============================================================================= 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 31.331 52.776 41.534 -99.200 -91.000 PHE 4 1.000 30.785 47.372 36.897 -99.200 -91.000 PHE 10 1.000 27.810 53.081 51.253 -99.200 -91.000 HIS 19 0.900 33.713 41.142 32.946 -99.200 -91.000 HIS 43 0.900 31.452 46.649 59.832 -99.200 -91.000 PHE 52 1.000 29.510 48.469 41.944 -99.200 -91.000 PHE 75 1.000 29.763 38.481 56.931 -99.200 -91.000 PHE 97 1.000 16.384 33.057 41.867 -99.200 -91.000 PHE 117 1.000 20.614 41.688 42.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkzA1 THR 39 HA -0.32 -0.00 0.21 -0.75 4.39 3.52 3dkzA1 THR 39 HB -0.14 -0.04 0.05 -0.04 4.32 4.15 3dkzA1 THR 39 HG23 -0.07 -0.03 -0.22 -0.04 1.22 0.86 3dkzA1 ASP 40 H -0.28 0.14 0.07 -0.55 8.40 7.79 3dkzA1 ASP 40 HA -0.13 -0.02 0.36 -0.75 4.63 4.09 3dkzA1 ASP 40 HB2 -0.13 0.01 0.14 -0.04 2.71 2.69 3dkzA1 ASP 40 HB3 -0.18 0.03 0.18 -0.04 2.70 2.69 3dkzA1 PHE 41 H 0.02 0.57 0.33 -0.55 8.34 8.71 3dkzA1 PHE 41 HA -0.26 0.16 0.93 -0.75 4.62 4.69 3dkzA1 PHE 41 HB2 -0.01 0.18 0.26 -0.04 3.15 3.54 3dkzA1 PHE 41 HB3 0.28 -0.06 0.09 -0.04 3.06 3.34 3dkzA1 PHE 41 HD2 -0.06 -0.13 0.08 -0.04 7.28 7.14 3dkzA1 PHE 41 HE2 -0.16 0.04 -0.03 -0.04 7.38 7.19 3dkzA1 PHE 41 HZ -0.20 -0.02 0.04 -0.04 7.32 7.10 3dkzA1 PHE 42 H -0.32 0.24 -0.12 -0.55 8.34 7.59 3dkzA1 PHE 42 HA 0.07 0.01 0.27 -0.75 4.62 4.21 3dkzA1 PHE 42 HB2 0.12 0.17 -0.09 -0.04 3.15 3.31 3dkzA1 PHE 42 HB3 0.03 0.05 0.15 -0.04 3.06 3.25 3dkzA1 PHE 42 HD2 0.06 0.05 -0.16 -0.04 7.28 7.19 3dkzA1 PHE 42 HE2 -0.32 -0.08 -0.16 -0.04 7.38 6.78 3dkzA1 PHE 42 HZ -0.02 0.07 0.18 -0.04 7.32 7.51 3dkzA1 GLY 43 H 0.08 -0.08 -0.32 -0.55 8.43 7.57 3dkzA1 GLY 43 HA2 0.06 -0.06 0.24 -0.51 4.01 3.75 3dkzA1 GLY 43 HA3 0.10 0.27 0.90 -0.51 4.01 4.77 3dkzA1 LEU 44 H 0.12 0.05 -0.06 -0.55 8.37 7.93 3dkzA1 LEU 44 HA 0.07 0.04 0.51 -0.75 4.35 4.21 3dkzA1 LEU 44 HB2 0.11 0.02 -0.06 -0.04 1.64 1.67 3dkzA1 LEU 44 HB3 0.09 0.11 0.07 -0.04 1.64 1.87 3dkzA1 LEU 44 HG 0.21 0.15 -0.25 -0.04 1.64 1.70 3dkzA1 LEU 44 HD13 0.19 -0.03 -0.13 -0.04 0.93 0.92 3dkzA1 LEU 44 HD23 0.11 0.03 -0.16 -0.04 0.89 0.82 3dkzA1 THR 45 H 0.06 0.15 0.15 -0.55 8.28 8.09 3dkzA1 THR 45 HA 0.11 0.38 0.90 -0.75 4.39 5.03 3dkzA1 THR 45 HB 0.01 0.01 -0.02 -0.04 4.32 4.28 3dkzA1 THR 45 HG23 0.03 -0.01 0.09 -0.04 1.22 1.28 3dkzA1 ILE 46 H 0.29 0.34 0.13 -0.55 8.25 8.45 3dkzA1 ILE 46 HA 0.05 0.16 0.88 -0.75 4.18 4.52 3dkzA1 ILE 46 HB -0.32 0.07 0.21 -0.04 1.89 1.81 3dkzA1 ILE 46 HG12 0.04 0.04 -0.20 -0.04 1.49 1.33 3dkzA1 ILE 46 HG13 0.14 0.02 -0.39 -0.04 1.21 0.95 3dkzA1 ILE 46 HG23 -0.07 -0.05 -0.01 -0.04 0.93 0.75 3dkzA1 ILE 46 HD13 -0.25 0.01 -0.05 -0.04 0.88 0.56 3dkzA1 PRO 47 HA 0.06 0.08 0.34 -0.51 4.44 4.40 3dkzA1 PRO 47 HB2 0.07 -0.00 0.00 -0.04 2.28 2.30 3dkzA1 PRO 47 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 3dkzA1 PRO 47 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 3dkzA1 PRO 47 HG3 0.04 0.03 0.01 -0.04 2.03 2.07 3dkzA1 PRO 47 HD2 0.05 0.08 0.16 -0.04 3.68 3.94 3dkzA1 PRO 47 HD3 0.05 0.28 -0.13 -0.04 3.65 3.82 3dkzA1 PHE 48 H 0.14 0.06 -0.42 -0.55 8.34 7.56 3dkzA1 PHE 48 HA -0.03 0.12 0.46 -0.75 4.62 4.42 3dkzA1 PHE 48 HB2 -0.03 -0.02 0.02 -0.04 3.15 3.07 3dkzA1 PHE 48 HB3 -0.07 0.04 0.06 -0.04 3.06 3.04 3dkzA1 PHE 48 HD2 -0.04 0.01 0.01 -0.04 7.28 7.22 3dkzA1 PHE 48 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.32 3dkzA1 PHE 48 HZ -0.02 0.00 -0.05 -0.04 7.32 7.21 3dkzA1 GLN 50 HA 0.16 0.01 0.33 -0.75 4.36 4.11 3dkzA1 GLN 50 HB2 0.14 -0.02 0.04 -0.04 2.15 2.28 3dkzA1 GLN 50 HB3 0.05 0.03 -0.07 -0.04 2.02 1.99 3dkzA1 GLN 50 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 3dkzA1 GLN 50 HG3 -0.02 0.05 0.04 -0.04 2.39 2.43 3dkzA1 GLN 50 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 3dkzA1 GLN 50 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.58 3dkzA1 LEU 51 H -0.09 0.32 -2.24 -0.55 8.37 5.81 3dkzA1 LEU 51 HA -0.04 0.02 0.50 -0.75 4.35 4.08 3dkzA1 LEU 51 HB2 -0.00 0.21 0.16 -0.04 1.64 1.97 3dkzA1 LEU 51 HB3 -0.17 0.14 0.13 -0.04 1.64 1.70 3dkzA1 LEU 51 HG 0.06 -0.05 0.03 -0.04 1.64 1.63 3dkzA1 LEU 51 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 3dkzA1 LEU 51 HD23 -0.00 -0.02 0.09 -0.04 0.89 0.92 3dkzA1 LEU 52 H -0.26 0.31 0.19 -0.55 8.37 8.06 3dkzA1 LEU 52 HA -0.15 0.06 0.49 -0.75 4.35 3.99 3dkzA1 LEU 52 HB2 -0.27 -0.01 -0.10 -0.04 1.64 1.22 3dkzA1 LEU 52 HB3 -0.15 -0.01 -0.04 -0.04 1.64 1.40 3dkzA1 LEU 52 HG -0.92 0.13 -0.00 -0.04 1.64 0.81 3dkzA1 LEU 52 HD13 -0.31 -0.00 -0.11 -0.04 0.93 0.47 3dkzA1 LEU 52 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.58 3dkzA1 GLY 53 H -0.05 0.22 -0.58 -0.55 8.43 7.47 3dkzA1 GLY 53 HA2 -0.00 0.07 0.25 -0.51 4.01 3.83 3dkzA1 GLY 53 HA3 -0.01 0.02 0.37 -0.51 4.01 3.87 3dkzA1 VAL 54 H 0.05 0.07 -0.08 -0.55 8.24 7.73 3dkzA1 VAL 54 HA 0.06 0.30 0.99 -0.75 4.13 4.73 3dkzA1 VAL 54 HB 0.00 0.00 -0.17 -0.04 2.12 1.92 3dkzA1 VAL 54 HG13 -0.09 -0.02 -0.14 -0.04 0.97 0.68 3dkzA1 VAL 54 HG23 0.20 0.02 -0.18 -0.04 0.95 0.95 3dkzA1 VAL 55 H 0.12 0.60 0.34 -0.55 8.24 8.75 3dkzA1 VAL 55 HA 0.07 0.31 1.09 -0.75 4.13 4.85 3dkzA1 VAL 55 HB 0.06 -0.08 0.13 -0.04 2.12 2.18 3dkzA1 VAL 55 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 3dkzA1 VAL 55 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 3dkzA1 PRO 56 HA 0.23 0.04 0.69 -0.51 4.44 4.89 3dkzA1 PRO 56 HB2 -0.78 -0.04 0.06 -0.04 2.28 1.48 3dkzA1 PRO 56 HB3 -0.49 0.00 0.14 -0.04 2.02 1.63 3dkzA1 PRO 56 HG2 -0.20 -0.03 0.22 -0.04 2.03 1.97 3dkzA1 PRO 56 HG3 -0.41 0.39 0.26 -0.04 2.03 2.23 3dkzA1 PRO 56 HD2 -0.11 0.10 0.31 -0.04 3.68 3.94 3dkzA1 PRO 56 HD3 0.08 0.19 0.12 -0.04 3.65 4.00 3dkzA1 GLU 57 H 0.30 0.64 0.45 -0.55 8.60 9.44 3dkzA1 GLU 57 HA 0.12 0.19 0.92 -0.75 4.29 4.77 3dkzA1 GLU 57 HB2 0.13 -0.01 -0.22 -0.04 2.09 1.95 3dkzA1 GLU 57 HB3 0.15 -0.05 -0.20 -0.04 1.99 1.85 3dkzA1 GLU 57 HG2 0.08 -0.04 -0.05 -0.04 2.34 2.29 3dkzA1 GLU 57 HG3 0.07 0.02 0.04 -0.04 2.34 2.43 3dkzA1 HIS 58 H 0.42 0.35 0.31 -0.55 8.41 8.95 3dkzA1 HIS 58 HA 0.15 0.07 0.42 -0.75 4.63 4.51 3dkzA1 HIS 58 HB2 0.05 0.23 0.08 -0.04 3.26 3.59 3dkzA1 HIS 58 HB3 0.04 -0.10 -0.23 -0.04 3.20 2.87 3dkzA1 HIS 58 HD2 -0.02 -0.02 -0.28 -0.04 6.97 6.61 3dkzA1 HIS 58 HE1 -0.03 0.00 -0.24 -0.04 7.75 7.44 3dkzA1 SER 59 H -0.03 0.24 0.05 -0.55 8.46 8.18 3dkzA1 SER 59 HA -0.71 0.21 0.61 -0.75 4.49 3.84 3dkzA1 SER 59 HB2 -1.36 0.08 0.07 -0.04 3.95 2.70 3dkzA1 SER 59 HB3 -0.31 -0.08 -0.03 -0.04 3.93 3.47 3dkzA1 GLY 60 H -0.40 0.57 0.19 -0.55 8.43 8.24 3dkzA1 GLY 60 HA2 -0.08 -0.06 0.15 -0.51 4.01 3.51 3dkzA1 GLY 60 HA3 0.02 0.17 0.56 -0.51 4.01 4.25 3dkzA1 ASN 61 H -0.02 0.16 0.10 -0.55 8.53 8.23 3dkzA1 ASN 61 HA -0.01 0.03 0.38 -0.75 4.76 4.40 3dkzA1 ASN 61 HB2 0.06 0.18 -0.05 -0.04 2.88 3.03 3dkzA1 ASN 61 HB3 0.02 0.01 0.21 -0.04 2.79 2.99 3dkzA1 ASN 61 HD21 0.04 0.01 -0.07 -0.04 7.03 6.97 3dkzA1 ASN 61 HD22 0.09 0.06 -0.23 -0.04 7.74 7.62 3dkzA1 GLY 62 H -0.07 0.00 -0.12 -0.55 8.43 7.69 3dkzA1 GLY 62 HA2 -0.08 0.24 0.43 -0.51 4.01 4.09 3dkzA1 GLY 62 HA3 -0.04 0.05 0.49 -0.51 4.01 4.00 3dkzA1 THR 63 H -0.12 0.26 -0.20 -0.55 8.28 7.67 3dkzA1 THR 63 HA -0.09 0.24 0.93 -0.75 4.39 4.72 3dkzA1 THR 63 HB 0.00 0.03 0.20 -0.04 4.32 4.52 3dkzA1 THR 63 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 3dkzA1 ALA 64 H -0.12 0.49 0.32 -0.55 8.40 8.54 3dkzA1 ALA 64 HA -0.51 0.07 0.34 -0.75 4.34 3.48 3dkzA1 ALA 64 HB3 -0.40 0.04 -0.17 -0.04 1.41 0.85 3dkzA1 ARG 65 H -0.07 0.63 0.33 -0.55 8.46 8.79 3dkzA1 ARG 65 HA 0.04 0.43 1.14 -0.75 4.34 5.19 3dkzA1 ARG 65 HB2 0.17 -0.06 -0.21 -0.04 1.90 1.76 3dkzA1 ARG 65 HB3 0.15 -0.11 -0.11 -0.04 1.80 1.68 3dkzA1 ARG 65 HG2 0.07 0.14 0.12 -0.04 1.67 1.96 3dkzA1 ARG 65 HG3 0.07 -0.03 -0.03 -0.04 1.67 1.65 3dkzA1 ARG 65 HD2 0.07 0.02 -0.09 -0.04 3.22 3.18 3dkzA1 ARG 65 HD3 0.05 -0.03 -0.07 -0.04 3.22 3.14 3dkzA1 THR 66 H 0.08 0.68 0.48 -0.55 8.28 8.98 3dkzA1 THR 66 HA 0.20 0.14 0.96 -0.75 4.39 4.94 3dkzA1 THR 66 HB 0.09 -0.04 -0.21 -0.04 4.32 4.13 3dkzA1 THR 66 HG23 0.16 -0.01 -0.21 -0.04 1.22 1.11 3dkzA1 ARG 67 H 0.15 0.51 0.33 -0.55 8.46 8.90 3dkzA1 ARG 67 HA 0.07 0.19 1.13 -0.75 4.34 4.99 3dkzA1 ARG 67 HB2 0.07 -0.02 -0.15 -0.04 1.90 1.76 3dkzA1 ARG 67 HB3 0.07 -0.00 0.12 -0.04 1.80 1.94 3dkzA1 ARG 67 HG2 0.05 0.17 0.03 -0.04 1.67 1.87 3dkzA1 ARG 67 HG3 0.04 -0.05 -0.06 -0.04 1.67 1.56 3dkzA1 ARG 67 HD2 0.04 0.01 -0.12 -0.04 3.22 3.11 3dkzA1 ARG 67 HD3 0.04 -0.04 -0.36 -0.04 3.22 2.82 3dkzA1 LEU 68 H 0.06 0.74 0.28 -0.55 8.37 8.90 3dkzA1 LEU 68 HA 0.05 0.32 1.12 -0.75 4.35 5.09 3dkzA1 LEU 68 HB2 0.06 -0.04 -0.10 -0.04 1.64 1.51 3dkzA1 LEU 68 HB3 0.05 -0.11 0.14 -0.04 1.64 1.68 3dkzA1 LEU 68 HG 0.03 0.03 -0.26 -0.04 1.64 1.40 3dkzA1 LEU 68 HD13 0.01 0.05 -0.11 -0.04 0.93 0.84 3dkzA1 LEU 68 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 3dkzA1 PRO 69 HA 0.02 -0.15 0.51 -0.51 4.44 4.31 3dkzA1 PRO 69 HB2 0.01 0.07 0.03 -0.04 2.28 2.35 3dkzA1 PRO 69 HB3 0.02 -0.06 0.10 -0.04 2.02 2.04 3dkzA1 PRO 69 HG2 0.01 0.24 0.22 -0.04 2.03 2.47 3dkzA1 PRO 69 HG3 0.02 -0.04 0.07 -0.04 2.03 2.04 3dkzA1 PRO 69 HD2 0.04 0.28 0.45 -0.04 3.68 4.42 3dkzA1 PRO 69 HD3 0.04 -0.01 -0.07 -0.04 3.65 3.57 3dkzA1 ALA 70 H 0.02 -0.06 0.11 -0.55 8.40 7.92 3dkzA1 ALA 70 HA 0.02 0.11 0.32 -0.75 4.34 4.04 3dkzA1 ALA 70 HB3 0.01 -0.05 0.01 -0.04 1.41 1.35 3dkzA1 ARG 71 H 0.01 0.33 0.24 -0.55 8.46 8.49 3dkzA1 ARG 71 HA 0.01 0.11 0.60 -0.75 4.34 4.30 3dkzA1 ARG 71 HB2 0.00 0.32 -0.22 -0.04 1.90 1.97 3dkzA1 ARG 71 HB3 0.00 -0.12 -0.00 -0.04 1.80 1.63 3dkzA1 ARG 71 HG2 -0.00 -0.17 0.10 -0.04 1.67 1.55 3dkzA1 ARG 71 HG3 0.00 -0.09 0.20 -0.04 1.67 1.74 3dkzA1 ARG 71 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 3dkzA1 ARG 71 HD3 -0.00 0.12 0.01 -0.04 3.22 3.31 3dkzA1 ALA 72 H 0.00 0.19 0.19 -0.55 8.40 8.23 3dkzA1 ALA 72 HA 0.01 0.21 0.74 -0.75 4.34 4.55 3dkzA1 ALA 72 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3dkzA1 ASP 73 H 0.00 0.04 0.03 -0.55 8.40 7.93 3dkzA1 ASP 73 HA 0.00 0.09 0.45 -0.75 4.63 4.43 3dkzA1 ASP 73 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.73 3dkzA1 ASP 73 HB3 -0.01 0.09 -0.06 -0.04 2.70 2.69 3dkzA1 LEU 74 H 0.01 -0.02 -0.53 -0.55 8.37 7.28 3dkzA1 LEU 74 HA 0.01 0.21 0.69 -0.75 4.35 4.51 3dkzA1 LEU 74 HB2 0.02 0.03 0.00 -0.04 1.64 1.65 3dkzA1 LEU 74 HB3 0.02 -0.02 0.13 -0.04 1.64 1.72 3dkzA1 LEU 74 HG -0.01 -0.20 -0.08 -0.04 1.64 1.31 3dkzA1 LEU 74 HD13 -0.01 0.09 -0.01 -0.04 0.93 0.95 3dkzA1 LEU 74 HD23 -0.03 0.03 -0.19 -0.04 0.89 0.66 3dkzA1 VAL 75 H 0.03 0.29 -0.44 -0.55 8.24 7.57 3dkzA1 VAL 75 HA 0.06 0.03 1.00 -0.75 4.13 4.47 3dkzA1 VAL 75 HB 0.03 -0.01 -0.16 -0.04 2.12 1.94 3dkzA1 VAL 75 HG13 0.02 -0.03 -0.07 -0.04 0.97 0.85 3dkzA1 VAL 75 HG23 0.02 0.10 0.02 -0.04 0.95 1.05 3dkzA1 ASN 76 H 0.04 1.27 0.17 -0.55 8.53 9.46 3dkzA1 ASN 76 HA 0.17 0.07 0.45 -0.75 4.76 4.70 3dkzA1 ASN 76 HB2 -0.03 0.10 -0.14 -0.04 2.88 2.77 3dkzA1 ASN 76 HB3 -0.00 -0.14 -0.01 -0.04 2.79 2.59 3dkzA1 ASN 76 HD21 -0.07 0.12 0.08 -0.04 7.03 7.12 3dkzA1 ASN 76 HD22 -0.05 0.06 0.05 -0.04 7.74 7.75 3dkzA1 SER 77 H 0.02 0.09 0.19 -0.55 8.46 8.21 3dkzA1 SER 77 HA 0.02 0.26 0.75 -0.75 4.49 4.76 3dkzA1 SER 77 HB2 0.01 0.04 0.10 -0.04 3.95 4.07 3dkzA1 SER 77 HB3 0.02 0.04 0.08 -0.04 3.93 4.04 3dkzA1 ARG 78 H -0.01 -0.02 0.07 -0.55 8.46 7.95 3dkzA1 ARG 78 HA -0.00 0.20 0.57 -0.75 4.34 4.35 3dkzA1 ARG 78 HB2 -0.02 -0.07 0.09 -0.04 1.90 1.85 3dkzA1 ARG 78 HB3 -0.01 0.07 0.19 -0.04 1.80 2.01 3dkzA1 ARG 78 HG2 -0.02 -0.09 0.04 -0.04 1.67 1.55 3dkzA1 ARG 78 HG3 -0.03 0.04 0.05 -0.04 1.67 1.70 3dkzA1 ARG 78 HD2 -0.01 0.06 0.01 -0.04 3.22 3.24 3dkzA1 ARG 78 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 3dkzA1 GLY 79 H 0.01 0.11 -1.11 -0.55 8.43 6.89 3dkzA1 GLY 79 HA2 0.01 0.10 0.17 -0.51 4.01 3.78 3dkzA1 GLY 79 HA3 0.01 0.12 0.38 -0.51 4.01 4.00 3dkzA1 ASP 80 H -0.00 -0.07 -0.82 -0.55 8.40 6.96 3dkzA1 ASP 80 HA 0.01 0.19 0.44 -0.75 4.63 4.51 3dkzA1 ASP 80 HB2 -0.03 -0.14 -0.07 -0.04 2.71 2.44 3dkzA1 ASP 80 HB3 -0.00 0.04 0.12 -0.04 2.70 2.81 3dkzA1 ILE 81 H 0.02 0.77 0.31 -0.55 8.25 8.80 3dkzA1 ILE 81 HA 0.05 0.14 0.50 -0.75 4.18 4.11 3dkzA1 ILE 81 HB 0.04 -0.10 0.05 -0.04 1.89 1.84 3dkzA1 ILE 81 HG12 0.03 0.07 0.01 -0.04 1.49 1.56 3dkzA1 ILE 81 HG13 0.03 0.01 -0.24 -0.04 1.21 0.97 3dkzA1 ILE 81 HG23 0.06 0.04 -0.12 -0.04 0.93 0.87 3dkzA1 ILE 81 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 3dkzA1 HIS 82 H 0.13 0.52 0.29 -0.55 8.41 8.81 3dkzA1 HIS 82 HA -0.03 -0.04 0.39 -0.75 4.63 4.20 3dkzA1 HIS 82 HB2 0.00 0.19 -0.21 -0.04 3.26 3.20 3dkzA1 HIS 82 HB3 0.02 -0.03 0.05 -0.04 3.20 3.20 3dkzA1 HIS 82 HD2 -0.02 0.02 -0.00 -0.04 6.97 6.93 3dkzA1 HIS 82 HE1 -0.02 0.07 -0.02 -0.04 7.75 7.73 3dkzA1 GLY 83 H -0.46 0.14 0.17 -0.55 8.43 7.74 3dkzA1 GLY 83 HA2 0.07 0.12 0.30 -0.51 4.01 3.99 3dkzA1 GLY 83 HA3 -0.37 0.07 0.30 -0.51 4.01 3.50 3dkzA1 GLY 84 H 0.61 -0.01 -0.50 -0.55 8.43 7.98 3dkzA1 GLY 84 HA2 0.20 0.12 0.46 -0.51 4.01 4.28 3dkzA1 GLY 84 HA3 0.26 0.01 0.20 -0.51 4.01 3.97 3dkzA1 THR 85 H 0.24 0.26 -0.18 -0.55 8.28 8.04 3dkzA1 THR 85 HA 0.09 0.02 0.32 -0.75 4.39 4.06 3dkzA1 THR 85 HB 0.09 0.03 -0.07 -0.04 4.32 4.34 3dkzA1 THR 85 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 3dkzA1 LEU 86 H 0.15 0.17 -0.53 -0.55 8.37 7.62 3dkzA1 LEU 86 HA 0.10 0.01 0.12 -0.75 4.35 3.84 3dkzA1 LEU 86 HB2 0.27 0.24 0.05 -0.04 1.64 2.17 3dkzA1 LEU 86 HB3 0.14 -0.06 -0.02 -0.04 1.64 1.66 3dkzA1 LEU 86 HG 0.13 0.07 -0.24 -0.04 1.64 1.56 3dkzA1 LEU 86 HD13 0.21 -0.01 -0.09 -0.04 0.93 1.00 3dkzA1 LEU 86 HD23 0.09 -0.02 -0.22 -0.04 0.89 0.69 3dkzA1 SER 88 HA 0.17 -0.10 0.28 -0.75 4.49 4.09 3dkzA1 SER 88 HB2 0.09 0.12 -0.01 -0.04 3.95 4.10 3dkzA1 SER 88 HB3 0.24 -0.09 -0.04 -0.04 3.93 4.00 3dkzA1 VAL 89 H 0.10 0.61 -0.74 -0.55 8.24 7.66 3dkzA1 VAL 89 HA 0.17 0.01 0.41 -0.75 4.13 3.96 3dkzA1 VAL 89 HB 0.07 0.13 -0.03 -0.04 2.12 2.25 3dkzA1 VAL 89 HG13 0.09 0.04 -0.16 -0.04 0.97 0.90 3dkzA1 VAL 89 HG23 0.15 -0.03 -0.15 -0.04 0.95 0.88 3dkzA1 LEU 90 H 0.10 0.72 0.32 -0.55 8.37 8.97 3dkzA1 LEU 90 HA 0.06 0.01 0.26 -0.75 4.35 3.93 3dkzA1 LEU 90 HB2 0.07 0.21 -0.13 -0.04 1.64 1.75 3dkzA1 LEU 90 HB3 0.05 -0.02 -0.30 -0.04 1.64 1.32 3dkzA1 LEU 90 HG 0.05 0.01 -0.17 -0.04 1.64 1.49 3dkzA1 LEU 90 HD13 -0.00 -0.01 -0.25 -0.04 0.93 0.63 3dkzA1 LEU 90 HD23 0.02 -0.02 -0.26 -0.04 0.89 0.59 3dkzA1 ASP 91 H 0.12 0.22 -0.45 -0.55 8.40 7.74 3dkzA1 ASP 91 HA 0.15 0.04 0.23 -0.75 4.63 4.29 3dkzA1 ASP 91 HB2 0.10 0.03 -0.03 -0.04 2.71 2.77 3dkzA1 ASP 91 HB3 0.15 0.15 0.04 -0.04 2.70 3.00 3dkzA1 PHE 92 H 0.25 0.53 -0.20 -0.55 8.34 8.36 3dkzA1 PHE 92 HA 0.04 0.00 0.30 -0.75 4.62 4.21 3dkzA1 PHE 92 HB2 -0.06 0.02 0.06 -0.04 3.15 3.13 3dkzA1 PHE 92 HB3 -0.01 0.13 0.11 -0.04 3.06 3.24 3dkzA1 PHE 92 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.16 3dkzA1 PHE 92 HE2 0.21 0.02 -0.14 -0.04 7.38 7.44 3dkzA1 PHE 92 HZ 0.24 -0.06 -0.07 -0.04 7.32 7.39 3dkzA1 THR 93 H 0.01 0.55 -0.35 -0.55 8.28 7.95 3dkzA1 THR 93 HA -0.50 0.03 0.28 -0.75 4.39 3.44 3dkzA1 THR 93 HB -0.05 0.04 -0.18 -0.04 4.32 4.10 3dkzA1 THR 93 HG23 -0.12 -0.01 -0.31 -0.04 1.22 0.74 3dkzA1 LEU 94 H 0.01 0.55 -0.39 -0.55 8.37 8.00 3dkzA1 LEU 94 HA -0.06 0.02 0.31 -0.75 4.35 3.87 3dkzA1 LEU 94 HB2 0.29 0.11 -0.02 -0.04 1.64 1.98 3dkzA1 LEU 94 HB3 0.28 -0.10 -0.21 -0.04 1.64 1.57 3dkzA1 LEU 94 HG 0.05 0.01 -0.20 -0.04 1.64 1.46 3dkzA1 LEU 94 HD13 0.10 -0.01 -0.43 -0.04 0.93 0.55 3dkzA1 LEU 94 HD23 0.08 0.00 -0.42 -0.04 0.89 0.51 3dkzA1 GLY 95 H -0.06 0.50 -0.25 -0.55 8.43 8.07 3dkzA1 GLY 95 HA2 -1.03 -0.01 0.23 -0.51 4.01 2.69 3dkzA1 GLY 95 HA3 -0.30 0.11 0.17 -0.51 4.01 3.47 3dkzA1 ALA 96 H -0.32 0.36 -0.40 -0.55 8.40 7.49 3dkzA1 ALA 96 HA -0.33 0.05 0.21 -0.75 4.34 3.52 3dkzA1 ALA 96 HB3 -0.78 0.05 -0.02 -0.04 1.41 0.62 3dkzA1 ALA 97 H -0.30 0.39 -0.71 -0.55 8.40 7.23 3dkzA1 ALA 97 HA -0.27 0.12 0.07 -0.75 4.34 3.51 3dkzA1 ALA 97 HB3 -0.17 0.04 -0.35 -0.04 1.41 0.89 3dkzA1 ILE 98 H -0.28 0.54 -0.62 -0.55 8.25 7.34 3dkzA1 ILE 98 HA -0.14 0.10 0.74 -0.75 4.18 4.12 3dkzA1 ILE 98 HB -0.28 0.13 0.06 -0.04 1.89 1.76 3dkzA1 ILE 98 HG12 -0.18 -0.05 -0.15 -0.04 1.49 1.07 3dkzA1 ILE 98 HG13 -0.34 0.08 -0.21 -0.04 1.21 0.69 3dkzA1 ILE 98 HG23 -0.12 -0.02 -0.19 -0.04 0.93 0.56 3dkzA1 ILE 98 HD13 -0.55 -0.02 -0.19 -0.04 0.88 0.08 3dkzA1 ARG 99 H -0.19 0.44 -0.03 -0.55 8.46 8.12 3dkzA1 ARG 99 HA -0.08 0.08 0.58 -0.75 4.34 4.16 3dkzA1 ARG 99 HB2 -0.03 0.08 0.10 -0.04 1.90 2.00 3dkzA1 ARG 99 HB3 -0.07 -0.03 -0.09 -0.04 1.80 1.57 3dkzA1 ARG 99 HG2 -0.13 0.03 -0.09 -0.04 1.67 1.44 3dkzA1 ARG 99 HG3 -0.09 0.02 -0.06 -0.04 1.67 1.50 3dkzA1 ARG 99 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 3dkzA1 ARG 99 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 3dkzA1 GLY 100 H -0.12 0.00 -0.36 -0.55 8.43 7.40 3dkzA1 GLY 100 HA2 -0.08 0.26 0.71 -0.51 4.01 4.39 3dkzA1 GLY 100 HA3 -0.17 0.04 0.00 -0.51 4.01 3.37 3dkzA1 ASP 101 H -0.09 0.11 0.08 -0.55 8.40 7.96 3dkzA1 ASP 101 HA -0.03 0.02 0.58 -0.75 4.63 4.45 3dkzA1 ASP 101 HB2 -0.06 0.23 0.15 -0.04 2.71 2.99 3dkzA1 ASP 101 HB3 -0.03 0.02 0.14 -0.04 2.70 2.78 3dkzA1 THR 102 H -0.05 -0.05 -0.51 -0.55 8.28 7.12 3dkzA1 THR 102 HA -0.01 0.17 0.28 -0.75 4.39 4.08 3dkzA1 THR 102 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 3dkzA1 THR 102 HG23 -0.01 -0.07 -0.01 -0.04 1.22 1.09 3dkzA1 PRO 103 HA 0.01 0.26 0.50 -0.51 4.44 4.70 3dkzA1 PRO 103 HB2 0.03 0.00 0.12 -0.04 2.28 2.40 3dkzA1 PRO 103 HB3 0.04 0.19 0.16 -0.04 2.02 2.37 3dkzA1 PRO 103 HG2 0.02 -0.03 -0.04 -0.04 2.03 1.94 3dkzA1 PRO 103 HG3 0.02 0.03 0.02 -0.04 2.03 2.07 3dkzA1 PRO 103 HD2 -0.00 0.09 -0.04 -0.04 3.68 3.69 3dkzA1 PRO 103 HD3 -0.00 0.21 -0.16 -0.04 3.65 3.66 3dkzA1 GLU 104 H -0.00 -0.12 -0.94 -0.55 8.60 7.00 3dkzA1 GLU 104 HA 0.01 0.12 0.49 -0.75 4.29 4.15 3dkzA1 VAL 105 H -0.01 0.33 -0.21 -0.55 8.24 7.81 3dkzA1 VAL 105 HA -0.00 0.18 0.70 -0.75 4.13 4.26 3dkzA1 VAL 105 HB -0.01 -0.07 -0.07 -0.04 2.12 1.92 3dkzA1 VAL 105 HG13 -0.03 0.10 -0.21 -0.04 0.97 0.79 3dkzA1 VAL 105 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 3dkzA1 GLY 106 H 0.00 0.16 0.06 -0.55 8.43 8.11 3dkzA1 GLY 106 HA2 0.02 0.25 0.89 -0.51 4.01 4.66 3dkzA1 GLY 106 HA3 0.02 0.03 0.33 -0.51 4.01 3.88 3dkzA1 VAL 107 H 0.03 0.30 0.15 -0.55 8.24 8.17 3dkzA1 VAL 107 HA 0.04 0.38 1.11 -0.75 4.13 4.91 3dkzA1 VAL 107 HB -0.06 -0.02 -0.09 -0.04 2.12 1.91 3dkzA1 VAL 107 HG13 -0.11 0.00 -0.27 -0.04 0.97 0.54 3dkzA1 VAL 107 HG23 -0.07 -0.00 -0.06 -0.04 0.95 0.78 3dkzA1 ALA 108 H 0.13 0.71 0.34 -0.55 8.40 9.04 3dkzA1 ALA 108 HA 0.12 0.17 0.92 -0.75 4.34 4.79 3dkzA1 ALA 108 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 3dkzA1 THR 109 H 0.05 0.15 0.12 -0.55 8.28 8.05 3dkzA1 THR 109 HA -0.76 0.13 0.60 -0.75 4.39 3.60 3dkzA1 THR 109 HB -0.13 0.01 0.00 -0.04 4.32 4.16 3dkzA1 THR 109 HG23 -0.52 -0.01 -0.06 -0.04 1.22 0.59 3dkzA1 ILE 110 H -0.36 0.73 0.39 -0.55 8.25 8.46 3dkzA1 ILE 110 HA -0.09 0.12 0.69 -0.75 4.18 4.14 3dkzA1 ILE 110 HB -0.15 -0.05 0.02 -0.04 1.89 1.67 3dkzA1 ILE 110 HG12 -0.06 0.00 -0.11 -0.04 1.49 1.29 3dkzA1 ILE 110 HG13 -0.09 0.01 -0.20 -0.04 1.21 0.89 3dkzA1 ILE 110 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 3dkzA1 ILE 110 HD13 -0.09 -0.01 -0.25 -0.04 0.88 0.49 3dkzA1 ASP 111 H -0.20 0.24 0.19 -0.55 8.40 8.08 3dkzA1 ASP 111 HA -0.08 0.23 0.51 -0.75 4.63 4.53 3dkzA1 ASP 111 HB2 -0.04 0.07 0.08 -0.04 2.71 2.78 3dkzA1 ASP 111 HB3 -0.05 0.08 -0.11 -0.04 2.70 2.58 3dkzA1 ASN 113 HA -0.02 -0.10 0.31 -0.75 4.76 4.20 3dkzA1 ASN 113 HB2 -0.01 -0.04 0.04 -0.04 2.88 2.83 3dkzA1 ASN 113 HB3 -0.02 -0.06 0.12 -0.04 2.79 2.79 3dkzA1 ASN 113 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.97 3dkzA1 ASN 113 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 3dkzA1 THR 114 H -0.06 0.13 0.15 -0.55 8.28 7.95 3dkzA1 THR 114 HA -0.17 0.29 1.19 -0.75 4.39 4.94 3dkzA1 THR 114 HB -0.25 -0.06 0.02 -0.04 4.32 3.99 3dkzA1 THR 114 HG23 -0.41 0.02 -0.16 -0.04 1.22 0.62 3dkzA1 SER 115 H -0.26 0.87 0.43 -0.55 8.46 8.95 3dkzA1 SER 115 HA -0.20 0.10 0.90 -0.75 4.49 4.54 3dkzA1 SER 115 HB2 -0.12 0.04 0.22 -0.04 3.95 4.05 3dkzA1 SER 115 HB3 -0.08 0.01 0.05 -0.04 3.93 3.87 3dkzA1 PHE 116 H 0.01 0.17 0.14 -0.55 8.34 8.11 3dkzA1 PHE 116 HA 0.00 0.32 0.85 -0.75 4.62 5.05 3dkzA1 PHE 116 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.16 3dkzA1 PHE 116 HB3 -0.01 0.06 0.00 -0.04 3.06 3.07 3dkzA1 PHE 116 HD2 -0.01 0.05 -0.03 -0.04 7.28 7.26 3dkzA1 PHE 116 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 3dkzA1 PHE 116 HZ 0.01 0.04 -0.11 -0.04 7.32 7.22 3dkzA1 SER 118 HA 0.04 -0.10 0.35 -0.75 4.49 4.02 3dkzA1 SER 118 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 3dkzA1 SER 118 HB3 0.03 -0.06 0.03 -0.04 3.93 3.88 3dkzA1 PRO 119 HA 0.02 -0.02 0.43 -0.51 4.44 4.35 3dkzA1 PRO 119 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 3dkzA1 PRO 119 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 3dkzA1 PRO 119 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 3dkzA1 PRO 119 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 3dkzA1 PRO 119 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 3dkzA1 PRO 119 HD3 0.02 0.14 0.18 -0.04 3.65 3.95 3dkzA1 GLY 120 H 0.03 0.10 0.22 -0.55 8.43 8.23 3dkzA1 GLY 120 HA2 0.03 0.16 0.75 -0.51 4.01 4.45 3dkzA1 GLY 120 HA3 0.04 0.03 0.31 -0.51 4.01 3.89 3dkzA1 ARG 121 H 0.03 0.29 0.18 -0.55 8.46 8.40 3dkzA1 ARG 121 HA 0.02 0.10 0.76 -0.75 4.34 4.46 3dkzA1 ARG 121 HB2 0.02 -0.00 -0.04 -0.04 1.90 1.83 3dkzA1 ARG 121 HB3 0.01 -0.03 0.00 -0.04 1.80 1.75 3dkzA1 ARG 121 HG2 0.01 0.05 -0.03 -0.04 1.67 1.67 3dkzA1 ARG 121 HG3 0.01 -0.02 -0.75 -0.04 1.67 0.87 3dkzA1 ARG 121 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 3dkzA1 ARG 121 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 3dkzA1 GLY 122 H 0.02 0.09 0.14 -0.55 8.43 8.13 3dkzA1 GLY 122 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 3dkzA1 GLY 122 HA3 0.02 0.05 0.51 -0.51 4.01 4.08 3dkzA1 ASP 123 H 0.02 0.04 0.23 -0.55 8.40 8.13 3dkzA1 ASP 123 HA 0.03 0.25 0.54 -0.75 4.63 4.68 3dkzA1 ASP 123 HB2 0.02 -0.06 0.17 -0.04 2.71 2.79 3dkzA1 ASP 123 HB3 0.03 0.08 -0.08 -0.04 2.70 2.69 3dkzA1 LEU 124 H 0.04 0.36 0.25 -0.55 8.37 8.47 3dkzA1 LEU 124 HA 0.03 0.28 1.02 -0.75 4.35 4.93 3dkzA1 LEU 124 HB2 0.05 -0.06 0.02 -0.04 1.64 1.61 3dkzA1 LEU 124 HB3 0.04 0.00 -0.00 -0.04 1.64 1.64 3dkzA1 LEU 124 HG 0.04 0.22 -0.32 -0.04 1.64 1.53 3dkzA1 LEU 124 HD13 0.05 -0.03 -0.14 -0.04 0.93 0.76 3dkzA1 LEU 124 HD23 0.03 -0.04 -0.17 -0.04 0.89 0.67 3dkzA1 VAL 125 H 0.04 0.54 0.35 -0.55 8.24 8.62 3dkzA1 VAL 125 HA 0.05 0.22 1.15 -0.75 4.13 4.80 3dkzA1 VAL 125 HB 0.04 -0.04 -0.04 -0.04 2.12 2.04 3dkzA1 VAL 125 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 3dkzA1 VAL 125 HG23 0.05 0.01 0.01 -0.04 0.95 0.97 3dkzA1 ILE 126 H 0.06 0.82 0.38 -0.55 8.25 8.96 3dkzA1 ILE 126 HA 0.03 0.33 1.16 -0.75 4.18 4.95 3dkzA1 ILE 126 HB 0.06 -0.08 0.00 -0.04 1.89 1.84 3dkzA1 ILE 126 HG12 0.07 0.01 -0.26 -0.04 1.49 1.27 3dkzA1 ILE 126 HG13 0.05 0.03 -0.31 -0.04 1.21 0.94 3dkzA1 ILE 126 HG23 0.03 0.01 -0.29 -0.04 0.93 0.64 3dkzA1 ILE 126 HD13 0.08 -0.03 -0.35 -0.04 0.88 0.54 3dkzA1 GLU 127 H 0.02 0.52 0.35 -0.55 8.60 8.94 3dkzA1 GLU 127 HA -0.00 0.38 1.18 -0.75 4.29 5.10 3dkzA1 GLU 127 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 3dkzA1 GLU 127 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 3dkzA1 GLU 127 HG2 0.04 0.08 -0.10 -0.04 2.34 2.32 3dkzA1 GLU 127 HG3 0.03 -0.06 -0.29 -0.04 2.34 1.98 3dkzA1 THR 128 H -0.05 0.43 0.32 -0.55 8.28 8.42 3dkzA1 THR 128 HA -0.02 0.21 1.23 -0.75 4.39 5.05 3dkzA1 THR 128 HB -0.05 0.06 0.08 -0.04 4.32 4.37 3dkzA1 THR 128 HG23 -0.03 -0.05 -0.46 -0.04 1.22 0.64 3dkzA1 ARG 129 H -0.02 0.57 0.41 -0.55 8.46 8.87 3dkzA1 ARG 129 HA -0.05 0.30 0.96 -0.75 4.34 4.80 3dkzA1 ARG 129 HB2 -0.01 0.10 0.13 -0.04 1.90 2.08 3dkzA1 ARG 129 HB3 -0.01 -0.01 -0.08 -0.04 1.80 1.66 3dkzA1 ARG 129 HG2 -0.00 -0.05 0.07 -0.04 1.67 1.65 3dkzA1 ARG 129 HG3 -0.00 0.01 -0.19 -0.04 1.67 1.46 3dkzA1 ARG 129 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.06 3dkzA1 ARG 129 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.14 3dkzA1 CYS 130 H -0.04 0.66 0.33 -0.55 8.50 8.91 3dkzA1 CYS 130 HA -0.00 0.09 0.82 -0.75 4.58 4.74 3dkzA1 CYS 130 HB2 -0.07 0.08 -0.04 -0.04 2.97 2.89 3dkzA1 CYS 130 HB3 -0.03 -0.02 0.17 -0.04 2.97 3.05 3dkzA1 LEU 131 H 0.08 0.62 0.40 -0.55 8.37 8.92 3dkzA1 LEU 131 HA 0.02 0.14 0.71 -0.75 4.35 4.47 3dkzA1 LEU 131 HB2 0.10 -0.03 0.00 -0.04 1.64 1.67 3dkzA1 LEU 131 HB3 0.00 -0.04 0.02 -0.04 1.64 1.59 3dkzA1 LEU 131 HG 0.04 0.05 -0.09 -0.04 1.64 1.60 3dkzA1 LEU 131 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 3dkzA1 LEU 131 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 3dkzA1 ARG 132 H 0.13 0.32 0.23 -0.55 8.46 8.59 3dkzA1 ARG 132 HA 0.07 0.12 0.49 -0.75 4.34 4.26 3dkzA1 ARG 132 HB2 0.08 0.16 0.01 -0.04 1.90 2.11 3dkzA1 ARG 132 HB3 0.34 -0.09 -0.04 -0.04 1.80 1.96 3dkzA1 ARG 132 HG2 0.25 -0.05 -0.26 -0.04 1.67 1.57 3dkzA1 ARG 132 HG3 0.10 -0.04 0.01 -0.04 1.67 1.70 3dkzA1 ARG 132 HD2 0.05 0.05 0.02 -0.04 3.22 3.29 3dkzA1 ARG 132 HD3 0.11 -0.04 -0.05 -0.04 3.22 3.21 3dkzA1 ARG 133 H 0.05 0.26 0.15 -0.55 8.46 8.37 3dkzA1 ARG 133 HA 0.02 0.13 1.03 -0.75 4.34 4.77 3dkzA1 ARG 133 HB2 0.00 -0.04 -0.09 -0.04 1.90 1.73 3dkzA1 ARG 133 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 3dkzA1 ARG 133 HG2 -0.02 0.13 -0.05 -0.04 1.67 1.69 3dkzA1 ARG 133 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.59 3dkzA1 ARG 133 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.13 3dkzA1 ARG 133 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3dkzA1 GLY 134 H -0.00 0.50 0.16 -0.55 8.43 8.54 3dkzA1 GLY 134 HA2 0.02 0.21 0.90 -0.51 4.01 4.62 3dkzA1 GLY 134 HA3 0.02 -0.08 0.43 -0.51 4.01 3.87 3dkzA1 ALA 135 H 0.01 0.11 0.20 -0.55 8.40 8.17 3dkzA1 ALA 135 HA -0.00 0.16 0.52 -0.75 4.34 4.27 3dkzA1 ALA 135 HB3 0.00 0.01 0.13 -0.04 1.41 1.50 3dkzA1 SER 136 H -0.01 -0.13 0.01 -0.55 8.46 7.79 3dkzA1 SER 136 HA -0.01 0.34 1.07 -0.75 4.49 5.13 3dkzA1 SER 136 HB2 -0.01 0.03 -0.03 -0.04 3.95 3.91 3dkzA1 SER 136 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.92 3dkzA1 ILE 137 H -0.03 -0.09 0.10 -0.55 8.25 7.68 3dkzA1 ILE 137 HA -0.10 0.46 1.14 -0.75 4.18 4.93 3dkzA1 ILE 137 HB -0.10 -0.08 0.10 -0.04 1.89 1.77 3dkzA1 ILE 137 HG12 -0.04 -0.17 -0.13 -0.04 1.49 1.11 3dkzA1 ILE 137 HG13 -0.05 0.01 -0.02 -0.04 1.21 1.11 3dkzA1 ILE 137 HG23 -0.47 0.02 -0.11 -0.04 0.93 0.32 3dkzA1 ILE 137 HD13 -0.08 0.05 -0.07 -0.04 0.88 0.75 3dkzA1 ALA 138 H -0.13 0.55 0.34 -0.55 8.40 8.61 3dkzA1 ALA 138 HA -0.08 0.24 1.12 -0.75 4.34 4.87 3dkzA1 ALA 138 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 3dkzA1 PHE 139 H 0.14 0.59 0.38 -0.55 8.34 8.89 3dkzA1 PHE 139 HA 0.10 0.30 1.15 -0.75 4.62 5.41 3dkzA1 PHE 139 HB2 0.02 -0.10 0.18 -0.04 3.15 3.22 3dkzA1 PHE 139 HB3 0.03 0.06 0.06 -0.04 3.06 3.17 3dkzA1 PHE 139 HD2 0.02 0.05 -0.03 -0.04 7.28 7.28 3dkzA1 PHE 139 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.26 3dkzA1 PHE 139 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 3dkzA1 CYS 140 H 0.25 0.66 0.43 -0.55 8.50 9.29 3dkzA1 CYS 140 HA 0.09 0.13 1.12 -0.75 4.58 5.17 3dkzA1 CYS 140 HB2 0.26 -0.06 -0.08 -0.04 2.97 3.05 3dkzA1 CYS 140 HB3 0.05 0.08 0.05 -0.04 2.97 3.11 3dkzA1 GLU 141 H 0.04 0.57 0.45 -0.55 8.60 9.11 3dkzA1 GLU 141 HA 0.04 0.32 1.00 -0.75 4.29 4.90 3dkzA1 GLU 141 HB2 0.01 0.01 0.23 -0.04 2.09 2.30 3dkzA1 GLU 141 HB3 0.03 -0.02 0.07 -0.04 1.99 2.02 3dkzA1 GLU 141 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 3dkzA1 GLU 141 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3dkzA1 GLY 142 H 0.00 0.44 0.45 -0.55 8.43 8.78 3dkzA1 GLY 142 HA2 -0.00 0.14 0.67 -0.51 4.01 4.31 3dkzA1 GLY 142 HA3 0.00 0.02 0.42 -0.51 4.01 3.95 3dkzA1 GLU 143 H 0.00 0.49 0.38 -0.55 8.60 8.93 3dkzA1 GLU 143 HA -0.01 0.21 0.99 -0.75 4.29 4.73 3dkzA1 GLU 143 HB2 0.00 0.02 0.02 -0.04 2.09 2.09 3dkzA1 GLU 143 HB3 -0.01 0.02 0.09 -0.04 1.99 2.06 3dkzA1 GLU 143 HG2 -0.00 -0.05 -0.22 -0.04 2.34 2.04 3dkzA1 GLU 143 HG3 0.00 0.06 0.14 -0.04 2.34 2.50 3dkzA1 ILE 144 H 0.01 0.58 0.46 -0.55 8.25 8.75 3dkzA1 ILE 144 HA 0.03 0.33 1.09 -0.75 4.18 4.88 3dkzA1 ILE 144 HB 0.04 -0.13 0.18 -0.04 1.89 1.94 3dkzA1 ILE 144 HG12 0.04 0.03 -0.17 -0.04 1.49 1.36 3dkzA1 ILE 144 HG13 0.02 -0.05 -0.22 -0.04 1.21 0.92 3dkzA1 ILE 144 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 3dkzA1 ILE 144 HD13 0.06 0.02 -0.09 -0.04 0.88 0.83 3dkzA1 ARG 145 H 0.03 0.52 0.38 -0.55 8.46 8.83 3dkzA1 ARG 145 HA 0.02 0.31 1.02 -0.75 4.34 4.94 3dkzA1 ARG 145 HB2 0.02 -0.02 -0.00 -0.04 1.90 1.86 3dkzA1 ARG 145 HB3 0.02 -0.03 -0.17 -0.04 1.80 1.57 3dkzA1 ARG 145 HG2 0.01 0.04 -0.46 -0.04 1.67 1.22 3dkzA1 ARG 145 HG3 0.02 0.01 -0.28 -0.04 1.67 1.38 3dkzA1 ARG 145 HD2 0.01 -0.03 -0.12 -0.04 3.22 3.04 3dkzA1 ARG 145 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.09 3dkzA1 ASP 146 H 0.02 0.31 0.21 -0.55 8.40 8.40 3dkzA1 ASP 146 HA 0.03 0.33 0.85 -0.75 4.63 5.09 3dkzA1 ASP 146 HB2 0.02 -0.04 0.25 -0.04 2.71 2.90 3dkzA1 ASP 146 HB3 0.02 0.09 0.15 -0.04 2.70 2.92 3dkzA1 SER 147 H 0.02 0.31 0.24 -0.55 8.46 8.49 3dkzA1 SER 147 HA 0.02 0.10 0.40 -0.75 4.49 4.25 3dkzA1 SER 147 HB2 0.01 0.01 0.07 -0.04 3.95 4.01 3dkzA1 SER 147 HB3 0.02 0.03 0.18 -0.04 3.93 4.12 3dkzA1 ALA 148 H 0.01 0.02 -0.39 -0.55 8.40 7.50 3dkzA1 ALA 148 HA 0.01 0.15 0.53 -0.75 4.34 4.28 3dkzA1 ALA 148 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 3dkzA1 GLY 149 H 0.01 0.77 -0.40 -0.55 8.43 8.27 3dkzA1 GLY 149 HA2 0.01 0.06 0.25 -0.51 4.01 3.82 3dkzA1 GLY 149 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 3dkzA1 GLU 150 H 0.01 -0.06 -0.30 -0.55 8.60 7.71 3dkzA1 GLU 150 HA 0.01 0.14 0.66 -0.75 4.29 4.35 3dkzA1 GLU 150 HB2 0.01 -0.08 -0.02 -0.04 2.09 1.97 3dkzA1 GLU 150 HB3 0.02 0.09 -0.11 -0.04 1.99 1.94 3dkzA1 GLU 150 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 3dkzA1 GLU 150 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 3dkzA1 LEU 151 H 0.01 0.10 0.15 -0.55 8.37 8.09 3dkzA1 LEU 151 HA 0.01 0.12 0.54 -0.75 4.35 4.27 3dkzA1 LEU 151 HB2 0.01 -0.02 0.13 -0.04 1.64 1.71 3dkzA1 LEU 151 HB3 0.01 -0.00 0.12 -0.04 1.64 1.72 3dkzA1 LEU 151 HG -0.00 0.02 -0.28 -0.04 1.64 1.34 3dkzA1 LEU 151 HD13 0.00 0.03 0.00 -0.04 0.93 0.92 3dkzA1 LEU 151 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 3dkzA1 VAL 152 H 0.02 0.69 0.50 -0.55 8.24 8.90 3dkzA1 VAL 152 HA 0.04 0.22 0.72 -0.75 4.13 4.36 3dkzA1 VAL 152 HB 0.04 -0.07 0.06 -0.04 2.12 2.11 3dkzA1 VAL 152 HG13 0.08 0.05 -0.14 -0.04 0.97 0.92 3dkzA1 VAL 152 HG23 0.04 0.01 -0.10 -0.04 0.95 0.85 3dkzA1 ALA 153 H 0.01 0.19 0.36 -0.55 8.40 8.42 3dkzA1 ALA 153 HA -0.05 0.19 0.74 -0.75 4.34 4.46 3dkzA1 ALA 153 HB3 -0.06 0.01 0.03 -0.04 1.41 1.34 3dkzA1 LYS 154 H -0.13 0.42 0.37 -0.55 8.42 8.52 3dkzA1 LYS 154 HA -0.04 0.25 1.12 -0.75 4.32 4.90 3dkzA1 LYS 154 HB2 -0.04 -0.05 -0.02 -0.04 1.87 1.72 3dkzA1 LYS 154 HB3 -0.05 -0.06 0.08 -0.04 1.79 1.71 3dkzA1 LYS 154 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.45 3dkzA1 LYS 154 HG3 -0.02 0.29 0.28 -0.04 1.46 1.97 3dkzA1 LYS 154 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 3dkzA1 LYS 154 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 3dkzA1 LYS 154 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 3dkzA1 LYS 154 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3dkzA1 ALA 155 H -0.03 0.50 0.34 -0.55 8.40 8.67 3dkzA1 ALA 155 HA -0.06 0.26 1.06 -0.75 4.34 4.85 3dkzA1 ALA 155 HB3 -0.04 -0.00 -0.12 -0.04 1.41 1.21 3dkzA1 THR 156 H -0.02 0.71 0.45 -0.55 8.28 8.87 3dkzA1 THR 156 HA 0.04 0.23 1.16 -0.75 4.39 5.07 3dkzA1 THR 156 HB 0.05 -0.01 0.18 -0.04 4.32 4.51 3dkzA1 THR 156 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.09 3dkzA1 ALA 157 H 0.11 0.59 0.43 -0.55 8.40 8.98 3dkzA1 ALA 157 HA -0.06 0.26 1.00 -0.75 4.34 4.79 3dkzA1 ALA 157 HB3 -0.07 -0.01 -0.12 -0.04 1.41 1.17 3dkzA1 THR 158 H -0.24 0.59 0.35 -0.55 8.28 8.43 3dkzA1 THR 158 HA -0.11 0.29 1.12 -0.75 4.39 4.93 3dkzA1 THR 158 HB -0.13 -0.16 0.15 -0.04 4.32 4.14 3dkzA1 THR 158 HG23 -0.33 0.01 0.01 -0.04 1.22 0.87 3dkzA1 PHE 159 H -0.05 0.57 0.41 -0.55 8.34 8.72 3dkzA1 PHE 159 HA -0.07 0.19 1.28 -0.75 4.62 5.27 3dkzA1 PHE 159 HB2 -0.09 -0.04 -0.04 -0.04 3.15 2.93 3dkzA1 PHE 159 HB3 -0.06 0.05 -0.14 -0.04 3.06 2.87 3dkzA1 PHE 159 HD2 -0.04 0.02 -0.54 -0.04 7.28 6.67 3dkzA1 PHE 159 HE2 -0.01 0.01 -0.27 -0.04 7.38 7.07 3dkzA1 PHE 159 HZ -0.01 0.05 -0.21 -0.04 7.32 7.10 3dkzA1 LYS 160 H 0.10 0.96 0.38 -0.55 8.42 9.30 3dkzA1 LYS 160 HA -0.01 0.21 0.87 -0.75 4.32 4.63 3dkzA1 ILE 161 H -0.00 0.68 0.24 -0.55 8.25 8.62 3dkzA1 ILE 161 HA 0.01 0.30 1.09 -0.75 4.18 4.82 3dkzA1 ILE 161 HB -0.01 -0.04 -0.04 -0.04 1.89 1.76 3dkzA1 ILE 161 HG12 -0.02 0.15 -0.26 -0.04 1.49 1.32 3dkzA1 ILE 161 HG13 -0.01 0.07 -0.00 -0.04 1.21 1.23 3dkzA1 ILE 161 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 3dkzA1 ILE 161 HD13 -0.03 -0.04 -0.38 -0.04 0.88 0.40 3dkzA1 ILE 162 H 0.01 0.75 0.06 -0.55 8.25 8.53 3dkzA1 ILE 162 HA 0.01 0.07 0.49 -0.75 4.18 3.99 3dkzA1 ILE 162 HB 0.01 -0.08 0.20 -0.04 1.89 1.98 3dkzA1 ILE 162 HG12 0.03 0.04 -0.31 -0.04 1.49 1.20 3dkzA1 ILE 162 HG13 0.02 0.01 -0.10 -0.04 1.21 1.10 3dkzA1 ILE 162 HG23 0.01 0.01 0.01 -0.04 0.93 0.91 3dkzA1 ILE 162 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.64 3dkzA1 GLN 163 H -0.00 0.48 0.11 -0.55 8.47 8.51 3dkzA1 GLN 163 HA 0.00 0.05 0.14 -0.75 4.36 3.79 3dkzA1 GLN 163 HB2 -0.00 0.01 -0.33 -0.04 2.15 1.78 3dkzA1 GLN 163 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.97 3dkzA1 GLN 163 HG2 0.00 0.05 0.05 -0.04 2.40 2.46 3dkzA1 GLN 163 HG3 0.00 -0.06 0.06 -0.04 2.39 2.35 3dkzA1 GLN 163 HE21 0.01 -0.07 0.04 -0.04 6.97 6.91 3dkzA1 GLN 163 HE22 0.01 0.04 0.08 -0.04 7.69 7.78