============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 20 0.840 3.165 77.469 42.088 -99.200 -91.000 PHE 34 1.000 7.748 78.710 45.178 -99.200 -91.000 HIS 35 0.900 14.070 78.494 53.154 -99.200 -91.000 PHE 41 1.000 17.394 70.662 40.489 -99.200 -91.000 TYR 43 0.840 15.509 67.249 31.396 -99.200 -91.000 PHE 50 1.000 12.312 76.752 34.694 -99.200 -91.000 TYR 58 0.840 10.753 83.351 42.819 -99.200 -91.000 TRP 60 1.040 9.000 80.833 32.045 -99.200 -91.000 TRP6 60 1.020 7.015 80.152 33.123 -99.200 -91.000 HIS 61 0.900 4.145 83.992 36.818 -99.200 -91.000 HIS 85 0.900 4.596 64.976 46.880 -99.200 -91.000 TRP 93 1.040 1.952 78.988 33.796 -99.200 -91.000 TRP6 93 1.020 2.395 78.484 36.058 -99.200 -91.000 PHE 96 1.000 4.164 77.143 27.912 -99.200 -91.000 PHE 98 1.000 4.035 74.429 33.012 -99.200 -91.000 PHE 102 1.000 4.559 72.790 44.205 -99.200 -91.000 TRP 111 1.040 2.450 73.562 57.131 -99.200 -91.000 TRP6 111 1.020 3.800 71.642 56.885 -99.200 -91.000 PHE 118 1.000 9.118 72.645 34.993 -99.200 -91.000 HIS 119 0.900 6.635 65.352 31.914 -99.200 -91.000 HIS 121 0.900 1.535 66.237 31.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dukB1 GLY 0 HA2 0.00 -0.02 0.05 -0.51 4.01 3.53 3dukB1 GLY 0 HA3 0.00 -0.02 0.04 -0.51 4.01 3.52 3dukB1 SER 2 HA 0.02 -0.07 0.22 -0.75 4.49 3.90 3dukB1 SER 2 HB2 0.02 0.08 0.12 -0.04 3.95 4.13 3dukB1 SER 2 HB3 0.02 0.03 0.11 -0.04 3.93 4.05 3dukB1 VAL 3 H 0.03 0.10 0.11 -0.55 8.24 7.93 3dukB1 VAL 3 HA 0.05 0.17 0.88 -0.75 4.13 4.48 3dukB1 VAL 3 HB 0.04 -0.01 0.17 -0.04 2.12 2.28 3dukB1 VAL 3 HG13 0.04 0.00 -0.09 -0.04 0.97 0.87 3dukB1 VAL 3 HG23 0.02 0.00 -0.05 -0.04 0.95 0.89 3dukB1 LYS 4 H 0.03 0.03 -0.12 -0.55 8.42 7.81 3dukB1 LYS 4 HA 0.02 0.01 0.49 -0.75 4.32 4.09 3dukB1 LYS 4 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 3dukB1 LYS 4 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 3dukB1 LYS 4 HG2 0.02 0.06 -0.25 -0.04 1.46 1.25 3dukB1 LYS 4 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3dukB1 LYS 4 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3dukB1 LYS 4 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3dukB1 LYS 4 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 3dukB1 LYS 4 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3dukB1 VAL 5 H 0.02 0.09 0.23 -0.55 8.24 8.03 3dukB1 VAL 5 HA 0.03 0.03 0.41 -0.75 4.13 3.84 3dukB1 VAL 5 HB 0.00 -0.03 0.20 -0.04 2.12 2.25 3dukB1 VAL 5 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 3dukB1 VAL 5 HG23 0.01 0.03 0.17 -0.04 0.95 1.11 3dukB1 SER 6 H 0.03 0.13 0.24 -0.55 8.46 8.32 3dukB1 SER 6 HA 0.01 0.24 0.88 -0.75 4.49 4.87 3dukB1 SER 6 HB2 0.03 -0.04 0.12 -0.04 3.95 4.02 3dukB1 SER 6 HB3 0.04 0.23 0.01 -0.04 3.93 4.17 3dukB1 VAL 7 H 0.01 0.25 0.17 -0.55 8.24 8.12 3dukB1 VAL 7 HA -0.01 0.10 0.42 -0.75 4.13 3.89 3dukB1 VAL 7 HB 0.00 0.01 0.10 -0.04 2.12 2.19 3dukB1 VAL 7 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.89 3dukB1 VAL 7 HG23 -0.00 0.03 0.06 -0.04 0.95 0.99 3dukB1 ASP 8 H 0.02 0.06 -0.31 -0.55 8.40 7.62 3dukB1 ASP 8 HA 0.03 0.14 0.42 -0.75 4.63 4.46 3dukB1 ASP 8 HB2 0.04 0.02 0.08 -0.04 2.71 2.80 3dukB1 ASP 8 HB3 0.06 -0.02 0.06 -0.04 2.70 2.77 3dukB1 ASP 9 H 0.06 0.15 -0.10 -0.55 8.40 7.95 3dukB1 ASP 9 HA 0.18 0.11 0.46 -0.75 4.63 4.63 3dukB1 ASP 9 HB2 0.05 0.01 0.13 -0.04 2.71 2.86 3dukB1 ASP 9 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.64 3dukB1 ILE 10 H -0.05 0.40 -0.17 -0.55 8.25 7.88 3dukB1 ILE 10 HA -0.19 0.04 0.43 -0.75 4.18 3.70 3dukB1 ILE 10 HB -0.05 0.08 0.08 -0.04 1.89 1.96 3dukB1 ILE 10 HG12 -0.09 -0.01 -0.01 -0.04 1.49 1.34 3dukB1 ILE 10 HG13 -0.06 0.10 -0.01 -0.04 1.21 1.20 3dukB1 ILE 10 HG23 -0.07 0.00 -0.09 -0.04 0.93 0.74 3dukB1 ILE 10 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 3dukB1 ASP 11 H -0.04 0.33 -0.48 -0.55 8.40 7.66 3dukB1 ASP 11 HA -0.04 0.08 0.57 -0.75 4.63 4.48 3dukB1 ASP 11 HB2 0.00 0.13 0.18 -0.04 2.71 2.99 3dukB1 ASP 11 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.67 3dukB1 GLY 12 H -0.03 0.29 -0.13 -0.55 8.43 8.01 3dukB1 GLY 12 HA2 0.07 0.12 0.62 -0.51 4.01 4.30 3dukB1 GLY 12 HA3 0.19 0.06 0.34 -0.51 4.01 4.09 3dukB1 ILE 13 H -0.34 0.54 -0.10 -0.55 8.25 7.80 3dukB1 ILE 13 HA -0.25 0.04 0.39 -0.75 4.18 3.61 3dukB1 ILE 13 HB -0.41 0.09 0.05 -0.04 1.89 1.58 3dukB1 ILE 13 HG12 -1.03 -0.05 -0.13 -0.04 1.49 0.23 3dukB1 ILE 13 HG13 -1.74 -0.00 -0.04 -0.04 1.21 -0.62 3dukB1 ILE 13 HG23 -0.30 -0.01 -0.21 -0.04 0.93 0.37 3dukB1 ILE 13 HD13 -1.10 -0.00 -0.21 -0.04 0.88 -0.48 3dukB1 THR 14 H -0.14 0.32 -0.35 -0.55 8.28 7.57 3dukB1 THR 14 HA -0.09 0.03 0.45 -0.75 4.39 4.02 3dukB1 THR 14 HB -0.06 0.05 0.11 -0.04 4.32 4.39 3dukB1 THR 14 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.06 3dukB1 GLU 15 H -0.04 0.29 -0.47 -0.55 8.60 7.82 3dukB1 GLU 15 HA -0.01 0.03 0.39 -0.75 4.29 3.94 3dukB1 GLU 15 HB2 0.01 0.09 0.29 -0.04 2.09 2.44 3dukB1 GLU 15 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 3dukB1 GLU 15 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3dukB1 GLU 15 HG3 0.00 0.06 0.09 -0.04 2.34 2.45 3dukB1 VAL 16 H -0.02 0.45 -0.11 -0.55 8.24 8.01 3dukB1 VAL 16 HA -0.02 0.08 0.35 -0.75 4.13 3.79 3dukB1 VAL 16 HB 0.03 0.13 0.07 -0.04 2.12 2.31 3dukB1 VAL 16 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.74 3dukB1 VAL 16 HG23 -0.09 -0.03 0.03 -0.04 0.95 0.83 3dukB1 LEU 17 H -0.11 0.42 -0.33 -0.55 8.37 7.81 3dukB1 LEU 17 HA -0.20 0.00 0.37 -0.75 4.35 3.77 3dukB1 LEU 17 HB2 -0.11 0.09 0.09 -0.04 1.64 1.68 3dukB1 LEU 17 HB3 -0.10 -0.07 -0.04 -0.04 1.64 1.39 3dukB1 LEU 17 HG -0.23 0.22 0.04 -0.04 1.64 1.62 3dukB1 LEU 17 HD13 -0.17 -0.04 -0.12 -0.04 0.93 0.56 3dukB1 LEU 17 HD23 -0.62 -0.03 -0.10 -0.04 0.89 0.10 3dukB1 ASN 18 H -0.03 0.46 -0.37 -0.55 8.53 8.04 3dukB1 ASN 18 HA 0.00 0.02 0.52 -0.75 4.76 4.54 3dukB1 ASN 18 HB2 -0.01 0.20 0.18 -0.04 2.88 3.22 3dukB1 ASN 18 HB3 -0.01 -0.07 0.01 -0.04 2.79 2.68 3dukB1 ASN 18 HD21 -0.02 -0.11 -0.06 -0.04 7.03 6.81 3dukB1 ASN 18 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.60 3dukB1 VAL 19 H 0.00 0.34 -0.25 -0.55 8.24 7.78 3dukB1 VAL 19 HA 0.02 0.00 0.42 -0.75 4.13 3.81 3dukB1 VAL 19 HB 0.03 0.19 0.08 -0.04 2.12 2.37 3dukB1 VAL 19 HG13 0.06 -0.03 -0.14 -0.04 0.97 0.82 3dukB1 VAL 19 HG23 0.01 0.04 -0.00 -0.04 0.95 0.96 3dukB1 TYR 20 H 0.12 0.26 -0.55 -0.55 8.29 7.56 3dukB1 TYR 20 HA 0.12 0.07 0.26 -0.75 4.56 4.26 3dukB1 TYR 20 HB2 -0.03 -0.03 -0.04 -0.04 3.06 2.91 3dukB1 TYR 20 HB3 -0.09 0.20 0.10 -0.04 2.98 3.14 3dukB1 TYR 20 HD2 0.29 0.07 -0.06 -0.04 7.15 7.41 3dukB1 TYR 20 HE2 0.42 -0.04 -0.11 -0.04 6.85 7.08 3dukB1 ASN 22 HA -0.08 -0.07 0.32 -0.75 4.76 4.18 3dukB1 ASN 22 HB2 -0.02 0.16 0.08 -0.04 2.88 3.06 3dukB1 ASN 22 HB3 -0.03 -0.09 -0.08 -0.04 2.79 2.55 3dukB1 ASN 22 HD21 -0.02 -0.08 -0.01 -0.04 7.03 6.88 3dukB1 ASN 22 HD22 -0.01 0.00 -0.10 -0.04 7.74 7.59 3dukB1 ALA 23 H -0.05 0.52 -1.03 -0.55 8.40 7.30 3dukB1 ALA 23 HA 0.00 -0.11 0.49 -0.75 4.34 3.98 3dukB1 ALA 23 HB3 0.04 0.07 0.02 -0.04 1.41 1.50 3dukB1 ALA 24 H -0.29 0.49 0.30 -0.55 8.40 8.35 3dukB1 ALA 24 HA -0.59 0.09 0.41 -0.75 4.34 3.49 3dukB1 ALA 24 HB3 -1.10 -0.01 -0.04 -0.04 1.41 0.22 3dukB1 GLU 25 H -0.21 0.18 -0.50 -0.55 8.60 7.52 3dukB1 GLU 25 HA -0.26 0.21 0.66 -0.75 4.29 4.15 3dukB1 GLU 25 HB2 -0.18 -0.05 -0.03 -0.04 2.09 1.79 3dukB1 GLU 25 HB3 -0.12 0.06 0.09 -0.04 1.99 1.97 3dukB1 GLU 25 HG2 -0.09 -0.06 -0.18 -0.04 2.34 1.96 3dukB1 GLU 25 HG3 -0.11 0.12 0.04 -0.04 2.34 2.35 3dukB1 SER 26 H -0.07 0.36 0.09 -0.55 8.46 8.30 3dukB1 SER 26 HA -0.06 0.15 0.85 -0.75 4.49 4.68 3dukB1 SER 26 HB2 -0.04 0.09 0.01 -0.04 3.95 3.97 3dukB1 SER 26 HB3 -0.03 -0.07 0.10 -0.04 3.93 3.88 3dukB1 GLY 27 H 0.02 0.26 0.11 -0.55 8.43 8.27 3dukB1 GLY 27 HA2 0.01 0.12 0.83 -0.51 4.01 4.45 3dukB1 GLY 27 HA3 0.04 -0.04 0.38 -0.51 4.01 3.88 3dukB1 THR 28 H 0.05 -0.02 0.17 -0.55 8.28 7.93 3dukB1 THR 28 HA 0.02 0.33 0.73 -0.75 4.39 4.72 3dukB1 THR 28 HB 0.02 0.00 0.18 -0.04 4.32 4.48 3dukB1 THR 28 HG23 -0.01 0.04 0.01 -0.04 1.22 1.23 3dukB1 GLY 29 H 0.11 0.16 0.11 -0.55 8.43 8.27 3dukB1 GLY 29 HA2 0.33 0.16 0.38 -0.51 4.01 4.37 3dukB1 GLY 29 HA3 0.24 0.11 0.37 -0.51 4.01 4.21 3dukB1 GLU 30 H 0.02 -0.02 -0.12 -0.55 8.60 7.93 3dukB1 GLU 30 HA -0.20 0.13 0.48 -0.75 4.29 3.95 3dukB1 GLU 31 H 0.02 -0.05 -0.36 -0.55 8.60 7.67 3dukB1 GLU 31 HA 0.01 0.08 0.35 -0.75 4.29 3.98 3dukB1 GLU 31 HB2 0.05 0.08 0.14 -0.04 2.09 2.32 3dukB1 GLU 31 HB3 0.03 0.06 0.10 -0.04 1.99 2.14 3dukB1 GLU 31 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 3dukB1 GLU 31 HG3 0.01 -0.12 0.03 -0.04 2.34 2.23 3dukB1 SER 33 HA -0.02 -0.10 0.25 -0.75 4.49 3.87 3dukB1 SER 33 HB2 -1.12 -0.01 0.12 -0.04 3.95 2.90 3dukB1 SER 33 HB3 -0.26 0.24 0.06 -0.04 3.93 3.92 3dukB1 ALA 34 H 0.06 0.43 -0.86 -0.55 8.40 7.49 3dukB1 ALA 34 HA 0.04 0.01 0.34 -0.75 4.34 3.98 3dukB1 ALA 34 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 3dukB1 ALA 35 H 0.25 0.15 -0.37 -0.55 8.40 7.89 3dukB1 ALA 35 HA -0.01 0.15 0.70 -0.75 4.34 4.43 3dukB1 ALA 35 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.27 3dukB1 PHE 36 H 0.31 0.63 -0.28 -0.55 8.34 8.45 3dukB1 PHE 36 HA 0.12 0.14 1.06 -0.75 4.62 5.18 3dukB1 PHE 36 HB2 0.26 0.08 0.05 -0.04 3.15 3.50 3dukB1 PHE 36 HB3 0.20 0.01 0.04 -0.04 3.06 3.26 3dukB1 PHE 36 HD2 0.17 -0.02 -0.16 -0.04 7.28 7.23 3dukB1 PHE 36 HE2 0.24 0.00 -0.17 -0.04 7.38 7.41 3dukB1 PHE 36 HZ -0.20 -0.03 -0.13 -0.04 7.32 6.93 3dukB1 HIS 37 H 0.31 0.46 0.18 -0.55 8.41 8.82 3dukB1 HIS 37 HA 0.09 0.09 0.48 -0.75 4.63 4.54 3dukB1 HIS 37 HB2 0.09 0.06 -0.02 -0.04 3.26 3.35 3dukB1 HIS 37 HB3 0.12 -0.02 0.01 -0.04 3.20 3.27 3dukB1 HIS 37 HD2 0.03 0.05 -0.01 -0.04 6.97 7.00 3dukB1 HIS 37 HE1 0.04 0.05 -0.00 -0.04 7.75 7.79 3dukB1 LYS 38 H -0.60 0.13 0.16 -0.55 8.42 7.55 3dukB1 LYS 38 HA 0.05 0.16 0.38 -0.75 4.32 4.15 3dukB1 ASP 39 H 0.68 -0.01 -0.38 -0.55 8.40 8.15 3dukB1 ASP 39 HA 0.14 0.21 0.83 -0.75 4.63 5.05 3dukB1 ASP 39 HB2 0.22 -0.02 0.05 -0.04 2.71 2.92 3dukB1 ASP 39 HB3 0.11 0.02 0.15 -0.04 2.70 2.95 3dukB1 ALA 40 H 0.24 0.37 -0.35 -0.55 8.40 8.11 3dukB1 ALA 40 HA 0.15 0.28 0.60 -0.75 4.34 4.62 3dukB1 ALA 40 HB3 0.31 -0.02 0.04 -0.04 1.41 1.71 3dukB1 THR 41 H 0.11 0.26 0.28 -0.55 8.28 8.39 3dukB1 THR 41 HA -0.06 0.32 1.02 -0.75 4.39 4.91 3dukB1 THR 41 HB -0.08 -0.04 0.11 -0.04 4.32 4.27 3dukB1 THR 41 HG23 0.06 0.02 -0.12 -0.04 1.22 1.15 3dukB1 ILE 42 H -0.29 0.50 0.15 -0.55 8.25 8.07 3dukB1 ILE 42 HA -0.03 0.48 0.85 -0.75 4.18 4.73 3dukB1 ILE 42 HB -0.15 0.04 -0.19 -0.04 1.89 1.55 3dukB1 ILE 42 HG12 -0.18 -0.05 -0.39 -0.04 1.49 0.83 3dukB1 ILE 42 HG13 -0.11 0.08 -0.10 -0.04 1.21 1.04 3dukB1 ILE 42 HG23 -0.08 -0.04 -0.15 -0.04 0.93 0.62 3dukB1 ILE 42 HD13 -0.58 -0.02 -0.15 -0.04 0.88 0.09 3dukB1 PHE 43 H 0.11 0.48 0.35 -0.55 8.34 8.73 3dukB1 PHE 43 HA -0.07 0.35 0.75 -0.75 4.62 4.90 3dukB1 PHE 43 HB2 -0.12 -0.04 0.13 -0.04 3.15 3.08 3dukB1 PHE 43 HB3 -0.16 0.01 0.09 -0.04 3.06 2.96 3dukB1 PHE 43 HD2 -0.08 0.04 -0.03 -0.04 7.28 7.17 3dukB1 PHE 43 HE2 -0.03 0.03 -0.08 -0.04 7.38 7.25 3dukB1 PHE 43 HZ -0.02 0.01 -0.07 -0.04 7.32 7.20 3dukB1 GLY 44 H -0.13 0.54 0.26 -0.55 8.43 8.56 3dukB1 GLY 44 HA2 -0.61 0.09 0.54 -0.51 4.01 3.51 3dukB1 GLY 44 HA3 -1.46 0.07 0.40 -0.51 4.01 2.52 3dukB1 TYR 45 H -0.24 0.22 0.24 -0.55 8.29 7.96 3dukB1 TYR 45 HA -0.07 0.14 0.95 -0.75 4.56 4.84 3dukB1 TYR 45 HB2 -0.12 -0.07 0.18 -0.04 3.06 3.01 3dukB1 TYR 45 HB3 -0.07 0.21 -0.08 -0.04 2.98 3.01 3dukB1 TYR 45 HD2 -0.07 0.01 -0.39 -0.04 7.15 6.67 3dukB1 TYR 45 HE2 -0.04 0.06 -0.08 -0.04 6.85 6.75 3dukB1 VAL 46 H 0.07 0.46 0.20 -0.55 8.24 8.43 3dukB1 VAL 46 HA 0.04 0.16 0.78 -0.75 4.13 4.36 3dukB1 VAL 46 HB 0.01 -0.04 0.22 -0.04 2.12 2.27 3dukB1 VAL 46 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 3dukB1 VAL 46 HG23 0.08 0.00 -0.12 -0.04 0.95 0.87 3dukB1 GLY 47 H 0.01 0.21 -0.02 -0.55 8.43 8.08 3dukB1 GLY 47 HA2 -0.00 0.06 0.33 -0.51 4.01 3.89 3dukB1 GLY 47 HA3 0.02 0.07 0.76 -0.51 4.01 4.35 3dukB1 ASP 48 H 0.03 0.15 0.18 -0.55 8.40 8.21 3dukB1 ASP 48 HA -0.04 0.16 0.60 -0.75 4.63 4.60 3dukB1 LYS 49 H 0.09 0.18 -0.15 -0.55 8.42 7.98 3dukB1 LYS 49 HA 0.08 0.13 0.62 -0.75 4.32 4.39 3dukB1 LEU 50 H -0.05 0.19 0.08 -0.55 8.37 8.04 3dukB1 LEU 50 HA -0.52 0.12 0.68 -0.75 4.35 3.89 3dukB1 LEU 50 HB2 -0.44 0.01 0.09 -0.04 1.64 1.25 3dukB1 LEU 50 HB3 -0.18 -0.01 0.18 -0.04 1.64 1.59 3dukB1 LEU 50 HG -0.19 0.13 -0.14 -0.04 1.64 1.40 3dukB1 LEU 50 HD13 -0.80 0.02 -0.12 -0.04 0.93 -0.01 3dukB1 LEU 50 HD23 -0.06 -0.01 0.04 -0.04 0.89 0.82 3dukB1 ALA 51 H -0.10 0.22 0.05 -0.55 8.40 8.02 3dukB1 ALA 51 HA -0.21 0.01 0.23 -0.75 4.34 3.61 3dukB1 ALA 51 HB3 -0.24 0.00 0.01 -0.04 1.41 1.14 3dukB1 PHE 52 H 0.04 0.39 -0.12 -0.55 8.34 8.10 3dukB1 PHE 52 HA -0.17 0.11 0.88 -0.75 4.62 4.68 3dukB1 PHE 52 HB2 -0.12 -0.10 -0.14 -0.04 3.15 2.76 3dukB1 PHE 52 HB3 -0.17 0.14 -0.24 -0.04 3.06 2.75 3dukB1 PHE 52 HD2 -0.07 0.00 -0.20 -0.04 7.28 6.97 3dukB1 PHE 52 HE2 -0.32 0.01 -0.27 -0.04 7.38 6.77 3dukB1 PHE 52 HZ -1.13 0.04 -0.14 -0.04 7.32 6.06 3dukB1 ASN 53 H -0.17 0.13 0.11 -0.55 8.53 8.06 3dukB1 ASN 53 HA -0.14 0.14 0.98 -0.75 4.76 5.00 3dukB1 ASN 53 HB2 -0.02 -0.04 0.22 -0.04 2.88 3.00 3dukB1 ASN 53 HB3 -0.07 0.11 -0.07 -0.04 2.79 2.71 3dukB1 ASN 53 HD21 -0.07 -0.03 0.01 -0.04 7.03 6.90 3dukB1 ASN 53 HD22 -0.06 -0.02 0.02 -0.04 7.74 7.64 3dukB1 GLY 54 H -0.50 0.40 0.01 -0.55 8.43 7.80 3dukB1 GLY 54 HA2 -0.93 -0.05 0.27 -0.51 4.01 2.79 3dukB1 GLY 54 HA3 -0.33 0.20 0.91 -0.51 4.01 4.28 3dukB1 PRO 55 HA -0.07 0.10 0.45 -0.51 4.44 4.41 3dukB1 PRO 55 HB2 -0.07 -0.08 0.14 -0.04 2.28 2.23 3dukB1 PRO 55 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 3dukB1 PRO 55 HG2 -0.07 0.06 0.08 -0.04 2.03 2.06 3dukB1 PRO 55 HG3 -0.05 0.09 0.11 -0.04 2.03 2.13 3dukB1 PRO 55 HD2 -0.15 0.01 -0.05 -0.04 3.68 3.44 3dukB1 PRO 55 HD3 -0.13 0.25 0.08 -0.04 3.65 3.81 3dukB1 ILE 56 H -0.06 0.34 0.26 -0.55 8.25 8.24 3dukB1 ILE 56 HA -0.24 0.09 0.51 -0.75 4.18 3.78 3dukB1 ILE 56 HB -0.07 0.25 -0.25 -0.04 1.89 1.77 3dukB1 ILE 56 HG12 -0.25 0.08 -0.11 -0.04 1.49 1.17 3dukB1 ILE 56 HG13 -1.00 -0.08 -0.01 -0.04 1.21 0.09 3dukB1 ILE 56 HG23 0.07 0.00 -0.11 -0.04 0.93 0.85 3dukB1 ILE 56 HD13 -0.42 0.00 -0.19 -0.04 0.88 0.23 3dukB1 LYS 57 H -0.04 0.09 -0.12 -0.55 8.42 7.79 3dukB1 LYS 57 HA 0.14 0.12 0.44 -0.75 4.32 4.26 3dukB1 LYS 57 HB2 0.05 0.05 0.10 -0.04 1.87 2.04 3dukB1 LYS 57 HB3 0.01 -0.02 0.01 -0.04 1.79 1.74 3dukB1 LYS 57 HG2 0.07 -0.03 -0.14 -0.04 1.46 1.32 3dukB1 LYS 57 HG3 0.10 0.04 0.03 -0.04 1.46 1.58 3dukB1 LYS 57 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 3dukB1 LYS 57 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.60 3dukB1 LYS 57 HE2 0.05 0.02 -0.01 -0.04 2.99 3.00 3dukB1 LYS 57 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 3dukB1 ASP 58 H -0.06 0.26 -0.53 -0.55 8.40 7.52 3dukB1 ASP 58 HA 0.02 0.03 0.27 -0.75 4.63 4.21 3dukB1 ASP 58 HB2 0.01 0.22 0.07 -0.04 2.71 2.98 3dukB1 ASP 58 HB3 -0.11 0.02 -0.04 -0.04 2.70 2.54 3dukB1 LEU 59 H -0.15 0.27 -0.31 -0.55 8.37 7.62 3dukB1 LEU 59 HA 0.22 0.05 0.38 -0.75 4.35 4.25 3dukB1 LEU 59 HB2 -0.28 -0.03 0.01 -0.04 1.64 1.30 3dukB1 LEU 59 HB3 -0.63 0.19 0.09 -0.04 1.64 1.25 3dukB1 LEU 59 HG -0.00 0.03 -0.33 -0.04 1.64 1.30 3dukB1 LEU 59 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.65 3dukB1 LEU 59 HD23 -0.34 0.01 -0.12 -0.04 0.89 0.40 3dukB1 TYR 60 H -0.42 0.37 -0.14 -0.55 8.29 7.55 3dukB1 TYR 60 HA 0.17 0.08 0.42 -0.75 4.56 4.49 3dukB1 TYR 60 HB2 0.06 0.05 0.04 -0.04 3.06 3.17 3dukB1 TYR 60 HB3 0.08 -0.12 -0.04 -0.04 2.98 2.85 3dukB1 TYR 60 HD2 0.03 -0.08 -0.01 -0.04 7.15 7.04 3dukB1 TYR 60 HE2 -0.16 -0.04 -0.09 -0.04 6.85 6.52 3dukB1 ASP 61 H 0.18 0.46 -0.25 -0.55 8.40 8.24 3dukB1 ASP 61 HA 0.13 0.03 0.51 -0.75 4.63 4.55 3dukB1 ASP 61 HB2 0.12 0.09 0.13 -0.04 2.71 3.01 3dukB1 ASP 61 HB3 0.11 -0.02 -0.04 -0.04 2.70 2.70 3dukB1 TRP 62 H 0.40 0.53 -0.18 -0.55 7.97 8.17 3dukB1 TRP 62 HA 0.09 0.01 0.41 -0.75 4.62 4.37 3dukB1 TRP 62 HB2 0.09 -0.03 0.07 -0.04 3.23 3.32 3dukB1 TRP 62 HB3 0.20 0.12 0.12 -0.04 3.23 3.64 3dukB1 TRP 62 HD1 0.07 -0.03 0.01 -0.04 7.22 7.23 3dukB1 TRP 62 HE1 0.13 -0.00 -0.03 -0.04 10.20 10.25 3dukB1 TRP 62 HE3 0.13 0.14 -0.21 -0.04 7.59 7.62 3dukB1 TRP 62 HZ2 0.24 0.01 -0.08 -0.04 7.44 7.57 3dukB1 TRP 62 HZ3 0.09 0.01 -0.13 -0.04 7.13 7.06 3dukB1 TRP 62 HH2 -0.67 -0.00 -0.12 -0.04 7.19 6.35 3dukB1 HIS 63 H 0.38 0.31 -0.40 -0.55 8.41 8.15 3dukB1 HIS 63 HA -0.41 0.15 0.51 -0.75 4.63 4.12 3dukB1 HIS 63 HB2 0.42 0.04 -0.02 -0.04 3.26 3.66 3dukB1 HIS 63 HB3 0.21 -0.04 -0.03 -0.04 3.20 3.30 3dukB1 HIS 63 HD2 0.09 -0.15 -0.67 -0.04 6.97 6.20 3dukB1 HIS 63 HE1 -0.19 0.08 0.04 -0.04 7.75 7.63 3dukB1 ASN 64 H 0.08 0.29 -0.26 -0.55 8.53 8.10 3dukB1 ASN 64 HA -0.11 0.07 0.64 -0.75 4.76 4.61 3dukB1 ASN 64 HB2 0.04 0.13 0.22 -0.04 2.88 3.23 3dukB1 ASN 64 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 3dukB1 ASN 64 HD21 0.07 -0.15 0.03 -0.04 7.03 6.93 3dukB1 ASN 64 HD22 0.07 0.03 0.02 -0.04 7.74 7.82 3dukB1 SER 65 H -0.06 0.40 -0.09 -0.55 8.46 8.16 3dukB1 SER 65 HA -0.06 0.03 0.46 -0.75 4.49 4.17 3dukB1 SER 65 HB2 -0.09 0.02 0.13 -0.04 3.95 3.97 3dukB1 SER 65 HB3 -0.03 -0.04 -0.00 -0.04 3.93 3.82 3dukB1 ASN 66 H -0.44 0.46 -0.12 -0.55 8.53 7.89 3dukB1 ASN 66 HA -0.18 -0.04 0.36 -0.75 4.76 4.14 3dukB1 ASN 66 HB2 -1.19 -0.00 0.16 -0.04 2.88 1.81 3dukB1 ASN 66 HB3 -0.87 0.09 0.07 -0.04 2.79 2.04 3dukB1 ASN 66 HD21 0.44 -0.07 -0.09 -0.04 7.03 7.27 3dukB1 ASN 66 HD22 -0.15 0.06 -0.11 -0.04 7.74 7.50 3dukB1 GLY 67 H -0.33 0.09 -0.65 -0.55 8.43 6.99 3dukB1 GLY 67 HA2 -0.26 0.02 0.28 -0.51 4.01 3.54 3dukB1 GLY 67 HA3 -0.17 0.05 0.49 -0.51 4.01 3.86 3dukB1 PRO 68 HA -0.17 0.13 0.32 -0.51 4.44 4.21 3dukB1 PRO 68 HB2 -0.10 -0.06 -0.05 -0.04 2.28 2.03 3dukB1 PRO 68 HB3 -0.09 -0.01 -0.40 -0.04 2.02 1.48 3dukB1 PRO 68 HG2 -0.09 -0.04 -0.02 -0.04 2.03 1.83 3dukB1 PRO 68 HG3 -0.13 0.20 -0.12 -0.04 2.03 1.94 3dukB1 PRO 68 HD2 -0.13 0.04 0.18 -0.04 3.68 3.73 3dukB1 PRO 68 HD3 -0.19 0.08 0.17 -0.04 3.65 3.67 3dukB1 ALA 69 H -0.24 0.59 0.23 -0.55 8.40 8.44 3dukB1 ALA 69 HA -0.09 0.06 0.87 -0.75 4.34 4.43 3dukB1 ALA 69 HB3 -0.35 0.01 0.23 -0.04 1.41 1.25 3dukB1 LYS 70 H -0.08 0.28 0.09 -0.55 8.42 8.15 3dukB1 LYS 70 HA -0.08 0.22 0.34 -0.75 4.32 4.05 3dukB1 ASN 71 H -0.05 -0.01 -0.29 -0.55 8.53 7.63 3dukB1 ASN 71 HA -0.03 0.18 0.66 -0.75 4.76 4.81 3dukB1 ASN 71 HB2 -0.02 -0.01 0.10 -0.04 2.88 2.91 3dukB1 ASN 71 HB3 -0.01 -0.03 0.16 -0.04 2.79 2.87 3dukB1 ASN 71 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.97 3dukB1 ASN 71 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 3dukB1 VAL 72 H -0.08 0.44 -0.23 -0.55 8.24 7.82 3dukB1 VAL 72 HA 0.04 0.21 0.24 -0.75 4.13 3.86 3dukB1 VAL 72 HB -0.15 -0.09 0.08 -0.04 2.12 1.91 3dukB1 VAL 72 HG13 -0.24 0.06 -0.09 -0.04 0.97 0.66 3dukB1 VAL 72 HG23 0.09 -0.04 -0.26 -0.04 0.95 0.70 3dukB1 GLN 73 H 0.06 0.47 0.29 -0.55 8.47 8.74 3dukB1 GLN 73 HA 0.01 0.16 0.88 -0.75 4.36 4.67 3dukB1 GLN 73 HB2 0.04 -0.09 0.18 -0.04 2.15 2.24 3dukB1 GLN 73 HB3 0.03 -0.01 0.02 -0.04 2.02 2.01 3dukB1 GLN 73 HG2 0.01 0.16 -0.13 -0.04 2.40 2.39 3dukB1 GLN 73 HG3 0.01 -0.08 -0.01 -0.04 2.39 2.28 3dukB1 GLN 73 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.88 3dukB1 GLN 73 HE22 -0.00 0.02 -0.07 -0.04 7.69 7.59 3dukB1 SER 74 H 0.02 0.25 0.12 -0.55 8.46 8.30 3dukB1 SER 74 HA 0.12 0.41 1.12 -0.75 4.49 5.38 3dukB1 SER 74 HB2 0.05 -0.01 -0.18 -0.04 3.95 3.76 3dukB1 SER 74 HB3 0.04 0.03 -0.06 -0.04 3.93 3.89 3dukB1 ARG 75 H 0.11 0.37 0.25 -0.55 8.46 8.64 3dukB1 ARG 75 HA 0.05 0.13 0.84 -0.75 4.34 4.60 3dukB1 ARG 75 HB2 0.06 -0.07 0.04 -0.04 1.90 1.88 3dukB1 ARG 75 HB3 0.04 0.07 -0.02 -0.04 1.80 1.85 3dukB1 ARG 75 HG2 0.05 -0.07 -0.78 -0.04 1.67 0.82 3dukB1 ARG 75 HG3 0.04 -0.03 -0.15 -0.04 1.67 1.48 3dukB1 ARG 75 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 3dukB1 ARG 75 HD3 0.03 0.23 0.09 -0.04 3.22 3.53 3dukB1 ILE 76 H 0.03 0.16 0.14 -0.55 8.25 8.04 3dukB1 ILE 76 HA 0.06 0.20 0.94 -0.75 4.18 4.63 3dukB1 ILE 76 HB -0.00 -0.01 0.10 -0.04 1.89 1.93 3dukB1 ILE 76 HG12 0.01 0.03 -0.02 -0.04 1.49 1.47 3dukB1 ILE 76 HG13 0.02 -0.02 0.02 -0.04 1.21 1.19 3dukB1 ILE 76 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 3dukB1 ILE 76 HD13 -0.05 0.01 -0.03 -0.04 0.88 0.77 3dukB1 THR 77 H 0.04 0.49 0.33 -0.55 8.28 8.59 3dukB1 THR 77 HA 0.02 0.24 0.96 -0.75 4.39 4.86 3dukB1 THR 77 HB 0.04 -0.01 0.06 -0.04 4.32 4.36 3dukB1 THR 77 HG23 0.05 0.03 -0.20 -0.04 1.22 1.06 3dukB1 ASN 78 H -0.01 0.19 0.23 -0.55 8.53 8.40 3dukB1 ASN 78 HA -0.00 0.15 0.70 -0.75 4.76 4.85 3dukB1 ASN 78 HB2 0.04 0.10 -0.26 -0.04 2.88 2.72 3dukB1 ASN 78 HB3 -0.00 -0.12 0.04 -0.04 2.79 2.67 3dukB1 ASN 78 HD21 0.14 0.01 -0.09 -0.04 7.03 7.04 3dukB1 ASN 78 HD22 0.20 -0.02 -0.10 -0.04 7.74 7.78 3dukB1 ILE 79 H -0.04 0.26 0.06 -0.55 8.25 7.99 3dukB1 ILE 79 HA -0.12 0.29 0.93 -0.75 4.18 4.52 3dukB1 ILE 79 HB -0.09 -0.02 0.16 -0.04 1.89 1.90 3dukB1 ILE 79 HG12 -0.13 0.08 -0.06 -0.04 1.49 1.34 3dukB1 ILE 79 HG13 -0.07 -0.12 -0.38 -0.04 1.21 0.60 3dukB1 ILE 79 HG23 -0.20 -0.01 -0.13 -0.04 0.93 0.55 3dukB1 ILE 79 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.69 3dukB1 ASP 80 H -0.04 0.72 0.17 -0.55 8.40 8.70 3dukB1 ASP 80 HA -0.00 0.15 0.95 -0.75 4.63 4.97 3dukB1 ASP 80 HB2 0.10 -0.01 -0.01 -0.04 2.71 2.75 3dukB1 ASP 80 HB3 0.12 -0.09 0.20 -0.04 2.70 2.89 3dukB1 ILE 81 H -0.02 0.22 0.13 -0.55 8.25 8.02 3dukB1 ILE 81 HA -0.03 0.20 0.96 -0.75 4.18 4.55 3dukB1 ILE 81 HB -0.02 -0.02 0.03 -0.04 1.89 1.83 3dukB1 ILE 81 HG12 -0.33 0.04 -0.29 -0.04 1.49 0.88 3dukB1 ILE 81 HG13 -0.13 -0.03 -0.31 -0.04 1.21 0.70 3dukB1 ILE 81 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 3dukB1 ILE 81 HD13 -0.17 -0.02 -0.18 -0.04 0.88 0.47 3dukB1 VAL 82 H 0.13 0.64 0.13 -0.55 8.24 8.60 3dukB1 VAL 82 HA 0.07 0.17 0.65 -0.75 4.13 4.26 3dukB1 VAL 82 HB 0.05 0.07 -0.02 -0.04 2.12 2.18 3dukB1 VAL 82 HG13 0.07 -0.02 0.00 -0.04 0.97 0.98 3dukB1 VAL 82 HG23 0.05 -0.02 0.00 -0.04 0.95 0.94 3dukB1 GLY 83 H 0.13 0.20 0.02 -0.55 8.43 8.24 3dukB1 GLY 83 HA2 0.10 0.19 0.38 -0.51 4.01 4.17 3dukB1 GLY 83 HA3 0.08 0.02 0.40 -0.51 4.01 4.00 3dukB1 THR 84 H 0.06 0.21 0.37 -0.55 8.28 8.38 3dukB1 THR 84 HA -0.20 0.16 0.68 -0.75 4.39 4.27 3dukB1 THR 84 HB -0.11 -0.05 0.13 -0.04 4.32 4.25 3dukB1 THR 84 HG23 -0.06 0.01 0.01 -0.04 1.22 1.14 3dukB1 VAL 85 H 0.18 0.33 0.05 -0.55 8.24 8.25 3dukB1 VAL 85 HA 0.32 0.29 0.99 -0.75 4.13 4.97 3dukB1 VAL 85 HB 0.13 0.03 0.20 -0.04 2.12 2.45 3dukB1 VAL 85 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.93 3dukB1 VAL 85 HG23 0.09 -0.01 -0.00 -0.04 0.95 0.98 3dukB1 ALA 86 H 0.23 0.43 0.30 -0.55 8.40 8.80 3dukB1 ALA 86 HA 0.08 0.19 0.71 -0.75 4.34 4.56 3dukB1 ALA 86 HB3 -0.20 0.01 -0.19 -0.04 1.41 0.99 3dukB1 HIS 87 H 0.09 0.58 0.37 -0.55 8.41 8.91 3dukB1 HIS 87 HA 0.05 0.34 1.03 -0.75 4.63 5.30 3dukB1 HIS 87 HB2 0.03 0.01 0.13 -0.04 3.26 3.39 3dukB1 HIS 87 HB3 0.01 -0.06 0.16 -0.04 3.20 3.27 3dukB1 HIS 87 HD2 0.01 -0.07 -0.15 -0.04 6.97 6.72 3dukB1 HIS 87 HE1 0.02 -0.06 0.01 -0.04 7.75 7.67 3dukB1 ALA 88 H -0.32 0.49 0.32 -0.55 8.40 8.35 3dukB1 ALA 88 HA -0.31 0.38 0.77 -0.75 4.34 4.42 3dukB1 ALA 88 HB3 -0.12 -0.01 0.00 -0.04 1.41 1.24 3dukB1 ARG 89 H -0.10 0.32 0.41 -0.55 8.46 8.54 3dukB1 ARG 89 HA 0.07 0.49 1.25 -0.75 4.34 5.40 3dukB1 ARG 89 HB2 0.07 -0.01 0.01 -0.04 1.90 1.92 3dukB1 ARG 89 HB3 0.04 -0.13 0.11 -0.04 1.80 1.78 3dukB1 ARG 89 HG2 0.10 -0.03 -0.18 -0.04 1.67 1.51 3dukB1 ARG 89 HG3 0.10 0.14 0.03 -0.04 1.67 1.90 3dukB1 ARG 89 HD2 0.12 -0.01 -0.06 -0.04 3.22 3.23 3dukB1 ARG 89 HD3 0.09 -0.02 -0.08 -0.04 3.22 3.17 3dukB1 VAL 90 H 0.18 0.57 0.41 -0.55 8.24 8.86 3dukB1 VAL 90 HA 0.15 0.26 1.03 -0.75 4.13 4.81 3dukB1 VAL 90 HB 0.50 -0.04 0.03 -0.04 2.12 2.57 3dukB1 VAL 90 HG13 0.28 0.00 -0.28 -0.04 0.97 0.92 3dukB1 VAL 90 HG23 0.21 -0.01 -0.26 -0.04 0.95 0.85 3dukB1 GLU 91 H 0.14 0.68 0.34 -0.55 8.60 9.22 3dukB1 GLU 91 HA 0.19 0.22 1.12 -0.75 4.29 5.06 3dukB1 GLU 91 HB2 0.09 -0.00 0.18 -0.04 2.09 2.31 3dukB1 GLU 91 HB3 0.08 0.06 0.06 -0.04 1.99 2.15 3dukB1 GLU 91 HG2 0.10 -0.10 -0.17 -0.04 2.34 2.13 3dukB1 GLU 91 HG3 0.07 0.00 -0.02 -0.04 2.34 2.34 3dukB1 ALA 92 H 0.27 0.50 0.30 -0.55 8.40 8.92 3dukB1 ALA 92 HA 0.23 0.33 1.07 -0.75 4.34 5.22 3dukB1 ALA 92 HB3 0.60 -0.03 -0.02 -0.04 1.41 1.93 3dukB1 GLU 93 H 0.16 0.60 0.32 -0.55 8.60 9.12 3dukB1 GLU 93 HA 0.09 0.13 0.88 -0.75 4.29 4.64 3dukB1 GLU 93 HB2 0.06 0.07 0.11 -0.04 2.09 2.29 3dukB1 GLU 93 HB3 0.04 -0.01 0.05 -0.04 1.99 2.03 3dukB1 GLU 93 HG2 0.00 -0.01 0.08 -0.04 2.34 2.38 3dukB1 GLU 93 HG3 0.04 0.01 -0.34 -0.04 2.34 2.01 3dukB1 ASN 94 H 0.07 0.20 -0.02 -0.55 8.53 8.23 3dukB1 ASN 94 HA 0.06 -0.07 0.18 -0.75 4.76 4.17 3dukB1 ASN 94 HB2 0.03 -0.02 -0.11 -0.04 2.88 2.74 3dukB1 ASN 94 HB3 0.04 0.32 -0.01 -0.04 2.79 3.10 3dukB1 ASN 94 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 3dukB1 ASN 94 HD22 0.01 0.10 0.02 -0.04 7.74 7.82 3dukB1 TRP 95 H 0.37 0.44 -0.43 -0.55 7.97 7.81 3dukB1 TRP 95 HA 0.15 0.14 0.66 -0.75 4.62 4.81 3dukB1 TRP 95 HB2 0.36 -0.03 -0.07 -0.04 3.23 3.45 3dukB1 TRP 95 HB3 0.55 -0.05 0.00 -0.04 3.23 3.70 3dukB1 TRP 95 HD1 0.45 0.02 -0.56 -0.04 7.22 7.09 3dukB1 TRP 95 HE1 0.34 0.11 -0.10 -0.04 10.20 10.50 3dukB1 TRP 95 HE3 0.29 -0.08 -0.12 -0.04 7.59 7.64 3dukB1 TRP 95 HZ2 0.22 0.04 -0.08 -0.04 7.44 7.57 3dukB1 TRP 95 HZ3 -0.04 -0.04 -0.12 -0.04 7.13 6.89 3dukB1 TRP 95 HH2 -0.18 0.01 -0.10 -0.04 7.19 6.88 3dukB1 THR 96 H 0.12 0.26 0.02 -0.55 8.28 8.14 3dukB1 THR 96 HA -0.01 0.04 0.26 -0.75 4.39 3.92 3dukB1 THR 96 HB -0.07 -0.01 0.18 -0.04 4.32 4.39 3dukB1 THR 96 HG23 0.11 0.03 -0.09 -0.04 1.22 1.22 3dukB1 ASN 97 H -0.01 0.08 -0.51 -0.55 8.53 7.55 3dukB1 ASN 97 HA -0.05 -0.04 0.21 -0.75 4.76 4.13 3dukB1 ASN 97 HB2 -0.14 -0.05 -0.33 -0.04 2.88 2.32 3dukB1 ASN 97 HB3 -0.32 0.21 0.19 -0.04 2.79 2.83 3dukB1 ASN 97 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 3dukB1 ASN 97 HD22 -0.05 0.04 0.00 -0.04 7.74 7.69 3dukB1 PHE 98 H -0.05 0.50 -0.83 -0.55 8.34 7.40 3dukB1 PHE 98 HA -0.14 0.14 0.71 -0.75 4.62 4.58 3dukB1 PHE 98 HB2 -0.12 0.09 -0.02 -0.04 3.15 3.06 3dukB1 PHE 98 HB3 -0.97 -0.07 -0.05 -0.04 3.06 1.93 3dukB1 PHE 98 HD2 0.25 0.01 -0.07 -0.04 7.28 7.42 3dukB1 PHE 98 HE2 0.30 -0.03 -0.03 -0.04 7.38 7.58 3dukB1 PHE 98 HZ 0.22 -0.05 -0.01 -0.04 7.32 7.44 3dukB1 LYS 99 H -0.19 0.25 0.18 -0.55 8.42 8.11 3dukB1 LYS 99 HA -0.03 0.23 0.97 -0.75 4.32 4.73 3dukB1 LYS 99 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.82 3dukB1 LYS 99 HB3 -0.02 -0.03 0.23 -0.04 1.79 1.93 3dukB1 LYS 99 HG2 -0.17 0.07 -0.05 -0.04 1.46 1.26 3dukB1 LYS 99 HG3 -0.06 0.04 0.18 -0.04 1.46 1.58 3dukB1 LYS 99 HD2 -0.09 0.00 0.02 -0.04 1.69 1.58 3dukB1 LYS 99 HD3 -0.46 -0.06 -0.01 -0.04 1.68 1.10 3dukB1 LYS 99 HE2 -0.09 -0.01 -0.00 -0.04 2.99 2.85 3dukB1 LYS 99 HE3 -0.17 -0.03 -0.02 -0.04 2.99 2.73 3dukB1 PHE 100 H 0.18 0.45 0.28 -0.55 8.34 8.70 3dukB1 PHE 100 HA 0.18 0.33 1.12 -0.75 4.62 5.50 3dukB1 PHE 100 HB2 0.08 -0.05 0.01 -0.04 3.15 3.15 3dukB1 PHE 100 HB3 -0.04 -0.01 -0.03 -0.04 3.06 2.94 3dukB1 PHE 100 HD2 -0.05 -0.01 -0.18 -0.04 7.28 6.99 3dukB1 PHE 100 HE2 -0.60 0.05 -0.13 -0.04 7.38 6.66 3dukB1 PHE 100 HZ -0.59 0.06 -0.11 -0.04 7.32 6.64 3dukB1 SER 101 H 0.38 0.32 0.36 -0.55 8.46 8.97 3dukB1 SER 101 HA 0.24 0.24 0.87 -0.75 4.49 5.09 3dukB1 SER 101 HB2 0.28 -0.06 0.25 -0.04 3.95 4.38 3dukB1 SER 101 HB3 0.19 -0.00 0.07 -0.04 3.93 4.15 3dukB1 ASP 102 H 0.15 0.73 0.34 -0.55 8.40 9.08 3dukB1 ASP 102 HA -0.10 0.28 1.01 -0.75 4.63 5.06 3dukB1 ASP 102 HB2 0.20 -0.03 0.19 -0.04 2.71 3.04 3dukB1 ASP 102 HB3 -0.85 0.03 -0.03 -0.04 2.70 1.81 3dukB1 LEU 103 H -0.19 0.60 0.40 -0.55 8.37 8.63 3dukB1 LEU 103 HA 0.01 0.19 1.10 -0.75 4.35 4.89 3dukB1 LEU 103 HB2 -0.01 -0.04 0.18 -0.04 1.64 1.73 3dukB1 LEU 103 HB3 0.19 0.01 0.05 -0.04 1.64 1.85 3dukB1 LEU 103 HG 0.03 0.01 -0.16 -0.04 1.64 1.47 3dukB1 LEU 103 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3dukB1 LEU 103 HD23 0.15 0.02 -0.08 -0.04 0.89 0.93 3dukB1 PHE 104 H 0.07 0.69 0.46 -0.55 8.34 9.00 3dukB1 PHE 104 HA 0.03 0.34 1.03 -0.75 4.62 5.27 3dukB1 PHE 104 HB2 -0.11 -0.07 0.11 -0.04 3.15 3.04 3dukB1 PHE 104 HB3 -0.07 -0.00 0.02 -0.04 3.06 2.96 3dukB1 PHE 104 HD2 -0.09 0.10 -0.10 -0.04 7.28 7.15 3dukB1 PHE 104 HE2 -0.15 -0.01 -0.11 -0.04 7.38 7.08 3dukB1 PHE 104 HZ -0.43 0.01 -0.10 -0.04 7.32 6.75 3dukB1 LEU 105 H 0.20 0.45 0.39 -0.55 8.37 8.86 3dukB1 LEU 105 HA 0.17 0.29 1.01 -0.75 4.35 5.06 3dukB1 LEU 105 HB2 0.11 -0.09 0.19 -0.04 1.64 1.81 3dukB1 LEU 105 HB3 0.10 0.05 0.13 -0.04 1.64 1.88 3dukB1 LEU 105 HG 0.11 -0.03 -0.19 -0.04 1.64 1.49 3dukB1 LEU 105 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 3dukB1 LEU 105 HD23 0.13 0.05 0.09 -0.04 0.89 1.12 3dukB1 LEU 106 H 0.15 0.69 0.37 -0.55 8.37 9.03 3dukB1 LEU 106 HA 0.13 0.15 1.19 -0.75 4.35 5.07 3dukB1 LEU 106 HB2 0.16 -0.05 -0.10 -0.04 1.64 1.61 3dukB1 LEU 106 HB3 0.34 -0.01 -0.01 -0.04 1.64 1.91 3dukB1 LEU 106 HG -0.01 0.01 -0.33 -0.04 1.64 1.27 3dukB1 LEU 106 HD13 -0.05 -0.00 -0.38 -0.04 0.93 0.46 3dukB1 LEU 106 HD23 -0.13 0.00 -0.22 -0.04 0.89 0.50 3dukB1 LEU 107 H 0.24 0.55 0.40 -0.55 8.37 9.02 3dukB1 LEU 107 HA 0.07 0.29 0.98 -0.75 4.35 4.93 3dukB1 LEU 107 HB2 0.03 0.02 -0.11 -0.04 1.64 1.53 3dukB1 LEU 107 HB3 0.03 0.01 0.10 -0.04 1.64 1.73 3dukB1 LEU 107 HG -0.09 -0.04 -0.32 -0.04 1.64 1.15 3dukB1 LEU 107 HD13 -0.04 0.04 0.01 -0.04 0.93 0.90 3dukB1 LEU 107 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 3dukB1 LYS 108 H -0.48 0.73 0.22 -0.55 8.42 8.34 3dukB1 LYS 108 HA -0.94 0.11 0.36 -0.75 4.32 3.09 3dukB1 LYS 108 HB2 -1.92 0.08 0.06 -0.04 1.87 0.05 3dukB1 LYS 108 HB3 -0.63 -0.04 0.24 -0.04 1.79 1.32 3dukB1 LYS 108 HG2 -0.59 -0.21 -0.23 -0.04 1.46 0.38 3dukB1 LYS 108 HG3 -1.71 0.00 -0.26 -0.04 1.46 -0.55 3dukB1 LYS 108 HD2 -0.46 0.13 -0.01 -0.04 1.69 1.30 3dukB1 LYS 108 HD3 -0.32 -0.02 -0.01 -0.04 1.68 1.29 3dukB1 LYS 108 HE2 -0.18 0.02 -0.04 -0.04 2.99 2.75 3dukB1 LYS 108 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.82 3dukB1 LEU 109 H -0.16 0.55 -0.17 -0.55 8.37 8.04 3dukB1 LEU 109 HA -0.08 -0.01 0.39 -0.75 4.35 3.90 3dukB1 LEU 109 HB2 0.04 -0.02 0.05 -0.04 1.64 1.66 3dukB1 LEU 109 HB3 -0.00 0.14 0.17 -0.04 1.64 1.91 3dukB1 LEU 109 HG 0.01 0.02 -0.13 -0.04 1.64 1.50 3dukB1 LEU 109 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 3dukB1 LEU 109 HD23 0.12 -0.00 -0.01 -0.04 0.89 0.95 3dukB1 ASP 110 H -0.10 0.22 0.30 -0.55 8.40 8.27 3dukB1 ASP 110 HA -0.07 0.02 0.34 -0.75 4.63 4.17 3dukB1 GLY 111 H -0.20 0.26 -0.34 -0.55 8.43 7.60 3dukB1 GLY 111 HA2 -0.18 -0.02 0.20 -0.51 4.01 3.50 3dukB1 GLY 111 HA3 -0.09 0.13 0.43 -0.51 4.01 3.97 3dukB1 LYS 112 H -0.15 0.33 -0.80 -0.55 8.42 7.23 3dukB1 LYS 112 HA -0.03 0.11 0.89 -0.75 4.32 4.53 3dukB1 LYS 112 HB2 -0.04 0.12 0.03 -0.04 1.87 1.94 3dukB1 LYS 112 HB3 0.01 0.07 -0.05 -0.04 1.79 1.77 3dukB1 TRP 113 H 0.16 0.11 0.03 -0.55 7.97 7.73 3dukB1 TRP 113 HA -0.01 0.15 0.45 -0.75 4.62 4.45 3dukB1 TRP 113 HB2 -0.03 0.05 -0.10 -0.04 3.23 3.10 3dukB1 TRP 113 HB3 -0.04 -0.01 -0.15 -0.04 3.23 2.98 3dukB1 TRP 113 HD1 -0.01 0.01 -0.03 -0.04 7.22 7.14 3dukB1 TRP 113 HE1 -0.01 -0.04 -0.03 -0.04 10.20 10.08 3dukB1 TRP 113 HE3 -0.02 -0.03 -0.35 -0.04 7.59 7.16 3dukB1 TRP 113 HZ2 -0.00 0.06 -0.09 -0.04 7.44 7.36 3dukB1 TRP 113 HZ3 0.00 -0.05 -0.64 -0.04 7.13 6.40 3dukB1 TRP 113 HH2 0.00 0.06 -0.64 -0.04 7.19 6.58 3dukB1 THR 114 H 0.23 0.31 0.38 -0.55 8.28 8.66 3dukB1 THR 114 HA 0.04 0.19 0.61 -0.75 4.39 4.47 3dukB1 THR 114 HB 0.07 0.15 -0.24 -0.04 4.32 4.26 3dukB1 THR 114 HG23 0.13 -0.02 -0.07 -0.04 1.22 1.22 3dukB1 ILE 115 H -0.15 0.69 0.28 -0.55 8.25 8.52 3dukB1 ILE 115 HA -0.02 0.03 0.71 -0.75 4.18 4.15 3dukB1 ILE 115 HB -0.79 0.07 0.18 -0.04 1.89 1.32 3dukB1 ILE 115 HG12 -0.43 -0.08 -0.07 -0.04 1.49 0.86 3dukB1 ILE 115 HG13 -0.39 0.05 0.05 -0.04 1.21 0.88 3dukB1 ILE 115 HG23 0.07 -0.03 -0.09 -0.04 0.93 0.84 3dukB1 ILE 115 HD13 -1.04 -0.00 -0.10 -0.04 0.88 -0.30 3dukB1 VAL 116 H 0.10 0.54 0.56 -0.55 8.24 8.88 3dukB1 VAL 116 HA 0.15 0.06 0.87 -0.75 4.13 4.45 3dukB1 VAL 116 HB -0.01 -0.01 0.06 -0.04 2.12 2.11 3dukB1 VAL 116 HG13 -0.05 0.00 -0.08 -0.04 0.97 0.80 3dukB1 VAL 116 HG23 0.06 0.01 -0.09 -0.04 0.95 0.89 3dukB1 ASN 117 H 0.16 0.33 0.35 -0.55 8.53 8.82 3dukB1 ASN 117 HA 0.14 0.12 0.98 -0.75 4.76 5.26 3dukB1 ASN 117 HB2 0.11 -0.10 0.11 -0.04 2.88 2.95 3dukB1 ASN 117 HB3 0.11 0.03 0.05 -0.04 2.79 2.94 3dukB1 ASN 117 HD21 0.06 -0.03 -0.07 -0.04 7.03 6.95 3dukB1 ASN 117 HD22 0.10 0.02 0.16 -0.04 7.74 7.98 3dukB1 LYS 118 H 0.11 0.43 0.25 -0.55 8.42 8.66 3dukB1 LYS 118 HA -0.10 0.25 0.97 -0.75 4.32 4.69 3dukB1 LYS 118 HB2 0.28 -0.01 -0.14 -0.04 1.87 1.96 3dukB1 LYS 118 HB3 0.05 0.04 0.15 -0.04 1.79 1.99 3dukB1 LYS 118 HG2 -0.17 0.03 -0.25 -0.04 1.46 1.04 3dukB1 LYS 118 HG3 -0.57 -0.01 -0.02 -0.04 1.46 0.82 3dukB1 LYS 118 HD2 0.17 0.02 -0.11 -0.04 1.69 1.73 3dukB1 LYS 118 HD3 -0.11 -0.04 -0.12 -0.04 1.68 1.37 3dukB1 LYS 118 HE2 -0.24 -0.02 -0.20 -0.04 2.99 2.49 3dukB1 LYS 118 HE3 -0.07 -0.02 -0.12 -0.04 2.99 2.74 3dukB1 VAL 119 H -0.14 0.57 0.40 -0.55 8.24 8.52 3dukB1 VAL 119 HA -0.03 0.30 0.93 -0.75 4.13 4.58 3dukB1 VAL 119 HB -0.07 0.01 0.14 -0.04 2.12 2.17 3dukB1 VAL 119 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 3dukB1 VAL 119 HG23 -0.04 0.01 0.04 -0.04 0.95 0.92 3dukB1 PHE 120 H -0.34 0.40 0.38 -0.55 8.34 8.22 3dukB1 PHE 120 HA -0.07 0.36 1.02 -0.75 4.62 5.19 3dukB1 PHE 120 HB2 -0.14 -0.04 0.02 -0.04 3.15 2.96 3dukB1 PHE 120 HB3 -0.29 0.01 -0.28 -0.04 3.06 2.47 3dukB1 PHE 120 HD2 -0.25 -0.01 -0.34 -0.04 7.28 6.65 3dukB1 PHE 120 HE2 -0.68 0.03 -0.21 -0.04 7.38 6.48 3dukB1 PHE 120 HZ -0.24 -0.01 -0.28 -0.04 7.32 6.75 3dukB1 HIS 121 H 0.29 0.34 0.36 -0.55 8.41 8.85 3dukB1 HIS 121 HA -0.07 0.13 0.99 -0.75 4.63 4.93 3dukB1 HIS 121 HB2 -0.08 0.03 0.01 -0.04 3.26 3.18 3dukB1 HIS 121 HB3 -0.07 -0.02 0.18 -0.04 3.20 3.25 3dukB1 HIS 121 HD2 -1.00 -0.04 -0.21 -0.04 6.97 5.68 3dukB1 HIS 121 HE1 -0.11 -0.01 -0.01 -0.04 7.75 7.57 3dukB1 LEU 122 H -0.26 0.21 0.17 -0.55 8.37 7.94 3dukB1 LEU 122 HA -0.02 0.27 0.95 -0.75 4.35 4.79 3dukB1 LEU 122 HB2 0.17 -0.00 0.09 -0.04 1.64 1.86 3dukB1 LEU 122 HB3 -0.07 -0.00 0.26 -0.04 1.64 1.79 3dukB1 LEU 122 HG -0.10 0.05 -0.21 -0.04 1.64 1.34 3dukB1 LEU 122 HD13 -0.35 0.05 0.05 -0.04 0.93 0.64 3dukB1 LEU 122 HD23 -0.13 -0.03 0.03 -0.04 0.89 0.72 3dukB1 HIS 123 H 0.15 0.50 0.29 -0.55 8.41 8.81 3dukB1 HIS 123 HA 0.03 -0.06 0.26 -0.75 4.63 4.11 3dukB1 HIS 123 HB2 0.00 0.00 0.15 -0.04 3.26 3.38 3dukB1 HIS 123 HB3 0.05 0.05 0.01 -0.04 3.20 3.27 3dukB1 HIS 123 HD2 0.09 0.18 -0.12 -0.04 6.97 7.08 3dukB1 HIS 123 HE1 0.09 -0.02 -0.03 -0.04 7.75 7.74 3dukB1 ALA 124 H 0.09 0.05 0.11 -0.55 8.40 8.10 3dukB1 ALA 124 HA 0.02 0.15 0.29 -0.75 4.34 4.05 3dukB1 ALA 124 HB3 0.04 0.01 0.11 -0.04 1.41 1.52