============================================================================= 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 43.475 41.649 13.112 -99.200 -91.000 TRP 34 1.040 39.216 48.515 13.597 -99.200 -91.000 TRP6 34 1.020 38.461 49.109 15.768 -99.200 -91.000 TRP 36 1.040 31.173 47.310 9.001 -99.200 -91.000 TRP6 36 1.020 29.731 48.914 9.976 -99.200 -91.000 PHE 40 1.000 19.684 38.906 8.474 -99.200 -91.000 TYR 47 0.840 32.191 38.386 12.580 -99.200 -91.000 TYR 50 0.840 38.568 39.196 9.952 -99.200 -91.000 TYR 53 0.840 48.872 43.495 10.536 -99.200 -91.000 TYR 58 0.840 40.380 36.786 5.822 -99.200 -91.000 TYR 59 0.840 34.674 41.924 1.895 -99.200 -91.000 TYR 78 0.840 35.031 49.651 11.336 -99.200 -91.000 TYR 79 0.840 34.296 55.213 5.797 -99.200 -91.000 TYR 93 0.840 22.918 46.383 8.229 -99.200 -91.000 TYR 94 0.840 24.077 45.319 16.767 -99.200 -91.000 TRP 98 1.040 39.088 39.075 14.391 -99.200 -91.000 TRP6 98 1.020 40.389 37.883 15.954 -99.200 -91.000 TYR 102 0.840 37.044 47.862 23.365 -99.200 -91.000 TRP 103 1.040 30.028 43.749 20.295 -99.200 -91.000 TRP6 103 1.020 28.854 42.705 18.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c08B1 ASP 1 HA -0.04 -0.07 0.16 -0.75 4.63 3.92 1c08B1 ASP 1 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.64 1c08B1 ASP 1 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.70 1c08B1 VAL 2 H -0.23 0.06 0.10 -0.55 8.24 7.62 1c08B1 VAL 2 HA -0.11 0.52 1.12 -0.75 4.13 4.91 1c08B1 VAL 2 HB -1.00 -0.08 0.08 -0.04 2.12 1.09 1c08B1 VAL 2 HG13 -0.14 -0.03 -0.29 -0.04 0.97 0.47 1c08B1 VAL 2 HG23 -0.13 -0.02 -0.20 -0.04 0.95 0.56 1c08B1 GLN 3 H -0.06 0.72 0.39 -0.55 8.47 8.98 1c08B1 GLN 3 HA 0.01 0.14 0.84 -0.75 4.36 4.59 1c08B1 GLN 3 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.10 1c08B1 GLN 3 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1c08B1 GLN 3 HG2 0.00 0.03 -0.16 -0.04 2.40 2.23 1c08B1 GLN 3 HG3 -0.02 0.07 -0.39 -0.04 2.39 2.01 1c08B1 GLN 3 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1c08B1 GLN 3 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1c08B1 LEU 4 H 0.06 0.27 0.16 -0.55 8.37 8.31 1c08B1 LEU 4 HA -0.04 0.34 1.06 -0.75 4.35 4.96 1c08B1 LEU 4 HB2 0.11 0.06 -0.34 -0.04 1.64 1.43 1c08B1 LEU 4 HB3 0.00 -0.09 -0.28 -0.04 1.64 1.23 1c08B1 LEU 4 HG -0.00 0.03 -0.19 -0.04 1.64 1.43 1c08B1 LEU 4 HD13 0.24 0.04 -0.37 -0.04 0.93 0.79 1c08B1 LEU 4 HD23 0.22 -0.02 -0.52 -0.04 0.89 0.52 1c08B1 GLN 5 H -0.07 0.48 0.23 -0.55 8.47 8.56 1c08B1 GLN 5 HA 0.03 -0.05 0.90 -0.75 4.36 4.48 1c08B1 GLN 5 HB2 0.01 0.07 -0.14 -0.04 2.15 2.04 1c08B1 GLN 5 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 1c08B1 GLN 5 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 1c08B1 GLN 5 HG3 0.00 0.09 -0.15 -0.04 2.39 2.30 1c08B1 GLN 5 HE21 0.03 -0.05 0.12 -0.04 6.97 7.04 1c08B1 GLN 5 HE22 0.03 0.56 0.20 -0.04 7.69 8.43 1c08B1 GLU 6 H 0.05 0.00 0.22 -0.55 8.60 8.33 1c08B1 GLU 6 HA 0.06 0.26 1.04 -0.75 4.29 4.90 1c08B1 GLU 6 HB2 0.08 0.00 0.01 -0.04 2.09 2.14 1c08B1 GLU 6 HB3 0.15 0.08 0.04 -0.04 1.99 2.23 1c08B1 GLU 6 HG2 0.26 0.18 -0.02 -0.04 2.34 2.72 1c08B1 GLU 6 HG3 0.16 0.01 0.01 -0.04 2.34 2.48 1c08B1 SER 7 H 0.08 0.61 0.44 -0.55 8.46 9.04 1c08B1 SER 7 HA 0.02 0.12 0.29 -0.75 4.49 4.16 1c08B1 SER 7 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 1c08B1 SER 7 HB3 0.01 0.09 0.08 -0.04 3.93 4.08 1c08B1 GLY 8 H -0.00 0.32 0.24 -0.55 8.43 8.44 1c08B1 GLY 8 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 1c08B1 GLY 8 HA3 -0.05 0.23 0.79 -0.51 4.01 4.47 1c08B1 PRO 9 HA -0.03 0.04 0.61 -0.51 4.44 4.56 1c08B1 PRO 9 HB2 -0.04 0.10 -0.07 -0.04 2.28 2.23 1c08B1 PRO 9 HB3 -0.04 0.02 0.15 -0.04 2.02 2.10 1c08B1 PRO 9 HG2 -0.09 0.02 0.04 -0.04 2.03 1.96 1c08B1 PRO 9 HG3 -0.07 0.03 0.12 -0.04 2.03 2.07 1c08B1 PRO 9 HD2 -0.08 0.30 0.35 -0.04 3.68 4.20 1c08B1 PRO 9 HD3 -0.05 0.09 0.24 -0.04 3.65 3.89 1c08B1 SER 10 H -0.02 0.09 0.25 -0.55 8.46 8.24 1c08B1 SER 10 HA -0.02 0.29 0.85 -0.75 4.49 4.86 1c08B1 SER 10 HB2 -0.00 0.09 0.18 -0.04 3.95 4.17 1c08B1 SER 10 HB3 -0.01 0.00 0.09 -0.04 3.93 3.97 1c08B1 LEU 11 H -0.02 0.05 0.04 -0.55 8.37 7.88 1c08B1 LEU 11 HA -0.01 0.30 1.04 -0.75 4.35 4.92 1c08B1 LEU 11 HB2 -0.01 -0.08 -0.11 -0.04 1.64 1.40 1c08B1 LEU 11 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 1c08B1 LEU 11 HG -0.00 0.11 -0.01 -0.04 1.64 1.69 1c08B1 LEU 11 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1c08B1 LEU 11 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 1c08B1 VAL 12 H -0.01 0.63 0.29 -0.55 8.24 8.61 1c08B1 VAL 12 HA -0.03 0.15 0.75 -0.75 4.13 4.24 1c08B1 VAL 12 HB -0.04 -0.03 -0.04 -0.04 2.12 1.98 1c08B1 VAL 12 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.61 1c08B1 VAL 12 HG23 -0.03 -0.00 -0.34 -0.04 0.95 0.53 1c08B1 LYS 13 H -0.02 0.11 0.08 -0.55 8.42 8.04 1c08B1 LYS 13 HA -0.01 0.23 0.70 -0.75 4.32 4.49 1c08B1 LYS 13 HB2 -0.01 0.02 -0.02 -0.04 1.87 1.82 1c08B1 LYS 13 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 1c08B1 LYS 13 HG2 -0.01 -0.01 -0.16 -0.04 1.46 1.24 1c08B1 LYS 13 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 1c08B1 LYS 13 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1c08B1 LYS 13 HD3 -0.01 -0.06 0.10 -0.04 1.68 1.68 1c08B1 LYS 13 HE2 -0.01 0.34 0.01 -0.04 2.99 3.28 1c08B1 LYS 13 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1c08B1 PRO 14 HA -0.00 0.16 0.28 -0.51 4.44 4.36 1c08B1 PRO 14 HB2 -0.00 0.04 0.08 -0.04 2.28 2.35 1c08B1 PRO 14 HB3 0.00 -0.01 0.13 -0.04 2.02 2.11 1c08B1 PRO 14 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1c08B1 PRO 14 HG3 0.00 0.01 -0.05 -0.04 2.03 1.95 1c08B1 PRO 14 HD2 -0.00 0.10 0.08 -0.04 3.68 3.81 1c08B1 PRO 14 HD3 -0.00 0.12 -0.21 -0.04 3.65 3.52 1c08B1 SER 15 H -0.01 0.89 0.24 -0.55 8.46 9.04 1c08B1 SER 15 HA -0.01 0.01 0.33 -0.75 4.49 4.07 1c08B1 SER 15 HB2 -0.01 0.16 -0.00 -0.04 3.95 4.06 1c08B1 SER 15 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.96 1c08B1 GLN 16 H -0.02 0.45 -0.45 -0.55 8.47 7.91 1c08B1 GLN 16 HA -0.03 0.16 0.76 -0.75 4.36 4.49 1c08B1 GLN 16 HB2 -0.03 -0.05 0.17 -0.04 2.15 2.19 1c08B1 GLN 16 HB3 -0.02 0.03 0.04 -0.04 2.02 2.02 1c08B1 GLN 16 HG2 -0.03 0.23 -0.08 -0.04 2.40 2.48 1c08B1 GLN 16 HG3 -0.04 0.05 -0.54 -0.04 2.39 1.81 1c08B1 GLN 16 HE21 -0.04 -0.02 0.07 -0.04 6.97 6.94 1c08B1 GLN 16 HE22 -0.05 0.30 0.03 -0.04 7.69 7.94 1c08B1 THR 17 H -0.04 0.15 0.19 -0.55 8.28 8.03 1c08B1 THR 17 HA -0.06 0.26 0.82 -0.75 4.39 4.65 1c08B1 THR 17 HB -0.06 -0.03 0.09 -0.04 4.32 4.29 1c08B1 THR 17 HG23 -0.08 -0.01 -0.35 -0.04 1.22 0.74 1c08B1 LEU 18 H -0.10 0.63 0.26 -0.55 8.37 8.61 1c08B1 LEU 18 HA -0.12 0.08 0.69 -0.75 4.35 4.25 1c08B1 LEU 18 HB2 -0.13 -0.00 -0.07 -0.04 1.64 1.40 1c08B1 LEU 18 HB3 -0.16 0.03 0.15 -0.04 1.64 1.61 1c08B1 LEU 18 HG -0.35 -0.02 -0.43 -0.04 1.64 0.80 1c08B1 LEU 18 HD13 -0.22 -0.00 -0.10 -0.04 0.93 0.56 1c08B1 LEU 18 HD23 -0.53 -0.00 -0.14 -0.04 0.89 0.17 1c08B1 SER 19 H -0.13 0.23 0.21 -0.55 8.46 8.22 1c08B1 SER 19 HA -0.16 0.39 1.29 -0.75 4.49 5.25 1c08B1 SER 19 HB2 -0.09 -0.04 0.09 -0.04 3.95 3.87 1c08B1 SER 19 HB3 -0.08 0.01 -0.06 -0.04 3.93 3.76 1c08B1 LEU 20 H -0.24 0.62 0.42 -0.55 8.37 8.64 1c08B1 LEU 20 HA -0.09 0.29 1.12 -0.75 4.35 4.92 1c08B1 LEU 20 HB2 -0.61 -0.03 0.01 -0.04 1.64 0.96 1c08B1 LEU 20 HB3 -0.24 -0.04 -0.10 -0.04 1.64 1.23 1c08B1 LEU 20 HG -0.09 -0.01 -0.10 -0.04 1.64 1.40 1c08B1 LEU 20 HD13 -0.23 0.01 -0.18 -0.04 0.93 0.49 1c08B1 LEU 20 HD23 -0.59 -0.01 -0.16 -0.04 0.89 0.09 1c08B1 THR 21 H 0.08 0.78 0.44 -0.55 8.28 9.03 1c08B1 THR 21 HA 0.19 0.22 1.20 -0.75 4.39 5.25 1c08B1 THR 21 HB 0.43 0.02 0.01 -0.04 4.32 4.73 1c08B1 THR 21 HG23 0.13 0.00 -0.16 -0.04 1.22 1.15 1c08B1 CYS 22 H -0.23 0.82 0.38 -0.55 8.50 8.93 1c08B1 CYS 22 HA -0.18 0.28 1.14 -0.75 4.58 5.06 1c08B1 CYS 22 HB2 -1.12 -0.04 -0.04 -0.04 2.97 1.73 1c08B1 CYS 22 HB3 -1.63 -0.04 0.12 -0.04 2.97 1.38 1c08B1 SER 23 H -0.13 0.64 0.29 -0.55 8.46 8.72 1c08B1 SER 23 HA -0.17 0.16 0.96 -0.75 4.49 4.69 1c08B1 SER 23 HB2 -0.06 -0.02 0.21 -0.04 3.95 4.03 1c08B1 SER 23 HB3 -0.07 0.05 0.03 -0.04 3.93 3.91 1c08B1 VAL 24 H -0.18 0.66 0.40 -0.55 8.24 8.57 1c08B1 VAL 24 HA -0.14 0.25 1.10 -0.75 4.13 4.58 1c08B1 VAL 24 HB -0.30 0.07 0.13 -0.04 2.12 1.99 1c08B1 VAL 24 HG13 -0.16 -0.01 -0.30 -0.04 0.97 0.46 1c08B1 VAL 24 HG23 -0.73 -0.02 -0.20 -0.04 0.95 -0.05 1c08B1 THR 25 H -0.06 0.75 0.37 -0.55 8.28 8.79 1c08B1 THR 25 HA -0.04 0.12 0.99 -0.75 4.39 4.70 1c08B1 THR 25 HB -0.03 -0.01 0.10 -0.04 4.32 4.34 1c08B1 THR 25 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 1c08B1 GLY 26 H -0.02 0.13 0.19 -0.55 8.43 8.18 1c08B1 GLY 26 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 1c08B1 GLY 26 HA3 -0.03 0.54 0.87 -0.51 4.01 4.87 1c08B1 ASP 27 H 0.01 0.33 -0.10 -0.55 8.40 8.09 1c08B1 ASP 27 HA 0.03 0.06 0.28 -0.75 4.63 4.25 1c08B1 ASP 27 HB2 0.03 0.21 -0.07 -0.04 2.71 2.83 1c08B1 ASP 27 HB3 0.10 -0.01 -0.13 -0.04 2.70 2.61 1c08B1 SER 28 H 0.07 0.14 0.11 -0.55 8.46 8.23 1c08B1 SER 28 HA 0.03 0.19 0.61 -0.75 4.49 4.57 1c08B1 SER 28 HB2 0.04 0.11 0.08 -0.04 3.95 4.14 1c08B1 SER 28 HB3 0.06 0.04 0.12 -0.04 3.93 4.11 1c08B1 ILE 29 H 0.02 0.20 0.18 -0.55 8.25 8.10 1c08B1 ILE 29 HA 0.24 0.13 0.18 -0.75 4.18 3.97 1c08B1 ILE 29 HB -0.20 0.03 -0.06 -0.04 1.89 1.62 1c08B1 ILE 29 HG12 -0.02 -0.02 0.13 -0.04 1.49 1.54 1c08B1 ILE 29 HG13 0.05 0.03 -0.19 -0.04 1.21 1.07 1c08B1 ILE 29 HG23 -0.55 0.03 -0.16 -0.04 0.93 0.20 1c08B1 ILE 29 HD13 -0.06 -0.02 -0.24 -0.04 0.88 0.52 1c08B1 THR 30 H 0.13 0.02 -0.27 -0.55 8.28 7.61 1c08B1 THR 30 HA 0.19 0.16 0.43 -0.75 4.39 4.41 1c08B1 THR 30 HB 0.11 0.06 0.10 -0.04 4.32 4.55 1c08B1 THR 30 HG23 0.08 -0.01 0.04 -0.04 1.22 1.28 1c08B1 SER 31 H 0.22 0.33 -0.62 -0.55 8.46 7.85 1c08B1 SER 31 HA 0.07 0.14 0.68 -0.75 4.49 4.62 1c08B1 SER 31 HB2 0.13 0.16 0.07 -0.04 3.95 4.27 1c08B1 SER 31 HB3 0.06 -0.01 0.13 -0.04 3.93 4.06 1c08B1 ASP 32 H 0.21 0.46 -0.23 -0.55 8.40 8.30 1c08B1 ASP 32 HA -0.25 0.07 0.59 -0.75 4.63 4.29 1c08B1 ASP 32 HB2 -0.30 0.01 -0.50 -0.04 2.71 1.89 1c08B1 ASP 32 HB3 -1.69 0.06 -0.11 -0.04 2.70 0.92 1c08B1 TYR 33 H -0.47 0.08 0.24 -0.55 8.29 7.59 1c08B1 TYR 33 HA -0.21 0.29 0.88 -0.75 4.56 4.77 1c08B1 TYR 33 HB2 -0.31 -0.15 0.16 -0.04 3.06 2.72 1c08B1 TYR 33 HB3 -0.19 0.10 0.07 -0.04 2.98 2.93 1c08B1 TYR 33 HD2 -0.95 0.09 -0.27 -0.04 7.15 5.98 1c08B1 TYR 33 HE2 -0.46 0.06 -0.02 -0.04 6.85 6.39 1c08B1 TRP 34 H 0.14 0.52 0.31 -0.55 7.97 8.40 1c08B1 TRP 34 HA -0.12 0.13 0.98 -0.75 4.62 4.85 1c08B1 TRP 34 HB2 -0.81 -0.01 0.03 -0.04 3.23 2.40 1c08B1 TRP 34 HB3 -1.62 0.04 -0.02 -0.04 3.23 1.59 1c08B1 TRP 34 HD1 -0.17 0.05 -0.17 -0.04 7.22 6.89 1c08B1 TRP 34 HE1 -0.02 0.54 0.02 -0.04 10.20 10.70 1c08B1 TRP 34 HE3 -0.07 0.04 -0.20 -0.04 7.59 7.32 1c08B1 TRP 34 HZ2 0.01 0.07 -0.23 -0.04 7.44 7.25 1c08B1 TRP 34 HZ3 0.06 -0.03 -0.18 -0.04 7.13 6.94 1c08B1 TRP 34 HH2 0.02 0.02 -0.20 -0.04 7.19 6.99 1c08B1 SER 35 H 0.10 0.63 0.34 -0.55 8.46 8.99 1c08B1 SER 35 HA 0.31 0.23 1.25 -0.75 4.49 5.53 1c08B1 SER 35 HB2 -0.13 0.05 -0.22 -0.04 3.95 3.61 1c08B1 SER 35 HB3 -0.08 0.01 -0.06 -0.04 3.93 3.77 1c08B1 TRP 36 H 0.26 0.52 0.36 -0.55 7.97 8.57 1c08B1 TRP 36 HA 0.08 0.28 0.98 -0.75 4.62 5.21 1c08B1 TRP 36 HB2 0.17 -0.06 0.06 -0.04 3.23 3.36 1c08B1 TRP 36 HB3 0.14 0.04 -0.02 -0.04 3.23 3.35 1c08B1 TRP 36 HD1 0.30 -0.01 -0.25 -0.04 7.22 7.22 1c08B1 TRP 36 HE1 0.22 0.04 -0.54 -0.04 10.20 9.89 1c08B1 TRP 36 HE3 0.13 0.14 -0.20 -0.04 7.59 7.63 1c08B1 TRP 36 HZ2 -0.30 0.05 -0.26 -0.04 7.44 6.88 1c08B1 TRP 36 HZ3 0.03 -0.03 -0.31 -0.04 7.13 6.77 1c08B1 TRP 36 HH2 -0.13 0.03 -0.43 -0.04 7.19 6.62 1c08B1 ILE 37 H 0.27 0.75 0.42 -0.55 8.25 9.14 1c08B1 ILE 37 HA -0.01 0.10 1.07 -0.75 4.18 4.58 1c08B1 ILE 37 HB 0.16 -0.00 -0.02 -0.04 1.89 1.98 1c08B1 ILE 37 HG12 -0.22 0.02 -0.10 -0.04 1.49 1.15 1c08B1 ILE 37 HG13 -0.72 0.00 -0.09 -0.04 1.21 0.36 1c08B1 ILE 37 HG23 0.19 0.03 -0.16 -0.04 0.93 0.94 1c08B1 ILE 37 HD13 -0.70 -0.01 -0.31 -0.04 0.88 -0.18 1c08B1 ARG 38 H -0.01 0.56 0.37 -0.55 8.46 8.84 1c08B1 ARG 38 HA -0.09 0.31 1.15 -0.75 4.34 4.95 1c08B1 ARG 38 HB2 -1.00 0.08 -0.11 -0.04 1.90 0.83 1c08B1 ARG 38 HB3 -0.47 -0.08 -0.27 -0.04 1.80 0.95 1c08B1 ARG 38 HG2 -0.26 -0.04 -0.00 -0.04 1.67 1.32 1c08B1 ARG 38 HG3 -0.91 0.01 -0.30 -0.04 1.67 0.43 1c08B1 ARG 38 HD2 -0.59 0.11 -0.20 -0.04 3.22 2.50 1c08B1 ARG 38 HD3 -0.26 -0.05 -0.17 -0.04 3.22 2.71 1c08B1 LYS 39 H -0.18 0.76 0.38 -0.55 8.42 8.83 1c08B1 LYS 39 HA -0.09 0.33 1.14 -0.75 4.32 4.95 1c08B1 LYS 39 HB2 0.18 -0.04 -0.08 -0.04 1.87 1.90 1c08B1 LYS 39 HB3 0.14 -0.06 0.16 -0.04 1.79 1.99 1c08B1 LYS 39 HG2 0.05 0.12 -0.22 -0.04 1.46 1.37 1c08B1 LYS 39 HG3 0.05 0.01 -0.19 -0.04 1.46 1.28 1c08B1 LYS 39 HD2 0.13 -0.01 -0.08 -0.04 1.69 1.68 1c08B1 LYS 39 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.61 1c08B1 LYS 39 HE2 0.04 -0.08 -0.11 -0.04 2.99 2.80 1c08B1 LYS 39 HE3 0.00 0.00 -0.12 -0.04 2.99 2.83 1c08B1 PHE 40 H -0.03 0.64 0.29 -0.55 8.34 8.69 1c08B1 PHE 40 HA -0.01 0.25 0.79 -0.75 4.62 4.90 1c08B1 PHE 40 HB2 0.01 -0.16 0.06 -0.04 3.15 3.02 1c08B1 PHE 40 HB3 0.01 0.02 0.09 -0.04 3.06 3.13 1c08B1 PHE 40 HD2 0.01 0.09 -0.03 -0.04 7.28 7.31 1c08B1 PHE 40 HE2 0.01 0.07 -0.09 -0.04 7.38 7.34 1c08B1 PHE 40 HZ 0.01 -0.04 -0.10 -0.04 7.32 7.15 1c08B1 PRO 41 HA 0.07 0.06 0.40 -0.51 4.44 4.46 1c08B1 PRO 41 HB2 0.08 -0.01 0.09 -0.04 2.28 2.39 1c08B1 PRO 41 HB3 0.06 0.02 0.08 -0.04 2.02 2.14 1c08B1 PRO 41 HG2 0.10 0.05 0.10 -0.04 2.03 2.23 1c08B1 PRO 41 HG3 0.08 0.02 0.07 -0.04 2.03 2.16 1c08B1 PRO 41 HD2 0.29 0.11 0.26 -0.04 3.68 4.30 1c08B1 PRO 41 HD3 0.16 0.30 0.27 -0.04 3.65 4.33 1c08B1 GLY 42 H 0.11 0.09 -0.25 -0.55 8.43 7.82 1c08B1 GLY 42 HA2 0.04 0.21 0.76 -0.51 4.01 4.51 1c08B1 GLY 42 HA3 0.05 -0.02 0.33 -0.51 4.01 3.85 1c08B1 ASN 43 H 0.07 0.33 -0.34 -0.55 8.53 8.05 1c08B1 ASN 43 HA 0.05 0.02 0.23 -0.75 4.76 4.31 1c08B1 ASN 43 HB2 0.03 0.12 -0.40 -0.04 2.88 2.59 1c08B1 ASN 43 HB3 0.02 -0.05 0.19 -0.04 2.79 2.92 1c08B1 ASN 43 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1c08B1 ASN 43 HD22 0.03 -0.03 -0.12 -0.04 7.74 7.59 1c08B1 ARG 44 H 0.15 0.19 -0.20 -0.55 8.46 8.05 1c08B1 ARG 44 HA 0.11 0.13 0.90 -0.75 4.34 4.72 1c08B1 ARG 44 HB2 0.10 0.08 -0.05 -0.04 1.90 1.99 1c08B1 ARG 44 HB3 0.21 -0.12 0.03 -0.04 1.80 1.88 1c08B1 ARG 44 HG2 0.39 -0.03 -0.16 -0.04 1.67 1.83 1c08B1 ARG 44 HG3 0.14 0.05 0.04 -0.04 1.67 1.86 1c08B1 ARG 44 HD2 0.02 0.00 -0.03 -0.04 3.22 3.18 1c08B1 ARG 44 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 1c08B1 LEU 45 H 0.10 0.19 0.15 -0.55 8.37 8.27 1c08B1 LEU 45 HA 0.04 0.29 1.09 -0.75 4.35 5.02 1c08B1 LEU 45 HB2 0.07 -0.03 0.06 -0.04 1.64 1.71 1c08B1 LEU 45 HB3 0.10 -0.02 -0.12 -0.04 1.64 1.56 1c08B1 LEU 45 HG 0.03 -0.01 -0.22 -0.04 1.64 1.39 1c08B1 LEU 45 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.79 1c08B1 LEU 45 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 1c08B1 GLU 46 H 0.03 0.67 0.31 -0.55 8.60 9.06 1c08B1 GLU 46 HA 0.17 0.12 0.90 -0.75 4.29 4.73 1c08B1 GLU 46 HB2 0.34 0.03 -0.20 -0.04 2.09 2.21 1c08B1 GLU 46 HB3 0.04 -0.00 0.03 -0.04 1.99 2.02 1c08B1 GLU 46 HG2 0.17 0.00 -0.47 -0.04 2.34 2.00 1c08B1 GLU 46 HG3 0.20 -0.01 -0.02 -0.04 2.34 2.46 1c08B1 TYR 47 H 0.27 0.16 0.12 -0.55 8.29 8.29 1c08B1 TYR 47 HA 0.15 0.10 0.80 -0.75 4.56 4.86 1c08B1 TYR 47 HB2 0.10 0.01 0.11 -0.04 3.06 3.23 1c08B1 TYR 47 HB3 0.13 -0.01 0.07 -0.04 2.98 3.13 1c08B1 TYR 47 HD2 0.14 -0.02 -0.19 -0.04 7.15 7.04 1c08B1 TYR 47 HE2 0.12 0.01 -0.17 -0.04 6.85 6.76 1c08B1 MET 48 H 0.09 0.57 0.38 -0.55 8.47 8.96 1c08B1 MET 48 HA 0.22 0.03 0.44 -0.75 4.52 4.46 1c08B1 MET 48 HB2 0.29 0.08 0.09 -0.04 2.15 2.56 1c08B1 MET 48 HB3 0.19 -0.04 -0.06 -0.04 2.03 2.08 1c08B1 MET 48 HG2 0.12 -0.01 -0.18 -0.04 2.63 2.52 1c08B1 MET 48 HG3 0.11 0.03 -0.12 -0.04 2.56 2.54 1c08B1 MET 48 HE3 0.12 0.00 -0.14 -0.04 2.10 2.05 1c08B1 GLY 49 H 0.36 0.35 0.34 -0.55 8.43 8.93 1c08B1 GLY 49 HA2 0.45 0.06 0.35 -0.51 4.01 4.35 1c08B1 GLY 49 HA3 0.46 0.12 0.66 -0.51 4.01 4.73 1c08B1 TYR 50 H 0.12 0.53 0.42 -0.55 8.29 8.82 1c08B1 TYR 50 HA 0.30 0.25 1.08 -0.75 4.56 5.44 1c08B1 TYR 50 HB2 0.29 0.04 -0.03 -0.04 3.06 3.32 1c08B1 TYR 50 HB3 0.46 -0.01 -0.19 -0.04 2.98 3.20 1c08B1 TYR 50 HD2 0.18 0.01 -0.32 -0.04 7.15 6.97 1c08B1 TYR 50 HE2 -0.08 -0.02 -0.12 -0.04 6.85 6.59 1c08B1 VAL 51 H 0.28 0.58 0.40 -0.55 8.24 8.96 1c08B1 VAL 51 HA -0.00 0.21 1.02 -0.75 4.13 4.60 1c08B1 VAL 51 HB 0.10 -0.00 -0.27 -0.04 2.12 1.90 1c08B1 VAL 51 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 1c08B1 VAL 51 HG23 0.15 -0.02 -0.05 -0.04 0.95 0.99 1c08B1 SER 52 H -0.12 0.69 0.20 -0.55 8.46 8.69 1c08B1 SER 52 HA -0.62 0.13 0.75 -0.75 4.49 4.00 1c08B1 SER 52 HB2 -1.30 -0.06 0.14 -0.04 3.95 2.69 1c08B1 SER 52 HB3 -0.33 0.05 -0.07 -0.04 3.93 3.54 1c08B1 TYR 53 H -0.23 0.13 0.14 -0.55 8.29 7.78 1c08B1 TYR 53 HA 0.03 0.18 0.35 -0.75 4.56 4.37 1c08B1 TYR 53 HB2 0.07 0.14 0.10 -0.04 3.06 3.33 1c08B1 TYR 53 HB3 0.21 -0.02 0.08 -0.04 2.98 3.21 1c08B1 TYR 53 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 1c08B1 TYR 53 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1c08B1 SER 54 H -0.77 -0.01 -0.24 -0.55 8.46 6.89 1c08B1 SER 54 HA -0.51 0.19 0.59 -0.75 4.49 4.01 1c08B1 SER 54 HB2 -0.32 0.06 0.13 -0.04 3.95 3.78 1c08B1 SER 54 HB3 -0.76 0.00 0.07 -0.04 3.93 3.20 1c08B1 GLY 55 H -0.18 0.59 -0.31 -0.55 8.43 7.98 1c08B1 GLY 55 HA2 -0.05 0.04 0.29 -0.51 4.01 3.78 1c08B1 GLY 55 HA3 -0.08 0.14 0.74 -0.51 4.01 4.30 1c08B1 SER 56 H -0.20 -0.08 -0.24 -0.55 8.46 7.40 1c08B1 SER 56 HA -0.19 0.13 0.37 -0.75 4.49 4.05 1c08B1 SER 56 HB2 -0.30 0.08 0.01 -0.04 3.95 3.70 1c08B1 SER 56 HB3 -0.17 0.04 0.04 -0.04 3.93 3.79 1c08B1 THR 57 H -0.40 0.21 0.27 -0.55 8.28 7.81 1c08B1 THR 57 HA -0.31 0.26 1.27 -0.75 4.39 4.86 1c08B1 THR 57 HB -0.73 0.02 0.04 -0.04 4.32 3.61 1c08B1 THR 57 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 1c08B1 TYR 58 H -0.41 0.62 0.39 -0.55 8.29 8.34 1c08B1 TYR 58 HA -0.32 0.14 0.87 -0.75 4.56 4.49 1c08B1 TYR 58 HB2 -0.93 -0.05 0.14 -0.04 3.06 2.17 1c08B1 TYR 58 HB3 -0.19 0.03 -0.01 -0.04 2.98 2.77 1c08B1 TYR 58 HD2 -0.43 -0.00 -0.10 -0.04 7.15 6.58 1c08B1 TYR 58 HE2 -0.07 -0.03 -0.07 -0.04 6.85 6.64 1c08B1 TYR 59 H -0.02 0.22 0.16 -0.55 8.29 8.10 1c08B1 TYR 59 HA 0.14 0.27 1.14 -0.75 4.56 5.36 1c08B1 TYR 59 HB2 0.05 -0.04 -0.03 -0.04 3.06 2.99 1c08B1 TYR 59 HB3 0.08 0.05 -0.01 -0.04 2.98 3.06 1c08B1 TYR 59 HD2 0.06 0.04 -0.07 -0.04 7.15 7.14 1c08B1 TYR 59 HE2 0.05 -0.00 -0.07 -0.04 6.85 6.78 1c08B1 ASN 60 H 0.28 0.72 0.34 -0.55 8.53 9.33 1c08B1 ASN 60 HA 0.18 0.09 0.48 -0.75 4.76 4.75 1c08B1 ASN 60 HB2 0.24 0.29 0.29 -0.04 2.88 3.66 1c08B1 ASN 60 HB3 0.17 -0.14 0.15 -0.04 2.79 2.94 1c08B1 ASN 60 HD21 0.16 -0.09 0.07 -0.04 7.03 7.13 1c08B1 ASN 60 HD22 0.23 0.70 0.19 -0.04 7.74 8.81 1c08B1 PRO 61 HA 0.09 0.04 0.34 -0.51 4.44 4.40 1c08B1 PRO 61 HB2 0.07 0.04 0.08 -0.04 2.28 2.42 1c08B1 PRO 61 HB3 0.07 0.04 0.14 -0.04 2.02 2.23 1c08B1 PRO 61 HG2 0.08 0.04 0.13 -0.04 2.03 2.24 1c08B1 PRO 61 HG3 0.09 0.08 0.14 -0.04 2.03 2.31 1c08B1 PRO 61 HD2 0.11 0.07 0.25 -0.04 3.68 4.07 1c08B1 PRO 61 HD3 0.13 0.29 0.39 -0.04 3.65 4.42 1c08B1 SER 62 H 0.10 0.13 -0.22 -0.55 8.46 7.92 1c08B1 SER 62 HA 0.06 0.07 0.37 -0.75 4.49 4.24 1c08B1 SER 62 HB2 0.08 0.03 0.08 -0.04 3.95 4.10 1c08B1 SER 62 HB3 0.09 -0.02 0.09 -0.04 3.93 4.05 1c08B1 LEU 63 H 0.09 0.46 -0.40 -0.55 8.37 7.97 1c08B1 LEU 63 HA 0.06 0.18 0.56 -0.75 4.35 4.39 1c08B1 LEU 63 HB2 0.07 0.20 0.06 -0.04 1.64 1.93 1c08B1 LEU 63 HB3 0.01 -0.17 0.06 -0.04 1.64 1.50 1c08B1 LEU 63 HG 0.05 -0.03 -0.04 -0.04 1.64 1.58 1c08B1 LEU 63 HD13 0.11 -0.00 -0.17 -0.04 0.93 0.82 1c08B1 LEU 63 HD23 0.13 -0.02 0.04 -0.04 0.89 1.00 1c08B1 LYS 64 H 0.05 0.55 -0.26 -0.55 8.42 8.21 1c08B1 LYS 64 HA 0.04 0.06 0.34 -0.75 4.32 4.00 1c08B1 LYS 64 HB2 0.01 0.13 -0.14 -0.04 1.87 1.83 1c08B1 LYS 64 HB3 0.02 -0.03 0.16 -0.04 1.79 1.89 1c08B1 LYS 64 HG2 0.03 0.08 -0.27 -0.04 1.46 1.26 1c08B1 LYS 64 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.34 1c08B1 LYS 64 HD2 0.02 -0.05 0.02 -0.04 1.69 1.65 1c08B1 LYS 64 HD3 0.03 0.15 0.04 -0.04 1.68 1.87 1c08B1 LYS 64 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 1c08B1 LYS 64 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 1c08B1 SER 65 H 0.03 0.05 -0.24 -0.55 8.46 7.76 1c08B1 SER 65 HA -0.02 -0.03 0.23 -0.75 4.49 3.92 1c08B1 SER 65 HB2 0.01 0.17 -0.10 -0.04 3.95 4.00 1c08B1 SER 65 HB3 0.01 -0.01 0.21 -0.04 3.93 4.09 1c08B1 ARG 66 H -0.04 0.44 -0.19 -0.55 8.46 8.12 1c08B1 ARG 66 HA -0.05 0.12 0.62 -0.75 4.34 4.28 1c08B1 ARG 66 HB2 -0.03 0.01 0.02 -0.04 1.90 1.86 1c08B1 ARG 66 HB3 -0.04 -0.05 0.13 -0.04 1.80 1.80 1c08B1 ARG 66 HG2 -0.01 -0.07 -0.10 -0.04 1.67 1.45 1c08B1 ARG 66 HG3 -0.00 0.17 -0.08 -0.04 1.67 1.72 1c08B1 ARG 66 HD2 -0.01 0.32 -0.03 -0.04 3.22 3.46 1c08B1 ARG 66 HD3 0.00 -0.08 -0.04 -0.04 3.22 3.05 1c08B1 ILE 67 H -0.19 0.03 -0.19 -0.55 8.25 7.35 1c08B1 ILE 67 HA -0.17 0.45 1.15 -0.75 4.18 4.86 1c08B1 ILE 67 HB -0.13 0.00 -0.02 -0.04 1.89 1.70 1c08B1 ILE 67 HG12 -0.49 -0.08 -0.49 -0.04 1.49 0.39 1c08B1 ILE 67 HG13 -0.18 0.10 -0.05 -0.04 1.21 1.03 1c08B1 ILE 67 HG23 -0.44 -0.03 -0.04 -0.04 0.93 0.38 1c08B1 ILE 67 HD13 0.07 -0.00 -0.18 -0.04 0.88 0.72 1c08B1 SER 68 H -0.17 0.61 0.34 -0.55 8.46 8.70 1c08B1 SER 68 HA -0.13 0.09 0.74 -0.75 4.49 4.43 1c08B1 SER 68 HB2 -0.07 0.07 -0.26 -0.04 3.95 3.65 1c08B1 SER 68 HB3 -0.05 -0.05 0.05 -0.04 3.93 3.84 1c08B1 ILE 69 H 0.36 0.22 0.14 -0.55 8.25 8.42 1c08B1 ILE 69 HA 0.26 0.40 1.19 -0.75 4.18 5.28 1c08B1 ILE 69 HB 0.44 -0.04 -0.03 -0.04 1.89 2.22 1c08B1 ILE 69 HG12 0.67 0.05 -0.10 -0.04 1.49 2.07 1c08B1 ILE 69 HG13 0.29 -0.06 -0.37 -0.04 1.21 1.04 1c08B1 ILE 69 HG23 0.48 0.01 -0.27 -0.04 0.93 1.11 1c08B1 ILE 69 HD13 0.57 -0.00 -0.28 -0.04 0.88 1.12 1c08B1 THR 70 H 0.37 0.46 0.32 -0.55 8.28 8.87 1c08B1 THR 70 HA 0.19 0.10 0.74 -0.75 4.39 4.66 1c08B1 THR 70 HB 0.20 -0.11 -0.45 -0.04 4.32 3.92 1c08B1 THR 70 HG23 0.26 -0.00 -0.20 -0.04 1.22 1.24 1c08B1 ARG 71 H 0.17 0.26 0.23 -0.55 8.46 8.56 1c08B1 ARG 71 HA 0.09 0.18 1.12 -0.75 4.34 4.97 1c08B1 ARG 71 HB2 0.02 0.06 0.00 -0.04 1.90 1.94 1c08B1 ARG 71 HB3 0.10 0.01 -0.21 -0.04 1.80 1.65 1c08B1 ARG 71 HG2 0.09 -0.04 0.10 -0.04 1.67 1.78 1c08B1 ARG 71 HG3 0.06 -0.05 -0.16 -0.04 1.67 1.48 1c08B1 ARG 71 HD2 0.09 -0.00 -0.09 -0.04 3.22 3.18 1c08B1 ARG 71 HD3 0.06 0.02 0.01 -0.04 3.22 3.27 1c08B1 ASP 72 H 0.01 0.84 0.28 -0.55 8.40 8.98 1c08B1 ASP 72 HA 0.11 0.15 0.90 -0.75 4.63 5.04 1c08B1 ASP 72 HB2 0.33 0.10 -0.08 -0.04 2.71 3.02 1c08B1 ASP 72 HB3 0.18 0.02 0.12 -0.04 2.70 2.99 1c08B1 THR 73 H 0.05 0.27 0.09 -0.55 8.28 8.14 1c08B1 THR 73 HA 0.01 0.05 0.40 -0.75 4.39 4.10 1c08B1 THR 73 HB 0.03 0.04 0.15 -0.04 4.32 4.51 1c08B1 THR 73 HG23 0.03 0.00 0.03 -0.04 1.22 1.24 1c08B1 SER 74 H 0.03 0.07 -0.17 -0.55 8.46 7.85 1c08B1 SER 74 HA 0.02 0.15 0.33 -0.75 4.49 4.23 1c08B1 SER 74 HB2 0.02 0.06 0.06 -0.04 3.95 4.05 1c08B1 SER 74 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 1c08B1 LYS 75 H 0.03 0.10 -0.25 -0.55 8.42 7.74 1c08B1 LYS 75 HA 0.01 0.24 0.95 -0.75 4.32 4.77 1c08B1 LYS 75 HB2 0.06 -0.04 -0.01 -0.04 1.87 1.83 1c08B1 LYS 75 HB3 0.03 0.04 0.03 -0.04 1.79 1.84 1c08B1 LYS 75 HG2 0.03 0.08 -0.15 -0.04 1.46 1.37 1c08B1 LYS 75 HG3 0.06 -0.07 -0.08 -0.04 1.46 1.33 1c08B1 LYS 75 HD2 0.05 0.03 -0.01 -0.04 1.69 1.71 1c08B1 LYS 75 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1c08B1 LYS 75 HE2 0.15 -0.02 -0.06 -0.04 2.99 3.02 1c08B1 LYS 75 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 1c08B1 ASN 76 H -0.02 0.15 -0.16 -0.55 8.53 7.96 1c08B1 ASN 76 HA -0.07 -0.09 0.40 -0.75 4.76 4.24 1c08B1 ASN 76 HB2 -0.03 -0.03 -0.36 -0.04 2.88 2.42 1c08B1 ASN 76 HB3 -0.07 0.14 0.33 -0.04 2.79 3.16 1c08B1 ASN 76 HD21 -0.05 0.26 0.17 -0.04 7.03 7.36 1c08B1 ASN 76 HD22 -0.07 0.54 0.31 -0.04 7.74 8.48 1c08B1 GLN 77 H -0.10 0.26 0.09 -0.55 8.47 8.18 1c08B1 GLN 77 HA -0.24 0.30 1.19 -0.75 4.36 4.86 1c08B1 GLN 77 HB2 -0.29 -0.14 -0.14 -0.04 2.15 1.54 1c08B1 GLN 77 HB3 -0.38 0.07 0.02 -0.04 2.02 1.68 1c08B1 GLN 77 HG2 -0.10 0.05 -0.09 -0.04 2.40 2.21 1c08B1 GLN 77 HG3 -0.06 0.05 -0.48 -0.04 2.39 1.87 1c08B1 GLN 77 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.87 1c08B1 GLN 77 HE22 -0.02 0.05 -0.05 -0.04 7.69 7.62 1c08B1 TYR 78 H -0.50 0.61 0.42 -0.55 8.29 8.27 1c08B1 TYR 78 HA -0.41 0.09 1.08 -0.75 4.56 4.57 1c08B1 TYR 78 HB2 0.00 0.13 0.13 -0.04 3.06 3.28 1c08B1 TYR 78 HB3 -0.24 -0.05 -0.08 -0.04 2.98 2.57 1c08B1 TYR 78 HD2 -0.21 0.03 -0.19 -0.04 7.15 6.74 1c08B1 TYR 78 HE2 -0.80 0.05 -0.22 -0.04 6.85 5.83 1c08B1 TYR 79 H 0.34 0.70 0.44 -0.55 8.29 9.22 1c08B1 TYR 79 HA 0.24 0.26 1.25 -0.75 4.56 5.56 1c08B1 TYR 79 HB2 0.10 -0.10 -0.05 -0.04 3.06 2.98 1c08B1 TYR 79 HB3 0.03 0.08 -0.03 -0.04 2.98 3.01 1c08B1 TYR 79 HD2 0.06 0.07 -0.24 -0.04 7.15 7.01 1c08B1 TYR 79 HE2 0.02 -0.02 -0.22 -0.04 6.85 6.59 1c08B1 LEU 80 H -0.08 0.56 0.34 -0.55 8.37 8.64 1c08B1 LEU 80 HA -0.22 0.26 0.97 -0.75 4.35 4.60 1c08B1 LEU 80 HB2 -2.56 -0.02 -0.07 -0.04 1.64 -1.06 1c08B1 LEU 80 HB3 -1.14 -0.07 0.13 -0.04 1.64 0.51 1c08B1 LEU 80 HG -0.44 0.06 -0.44 -0.04 1.64 0.78 1c08B1 LEU 80 HD13 -0.38 0.00 -0.12 -0.04 0.93 0.39 1c08B1 LEU 80 HD23 -0.64 -0.01 -0.17 -0.04 0.89 0.03 1c08B1 ASP 81 H -0.12 0.66 0.34 -0.55 8.40 8.73 1c08B1 ASP 81 HA -0.15 0.34 1.06 -0.75 4.63 5.13 1c08B1 ASP 81 HB2 -0.07 -0.03 0.13 -0.04 2.71 2.69 1c08B1 ASP 81 HB3 -0.09 0.01 -0.06 -0.04 2.70 2.52 1c08B1 LEU 82 H -0.14 0.64 0.22 -0.55 8.37 8.54 1c08B1 LEU 82 HA -0.10 0.27 0.91 -0.75 4.35 4.68 1c08B1 LEU 82 HB2 -0.12 -0.04 -0.15 -0.04 1.64 1.28 1c08B1 LEU 82 HB3 -0.13 -0.06 0.13 -0.04 1.64 1.54 1c08B1 LEU 82 HG -0.02 0.06 -0.19 -0.04 1.64 1.45 1c08B1 LEU 82 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1c08B1 LEU 82 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 1c08B1 ASN 83 H -0.06 0.70 0.23 -0.55 8.53 8.85 1c08B1 ASN 83 HA -0.05 -0.01 0.58 -0.75 4.76 4.53 1c08B1 ASN 83 HB2 -0.04 0.05 0.07 -0.04 2.88 2.92 1c08B1 ASN 83 HB3 -0.03 -0.04 0.03 -0.04 2.79 2.71 1c08B1 ASN 83 HD21 -0.05 -0.05 -0.09 -0.04 7.03 6.80 1c08B1 ASN 83 HD22 -0.05 0.06 -0.01 -0.04 7.74 7.70 1c08B1 SER 84 H -0.03 0.11 -0.04 -0.55 8.46 7.95 1c08B1 SER 84 HA -0.02 0.10 0.29 -0.75 4.49 4.11 1c08B1 SER 84 HB2 -0.01 0.08 -0.01 -0.04 3.95 3.97 1c08B1 SER 84 HB3 -0.01 -0.05 0.14 -0.04 3.93 3.97 1c08B1 VAL 85 H -0.02 0.53 -0.09 -0.55 8.24 8.11 1c08B1 VAL 85 HA 0.01 0.15 0.43 -0.75 4.13 3.96 1c08B1 VAL 85 HB 0.02 0.01 -0.08 -0.04 2.12 2.03 1c08B1 VAL 85 HG13 -0.03 0.04 -0.11 -0.04 0.97 0.83 1c08B1 VAL 85 HG23 -0.01 -0.02 -0.29 -0.04 0.95 0.59 1c08B1 THR 86 H 0.03 0.20 0.15 -0.55 8.28 8.12 1c08B1 THR 86 HA 0.01 0.20 0.90 -0.75 4.39 4.74 1c08B1 THR 86 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 1c08B1 THR 86 HG23 0.01 0.07 -0.11 -0.04 1.22 1.15 1c08B1 THR 87 H 0.02 0.19 0.15 -0.55 8.28 8.08 1c08B1 THR 87 HA 0.04 0.17 0.25 -0.75 4.39 4.09 1c08B1 THR 87 HB 0.02 0.06 0.16 -0.04 4.32 4.53 1c08B1 THR 87 HG23 0.01 0.05 0.09 -0.04 1.22 1.33 1c08B1 GLU 88 H 0.03 0.03 -0.28 -0.55 8.60 7.83 1c08B1 GLU 88 HA 0.02 0.09 0.43 -0.75 4.29 4.09 1c08B1 GLU 88 HB2 0.02 -0.06 0.03 -0.04 2.09 2.03 1c08B1 GLU 88 HB3 0.00 0.07 -0.02 -0.04 1.99 2.00 1c08B1 GLU 88 HG2 -0.05 0.03 0.02 -0.04 2.34 2.30 1c08B1 GLU 88 HG3 -0.08 0.03 0.06 -0.04 2.34 2.31 1c08B1 ASP 89 H 0.09 0.60 -0.32 -0.55 8.40 8.22 1c08B1 ASP 89 HA 0.26 0.14 0.59 -0.75 4.63 4.86 1c08B1 ASP 89 HB2 0.09 0.07 0.00 -0.04 2.71 2.84 1c08B1 ASP 89 HB3 0.18 -0.01 0.03 -0.04 2.70 2.85 1c08B1 THR 90 H 0.13 0.33 -0.24 -0.55 8.28 7.95 1c08B1 THR 90 HA 0.13 0.14 0.60 -0.75 4.39 4.50 1c08B1 THR 90 HB 0.10 0.08 0.27 -0.04 4.32 4.73 1c08B1 THR 90 HG23 0.07 0.00 0.02 -0.04 1.22 1.28 1c08B1 ALA 91 H 0.15 0.47 0.43 -0.55 8.40 8.91 1c08B1 ALA 91 HA -0.02 0.04 0.57 -0.75 4.34 4.18 1c08B1 ALA 91 HB3 -0.42 0.04 -0.38 -0.04 1.41 0.61 1c08B1 THR 92 H -0.19 0.67 0.35 -0.55 8.28 8.57 1c08B1 THR 92 HA -0.04 0.21 0.76 -0.75 4.39 4.57 1c08B1 THR 92 HB -0.08 -0.03 0.11 -0.04 4.32 4.29 1c08B1 THR 92 HG23 -0.42 -0.01 -0.23 -0.04 1.22 0.52 1c08B1 TYR 93 H 0.08 0.65 0.35 -0.55 8.29 8.83 1c08B1 TYR 93 HA 0.04 0.20 0.95 -0.75 4.56 4.99 1c08B1 TYR 93 HB2 -0.01 0.04 0.12 -0.04 3.06 3.16 1c08B1 TYR 93 HB3 0.11 -0.04 -0.08 -0.04 2.98 2.93 1c08B1 TYR 93 HD2 -0.08 0.06 -0.08 -0.04 7.15 7.01 1c08B1 TYR 93 HE2 -0.07 0.03 -0.08 -0.04 6.85 6.69 1c08B1 TYR 94 H 0.43 0.90 0.46 -0.55 8.29 9.53 1c08B1 TYR 94 HA 0.25 0.08 1.12 -0.75 4.56 5.25 1c08B1 TYR 94 HB2 0.31 -0.04 -0.06 -0.04 3.06 3.23 1c08B1 TYR 94 HB3 0.38 0.08 -0.12 -0.04 2.98 3.27 1c08B1 TYR 94 HD2 0.23 0.07 -0.28 -0.04 7.15 7.13 1c08B1 TYR 94 HE2 0.05 0.07 -0.19 -0.04 6.85 6.75 1c08B1 CYS 95 H 0.05 0.05 0.18 -0.55 8.50 8.23 1c08B1 CYS 95 HA -0.57 0.35 1.04 -0.75 4.58 4.64 1c08B1 CYS 95 HB2 -0.67 0.07 0.08 -0.04 2.97 2.40 1c08B1 CYS 95 HB3 -2.02 0.02 -0.01 -0.04 2.97 0.92 1c08B1 ALA 96 H -0.20 0.53 0.27 -0.55 8.40 8.45 1c08B1 ALA 96 HA -0.19 0.17 0.60 -0.75 4.34 4.17 1c08B1 ALA 96 HB3 -1.28 0.01 -0.07 -0.04 1.41 0.03 1c08B1 ASN 97 H -0.06 0.36 0.23 -0.55 8.53 8.51 1c08B1 ASN 97 HA -0.20 0.22 0.79 -0.75 4.76 4.81 1c08B1 ASN 97 HB2 -0.63 0.07 0.26 -0.04 2.88 2.54 1c08B1 ASN 97 HB3 -0.27 0.08 0.12 -0.04 2.79 2.68 1c08B1 ASN 97 HD21 -0.25 -0.00 0.01 -0.04 7.03 6.74 1c08B1 ASN 97 HD22 -0.18 0.13 0.05 -0.04 7.74 7.70 1c08B1 TRP 98 H -0.10 0.43 0.14 -0.55 7.97 7.90 1c08B1 TRP 98 HA -0.12 0.11 0.28 -0.75 4.62 4.13 1c08B1 TRP 98 HB2 -0.15 -0.04 -0.11 -0.04 3.23 2.89 1c08B1 TRP 98 HB3 -0.30 -0.06 0.09 -0.04 3.23 2.92 1c08B1 TRP 98 HD1 -0.99 -0.01 -0.13 -0.04 7.22 6.05 1c08B1 TRP 98 HE1 -0.78 0.01 -0.09 -0.04 10.20 9.30 1c08B1 TRP 98 HE3 -0.32 -0.05 -0.21 -0.04 7.59 6.97 1c08B1 TRP 98 HZ2 -0.16 0.01 -0.06 -0.04 7.44 7.18 1c08B1 TRP 98 HZ3 -0.22 0.01 -0.06 -0.04 7.13 6.82 1c08B1 TRP 98 HH2 -0.13 0.01 -0.05 -0.04 7.19 6.98 1c08B1 ASP 99 H -0.01 0.02 -0.11 -0.55 8.40 7.75 1c08B1 ASP 99 HA -0.23 0.12 0.40 -0.75 4.63 4.17 1c08B1 ASP 99 HB2 -0.14 -0.11 0.04 -0.04 2.71 2.45 1c08B1 ASP 99 HB3 -0.11 0.07 0.02 -0.04 2.70 2.65 1c08B1 GLY 100 H -0.19 0.07 -0.49 -0.55 8.43 7.27 1c08B1 GLY 100 HA2 -0.13 0.10 0.16 -0.51 4.01 3.63 1c08B1 GLY 100 HA3 0.02 0.18 0.44 -0.51 4.01 4.14 1c08B1 ASP 101 H -0.23 -0.08 -0.25 -0.55 8.40 7.29 1c08B1 ASP 101 HA -0.07 0.21 0.58 -0.75 4.63 4.59 1c08B1 ASP 101 HB2 -1.21 -0.07 -0.24 -0.04 2.71 1.15 1c08B1 ASP 101 HB3 -0.52 0.05 -0.10 -0.04 2.70 2.08 1c08B1 TYR 102 H -0.24 -0.09 -0.00 -0.55 8.29 7.41 1c08B1 TYR 102 HA 0.17 0.31 0.84 -0.75 4.56 5.12 1c08B1 TYR 102 HB2 0.13 -0.15 0.02 -0.04 3.06 3.01 1c08B1 TYR 102 HB3 0.13 0.12 -0.03 -0.04 2.98 3.16 1c08B1 TYR 102 HD2 0.06 0.04 0.02 -0.04 7.15 7.23 1c08B1 TYR 102 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1c08B1 TRP 103 H 0.42 0.28 0.09 -0.55 7.97 8.21 1c08B1 TRP 103 HA 0.09 0.18 1.08 -0.75 4.62 5.21 1c08B1 TRP 103 HB2 0.02 -0.02 -0.01 -0.04 3.23 3.17 1c08B1 TRP 103 HB3 0.02 0.17 -0.02 -0.04 3.23 3.37 1c08B1 TRP 103 HD1 -0.03 -0.06 -0.58 -0.04 7.22 6.50 1c08B1 TRP 103 HE1 -0.09 0.26 -0.03 -0.04 10.20 10.30 1c08B1 TRP 103 HE3 -0.21 0.03 -0.13 -0.04 7.59 7.24 1c08B1 TRP 103 HZ2 -0.09 0.01 -0.09 -0.04 7.44 7.23 1c08B1 TRP 103 HZ3 -0.39 -0.03 -0.18 -0.04 7.13 6.49 1c08B1 TRP 103 HH2 -0.14 -0.04 -0.13 -0.04 7.19 6.84 1c08B1 GLY 104 H 0.23 0.53 0.26 -0.55 8.43 8.91 1c08B1 GLY 104 HA2 0.15 0.33 0.68 -0.51 4.01 4.66 1c08B1 GLY 104 HA3 0.13 -0.18 0.28 -0.51 4.01 3.73 1c08B1 GLN 105 H 0.13 0.10 0.25 -0.55 8.47 8.40 1c08B1 GLN 105 HA 0.19 0.16 0.52 -0.75 4.36 4.48 1c08B1 GLN 105 HB2 0.09 0.03 0.12 -0.04 2.15 2.35 1c08B1 GLN 105 HB3 0.09 -0.00 0.16 -0.04 2.02 2.23 1c08B1 GLN 105 HG2 0.07 -0.14 0.23 -0.04 2.40 2.52 1c08B1 GLN 105 HG3 0.06 0.21 -0.00 -0.04 2.39 2.62 1c08B1 GLN 105 HE21 0.04 -0.01 0.06 -0.04 6.97 7.01 1c08B1 GLN 105 HE22 0.05 -0.00 0.09 -0.04 7.69 7.78 1c08B1 GLY 106 H 0.15 -0.15 -0.12 -0.55 8.43 7.76 1c08B1 GLY 106 HA2 -0.32 0.19 0.34 -0.51 4.01 3.71 1c08B1 GLY 106 HA3 -0.21 0.22 0.67 -0.51 4.01 4.18 1c08B1 THR 107 H -0.11 0.50 0.28 -0.55 8.28 8.41 1c08B1 THR 107 HA -0.01 0.09 0.62 -0.75 4.39 4.33 1c08B1 THR 107 HB 0.03 -0.06 -0.20 -0.04 4.32 4.05 1c08B1 THR 107 HG23 0.04 0.01 -0.11 -0.04 1.22 1.12 1c08B1 LEU 108 H -0.00 0.15 0.09 -0.55 8.37 8.07 1c08B1 LEU 108 HA 0.03 0.14 0.68 -0.75 4.35 4.45 1c08B1 LEU 108 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 1c08B1 LEU 108 HB3 0.01 -0.03 0.13 -0.04 1.64 1.71 1c08B1 LEU 108 HG 0.04 0.09 -0.30 -0.04 1.64 1.42 1c08B1 LEU 108 HD13 0.02 0.02 -0.18 -0.04 0.93 0.75 1c08B1 LEU 108 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.77 1c08B1 VAL 109 H 0.13 0.67 0.44 -0.55 8.24 8.93 1c08B1 VAL 109 HA 0.00 0.22 0.97 -0.75 4.13 4.56 1c08B1 VAL 109 HB 0.13 0.02 0.16 -0.04 2.12 2.39 1c08B1 VAL 109 HG13 -0.07 -0.04 -0.33 -0.04 0.97 0.49 1c08B1 VAL 109 HG23 -0.19 0.07 -0.15 -0.04 0.95 0.63 1c08B1 THR 110 H 0.01 0.93 0.30 -0.55 8.28 8.97 1c08B1 THR 110 HA 0.05 0.13 1.09 -0.75 4.39 4.90 1c08B1 THR 110 HB 0.01 0.04 0.14 -0.04 4.32 4.47 1c08B1 THR 110 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.94 1c08B1 VAL 111 H 0.04 0.17 0.10 -0.55 8.24 8.00 1c08B1 VAL 111 HA 0.01 0.26 0.63 -0.75 4.13 4.28 1c08B1 VAL 111 HB 0.04 -0.08 -0.12 -0.04 2.12 1.92 1c08B1 VAL 111 HG13 0.01 -0.04 -0.61 -0.04 0.97 0.29 1c08B1 VAL 111 HG23 0.04 0.04 -0.39 -0.04 0.95 0.60 1c08B1 SER 112 H 0.00 0.74 0.30 -0.55 8.46 8.96 1c08B1 SER 112 HA 0.01 -0.00 0.38 -0.75 4.49 4.12 1c08B1 SER 112 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1c08B1 SER 112 HB3 0.01 -0.01 -0.38 -0.04 3.93 3.52 1c08B1 ALA 113 H 0.00 0.10 0.09 -0.55 8.40 8.05 1c08B1 ALA 113 HA -0.00 0.02 0.46 -0.75 4.34 4.06 1c08B1 ALA 113 HB3 0.00 0.00 0.18 -0.04 1.41 1.55 1c08B1 ALA 114 H -0.00 0.15 0.13 -0.55 8.40 8.14 1c08B1 ALA 114 HA -0.00 0.05 0.12 -0.75 4.34 3.75 1c08B1 ALA 114 HB3 0.00 0.09 -0.09 -0.04 1.41 1.37