============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 3 1.000 -2.827 19.797 53.563 -99.200 -91.000 PHE 4 1.000 -3.917 27.491 55.931 -99.200 -91.000 PHE 10 1.000 6.969 16.669 51.320 -99.200 -91.000 HIS 19 0.900 -6.297 32.653 61.518 -99.200 -91.000 HIS 43 0.900 15.896 15.996 58.249 -99.200 -91.000 PHE 52 1.000 -0.058 24.570 54.328 -99.200 -91.000 PHE 75 1.000 17.209 24.593 60.506 -99.200 -91.000 PHE 97 1.000 10.196 41.573 50.692 -99.200 -91.000 PHE 117 1.000 6.198 32.872 50.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkzB1 THR 39 HA -0.18 -0.07 0.19 -0.75 4.39 3.57 3dkzB1 THR 39 HB -0.39 -0.02 -0.08 -0.04 4.32 3.79 3dkzB1 THR 39 HG23 -0.60 0.03 -0.03 -0.04 1.22 0.58 3dkzB1 ASP 40 H -0.33 0.13 0.08 -0.55 8.40 7.74 3dkzB1 ASP 40 HA -0.12 0.22 0.88 -0.75 4.63 4.86 3dkzB1 ASP 40 HB2 -0.10 0.02 -0.01 -0.04 2.71 2.58 3dkzB1 ASP 40 HB3 -0.16 0.01 0.15 -0.04 2.70 2.66 3dkzB1 PHE 41 H 0.10 0.73 0.20 -0.55 8.34 8.82 3dkzB1 PHE 41 HA -0.08 0.18 0.97 -0.75 4.62 4.94 3dkzB1 PHE 41 HB2 0.09 0.11 0.15 -0.04 3.15 3.46 3dkzB1 PHE 41 HB3 0.19 -0.03 0.00 -0.04 3.06 3.18 3dkzB1 PHE 41 HD2 -0.21 -0.02 -0.02 -0.04 7.28 6.99 3dkzB1 PHE 41 HE2 -0.15 0.13 -0.05 -0.04 7.38 7.27 3dkzB1 PHE 41 HZ -0.14 -0.01 0.01 -0.04 7.32 7.14 3dkzB1 PHE 42 H -0.22 0.25 -0.05 -0.55 8.34 7.78 3dkzB1 PHE 42 HA 0.04 0.03 0.25 -0.75 4.62 4.19 3dkzB1 PHE 42 HB2 0.12 0.17 -0.25 -0.04 3.15 3.15 3dkzB1 PHE 42 HB3 -0.01 0.10 0.17 -0.04 3.06 3.28 3dkzB1 PHE 42 HD2 -0.26 0.03 -0.15 -0.04 7.28 6.85 3dkzB1 PHE 42 HE2 -0.22 -0.07 -0.30 -0.04 7.38 6.75 3dkzB1 PHE 42 HZ 0.01 0.04 0.10 -0.04 7.32 7.43 3dkzB1 GLY 43 H 0.10 -0.06 -0.43 -0.55 8.43 7.49 3dkzB1 GLY 43 HA2 0.06 -0.05 0.21 -0.51 4.01 3.71 3dkzB1 GLY 43 HA3 0.09 0.23 0.79 -0.51 4.01 4.61 3dkzB1 LEU 44 H 0.17 0.08 -0.17 -0.55 8.37 7.90 3dkzB1 LEU 44 HA 0.10 0.10 0.74 -0.75 4.35 4.54 3dkzB1 LEU 44 HB2 0.24 0.12 -0.07 -0.04 1.64 1.89 3dkzB1 LEU 44 HB3 0.15 0.04 -0.03 -0.04 1.64 1.76 3dkzB1 LEU 44 HG 0.11 0.11 -0.54 -0.04 1.64 1.28 3dkzB1 LEU 44 HD13 0.12 -0.00 -0.06 -0.04 0.93 0.94 3dkzB1 LEU 44 HD23 0.07 -0.01 0.09 -0.04 0.89 1.00 3dkzB1 THR 45 H 0.10 0.13 0.17 -0.55 8.28 8.14 3dkzB1 THR 45 HA 0.19 0.30 0.77 -0.75 4.39 4.89 3dkzB1 THR 45 HB 0.07 -0.05 0.13 -0.04 4.32 4.43 3dkzB1 THR 45 HG23 0.08 0.02 -0.05 -0.04 1.22 1.22 3dkzB1 ILE 46 H 0.26 0.29 0.06 -0.55 8.25 8.31 3dkzB1 ILE 46 HA 0.03 0.15 0.72 -0.75 4.18 4.32 3dkzB1 ILE 46 HB -0.53 0.02 0.11 -0.04 1.89 1.45 3dkzB1 ILE 46 HG12 0.07 0.08 -0.24 -0.04 1.49 1.36 3dkzB1 ILE 46 HG13 0.14 -0.06 -0.88 -0.04 1.21 0.37 3dkzB1 ILE 46 HG23 -0.05 -0.05 -0.03 -0.04 0.93 0.76 3dkzB1 ILE 46 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.63 3dkzB1 PRO 47 HA 0.04 0.10 0.38 -0.51 4.44 4.45 3dkzB1 PRO 47 HB2 0.06 -0.02 0.03 -0.04 2.28 2.31 3dkzB1 PRO 47 HB3 0.04 0.03 0.05 -0.04 2.02 2.11 3dkzB1 PRO 47 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 3dkzB1 PRO 47 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 3dkzB1 PRO 47 HD2 0.03 0.09 0.14 -0.04 3.68 3.90 3dkzB1 PRO 47 HD3 0.05 0.19 -0.02 -0.04 3.65 3.83 3dkzB1 PHE 48 H 0.11 0.08 -0.24 -0.55 8.34 7.74 3dkzB1 PHE 48 HA -0.07 0.09 0.36 -0.75 4.62 4.25 3dkzB1 PHE 48 HB2 -0.06 -0.01 0.05 -0.04 3.15 3.08 3dkzB1 PHE 48 HB3 -0.10 0.05 0.05 -0.04 3.06 3.02 3dkzB1 PHE 48 HD2 -0.05 0.01 0.00 -0.04 7.28 7.20 3dkzB1 PHE 48 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.31 3dkzB1 PHE 48 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.19 3dkzB1 GLN 50 HA 0.23 -0.02 0.28 -0.75 4.36 4.10 3dkzB1 GLN 50 HB2 0.19 0.03 0.06 -0.04 2.15 2.39 3dkzB1 GLN 50 HB3 0.04 0.06 -0.02 -0.04 2.02 2.07 3dkzB1 GLN 50 HG2 0.05 -0.04 0.02 -0.04 2.40 2.39 3dkzB1 GLN 50 HG3 0.12 0.01 0.05 -0.04 2.39 2.54 3dkzB1 GLN 50 HE21 0.02 -0.04 0.01 -0.04 6.97 6.91 3dkzB1 GLN 50 HE22 0.02 0.09 0.03 -0.04 7.69 7.79 3dkzB1 LEU 51 H -0.14 0.36 -1.43 -0.55 8.37 6.62 3dkzB1 LEU 51 HA -0.05 0.02 0.50 -0.75 4.35 4.07 3dkzB1 LEU 51 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 3dkzB1 LEU 51 HB3 -0.23 0.13 0.14 -0.04 1.64 1.64 3dkzB1 LEU 51 HG -0.08 -0.01 -0.16 -0.04 1.64 1.34 3dkzB1 LEU 51 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 3dkzB1 LEU 51 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 3dkzB1 LEU 52 H -0.33 0.42 0.35 -0.55 8.37 8.27 3dkzB1 LEU 52 HA -0.17 0.06 0.49 -0.75 4.35 3.97 3dkzB1 LEU 52 HB2 -0.39 0.09 0.05 -0.04 1.64 1.34 3dkzB1 LEU 52 HB3 -0.19 -0.05 -0.00 -0.04 1.64 1.35 3dkzB1 LEU 52 HG -0.23 -0.04 0.03 -0.04 1.64 1.36 3dkzB1 LEU 52 HD13 -0.89 0.05 -0.03 -0.04 0.93 0.01 3dkzB1 LEU 52 HD23 -0.28 -0.00 -0.02 -0.04 0.89 0.54 3dkzB1 GLY 53 H -0.07 0.19 -0.61 -0.55 8.43 7.39 3dkzB1 GLY 53 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 3dkzB1 GLY 53 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 3dkzB1 VAL 54 H -0.07 -0.06 -0.43 -0.55 8.24 7.13 3dkzB1 VAL 54 HA 0.03 0.13 0.49 -0.75 4.13 4.02 3dkzB1 VAL 54 HB -0.06 -0.03 -0.06 -0.04 2.12 1.92 3dkzB1 VAL 54 HG13 -0.19 -0.01 -0.21 -0.04 0.97 0.52 3dkzB1 VAL 54 HG23 0.12 -0.02 -0.18 -0.04 0.95 0.83 3dkzB1 VAL 55 H 0.08 0.72 0.40 -0.55 8.24 8.89 3dkzB1 VAL 55 HA 0.03 0.25 1.00 -0.75 4.13 4.64 3dkzB1 VAL 55 HB 0.03 -0.05 0.20 -0.04 2.12 2.26 3dkzB1 VAL 55 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3dkzB1 VAL 55 HG23 -0.00 0.04 -0.07 -0.04 0.95 0.88 3dkzB1 PRO 56 HA 0.07 0.03 0.67 -0.51 4.44 4.70 3dkzB1 PRO 56 HB2 -0.92 0.00 0.04 -0.04 2.28 1.36 3dkzB1 PRO 56 HB3 -0.33 -0.01 0.09 -0.04 2.02 1.73 3dkzB1 PRO 56 HG2 -0.25 0.02 0.23 -0.04 2.03 1.98 3dkzB1 PRO 56 HG3 -0.35 0.21 0.26 -0.04 2.03 2.10 3dkzB1 PRO 56 HD2 -0.13 0.10 0.28 -0.04 3.68 3.89 3dkzB1 PRO 56 HD3 0.04 0.19 0.08 -0.04 3.65 3.91 3dkzB1 GLU 57 H 0.17 0.52 0.48 -0.55 8.60 9.23 3dkzB1 GLU 57 HA 0.04 0.20 1.03 -0.75 4.29 4.80 3dkzB1 GLU 57 HB2 0.14 0.04 0.03 -0.04 2.09 2.26 3dkzB1 GLU 57 HB3 0.10 -0.06 -0.03 -0.04 1.99 1.96 3dkzB1 GLU 57 HG2 0.04 0.01 -0.15 -0.04 2.34 2.21 3dkzB1 GLU 57 HG3 0.08 0.10 -0.20 -0.04 2.34 2.28 3dkzB1 HIS 58 H 0.34 0.40 0.41 -0.55 8.41 9.01 3dkzB1 HIS 58 HA 0.17 0.18 0.63 -0.75 4.63 4.85 3dkzB1 HIS 58 HB2 0.07 0.12 -0.14 -0.04 3.26 3.27 3dkzB1 HIS 58 HB3 0.08 -0.07 -0.06 -0.04 3.20 3.10 3dkzB1 HIS 58 HD2 0.03 0.02 0.01 -0.04 6.97 6.99 3dkzB1 HIS 58 HE1 -0.02 0.24 -0.17 -0.04 7.75 7.76 3dkzB1 SER 59 H -1.32 0.27 0.11 -0.55 8.46 6.96 3dkzB1 SER 59 HA -0.23 0.17 0.52 -0.75 4.49 4.20 3dkzB1 SER 59 HB2 -0.53 0.19 0.08 -0.04 3.95 3.65 3dkzB1 SER 59 HB3 -0.88 0.09 0.13 -0.04 3.93 3.23 3dkzB1 GLY 60 H -0.10 0.59 0.17 -0.55 8.43 8.55 3dkzB1 GLY 60 HA2 -0.09 -0.02 0.14 -0.51 4.01 3.52 3dkzB1 GLY 60 HA3 -0.09 0.21 0.74 -0.51 4.01 4.36 3dkzB1 ASN 61 H -0.02 0.17 0.13 -0.55 8.53 8.26 3dkzB1 ASN 61 HA -0.00 0.03 0.37 -0.75 4.76 4.40 3dkzB1 ASN 61 HB2 0.04 0.17 0.29 -0.04 2.88 3.34 3dkzB1 ASN 61 HB3 0.02 -0.01 0.19 -0.04 2.79 2.94 3dkzB1 ASN 61 HD21 0.10 -0.01 -0.15 -0.04 7.03 6.93 3dkzB1 ASN 61 HD22 0.13 0.15 -0.23 -0.04 7.74 7.76 3dkzB1 GLY 62 H -0.04 -0.01 -0.03 -0.55 8.43 7.80 3dkzB1 GLY 62 HA2 -0.05 0.18 0.41 -0.51 4.01 4.03 3dkzB1 GLY 62 HA3 -0.02 0.10 0.51 -0.51 4.01 4.08 3dkzB1 THR 63 H -0.01 0.10 -0.36 -0.55 8.28 7.46 3dkzB1 THR 63 HA -0.03 0.29 1.03 -0.75 4.39 4.93 3dkzB1 THR 63 HB 0.02 0.03 0.15 -0.04 4.32 4.48 3dkzB1 THR 63 HG23 0.00 0.03 -0.14 -0.04 1.22 1.07 3dkzB1 ALA 64 H -0.01 0.47 0.30 -0.55 8.40 8.62 3dkzB1 ALA 64 HA 0.00 0.07 0.36 -0.75 4.34 4.02 3dkzB1 ALA 64 HB3 -0.34 0.07 -0.19 -0.04 1.41 0.91 3dkzB1 ARG 65 H 0.22 0.61 0.27 -0.55 8.46 9.01 3dkzB1 ARG 65 HA 0.10 0.42 1.22 -0.75 4.34 5.32 3dkzB1 ARG 65 HB2 0.11 -0.04 -0.13 -0.04 1.90 1.80 3dkzB1 ARG 65 HB3 0.16 -0.12 0.07 -0.04 1.80 1.87 3dkzB1 ARG 65 HG2 0.08 0.14 0.03 -0.04 1.67 1.88 3dkzB1 ARG 65 HG3 0.05 -0.02 -0.03 -0.04 1.67 1.62 3dkzB1 ARG 65 HD2 0.06 0.01 -0.13 -0.04 3.22 3.12 3dkzB1 ARG 65 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 3dkzB1 THR 66 H 0.13 0.80 0.45 -0.55 8.28 9.11 3dkzB1 THR 66 HA 0.21 0.18 1.09 -0.75 4.39 5.11 3dkzB1 THR 66 HB 0.28 -0.03 -0.11 -0.04 4.32 4.42 3dkzB1 THR 66 HG23 0.19 -0.01 -0.22 -0.04 1.22 1.15 3dkzB1 ARG 67 H 0.12 0.61 0.35 -0.55 8.46 8.99 3dkzB1 ARG 67 HA 0.07 0.20 1.15 -0.75 4.34 5.01 3dkzB1 ARG 67 HB2 0.06 -0.03 -0.06 -0.04 1.90 1.82 3dkzB1 ARG 67 HB3 0.05 -0.00 0.13 -0.04 1.80 1.94 3dkzB1 ARG 67 HG2 0.04 -0.05 -0.24 -0.04 1.67 1.37 3dkzB1 ARG 67 HG3 0.04 0.18 0.06 -0.04 1.67 1.92 3dkzB1 ARG 67 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 3dkzB1 ARG 67 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.12 3dkzB1 LEU 68 H 0.05 0.61 0.19 -0.55 8.37 8.67 3dkzB1 LEU 68 HA 0.03 0.24 0.94 -0.75 4.35 4.81 3dkzB1 LEU 68 HB2 0.05 -0.04 -0.11 -0.04 1.64 1.50 3dkzB1 LEU 68 HB3 0.04 -0.10 0.10 -0.04 1.64 1.63 3dkzB1 LEU 68 HG 0.02 0.08 -0.24 -0.04 1.64 1.46 3dkzB1 LEU 68 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 3dkzB1 LEU 68 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 3dkzB1 PRO 69 HA 0.01 -0.07 0.53 -0.51 4.44 4.41 3dkzB1 PRO 69 HB2 0.00 0.08 -0.03 -0.04 2.28 2.28 3dkzB1 PRO 69 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 3dkzB1 PRO 69 HG2 0.01 0.17 0.07 -0.04 2.03 2.24 3dkzB1 PRO 69 HG3 0.01 -0.04 -0.01 -0.04 2.03 1.95 3dkzB1 PRO 69 HD2 0.01 0.24 0.09 -0.04 3.68 3.97 3dkzB1 PRO 69 HD3 0.03 0.30 0.10 -0.04 3.65 4.03 3dkzB1 ALA 70 H 0.01 0.02 0.16 -0.55 8.40 8.04 3dkzB1 ALA 70 HA 0.01 0.15 0.44 -0.75 4.34 4.19 3dkzB1 ALA 70 HB3 0.01 -0.04 0.02 -0.04 1.41 1.36 3dkzB1 ARG 71 H 0.01 0.31 0.14 -0.55 8.46 8.37 3dkzB1 ARG 71 HA 0.00 0.11 0.61 -0.75 4.34 4.30 3dkzB1 ARG 71 HB2 -0.01 0.21 -0.31 -0.04 1.90 1.75 3dkzB1 ARG 71 HB3 -0.01 -0.12 0.02 -0.04 1.80 1.64 3dkzB1 ARG 71 HG2 -0.01 -0.20 0.07 -0.04 1.67 1.49 3dkzB1 ARG 71 HG3 -0.00 0.07 0.11 -0.04 1.67 1.80 3dkzB1 ARG 71 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.17 3dkzB1 ARG 71 HD3 -0.01 0.11 -0.06 -0.04 3.22 3.22 3dkzB1 ALA 72 H 0.00 0.22 0.13 -0.55 8.40 8.20 3dkzB1 ALA 72 HA 0.01 0.11 0.42 -0.75 4.34 4.13 3dkzB1 ALA 72 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 3dkzB1 ASP 73 H -0.00 0.01 -0.41 -0.55 8.40 7.45 3dkzB1 ASP 73 HA 0.00 0.09 0.42 -0.75 4.63 4.39 3dkzB1 ASP 73 HB2 -0.01 -0.07 0.06 -0.04 2.71 2.65 3dkzB1 ASP 73 HB3 -0.02 0.11 -0.10 -0.04 2.70 2.65 3dkzB1 LEU 74 H 0.00 0.19 -0.22 -0.55 8.37 7.79 3dkzB1 LEU 74 HA 0.00 0.15 0.54 -0.75 4.35 4.29 3dkzB1 LEU 74 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 3dkzB1 LEU 74 HB3 0.01 -0.04 0.16 -0.04 1.64 1.72 3dkzB1 LEU 74 HG -0.02 -0.10 0.01 -0.04 1.64 1.49 3dkzB1 LEU 74 HD13 -0.03 0.07 0.03 -0.04 0.93 0.95 3dkzB1 LEU 74 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 3dkzB1 VAL 75 H 0.02 0.27 -0.64 -0.55 8.24 7.35 3dkzB1 VAL 75 HA 0.05 0.11 0.75 -0.75 4.13 4.29 3dkzB1 VAL 75 HB 0.02 0.20 0.03 -0.04 2.12 2.32 3dkzB1 VAL 75 HG13 0.02 -0.08 -0.09 -0.04 0.97 0.78 3dkzB1 VAL 75 HG23 0.02 -0.01 -0.31 -0.04 0.95 0.61 3dkzB1 ASN 76 H 0.03 0.80 0.24 -0.55 8.53 9.05 3dkzB1 ASN 76 HA 0.10 0.10 0.53 -0.75 4.76 4.73 3dkzB1 ASN 76 HB2 -0.03 0.43 -0.02 -0.04 2.88 3.22 3dkzB1 ASN 76 HB3 -0.02 -0.46 0.09 -0.04 2.79 2.36 3dkzB1 ASN 76 HD21 -0.18 0.06 0.02 -0.04 7.03 6.89 3dkzB1 ASN 76 HD22 -0.09 0.04 -0.05 -0.04 7.74 7.60 3dkzB1 SER 77 H -0.02 0.15 0.19 -0.55 8.46 8.25 3dkzB1 SER 77 HA 0.02 0.21 0.61 -0.75 4.49 4.57 3dkzB1 SER 77 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 3dkzB1 SER 77 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 3dkzB1 ARG 78 H -0.02 -0.08 -0.12 -0.55 8.46 7.69 3dkzB1 ARG 78 HA -0.01 0.26 0.76 -0.75 4.34 4.60 3dkzB1 ARG 78 HB2 -0.03 -0.08 0.03 -0.04 1.90 1.78 3dkzB1 ARG 78 HB3 -0.01 0.07 0.13 -0.04 1.80 1.94 3dkzB1 ARG 78 HG2 -0.02 0.07 -0.01 -0.04 1.67 1.68 3dkzB1 ARG 78 HG3 -0.02 -0.09 -0.15 -0.04 1.67 1.37 3dkzB1 ARG 78 HD2 -0.02 0.04 0.00 -0.04 3.22 3.20 3dkzB1 ARG 78 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.18 3dkzB1 GLY 79 H 0.00 0.22 -0.54 -0.55 8.43 7.57 3dkzB1 GLY 79 HA2 0.01 0.09 0.23 -0.51 4.01 3.83 3dkzB1 GLY 79 HA3 0.00 0.14 0.47 -0.51 4.01 4.12 3dkzB1 ASP 80 H -0.01 -0.16 -0.25 -0.55 8.40 7.43 3dkzB1 ASP 80 HA 0.01 0.29 0.70 -0.75 4.63 4.87 3dkzB1 ASP 80 HB2 -0.03 -0.14 -0.04 -0.04 2.71 2.45 3dkzB1 ASP 80 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 3dkzB1 ILE 81 H 0.02 0.66 0.24 -0.55 8.25 8.62 3dkzB1 ILE 81 HA 0.04 0.12 0.51 -0.75 4.18 4.10 3dkzB1 ILE 81 HB 0.04 -0.07 0.06 -0.04 1.89 1.88 3dkzB1 ILE 81 HG12 0.03 0.01 -0.11 -0.04 1.49 1.38 3dkzB1 ILE 81 HG13 0.02 -0.02 -0.07 -0.04 1.21 1.10 3dkzB1 ILE 81 HG23 0.05 0.05 -0.14 -0.04 0.93 0.85 3dkzB1 ILE 81 HD13 0.03 -0.04 -0.30 -0.04 0.88 0.53 3dkzB1 HIS 82 H 0.13 0.54 0.28 -0.55 8.41 8.81 3dkzB1 HIS 82 HA -0.04 -0.05 0.37 -0.75 4.63 4.16 3dkzB1 HIS 82 HB2 -0.00 0.24 -0.13 -0.04 3.26 3.33 3dkzB1 HIS 82 HB3 0.01 -0.08 0.04 -0.04 3.20 3.13 3dkzB1 HIS 82 HD2 -0.02 0.10 0.02 -0.04 6.97 7.03 3dkzB1 HIS 82 HE1 -0.03 0.07 0.02 -0.04 7.75 7.76 3dkzB1 GLY 83 H -0.43 0.13 0.16 -0.55 8.43 7.74 3dkzB1 GLY 83 HA2 0.03 0.14 0.35 -0.51 4.01 4.02 3dkzB1 GLY 83 HA3 -0.34 0.06 0.31 -0.51 4.01 3.53 3dkzB1 GLY 84 H 0.75 0.02 -0.26 -0.55 8.43 8.39 3dkzB1 GLY 84 HA2 0.17 0.10 0.34 -0.51 4.01 4.12 3dkzB1 GLY 84 HA3 0.15 0.01 0.22 -0.51 4.01 3.89 3dkzB1 THR 85 H 0.19 0.05 -0.37 -0.55 8.28 7.60 3dkzB1 THR 85 HA 0.07 0.03 0.35 -0.75 4.39 4.08 3dkzB1 THR 85 HB 0.09 0.15 -0.04 -0.04 4.32 4.48 3dkzB1 THR 85 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.12 3dkzB1 LEU 86 H 0.15 0.26 -0.45 -0.55 8.37 7.78 3dkzB1 LEU 86 HA 0.10 0.00 0.19 -0.75 4.35 3.90 3dkzB1 LEU 86 HB2 0.25 0.17 0.07 -0.04 1.64 2.09 3dkzB1 LEU 86 HB3 0.15 -0.07 -0.01 -0.04 1.64 1.67 3dkzB1 LEU 86 HG 0.12 0.20 -0.18 -0.04 1.64 1.74 3dkzB1 LEU 86 HD13 0.18 -0.03 -0.10 -0.04 0.93 0.94 3dkzB1 LEU 86 HD23 0.09 -0.03 -0.15 -0.04 0.89 0.75 3dkzB1 SER 88 HA 0.16 -0.07 0.28 -0.75 4.49 4.10 3dkzB1 SER 88 HB2 0.07 0.12 0.08 -0.04 3.95 4.18 3dkzB1 SER 88 HB3 0.17 -0.07 -0.05 -0.04 3.93 3.94 3dkzB1 VAL 89 H 0.08 0.57 -0.36 -0.55 8.24 7.99 3dkzB1 VAL 89 HA 0.14 0.01 0.33 -0.75 4.13 3.86 3dkzB1 VAL 89 HB 0.14 -0.08 -0.11 -0.04 2.12 2.03 3dkzB1 VAL 89 HG13 0.00 0.03 -0.07 -0.04 0.97 0.90 3dkzB1 VAL 89 HG23 0.09 0.07 -0.12 -0.04 0.95 0.95 3dkzB1 LEU 90 H 0.12 0.54 0.08 -0.55 8.37 8.56 3dkzB1 LEU 90 HA 0.11 0.01 0.25 -0.75 4.35 3.96 3dkzB1 LEU 90 HB2 0.09 0.58 0.07 -0.04 1.64 2.33 3dkzB1 LEU 90 HB3 0.09 -0.02 -0.22 -0.04 1.64 1.45 3dkzB1 LEU 90 HG 0.05 -0.03 -0.26 -0.04 1.64 1.36 3dkzB1 LEU 90 HD13 0.06 -0.03 -0.25 -0.04 0.93 0.66 3dkzB1 LEU 90 HD23 0.03 -0.00 -0.25 -0.04 0.89 0.63 3dkzB1 ASP 91 H 0.14 0.23 -0.41 -0.55 8.40 7.82 3dkzB1 ASP 91 HA 0.17 0.02 0.22 -0.75 4.63 4.29 3dkzB1 ASP 91 HB2 0.11 0.01 -0.03 -0.04 2.71 2.75 3dkzB1 ASP 91 HB3 0.16 0.26 0.08 -0.04 2.70 3.16 3dkzB1 PHE 92 H 0.29 0.49 -0.19 -0.55 8.34 8.37 3dkzB1 PHE 92 HA 0.08 0.02 0.30 -0.75 4.62 4.26 3dkzB1 PHE 92 HB2 0.02 0.02 0.03 -0.04 3.15 3.18 3dkzB1 PHE 92 HB3 0.07 0.14 0.11 -0.04 3.06 3.33 3dkzB1 PHE 92 HD2 0.11 -0.01 -0.09 -0.04 7.28 7.25 3dkzB1 PHE 92 HE2 0.27 0.04 -0.15 -0.04 7.38 7.50 3dkzB1 PHE 92 HZ 0.25 -0.10 -0.18 -0.04 7.32 7.24 3dkzB1 THR 93 H 0.17 0.62 -0.22 -0.55 8.28 8.31 3dkzB1 THR 93 HA -0.34 -0.01 0.14 -0.75 4.39 3.42 3dkzB1 THR 93 HB 0.04 0.05 -0.16 -0.04 4.32 4.21 3dkzB1 THR 93 HG23 0.01 -0.01 -0.32 -0.04 1.22 0.85 3dkzB1 LEU 94 H 0.04 0.71 -0.37 -0.55 8.37 8.20 3dkzB1 LEU 94 HA -0.03 -0.03 0.26 -0.75 4.35 3.79 3dkzB1 LEU 94 HB2 0.16 0.42 0.06 -0.04 1.64 2.25 3dkzB1 LEU 94 HB3 0.42 -0.04 -0.16 -0.04 1.64 1.82 3dkzB1 LEU 94 HG 0.26 -0.12 -0.26 -0.04 1.64 1.48 3dkzB1 LEU 94 HD13 0.06 -0.02 -0.32 -0.04 0.93 0.61 3dkzB1 LEU 94 HD23 0.12 0.00 -0.40 -0.04 0.89 0.57 3dkzB1 GLY 95 H -0.05 0.60 -0.25 -0.55 8.43 8.19 3dkzB1 GLY 95 HA2 -1.04 -0.04 0.24 -0.51 4.01 2.66 3dkzB1 GLY 95 HA3 -0.27 0.09 0.19 -0.51 4.01 3.51 3dkzB1 ALA 96 H -0.39 0.55 -0.24 -0.55 8.40 7.78 3dkzB1 ALA 96 HA -0.42 0.05 0.19 -0.75 4.34 3.41 3dkzB1 ALA 96 HB3 -1.06 0.03 -0.06 -0.04 1.41 0.28 3dkzB1 ALA 97 H -0.32 0.41 -0.85 -0.55 8.40 7.09 3dkzB1 ALA 97 HA -0.22 0.11 0.06 -0.75 4.34 3.53 3dkzB1 ALA 97 HB3 -0.15 0.06 -0.29 -0.04 1.41 1.00 3dkzB1 ILE 98 H -0.30 0.64 -0.48 -0.55 8.25 7.56 3dkzB1 ILE 98 HA -0.15 0.07 0.72 -0.75 4.18 4.06 3dkzB1 ILE 98 HB -0.31 0.18 0.11 -0.04 1.89 1.82 3dkzB1 ILE 98 HG12 -0.18 -0.06 -0.13 -0.04 1.49 1.08 3dkzB1 ILE 98 HG13 -0.33 0.04 -0.26 -0.04 1.21 0.62 3dkzB1 ILE 98 HG23 -0.13 -0.02 -0.18 -0.04 0.93 0.56 3dkzB1 ILE 98 HD13 -0.59 -0.02 -0.19 -0.04 0.88 0.04 3dkzB1 ARG 99 H -0.21 0.38 -0.05 -0.55 8.46 8.03 3dkzB1 ARG 99 HA -0.09 0.09 0.41 -0.75 4.34 3.99 3dkzB1 ARG 99 HB2 -0.06 0.05 0.14 -0.04 1.90 1.99 3dkzB1 ARG 99 HB3 -0.08 0.01 -0.03 -0.04 1.80 1.66 3dkzB1 ARG 99 HG2 -0.15 -0.01 -0.10 -0.04 1.67 1.37 3dkzB1 ARG 99 HG3 -0.13 0.02 -0.01 -0.04 1.67 1.50 3dkzB1 ARG 99 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.09 3dkzB1 ARG 99 HD3 -0.00 -0.06 -0.06 -0.04 3.22 3.05 3dkzB1 GLY 100 H -0.13 -0.02 -0.32 -0.55 8.43 7.41 3dkzB1 GLY 100 HA2 -0.13 0.21 0.60 -0.51 4.01 4.19 3dkzB1 GLY 100 HA3 -0.20 0.08 0.05 -0.51 4.01 3.43 3dkzB1 ASP 101 H -0.09 0.13 0.15 -0.55 8.40 8.03 3dkzB1 ASP 101 HA -0.04 0.07 0.76 -0.75 4.63 4.66 3dkzB1 THR 102 H -0.07 0.09 0.07 -0.55 8.28 7.82 3dkzB1 THR 102 HA -0.03 0.21 0.77 -0.75 4.39 4.58 3dkzB1 PRO 103 HA -0.02 0.24 0.47 -0.51 4.44 4.61 3dkzB1 PRO 103 HB2 0.01 0.04 0.03 -0.04 2.28 2.31 3dkzB1 PRO 103 HB3 -0.01 0.17 -0.01 -0.04 2.02 2.13 3dkzB1 PRO 103 HG2 -0.01 -0.02 -0.05 -0.04 2.03 1.91 3dkzB1 PRO 103 HG3 -0.01 0.06 -0.06 -0.04 2.03 1.98 3dkzB1 PRO 103 HD2 -0.02 0.13 -0.03 -0.04 3.68 3.71 3dkzB1 PRO 103 HD3 -0.03 0.17 -0.49 -0.04 3.65 3.26 3dkzB1 GLU 104 H -0.01 0.03 -0.35 -0.55 8.60 7.72 3dkzB1 GLU 104 HA 0.00 0.12 0.49 -0.75 4.29 4.15 3dkzB1 VAL 105 H -0.02 0.17 -0.49 -0.55 8.24 7.35 3dkzB1 VAL 105 HA -0.01 0.11 0.52 -0.75 4.13 4.01 3dkzB1 VAL 105 HB -0.03 -0.11 0.01 -0.04 2.12 1.95 3dkzB1 VAL 105 HG13 -0.05 0.06 -0.19 -0.04 0.97 0.75 3dkzB1 VAL 105 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.86 3dkzB1 GLY 106 H -0.00 0.50 0.17 -0.55 8.43 8.55 3dkzB1 GLY 106 HA2 0.01 0.18 0.81 -0.51 4.01 4.51 3dkzB1 GLY 106 HA3 0.01 -0.04 0.31 -0.51 4.01 3.78 3dkzB1 VAL 107 H 0.03 0.25 0.16 -0.55 8.24 8.12 3dkzB1 VAL 107 HA 0.05 0.29 1.03 -0.75 4.13 4.74 3dkzB1 VAL 107 HB -0.03 0.04 -0.02 -0.04 2.12 2.07 3dkzB1 VAL 107 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.70 3dkzB1 VAL 107 HG23 -0.10 0.00 -0.29 -0.04 0.95 0.52 3dkzB1 ALA 108 H 0.14 0.51 0.27 -0.55 8.40 8.78 3dkzB1 ALA 108 HA 0.10 0.14 0.85 -0.75 4.34 4.68 3dkzB1 ALA 108 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 3dkzB1 THR 109 H 0.03 0.16 0.11 -0.55 8.28 8.03 3dkzB1 THR 109 HA -0.69 0.10 0.56 -0.75 4.39 3.61 3dkzB1 THR 109 HB -0.13 0.01 0.02 -0.04 4.32 4.18 3dkzB1 THR 109 HG23 -0.47 -0.01 -0.09 -0.04 1.22 0.61 3dkzB1 ILE 110 H -0.36 0.74 0.44 -0.55 8.25 8.53 3dkzB1 ILE 110 HA -0.10 0.12 0.70 -0.75 4.18 4.15 3dkzB1 ILE 110 HB -0.15 -0.06 0.05 -0.04 1.89 1.68 3dkzB1 ILE 110 HG12 -0.07 0.01 -0.10 -0.04 1.49 1.30 3dkzB1 ILE 110 HG13 -0.11 0.02 -0.11 -0.04 1.21 0.97 3dkzB1 ILE 110 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 3dkzB1 ILE 110 HD13 -0.09 -0.01 -0.21 -0.04 0.88 0.53 3dkzB1 ASP 111 H -0.21 0.23 0.21 -0.55 8.40 8.09 3dkzB1 ASP 111 HA -0.08 0.24 0.55 -0.75 4.63 4.58 3dkzB1 ASP 111 HB2 -0.04 0.07 0.09 -0.04 2.71 2.79 3dkzB1 ASP 111 HB3 -0.05 0.08 -0.10 -0.04 2.70 2.59 3dkzB1 ASN 113 HA -0.02 -0.11 0.33 -0.75 4.76 4.21 3dkzB1 ASN 113 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.85 3dkzB1 ASN 113 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 3dkzB1 ASN 113 HD21 -0.01 0.00 -0.00 -0.04 7.03 6.98 3dkzB1 ASN 113 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.71 3dkzB1 THR 114 H -0.06 0.13 0.17 -0.55 8.28 7.96 3dkzB1 THR 114 HA -0.17 0.37 1.23 -0.75 4.39 5.07 3dkzB1 THR 114 HB -0.24 -0.08 0.01 -0.04 4.32 3.96 3dkzB1 THR 114 HG23 -0.49 0.01 -0.16 -0.04 1.22 0.54 3dkzB1 SER 115 H -0.31 0.80 0.42 -0.55 8.46 8.82 3dkzB1 SER 115 HA -0.26 0.11 0.91 -0.75 4.49 4.50 3dkzB1 SER 115 HB2 -0.12 -0.01 0.18 -0.04 3.95 3.96 3dkzB1 SER 115 HB3 -0.08 0.02 0.05 -0.04 3.93 3.87 3dkzB1 PHE 116 H -0.01 0.17 0.12 -0.55 8.34 8.07 3dkzB1 PHE 116 HA 0.01 0.30 0.88 -0.75 4.62 5.06 3dkzB1 PHE 116 HB2 -0.00 -0.05 0.10 -0.04 3.15 3.16 3dkzB1 PHE 116 HB3 -0.00 0.10 0.02 -0.04 3.06 3.13 3dkzB1 PHE 116 HD2 0.01 0.04 -0.01 -0.04 7.28 7.27 3dkzB1 PHE 116 HE2 0.02 0.05 -0.05 -0.04 7.38 7.37 3dkzB1 PHE 116 HZ 0.03 0.01 -0.11 -0.04 7.32 7.21 3dkzB1 SER 118 HA 0.04 -0.10 0.33 -0.75 4.49 4.01 3dkzB1 SER 118 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 3dkzB1 SER 118 HB3 0.03 -0.04 0.13 -0.04 3.93 4.00 3dkzB1 PRO 119 HA 0.02 -0.00 0.45 -0.51 4.44 4.40 3dkzB1 PRO 119 HB2 0.01 0.00 -0.00 -0.04 2.28 2.25 3dkzB1 PRO 119 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.97 3dkzB1 PRO 119 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 3dkzB1 PRO 119 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 3dkzB1 PRO 119 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 3dkzB1 PRO 119 HD3 0.02 0.13 0.19 -0.04 3.65 3.95 3dkzB1 GLY 120 H 0.03 0.12 0.20 -0.55 8.43 8.23 3dkzB1 GLY 120 HA2 0.03 0.15 0.70 -0.51 4.01 4.38 3dkzB1 GLY 120 HA3 0.04 0.03 0.30 -0.51 4.01 3.88 3dkzB1 ARG 121 H 0.02 0.30 0.21 -0.55 8.46 8.44 3dkzB1 ARG 121 HA 0.02 0.06 0.74 -0.75 4.34 4.40 3dkzB1 ARG 121 HB2 0.01 -0.02 -0.00 -0.04 1.90 1.86 3dkzB1 ARG 121 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 3dkzB1 ARG 121 HG2 0.01 0.08 -0.07 -0.04 1.67 1.65 3dkzB1 ARG 121 HG3 0.01 -0.07 -0.92 -0.04 1.67 0.65 3dkzB1 ARG 121 HD2 0.01 0.00 -0.11 -0.04 3.22 3.08 3dkzB1 ARG 121 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 3dkzB1 GLY 122 H 0.01 0.07 0.09 -0.55 8.43 8.05 3dkzB1 GLY 122 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 3dkzB1 GLY 122 HA3 0.01 0.09 0.50 -0.51 4.01 4.11 3dkzB1 ASP 123 H 0.01 0.01 0.19 -0.55 8.40 8.07 3dkzB1 ASP 123 HA 0.02 0.24 0.49 -0.75 4.63 4.63 3dkzB1 ASP 123 HB2 0.02 -0.04 0.12 -0.04 2.71 2.76 3dkzB1 ASP 123 HB3 0.02 0.12 0.01 -0.04 2.70 2.81 3dkzB1 LEU 124 H 0.03 0.62 0.36 -0.55 8.37 8.83 3dkzB1 LEU 124 HA 0.03 0.23 1.01 -0.75 4.35 4.88 3dkzB1 LEU 124 HB2 0.04 -0.07 0.02 -0.04 1.64 1.59 3dkzB1 LEU 124 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 3dkzB1 LEU 124 HG 0.03 0.13 -0.18 -0.04 1.64 1.58 3dkzB1 LEU 124 HD13 0.05 -0.04 -0.13 -0.04 0.93 0.77 3dkzB1 LEU 124 HD23 0.03 -0.02 -0.20 -0.04 0.89 0.67 3dkzB1 VAL 125 H 0.04 0.55 0.37 -0.55 8.24 8.65 3dkzB1 VAL 125 HA 0.06 0.22 1.17 -0.75 4.13 4.82 3dkzB1 VAL 125 HB 0.04 -0.02 -0.07 -0.04 2.12 2.02 3dkzB1 VAL 125 HG13 0.03 0.02 -0.01 -0.04 0.97 0.96 3dkzB1 VAL 125 HG23 0.05 0.01 -0.02 -0.04 0.95 0.94 3dkzB1 ILE 126 H 0.08 0.84 0.36 -0.55 8.25 8.98 3dkzB1 ILE 126 HA 0.05 0.35 1.21 -0.75 4.18 5.04 3dkzB1 ILE 126 HB 0.11 -0.09 0.05 -0.04 1.89 1.92 3dkzB1 ILE 126 HG12 0.09 0.01 -0.23 -0.04 1.49 1.31 3dkzB1 ILE 126 HG13 0.07 0.04 -0.33 -0.04 1.21 0.95 3dkzB1 ILE 126 HG23 0.07 0.01 -0.29 -0.04 0.93 0.69 3dkzB1 ILE 126 HD13 0.09 -0.00 -0.31 -0.04 0.88 0.62 3dkzB1 GLU 127 H 0.04 0.45 0.35 -0.55 8.60 8.89 3dkzB1 GLU 127 HA 0.04 0.35 1.23 -0.75 4.29 5.15 3dkzB1 GLU 127 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 3dkzB1 GLU 127 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 3dkzB1 GLU 127 HG2 0.04 -0.04 -0.35 -0.04 2.34 1.95 3dkzB1 GLU 127 HG3 0.02 0.01 -0.07 -0.04 2.34 2.27 3dkzB1 THR 128 H -0.00 0.52 0.38 -0.55 8.28 8.63 3dkzB1 THR 128 HA 0.01 0.25 1.29 -0.75 4.39 5.18 3dkzB1 THR 128 HB -0.02 0.02 0.06 -0.04 4.32 4.33 3dkzB1 THR 128 HG23 0.02 -0.04 -0.45 -0.04 1.22 0.70 3dkzB1 ARG 129 H -0.00 0.61 0.43 -0.55 8.46 8.95 3dkzB1 ARG 129 HA -0.02 0.30 1.04 -0.75 4.34 4.90 3dkzB1 ARG 129 HB2 -0.00 0.02 -0.20 -0.04 1.90 1.67 3dkzB1 ARG 129 HB3 0.00 -0.06 0.03 -0.04 1.80 1.73 3dkzB1 ARG 129 HG2 0.00 -0.03 -0.28 -0.04 1.67 1.32 3dkzB1 ARG 129 HG3 -0.00 0.12 0.02 -0.04 1.67 1.76 3dkzB1 ARG 129 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.13 3dkzB1 ARG 129 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.09 3dkzB1 CYS 130 H -0.03 0.81 0.36 -0.55 8.50 9.09 3dkzB1 CYS 130 HA 0.00 0.04 0.82 -0.75 4.58 4.69 3dkzB1 CYS 130 HB2 -0.07 0.05 -0.06 -0.04 2.97 2.84 3dkzB1 CYS 130 HB3 -0.03 -0.00 0.22 -0.04 2.97 3.12 3dkzB1 LEU 131 H 0.08 0.61 0.44 -0.55 8.37 8.95 3dkzB1 LEU 131 HA 0.02 0.12 0.64 -0.75 4.35 4.38 3dkzB1 LEU 131 HB2 0.09 -0.02 0.04 -0.04 1.64 1.71 3dkzB1 LEU 131 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 3dkzB1 LEU 131 HG 0.06 0.07 -0.05 -0.04 1.64 1.67 3dkzB1 LEU 131 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 3dkzB1 LEU 131 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 3dkzB1 ARG 132 H 0.14 0.32 0.21 -0.55 8.46 8.57 3dkzB1 ARG 132 HA 0.07 0.11 0.56 -0.75 4.34 4.32 3dkzB1 ARG 132 HB2 0.04 0.15 -0.03 -0.04 1.90 2.01 3dkzB1 ARG 132 HB3 0.26 -0.09 0.02 -0.04 1.80 1.96 3dkzB1 ARG 132 HG2 0.22 -0.04 -0.28 -0.04 1.67 1.53 3dkzB1 ARG 132 HG3 0.08 0.03 0.05 -0.04 1.67 1.78 3dkzB1 ARG 132 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 3dkzB1 ARG 132 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 3dkzB1 ARG 133 H 0.06 0.26 0.18 -0.55 8.46 8.41 3dkzB1 ARG 133 HA 0.04 0.13 1.04 -0.75 4.34 4.79 3dkzB1 ARG 133 HB2 -0.00 0.01 -0.07 -0.04 1.90 1.80 3dkzB1 ARG 133 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 3dkzB1 ARG 133 HG2 -0.00 -0.01 -0.19 -0.04 1.67 1.42 3dkzB1 ARG 133 HG3 -0.01 0.07 -0.02 -0.04 1.67 1.67 3dkzB1 ARG 133 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 3dkzB1 ARG 133 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 3dkzB1 GLY 134 H 0.01 0.39 0.15 -0.55 8.43 8.43 3dkzB1 GLY 134 HA2 0.03 0.21 0.88 -0.51 4.01 4.61 3dkzB1 GLY 134 HA3 0.03 -0.06 0.41 -0.51 4.01 3.88 3dkzB1 ALA 135 H 0.01 0.11 0.19 -0.55 8.40 8.17 3dkzB1 ALA 135 HA 0.00 0.16 0.48 -0.75 4.34 4.23 3dkzB1 ALA 135 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 3dkzB1 SER 136 H 0.00 -0.12 0.01 -0.55 8.46 7.80 3dkzB1 SER 136 HA -0.01 0.38 0.99 -0.75 4.49 5.09 3dkzB1 SER 136 HB2 -0.01 0.03 0.01 -0.04 3.95 3.94 3dkzB1 SER 136 HB3 -0.00 0.04 0.02 -0.04 3.93 3.94 3dkzB1 ILE 137 H -0.02 -0.06 0.09 -0.55 8.25 7.72 3dkzB1 ILE 137 HA -0.09 0.46 1.20 -0.75 4.18 5.00 3dkzB1 ILE 137 HB -0.05 -0.08 0.08 -0.04 1.89 1.79 3dkzB1 ILE 137 HG12 -0.03 -0.20 -0.29 -0.04 1.49 0.93 3dkzB1 ILE 137 HG13 -0.03 -0.00 -0.04 -0.04 1.21 1.09 3dkzB1 ILE 137 HG23 -0.49 0.02 -0.13 -0.04 0.93 0.29 3dkzB1 ILE 137 HD13 -0.08 0.05 -0.06 -0.04 0.88 0.75 3dkzB1 ALA 138 H -0.13 0.50 0.36 -0.55 8.40 8.58 3dkzB1 ALA 138 HA -0.03 0.31 1.14 -0.75 4.34 5.00 3dkzB1 ALA 138 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.33 3dkzB1 PHE 139 H 0.20 0.71 0.43 -0.55 8.34 9.12 3dkzB1 PHE 139 HA 0.11 0.30 1.15 -0.75 4.62 5.43 3dkzB1 PHE 139 HB2 0.02 -0.11 0.22 -0.04 3.15 3.25 3dkzB1 PHE 139 HB3 0.03 0.08 0.10 -0.04 3.06 3.23 3dkzB1 PHE 139 HD2 0.02 0.07 -0.01 -0.04 7.28 7.33 3dkzB1 PHE 139 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.25 3dkzB1 PHE 139 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.20 3dkzB1 CYS 140 H 0.23 0.56 0.38 -0.55 8.50 9.12 3dkzB1 CYS 140 HA 0.09 0.17 1.19 -0.75 4.58 5.28 3dkzB1 CYS 140 HB2 0.29 -0.06 -0.08 -0.04 2.97 3.08 3dkzB1 CYS 140 HB3 0.06 0.03 0.05 -0.04 2.97 3.07 3dkzB1 GLU 141 H 0.04 0.44 0.42 -0.55 8.60 8.96 3dkzB1 GLU 141 HA 0.05 0.23 0.83 -0.75 4.29 4.65 3dkzB1 GLU 141 HB2 0.02 0.05 0.29 -0.04 2.09 2.41 3dkzB1 GLU 141 HB3 0.04 0.01 -0.03 -0.04 1.99 1.97 3dkzB1 GLU 141 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 3dkzB1 GLU 141 HG3 0.02 -0.02 -0.15 -0.04 2.34 2.15 3dkzB1 GLY 142 H 0.02 0.64 0.50 -0.55 8.43 9.04 3dkzB1 GLY 142 HA2 0.01 0.15 0.73 -0.51 4.01 4.40 3dkzB1 GLY 142 HA3 0.02 0.01 0.45 -0.51 4.01 3.99 3dkzB1 GLU 143 H 0.02 0.52 0.43 -0.55 8.60 9.02 3dkzB1 GLU 143 HA 0.01 0.27 1.07 -0.75 4.29 4.88 3dkzB1 GLU 143 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 3dkzB1 GLU 143 HB3 0.00 0.02 0.14 -0.04 1.99 2.11 3dkzB1 GLU 143 HG2 0.01 -0.06 -0.17 -0.04 2.34 2.07 3dkzB1 GLU 143 HG3 0.01 0.02 0.12 -0.04 2.34 2.45 3dkzB1 ILE 144 H 0.02 0.60 0.48 -0.55 8.25 8.80 3dkzB1 ILE 144 HA 0.04 0.34 1.12 -0.75 4.18 4.93 3dkzB1 ILE 144 HB 0.05 -0.14 0.18 -0.04 1.89 1.94 3dkzB1 ILE 144 HG12 0.06 0.04 -0.14 -0.04 1.49 1.40 3dkzB1 ILE 144 HG13 0.04 -0.03 -0.24 -0.04 1.21 0.95 3dkzB1 ILE 144 HG23 0.06 0.00 -0.10 -0.04 0.93 0.85 3dkzB1 ILE 144 HD13 0.08 0.03 -0.09 -0.04 0.88 0.87 3dkzB1 ARG 145 H 0.04 0.54 0.40 -0.55 8.46 8.88 3dkzB1 ARG 145 HA 0.03 0.30 1.07 -0.75 4.34 4.99 3dkzB1 ARG 145 HB2 0.02 -0.02 0.00 -0.04 1.90 1.86 3dkzB1 ARG 145 HB3 0.02 0.03 -0.16 -0.04 1.80 1.65 3dkzB1 ARG 145 HG2 0.02 0.01 -0.56 -0.04 1.67 1.10 3dkzB1 ARG 145 HG3 0.02 0.02 -0.19 -0.04 1.67 1.49 3dkzB1 ARG 145 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 3dkzB1 ARG 145 HD3 0.01 0.02 -0.10 -0.04 3.22 3.11 3dkzB1 ASP 146 H 0.02 0.33 0.19 -0.55 8.40 8.40 3dkzB1 ASP 146 HA 0.03 0.28 0.76 -0.75 4.63 4.94 3dkzB1 ASP 146 HB2 0.02 -0.06 0.24 -0.04 2.71 2.87 3dkzB1 ASP 146 HB3 0.02 0.06 0.15 -0.04 2.70 2.90 3dkzB1 SER 147 H 0.02 0.29 0.21 -0.55 8.46 8.43 3dkzB1 SER 147 HA 0.02 0.12 0.40 -0.75 4.49 4.28 3dkzB1 SER 147 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 3dkzB1 SER 147 HB3 0.01 0.07 0.16 -0.04 3.93 4.14 3dkzB1 ALA 148 H 0.01 0.04 -0.31 -0.55 8.40 7.60 3dkzB1 ALA 148 HA 0.01 0.16 0.53 -0.75 4.34 4.28 3dkzB1 ALA 148 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 3dkzB1 GLY 149 H 0.01 0.53 -0.65 -0.55 8.43 7.78 3dkzB1 GLY 149 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 3dkzB1 GLY 149 HA3 0.01 0.04 0.30 -0.51 4.01 3.84 3dkzB1 GLU 150 H 0.01 -0.08 -0.46 -0.55 8.60 7.53 3dkzB1 GLU 150 HA 0.01 0.13 0.59 -0.75 4.29 4.27 3dkzB1 GLU 150 HB2 0.01 0.05 -0.01 -0.04 2.09 2.10 3dkzB1 GLU 150 HB3 0.02 -0.11 -0.01 -0.04 1.99 1.84 3dkzB1 GLU 150 HG2 0.02 0.18 -0.28 -0.04 2.34 2.22 3dkzB1 GLU 150 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 3dkzB1 LEU 151 H 0.01 0.11 0.15 -0.55 8.37 8.10 3dkzB1 LEU 151 HA 0.02 0.14 0.65 -0.75 4.35 4.41 3dkzB1 LEU 151 HB2 0.01 -0.03 0.14 -0.04 1.64 1.72 3dkzB1 LEU 151 HB3 0.01 0.01 0.15 -0.04 1.64 1.77 3dkzB1 LEU 151 HG 0.00 0.02 -0.21 -0.04 1.64 1.42 3dkzB1 LEU 151 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 3dkzB1 LEU 151 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 3dkzB1 VAL 152 H 0.03 0.69 0.50 -0.55 8.24 8.92 3dkzB1 VAL 152 HA 0.05 0.27 0.71 -0.75 4.13 4.40 3dkzB1 VAL 152 HB 0.05 -0.07 -0.00 -0.04 2.12 2.05 3dkzB1 VAL 152 HG13 0.08 0.02 -0.14 -0.04 0.97 0.89 3dkzB1 VAL 152 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 3dkzB1 ALA 153 H 0.03 0.20 0.37 -0.55 8.40 8.45 3dkzB1 ALA 153 HA -0.03 0.22 0.82 -0.75 4.34 4.60 3dkzB1 ALA 153 HB3 0.02 0.00 0.00 -0.04 1.41 1.39 3dkzB1 LYS 154 H -0.14 0.66 0.45 -0.55 8.42 8.83 3dkzB1 LYS 154 HA -0.03 0.25 1.18 -0.75 4.32 4.97 3dkzB1 LYS 154 HB2 -0.03 -0.05 -0.05 -0.04 1.87 1.70 3dkzB1 LYS 154 HB3 -0.06 -0.07 0.10 -0.04 1.79 1.72 3dkzB1 LYS 154 HG2 -0.02 0.04 0.12 -0.04 1.46 1.55 3dkzB1 LYS 154 HG3 -0.01 0.09 0.20 -0.04 1.46 1.70 3dkzB1 LYS 154 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 3dkzB1 LYS 154 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 3dkzB1 LYS 154 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 3dkzB1 LYS 154 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 3dkzB1 ALA 155 H -0.02 0.69 0.43 -0.55 8.40 8.96 3dkzB1 ALA 155 HA -0.05 0.30 0.99 -0.75 4.34 4.83 3dkzB1 ALA 155 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.24 3dkzB1 THR 156 H -0.00 0.73 0.41 -0.55 8.28 8.87 3dkzB1 THR 156 HA 0.06 0.19 1.00 -0.75 4.39 4.88 3dkzB1 THR 156 HB 0.06 0.03 0.16 -0.04 4.32 4.53 3dkzB1 THR 156 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.08 3dkzB1 ALA 157 H 0.13 0.36 0.28 -0.55 8.40 8.62 3dkzB1 ALA 157 HA -0.04 0.28 1.01 -0.75 4.34 4.84 3dkzB1 ALA 157 HB3 -0.09 -0.01 -0.08 -0.04 1.41 1.19 3dkzB1 THR 158 H -0.26 0.57 0.35 -0.55 8.28 8.38 3dkzB1 THR 158 HA -0.17 0.30 1.11 -0.75 4.39 4.87 3dkzB1 THR 158 HB -0.15 -0.18 0.18 -0.04 4.32 4.13 3dkzB1 THR 158 HG23 -0.31 0.01 -0.01 -0.04 1.22 0.88 3dkzB1 PHE 159 H -0.03 0.59 0.40 -0.55 8.34 8.75 3dkzB1 PHE 159 HA -0.08 0.18 1.15 -0.75 4.62 5.12 3dkzB1 PHE 159 HB2 -0.10 -0.03 -0.02 -0.04 3.15 2.96 3dkzB1 PHE 159 HB3 -0.07 0.03 -0.14 -0.04 3.06 2.84 3dkzB1 PHE 159 HD2 -0.05 0.01 -0.41 -0.04 7.28 6.79 3dkzB1 PHE 159 HE2 -0.02 0.00 -0.25 -0.04 7.38 7.08 3dkzB1 PHE 159 HZ -0.01 0.04 -0.22 -0.04 7.32 7.08 3dkzB1 LYS 160 H 0.07 0.83 0.37 -0.55 8.42 9.13 3dkzB1 LYS 160 HA -0.01 0.24 0.92 -0.75 4.32 4.72 3dkzB1 LYS 160 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 3dkzB1 LYS 160 HB3 0.02 -0.07 0.17 -0.04 1.79 1.86 3dkzB1 LYS 160 HG2 0.00 0.07 -0.19 -0.04 1.46 1.30 3dkzB1 LYS 160 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.43 3dkzB1 LYS 160 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 3dkzB1 LYS 160 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 3dkzB1 LYS 160 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3dkzB1 LYS 160 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 3dkzB1 ILE 161 H -0.00 0.75 0.21 -0.55 8.25 8.66 3dkzB1 ILE 161 HA 0.01 0.17 0.79 -0.75 4.18 4.39 3dkzB1 ILE 161 HB -0.01 0.04 -0.03 -0.04 1.89 1.85 3dkzB1 ILE 161 HG12 -0.04 0.00 -0.16 -0.04 1.49 1.25 3dkzB1 ILE 161 HG13 -0.01 -0.08 -0.31 -0.04 1.21 0.77 3dkzB1 ILE 161 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.74 3dkzB1 ILE 161 HD13 -0.03 -0.03 -0.26 -0.04 0.88 0.52 3dkzB1 ILE 162 H 0.01 0.79 0.19 -0.55 8.25 8.69 3dkzB1 ILE 162 HA 0.00 0.13 0.43 -0.75 4.18 3.99 3dkzB1 ILE 162 HB 0.01 0.00 -0.03 -0.04 1.89 1.83 3dkzB1 ILE 162 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.38 3dkzB1 ILE 162 HG13 0.01 0.00 -0.07 -0.04 1.21 1.11 3dkzB1 ILE 162 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 3dkzB1 ILE 162 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.59