============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 32.109 46.850 23.443 -99.200 -91.000 TYR 7 0.840 39.535 53.727 30.625 -99.200 -91.000 HIS 11 0.900 43.046 62.661 41.543 -99.200 -91.000 HIS 20 0.900 30.294 53.975 19.526 -99.200 -91.000 HIS 35 0.900 42.368 49.774 30.695 -99.200 -91.000 HIS 48 0.900 41.317 40.449 45.519 -99.200 -91.000 TYR 59 0.840 29.147 29.282 32.019 -99.200 -91.000 HIS 68 0.900 37.113 40.440 48.116 -99.200 -91.000 HIS 74 0.900 38.575 43.858 50.984 -99.200 -91.000 TRP 75 1.040 30.827 46.089 48.051 -99.200 -91.000 TRP6 75 1.020 31.590 48.310 48.243 -99.200 -91.000 TRP 78 1.040 31.598 45.258 38.326 -99.200 -91.000 TRP6 78 1.020 32.295 47.425 38.940 -99.200 -91.000 TYR 88 0.840 23.518 38.281 30.161 -99.200 -91.000 PHE 91 1.000 25.919 47.044 38.492 -99.200 -91.000 PHE 101 1.000 22.002 30.912 37.226 -99.200 -91.000 PHE 102 1.000 26.278 36.822 35.902 -99.200 -91.000 TYR 114 0.840 36.762 48.018 40.848 -99.200 -91.000 HIS 118 0.900 42.332 44.138 48.054 -99.200 -91.000 HIS 120 0.900 38.077 45.131 35.437 -99.200 -91.000 TRP 121 1.040 41.540 41.305 40.980 -99.200 -91.000 TRP6 121 1.020 43.767 40.551 41.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfxA1 PRO 1 HA -0.01 -0.04 0.14 -0.51 4.44 4.02 1dfxA1 PRO 1 HB2 -0.11 -0.00 -0.20 -0.04 2.28 1.92 1dfxA1 PRO 1 HB3 -0.45 -0.01 -0.04 -0.04 2.02 1.48 1dfxA1 PRO 1 HG2 -0.12 -0.05 -0.09 -0.04 2.03 1.72 1dfxA1 PRO 1 HG3 -0.27 -0.02 -0.05 -0.04 2.03 1.65 1dfxA1 PRO 1 HD2 -0.05 -0.26 -0.06 -0.04 3.68 3.27 1dfxA1 PRO 1 HD3 -0.09 0.28 -0.27 -0.04 3.65 3.52 1dfxA1 LYS 2 H 0.03 0.17 0.06 -0.55 8.42 8.12 1dfxA1 LYS 2 HA 0.03 0.10 0.82 -0.75 4.32 4.52 1dfxA1 LYS 2 HB2 0.02 0.00 0.01 -0.04 1.87 1.86 1dfxA1 LYS 2 HB3 0.04 0.08 -0.00 -0.04 1.79 1.87 1dfxA1 LYS 2 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 1dfxA1 LYS 2 HG3 0.01 -0.07 -0.21 -0.04 1.46 1.15 1dfxA1 LYS 2 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 1dfxA1 LYS 2 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 1dfxA1 LYS 2 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 1dfxA1 LYS 2 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1dfxA1 HIS 3 H 0.11 0.11 0.07 -0.55 8.41 8.16 1dfxA1 HIS 3 HA -0.01 0.05 0.11 -0.75 4.63 4.02 1dfxA1 HIS 3 HB2 -0.06 -0.04 0.08 -0.04 3.26 3.21 1dfxA1 HIS 3 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.17 1dfxA1 HIS 3 HD2 -0.03 -0.05 -0.12 -0.04 6.97 6.73 1dfxA1 HIS 3 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 1dfxA1 LEU 4 H -0.22 0.74 0.23 -0.55 8.37 8.58 1dfxA1 LEU 4 HA -0.17 0.06 0.32 -0.75 4.35 3.81 1dfxA1 LEU 4 HB2 -0.19 0.13 -0.08 -0.04 1.64 1.45 1dfxA1 LEU 4 HB3 -0.13 -0.04 0.09 -0.04 1.64 1.52 1dfxA1 LEU 4 HG -1.49 -0.07 -0.26 -0.04 1.64 -0.22 1dfxA1 LEU 4 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.59 1dfxA1 LEU 4 HD23 -0.28 0.04 -0.03 -0.04 0.89 0.58 1dfxA1 GLU 5 H 0.03 0.43 -0.29 -0.55 8.60 8.22 1dfxA1 GLU 5 HA 0.10 0.09 0.51 -0.75 4.29 4.23 1dfxA1 GLU 5 HB2 0.18 0.01 0.06 -0.04 2.09 2.29 1dfxA1 GLU 5 HB3 -0.13 -0.01 -0.06 -0.04 1.99 1.75 1dfxA1 GLU 5 HG2 0.02 0.02 -0.04 -0.04 2.34 2.29 1dfxA1 GLU 5 HG3 0.02 0.13 -0.14 -0.04 2.34 2.31 1dfxA1 VAL 6 H 0.12 0.19 0.17 -0.55 8.24 8.17 1dfxA1 VAL 6 HA 0.06 0.31 0.98 -0.75 4.13 4.72 1dfxA1 VAL 6 HB -0.08 0.02 0.13 -0.04 2.12 2.14 1dfxA1 VAL 6 HG13 -0.11 -0.00 -0.22 -0.04 0.97 0.60 1dfxA1 VAL 6 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.75 1dfxA1 TYR 7 H 0.16 0.67 0.29 -0.55 8.29 8.87 1dfxA1 TYR 7 HA 0.07 0.32 1.04 -0.75 4.56 5.24 1dfxA1 TYR 7 HB2 -0.01 -0.02 -0.05 -0.04 3.06 2.94 1dfxA1 TYR 7 HB3 0.01 -0.03 -0.26 -0.04 2.98 2.66 1dfxA1 TYR 7 HD2 -0.00 0.06 -0.57 -0.04 7.15 6.60 1dfxA1 TYR 7 HE2 -0.10 0.00 -0.14 -0.04 6.85 6.57 1dfxA1 LYS 8 H 0.06 0.74 0.30 -0.55 8.42 8.96 1dfxA1 LYS 8 HA 0.05 0.35 1.21 -0.75 4.32 5.17 1dfxA1 LYS 8 HB2 -0.01 0.01 -0.12 -0.04 1.87 1.71 1dfxA1 LYS 8 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.71 1dfxA1 LYS 8 HG2 0.03 -0.18 -0.84 -0.04 1.46 0.42 1dfxA1 LYS 8 HG3 0.03 0.14 -0.20 -0.04 1.46 1.40 1dfxA1 LYS 8 HD2 0.10 0.01 -0.13 -0.04 1.69 1.63 1dfxA1 LYS 8 HD3 0.07 -0.06 -0.15 -0.04 1.68 1.50 1dfxA1 LYS 8 HE2 0.02 -0.05 -0.15 -0.04 2.99 2.77 1dfxA1 LYS 8 HE3 0.05 0.03 -0.08 -0.04 2.99 2.95 1dfxA1 CYS 9 H 0.05 0.80 0.17 -0.55 8.50 8.96 1dfxA1 CYS 9 HA 0.07 0.13 0.81 -0.75 4.58 4.84 1dfxA1 CYS 9 HB2 0.06 0.07 0.03 -0.04 2.97 3.09 1dfxA1 CYS 9 HB3 0.06 -0.15 0.19 -0.04 2.97 3.03 1dfxA1 THR 10 H -0.03 0.23 0.15 -0.55 8.28 8.09 1dfxA1 THR 10 HA -0.05 0.15 0.38 -0.75 4.39 4.12 1dfxA1 THR 10 HB -0.17 0.06 0.08 -0.04 4.32 4.24 1dfxA1 THR 10 HG23 -0.05 0.02 0.02 -0.04 1.22 1.17 1dfxA1 HIS 11 H -0.04 0.00 -0.21 -0.55 8.41 7.62 1dfxA1 HIS 11 HA 0.02 0.20 0.52 -0.75 4.63 4.62 1dfxA1 HIS 11 HB2 0.02 -0.08 0.06 -0.04 3.26 3.22 1dfxA1 HIS 11 HB3 0.02 0.04 -0.01 -0.04 3.20 3.20 1dfxA1 HIS 11 HD2 0.02 0.03 -0.01 -0.04 6.97 6.96 1dfxA1 HIS 11 HE1 0.02 0.03 0.00 -0.04 7.75 7.75 1dfxA1 CYS 12 H 0.10 -0.05 -0.08 -0.55 8.50 7.92 1dfxA1 CYS 12 HA 0.07 0.31 0.99 -0.75 4.58 5.19 1dfxA1 CYS 12 HB2 0.05 0.06 0.11 -0.04 2.97 3.14 1dfxA1 CYS 12 HB3 0.07 -0.01 -0.02 -0.04 2.97 2.96 1dfxA1 GLY 13 H 0.05 0.32 -0.07 -0.55 8.43 8.18 1dfxA1 GLY 13 HA2 0.05 0.10 0.26 -0.51 4.01 3.91 1dfxA1 GLY 13 HA3 0.06 0.14 0.44 -0.51 4.01 4.15 1dfxA1 ASN 14 H 0.05 -0.08 -0.20 -0.55 8.53 7.76 1dfxA1 ASN 14 HA 0.04 0.10 0.43 -0.75 4.76 4.57 1dfxA1 ASN 14 HB2 0.04 -0.15 0.08 -0.04 2.88 2.80 1dfxA1 ASN 14 HB3 0.02 0.05 -0.12 -0.04 2.79 2.70 1dfxA1 ASN 14 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 1dfxA1 ASN 14 HD22 0.03 -0.07 -0.02 -0.04 7.74 7.64 1dfxA1 ILE 15 H 0.02 0.24 0.20 -0.55 8.25 8.16 1dfxA1 ILE 15 HA 0.01 0.30 0.95 -0.75 4.18 4.69 1dfxA1 ILE 15 HB 0.04 -0.03 0.08 -0.04 1.89 1.93 1dfxA1 ILE 15 HG12 -0.03 -0.04 -0.14 -0.04 1.49 1.24 1dfxA1 ILE 15 HG13 0.03 0.26 -0.43 -0.04 1.21 1.03 1dfxA1 ILE 15 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.62 1dfxA1 ILE 15 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.58 1dfxA1 VAL 16 H 0.03 0.59 0.28 -0.55 8.24 8.60 1dfxA1 VAL 16 HA -0.07 0.22 0.95 -0.75 4.13 4.48 1dfxA1 VAL 16 HB -0.02 0.05 -0.02 -0.04 2.12 2.09 1dfxA1 VAL 16 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.65 1dfxA1 VAL 16 HG23 0.04 0.00 -0.22 -0.04 0.95 0.74 1dfxA1 GLU 17 H -0.07 0.20 0.13 -0.55 8.60 8.31 1dfxA1 GLU 17 HA -0.00 0.29 0.89 -0.75 4.29 4.72 1dfxA1 GLU 17 HB2 -0.18 -0.01 -0.10 -0.04 2.09 1.76 1dfxA1 GLU 17 HB3 -0.10 -0.03 -0.02 -0.04 1.99 1.80 1dfxA1 GLU 17 HG2 -0.08 0.02 -0.24 -0.04 2.34 2.00 1dfxA1 GLU 17 HG3 -0.05 0.12 -0.22 -0.04 2.34 2.15 1dfxA1 VAL 18 H 0.04 0.68 0.11 -0.55 8.24 8.52 1dfxA1 VAL 18 HA 0.01 0.05 0.49 -0.75 4.13 3.92 1dfxA1 VAL 18 HB 0.03 -0.02 0.03 -0.04 2.12 2.13 1dfxA1 VAL 18 HG13 0.03 -0.02 -0.60 -0.04 0.97 0.34 1dfxA1 VAL 18 HG23 0.03 0.03 -0.15 -0.04 0.95 0.83 1dfxA1 LEU 19 H 0.04 0.12 0.15 -0.55 8.37 8.13 1dfxA1 LEU 19 HA 0.08 0.14 0.69 -0.75 4.35 4.51 1dfxA1 LEU 19 HB2 0.06 -0.02 0.14 -0.04 1.64 1.78 1dfxA1 LEU 19 HB3 0.08 0.02 0.03 -0.04 1.64 1.74 1dfxA1 LEU 19 HG 0.00 0.08 -0.04 -0.04 1.64 1.65 1dfxA1 LEU 19 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1dfxA1 LEU 19 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 1dfxA1 HIS 20 H 0.13 0.11 0.05 -0.55 8.41 8.15 1dfxA1 HIS 20 HA 0.04 0.15 0.79 -0.75 4.63 4.85 1dfxA1 HIS 20 HB2 0.01 -0.01 -0.11 -0.04 3.26 3.12 1dfxA1 HIS 20 HB3 -0.00 -0.02 0.14 -0.04 3.20 3.28 1dfxA1 HIS 20 HD2 -0.01 0.29 -0.21 -0.04 6.97 6.99 1dfxA1 HIS 20 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 1dfxA1 GLY 21 H -0.02 0.09 -0.03 -0.55 8.43 7.92 1dfxA1 GLY 21 HA2 0.05 0.16 0.67 -0.51 4.01 4.38 1dfxA1 GLY 21 HA3 0.03 0.05 0.17 -0.51 4.01 3.75 1dfxA1 GLY 22 H 0.01 0.84 0.28 -0.55 8.43 9.01 1dfxA1 GLY 22 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1dfxA1 GLY 22 HA3 0.03 0.06 0.56 -0.51 4.01 4.15 1dfxA1 GLY 23 H 0.00 0.01 -0.28 -0.55 8.43 7.62 1dfxA1 GLY 23 HA2 -0.01 0.11 0.51 -0.51 4.01 4.12 1dfxA1 GLY 23 HA3 -0.02 -0.04 0.30 -0.51 4.01 3.74 1dfxA1 ALA 24 H -0.03 0.04 0.07 -0.55 8.40 7.94 1dfxA1 ALA 24 HA -0.02 0.13 0.52 -0.75 4.34 4.21 1dfxA1 ALA 24 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 1dfxA1 GLU 25 H -0.03 0.08 0.10 -0.55 8.60 8.21 1dfxA1 GLU 25 HA -0.08 0.06 0.39 -0.75 4.29 3.90 1dfxA1 GLU 25 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 1dfxA1 GLU 25 HB3 -0.02 0.08 -0.04 -0.04 1.99 1.97 1dfxA1 GLU 25 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 1dfxA1 GLU 25 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1dfxA1 LEU 26 H -0.22 0.10 0.13 -0.55 8.37 7.83 1dfxA1 LEU 26 HA -0.09 0.09 0.52 -0.75 4.35 4.12 1dfxA1 LEU 26 HB2 -0.29 -0.05 0.04 -0.04 1.64 1.30 1dfxA1 LEU 26 HB3 -0.12 0.03 -0.07 -0.04 1.64 1.44 1dfxA1 LEU 26 HG -0.27 0.06 -0.02 -0.04 1.64 1.37 1dfxA1 LEU 26 HD13 -0.42 -0.01 -0.13 -0.04 0.93 0.33 1dfxA1 LEU 26 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.70 1dfxA1 VAL 27 H -0.03 0.20 0.14 -0.55 8.24 8.00 1dfxA1 VAL 27 HA 0.01 0.22 0.95 -0.75 4.13 4.56 1dfxA1 VAL 27 HB -0.01 -0.01 -0.06 -0.04 2.12 1.99 1dfxA1 VAL 27 HG13 0.00 -0.01 -0.43 -0.04 0.97 0.50 1dfxA1 VAL 27 HG23 -0.01 0.05 -0.39 -0.04 0.95 0.56 1dfxA1 CYS 28 H 0.04 0.79 0.11 -0.55 8.50 8.88 1dfxA1 CYS 28 HA 0.02 0.09 0.60 -0.75 4.58 4.53 1dfxA1 CYS 28 HB2 0.03 0.08 -0.32 -0.04 2.97 2.72 1dfxA1 CYS 28 HB3 0.06 -0.03 -0.03 -0.04 2.97 2.93 1dfxA1 CYS 29 H 0.02 0.19 0.11 -0.55 8.50 8.27 1dfxA1 CYS 29 HA -0.01 0.08 0.33 -0.75 4.58 4.22 1dfxA1 CYS 29 HB2 0.10 0.14 -0.17 -0.04 2.97 2.99 1dfxA1 CYS 29 HB3 -0.06 0.07 0.23 -0.04 2.97 3.16 1dfxA1 GLY 30 H -0.01 0.02 -0.28 -0.55 8.43 7.63 1dfxA1 GLY 30 HA2 -0.01 -0.01 0.19 -0.51 4.01 3.67 1dfxA1 GLY 30 HA3 -0.03 0.08 0.31 -0.51 4.01 3.87 1dfxA1 GLU 31 H 0.03 0.45 -0.47 -0.55 8.60 8.07 1dfxA1 GLU 31 HA 0.03 0.21 0.94 -0.75 4.29 4.72 1dfxA1 GLU 31 HB2 0.11 0.01 0.01 -0.04 2.09 2.18 1dfxA1 GLU 31 HB3 0.12 0.12 -0.08 -0.04 1.99 2.11 1dfxA1 GLU 31 HG2 0.05 0.03 0.08 -0.04 2.34 2.46 1dfxA1 GLU 31 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.26 1dfxA1 PRO 32 HA 0.03 0.16 0.53 -0.51 4.44 4.65 1dfxA1 PRO 32 HB2 0.06 0.02 0.04 -0.04 2.28 2.36 1dfxA1 PRO 32 HB3 0.04 0.01 0.08 -0.04 2.02 2.10 1dfxA1 PRO 32 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 1dfxA1 PRO 32 HG3 0.02 0.02 0.03 -0.04 2.03 2.05 1dfxA1 PRO 32 HD2 0.04 0.09 0.20 -0.04 3.68 3.98 1dfxA1 PRO 32 HD3 0.03 0.15 0.17 -0.04 3.65 3.96 1dfxA1 MET 33 H 0.05 0.50 0.19 -0.55 8.47 8.66 1dfxA1 MET 33 HA 0.10 0.04 0.43 -0.75 4.52 4.33 1dfxA1 MET 33 HB2 0.14 -0.04 -0.16 -0.04 2.15 2.05 1dfxA1 MET 33 HB3 0.18 -0.01 -0.33 -0.04 2.03 1.82 1dfxA1 MET 33 HG2 0.07 -0.04 -0.25 -0.04 2.63 2.36 1dfxA1 MET 33 HG3 0.03 -0.01 -0.41 -0.04 2.56 2.14 1dfxA1 MET 33 HE3 0.07 -0.01 -0.40 -0.04 2.10 1.72 1dfxA1 LYS 34 H 0.10 0.76 0.32 -0.55 8.42 9.04 1dfxA1 LYS 34 HA 0.11 0.16 0.83 -0.75 4.32 4.67 1dfxA1 LYS 34 HB2 0.03 0.03 0.06 -0.04 1.87 1.95 1dfxA1 LYS 34 HB3 0.03 0.03 0.18 -0.04 1.79 1.99 1dfxA1 LYS 34 HG2 -0.03 0.00 -0.56 -0.04 1.46 0.84 1dfxA1 LYS 34 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.41 1dfxA1 LYS 34 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1dfxA1 LYS 34 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.48 1dfxA1 LYS 34 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1dfxA1 LYS 34 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 1dfxA1 HIS 35 H 0.09 0.17 0.17 -0.55 8.41 8.29 1dfxA1 HIS 35 HA -1.12 0.13 0.61 -0.75 4.63 3.49 1dfxA1 HIS 35 HB2 -0.17 0.01 0.10 -0.04 3.26 3.17 1dfxA1 HIS 35 HB3 -0.13 -0.01 0.20 -0.04 3.20 3.22 1dfxA1 HIS 35 HD2 -0.04 0.01 -0.02 -0.04 6.97 6.88 1dfxA1 HIS 35 HE1 -0.08 -0.01 -0.08 -0.04 7.75 7.53 1dfxA1 MET 36 H -0.12 0.80 0.34 -0.55 8.47 8.95 1dfxA1 MET 36 HA -0.12 0.10 0.71 -0.75 4.52 4.45 1dfxA1 MET 36 HB2 0.01 -0.01 0.12 -0.04 2.15 2.24 1dfxA1 MET 36 HB3 0.09 -0.08 0.02 -0.04 2.03 2.02 1dfxA1 MET 36 HG2 -0.04 0.05 -0.11 -0.04 2.63 2.49 1dfxA1 MET 36 HG3 0.02 -0.01 -0.15 -0.04 2.56 2.38 1dfxA1 MET 36 HE3 0.12 -0.01 -0.08 -0.04 2.10 2.10 1dfxA1 VAL 37 H -0.34 0.31 0.10 -0.55 8.24 7.75 1dfxA1 VAL 37 HA -0.40 0.01 0.41 -0.75 4.13 3.40 1dfxA1 VAL 37 HB -0.28 -0.04 0.11 -0.04 2.12 1.88 1dfxA1 VAL 37 HG13 -0.21 0.06 -0.08 -0.04 0.97 0.70 1dfxA1 VAL 37 HG23 -0.54 0.04 0.02 -0.04 0.95 0.43 1dfxA1 GLU 38 H -0.25 0.09 0.14 -0.55 8.60 8.03 1dfxA1 GLU 38 HA -0.43 0.20 0.14 -0.75 4.29 3.44 1dfxA1 GLU 38 HB2 -0.21 -0.01 0.06 -0.04 2.09 1.89 1dfxA1 GLU 38 HB3 -0.22 -0.07 -0.07 -0.04 1.99 1.59 1dfxA1 GLU 38 HG2 -0.38 0.03 -0.17 -0.04 2.34 1.78 1dfxA1 GLU 38 HG3 -1.05 0.03 -0.15 -0.04 2.34 1.14 1dfxA1 GLY 39 H -0.82 0.69 0.55 -0.55 8.43 8.30 1dfxA1 GLY 39 HA2 -1.39 -0.02 0.33 -0.51 4.01 2.42 1dfxA1 GLY 39 HA3 -0.30 0.03 0.40 -0.51 4.01 3.64 1dfxA1 SER 40 H -0.48 0.44 -0.62 -0.55 8.46 7.26 1dfxA1 SER 40 HA -0.22 0.05 0.40 -0.75 4.49 3.96 1dfxA1 SER 40 HB2 -0.22 -0.09 0.05 -0.04 3.95 3.65 1dfxA1 SER 40 HB3 -0.29 0.79 0.15 -0.04 3.93 4.53 1dfxA1 THR 41 H -0.57 0.11 -0.21 -0.55 8.28 7.06 1dfxA1 THR 41 HA -0.13 0.21 0.93 -0.75 4.39 4.65 1dfxA1 THR 41 HB -0.12 0.19 0.15 -0.04 4.32 4.50 1dfxA1 THR 41 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 1dfxA1 ASP 42 H -0.08 0.27 -0.26 -0.55 8.40 7.79 1dfxA1 ASP 42 HA 0.30 -0.08 0.24 -0.75 4.63 4.34 1dfxA1 ASP 42 HB2 0.08 0.02 0.12 -0.04 2.71 2.89 1dfxA1 ASP 42 HB3 0.11 -0.03 0.06 -0.04 2.70 2.80 1dfxA1 GLY 43 H 1.28 -0.05 0.03 -0.55 8.43 9.15 1dfxA1 GLY 43 HA2 0.16 0.22 0.85 -0.51 4.01 4.72 1dfxA1 GLY 43 HA3 0.23 -0.02 0.41 -0.51 4.01 4.11 1dfxA1 ALA 44 H 0.30 0.20 0.03 -0.55 8.40 8.38 1dfxA1 ALA 44 HA -0.08 0.23 0.93 -0.75 4.34 4.67 1dfxA1 ALA 44 HB3 -0.25 0.04 0.02 -0.04 1.41 1.17 1dfxA1 MET 45 H -0.09 0.29 0.05 -0.55 8.47 8.17 1dfxA1 MET 45 HA -0.27 0.03 0.40 -0.75 4.52 3.93 1dfxA1 MET 45 HB2 -0.05 -0.01 0.14 -0.04 2.15 2.19 1dfxA1 MET 45 HB3 -0.04 0.07 0.06 -0.04 2.03 2.09 1dfxA1 MET 45 HG2 0.04 0.04 0.07 -0.04 2.63 2.74 1dfxA1 MET 45 HG3 0.05 0.06 0.06 -0.04 2.56 2.69 1dfxA1 MET 45 HE3 0.25 0.03 0.03 -0.04 2.10 2.38 1dfxA1 GLU 46 H -0.13 0.09 -0.22 -0.55 8.60 7.80 1dfxA1 GLU 46 HA -0.10 0.06 0.37 -0.75 4.29 3.86 1dfxA1 GLU 46 HB2 -0.13 0.01 -0.04 -0.04 2.09 1.89 1dfxA1 GLU 46 HB3 -0.10 0.04 -0.01 -0.04 1.99 1.88 1dfxA1 GLU 46 HG2 -0.06 0.06 0.00 -0.04 2.34 2.29 1dfxA1 GLU 46 HG3 -0.06 0.03 0.03 -0.04 2.34 2.30 1dfxA1 LYS 47 H -0.33 0.28 -0.31 -0.55 8.42 7.51 1dfxA1 LYS 47 HA -0.21 0.30 1.09 -0.75 4.32 4.74 1dfxA1 LYS 47 HB2 -0.61 -0.05 -0.03 -0.04 1.87 1.14 1dfxA1 LYS 47 HB3 -0.28 0.17 0.01 -0.04 1.79 1.66 1dfxA1 LYS 47 HG2 -0.20 0.03 -0.25 -0.04 1.46 1.00 1dfxA1 LYS 47 HG3 -0.28 -0.16 -0.06 -0.04 1.46 0.92 1dfxA1 LYS 47 HD2 -0.22 -0.05 -0.04 -0.04 1.69 1.34 1dfxA1 LYS 47 HD3 -0.34 0.02 -0.02 -0.04 1.68 1.30 1dfxA1 LYS 47 HE2 -0.16 0.12 -0.09 -0.04 2.99 2.83 1dfxA1 LYS 47 HE3 -0.13 -0.05 -0.06 -0.04 2.99 2.71 1dfxA1 HIS 48 H -0.48 0.38 0.04 -0.55 8.41 7.80 1dfxA1 HIS 48 HA -0.42 0.25 0.94 -0.75 4.63 4.65 1dfxA1 HIS 48 HB2 -1.99 -0.09 -0.10 -0.04 3.26 1.04 1dfxA1 HIS 48 HB3 -2.45 0.01 -0.11 -0.04 3.20 0.60 1dfxA1 HIS 48 HD2 -0.29 0.05 -0.10 -0.04 6.97 6.59 1dfxA1 HIS 48 HE1 -0.62 0.05 -0.03 -0.04 7.75 7.10 1dfxA1 VAL 49 H -0.32 0.28 0.16 -0.55 8.24 7.81 1dfxA1 VAL 49 HA 0.04 0.07 0.47 -0.75 4.13 3.96 1dfxA1 VAL 49 HB -0.05 0.02 0.18 -0.04 2.12 2.22 1dfxA1 VAL 49 HG13 0.04 0.09 -0.02 -0.04 0.97 1.05 1dfxA1 VAL 49 HG23 0.07 -0.05 0.11 -0.04 0.95 1.04 1dfxA1 PRO 50 HA -0.00 0.18 0.40 -0.51 4.44 4.51 1dfxA1 PRO 50 HB2 0.03 -0.07 -0.24 -0.04 2.28 1.96 1dfxA1 PRO 50 HB3 0.04 0.01 -0.18 -0.04 2.02 1.85 1dfxA1 PRO 50 HG2 0.06 0.18 -0.21 -0.04 2.03 2.03 1dfxA1 PRO 50 HG3 0.07 0.02 -0.21 -0.04 2.03 1.87 1dfxA1 PRO 50 HD2 0.08 0.07 -0.23 -0.04 3.68 3.56 1dfxA1 PRO 50 HD3 0.13 0.15 0.04 -0.04 3.65 3.93 1dfxA1 VAL 51 H 0.02 0.74 0.27 -0.55 8.24 8.71 1dfxA1 VAL 51 HA 0.02 0.10 0.78 -0.75 4.13 4.27 1dfxA1 VAL 51 HB 0.01 0.11 0.04 -0.04 2.12 2.24 1dfxA1 VAL 51 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.72 1dfxA1 VAL 51 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1dfxA1 ILE 52 H 0.04 0.18 0.04 -0.55 8.25 7.96 1dfxA1 ILE 52 HA 0.10 0.22 0.93 -0.75 4.18 4.67 1dfxA1 ILE 52 HB 0.04 -0.00 0.02 -0.04 1.89 1.91 1dfxA1 ILE 52 HG12 -0.03 0.00 -0.24 -0.04 1.49 1.18 1dfxA1 ILE 52 HG13 0.02 -0.01 -0.48 -0.04 1.21 0.70 1dfxA1 ILE 52 HG23 0.08 -0.02 -0.32 -0.04 0.93 0.64 1dfxA1 ILE 52 HD13 -0.03 0.01 -0.38 -0.04 0.88 0.45 1dfxA1 GLU 53 H 0.16 0.76 0.27 -0.55 8.60 9.24 1dfxA1 GLU 53 HA 0.10 0.15 0.98 -0.75 4.29 4.77 1dfxA1 GLU 53 HB2 0.09 -0.07 0.07 -0.04 2.09 2.14 1dfxA1 GLU 53 HB3 0.06 0.02 -0.03 -0.04 1.99 2.00 1dfxA1 GLU 53 HG2 0.06 -0.01 -0.39 -0.04 2.34 1.95 1dfxA1 GLU 53 HG3 0.07 0.09 -0.15 -0.04 2.34 2.31 1dfxA1 LYS 54 H 0.07 0.15 0.15 -0.55 8.42 8.24 1dfxA1 LYS 54 HA -0.33 0.19 0.83 -0.75 4.32 4.26 1dfxA1 LYS 54 HB2 -0.14 0.02 0.11 -0.04 1.87 1.83 1dfxA1 LYS 54 HB3 -0.01 -0.05 0.21 -0.04 1.79 1.90 1dfxA1 LYS 54 HG2 -0.07 -0.08 -0.08 -0.04 1.46 1.19 1dfxA1 LYS 54 HG3 -0.17 0.17 -0.27 -0.04 1.46 1.14 1dfxA1 LYS 54 HD2 -0.25 0.03 0.05 -0.04 1.69 1.48 1dfxA1 LYS 54 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.53 1dfxA1 LYS 54 HE2 -0.10 -0.07 0.01 -0.04 2.99 2.79 1dfxA1 LYS 54 HE3 -0.10 -0.07 -0.03 -0.04 2.99 2.74 1dfxA1 VAL 55 H -0.11 0.48 0.23 -0.55 8.24 8.29 1dfxA1 VAL 55 HA -0.01 0.17 0.78 -0.75 4.13 4.33 1dfxA1 VAL 55 HB 0.03 -0.07 0.06 -0.04 2.12 2.09 1dfxA1 VAL 55 HG13 0.06 0.03 -0.33 -0.04 0.97 0.68 1dfxA1 VAL 55 HG23 0.22 0.03 -0.36 -0.04 0.95 0.79 1dfxA1 ASP 56 H 0.00 0.13 0.09 -0.55 8.40 8.07 1dfxA1 ASP 56 HA 0.01 0.02 0.40 -0.75 4.63 4.30 1dfxA1 ASP 56 HB2 -0.01 0.00 0.12 -0.04 2.71 2.78 1dfxA1 ASP 56 HB3 0.01 0.03 -0.04 -0.04 2.70 2.66 1dfxA1 GLY 57 H 0.02 0.13 0.23 -0.55 8.43 8.27 1dfxA1 GLY 57 HA2 0.07 -0.02 0.34 -0.51 4.01 3.89 1dfxA1 GLY 57 HA3 0.14 0.08 0.52 -0.51 4.01 4.24 1dfxA1 GLY 58 H 0.02 0.48 -0.17 -0.55 8.43 8.20 1dfxA1 GLY 58 HA2 -0.01 0.12 0.50 -0.51 4.01 4.11 1dfxA1 GLY 58 HA3 -0.05 0.20 0.71 -0.51 4.01 4.36 1dfxA1 TYR 59 H -0.04 0.56 0.32 -0.55 8.29 8.57 1dfxA1 TYR 59 HA 0.11 0.19 1.17 -0.75 4.56 5.27 1dfxA1 TYR 59 HB2 0.09 -0.06 -0.06 -0.04 3.06 2.98 1dfxA1 TYR 59 HB3 0.09 0.04 -0.21 -0.04 2.98 2.86 1dfxA1 TYR 59 HD2 0.02 -0.03 -0.32 -0.04 7.15 6.78 1dfxA1 TYR 59 HE2 0.00 0.05 -0.10 -0.04 6.85 6.76 1dfxA1 LEU 60 H 0.22 0.70 0.30 -0.55 8.37 9.04 1dfxA1 LEU 60 HA 0.21 0.17 0.93 -0.75 4.35 4.91 1dfxA1 LEU 60 HB2 0.19 -0.05 -0.04 -0.04 1.64 1.70 1dfxA1 LEU 60 HB3 0.13 -0.02 0.11 -0.04 1.64 1.82 1dfxA1 LEU 60 HG 0.09 0.05 -0.33 -0.04 1.64 1.41 1dfxA1 LEU 60 HD13 0.10 0.02 -0.18 -0.04 0.93 0.83 1dfxA1 LEU 60 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 1dfxA1 ILE 61 H 0.13 0.84 0.36 -0.55 8.25 9.03 1dfxA1 ILE 61 HA 0.12 0.27 0.98 -0.75 4.18 4.79 1dfxA1 ILE 61 HB 0.21 -0.04 0.09 -0.04 1.89 2.10 1dfxA1 ILE 61 HG12 0.36 0.04 -0.25 -0.04 1.49 1.60 1dfxA1 ILE 61 HG13 0.32 -0.03 -0.18 -0.04 1.21 1.28 1dfxA1 ILE 61 HG23 0.10 0.00 -0.22 -0.04 0.93 0.78 1dfxA1 ILE 61 HD13 0.10 0.01 -0.23 -0.04 0.88 0.72 1dfxA1 LYS 62 H 0.06 0.61 0.27 -0.55 8.42 8.81 1dfxA1 LYS 62 HA 0.04 0.24 1.08 -0.75 4.32 4.93 1dfxA1 LYS 62 HB2 0.03 -0.05 0.02 -0.04 1.87 1.82 1dfxA1 LYS 62 HB3 0.01 0.13 -0.08 -0.04 1.79 1.81 1dfxA1 LYS 62 HG2 0.03 0.02 -0.13 -0.04 1.46 1.34 1dfxA1 LYS 62 HG3 0.05 -0.10 -0.45 -0.04 1.46 0.92 1dfxA1 LYS 62 HD2 0.03 -0.05 -0.14 -0.04 1.69 1.48 1dfxA1 LYS 62 HD3 0.02 0.06 -0.12 -0.04 1.68 1.61 1dfxA1 LYS 62 HE2 0.01 0.03 -0.09 -0.04 2.99 2.91 1dfxA1 LYS 62 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 1dfxA1 VAL 63 H 0.00 0.81 0.25 -0.55 8.24 8.75 1dfxA1 VAL 63 HA -0.04 0.13 0.85 -0.75 4.13 4.32 1dfxA1 VAL 63 HB -0.06 -0.05 0.17 -0.04 2.12 2.14 1dfxA1 VAL 63 HG13 -0.15 0.07 -0.17 -0.04 0.97 0.68 1dfxA1 VAL 63 HG23 -0.02 -0.02 -0.26 -0.04 0.95 0.61 1dfxA1 GLY 64 H -0.07 0.48 -0.10 -0.55 8.43 8.19 1dfxA1 GLY 64 HA2 -0.06 0.18 0.13 -0.51 4.01 3.75 1dfxA1 GLY 64 HA3 -0.12 0.00 -0.01 -0.51 4.01 3.37 1dfxA1 SER 65 H -0.07 0.19 0.11 -0.55 8.46 8.14 1dfxA1 SER 65 HA -0.03 0.00 0.31 -0.75 4.49 4.03 1dfxA1 SER 65 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.90 1dfxA1 SER 65 HB3 -0.04 -0.02 0.12 -0.04 3.93 3.95 1dfxA1 VAL 66 H -0.08 0.55 -0.12 -0.55 8.24 8.04 1dfxA1 VAL 66 HA -0.05 0.17 0.81 -0.75 4.13 4.31 1dfxA1 VAL 66 HB -0.10 -0.05 -0.10 -0.04 2.12 1.82 1dfxA1 VAL 66 HG13 -0.07 0.04 -0.07 -0.04 0.97 0.83 1dfxA1 VAL 66 HG23 -0.06 -0.03 -0.12 -0.04 0.95 0.70 1dfxA1 PRO 67 HA -0.02 0.17 0.38 -0.51 4.44 4.46 1dfxA1 PRO 67 HB2 -0.03 -0.05 0.00 -0.04 2.28 2.17 1dfxA1 PRO 67 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1dfxA1 PRO 67 HG2 -0.02 -0.03 0.05 -0.04 2.03 1.99 1dfxA1 PRO 67 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 1dfxA1 PRO 67 HD2 -0.04 0.02 0.14 -0.04 3.68 3.76 1dfxA1 PRO 67 HD3 -0.03 0.18 0.18 -0.04 3.65 3.94 1dfxA1 HIS 68 H 0.04 0.51 0.49 -0.55 8.41 8.91 1dfxA1 HIS 68 HA -0.18 0.03 0.71 -0.75 4.63 4.44 1dfxA1 HIS 68 HB2 -0.21 0.21 0.01 -0.04 3.26 3.23 1dfxA1 HIS 68 HB3 -0.11 -0.03 0.14 -0.04 3.20 3.15 1dfxA1 HIS 68 HD2 -0.74 0.08 -0.15 -0.04 6.97 6.11 1dfxA1 HIS 68 HE1 -0.54 -0.16 -0.26 -0.04 7.75 6.75 1dfxA1 PRO 69 HA -0.06 0.02 0.44 -0.51 4.44 4.33 1dfxA1 PRO 69 HB2 -0.39 0.08 -0.00 -0.04 2.28 1.92 1dfxA1 PRO 69 HB3 -0.08 -0.04 0.11 -0.04 2.02 1.97 1dfxA1 PRO 69 HG2 -0.37 -0.01 0.06 -0.04 2.03 1.67 1dfxA1 PRO 69 HG3 -0.16 0.04 0.07 -0.04 2.03 1.94 1dfxA1 PRO 69 HD2 -1.31 0.06 0.21 -0.04 3.68 2.60 1dfxA1 PRO 69 HD3 -0.35 0.25 0.20 -0.04 3.65 3.71 1dfxA1 MET 70 H 0.03 0.08 0.09 -0.55 8.47 8.14 1dfxA1 MET 70 HA 0.25 0.11 0.90 -0.75 4.52 5.02 1dfxA1 MET 70 HB2 0.06 -0.02 0.21 -0.04 2.15 2.36 1dfxA1 MET 70 HB3 0.12 -0.11 0.25 -0.04 2.03 2.25 1dfxA1 MET 70 HG2 0.10 0.14 -0.29 -0.04 2.63 2.54 1dfxA1 MET 70 HG3 0.09 0.28 -0.05 -0.04 2.56 2.84 1dfxA1 MET 70 HE3 0.27 0.05 -0.21 -0.04 2.10 2.17 1dfxA1 GLU 71 H 0.13 0.58 0.05 -0.55 8.60 8.81 1dfxA1 GLU 71 HA 0.00 0.17 0.83 -0.75 4.29 4.54 1dfxA1 GLU 71 HB2 0.11 0.11 0.12 -0.04 2.09 2.39 1dfxA1 GLU 71 HB3 0.06 -0.11 0.06 -0.04 1.99 1.97 1dfxA1 GLU 71 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 1dfxA1 GLU 71 HG3 0.04 0.04 0.03 -0.04 2.34 2.40 1dfxA1 GLU 72 H -0.04 0.17 0.14 -0.55 8.60 8.32 1dfxA1 GLU 72 HA -0.29 0.11 0.34 -0.75 4.29 3.69 1dfxA1 GLU 72 HB2 -0.07 -0.01 0.16 -0.04 2.09 2.13 1dfxA1 GLU 72 HB3 -0.04 0.01 0.02 -0.04 1.99 1.94 1dfxA1 GLU 72 HG2 -0.07 0.00 0.02 -0.04 2.34 2.25 1dfxA1 GLU 72 HG3 -0.13 0.03 0.05 -0.04 2.34 2.25 1dfxA1 LYS 73 H 0.09 -0.01 -0.34 -0.55 8.42 7.61 1dfxA1 LYS 73 HA 0.19 0.31 1.01 -0.75 4.32 5.07 1dfxA1 LYS 73 HB2 0.11 -0.01 -0.03 -0.04 1.87 1.89 1dfxA1 LYS 73 HB3 0.11 0.04 0.11 -0.04 1.79 2.00 1dfxA1 LYS 73 HG2 0.04 -0.18 -0.19 -0.04 1.46 1.10 1dfxA1 LYS 73 HG3 0.05 0.01 -0.05 -0.04 1.46 1.43 1dfxA1 LYS 73 HD2 0.04 0.11 -0.18 -0.04 1.69 1.61 1dfxA1 LYS 73 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 1dfxA1 LYS 73 HE2 0.07 0.02 0.02 -0.04 2.99 3.06 1dfxA1 LYS 73 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 1dfxA1 HIS 74 H 0.33 0.29 -0.41 -0.55 8.41 8.08 1dfxA1 HIS 74 HA 0.25 0.07 0.61 -0.75 4.63 4.81 1dfxA1 HIS 74 HB2 0.12 0.09 -0.20 -0.04 3.26 3.23 1dfxA1 HIS 74 HB3 0.14 -0.11 0.06 -0.04 3.20 3.25 1dfxA1 HIS 74 HD2 0.19 -0.12 -0.01 -0.04 6.97 6.98 1dfxA1 HIS 74 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1dfxA1 TRP 75 H 0.39 0.16 0.11 -0.55 7.97 8.09 1dfxA1 TRP 75 HA 0.02 0.41 0.66 -0.75 4.62 4.96 1dfxA1 TRP 75 HB2 0.03 0.01 0.01 -0.04 3.23 3.24 1dfxA1 TRP 75 HB3 0.05 0.17 -0.42 -0.04 3.23 2.98 1dfxA1 TRP 75 HD1 0.05 0.10 -0.54 -0.04 7.22 6.80 1dfxA1 TRP 75 HE1 0.12 0.40 0.01 -0.04 10.20 10.70 1dfxA1 TRP 75 HE3 0.09 -0.17 -0.28 -0.04 7.59 7.18 1dfxA1 TRP 75 HZ2 0.12 0.03 0.01 -0.04 7.44 7.55 1dfxA1 TRP 75 HZ3 0.08 0.03 -0.07 -0.04 7.13 7.12 1dfxA1 TRP 75 HH2 0.09 0.00 -0.01 -0.04 7.19 7.23 1dfxA1 ILE 76 H 0.07 0.27 0.09 -0.55 8.25 8.13 1dfxA1 ILE 76 HA -0.46 0.09 0.79 -0.75 4.18 3.84 1dfxA1 ILE 76 HB -0.06 0.01 0.12 -0.04 1.89 1.91 1dfxA1 ILE 76 HG12 -0.21 0.10 0.03 -0.04 1.49 1.37 1dfxA1 ILE 76 HG13 -0.24 0.07 0.01 -0.04 1.21 1.01 1dfxA1 ILE 76 HG23 -0.19 -0.03 -0.14 -0.04 0.93 0.53 1dfxA1 ILE 76 HD13 -1.02 -0.02 -0.15 -0.04 0.88 -0.36 1dfxA1 GLU 77 H -0.65 0.53 0.38 -0.55 8.60 8.31 1dfxA1 GLU 77 HA -0.19 0.19 0.48 -0.75 4.29 4.02 1dfxA1 GLU 77 HB2 -0.59 -0.01 0.09 -0.04 2.09 1.54 1dfxA1 GLU 77 HB3 0.25 -0.01 0.05 -0.04 1.99 2.24 1dfxA1 GLU 77 HG2 -1.51 0.04 -0.03 -0.04 2.34 0.80 1dfxA1 GLU 77 HG3 -0.94 -0.06 0.04 -0.04 2.34 1.33 1dfxA1 TRP 78 H -0.47 0.22 0.11 -0.55 7.97 7.28 1dfxA1 TRP 78 HA 0.02 0.21 0.62 -0.75 4.62 4.71 1dfxA1 TRP 78 HB2 -0.35 0.05 -0.07 -0.04 3.23 2.82 1dfxA1 TRP 78 HB3 -0.01 0.08 -0.12 -0.04 3.23 3.14 1dfxA1 TRP 78 HD1 -0.04 0.03 -0.67 -0.04 7.22 6.50 1dfxA1 TRP 78 HE1 -0.01 -0.00 -0.28 -0.04 10.20 9.87 1dfxA1 TRP 78 HE3 0.20 0.10 -0.28 -0.04 7.59 7.56 1dfxA1 TRP 78 HZ2 -0.41 -0.01 -0.19 -0.04 7.44 6.79 1dfxA1 TRP 78 HZ3 -0.09 0.04 -0.10 -0.04 7.13 6.94 1dfxA1 TRP 78 HH2 -0.65 0.00 -0.16 -0.04 7.19 6.34 1dfxA1 ILE 79 H 0.25 0.61 0.28 -0.55 8.25 8.84 1dfxA1 ILE 79 HA 0.17 0.24 0.92 -0.75 4.18 4.75 1dfxA1 ILE 79 HB 0.25 -0.02 0.09 -0.04 1.89 2.17 1dfxA1 ILE 79 HG12 0.06 0.04 -0.14 -0.04 1.49 1.41 1dfxA1 ILE 79 HG13 0.08 -0.05 -0.38 -0.04 1.21 0.82 1dfxA1 ILE 79 HG23 0.27 0.00 -0.16 -0.04 0.93 1.00 1dfxA1 ILE 79 HD13 0.08 0.02 -0.38 -0.04 0.88 0.55 1dfxA1 GLU 80 H 0.21 0.84 0.35 -0.55 8.60 9.46 1dfxA1 GLU 80 HA -0.01 0.29 1.07 -0.75 4.29 4.88 1dfxA1 GLU 80 HB2 0.20 -0.03 -0.14 -0.04 2.09 2.07 1dfxA1 GLU 80 HB3 0.16 -0.06 0.05 -0.04 1.99 2.10 1dfxA1 GLU 80 HG2 -0.06 0.03 -0.39 -0.04 2.34 1.87 1dfxA1 GLU 80 HG3 -0.08 -0.01 -0.23 -0.04 2.34 1.98 1dfxA1 LEU 81 H -0.42 0.85 0.34 -0.55 8.37 8.59 1dfxA1 LEU 81 HA -0.25 0.24 0.92 -0.75 4.35 4.50 1dfxA1 LEU 81 HB2 -1.37 0.01 -0.02 -0.04 1.64 0.22 1dfxA1 LEU 81 HB3 -0.67 -0.08 0.09 -0.04 1.64 0.94 1dfxA1 LEU 81 HG -0.37 -0.00 -0.14 -0.04 1.64 1.09 1dfxA1 LEU 81 HD13 -0.27 -0.01 -0.23 -0.04 0.93 0.37 1dfxA1 LEU 81 HD23 -0.29 0.01 -0.14 -0.04 0.89 0.43 1dfxA1 LEU 82 H -0.18 0.71 0.38 -0.55 8.37 8.74 1dfxA1 LEU 82 HA -0.16 0.36 0.97 -0.75 4.35 4.77 1dfxA1 LEU 82 HB2 -0.09 -0.08 0.19 -0.04 1.64 1.62 1dfxA1 LEU 82 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.48 1dfxA1 LEU 82 HG -0.06 0.02 -0.21 -0.04 1.64 1.35 1dfxA1 LEU 82 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.76 1dfxA1 LEU 82 HD23 -0.08 0.02 -0.08 -0.04 0.89 0.71 1dfxA1 ALA 83 H -0.18 0.58 0.21 -0.55 8.40 8.46 1dfxA1 ALA 83 HA -0.11 0.06 0.58 -0.75 4.34 4.11 1dfxA1 ALA 83 HB3 -0.18 0.03 -0.08 -0.04 1.41 1.13 1dfxA1 ASP 84 H -0.07 0.17 0.14 -0.55 8.40 8.10 1dfxA1 ASP 84 HA -0.04 -0.06 0.42 -0.75 4.63 4.20 1dfxA1 ASP 84 HB2 -0.04 -0.02 0.18 -0.04 2.71 2.79 1dfxA1 ASP 84 HB3 -0.03 0.06 0.15 -0.04 2.70 2.84 1dfxA1 GLY 85 H -0.02 0.06 -0.02 -0.55 8.43 7.90 1dfxA1 GLY 85 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1dfxA1 GLY 85 HA3 -0.01 0.06 0.44 -0.51 4.01 3.98 1dfxA1 ARG 86 H -0.09 0.52 -0.28 -0.55 8.46 8.06 1dfxA1 ARG 86 HA -0.01 0.19 1.08 -0.75 4.34 4.85 1dfxA1 ARG 86 HB2 -0.30 0.13 0.03 -0.04 1.90 1.72 1dfxA1 ARG 86 HB3 -0.40 -0.06 -0.10 -0.04 1.80 1.20 1dfxA1 ARG 86 HG2 0.05 -0.04 -0.02 -0.04 1.67 1.62 1dfxA1 ARG 86 HG3 -0.04 0.08 -0.30 -0.04 1.67 1.37 1dfxA1 ARG 86 HD2 -0.19 0.03 -0.09 -0.04 3.22 2.93 1dfxA1 ARG 86 HD3 -0.26 -0.06 -0.05 -0.04 3.22 2.81 1dfxA1 SER 87 H 0.05 0.26 0.10 -0.55 8.46 8.32 1dfxA1 SER 87 HA -0.09 0.23 0.89 -0.75 4.49 4.76 1dfxA1 SER 87 HB2 -0.06 0.00 -0.08 -0.04 3.95 3.78 1dfxA1 SER 87 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.98 1dfxA1 TYR 88 H -0.11 0.77 0.25 -0.55 8.29 8.65 1dfxA1 TYR 88 HA -0.06 0.14 0.87 -0.75 4.56 4.75 1dfxA1 TYR 88 HB2 -0.49 0.02 0.17 -0.04 3.06 2.73 1dfxA1 TYR 88 HB3 -0.22 0.02 -0.03 -0.04 2.98 2.71 1dfxA1 TYR 88 HD2 -0.02 0.02 -0.32 -0.04 7.15 6.79 1dfxA1 TYR 88 HE2 0.01 0.10 -0.02 -0.04 6.85 6.89 1dfxA1 THR 89 H 0.02 0.22 0.16 -0.55 8.28 8.13 1dfxA1 THR 89 HA -0.02 0.31 1.10 -0.75 4.39 5.02 1dfxA1 THR 89 HB -0.28 -0.02 0.04 -0.04 4.32 4.02 1dfxA1 THR 89 HG23 -0.88 0.00 -0.26 -0.04 1.22 0.05 1dfxA1 LYS 90 H 0.16 0.75 0.32 -0.55 8.42 9.10 1dfxA1 LYS 90 HA 0.06 0.12 0.89 -0.75 4.32 4.64 1dfxA1 LYS 90 HB2 0.01 -0.00 0.02 -0.04 1.87 1.86 1dfxA1 LYS 90 HB3 0.15 -0.03 0.19 -0.04 1.79 2.06 1dfxA1 LYS 90 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.43 1dfxA1 LYS 90 HG3 0.09 0.05 -0.31 -0.04 1.46 1.25 1dfxA1 LYS 90 HD2 0.07 -0.02 0.15 -0.04 1.69 1.85 1dfxA1 LYS 90 HD3 0.00 -0.05 0.07 -0.04 1.68 1.66 1dfxA1 LYS 90 HE2 0.08 -0.04 0.02 -0.04 2.99 3.01 1dfxA1 LYS 90 HE3 0.15 0.44 0.03 -0.04 2.99 3.57 1dfxA1 PHE 91 H 0.24 0.13 0.13 -0.55 8.34 8.29 1dfxA1 PHE 91 HA 0.33 0.18 0.90 -0.75 4.62 5.28 1dfxA1 PHE 91 HB2 0.13 -0.06 0.17 -0.04 3.15 3.36 1dfxA1 PHE 91 HB3 0.21 0.10 0.08 -0.04 3.06 3.41 1dfxA1 PHE 91 HD2 0.17 0.07 0.02 -0.04 7.28 7.50 1dfxA1 PHE 91 HE2 -0.24 -0.01 -0.06 -0.04 7.38 7.03 1dfxA1 PHE 91 HZ -0.22 -0.03 -0.07 -0.04 7.32 6.96 1dfxA1 LEU 92 H 0.38 0.61 0.18 -0.55 8.37 9.00 1dfxA1 LEU 92 HA 0.23 0.08 0.80 -0.75 4.35 4.70 1dfxA1 LEU 92 HB2 0.26 0.31 -0.06 -0.04 1.64 2.11 1dfxA1 LEU 92 HB3 0.24 -0.01 -0.01 -0.04 1.64 1.82 1dfxA1 LEU 92 HG 0.17 -0.04 -0.30 -0.04 1.64 1.43 1dfxA1 LEU 92 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1dfxA1 LEU 92 HD23 0.11 0.04 -0.09 -0.04 0.89 0.91 1dfxA1 LYS 93 H 0.19 0.15 0.16 -0.55 8.42 8.37 1dfxA1 LYS 93 HA 0.14 0.20 0.83 -0.75 4.32 4.73 1dfxA1 LYS 93 HB2 0.06 -0.05 0.03 -0.04 1.87 1.86 1dfxA1 LYS 93 HB3 -0.06 0.09 0.06 -0.04 1.79 1.83 1dfxA1 LYS 93 HG2 0.13 -0.03 -0.22 -0.04 1.46 1.31 1dfxA1 LYS 93 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 1dfxA1 LYS 93 HD2 0.05 -0.03 0.06 -0.04 1.69 1.72 1dfxA1 LYS 93 HD3 0.37 0.39 -0.01 -0.04 1.68 2.39 1dfxA1 LYS 93 HE2 0.11 -0.06 -0.05 -0.04 2.99 2.95 1dfxA1 LYS 93 HE3 0.21 -0.03 -0.01 -0.04 2.99 3.12 1dfxA1 PRO 94 HA -0.14 0.09 0.25 -0.51 4.44 4.13 1dfxA1 PRO 94 HB2 -0.23 -0.01 -0.02 -0.04 2.28 1.98 1dfxA1 PRO 94 HB3 -0.24 -0.11 -0.26 -0.04 2.02 1.37 1dfxA1 PRO 94 HG2 -0.67 0.02 0.02 -0.04 2.03 1.36 1dfxA1 PRO 94 HG3 -1.26 0.14 -0.18 -0.04 2.03 0.69 1dfxA1 PRO 94 HD2 -0.40 0.08 0.17 -0.04 3.68 3.48 1dfxA1 PRO 94 HD3 -1.16 0.18 0.13 -0.04 3.65 2.75 1dfxA1 GLY 95 H -0.01 0.53 0.34 -0.55 8.43 8.74 1dfxA1 GLY 95 HA2 -0.01 -0.05 0.40 -0.51 4.01 3.84 1dfxA1 GLY 95 HA3 -0.02 0.08 0.63 -0.51 4.01 4.19 1dfxA1 ASP 96 H 0.05 0.47 -0.20 -0.55 8.40 8.17 1dfxA1 ASP 96 HA 0.04 0.05 0.64 -0.75 4.63 4.60 1dfxA1 ASP 96 HB2 0.12 0.13 0.13 -0.04 2.71 3.05 1dfxA1 ASP 96 HB3 0.08 0.08 0.14 -0.04 2.70 2.96 1dfxA1 ALA 97 H 0.04 0.05 0.19 -0.55 8.40 8.14 1dfxA1 ALA 97 HA 0.03 0.15 0.59 -0.75 4.34 4.36 1dfxA1 ALA 97 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 1dfxA1 PRO 98 HA 0.05 0.10 0.53 -0.51 4.44 4.61 1dfxA1 PRO 98 HB2 0.01 0.08 0.38 -0.04 2.28 2.71 1dfxA1 PRO 98 HB3 0.05 0.06 0.15 -0.04 2.02 2.25 1dfxA1 PRO 98 HG2 0.02 -0.03 0.17 -0.04 2.03 2.14 1dfxA1 PRO 98 HG3 0.03 0.12 0.24 -0.04 2.03 2.37 1dfxA1 PRO 98 HD2 0.02 0.02 0.14 -0.04 3.68 3.82 1dfxA1 PRO 98 HD3 0.04 0.20 0.21 -0.04 3.65 4.06 1dfxA1 GLU 99 H 0.04 0.62 -0.08 -0.55 8.60 8.64 1dfxA1 GLU 99 HA 0.04 0.29 0.72 -0.75 4.29 4.59 1dfxA1 GLU 99 HB2 0.04 0.01 0.02 -0.04 2.09 2.12 1dfxA1 GLU 99 HB3 0.03 0.02 -0.23 -0.04 1.99 1.77 1dfxA1 GLU 99 HG2 0.03 -0.06 -0.21 -0.04 2.34 2.06 1dfxA1 GLU 99 HG3 0.02 -0.02 -0.34 -0.04 2.34 1.97 1dfxA1 ALA 100 H 0.04 0.54 0.33 -0.55 8.40 8.77 1dfxA1 ALA 100 HA -0.09 0.12 0.78 -0.75 4.34 4.40 1dfxA1 ALA 100 HB3 -0.17 0.01 -0.11 -0.04 1.41 1.09 1dfxA1 PHE 101 H -0.12 0.20 0.17 -0.55 8.34 8.04 1dfxA1 PHE 101 HA -0.07 0.36 1.02 -0.75 4.62 5.17 1dfxA1 PHE 101 HB2 -0.05 -0.02 -0.05 -0.04 3.15 3.00 1dfxA1 PHE 101 HB3 -0.10 -0.03 0.07 -0.04 3.06 2.97 1dfxA1 PHE 101 HD2 -0.01 -0.03 -0.28 -0.04 7.28 6.93 1dfxA1 PHE 101 HE2 0.02 -0.02 -0.29 -0.04 7.38 7.05 1dfxA1 PHE 101 HZ 0.04 0.04 -0.25 -0.04 7.32 7.11 1dfxA1 PHE 102 H -0.52 0.56 0.26 -0.55 8.34 8.09 1dfxA1 PHE 102 HA -0.27 0.16 0.83 -0.75 4.62 4.59 1dfxA1 PHE 102 HB2 -0.06 -0.05 0.01 -0.04 3.15 3.01 1dfxA1 PHE 102 HB3 0.14 0.04 -0.12 -0.04 3.06 3.07 1dfxA1 PHE 102 HD2 0.03 0.02 -0.15 -0.04 7.28 7.14 1dfxA1 PHE 102 HE2 0.03 -0.02 -0.36 -0.04 7.38 6.99 1dfxA1 PHE 102 HZ 0.04 0.07 -0.22 -0.04 7.32 7.17 1dfxA1 ALA 103 H -0.09 0.17 0.06 -0.55 8.40 7.99 1dfxA1 ALA 103 HA -0.03 0.29 0.67 -0.75 4.34 4.51 1dfxA1 ALA 103 HB3 0.18 -0.01 0.14 -0.04 1.41 1.68 1dfxA1 ILE 104 H 0.07 0.35 0.33 -0.55 8.25 8.45 1dfxA1 ILE 104 HA 0.12 0.09 0.52 -0.75 4.18 4.16 1dfxA1 ILE 104 HB 0.10 0.06 -0.28 -0.04 1.89 1.73 1dfxA1 ILE 104 HG12 -0.04 0.02 -0.38 -0.04 1.49 1.05 1dfxA1 ILE 104 HG13 -0.10 0.02 -0.03 -0.04 1.21 1.06 1dfxA1 ILE 104 HG23 0.11 -0.00 -0.23 -0.04 0.93 0.77 1dfxA1 ILE 104 HD13 -0.42 0.00 -0.22 -0.04 0.88 0.19 1dfxA1 ASP 105 H 0.05 0.18 0.04 -0.55 8.40 8.12 1dfxA1 ASP 105 HA 0.05 0.13 0.70 -0.75 4.63 4.76 1dfxA1 ASP 105 HB2 0.04 0.01 0.03 -0.04 2.71 2.75 1dfxA1 ASP 105 HB3 0.03 0.01 0.19 -0.04 2.70 2.89 1dfxA1 ALA 106 H 0.11 0.38 0.05 -0.55 8.40 8.39 1dfxA1 ALA 106 HA 0.03 -0.01 0.42 -0.75 4.34 4.03 1dfxA1 ALA 106 HB3 -0.01 0.07 -0.09 -0.04 1.41 1.34 1dfxA1 SER 107 H 0.04 0.12 0.14 -0.55 8.46 8.21 1dfxA1 SER 107 HA 0.15 0.22 0.76 -0.75 4.49 4.86 1dfxA1 SER 107 HB2 0.04 0.04 0.04 -0.04 3.95 4.03 1dfxA1 SER 107 HB3 0.05 0.03 0.08 -0.04 3.93 4.05 1dfxA1 LYS 108 H 0.00 0.02 -0.02 -0.55 8.42 7.87 1dfxA1 LYS 108 HA -0.02 0.22 1.03 -0.75 4.32 4.79 1dfxA1 LYS 108 HB2 -0.03 0.04 0.06 -0.04 1.87 1.90 1dfxA1 LYS 108 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1dfxA1 LYS 108 HG2 -0.04 -0.07 0.22 -0.04 1.46 1.53 1dfxA1 LYS 108 HG3 -0.04 0.03 -0.08 -0.04 1.46 1.32 1dfxA1 LYS 108 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1dfxA1 LYS 108 HD3 -0.02 -0.05 0.07 -0.04 1.68 1.64 1dfxA1 LYS 108 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1dfxA1 LYS 108 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1dfxA1 VAL 109 H -0.12 0.17 0.18 -0.55 8.24 7.92 1dfxA1 VAL 109 HA -0.17 0.31 0.98 -0.75 4.13 4.50 1dfxA1 VAL 109 HB -0.34 0.05 -0.07 -0.04 2.12 1.72 1dfxA1 VAL 109 HG13 -0.39 -0.01 -0.44 -0.04 0.97 0.09 1dfxA1 VAL 109 HG23 -0.60 -0.01 -0.22 -0.04 0.95 0.08 1dfxA1 THR 110 H -0.15 0.70 0.37 -0.55 8.28 8.65 1dfxA1 THR 110 HA -0.08 0.18 1.12 -0.75 4.39 4.85 1dfxA1 THR 110 HB -0.08 -0.03 0.16 -0.04 4.32 4.33 1dfxA1 THR 110 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.02 1dfxA1 ALA 111 H -0.04 0.82 0.38 -0.55 8.40 9.01 1dfxA1 ALA 111 HA -0.05 0.33 1.26 -0.75 4.34 5.12 1dfxA1 ALA 111 HB3 0.00 -0.01 -0.06 -0.04 1.41 1.30 1dfxA1 ARG 112 H 0.06 0.72 0.42 -0.55 8.46 9.11 1dfxA1 ARG 112 HA 0.08 0.36 1.25 -0.75 4.34 5.27 1dfxA1 ARG 112 HB2 0.25 -0.07 0.03 -0.04 1.90 2.07 1dfxA1 ARG 112 HB3 0.24 0.02 0.06 -0.04 1.80 2.08 1dfxA1 ARG 112 HG2 -0.00 0.01 -0.34 -0.04 1.67 1.29 1dfxA1 ARG 112 HG3 0.04 0.02 -0.21 -0.04 1.67 1.48 1dfxA1 ARG 112 HD2 -0.12 -0.01 -0.09 -0.04 3.22 2.97 1dfxA1 ARG 112 HD3 -0.03 -0.04 -0.11 -0.04 3.22 3.00 1dfxA1 GLU 113 H 0.18 0.57 0.43 -0.55 8.60 9.23 1dfxA1 GLU 113 HA -0.01 0.24 0.88 -0.75 4.29 4.65 1dfxA1 GLU 113 HB2 -0.10 0.02 0.09 -0.04 2.09 2.05 1dfxA1 GLU 113 HB3 0.02 -0.02 -0.08 -0.04 1.99 1.87 1dfxA1 GLU 113 HG2 -0.01 0.09 -0.09 -0.04 2.34 2.30 1dfxA1 GLU 113 HG3 0.13 -0.07 0.10 -0.04 2.34 2.46 1dfxA1 TYR 114 H -0.61 0.43 0.26 -0.55 8.29 7.82 1dfxA1 TYR 114 HA -0.22 0.31 1.00 -0.75 4.56 4.89 1dfxA1 TYR 114 HB2 -1.09 0.00 -0.17 -0.04 3.06 1.76 1dfxA1 TYR 114 HB3 -2.39 -0.09 0.08 -0.04 2.98 0.54 1dfxA1 TYR 114 HD2 -0.57 -0.07 -0.27 -0.04 7.15 6.19 1dfxA1 TYR 114 HE2 -0.18 -0.03 -0.16 -0.04 6.85 6.45 1dfxA1 CYS 115 H -0.60 0.73 0.18 -0.55 8.50 8.26 1dfxA1 CYS 115 HA -0.46 0.23 0.86 -0.75 4.58 4.45 1dfxA1 CYS 115 HB2 -0.16 0.13 -0.01 -0.04 2.97 2.88 1dfxA1 CYS 115 HB3 -0.13 0.03 0.10 -0.04 2.97 2.93 1dfxA1 ASN 116 H -0.50 0.56 0.27 -0.55 8.53 8.31 1dfxA1 ASN 116 HA -0.20 0.07 0.36 -0.75 4.76 4.24 1dfxA1 ASN 116 HB2 -0.10 0.05 0.07 -0.04 2.88 2.87 1dfxA1 ASN 116 HB3 -0.79 0.05 0.13 -0.04 2.79 2.13 1dfxA1 ASN 116 HD21 0.35 0.46 -0.29 -0.04 7.03 7.51 1dfxA1 ASN 116 HD22 0.31 0.00 -0.08 -0.04 7.74 7.93 1dfxA1 LEU 117 H -0.11 -0.05 -0.26 -0.55 8.37 7.40 1dfxA1 LEU 117 HA -0.20 0.24 0.78 -0.75 4.35 4.42 1dfxA1 LEU 117 HB2 -0.83 -0.09 0.02 -0.04 1.64 0.71 1dfxA1 LEU 117 HB3 -0.66 0.03 -0.04 -0.04 1.64 0.93 1dfxA1 LEU 117 HG -0.08 -0.05 0.06 -0.04 1.64 1.53 1dfxA1 LEU 117 HD13 -0.40 0.00 -0.01 -0.04 0.93 0.48 1dfxA1 LEU 117 HD23 -0.07 0.04 -0.05 -0.04 0.89 0.76 1dfxA1 HIS 118 H -0.22 -0.09 -0.09 -0.55 8.41 7.46 1dfxA1 HIS 118 HA -0.05 0.29 0.97 -0.75 4.63 5.09 1dfxA1 HIS 118 HB2 -0.58 -0.02 0.04 -0.04 3.26 2.66 1dfxA1 HIS 118 HB3 -0.12 0.02 0.14 -0.04 3.20 3.20 1dfxA1 HIS 118 HD2 0.02 0.12 -0.09 -0.04 6.97 6.97 1dfxA1 HIS 118 HE1 -0.41 0.01 -0.06 -0.04 7.75 7.26 1dfxA1 GLY 119 H -0.45 0.55 -0.10 -0.55 8.43 7.88 1dfxA1 GLY 119 HA2 -0.36 0.04 0.24 -0.51 4.01 3.42 1dfxA1 GLY 119 HA3 -0.21 0.10 0.55 -0.51 4.01 3.94 1dfxA1 HIS 120 H -0.17 0.14 0.13 -0.55 8.41 7.96 1dfxA1 HIS 120 HA -0.01 0.28 0.79 -0.75 4.63 4.94 1dfxA1 HIS 120 HB2 0.11 -0.06 -0.02 -0.04 3.26 3.25 1dfxA1 HIS 120 HB3 -0.16 0.00 -0.25 -0.04 3.20 2.75 1dfxA1 HIS 120 HD2 0.15 0.22 0.02 -0.04 6.97 7.31 1dfxA1 HIS 120 HE1 0.08 -0.00 -0.01 -0.04 7.75 7.78 1dfxA1 TRP 121 H 0.27 0.62 0.43 -0.55 7.97 8.74 1dfxA1 TRP 121 HA -0.10 -0.12 1.00 -0.75 4.62 4.65 1dfxA1 TRP 121 HB2 -0.03 0.16 -0.01 -0.04 3.23 3.31 1dfxA1 TRP 121 HB3 -0.02 0.02 -0.05 -0.04 3.23 3.13 1dfxA1 TRP 121 HD1 -0.16 0.16 -0.25 -0.04 7.22 6.93 1dfxA1 TRP 121 HE1 -0.43 0.12 -0.40 -0.04 10.20 9.45 1dfxA1 TRP 121 HE3 -0.02 0.07 0.00 -0.04 7.59 7.60 1dfxA1 TRP 121 HZ2 -0.18 0.31 0.05 -0.04 7.44 7.58 1dfxA1 TRP 121 HZ3 -0.01 0.05 -0.04 -0.04 7.13 7.09 1dfxA1 TRP 121 HH2 -0.02 -0.35 -0.01 -0.04 7.19 6.77 1dfxA1 LYS 122 H 0.12 0.18 0.25 -0.55 8.42 8.43 1dfxA1 LYS 122 HA 0.05 0.42 1.18 -0.75 4.32 5.22 1dfxA1 LYS 122 HB2 -0.03 0.04 0.12 -0.04 1.87 1.96 1dfxA1 LYS 122 HB3 -0.10 -0.04 -0.15 -0.04 1.79 1.45 1dfxA1 LYS 122 HG2 -0.09 -0.11 -0.07 -0.04 1.46 1.15 1dfxA1 LYS 122 HG3 -0.02 0.03 -0.29 -0.04 1.46 1.14 1dfxA1 LYS 122 HD2 -0.04 -0.01 -0.12 -0.04 1.69 1.48 1dfxA1 LYS 122 HD3 -0.08 0.01 -0.09 -0.04 1.68 1.49 1dfxA1 LYS 122 HE2 -0.10 -0.04 -0.05 -0.04 2.99 2.76 1dfxA1 LYS 122 HE3 -0.06 0.01 -0.08 -0.04 2.99 2.82 1dfxA1 ALA 123 H 0.01 0.56 0.45 -0.55 8.40 8.86 1dfxA1 ALA 123 HA 0.02 0.05 0.59 -0.75 4.34 4.24 1dfxA1 ALA 123 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1dfxA1 GLU 124 H -0.00 0.23 0.24 -0.55 8.60 8.52 1dfxA1 GLU 124 HA -0.04 0.25 1.04 -0.75 4.29 4.78 1dfxA1 GLU 124 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 1dfxA1 GLU 124 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 1dfxA1 GLU 124 HG2 -0.03 0.05 -0.05 -0.04 2.34 2.27 1dfxA1 GLU 124 HG3 -0.02 -0.02 -0.10 -0.04 2.34 2.16 1dfxA1 ASN 125 H -0.06 0.51 0.25 -0.55 8.53 8.68 1dfxA1 ASN 125 HA 0.00 0.14 0.28 -0.75 4.76 4.43 1dfxA1 ASN 125 HB2 -0.11 -0.04 0.23 -0.04 2.88 2.92 1dfxA1 ASN 125 HB3 -0.02 0.03 0.25 -0.04 2.79 3.01 1dfxA1 ASN 125 HD21 0.18 -0.00 0.01 -0.04 7.03 7.17 1dfxA1 ASN 125 HD22 0.06 0.01 0.09 -0.04 7.74 7.86