============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 20 0.840 55.435 17.259 20.788 -99.200 -91.000 TYR 27 0.840 49.483 16.182 26.427 -99.200 -91.000 TRP 32 1.040 49.547 5.179 14.001 -99.200 -91.000 TRP6 32 1.020 51.224 6.167 12.631 -99.200 -91.000 TRP 55 1.040 47.371 -1.660 26.706 -99.200 -91.000 TRP6 55 1.020 45.808 -3.149 25.743 -99.200 -91.000 PHE 59 1.000 46.578 -0.360 16.285 -99.200 -91.000 TRP 62 1.040 56.872 7.706 26.852 -99.200 -91.000 TRP6 62 1.020 55.834 7.278 28.940 -99.200 -91.000 PHE 69 1.000 61.192 11.507 21.144 -99.200 -91.000 PHE 70 1.000 53.016 11.768 18.541 -99.200 -91.000 HIS 84 0.900 48.762 6.625 1.534 -99.200 -91.000 TYR 85 0.840 48.653 3.106 9.397 -99.200 -91.000 TRP 86 1.040 47.323 11.672 7.477 -99.200 -91.000 TRP6 86 1.020 48.256 13.667 6.619 -99.200 -91.000 TYR 90 0.840 44.188 15.381 16.905 -99.200 -91.000 PHE 103 1.000 55.143 8.934 9.369 -99.200 -91.000 TYR 104 0.840 51.439 3.059 1.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hkfA1 SER 5 HA -0.01 -0.04 0.14 -0.75 4.49 3.82 1hkfA1 SER 5 HB2 -0.02 -0.05 0.06 -0.04 3.95 3.89 1hkfA1 SER 5 HB3 0.07 0.01 0.03 -0.04 3.93 4.00 1hkfA1 LYS 6 H -0.06 0.09 0.05 -0.55 8.42 7.95 1hkfA1 LYS 6 HA -0.07 0.08 0.55 -0.75 4.32 4.12 1hkfA1 LYS 6 HB2 -0.04 -0.05 0.12 -0.04 1.87 1.86 1hkfA1 LYS 6 HB3 -0.06 -0.01 0.17 -0.04 1.79 1.85 1hkfA1 LYS 6 HG2 -0.05 0.17 -0.14 -0.04 1.46 1.40 1hkfA1 LYS 6 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 1hkfA1 LYS 6 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1hkfA1 LYS 6 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.60 1hkfA1 LYS 6 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1hkfA1 LYS 6 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.93 1hkfA1 ALA 7 H -0.10 0.24 0.25 -0.55 8.40 8.24 1hkfA1 ALA 7 HA -0.24 0.13 0.15 -0.75 4.34 3.62 1hkfA1 ALA 7 HB3 0.06 -0.02 -0.15 -0.04 1.41 1.26 1hkfA1 GLN 8 H -0.26 0.51 0.38 -0.55 8.47 8.55 1hkfA1 GLN 8 HA -0.01 0.09 0.79 -0.75 4.36 4.48 1hkfA1 GLN 8 HB2 -0.22 0.02 0.24 -0.04 2.15 2.15 1hkfA1 GLN 8 HB3 0.08 0.00 0.08 -0.04 2.02 2.14 1hkfA1 GLN 8 HG2 -0.05 -0.02 0.08 -0.04 2.40 2.38 1hkfA1 GLN 8 HG3 -0.17 0.12 0.07 -0.04 2.39 2.37 1hkfA1 GLN 8 HE21 -0.13 -0.03 0.05 -0.04 6.97 6.81 1hkfA1 GLN 8 HE22 -0.36 0.06 0.09 -0.04 7.69 7.44 1hkfA1 VAL 9 H 0.07 0.13 0.17 -0.55 8.24 8.06 1hkfA1 VAL 9 HA 0.17 0.20 0.86 -0.75 4.13 4.61 1hkfA1 VAL 9 HB 0.07 -0.04 0.17 -0.04 2.12 2.27 1hkfA1 VAL 9 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1hkfA1 VAL 9 HG23 0.11 0.01 -0.03 -0.04 0.95 1.00 1hkfA1 LEU 10 H 0.11 1.06 0.50 -0.55 8.37 9.48 1hkfA1 LEU 10 HA 0.05 0.14 0.92 -0.75 4.35 4.70 1hkfA1 LEU 10 HB2 0.02 -0.06 0.05 -0.04 1.64 1.62 1hkfA1 LEU 10 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 1hkfA1 LEU 10 HG 0.25 0.04 -0.21 -0.04 1.64 1.69 1hkfA1 LEU 10 HD13 -0.23 -0.01 -0.11 -0.04 0.93 0.54 1hkfA1 LEU 10 HD23 0.10 0.05 -0.13 -0.04 0.89 0.87 1hkfA1 GLN 11 H 0.00 0.24 0.17 -0.55 8.47 8.33 1hkfA1 GLN 11 HA -0.01 0.28 1.14 -0.75 4.36 5.02 1hkfA1 GLN 11 HB2 0.02 0.00 -0.18 -0.04 2.15 1.95 1hkfA1 GLN 11 HB3 0.01 -0.03 0.04 -0.04 2.02 2.01 1hkfA1 GLN 11 HG2 0.00 -0.04 -0.24 -0.04 2.40 2.08 1hkfA1 GLN 11 HG3 0.00 0.12 0.03 -0.04 2.39 2.50 1hkfA1 GLN 11 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1hkfA1 GLN 11 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.58 1hkfA1 SER 12 H -0.02 0.65 0.35 -0.55 8.46 8.90 1hkfA1 SER 12 HA -0.02 0.16 0.69 -0.75 4.49 4.57 1hkfA1 SER 12 HB2 -0.03 0.04 -0.27 -0.04 3.95 3.64 1hkfA1 SER 12 HB3 -0.03 -0.00 -0.14 -0.04 3.93 3.72 1hkfA1 VAL 13 H -0.02 0.22 0.17 -0.55 8.24 8.05 1hkfA1 VAL 13 HA -0.01 0.11 0.94 -0.75 4.13 4.42 1hkfA1 VAL 13 HB -0.01 0.06 0.11 -0.04 2.12 2.23 1hkfA1 VAL 13 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1hkfA1 VAL 13 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 1hkfA1 ALA 14 H -0.01 0.40 0.06 -0.55 8.40 8.31 1hkfA1 ALA 14 HA -0.01 0.12 0.18 -0.75 4.34 3.88 1hkfA1 ALA 14 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1hkfA1 GLY 15 H -0.02 0.79 0.17 -0.55 8.43 8.83 1hkfA1 GLY 15 HA2 -0.02 -0.03 0.39 -0.51 4.01 3.84 1hkfA1 GLY 15 HA3 -0.02 0.10 0.65 -0.51 4.01 4.24 1hkfA1 GLN 16 H -0.02 0.52 -0.37 -0.55 8.47 8.05 1hkfA1 GLN 16 HA -0.03 0.09 0.48 -0.75 4.36 4.14 1hkfA1 GLN 16 HB2 -0.03 -0.01 0.03 -0.04 2.15 2.10 1hkfA1 GLN 16 HB3 -0.04 -0.02 0.17 -0.04 2.02 2.09 1hkfA1 GLN 16 HG2 -0.02 0.14 -0.02 -0.04 2.40 2.46 1hkfA1 GLN 16 HG3 -0.02 -0.15 0.09 -0.04 2.39 2.27 1hkfA1 GLN 16 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1hkfA1 GLN 16 HE22 -0.02 0.06 -0.07 -0.04 7.69 7.62 1hkfA1 THR 17 H -0.05 0.18 0.21 -0.55 8.28 8.07 1hkfA1 THR 17 HA -0.07 0.24 1.06 -0.75 4.39 4.87 1hkfA1 THR 17 HB -0.06 -0.04 0.13 -0.04 4.32 4.31 1hkfA1 THR 17 HG23 -0.08 0.01 -0.29 -0.04 1.22 0.82 1hkfA1 LEU 18 H -0.09 0.80 0.30 -0.55 8.37 8.84 1hkfA1 LEU 18 HA -0.10 0.19 1.04 -0.75 4.35 4.73 1hkfA1 LEU 18 HB2 -0.09 -0.03 -0.11 -0.04 1.64 1.37 1hkfA1 LEU 18 HB3 -0.12 -0.02 0.02 -0.04 1.64 1.48 1hkfA1 LEU 18 HG -0.22 0.02 -0.54 -0.04 1.64 0.86 1hkfA1 LEU 18 HD13 -0.11 -0.07 0.06 -0.04 0.93 0.76 1hkfA1 LEU 18 HD23 -0.12 -0.01 -0.20 -0.04 0.89 0.52 1hkfA1 THR 19 H -0.13 0.22 0.16 -0.55 8.28 7.98 1hkfA1 THR 19 HA -0.18 0.35 0.95 -0.75 4.39 4.76 1hkfA1 THR 19 HB -0.10 -0.03 0.12 -0.04 4.32 4.26 1hkfA1 THR 19 HG23 -0.08 -0.01 -0.18 -0.04 1.22 0.91 1hkfA1 VAL 20 H -0.33 0.75 0.27 -0.55 8.24 8.39 1hkfA1 VAL 20 HA -0.31 0.17 0.94 -0.75 4.13 4.18 1hkfA1 VAL 20 HB -0.86 -0.07 0.07 -0.04 2.12 1.22 1hkfA1 VAL 20 HG13 -0.70 0.01 -0.19 -0.04 0.97 0.05 1hkfA1 VAL 20 HG23 -0.59 0.00 -0.28 -0.04 0.95 0.04 1hkfA1 ARG 21 H -0.18 0.19 0.13 -0.55 8.46 8.04 1hkfA1 ARG 21 HA -0.13 0.32 1.10 -0.75 4.34 4.87 1hkfA1 ARG 21 HB2 -0.18 -0.03 0.11 -0.04 1.90 1.76 1hkfA1 ARG 21 HB3 -0.25 0.02 -0.09 -0.04 1.80 1.43 1hkfA1 ARG 21 HG2 -0.28 0.03 -0.11 -0.04 1.67 1.27 1hkfA1 ARG 21 HG3 -0.05 -0.04 -0.15 -0.04 1.67 1.39 1hkfA1 ARG 21 HD2 -0.13 -0.01 -0.10 -0.04 3.22 2.93 1hkfA1 ARG 21 HD3 -0.19 -0.01 -0.05 -0.04 3.22 2.93 1hkfA1 CYS 22 H -0.31 0.63 0.27 -0.55 8.50 8.54 1hkfA1 CYS 22 HA -0.00 0.11 0.83 -0.75 4.58 4.77 1hkfA1 CYS 22 HB2 -1.07 -0.05 0.07 -0.04 2.97 1.88 1hkfA1 CYS 22 HB3 0.00 0.08 -0.03 -0.04 2.97 2.98 1hkfA1 GLN 23 H 0.04 0.11 0.10 -0.55 8.47 8.18 1hkfA1 GLN 23 HA 0.06 0.18 1.11 -0.75 4.36 4.96 1hkfA1 GLN 23 HB2 -0.01 0.18 0.21 -0.04 2.15 2.49 1hkfA1 GLN 23 HB3 -0.02 -0.08 0.05 -0.04 2.02 1.93 1hkfA1 GLN 23 HG2 0.01 -0.08 0.07 -0.04 2.40 2.36 1hkfA1 GLN 23 HG3 0.04 0.02 -0.18 -0.04 2.39 2.22 1hkfA1 GLN 23 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 1hkfA1 GLN 23 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1hkfA1 TYR 24 H -0.28 0.68 0.29 -0.55 8.29 8.43 1hkfA1 TYR 24 HA 0.08 0.07 0.54 -0.75 4.56 4.49 1hkfA1 TYR 24 HB2 0.07 0.06 -0.01 -0.04 3.06 3.14 1hkfA1 TYR 24 HB3 0.14 0.06 -0.23 -0.04 2.98 2.91 1hkfA1 TYR 24 HD2 0.19 0.19 -0.41 -0.04 7.15 7.08 1hkfA1 TYR 24 HE2 0.21 -0.07 -0.23 -0.04 6.85 6.72 1hkfA1 PRO 25 HA 0.07 0.13 0.66 -0.51 4.44 4.80 1hkfA1 PRO 25 HB2 0.07 0.07 0.06 -0.04 2.28 2.44 1hkfA1 PRO 25 HB3 0.06 -0.02 0.10 -0.04 2.02 2.12 1hkfA1 PRO 25 HG2 0.09 0.04 -0.02 -0.04 2.03 2.10 1hkfA1 PRO 25 HG3 0.07 0.02 0.05 -0.04 2.03 2.13 1hkfA1 PRO 25 HD2 0.19 0.08 0.16 -0.04 3.68 4.08 1hkfA1 PRO 25 HD3 0.13 0.11 0.14 -0.04 3.65 3.99 1hkfA1 PRO 26 HA 0.14 0.06 0.46 -0.51 4.44 4.58 1hkfA1 PRO 26 HB2 0.05 -0.04 0.07 -0.04 2.28 2.32 1hkfA1 PRO 26 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 1hkfA1 PRO 26 HG2 0.04 0.02 0.11 -0.04 2.03 2.16 1hkfA1 PRO 26 HG3 0.05 0.11 0.12 -0.04 2.03 2.27 1hkfA1 PRO 26 HD2 0.05 0.08 0.20 -0.04 3.68 3.97 1hkfA1 PRO 26 HD3 0.05 0.13 0.29 -0.04 3.65 4.08 1hkfA1 THR 27 H 0.08 0.21 0.11 -0.55 8.28 8.12 1hkfA1 THR 27 HA 0.03 0.23 0.90 -0.75 4.39 4.80 1hkfA1 THR 27 HB 0.00 -0.10 0.19 -0.04 4.32 4.37 1hkfA1 THR 27 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 1hkfA1 GLY 28 H 0.04 0.09 -0.11 -0.55 8.43 7.92 1hkfA1 GLY 28 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 1hkfA1 GLY 28 HA3 0.03 -0.01 0.40 -0.51 4.01 3.92 1hkfA1 SER 29 H 0.03 0.12 0.20 -0.55 8.46 8.26 1hkfA1 SER 29 HA 0.03 0.12 0.52 -0.75 4.49 4.41 1hkfA1 SER 29 HB2 0.02 0.01 0.14 -0.04 3.95 4.09 1hkfA1 SER 29 HB3 0.02 -0.03 0.12 -0.04 3.93 3.99 1hkfA1 LEU 30 H 0.03 0.33 -0.19 -0.55 8.37 8.00 1hkfA1 LEU 30 HA 0.04 0.08 0.73 -0.75 4.35 4.45 1hkfA1 LEU 30 HB2 0.01 0.23 0.18 -0.04 1.64 2.02 1hkfA1 LEU 30 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 1hkfA1 LEU 30 HG 0.02 -0.06 -0.01 -0.04 1.64 1.54 1hkfA1 LEU 30 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1hkfA1 LEU 30 HD23 0.02 0.02 0.05 -0.04 0.89 0.93 1hkfA1 TYR 31 H 0.10 0.14 0.16 -0.55 8.29 8.14 1hkfA1 TYR 31 HA -0.04 0.23 1.08 -0.75 4.56 5.07 1hkfA1 TYR 31 HB2 -0.04 0.01 -0.05 -0.04 3.06 2.95 1hkfA1 TYR 31 HB3 -0.04 -0.00 0.09 -0.04 2.98 2.98 1hkfA1 TYR 31 HD2 -0.06 0.02 -0.19 -0.04 7.15 6.87 1hkfA1 TYR 31 HE2 -0.10 -0.06 -0.40 -0.04 6.85 6.25 1hkfA1 GLU 32 H -0.62 0.17 0.08 -0.55 8.60 7.68 1hkfA1 GLU 32 HA -0.24 0.18 0.80 -0.75 4.29 4.27 1hkfA1 GLU 32 HB2 -0.49 -0.06 0.06 -0.04 2.09 1.56 1hkfA1 GLU 32 HB3 -0.28 0.07 -0.07 -0.04 1.99 1.66 1hkfA1 GLU 32 HG2 -0.13 -0.03 -0.11 -0.04 2.34 2.03 1hkfA1 GLU 32 HG3 -0.18 -0.02 -0.14 -0.04 2.34 1.96 1hkfA1 LYS 33 H -0.13 0.16 0.15 -0.55 8.42 8.05 1hkfA1 LYS 33 HA -0.10 0.20 0.53 -0.75 4.32 4.19 1hkfA1 LYS 33 HB2 0.03 -0.08 0.06 -0.04 1.87 1.83 1hkfA1 LYS 33 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 1hkfA1 LYS 33 HG2 0.11 0.06 0.12 -0.04 1.46 1.71 1hkfA1 LYS 33 HG3 0.02 0.01 0.08 -0.04 1.46 1.52 1hkfA1 LYS 33 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 1hkfA1 LYS 33 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 1hkfA1 LYS 33 HE2 0.05 0.09 0.08 -0.04 2.99 3.17 1hkfA1 LYS 33 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1hkfA1 LYS 34 H -0.12 0.42 0.36 -0.55 8.42 8.53 1hkfA1 LYS 34 HA -0.32 0.29 0.98 -0.75 4.32 4.52 1hkfA1 LYS 34 HB2 -0.56 -0.15 0.11 -0.04 1.87 1.23 1hkfA1 LYS 34 HB3 -1.87 0.03 0.04 -0.04 1.79 -0.04 1hkfA1 LYS 34 HG2 -0.42 0.10 -0.05 -0.04 1.46 1.05 1hkfA1 LYS 34 HG3 -0.55 -0.12 -0.07 -0.04 1.46 0.68 1hkfA1 LYS 34 HD2 -0.64 -0.00 -0.09 -0.04 1.69 0.92 1hkfA1 LYS 34 HD3 -0.51 0.13 -0.38 -0.04 1.68 0.88 1hkfA1 LYS 34 HE2 -0.76 -0.08 -0.17 -0.04 2.99 1.94 1hkfA1 LYS 34 HE3 -1.12 -0.01 -0.14 -0.04 2.99 1.68 1hkfA1 GLY 35 H 0.07 0.75 0.40 -0.55 8.43 9.11 1hkfA1 GLY 35 HA2 0.19 0.25 1.06 -0.51 4.01 5.00 1hkfA1 GLY 35 HA3 0.33 -0.02 0.29 -0.51 4.01 4.10 1hkfA1 TRP 36 H 0.35 0.57 0.36 -0.55 7.97 8.70 1hkfA1 TRP 36 HA 0.25 0.27 0.99 -0.75 4.62 5.38 1hkfA1 TRP 36 HB2 0.21 -0.01 -0.06 -0.04 3.23 3.33 1hkfA1 TRP 36 HB3 0.09 -0.04 0.13 -0.04 3.23 3.38 1hkfA1 TRP 36 HD1 -0.07 -0.03 -0.15 -0.04 7.22 6.92 1hkfA1 TRP 36 HE1 -0.21 0.01 -0.17 -0.04 10.20 9.79 1hkfA1 TRP 36 HE3 0.23 0.02 -0.06 -0.04 7.59 7.73 1hkfA1 TRP 36 HZ2 -0.61 0.00 -0.18 -0.04 7.44 6.61 1hkfA1 TRP 36 HZ3 0.01 -0.01 -0.22 -0.04 7.13 6.86 1hkfA1 TRP 36 HH2 -0.47 -0.01 -0.19 -0.04 7.19 6.48 1hkfA1 CYS 37 H -0.15 0.56 0.33 -0.55 8.50 8.70 1hkfA1 CYS 37 HA -0.11 0.17 0.92 -0.75 4.58 4.81 1hkfA1 CYS 37 HB2 -0.04 0.03 -0.73 -0.04 2.97 2.19 1hkfA1 CYS 37 HB3 0.04 -0.08 -0.43 -0.04 2.97 2.46 1hkfA1 LYS 38 H -0.19 0.52 0.24 -0.55 8.42 8.44 1hkfA1 LYS 38 HA -0.66 0.21 1.12 -0.75 4.32 4.23 1hkfA1 LYS 38 HB2 -0.51 -0.04 -0.01 -0.04 1.87 1.27 1hkfA1 LYS 38 HB3 -0.26 -0.07 0.10 -0.04 1.79 1.52 1hkfA1 LYS 38 HG2 -0.37 0.12 -0.15 -0.04 1.46 1.02 1hkfA1 LYS 38 HG3 -1.26 0.12 0.02 -0.04 1.46 0.30 1hkfA1 LYS 38 HD2 -0.25 -0.06 -0.06 -0.04 1.69 1.27 1hkfA1 LYS 38 HD3 -0.16 -0.07 -0.04 -0.04 1.68 1.36 1hkfA1 LYS 38 HE2 -0.26 -0.08 -0.01 -0.04 2.99 2.60 1hkfA1 LYS 38 HE3 -0.22 0.09 -0.29 -0.04 2.99 2.53 1hkfA1 GLU 39 H -0.16 0.63 0.27 -0.55 8.60 8.80 1hkfA1 GLU 39 HA 0.03 0.02 0.54 -0.75 4.29 4.12 1hkfA1 GLU 39 HB2 0.09 -0.02 0.17 -0.04 2.09 2.29 1hkfA1 GLU 39 HB3 0.07 -0.01 -0.10 -0.04 1.99 1.91 1hkfA1 GLU 39 HG2 0.25 0.06 -0.06 -0.04 2.34 2.56 1hkfA1 GLU 39 HG3 0.42 -0.04 -0.12 -0.04 2.34 2.56 1hkfA1 ALA 40 H -0.01 0.68 0.51 -0.55 8.40 9.04 1hkfA1 ALA 40 HA -0.02 0.18 0.86 -0.75 4.34 4.60 1hkfA1 ALA 40 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40 1hkfA1 SER 41 H 0.01 0.42 0.37 -0.55 8.46 8.71 1hkfA1 SER 41 HA 0.01 0.19 0.58 -0.75 4.49 4.52 1hkfA1 SER 41 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 1hkfA1 SER 41 HB3 -0.00 0.13 -0.22 -0.04 3.93 3.79 1hkfA1 ALA 42 H 0.00 0.19 0.14 -0.55 8.40 8.19 1hkfA1 ALA 42 HA 0.03 0.14 0.40 -0.75 4.34 4.16 1hkfA1 ALA 42 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1hkfA1 LEU 43 H -0.01 -0.06 -0.50 -0.55 8.37 7.24 1hkfA1 LEU 43 HA -0.05 0.37 1.05 -0.75 4.35 4.97 1hkfA1 LEU 43 HB2 -0.02 -0.04 -0.03 -0.04 1.64 1.50 1hkfA1 LEU 43 HB3 -0.04 0.03 0.15 -0.04 1.64 1.74 1hkfA1 LEU 43 HG -0.02 -0.12 -0.40 -0.04 1.64 1.06 1hkfA1 LEU 43 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.82 1hkfA1 LEU 43 HD23 -0.04 0.09 -0.01 -0.04 0.89 0.90 1hkfA1 VAL 44 H -0.02 0.30 -0.19 -0.55 8.24 7.79 1hkfA1 VAL 44 HA -0.04 0.20 0.71 -0.75 4.13 4.24 1hkfA1 VAL 44 HB -0.02 -0.14 0.08 -0.04 2.12 2.01 1hkfA1 VAL 44 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.78 1hkfA1 VAL 44 HG23 -0.02 0.00 -0.24 -0.04 0.95 0.65 1hkfA1 CYS 45 H -0.06 0.31 -0.02 -0.55 8.50 8.19 1hkfA1 CYS 45 HA -0.03 0.20 0.65 -0.75 4.58 4.65 1hkfA1 CYS 45 HB2 -0.13 0.01 -0.24 -0.04 2.97 2.57 1hkfA1 CYS 45 HB3 -0.09 -0.00 -0.04 -0.04 2.97 2.80 1hkfA1 ILE 46 H -0.06 0.53 0.13 -0.55 8.25 8.31 1hkfA1 ILE 46 HA -0.03 0.03 0.55 -0.75 4.18 3.97 1hkfA1 ILE 46 HB -0.07 0.04 0.16 -0.04 1.89 1.99 1hkfA1 ILE 46 HG12 -0.03 -0.04 -0.07 -0.04 1.49 1.31 1hkfA1 ILE 46 HG13 -0.04 0.03 0.02 -0.04 1.21 1.18 1hkfA1 ILE 46 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.74 1hkfA1 ILE 46 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 1hkfA1 ARG 47 H -0.02 0.11 0.18 -0.55 8.46 8.18 1hkfA1 ARG 47 HA 0.02 0.07 0.43 -0.75 4.34 4.10 1hkfA1 ARG 47 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 1hkfA1 ARG 47 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.83 1hkfA1 ARG 47 HG2 0.00 -0.02 -0.16 -0.04 1.67 1.46 1hkfA1 ARG 47 HG3 0.05 -0.01 -0.36 -0.04 1.67 1.31 1hkfA1 ARG 47 HD2 0.11 0.05 -0.09 -0.04 3.22 3.24 1hkfA1 ARG 47 HD3 0.11 0.06 -0.06 -0.04 3.22 3.29 1hkfA1 LEU 48 H 0.03 0.66 0.53 -0.55 8.37 9.05 1hkfA1 LEU 48 HA -0.10 0.13 0.85 -0.75 4.35 4.47 1hkfA1 LEU 48 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 1hkfA1 LEU 48 HB3 -0.90 -0.03 0.02 -0.04 1.64 0.69 1hkfA1 LEU 48 HG -0.14 0.05 0.02 -0.04 1.64 1.53 1hkfA1 LEU 48 HD13 -0.16 -0.01 -0.12 -0.04 0.93 0.60 1hkfA1 LEU 48 HD23 -0.19 0.01 -0.10 -0.04 0.89 0.57 1hkfA1 VAL 49 H 0.14 0.29 0.31 -0.55 8.24 8.44 1hkfA1 VAL 49 HA 0.13 0.12 0.58 -0.75 4.13 4.20 1hkfA1 VAL 49 HB 0.20 0.20 -0.23 -0.04 2.12 2.25 1hkfA1 VAL 49 HG13 0.23 -0.04 -0.22 -0.04 0.97 0.89 1hkfA1 VAL 49 HG23 0.15 0.01 -0.15 -0.04 0.95 0.92 1hkfA1 THR 50 H 0.11 0.29 0.14 -0.55 8.28 8.27 1hkfA1 THR 50 HA 0.09 0.29 1.04 -0.75 4.39 5.05 1hkfA1 THR 50 HB 0.04 -0.05 -0.02 -0.04 4.32 4.24 1hkfA1 THR 50 HG23 0.00 0.01 -0.23 -0.04 1.22 0.97 1hkfA1 SER 51 H -0.01 0.71 0.30 -0.55 8.46 8.92 1hkfA1 SER 51 HA 0.03 0.09 0.87 -0.75 4.49 4.73 1hkfA1 SER 51 HB2 -0.03 0.00 0.04 -0.04 3.95 3.93 1hkfA1 SER 51 HB3 -0.07 -0.06 0.24 -0.04 3.93 4.00 1hkfA1 SER 52 H 0.02 0.15 0.13 -0.55 8.46 8.21 1hkfA1 SER 52 HA 0.12 0.14 0.70 -0.75 4.49 4.69 1hkfA1 SER 52 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1hkfA1 SER 52 HB3 0.01 0.02 0.02 -0.04 3.93 3.95 1hkfA1 LYS 53 H -0.09 0.11 0.06 -0.55 8.42 7.94 1hkfA1 LYS 53 HA -0.66 0.20 0.64 -0.75 4.32 3.74 1hkfA1 LYS 53 HB2 -0.15 -0.09 -0.02 -0.04 1.87 1.57 1hkfA1 LYS 53 HB3 -0.24 0.10 0.02 -0.04 1.79 1.63 1hkfA1 LYS 53 HG2 -0.16 0.16 0.03 -0.04 1.46 1.44 1hkfA1 LYS 53 HG3 -0.08 -0.11 -0.38 -0.04 1.46 0.85 1hkfA1 LYS 53 HD2 -0.11 0.03 -0.01 -0.04 1.69 1.55 1hkfA1 LYS 53 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.55 1hkfA1 LYS 53 HE2 -0.04 -0.04 -0.07 -0.04 2.99 2.80 1hkfA1 LYS 53 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1hkfA1 PRO 54 HA -0.33 0.06 0.52 -0.51 4.44 4.18 1hkfA1 PRO 54 HB2 -0.19 0.01 0.04 -0.04 2.28 2.09 1hkfA1 PRO 54 HB3 -0.19 0.01 0.08 -0.04 2.02 1.88 1hkfA1 PRO 54 HG2 -0.26 0.04 0.06 -0.04 2.03 1.83 1hkfA1 PRO 54 HG3 -0.28 0.06 0.04 -0.04 2.03 1.81 1hkfA1 PRO 54 HD2 -0.49 0.10 0.18 -0.04 3.68 3.42 1hkfA1 PRO 54 HD3 -1.43 0.15 0.09 -0.04 3.65 2.42 1hkfA1 ARG 55 H -0.56 0.78 0.45 -0.55 8.46 8.58 1hkfA1 ARG 55 HA -1.93 -0.02 0.41 -0.75 4.34 2.05 1hkfA1 ARG 55 HB2 -0.17 0.12 -0.16 -0.04 1.90 1.65 1hkfA1 ARG 55 HB3 -0.03 -0.02 0.19 -0.04 1.80 1.90 1hkfA1 ARG 55 HG2 -0.13 -0.00 0.07 -0.04 1.67 1.57 1hkfA1 ARG 55 HG3 -0.24 -0.05 0.11 -0.04 1.67 1.45 1hkfA1 ARG 55 HD2 0.13 0.02 0.01 -0.04 3.22 3.33 1hkfA1 ARG 55 HD3 0.04 -0.06 0.01 -0.04 3.22 3.16 1hkfA1 THR 56 H -0.49 0.09 0.01 -0.55 8.28 7.35 1hkfA1 THR 56 HA 0.01 0.23 0.97 -0.75 4.39 4.85 1hkfA1 THR 56 HB 0.01 -0.04 -0.04 -0.04 4.32 4.21 1hkfA1 THR 56 HG23 -0.09 0.04 -0.15 -0.04 1.22 0.99 1hkfA1 MET 57 H 0.19 0.18 0.07 -0.55 8.47 8.36 1hkfA1 MET 57 HA 0.40 0.17 0.61 -0.75 4.52 4.95 1hkfA1 MET 57 HB2 0.19 -0.03 0.24 -0.04 2.15 2.51 1hkfA1 MET 57 HB3 0.25 0.03 0.12 -0.04 2.03 2.38 1hkfA1 MET 57 HG2 0.35 -0.02 -0.02 -0.04 2.63 2.90 1hkfA1 MET 57 HG3 0.16 0.00 0.05 -0.04 2.56 2.74 1hkfA1 MET 57 HE3 0.08 -0.00 -0.00 -0.04 2.10 2.13 1hkfA1 ALA 58 H 0.18 0.59 -0.08 -0.55 8.40 8.54 1hkfA1 ALA 58 HA 0.16 -0.04 0.50 -0.75 4.34 4.21 1hkfA1 ALA 58 HB3 0.10 0.02 0.19 -0.04 1.41 1.68 1hkfA1 TRP 59 H 0.37 0.11 0.31 -0.55 7.97 8.21 1hkfA1 TRP 59 HA 0.08 0.13 0.41 -0.75 4.62 4.49 1hkfA1 TRP 59 HB2 0.06 0.11 0.25 -0.04 3.23 3.60 1hkfA1 TRP 59 HB3 0.06 -0.08 0.25 -0.04 3.23 3.42 1hkfA1 TRP 59 HD1 0.05 0.03 -0.00 -0.04 7.22 7.25 1hkfA1 TRP 59 HE1 0.02 -0.01 -0.00 -0.04 10.20 10.16 1hkfA1 TRP 59 HE3 0.06 0.04 0.28 -0.04 7.59 7.92 1hkfA1 TRP 59 HZ2 0.01 0.02 0.01 -0.04 7.44 7.43 1hkfA1 TRP 59 HZ3 0.03 0.09 0.14 -0.04 7.13 7.36 1hkfA1 TRP 59 HH2 0.01 0.02 0.05 -0.04 7.19 7.23 1hkfA1 THR 60 H 1.08 -0.05 0.19 -0.55 8.28 8.95 1hkfA1 THR 60 HA 0.53 -0.09 0.41 -0.75 4.39 4.48 1hkfA1 THR 60 HB 0.23 -0.05 0.19 -0.04 4.32 4.65 1hkfA1 THR 60 HG23 0.22 0.00 -0.25 -0.04 1.22 1.15 1hkfA1 SER 61 H -0.76 -0.01 0.18 -0.55 8.46 7.32 1hkfA1 SER 61 HA -0.53 0.00 0.34 -0.75 4.49 3.55 1hkfA1 SER 61 HB2 0.05 -0.01 0.00 -0.04 3.95 3.95 1hkfA1 SER 61 HB3 -0.01 0.36 0.01 -0.04 3.93 4.25 1hkfA1 ARG 62 H -0.47 0.13 0.20 -0.55 8.46 7.76 1hkfA1 ARG 62 HA -0.43 0.03 0.36 -0.75 4.34 3.55 1hkfA1 ARG 62 HB2 -1.05 0.04 0.05 -0.04 1.90 0.91 1hkfA1 ARG 62 HB3 -0.42 0.10 0.15 -0.04 1.80 1.59 1hkfA1 ARG 62 HG2 -0.24 -0.02 0.01 -0.04 1.67 1.39 1hkfA1 ARG 62 HG3 -0.32 -0.10 0.14 -0.04 1.67 1.35 1hkfA1 ARG 62 HD2 -0.13 -0.03 0.02 -0.04 3.22 3.03 1hkfA1 ARG 62 HD3 -0.22 -0.02 0.03 -0.04 3.22 2.97 1hkfA1 PHE 63 H -0.38 0.29 -0.53 -0.55 8.34 7.16 1hkfA1 PHE 63 HA -0.11 0.34 1.16 -0.75 4.62 5.25 1hkfA1 PHE 63 HB2 0.04 0.12 -0.08 -0.04 3.15 3.19 1hkfA1 PHE 63 HB3 0.06 -0.04 -0.03 -0.04 3.06 3.00 1hkfA1 PHE 63 HD2 0.07 0.17 0.01 -0.04 7.28 7.49 1hkfA1 PHE 63 HE2 0.11 -0.01 -0.02 -0.04 7.38 7.42 1hkfA1 PHE 63 HZ 0.10 -0.01 -0.03 -0.04 7.32 7.34 1hkfA1 THR 64 H 0.01 0.48 0.37 -0.55 8.28 8.59 1hkfA1 THR 64 HA 0.06 0.50 0.92 -0.75 4.39 5.12 1hkfA1 THR 64 HB 0.07 0.01 0.01 -0.04 4.32 4.36 1hkfA1 THR 64 HG23 -0.23 -0.03 -0.39 -0.04 1.22 0.53 1hkfA1 ILE 65 H 0.14 0.48 0.30 -0.55 8.25 8.62 1hkfA1 ILE 65 HA 0.15 0.33 1.01 -0.75 4.18 4.91 1hkfA1 ILE 65 HB 0.11 -0.02 -0.06 -0.04 1.89 1.87 1hkfA1 ILE 65 HG12 0.25 0.01 -0.16 -0.04 1.49 1.54 1hkfA1 ILE 65 HG13 0.13 0.04 -0.47 -0.04 1.21 0.88 1hkfA1 ILE 65 HG23 0.14 -0.05 -0.30 -0.04 0.93 0.68 1hkfA1 ILE 65 HD13 0.14 -0.03 -0.38 -0.04 0.88 0.57 1hkfA1 TRP 66 H 0.32 0.58 0.31 -0.55 7.97 8.63 1hkfA1 TRP 66 HA 0.06 0.28 1.04 -0.75 4.62 5.25 1hkfA1 TRP 66 HB2 0.04 0.04 0.01 -0.04 3.23 3.29 1hkfA1 TRP 66 HB3 0.05 -0.02 0.17 -0.04 3.23 3.38 1hkfA1 TRP 66 HD1 -0.03 -0.02 -0.16 -0.04 7.22 6.97 1hkfA1 TRP 66 HE1 -0.04 -0.02 -0.11 -0.04 10.20 9.99 1hkfA1 TRP 66 HE3 0.04 0.11 -0.03 -0.04 7.59 7.67 1hkfA1 TRP 66 HZ2 -0.00 -0.00 -0.02 -0.04 7.44 7.37 1hkfA1 TRP 66 HZ3 0.03 -0.04 -0.44 -0.04 7.13 6.63 1hkfA1 TRP 66 HH2 0.01 0.09 -0.06 -0.04 7.19 7.19 1hkfA1 ASP 67 H -0.63 0.20 0.18 -0.55 8.40 7.61 1hkfA1 ASP 67 HA -0.03 0.22 1.16 -0.75 4.63 5.24 1hkfA1 ASP 67 HB2 -0.03 0.02 -0.06 -0.04 2.71 2.60 1hkfA1 ASP 67 HB3 -0.11 -0.02 0.11 -0.04 2.70 2.64 1hkfA1 ASP 68 H -0.15 0.53 0.19 -0.55 8.40 8.42 1hkfA1 ASP 68 HA -0.18 0.20 1.06 -0.75 4.63 4.95 1hkfA1 ASP 68 HB2 -0.05 0.06 -0.07 -0.04 2.71 2.61 1hkfA1 ASP 68 HB3 -0.08 0.05 0.17 -0.04 2.70 2.79 1hkfA1 PRO 69 HA 0.23 0.09 0.37 -0.51 4.44 4.62 1hkfA1 PRO 69 HB2 0.10 0.03 0.03 -0.04 2.28 2.40 1hkfA1 PRO 69 HB3 0.19 0.09 0.05 -0.04 2.02 2.31 1hkfA1 PRO 69 HG2 0.25 0.09 0.02 -0.04 2.03 2.35 1hkfA1 PRO 69 HG3 0.27 0.08 -0.02 -0.04 2.03 2.32 1hkfA1 PRO 69 HD2 0.01 0.12 0.18 -0.04 3.68 3.94 1hkfA1 PRO 69 HD3 0.06 0.13 -0.07 -0.04 3.65 3.73 1hkfA1 ASP 70 H 0.02 0.09 -0.22 -0.55 8.40 7.74 1hkfA1 ASP 70 HA 0.03 0.10 0.42 -0.75 4.63 4.42 1hkfA1 ASP 70 HB2 0.02 -0.03 -0.03 -0.04 2.71 2.63 1hkfA1 ASP 70 HB3 0.03 0.04 0.01 -0.04 2.70 2.74 1hkfA1 ALA 71 H -0.06 0.33 -0.29 -0.55 8.40 7.83 1hkfA1 ALA 71 HA 0.01 0.14 0.72 -0.75 4.34 4.46 1hkfA1 ALA 71 HB3 -0.24 0.01 0.09 -0.04 1.41 1.23 1hkfA1 GLY 72 H -0.12 0.13 -0.07 -0.55 8.43 7.82 1hkfA1 GLY 72 HA2 -0.35 0.08 0.33 -0.51 4.01 3.56 1hkfA1 GLY 72 HA3 -0.10 0.12 0.65 -0.51 4.01 4.17 1hkfA1 PHE 73 H -0.37 0.25 0.00 -0.55 8.34 7.68 1hkfA1 PHE 73 HA -0.22 0.18 0.57 -0.75 4.62 4.40 1hkfA1 PHE 73 HB2 -0.06 0.03 -0.17 -0.04 3.15 2.91 1hkfA1 PHE 73 HB3 -0.11 0.07 -0.18 -0.04 3.06 2.80 1hkfA1 PHE 73 HD2 -0.02 0.14 -0.42 -0.04 7.28 6.94 1hkfA1 PHE 73 HE2 0.04 0.00 -0.13 -0.04 7.38 7.26 1hkfA1 PHE 73 HZ 0.05 -0.02 -0.09 -0.04 7.32 7.22 1hkfA1 PHE 74 H 0.33 0.57 0.31 -0.55 8.34 9.01 1hkfA1 PHE 74 HA 0.05 0.17 1.02 -0.75 4.62 5.11 1hkfA1 PHE 74 HB2 0.09 0.01 -0.00 -0.04 3.15 3.21 1hkfA1 PHE 74 HB3 0.16 -0.08 0.03 -0.04 3.06 3.13 1hkfA1 PHE 74 HD2 0.26 -0.00 -0.19 -0.04 7.28 7.31 1hkfA1 PHE 74 HE2 0.18 0.03 -0.17 -0.04 7.38 7.37 1hkfA1 PHE 74 HZ 0.21 -0.01 -0.09 -0.04 7.32 7.39 1hkfA1 THR 75 H 0.35 0.58 0.33 -0.55 8.28 8.99 1hkfA1 THR 75 HA 0.00 0.34 1.18 -0.75 4.39 5.15 1hkfA1 THR 75 HB 0.24 -0.07 0.12 -0.04 4.32 4.57 1hkfA1 THR 75 HG23 0.00 -0.00 -0.30 -0.04 1.22 0.88 1hkfA1 VAL 76 H -0.24 0.75 0.34 -0.55 8.24 8.55 1hkfA1 VAL 76 HA -0.06 0.27 0.98 -0.75 4.13 4.57 1hkfA1 VAL 76 HB -0.92 -0.08 0.10 -0.04 2.12 1.18 1hkfA1 VAL 76 HG13 -1.08 0.01 -0.18 -0.04 0.97 -0.32 1hkfA1 VAL 76 HG23 -0.10 -0.00 -0.10 -0.04 0.95 0.71 1hkfA1 THR 77 H -0.10 0.65 0.31 -0.55 8.28 8.60 1hkfA1 THR 77 HA -0.16 0.33 1.04 -0.75 4.39 4.84 1hkfA1 THR 77 HB -0.06 -0.03 0.04 -0.04 4.32 4.23 1hkfA1 THR 77 HG23 -0.09 -0.01 -0.19 -0.04 1.22 0.89 1hkfA1 MET 78 H -0.14 0.73 0.27 -0.55 8.47 8.78 1hkfA1 MET 78 HA -0.04 0.27 0.82 -0.75 4.52 4.81 1hkfA1 MET 78 HB2 -0.06 -0.09 0.11 -0.04 2.15 2.07 1hkfA1 MET 78 HB3 0.04 0.02 -0.07 -0.04 2.03 1.98 1hkfA1 MET 78 HG2 0.61 0.04 -0.07 -0.04 2.63 3.17 1hkfA1 MET 78 HG3 -0.06 -0.03 -0.26 -0.04 2.56 2.16 1hkfA1 MET 78 HE3 0.44 0.02 -0.10 -0.04 2.10 2.42 1hkfA1 THR 79 H -0.22 0.57 0.20 -0.55 8.28 8.28 1hkfA1 THR 79 HA -0.10 0.11 1.02 -0.75 4.39 4.67 1hkfA1 THR 79 HB -0.10 -0.06 0.10 -0.04 4.32 4.22 1hkfA1 THR 79 HG23 -0.12 0.02 -0.11 -0.04 1.22 0.97 1hkfA1 ASP 80 H -0.07 0.17 0.05 -0.55 8.40 8.00 1hkfA1 ASP 80 HA -0.05 0.11 0.31 -0.75 4.63 4.26 1hkfA1 ASP 80 HB2 -0.08 -0.05 -0.13 -0.04 2.71 2.41 1hkfA1 ASP 80 HB3 -0.10 0.14 -0.10 -0.04 2.70 2.60 1hkfA1 LEU 81 H -0.04 0.68 -0.13 -0.55 8.37 8.33 1hkfA1 LEU 81 HA -0.01 0.07 0.23 -0.75 4.35 3.89 1hkfA1 LEU 81 HB2 -0.02 -0.03 -0.15 -0.04 1.64 1.39 1hkfA1 LEU 81 HB3 -0.01 -0.01 -0.22 -0.04 1.64 1.36 1hkfA1 LEU 81 HG -0.04 0.18 -0.22 -0.04 1.64 1.51 1hkfA1 LEU 81 HD13 -0.04 -0.03 -0.34 -0.04 0.93 0.47 1hkfA1 LEU 81 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 1hkfA1 ARG 82 H 0.02 0.23 0.18 -0.55 8.46 8.34 1hkfA1 ARG 82 HA 0.00 0.13 0.78 -0.75 4.34 4.50 1hkfA1 ARG 82 HB2 0.03 0.04 0.06 -0.04 1.90 1.98 1hkfA1 ARG 82 HB3 0.02 -0.12 0.07 -0.04 1.80 1.73 1hkfA1 ARG 82 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 1hkfA1 ARG 82 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 1hkfA1 ARG 82 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.17 1hkfA1 ARG 82 HD3 -0.01 0.02 -0.10 -0.04 3.22 3.09 1hkfA1 GLU 83 H 0.01 0.19 0.13 -0.55 8.60 8.38 1hkfA1 GLU 83 HA 0.01 0.20 0.34 -0.75 4.29 4.09 1hkfA1 GLU 83 HB2 0.01 -0.01 0.15 -0.04 2.09 2.19 1hkfA1 GLU 83 HB3 0.02 -0.03 0.14 -0.04 1.99 2.07 1hkfA1 GLU 83 HG2 0.02 0.03 -0.07 -0.04 2.34 2.28 1hkfA1 GLU 83 HG3 0.01 0.09 0.12 -0.04 2.34 2.52 1hkfA1 GLU 84 H 0.03 0.02 -0.26 -0.55 8.60 7.85 1hkfA1 GLU 84 HA 0.03 0.12 0.39 -0.75 4.29 4.08 1hkfA1 GLU 84 HB2 0.05 -0.04 -0.02 -0.04 2.09 2.03 1hkfA1 GLU 84 HB3 0.05 0.08 0.07 -0.04 1.99 2.14 1hkfA1 GLU 84 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 1hkfA1 GLU 84 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 1hkfA1 ASP 85 H 0.06 0.53 -0.42 -0.55 8.40 8.02 1hkfA1 ASP 85 HA 0.18 0.12 0.58 -0.75 4.63 4.75 1hkfA1 ASP 85 HB2 0.08 0.07 -0.01 -0.04 2.71 2.81 1hkfA1 ASP 85 HB3 0.18 -0.02 -0.01 -0.04 2.70 2.81 1hkfA1 SER 86 H 0.03 0.32 -0.23 -0.55 8.46 8.04 1hkfA1 SER 86 HA -0.05 0.06 0.32 -0.75 4.49 4.07 1hkfA1 SER 86 HB2 -0.01 0.12 0.23 -0.04 3.95 4.24 1hkfA1 SER 86 HB3 -0.09 -0.02 0.11 -0.04 3.93 3.89 1hkfA1 GLY 87 H -0.40 0.57 0.43 -0.55 8.43 8.49 1hkfA1 GLY 87 HA2 -0.14 -0.05 0.35 -0.51 4.01 3.66 1hkfA1 GLY 87 HA3 -0.12 0.24 0.76 -0.51 4.01 4.39 1hkfA1 HIS 88 H -0.00 0.19 0.25 -0.55 8.41 8.31 1hkfA1 HIS 88 HA 0.10 0.30 1.06 -0.75 4.63 5.34 1hkfA1 HIS 88 HB2 0.01 -0.03 0.20 -0.04 3.26 3.41 1hkfA1 HIS 88 HB3 -0.07 0.03 0.06 -0.04 3.20 3.18 1hkfA1 HIS 88 HD2 0.02 0.06 -0.09 -0.04 6.97 6.92 1hkfA1 HIS 88 HE1 -0.14 -0.02 -0.02 -0.04 7.75 7.53 1hkfA1 TYR 89 H 0.08 0.69 0.49 -0.55 8.29 9.00 1hkfA1 TYR 89 HA -0.25 0.19 1.11 -0.75 4.56 4.86 1hkfA1 TYR 89 HB2 -0.40 -0.07 -0.05 -0.04 3.06 2.50 1hkfA1 TYR 89 HB3 -1.76 0.01 -0.02 -0.04 2.98 1.17 1hkfA1 TYR 89 HD2 -0.69 -0.01 -0.31 -0.04 7.15 6.10 1hkfA1 TYR 89 HE2 -0.05 0.08 -0.15 -0.04 6.85 6.68 1hkfA1 TRP 90 H -0.14 0.55 0.36 -0.55 7.97 8.19 1hkfA1 TRP 90 HA 0.14 0.42 1.14 -0.75 4.62 5.57 1hkfA1 TRP 90 HB2 -0.02 -0.09 -0.06 -0.04 3.23 3.01 1hkfA1 TRP 90 HB3 0.05 0.06 -0.17 -0.04 3.23 3.13 1hkfA1 TRP 90 HD1 -0.09 -0.06 -0.29 -0.04 7.22 6.75 1hkfA1 TRP 90 HE1 -0.06 0.01 -0.15 -0.04 10.20 9.96 1hkfA1 TRP 90 HE3 0.01 -0.03 -0.41 -0.04 7.59 7.13 1hkfA1 TRP 90 HZ2 -0.06 0.04 -0.07 -0.04 7.44 7.31 1hkfA1 TRP 90 HZ3 -0.03 0.05 -0.25 -0.04 7.13 6.86 1hkfA1 TRP 90 HH2 -0.04 0.05 -0.08 -0.04 7.19 7.08 1hkfA1 CYS 91 H 0.64 0.40 0.30 -0.55 8.50 9.29 1hkfA1 CYS 91 HA 0.80 0.25 1.05 -0.75 4.58 5.92 1hkfA1 CYS 91 HB2 0.63 0.05 0.09 -0.04 2.97 3.69 1hkfA1 CYS 91 HB3 0.81 -0.03 0.05 -0.04 2.97 3.75 1hkfA1 ARG 92 H 0.35 0.68 0.27 -0.55 8.46 9.21 1hkfA1 ARG 92 HA 0.06 0.28 1.00 -0.75 4.34 4.93 1hkfA1 ARG 92 HB2 -0.04 -0.05 -0.07 -0.04 1.90 1.70 1hkfA1 ARG 92 HB3 -0.67 0.01 -0.08 -0.04 1.80 1.03 1hkfA1 ARG 92 HG2 -0.13 0.04 -0.03 -0.04 1.67 1.51 1hkfA1 ARG 92 HG3 0.13 -0.06 -0.54 -0.04 1.67 1.16 1hkfA1 ARG 92 HD2 -0.01 -0.02 -0.20 -0.04 3.22 2.95 1hkfA1 ARG 92 HD3 -0.15 0.01 -0.14 -0.04 3.22 2.91 1hkfA1 ILE 93 H -0.26 0.48 0.27 -0.55 8.25 8.20 1hkfA1 ILE 93 HA -0.25 0.30 0.87 -0.75 4.18 4.34 1hkfA1 ILE 93 HB -0.09 -0.12 0.13 -0.04 1.89 1.76 1hkfA1 ILE 93 HG12 0.06 0.05 -0.24 -0.04 1.49 1.32 1hkfA1 ILE 93 HG13 0.16 -0.03 -0.41 -0.04 1.21 0.89 1hkfA1 ILE 93 HG23 -0.29 0.02 -0.16 -0.04 0.93 0.47 1hkfA1 ILE 93 HD13 0.19 0.00 -0.19 -0.04 0.88 0.84 1hkfA1 TYR 94 H -0.08 0.70 0.13 -0.55 8.29 8.49 1hkfA1 TYR 94 HA -0.07 0.22 0.69 -0.75 4.56 4.64 1hkfA1 TYR 94 HB2 -0.10 -0.05 0.02 -0.04 3.06 2.90 1hkfA1 TYR 94 HB3 -0.07 0.02 -0.10 -0.04 2.98 2.79 1hkfA1 TYR 94 HD2 -0.07 0.17 -0.31 -0.04 7.15 6.90 1hkfA1 TYR 94 HE2 -0.04 -0.01 -0.21 -0.04 6.85 6.55 1hkfA1 ARG 95 H 0.03 0.64 0.20 -0.55 8.46 8.77 1hkfA1 ARG 95 HA -0.04 0.17 0.52 -0.75 4.34 4.24 1hkfA1 ARG 95 HB2 -0.00 -0.19 0.09 -0.04 1.90 1.75 1hkfA1 ARG 95 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 1hkfA1 ARG 95 HG2 -0.04 0.04 -0.06 -0.04 1.67 1.57 1hkfA1 ARG 95 HG3 -0.03 0.14 -0.08 -0.04 1.67 1.66 1hkfA1 ARG 95 HD2 -0.01 -0.06 -0.07 -0.04 3.22 3.03 1hkfA1 ARG 95 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 1hkfA1 PRO 96 HA -0.00 0.16 0.47 -0.51 4.44 4.56 1hkfA1 PRO 96 HB2 -0.00 -0.07 0.14 -0.04 2.28 2.31 1hkfA1 PRO 96 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1hkfA1 PRO 96 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.98 1hkfA1 PRO 96 HG3 -0.02 0.36 -0.01 -0.04 2.03 2.32 1hkfA1 PRO 96 HD2 -0.02 0.05 0.16 -0.04 3.68 3.82 1hkfA1 PRO 96 HD3 -0.05 0.20 0.12 -0.04 3.65 3.88 1hkfA1 SER 97 H -0.00 0.12 0.01 -0.55 8.46 8.04 1hkfA1 SER 97 HA -0.00 0.07 0.34 -0.75 4.49 4.15 1hkfA1 SER 97 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 1hkfA1 SER 97 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.98 1hkfA1 ASP 98 H 0.00 -0.08 -0.35 -0.55 8.40 7.42 1hkfA1 ASP 98 HA -0.01 0.29 0.81 -0.75 4.63 4.96 1hkfA1 ASP 98 HB2 -0.01 0.03 0.11 -0.04 2.71 2.81 1hkfA1 ASP 98 HB3 -0.00 0.06 -0.28 -0.04 2.70 2.43 1hkfA1 ASN 99 H 0.01 0.50 0.00 -0.55 8.53 8.50 1hkfA1 ASN 99 HA 0.06 0.09 0.30 -0.75 4.76 4.45 1hkfA1 ASN 99 HB2 -0.03 -0.01 -0.35 -0.04 2.88 2.45 1hkfA1 ASN 99 HB3 -0.01 0.10 0.20 -0.04 2.79 3.04 1hkfA1 ASN 99 HD21 -0.29 -0.04 -0.01 -0.04 7.03 6.66 1hkfA1 ASN 99 HD22 -0.08 0.01 0.04 -0.04 7.74 7.67 1hkfA1 SER 100 H 0.02 -0.09 -0.25 -0.55 8.46 7.60 1hkfA1 SER 100 HA 0.03 0.17 0.57 -0.75 4.49 4.50 1hkfA1 SER 100 HB2 -0.01 0.06 0.00 -0.04 3.95 3.96 1hkfA1 SER 100 HB3 -0.00 0.04 -0.05 -0.04 3.93 3.88 1hkfA1 VAL 101 H -0.04 0.15 0.13 -0.55 8.24 7.93 1hkfA1 VAL 101 HA -0.18 0.26 0.72 -0.75 4.13 4.18 1hkfA1 VAL 101 HB -0.12 -0.02 0.11 -0.04 2.12 2.05 1hkfA1 VAL 101 HG13 -0.20 -0.02 -0.20 -0.04 0.97 0.51 1hkfA1 VAL 101 HG23 -0.20 0.01 -0.08 -0.04 0.95 0.64 1hkfA1 SER 102 H -0.12 0.55 0.33 -0.55 8.46 8.68 1hkfA1 SER 102 HA -0.03 0.13 0.72 -0.75 4.49 4.56 1hkfA1 SER 102 HB2 -0.02 -0.01 0.05 -0.04 3.95 3.93 1hkfA1 SER 102 HB3 -0.04 -0.07 -0.02 -0.04 3.93 3.76 1hkfA1 LYS 103 H -0.07 0.27 0.11 -0.55 8.42 8.18 1hkfA1 LYS 103 HA 0.04 0.09 0.43 -0.75 4.32 4.13 1hkfA1 LYS 103 HB2 0.06 0.15 -0.02 -0.04 1.87 2.02 1hkfA1 LYS 103 HB3 0.08 -0.07 -0.03 -0.04 1.79 1.73 1hkfA1 LYS 103 HG2 0.16 -0.01 -0.14 -0.04 1.46 1.44 1hkfA1 LYS 103 HG3 0.10 -0.03 0.06 -0.04 1.46 1.55 1hkfA1 LYS 103 HD2 0.09 -0.02 0.06 -0.04 1.69 1.78 1hkfA1 LYS 103 HD3 0.13 -0.03 0.04 -0.04 1.68 1.78 1hkfA1 LYS 103 HE2 0.10 -0.09 -0.01 -0.04 2.99 2.95 1hkfA1 LYS 103 HE3 0.17 0.49 0.14 -0.04 2.99 3.75 1hkfA1 SER 104 H 0.12 0.34 0.17 -0.55 8.46 8.54 1hkfA1 SER 104 HA 0.23 0.36 0.73 -0.75 4.49 5.05 1hkfA1 SER 104 HB2 0.25 0.03 0.01 -0.04 3.95 4.20 1hkfA1 SER 104 HB3 -0.04 -0.02 -0.17 -0.04 3.93 3.67 1hkfA1 VAL 105 H 0.41 0.49 0.30 -0.55 8.24 8.90 1hkfA1 VAL 105 HA -0.00 0.15 0.90 -0.75 4.13 4.42 1hkfA1 VAL 105 HB 0.23 -0.07 0.13 -0.04 2.12 2.37 1hkfA1 VAL 105 HG13 -0.53 0.03 -0.01 -0.04 0.97 0.41 1hkfA1 VAL 105 HG23 0.11 0.00 -0.12 -0.04 0.95 0.90 1hkfA1 ARG 106 H -0.53 0.17 0.13 -0.55 8.46 7.68 1hkfA1 ARG 106 HA -1.09 0.28 0.99 -0.75 4.34 3.76 1hkfA1 ARG 106 HB2 -2.05 -0.01 -0.00 -0.04 1.90 -0.21 1hkfA1 ARG 106 HB3 -0.72 -0.03 -0.06 -0.04 1.80 0.95 1hkfA1 ARG 106 HG2 -0.60 0.05 0.03 -0.04 1.67 1.10 1hkfA1 ARG 106 HG3 -1.98 -0.03 -0.01 -0.04 1.67 -0.38 1hkfA1 ARG 106 HD2 -0.50 0.11 -0.04 -0.04 3.22 2.75 1hkfA1 ARG 106 HD3 -0.36 -0.03 -0.04 -0.04 3.22 2.75 1hkfA1 PHE 107 H -0.16 0.80 0.50 -0.55 8.34 8.94 1hkfA1 PHE 107 HA 0.00 0.14 1.05 -0.75 4.62 5.06 1hkfA1 PHE 107 HB2 0.13 -0.07 -0.03 -0.04 3.15 3.15 1hkfA1 PHE 107 HB3 0.12 0.04 -0.04 -0.04 3.06 3.14 1hkfA1 PHE 107 HD2 0.14 0.05 -0.16 -0.04 7.28 7.27 1hkfA1 PHE 107 HE2 0.15 -0.03 -0.06 -0.04 7.38 7.40 1hkfA1 PHE 107 HZ 0.06 0.06 -0.04 -0.04 7.32 7.35 1hkfA1 TYR 108 H 0.25 0.87 0.26 -0.55 8.29 9.12 1hkfA1 TYR 108 HA -0.11 0.22 0.96 -0.75 4.56 4.87 1hkfA1 TYR 108 HB2 -0.05 -0.02 -0.08 -0.04 3.06 2.87 1hkfA1 TYR 108 HB3 -0.02 -0.07 0.06 -0.04 2.98 2.91 1hkfA1 TYR 108 HD2 -0.85 -0.03 -0.14 -0.04 7.15 6.09 1hkfA1 TYR 108 HE2 -0.24 -0.04 -0.09 -0.04 6.85 6.44 1hkfA1 LEU 109 H -0.21 0.87 0.31 -0.55 8.37 8.80 1hkfA1 LEU 109 HA -0.06 0.20 0.93 -0.75 4.35 4.66 1hkfA1 LEU 109 HB2 -0.07 -0.03 -0.04 -0.04 1.64 1.45 1hkfA1 LEU 109 HB3 0.04 0.09 0.11 -0.04 1.64 1.85 1hkfA1 LEU 109 HG -0.05 -0.09 -0.58 -0.04 1.64 0.88 1hkfA1 LEU 109 HD13 -0.06 0.01 -0.24 -0.04 0.93 0.60 1hkfA1 LEU 109 HD23 -0.08 0.05 -0.25 -0.04 0.89 0.57 1hkfA1 VAL 110 H -0.07 0.80 0.36 -0.55 8.24 8.78 1hkfA1 VAL 110 HA -0.14 0.13 0.94 -0.75 4.13 4.31 1hkfA1 VAL 110 HB 0.01 -0.01 0.18 -0.04 2.12 2.26 1hkfA1 VAL 110 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.82 1hkfA1 VAL 110 HG23 0.07 0.02 -0.19 -0.04 0.95 0.81 1hkfA1 VAL 111 H -0.04 0.26 0.06 -0.55 8.24 7.97 1hkfA1 VAL 111 HA -0.02 0.27 0.91 -0.75 4.13 4.54 1hkfA1 VAL 111 HB 0.00 0.05 -0.07 -0.04 2.12 2.05 1hkfA1 VAL 111 HG13 -0.00 -0.04 -0.62 -0.04 0.97 0.26 1hkfA1 VAL 111 HG23 -0.01 -0.00 -0.39 -0.04 0.95 0.51 1hkfA1 SER 112 H -0.00 0.51 0.15 -0.55 8.46 8.56 1hkfA1 SER 112 HA 0.00 0.28 0.76 -0.75 4.49 4.78 1hkfA1 SER 112 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 1hkfA1 SER 112 HB3 0.01 0.04 -0.11 -0.04 3.93 3.83