH1 ILE 69 HB 0.47 -0.05 0.02 -0.04 1.89 2.29 1j1pH1 ILE 69 HG12 0.48 0.10 -0.05 -0.04 1.49 1.98 1j1pH1 ILE 69 HG13 0.39 -0.11 -0.39 -0.04 1.21 1.06 1j1pH1 ILE 69 HG23 0.54 0.03 -0.15 -0.04 0.93 1.30 1j1pH1 ILE 69 HD13 0.60 -0.00 -0.28 -0.04 0.88 1.16 1j1pH1 THR 70 H 0.35 0.29 0.18 -0.55 8.28 8.55 1j1pH1 THR 70 HA 0.20 0.24 0.92 -0.75 4.39 4.99 1j1pH1 THR 70 HB 0.19 0.02 0.10 -0.04 4.32 4.59 1j1pH1 THR 70 HG23 0.12 0.00 -0.24 -0.04 1.22 1.07 1j1pH1 ARG 71 H 0.17 0.24 0.21 -0.55 8.46 8.54 1j1pH1 ARG 71 HA 0.09 0.21 1.11 -0.75 4.34 4.98 1j1pH1 ARG 71 HB2 0.09 -0.01 -0.00 -0.04 1.90 1.94 1j1pH1 ARG 71 HB3 0.05 -0.02 0.00 -0.04 1.80 1.79 1j1pH1 ARG 71 HG2 0.08 0.04 -0.12 -0.04 1.67 1.63 1j1pH1 ARG 71 HG3 0.15 -0.07 -0.42 -0.04 1.67 1.29 1j1pH1 ARG 71 HD2 0.13 -0.01 -0.13 -0.04 3.22 3.16 1j1pH1 ARG 71 HD3 0.16 0.05 -0.14 -0.04 3.22 3.25 1j1pH1 ASP 72 H 0.01 0.75 0.23 -0.55 8.40 8.84 1j1pH1 ASP 72 HA 0.11 0.14 0.81 -0.75 4.63 4.93 1j1pH1 ASP 72 HB2 0.38 0.09 -0.14 -0.04 2.71 3.00 1j1pH1 ASP 72 HB3 0.17 0.01 0.12 -0.04 2.70 2.96 1j1pH1 THR 73 H 0.05 0.24 0.09 -0.55 8.28 8.11 1j1pH1 THR 73 HA 0.01 0.05 0.50 -0.75 4.39 4.20 1j1pH1 THR 73 HB 0.03 0.00 0.14 -0.04 4.32 4.46 1j1pH1 THR 73 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1j1pH1 SER 74 H 0.03 0.10 -0.02 -0.55 8.46 8.02 1j1pH1 SER 74 HA 0.02 0.10 0.36 -0.75 4.49 4.21 1j1pH1 SER 74 HB2 0.02 0.07 0.06 -0.04 3.95 4.05 1j1pH1 SER 74 HB3 0.02 -0.01 0.11 -0.04 3.93 4.02 1j1pH1 LYS 75 H 0.03 0.04 -0.52 -0.55 8.42 7.42 1j1pH1 LYS 75 HA 0.01 0.23 0.85 -0.75 4.32 4.66 1j1pH1 LYS 75 HB2 0.08 -0.04 -0.01 -0.04 1.87 1.86 1j1pH1 LYS 75 HB3 0.04 0.03 0.04 -0.04 1.79 1.86 1j1pH1 LYS 75 HG2 0.03 0.08 -0.07 -0.04 1.46 1.45 1j1pH1 LYS 75 HG3 0.05 -0.09 -0.16 -0.04 1.46 1.22 1j1pH1 LYS 75 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 1j1pH1 LYS 75 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1j1pH1 LYS 75 HE2 0.18 -0.02 -0.07 -0.04 2.99 3.04 1j1pH1 LYS 75 HE3 0.09 0.02 -0.07 -0.04 2.99 2.98 1j1pH1 ASN 76 H -0.01 0.25 -0.15 -0.55 8.53 8.07 1j1pH1 ASN 76 HA -0.07 -0.13 0.46 -0.75 4.76 4.26 1j1pH1 ASN 76 HB2 -0.03 -0.01 -0.14 -0.04 2.88 2.66 1j1pH1 ASN 76 HB3 -0.07 0.18 0.37 -0.04 2.79 3.23 1j1pH1 ASN 76 HD21 -0.05 0.39 0.14 -0.04 7.03 7.47 1j1pH1 ASN 76 HD22 -0.08 0.56 0.20 -0.04 7.74 8.37 1j1pH1 GLN 77 H -0.10 0.38 0.11 -0.55 8.47 8.31 1j1pH1 GLN 77 HA -0.25 0.27 1.02 -0.75 4.36 4.64 1j1pH1 GLN 77 HB2 -0.15 -0.14 -0.08 -0.04 2.15 1.75 1j1pH1 GLN 77 HB3 -0.38 0.03 0.00 -0.04 2.02 1.63 1j1pH1 GLN 77 HG2 -0.10 -0.03 -0.03 -0.04 2.40 2.19 1j1pH1 GLN 77 HG3 -0.06 0.35 -0.44 -0.04 2.39 2.20 1j1pH1 GLN 77 HE21 0.05 -0.04 -0.07 -0.04 6.97 6.87 1j1pH1 GLN 77 HE22 -0.00 0.04 -0.05 -0.04 7.69 7.63 1j1pH1 TYR 78 H -0.44 0.53 0.39 -0.55 8.29 8.21 1j1pH1 TYR 78 HA -0.42 0.09 0.94 -0.75 4.56 4.42 1j1pH1 TYR 78 HB2 0.02 0.17 0.18 -0.04 3.06 3.40 1j1pH1 TYR 78 HB3 -0.25 -0.07 -0.02 -0.04 2.98 2.60 1j1pH1 TYR 78 HD2 -0.20 0.04 -0.15 -0.04 7.15 6.80 1j1pH1 TYR 78 HE2 -0.71 0.04 -0.24 -0.04 6.85 5.90 1j1pH1 TYR 79 H 0.31 0.69 0.36 -0.55 8.29 9.09 1j1pH1 TYR 79 HA 0.27 0.25 1.19 -0.75 4.56 5.52 1j1pH1 TYR 79 HB2 0.08 -0.10 -0.09 -0.04 3.06 2.91 1j1pH1 TYR 79 HB3 0.01 0.13 0.07 -0.04 2.98 3.15 1j1pH1 TYR 79 HD2 0.06 0.03 -0.22 -0.04 7.15 6.98 1j1pH1 TYR 79 HE2 0.03 -0.01 -0.27 -0.04 6.85 6.56 1j1pH1 LEU 80 H -0.10 0.60 0.34 -0.55 8.37 8.66 1j1pH1 LEU 80 HA -0.24 0.27 1.01 -0.75 4.35 4.64 1j1pH1 LEU 80 HB2 -2.67 -0.00 -0.10 -0.04 1.64 -1.18 1j1pH1 LEU 80 HB3 -1.43 -0.07 0.08 -0.04 1.64 0.19 1j1pH1 LEU 80 HG -0.46 0.04 -0.46 -0.04 1.64 0.71 1j1pH1 LEU 80 HD13 -0.28 0.01 -0.08 -0.04 0.93 0.54 1j1pH1 LEU 80 HD23 -0.53 -0.01 -0.17 -0.04 0.89 0.14 1j1pH1 ASP 81 H -0.13 0.64 0.36 -0.55 8.40 8.72 1j1pH1 ASP 81 HA -0.15 0.32 1.02 -0.75 4.63 5.06 1j1pH1 ASP 81 HB2 -0.07 -0.05 0.12 -0.04 2.71 2.67 1j1pH1 ASP 81 HB3 -0.08 0.01 -0.05 -0.04 2.70 2.53 1j1pH1 LEU 82 H -0.13 0.66 0.22 -0.55 8.37 8.57 1j1pH1 LEU 82 HA -0.09 0.26 0.89 -0.75 4.35 4.65 1j1pH1 LEU 82 HB2 -0.10 -0.04 -0.15 -0.04 1.64 1.31 1j1pH1 LEU 82 HB3 -0.10 -0.08 0.13 -0.04 1.64 1.56 1j1pH1 LEU 82 HG -0.00 0.11 -0.21 -0.04 1.64 1.49 1j1pH1 LEU 82 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 1j1pH1 LEU 82 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 1j1pH1 ASN 83 H -0.06 0.73 0.23 -0.55 8.53 8.88 1j1pH1 ASN 83 HA -0.05 0.00 0.64 -0.75 4.76 4.60 1j1pH1 ASN 83 HB2 -0.04 0.06 0.10 -0.04 2.88 2.96 1j1pH1 ASN 83 HB3 -0.03 -0.03 0.06 -0.04 2.79 2.74 1j1pH1 ASN 83 HD21 -0.05 -0.06 -0.11 -0.04 7.03 6.78 1j1pH1 ASN 83 HD22 -0.05 0.06 -0.03 -0.04 7.74 7.69 1j1pH1 SER 84 H -0.03 0.11 -0.05 -0.55 8.46 7.95 1j1pH1 SER 84 HA -0.01 0.09 0.20 -0.75 4.49 4.02 1j1pH1 SER 84 HB2 -0.01 0.09 -0.11 -0.04 3.95 3.88 1j1pH1 SER 84 HB3 -0.01 -0.04 0.15 -0.04 3.93 3.99 1j1pH1 VAL 85 H -0.02 0.47 -0.11 -0.55 8.24 8.03 1j1pH1 VAL 85 HA 0.02 0.13 0.33 -0.75 4.13 3.85 1j1pH1 VAL 85 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 1j1pH1 VAL 85 HG13 -0.02 0.04 -0.09 -0.04 0.97 0.86 1j1pH1 VAL 85 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.70 1j1pH1 THR 86 H 0.04 0.20 0.19 -0.55 8.28 8.16 1j1pH1 THR 86 HA 0.01 0.16 0.76 -0.75 4.39 4.57 1j1pH1 THR 86 HB 0.01 -0.04 0.18 -0.04 4.32 4.43 1j1pH1 THR 86 HG23 0.01 0.07 -0.12 -0.04 1.22 1.14 1j1pH1 THR 87 H 0.02 0.20 0.15 -0.55 8.28 8.10 1j1pH1 THR 87 HA 0.04 0.19 0.45 -0.75 4.39 4.31 1j1pH1 THR 87 HB 0.02 0.05 0.15 -0.04 4.32 4.51 1j1pH1 THR 87 HG23 0.01 0.06 0.11 -0.04 1.22 1.37 1j1pH1 GLU 88 H 0.02 -0.00 -0.46 -0.55 8.60 7.61 1j1pH1 GLU 88 HA -0.00 0.14 0.49 -0.75 4.29 4.17 1j1pH1 GLU 88 HB2 0.00 -0.04 0.00 -0.04 2.09 2.01 1j1pH1 GLU 88 HB3 -0.05 0.07 0.05 -0.04 1.99 2.02 1j1pH1 GLU 88 HG2 -0.02 -0.09 0.00 -0.04 2.34 2.20 1j1pH1 GLU 88 HG3 -0.04 0.03 0.01 -0.04 2.34 2.31 1j1pH1 ASP 89 H 0.09 0.54 -0.36 -0.55 8.40 8.12 1j1pH1 ASP 89 HA 0.29 0.18 0.68 -0.75 4.63 5.03 1j1pH1 ASP 89 HB2 0.10 0.06 0.05 -0.04 2.71 2.88 1j1pH1 ASP 89 HB3 0.19 -0.00 0.05 -0.04 2.70 2.90 1j1pH1 THR 90 H 0.14 0.28 -0.27 -0.55 8.28 7.88 1j1pH1 THR 90 HA 0.14 0.19 0.65 -0.75 4.39 4.62 1j1pH1 THR 90 HB 0.10 0.09 0.24 -0.04 4.32 4.72 1j1pH1 THR 90 HG23 0.08 -0.00 -0.02 -0.04 1.22 1.23 1j1pH1 ALA 91 H 0.18 0.54 0.43 -0.55 8.40 9.00 1j1pH1 ALA 91 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1j1pH1 ALA 91 HB3 -0.38 0.06 -0.27 -0.04 1.41 0.78 1j1pH1 THR 92 H -0.14 0.64 0.30 -0.55 8.28 8.53 1j1pH1 THR 92 HA -0.04 0.13 0.70 -0.75 4.39 4.43 1j1pH1 THR 92 HB -0.07 -0.04 0.17 -0.04 4.32 4.34 1j1pH1 THR 92 HG23 -0.44 -0.01 -0.25 -0.04 1.22 0.48 1j1pH1 TYR 93 H 0.13 0.77 0.31 -0.55 8.29 8.96 1j1pH1 TYR 93 HA 0.03 0.20 1.04 -0.75 4.56 5.08 1j1pH1 TYR 93 HB2 -0.00 0.05 0.13 -0.04 3.06 3.20 1j1pH1 TYR 93 HB3 0.14 -0.03 -0.06 -0.04 2.98 3.00 1j1pH1 TYR 93 HD2 -0.06 0.05 -0.07 -0.04 7.15 7.03 1j1pH1 TYR 93 HE2 -0.05 0.04 -0.05 -0.04 6.85 6.74 1j1pH1 TYR 94 H 0.42 0.87 0.44 -0.55 8.29 9.47 1j1pH1 TYR 94 HA 0.24 0.06 1.05 -0.75 4.56 5.16 1j1pH1 TYR 94 HB2 0.36 -0.03 -0.05 -0.04 3.06 3.30 1j1pH1 TYR 94 HB3 0.43 0.04 -0.04 -0.04 2.98 3.37 1j1pH1 TYR 94 HD2 0.18 0.10 -0.24 -0.04 7.15 7.15 1j1pH1 TYR 94 HE2 0.01 0.05 -0.14 -0.04 6.85 6.73 1j1pH1 CYS 95 H 0.08 0.06 0.21 -0.55 8.50 8.30 1j1pH1 CYS 95 HA -0.58 0.37 1.08 -0.75 4.58 4.69 1j1pH1 CYS 95 HB2 -0.81 0.09 0.06 -0.04 2.97 2.27 1j1pH1 CYS 95 HB3 -1.98 0.03 -0.03 -0.04 2.97 0.94 1j1pH1 ALA 96 H -0.23 0.57 0.25 -0.55 8.40 8.44 1j1pH1 ALA 96 HA -0.22 0.19 0.65 -0.75 4.34 4.20 1j1pH1 ALA 96 HB3 -1.47 0.00 -0.10 -0.04 1.41 -0.19 1j1pH1 ASN 97 H -0.11 0.35 0.24 -0.55 8.53 8.46 1j1pH1 ASN 97 HA -0.27 0.20 0.78 -0.75 4.76 4.71 1j1pH1 ASN 97 HB2 -0.64 0.06 0.21 -0.04 2.88 2.48 1j1pH1 ASN 97 HB3 -0.08 0.07 0.11 -0.04 2.79 2.85 1j1pH1 ASN 97 HD21 -0.31 -0.01 0.02 -0.04 7.03 6.68 1j1pH1 ASN 97 HD22 -0.12 0.13 0.04 -0.04 7.74 7.75 1j1pH1 TRP 98 H -0.16 0.56 0.24 -0.55 7.97 8.06 1j1pH1 TRP 98 HA -0.18 0.10 0.25 -0.75 4.62 4.04 1j1pH1 TRP 98 HB2 -0.20 -0.02 -0.02 -0.04 3.23 2.95 1j1pH1 TRP 98 HB3 -0.38 -0.07 0.11 -0.04 3.23 2.85 1j1pH1 TRP 98 HD1 -1.00 -0.01 -0.13 -0.04 7.22 6.05 1j1pH1 TRP 98 HE1 -0.77 0.01 -0.08 -0.04 10.20 9.32 1j1pH1 TRP 98 HE3 -0.35 -0.05 -0.21 -0.04 7.59 6.94 1j1pH1 TRP 98 HZ2 -0.17 0.01 -0.06 -0.04 7.44 7.18 1j1pH1 TRP 98 HZ3 -0.23 0.01 -0.06 -0.04 7.13 6.82 1j1pH1 TRP 98 HH2 -0.15 0.02 -0.05 -0.04 7.19 6.97 1j1pH1 ASP 99 H -0.06 0.01 -0.20 -0.55 8.40 7.61 1j1pH1 ASP 99 HA -0.27 0.13 0.39 -0.75 4.63 4.13 1j1pH1 ASP 99 HB2 -0.17 -0.12 0.04 -0.04 2.71 2.41 1j1pH1 ASP 99 HB3 -0.13 0.07 0.03 -0.04 2.70 2.63 1j1pH1 GLY 100 H -0.24 0.26 -0.40 -0.55 8.43 7.50 1j1pH1 GLY 100 HA2 -0.20 0.07 0.17 -0.51 4.01 3.55 1j1pH1 GLY 100 HA3 0.02 0.18 0.52 -0.51 4.01 4.22 1j1pH1 ASP 101 H -0.25 -0.07 -0.24 -0.55 8.40 7.29 1j1pH1 ASP 101 HA -0.08 0.19 0.50 -0.75 4.63 4.49 1j1pH1 ASP 101 HB2 -0.90 -0.10 0.02 -0.04 2.71 1.69 1j1pH1 ASP 101 HB3 -0.63 0.05 -0.02 -0.04 2.70 2.06 1j1pH1 TYR 102 H -0.21 -0.06 -0.03 -0.55 8.29 7.44 1j1pH1 TYR 102 HA 0.18 0.29 0.97 -0.75 4.56 5.25 1j1pH1 TYR 102 HB2 0.11 -0.16 0.03 -0.04 3.06 3.00 1j1pH1 TYR 102 HB3 0.13 0.11 -0.09 -0.04 2.98 3.08 1j1pH1 TYR 102 HD2 0.06 0.05 -0.07 -0.04 7.15 7.15 1j1pH1 TYR 102 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 1j1pH1 TRP 103 H 0.43 0.31 0.17 -0.55 7.97 8.33 1j1pH1 TRP 103 HA 0.09 0.18 1.08 -0.75 4.62 5.22 1j1pH1 TRP 103 HB2 0.03 0.00 0.01 -0.04 3.23 3.24 1j1pH1 TRP 103 HB3 0.05 0.11 0.04 -0.04 3.23 3.39 1j1pH1 TRP 103 HD1 -0.02 -0.03 -0.58 -0.04 7.22 6.55 1j1pH1 TRP 103 HE1 -0.09 0.33 -0.04 -0.04 10.20 10.35 1j1pH1 TRP 103 HE3 -0.09 0.01 -0.13 -0.04 7.59 7.34 1j1pH1 TRP 103 HZ2 -0.10 0.01 -0.09 -0.04 7.44 7.23 1j1pH1 TRP 103 HZ3 -0.28 -0.04 -0.18 -0.04 7.13 6.60 1j1pH1 TRP 103 HH2 -0.15 -0.03 -0.14 -0.04 7.19 6.83 1j1pH1 GLY 104 H 0.26 0.48 0.29 -0.55 8.43 8.92 1j1pH1 GLY 104 HA2 0.14 0.36 0.59 -0.51 4.01 4.60 1j1pH1 GLY 104 HA3 0.13 -0.17 0.32 -0.51 4.01 3.78 1j1pH1 GLN 105 H 0.12 0.10 0.25 -0.55 8.47 8.40 1j1pH1 GLN 105 HA 0.16 0.15 0.56 -0.75 4.36 4.47 1j1pH1 GLN 105 HB2 0.08 0.02 0.17 -0.04 2.15 2.38 1j1pH1 GLN 105 HB3 0.08 0.00 0.18 -0.04 2.02 2.24 1j1pH1 GLN 105 HG2 0.07 -0.14 0.23 -0.04 2.40 2.51 1j1pH1 GLN 105 HG3 0.06 0.23 -0.02 -0.04 2.39 2.62 1j1pH1 GLN 105 HE21 0.03 -0.03 0.06 -0.04 6.97 6.99 1j1pH1 GLN 105 HE22 0.03 0.03 0.09 -0.04 7.69 7.80 1j1pH1 GLY 106 H 0.15 -0.17 -0.18 -0.55 8.43 7.68 1j1pH1 GLY 106 HA2 -0.18 0.19 0.40 -0.51 4.01 3.91 1j1pH1 GLY 106 HA3 -0.28 0.14 0.52 -0.51 4.01 3.87 1j1pH1 THR 107 H -0.12 0.55 0.26 -0.55 8.28 8.42 1j1pH1 THR 107 HA -0.01 0.14 0.84 -0.75 4.39 4.60 1j1pH1 THR 107 HB 0.03 -0.01 -0.20 -0.04 4.32 4.10 1j1pH1 THR 107 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 1j1pH1 LEU 108 H -0.00 0.14 0.14 -0.55 8.37 8.10 1j1pH1 LEU 108 HA 0.04 0.12 0.72 -0.75 4.35 4.48 1j1pH1 LEU 108 HB2 0.01 -0.03 0.06 -0.04 1.64 1.63 1j1pH1 LEU 108 HB3 0.01 -0.02 0.15 -0.04 1.64 1.74 1j1pH1 LEU 108 HG 0.03 0.04 -0.36 -0.04 1.64 1.31 1j1pH1 LEU 108 HD13 0.04 0.03 -0.18 -0.04 0.93 0.78 1j1pH1 LEU 108 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1j1pH1 VAL 109 H 0.14 0.67 0.41 -0.55 8.24 8.91 1j1pH1 VAL 109 HA -0.00 0.29 0.98 -0.75 4.13 4.65 1j1pH1 VAL 109 HB 0.01 0.00 0.13 -0.04 2.12 2.22 1j1pH1 VAL 109 HG13 -0.10 -0.03 -0.33 -0.04 0.97 0.47 1j1pH1 VAL 109 HG23 -0.17 0.05 -0.18 -0.04 0.95 0.61 1j1pH1 THR 110 H 0.01 0.74 0.29 -0.55 8.28 8.77 1j1pH1 THR 110 HA 0.05 0.10 1.00 -0.75 4.39 4.79 1j1pH1 THR 110 HB 0.02 0.02 0.15 -0.04 4.32 4.46 1j1pH1 THR 110 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.02 1j1pH1 VAL 111 H 0.05 0.17 0.10 -0.55 8.24 8.02 1j1pH1 VAL 111 HA 0.01 0.30 0.71 -0.75 4.13 4.40 1j1pH1 VAL 111 HB 0.04 -0.08 -0.08 -0.04 2.12 1.96 1j1pH1 VAL 111 HG13 0.01 -0.02 -0.62 -0.04 0.97 0.30 1j1pH1 VAL 111 HG23 0.04 0.02 -0.34 -0.04 0.95 0.63 1j1pH1 SER 112 H 0.00 0.78 0.26 -0.55 8.46 8.97 1j1pH1 SER 112 HA 0.01 0.03 0.68 -0.75 4.49 4.46 1j1pH1 SER 112 HB2 0.01 -0.18 0.07 -0.04 3.95 3.81 1j1pH1 SER 112 HB3 0.01 0.07 -0.19 -0.04 3.93 3.78 1j1pH1 ALA 113 H 0.00 0.11 0.16 -0.55 8.40 8.12 1j1pH1 ALA 113 HA -0.00 0.11 0.52 -0.75 4.34 4.22 1j1pH1 ALA 113 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1j1pH1 ALA 114 H 0.00 -0.07 -0.31 -0.55 8.40 7.48 1j1pH1 ALA 114 HA -0.00 0.21 0.45 -0.75 4.34 4.24 1j1pH1 ALA 114 HB3 0.00 0.01 0.00 -0.04 1.41 1.39