============================================================================= 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. PHE 5 1.000 1.626 47.118 72.839 -99.200 -91.000 PHE 33 1.000 -7.258 37.016 60.324 -99.200 -91.000 TYR 52 0.840 8.436 54.315 74.167 -99.200 -91.000 HIS 64 0.900 10.501 39.910 60.873 -99.200 -91.000 TYR 89 0.840 19.325 44.818 59.620 -99.200 -91.000 TYR 90 0.840 15.562 52.225 58.211 -99.200 -91.000 TYR 92 0.840 13.712 46.500 51.627 -99.200 -91.000 PHE 110 1.000 10.710 50.995 57.486 -99.200 -91.000 HIS 128 0.900 25.147 50.660 54.370 -99.200 -91.000 PHE 135 1.000 17.123 58.596 53.129 -99.200 -91.000 PHE 136 1.000 12.493 57.651 59.514 -99.200 -91.000 HIS 142 0.900 22.541 56.590 63.369 -99.200 -91.000 TYR 152 0.840 34.404 40.483 73.484 -99.200 -91.000 PHE 153 1.000 37.027 43.094 69.218 -99.200 -91.000 HIS 168 0.900 37.386 51.027 47.995 -99.200 -91.000 TYR 232 0.840 40.610 38.691 68.060 -99.200 -91.000 HIS 237 0.900 22.754 46.549 62.536 -99.200 -91.000 PHE 269 1.000 28.144 32.781 68.664 -99.200 -91.000 HIS 286 0.900 7.494 57.249 79.088 -99.200 -91.000 TYR 293 0.840 24.299 58.450 80.077 -99.200 -91.000 PHE 295 1.000 24.695 59.132 70.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dkuB1 ASN 8 HA 0.12 -0.02 0.18 -0.75 4.76 4.28 1dkuB1 ASN 8 HB2 0.02 -0.11 0.11 -0.04 2.88 2.86 1dkuB1 ASN 8 HB3 0.04 -0.01 0.05 -0.04 2.79 2.82 1dkuB1 ASN 8 HD21 0.02 -0.01 -0.12 -0.04 7.03 6.89 1dkuB1 ASN 8 HD22 0.04 0.01 -0.04 -0.04 7.74 7.71 1dkuB1 LEU 9 H -0.03 0.09 0.08 -0.55 8.37 7.97 1dkuB1 LEU 9 HA 0.03 0.24 0.77 -0.75 4.35 4.63 1dkuB1 LEU 9 HB2 -0.80 0.03 -0.01 -0.04 1.64 0.81 1dkuB1 LEU 9 HB3 -0.25 -0.03 0.13 -0.04 1.64 1.45 1dkuB1 LEU 9 HG -0.20 -0.05 -0.23 -0.04 1.64 1.12 1dkuB1 LEU 9 HD13 -0.25 0.01 -0.18 -0.04 0.93 0.48 1dkuB1 LEU 9 HD23 -0.46 -0.00 -0.10 -0.04 0.89 0.28 1dkuB1 LYS 10 H 0.08 0.63 0.34 -0.55 8.42 8.91 1dkuB1 LYS 10 HA -0.14 0.18 0.93 -0.75 4.32 4.53 1dkuB1 LYS 10 HB2 0.04 -0.04 0.02 -0.04 1.87 1.85 1dkuB1 LYS 10 HB3 -0.37 -0.07 -0.06 -0.04 1.79 1.25 1dkuB1 LYS 10 HG2 0.01 0.04 -0.33 -0.04 1.46 1.15 1dkuB1 LYS 10 HG3 0.07 0.01 -0.10 -0.04 1.46 1.40 1dkuB1 LYS 10 HD2 -0.08 -0.09 -0.06 -0.04 1.69 1.42 1dkuB1 LYS 10 HD3 -0.08 0.06 -0.07 -0.04 1.68 1.55 1dkuB1 LYS 10 HE2 0.02 0.05 -0.14 -0.04 2.99 2.88 1dkuB1 LYS 10 HE3 0.04 0.09 -0.06 -0.04 2.99 3.02 1dkuB1 ILE 11 H -0.27 0.26 0.16 -0.55 8.25 7.85 1dkuB1 ILE 11 HA 0.03 0.27 1.06 -0.75 4.18 4.79 1dkuB1 ILE 11 HB -0.11 -0.01 0.04 -0.04 1.89 1.77 1dkuB1 ILE 11 HG12 -0.03 0.02 -0.16 -0.04 1.49 1.28 1dkuB1 ILE 11 HG13 -0.09 -0.02 -0.45 -0.04 1.21 0.62 1dkuB1 ILE 11 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.66 1dkuB1 ILE 11 HD13 -0.13 0.00 -0.17 -0.04 0.88 0.54 1dkuB1 PHE 12 H 0.20 0.81 0.44 -0.55 8.34 9.24 1dkuB1 PHE 12 HA 0.02 0.13 1.05 -0.75 4.62 5.07 1dkuB1 PHE 12 HB2 0.03 -0.03 0.03 -0.04 3.15 3.14 1dkuB1 PHE 12 HB3 0.02 0.06 -0.07 -0.04 3.06 3.03 1dkuB1 PHE 12 HD2 0.02 0.06 -0.18 -0.04 7.28 7.15 1dkuB1 PHE 12 HE2 0.02 0.07 -0.18 -0.04 7.38 7.24 1dkuB1 PHE 12 HZ 0.02 0.08 -0.11 -0.04 7.32 7.26 1dkuB1 SER 13 H 0.15 0.29 0.21 -0.55 8.46 8.56 1dkuB1 SER 13 HA 0.08 0.13 1.05 -0.75 4.49 5.00 1dkuB1 SER 13 HB2 0.04 -0.06 0.01 -0.04 3.95 3.90 1dkuB1 SER 13 HB3 0.05 0.03 0.17 -0.04 3.93 4.14 1dkuB1 LEU 14 H 0.05 0.36 0.20 -0.55 8.37 8.42 1dkuB1 LEU 14 HA 0.05 0.24 0.81 -0.75 4.35 4.70 1dkuB1 LEU 14 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 1dkuB1 LEU 14 HB3 0.05 -0.13 0.18 -0.04 1.64 1.71 1dkuB1 LEU 14 HG 0.06 -0.01 -0.22 -0.04 1.64 1.44 1dkuB1 LEU 14 HD13 0.05 0.00 -0.19 -0.04 0.93 0.75 1dkuB1 LEU 14 HD23 0.03 0.05 -0.11 -0.04 0.89 0.82 1dkuB1 ASN 15 H 0.06 0.14 0.15 -0.55 8.53 8.33 1dkuB1 ASN 15 HA 0.03 0.24 0.64 -0.75 4.76 4.91 1dkuB1 ASN 15 HB2 0.16 -0.02 0.10 -0.04 2.88 3.08 1dkuB1 ASN 15 HB3 0.12 0.03 0.10 -0.04 2.79 3.00 1dkuB1 ASN 15 HD21 0.03 0.32 0.12 -0.04 7.03 7.46 1dkuB1 ASN 15 HD22 0.07 -0.06 0.05 -0.04 7.74 7.76 1dkuB1 SER 16 H -0.19 0.04 -0.03 -0.55 8.46 7.73 1dkuB1 SER 16 HA -0.38 0.18 0.45 -0.75 4.49 3.98 1dkuB1 SER 16 HB2 -0.34 -0.04 0.11 -0.04 3.95 3.64 1dkuB1 SER 16 HB3 -1.13 0.11 0.21 -0.04 3.93 3.08 1dkuB1 ASN 17 H -0.06 0.12 -0.19 -0.55 8.53 7.85 1dkuB1 ASN 17 HA -0.02 0.21 0.83 -0.75 4.76 5.02 1dkuB1 ASN 17 HB2 -0.03 0.01 -0.21 -0.04 2.88 2.60 1dkuB1 ASN 17 HB3 -0.01 -0.03 0.13 -0.04 2.79 2.84 1dkuB1 ASN 17 HD21 0.01 0.33 -0.18 -0.04 7.03 7.14 1dkuB1 ASN 17 HD22 0.01 0.14 -0.15 -0.04 7.74 7.70 1dkuB1 PRO 18 HA 0.01 0.10 0.41 -0.51 4.44 4.44 1dkuB1 PRO 18 HB2 0.01 -0.01 0.07 -0.04 2.28 2.30 1dkuB1 PRO 18 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 1dkuB1 PRO 18 HG2 0.01 0.09 0.06 -0.04 2.03 2.15 1dkuB1 PRO 18 HG3 0.01 0.16 0.05 -0.04 2.03 2.22 1dkuB1 PRO 18 HD2 -0.00 0.07 0.10 -0.04 3.68 3.81 1dkuB1 PRO 18 HD3 -0.01 0.29 -0.42 -0.04 3.65 3.47 1dkuB1 GLU 19 H 0.00 0.16 -0.14 -0.55 8.60 8.07 1dkuB1 GLU 19 HA 0.00 0.12 0.40 -0.75 4.29 4.06 1dkuB1 GLU 19 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 1dkuB1 GLU 19 HB3 0.00 0.04 -0.09 -0.04 1.99 1.90 1dkuB1 GLU 19 HG2 0.00 0.06 0.02 -0.04 2.34 2.37 1dkuB1 GLU 19 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1dkuB1 LEU 20 H 0.00 0.13 -0.16 -0.55 8.37 7.80 1dkuB1 LEU 20 HA -0.00 0.02 0.45 -0.75 4.35 4.06 1dkuB1 LEU 20 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 1dkuB1 LEU 20 HB3 0.01 0.12 0.08 -0.04 1.64 1.81 1dkuB1 LEU 20 HG 0.01 0.03 -0.25 -0.04 1.64 1.39 1dkuB1 LEU 20 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.82 1dkuB1 LEU 20 HD23 0.03 0.06 -0.09 -0.04 0.89 0.84 1dkuB1 ALA 21 H 0.01 0.40 -0.30 -0.55 8.40 7.95 1dkuB1 ALA 21 HA 0.01 0.02 0.32 -0.75 4.34 3.93 1dkuB1 ALA 21 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1dkuB1 LYS 22 H -0.00 0.64 0.03 -0.55 8.42 8.53 1dkuB1 LYS 22 HA -0.01 0.02 0.50 -0.75 4.32 4.08 1dkuB1 LYS 22 HB2 -0.00 0.04 0.17 -0.04 1.87 2.03 1dkuB1 LYS 22 HB3 -0.00 0.10 0.22 -0.04 1.79 2.06 1dkuB1 LYS 22 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 1dkuB1 LYS 22 HG3 -0.01 -0.01 -0.11 -0.04 1.46 1.28 1dkuB1 LYS 22 HD2 -0.01 -0.03 0.12 -0.04 1.69 1.72 1dkuB1 LYS 22 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 1dkuB1 LYS 22 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1dkuB1 LYS 22 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1dkuB1 GLU 23 H -0.01 0.57 -0.22 -0.55 8.60 8.39 1dkuB1 GLU 23 HA -0.01 0.03 0.32 -0.75 4.29 3.88 1dkuB1 GLU 23 HB2 -0.01 0.04 0.09 -0.04 2.09 2.18 1dkuB1 GLU 23 HB3 -0.01 0.09 0.16 -0.04 1.99 2.19 1dkuB1 GLU 23 HG2 -0.01 -0.02 -0.17 -0.04 2.34 2.09 1dkuB1 GLU 23 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1dkuB1 ILE 24 H -0.01 0.55 -0.14 -0.55 8.25 8.10 1dkuB1 ILE 24 HA -0.02 0.01 0.47 -0.75 4.18 3.88 1dkuB1 ILE 24 HB -0.01 0.12 0.14 -0.04 1.89 2.10 1dkuB1 ILE 24 HG12 -0.01 -0.01 0.06 -0.04 1.49 1.49 1dkuB1 ILE 24 HG13 -0.01 0.08 0.08 -0.04 1.21 1.33 1dkuB1 ILE 24 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.69 1dkuB1 ILE 24 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.64 1dkuB1 ALA 25 H -0.03 0.50 -0.18 -0.55 8.40 8.15 1dkuB1 ALA 25 HA -0.06 0.02 0.30 -0.75 4.34 3.85 1dkuB1 ALA 25 HB3 -0.04 0.06 0.07 -0.04 1.41 1.45 1dkuB1 ASP 26 H -0.03 0.54 -0.10 -0.55 8.40 8.27 1dkuB1 ASP 26 HA -0.03 0.05 0.41 -0.75 4.63 4.31 1dkuB1 ASP 26 HB2 -0.02 0.04 0.15 -0.04 2.71 2.83 1dkuB1 ASP 26 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.62 1dkuB1 ILE 27 H -0.03 0.53 -0.11 -0.55 8.25 8.09 1dkuB1 ILE 27 HA -0.02 -0.00 0.28 -0.75 4.18 3.68 1dkuB1 ILE 27 HB -0.03 0.06 0.11 -0.04 1.89 1.98 1dkuB1 ILE 27 HG12 -0.02 -0.03 -0.00 -0.04 1.49 1.40 1dkuB1 ILE 27 HG13 -0.02 0.23 0.09 -0.04 1.21 1.47 1dkuB1 ILE 27 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1dkuB1 ILE 27 HD13 -0.02 -0.05 -0.22 -0.04 0.88 0.55 1dkuB1 VAL 28 H -0.04 0.36 -0.49 -0.55 8.24 7.52 1dkuB1 VAL 28 HA -0.05 0.02 0.36 -0.75 4.13 3.71 1dkuB1 VAL 28 HB -0.08 0.04 0.09 -0.04 2.12 2.13 1dkuB1 VAL 28 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.70 1dkuB1 VAL 28 HG23 -0.08 0.05 0.02 -0.04 0.95 0.90 1dkuB1 GLY 29 H -0.04 0.37 -0.13 -0.55 8.43 8.08 1dkuB1 GLY 29 HA2 -0.03 -0.00 0.29 -0.51 4.01 3.75 1dkuB1 GLY 29 HA3 -0.03 0.10 0.76 -0.51 4.01 4.33 1dkuB1 VAL 30 H -0.05 0.51 0.15 -0.55 8.24 8.29 1dkuB1 VAL 30 HA -0.05 0.18 0.96 -0.75 4.13 4.47 1dkuB1 VAL 30 HB -0.08 0.07 0.04 -0.04 2.12 2.11 1dkuB1 VAL 30 HG13 -0.08 0.02 -0.20 -0.04 0.97 0.67 1dkuB1 VAL 30 HG23 -0.09 -0.03 -0.20 -0.04 0.95 0.59 1dkuB1 GLN 31 H -0.05 0.16 0.15 -0.55 8.47 8.18 1dkuB1 GLN 31 HA -0.04 0.04 0.53 -0.75 4.36 4.13 1dkuB1 GLN 31 HB2 -0.04 -0.00 0.11 -0.04 2.15 2.17 1dkuB1 GLN 31 HB3 -0.04 0.09 0.00 -0.04 2.02 2.03 1dkuB1 GLN 31 HG2 -0.03 -0.00 -0.01 -0.04 2.40 2.32 1dkuB1 GLN 31 HG3 -0.02 -0.00 0.01 -0.04 2.39 2.34 1dkuB1 GLN 31 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.82 1dkuB1 GLN 31 HE22 -0.02 0.02 -0.17 -0.04 7.69 7.48 1dkuB1 LEU 32 H -0.05 0.04 0.16 -0.55 8.37 7.98 1dkuB1 LEU 32 HA -0.11 0.08 0.46 -0.75 4.35 4.03 1dkuB1 LEU 32 HB2 -0.03 -0.05 0.13 -0.04 1.64 1.64 1dkuB1 LEU 32 HB3 -0.03 0.08 0.04 -0.04 1.64 1.68 1dkuB1 LEU 32 HG -0.03 -0.01 0.06 -0.04 1.64 1.62 1dkuB1 LEU 32 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1dkuB1 LEU 32 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.65 1dkuB1 GLY 33 H -0.33 0.86 0.44 -0.55 8.43 8.86 1dkuB1 GLY 33 HA2 -0.25 0.04 0.33 -0.51 4.01 3.63 1dkuB1 GLY 33 HA3 -0.86 -0.00 0.26 -0.51 4.01 2.90 1dkuB1 LYS 34 H 0.05 0.14 0.13 -0.55 8.42 8.18 1dkuB1 LYS 34 HA 0.06 0.12 0.59 -0.75 4.32 4.33 1dkuB1 LYS 34 HB2 0.07 -0.01 0.07 -0.04 1.87 1.96 1dkuB1 LYS 34 HB3 0.06 -0.05 -0.08 -0.04 1.79 1.67 1dkuB1 LYS 34 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 1dkuB1 LYS 34 HG3 0.01 0.06 -0.01 -0.04 1.46 1.48 1dkuB1 LYS 34 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1dkuB1 LYS 34 HD3 0.02 0.01 -0.05 -0.04 1.68 1.63 1dkuB1 LYS 34 HE2 0.03 -0.08 -0.09 -0.04 2.99 2.81 1dkuB1 LYS 34 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1dkuB1 CYS 35 H 0.09 0.32 0.20 -0.55 8.50 8.56 1dkuB1 CYS 35 HA 0.06 -0.09 0.64 -0.75 4.58 4.44 1dkuB1 CYS 35 HB2 -0.01 0.12 0.11 -0.04 2.97 3.16 1dkuB1 CYS 35 HB3 0.18 0.09 -0.21 -0.04 2.97 2.99 1dkuB1 SER 36 H 0.01 0.38 0.34 -0.55 8.46 8.64 1dkuB1 SER 36 HA 0.01 0.15 0.91 -0.75 4.49 4.81 1dkuB1 SER 36 HB2 -0.03 -0.06 0.14 -0.04 3.95 3.97 1dkuB1 SER 36 HB3 -0.02 0.01 0.06 -0.04 3.93 3.93 1dkuB1 VAL 37 H 0.00 0.22 0.05 -0.55 8.24 7.96 1dkuB1 VAL 37 HA -0.02 0.20 0.98 -0.75 4.13 4.53 1dkuB1 VAL 37 HB 0.02 -0.04 0.24 -0.04 2.12 2.30 1dkuB1 VAL 37 HG13 0.02 -0.02 0.01 -0.04 0.97 0.94 1dkuB1 VAL 37 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 1dkuB1 THR 38 H -0.08 0.34 -0.01 -0.55 8.28 7.98 1dkuB1 THR 38 HA -0.04 0.24 1.01 -0.75 4.39 4.85 1dkuB1 THR 38 HB -0.11 -0.12 0.16 -0.04 4.32 4.20 1dkuB1 THR 38 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.02 1dkuB1 ARG 39 H -0.09 0.24 0.14 -0.55 8.46 8.20 1dkuB1 ARG 39 HA -0.02 0.17 0.89 -0.75 4.34 4.63 1dkuB1 ARG 39 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.89 1dkuB1 ARG 39 HB3 0.02 0.08 -0.10 -0.04 1.80 1.76 1dkuB1 ARG 39 HG2 -0.01 -0.01 -0.40 -0.04 1.67 1.21 1dkuB1 ARG 39 HG3 0.00 -0.02 -0.08 -0.04 1.67 1.53 1dkuB1 ARG 39 HD2 0.03 0.01 -0.24 -0.04 3.22 2.98 1dkuB1 ARG 39 HD3 0.03 -0.01 -0.34 -0.04 3.22 2.86 1dkuB1 PHE 40 H 0.17 0.54 0.13 -0.55 8.34 8.62 1dkuB1 PHE 40 HA 0.00 0.09 0.44 -0.75 4.62 4.39 1dkuB1 PHE 40 HB2 0.00 -0.03 0.03 -0.04 3.15 3.11 1dkuB1 PHE 40 HB3 0.00 -0.08 0.08 -0.04 3.06 3.02 1dkuB1 PHE 40 HD2 0.00 0.02 -0.14 -0.04 7.28 7.13 1dkuB1 PHE 40 HE2 0.00 0.05 -0.05 -0.04 7.38 7.34 1dkuB1 PHE 40 HZ -0.00 0.04 -0.05 -0.04 7.32 7.27 1dkuB1 SER 41 H 0.20 0.15 0.16 -0.55 8.46 8.42 1dkuB1 SER 41 HA 0.06 0.12 0.33 -0.75 4.49 4.24 1dkuB1 SER 41 HB2 0.07 0.02 0.16 -0.04 3.95 4.16 1dkuB1 SER 41 HB3 0.07 -0.02 0.07 -0.04 3.93 4.01 1dkuB1 ASP 42 H 0.11 -0.01 -0.44 -0.55 8.40 7.51 1dkuB1 ASP 42 HA 0.03 0.23 0.74 -0.75 4.63 4.88 1dkuB1 ASP 42 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 1dkuB1 ASP 42 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 1dkuB1 GLY 43 H 0.07 0.62 -0.36 -0.55 8.43 8.21 1dkuB1 GLY 43 HA2 0.04 0.03 0.24 -0.51 4.01 3.80 1dkuB1 GLY 43 HA3 0.03 0.09 0.40 -0.51 4.01 4.01 1dkuB1 GLU 44 H 0.11 -0.07 -0.47 -0.55 8.60 7.62 1dkuB1 GLU 44 HA 0.06 0.12 0.60 -0.75 4.29 4.33 1dkuB1 GLU 44 HB2 0.11 -0.14 -0.01 -0.04 2.09 2.02 1dkuB1 GLU 44 HB3 0.12 0.11 -0.06 -0.04 1.99 2.11 1dkuB1 GLU 44 HG2 0.02 0.03 0.00 -0.04 2.34 2.36 1dkuB1 GLU 44 HG3 0.02 0.05 -0.10 -0.04 2.34 2.27 1dkuB1 VAL 45 H 0.08 0.12 0.14 -0.55 8.24 8.03 1dkuB1 VAL 45 HA 0.05 0.16 0.66 -0.75 4.13 4.24 1dkuB1 VAL 45 HB 0.05 -0.04 0.10 -0.04 2.12 2.20 1dkuB1 VAL 45 HG13 0.03 0.02 -0.20 -0.04 0.97 0.77 1dkuB1 VAL 45 HG23 0.03 0.00 -0.00 -0.04 0.95 0.94 1dkuB1 GLN 46 H -0.05 0.78 0.22 -0.55 8.47 8.87 1dkuB1 GLN 46 HA 0.11 0.17 0.87 -0.75 4.36 4.76 1dkuB1 GLN 46 HB2 -1.12 -0.06 -0.17 -0.04 2.15 0.75 1dkuB1 GLN 46 HB3 -0.42 -0.11 -0.23 -0.04 2.02 1.21 1dkuB1 GLN 46 HG2 -0.12 0.07 -0.26 -0.04 2.40 2.05 1dkuB1 GLN 46 HG3 -0.47 0.01 -0.09 -0.04 2.39 1.80 1dkuB1 GLN 46 HE21 -0.36 0.01 -0.13 -0.04 6.97 6.46 1dkuB1 GLN 46 HE22 -1.21 -0.04 -0.18 -0.04 7.69 6.22 1dkuB1 ILE 47 H 0.02 0.23 0.08 -0.55 8.25 8.03 1dkuB1 ILE 47 HA -0.04 0.28 1.19 -0.75 4.18 4.86 1dkuB1 ILE 47 HB -0.00 -0.00 -0.03 -0.04 1.89 1.81 1dkuB1 ILE 47 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 1dkuB1 ILE 47 HG13 -0.01 -0.06 -0.58 -0.04 1.21 0.53 1dkuB1 ILE 47 HG23 -0.05 0.00 -0.23 -0.04 0.93 0.61 1dkuB1 ILE 47 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 1dkuB1 ASN 48 H -0.03 0.89 0.35 -0.55 8.53 9.20 1dkuB1 ASN 48 HA -0.01 0.22 0.95 -0.75 4.76 5.16 1dkuB1 ASN 48 HB2 -0.01 -0.25 0.17 -0.04 2.88 2.75 1dkuB1 ASN 48 HB3 -0.00 0.07 -0.04 -0.04 2.79 2.78 1dkuB1 ASN 48 HD21 -0.04 -0.03 -0.12 -0.04 7.03 6.80 1dkuB1 ASN 48 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.70 1dkuB1 ILE 49 H -0.02 0.28 0.02 -0.55 8.25 7.98 1dkuB1 ILE 49 HA 0.01 0.15 0.85 -0.75 4.18 4.43 1dkuB1 ILE 49 HB -0.04 0.01 0.16 -0.04 1.89 1.98 1dkuB1 ILE 49 HG12 -0.29 0.03 -0.10 -0.04 1.49 1.09 1dkuB1 ILE 49 HG13 -0.12 -0.11 -0.27 -0.04 1.21 0.67 1dkuB1 ILE 49 HG23 0.02 0.02 -0.03 -0.04 0.93 0.90 1dkuB1 ILE 49 HD13 -0.23 0.02 -0.12 -0.04 0.88 0.52 1dkuB1 GLU 50 H 0.07 0.30 -0.03 -0.55 8.60 8.39 1dkuB1 GLU 50 HA 0.03 0.13 0.59 -0.75 4.29 4.29 1dkuB1 GLU 50 HB2 0.05 -0.03 -0.14 -0.04 2.09 1.93 1dkuB1 GLU 50 HB3 0.03 0.01 0.11 -0.04 1.99 2.09 1dkuB1 GLU 50 HG2 0.02 0.03 -0.07 -0.04 2.34 2.27 1dkuB1 GLU 50 HG3 0.02 -0.08 -0.29 -0.04 2.34 1.94 1dkuB1 GLU 51 H 0.09 0.26 -0.36 -0.55 8.60 8.04 1dkuB1 GLU 51 HA 0.04 0.11 0.75 -0.75 4.29 4.44 1dkuB1 GLU 51 HB2 0.05 0.10 -0.02 -0.04 2.09 2.18 1dkuB1 GLU 51 HB3 0.04 0.01 -0.04 -0.04 1.99 1.96 1dkuB1 GLU 51 HG2 0.13 -0.03 -0.00 -0.04 2.34 2.39 1dkuB1 GLU 51 HG3 0.15 0.08 -0.09 -0.04 2.34 2.44 1dkuB1 SER 52 H 0.04 0.09 0.12 -0.55 8.46 8.16 1dkuB1 SER 52 HA 0.04 0.05 0.31 -0.75 4.49 4.13 1dkuB1 SER 52 HB2 0.03 -0.00 0.14 -0.04 3.95 4.07 1dkuB1 SER 52 HB3 0.03 0.02 0.13 -0.04 3.93 4.07 1dkuB1 ILE 53 H 0.04 0.14 0.19 -0.55 8.25 8.07 1dkuB1 ILE 53 HA 0.08 0.28 0.91 -0.75 4.18 4.70 1dkuB1 ILE 53 HB 0.12 -0.05 0.13 -0.04 1.89 2.05 1dkuB1 ILE 53 HG12 0.04 -0.04 -0.05 -0.04 1.49 1.41 1dkuB1 ILE 53 HG13 0.04 -0.04 0.06 -0.04 1.21 1.23 1dkuB1 ILE 53 HG23 0.26 0.05 -0.19 -0.04 0.93 1.00 1dkuB1 ILE 53 HD13 0.02 0.01 -0.18 -0.04 0.88 0.69 1dkuB1 ARG 54 H 0.03 -0.04 0.03 -0.55 8.46 7.93 1dkuB1 ARG 54 HA 0.03 0.23 0.31 -0.75 4.34 4.15 1dkuB1 ARG 54 HB2 0.02 -0.07 0.09 -0.04 1.90 1.90 1dkuB1 ARG 54 HB3 0.02 0.04 0.02 -0.04 1.80 1.84 1dkuB1 ARG 54 HG2 0.02 0.28 0.12 -0.04 1.67 2.04 1dkuB1 ARG 54 HG3 0.02 -0.14 0.12 -0.04 1.67 1.62 1dkuB1 ARG 54 HD2 0.01 -0.06 0.02 -0.04 3.22 3.16 1dkuB1 ARG 54 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1dkuB1 GLY 55 H 0.02 0.60 0.28 -0.55 8.43 8.79 1dkuB1 GLY 55 HA2 0.03 0.00 0.42 -0.51 4.01 3.95 1dkuB1 GLY 55 HA3 0.03 0.02 0.47 -0.51 4.01 4.01 1dkuB1 CYS 56 H 0.05 0.47 -0.35 -0.55 8.50 8.13 1dkuB1 CYS 56 HA 0.07 0.30 0.82 -0.75 4.58 5.02 1dkuB1 CYS 56 HB2 0.09 -0.03 0.02 -0.04 2.97 3.01 1dkuB1 CYS 56 HB3 0.08 0.02 0.01 -0.04 2.97 3.04 1dkuB1 ASP 57 H 0.12 0.58 0.28 -0.55 8.40 8.83 1dkuB1 ASP 57 HA 0.03 -0.02 0.87 -0.75 4.63 4.76 1dkuB1 ASP 57 HB2 0.31 0.03 0.17 -0.04 2.71 3.18 1dkuB1 ASP 57 HB3 0.19 -0.04 -0.02 -0.04 2.70 2.79 1dkuB1 CYS 58 H -0.02 0.54 0.27 -0.55 8.50 8.74 1dkuB1 CYS 58 HA 0.15 0.31 0.96 -0.75 4.58 5.25 1dkuB1 CYS 58 HB2 0.06 -0.01 0.16 -0.04 2.97 3.13 1dkuB1 CYS 58 HB3 0.32 -0.05 -0.03 -0.04 2.97 3.17 1dkuB1 TYR 59 H 0.24 0.62 0.44 -0.55 8.29 9.05 1dkuB1 TYR 59 HA 0.07 0.32 1.02 -0.75 4.56 5.21 1dkuB1 TYR 59 HB2 0.01 -0.03 0.12 -0.04 3.06 3.11 1dkuB1 TYR 59 HB3 0.03 -0.05 -0.03 -0.04 2.98 2.90 1dkuB1 TYR 59 HD2 0.01 0.04 -0.16 -0.04 7.15 7.00 1dkuB1 TYR 59 HE2 0.05 0.01 -0.16 -0.04 6.85 6.71 1dkuB1 ILE 60 H 0.11 0.64 0.36 -0.55 8.25 8.81 1dkuB1 ILE 60 HA 0.20 0.22 1.09 -0.75 4.18 4.94 1dkuB1 ILE 60 HB 0.08 -0.05 0.06 -0.04 1.89 1.93 1dkuB1 ILE 60 HG12 0.10 0.02 -0.18 -0.04 1.49 1.39 1dkuB1 ILE 60 HG13 0.09 -0.01 -0.36 -0.04 1.21 0.89 1dkuB1 ILE 60 HG23 0.08 -0.02 -0.26 -0.04 0.93 0.70 1dkuB1 ILE 60 HD13 0.00 0.01 -0.20 -0.04 0.88 0.65 1dkuB1 ILE 61 H 0.11 0.71 0.35 -0.55 8.25 8.87 1dkuB1 ILE 61 HA 0.08 0.28 1.08 -0.75 4.18 4.87 1dkuB1 ILE 61 HB 0.05 -0.04 0.20 -0.04 1.89 2.06 1dkuB1 ILE 61 HG12 0.07 0.01 -0.11 -0.04 1.49 1.42 1dkuB1 ILE 61 HG13 0.09 0.01 -0.32 -0.04 1.21 0.95 1dkuB1 ILE 61 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.76 1dkuB1 ILE 61 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.76 1dkuB1 GLN 62 H 0.06 0.74 0.28 -0.55 8.47 9.01 1dkuB1 GLN 62 HA -0.01 -0.06 0.67 -0.75 4.36 4.20 1dkuB1 GLN 62 HB2 0.04 0.02 -0.18 -0.04 2.15 1.98 1dkuB1 GLN 62 HB3 0.06 0.05 -0.04 -0.04 2.02 2.04 1dkuB1 GLN 62 HG2 0.05 0.05 -0.17 -0.04 2.40 2.29 1dkuB1 GLN 62 HG3 -0.04 0.18 -0.33 -0.04 2.39 2.16 1dkuB1 GLN 62 HE21 0.13 -0.12 0.08 -0.04 6.97 7.02 1dkuB1 GLN 62 HE22 0.11 0.36 0.09 -0.04 7.69 8.20 1dkuB1 SER 63 H -0.05 0.08 0.18 -0.55 8.46 8.12 1dkuB1 SER 63 HA 0.05 0.06 0.87 -0.75 4.49 4.72 1dkuB1 SER 63 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.02 1dkuB1 SER 63 HB3 0.11 -0.03 0.02 -0.04 3.93 3.99 1dkuB1 THR 64 H -0.04 0.66 0.24 -0.55 8.28 8.59 1dkuB1 THR 64 HA 0.04 0.24 0.91 -0.75 4.39 4.83 1dkuB1 THR 64 HB -0.19 -0.01 0.17 -0.04 4.32 4.24 1dkuB1 THR 64 HG23 -0.14 0.04 -0.20 -0.04 1.22 0.88 1dkuB1 SER 65 H 0.10 0.35 -0.51 -0.55 8.46 7.85 1dkuB1 SER 65 HA 0.22 0.06 0.73 -0.75 4.49 4.74 1dkuB1 SER 65 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 1dkuB1 SER 65 HB3 0.09 -0.05 -0.09 -0.04 3.93 3.84 1dkuB1 ASP 66 H 0.03 0.13 0.10 -0.55 8.40 8.11 1dkuB1 ASP 66 HA -0.00 -0.34 0.39 -0.75 4.63 3.93 1dkuB1 ASP 66 HB2 -0.02 -0.06 0.17 -0.04 2.71 2.76 1dkuB1 ASP 66 HB3 -0.00 0.14 0.16 -0.04 2.70 2.95 1dkuB1 PRO 67 HA -0.05 -0.05 0.42 -0.51 4.44 4.25 1dkuB1 PRO 67 HB2 -0.10 -0.08 0.06 -0.04 2.28 2.11 1dkuB1 PRO 67 HB3 -0.07 0.10 0.12 -0.04 2.02 2.13 1dkuB1 PRO 67 HG2 -0.37 -0.10 0.23 -0.04 2.03 1.75 1dkuB1 PRO 67 HG3 -0.14 0.11 0.13 -0.04 2.03 2.08 1dkuB1 PRO 67 HD2 -0.24 0.18 0.51 -0.04 3.68 4.08 1dkuB1 PRO 67 HD3 -0.06 0.13 0.05 -0.04 3.65 3.73 1dkuB1 VAL 68 H -0.05 0.10 -0.01 -0.55 8.24 7.73 1dkuB1 VAL 68 HA 0.03 0.25 0.04 -0.75 4.13 3.70 1dkuB1 VAL 68 HB -0.09 0.11 -0.08 -0.04 2.12 2.02 1dkuB1 VAL 68 HG13 -0.19 -0.02 0.07 -0.04 0.97 0.79 1dkuB1 VAL 68 HG23 -0.22 -0.01 -0.11 -0.04 0.95 0.56 1dkuB1 ASN 69 H -0.01 0.10 -0.10 -0.55 8.53 7.98 1dkuB1 ASN 69 HA 0.08 0.08 0.29 -0.75 4.76 4.45 1dkuB1 ASN 69 HB2 0.02 0.03 0.04 -0.04 2.88 2.92 1dkuB1 ASN 69 HB3 0.04 0.08 0.06 -0.04 2.79 2.93 1dkuB1 ASN 69 HD21 0.11 0.01 0.01 -0.04 7.03 7.12 1dkuB1 ASN 69 HD22 0.04 0.05 0.01 -0.04 7.74 7.81 1dkuB1 GLU 70 H -0.09 0.22 -0.31 -0.55 8.60 7.87 1dkuB1 GLU 70 HA -0.03 0.11 0.52 -0.75 4.29 4.14 1dkuB1 GLU 70 HB2 -0.30 0.14 0.14 -0.04 2.09 2.03 1dkuB1 GLU 70 HB3 -0.11 0.02 0.02 -0.04 1.99 1.88 1dkuB1 GLU 70 HG2 -0.07 -0.14 0.01 -0.04 2.34 2.09 1dkuB1 GLU 70 HG3 -0.10 0.04 0.05 -0.04 2.34 2.29 1dkuB1 HIS 71 H -0.16 0.47 -0.01 -0.55 8.41 8.16 1dkuB1 HIS 71 HA 0.02 -0.00 0.44 -0.75 4.63 4.33 1dkuB1 HIS 71 HB2 -0.01 0.07 0.12 -0.04 3.26 3.41 1dkuB1 HIS 71 HB3 0.01 -0.00 0.08 -0.04 3.20 3.24 1dkuB1 HIS 71 HD2 0.02 -0.10 -0.02 -0.04 6.97 6.81 1dkuB1 HIS 71 HE1 0.00 0.25 -0.12 -0.04 7.75 7.83 1dkuB1 ILE 72 H 0.06 0.51 -0.20 -0.55 8.25 8.08 1dkuB1 ILE 72 HA 0.10 0.04 0.38 -0.75 4.18 3.94 1dkuB1 ILE 72 HB 0.07 0.04 0.10 -0.04 1.89 2.06 1dkuB1 ILE 72 HG12 -0.30 -0.01 0.00 -0.04 1.49 1.15 1dkuB1 ILE 72 HG13 -0.07 0.08 0.03 -0.04 1.21 1.21 1dkuB1 ILE 72 HG23 0.20 0.00 -0.16 -0.04 0.93 0.93 1dkuB1 ILE 72 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.75 1dkuB1 MET 73 H 0.06 0.41 -0.20 -0.55 8.47 8.19 1dkuB1 MET 73 HA 0.06 0.03 0.39 -0.75 4.52 4.25 1dkuB1 MET 73 HB2 0.03 0.11 0.23 -0.04 2.15 2.48 1dkuB1 MET 73 HB3 0.03 -0.03 0.05 -0.04 2.03 2.04 1dkuB1 MET 73 HG2 0.04 0.10 0.12 -0.04 2.63 2.85 1dkuB1 MET 73 HG3 0.03 -0.01 0.06 -0.04 2.56 2.59 1dkuB1 MET 73 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 1dkuB1 GLU 74 H 0.06 0.61 -0.04 -0.55 8.60 8.69 1dkuB1 GLU 74 HA 0.04 0.04 0.39 -0.75 4.29 4.01 1dkuB1 GLU 74 HB2 0.05 -0.01 0.08 -0.04 2.09 2.16 1dkuB1 GLU 74 HB3 0.05 0.02 0.09 -0.04 1.99 2.11 1dkuB1 GLU 74 HG2 0.11 0.20 0.18 -0.04 2.34 2.79 1dkuB1 GLU 74 HG3 0.10 0.02 -0.02 -0.04 2.34 2.39 1dkuB1 LEU 75 H 0.09 0.41 -0.47 -0.55 8.37 7.85 1dkuB1 LEU 75 HA 0.06 -0.01 0.32 -0.75 4.35 3.96 1dkuB1 LEU 75 HB2 0.10 -0.03 0.04 -0.04 1.64 1.70 1dkuB1 LEU 75 HB3 0.14 0.17 0.16 -0.04 1.64 2.07 1dkuB1 LEU 75 HG 0.10 0.03 -0.36 -0.04 1.64 1.36 1dkuB1 LEU 75 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 1dkuB1 LEU 75 HD23 0.24 -0.01 -0.09 -0.04 0.89 0.98 1dkuB1 LEU 76 H 0.08 0.57 -0.00 -0.55 8.37 8.47 1dkuB1 LEU 76 HA 0.03 0.04 0.42 -0.75 4.35 4.08 1dkuB1 LEU 76 HB2 0.05 0.04 0.14 -0.04 1.64 1.83 1dkuB1 LEU 76 HB3 0.02 0.01 0.00 -0.04 1.64 1.63 1dkuB1 LEU 76 HG 0.13 0.22 0.05 -0.04 1.64 1.99 1dkuB1 LEU 76 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 1dkuB1 LEU 76 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1dkuB1 ILE 77 H 0.03 0.65 -0.16 -0.55 8.25 8.22 1dkuB1 ILE 77 HA 0.01 0.04 0.37 -0.75 4.18 3.84 1dkuB1 ILE 77 HB 0.02 0.05 0.11 -0.04 1.89 2.04 1dkuB1 ILE 77 HG12 0.02 -0.02 0.02 -0.04 1.49 1.47 1dkuB1 ILE 77 HG13 0.03 0.07 0.07 -0.04 1.21 1.33 1dkuB1 ILE 77 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.82 1dkuB1 ILE 77 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.82 1dkuB1 MET 78 H 0.01 0.49 -0.28 -0.55 8.47 8.14 1dkuB1 MET 78 HA -0.05 -0.02 0.28 -0.75 4.52 3.98 1dkuB1 MET 78 HB2 -0.03 -0.00 0.06 -0.04 2.15 2.14 1dkuB1 MET 78 HB3 -0.01 0.13 0.12 -0.04 2.03 2.23 1dkuB1 MET 78 HG2 -0.06 -0.05 -0.15 -0.04 2.63 2.33 1dkuB1 MET 78 HG3 -0.11 0.01 -0.34 -0.04 2.56 2.08 1dkuB1 MET 78 HE3 -0.50 0.00 -0.16 -0.04 2.10 1.40 1dkuB1 VAL 79 H -0.00 0.57 -0.16 -0.55 8.24 8.09 1dkuB1 VAL 79 HA -0.03 -0.03 0.33 -0.75 4.13 3.65 1dkuB1 VAL 79 HB -0.00 0.13 0.10 -0.04 2.12 2.30 1dkuB1 VAL 79 HG13 -0.01 0.04 -0.42 -0.04 0.97 0.54 1dkuB1 VAL 79 HG23 0.01 0.03 -0.06 -0.04 0.95 0.88 1dkuB1 ASP 80 H -0.01 0.48 -0.25 -0.55 8.40 8.07 1dkuB1 ASP 80 HA -0.01 0.16 0.39 -0.75 4.63 4.41 1dkuB1 ASP 80 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 1dkuB1 ASP 80 HB3 -0.01 0.10 0.14 -0.04 2.70 2.89 1dkuB1 ALA 81 H -0.03 0.46 -0.15 -0.55 8.40 8.14 1dkuB1 ALA 81 HA -0.02 -0.00 0.42 -0.75 4.34 3.99 1dkuB1 ALA 81 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1dkuB1 LEU 82 H -0.06 0.59 -0.15 -0.55 8.37 8.20 1dkuB1 LEU 82 HA -0.05 -0.02 0.27 -0.75 4.35 3.79 1dkuB1 LEU 82 HB2 -0.05 0.14 0.08 -0.04 1.64 1.77 1dkuB1 LEU 82 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.50 1dkuB1 LEU 82 HG -0.16 0.17 -0.01 -0.04 1.64 1.60 1dkuB1 LEU 82 HD13 -0.11 -0.03 -0.13 -0.04 0.93 0.63 1dkuB1 LEU 82 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.50 1dkuB1 LYS 83 H -0.02 0.61 -0.12 -0.55 8.42 8.33 1dkuB1 LYS 83 HA -0.01 0.05 0.40 -0.75 4.32 4.01 1dkuB1 LYS 83 HB2 -0.01 0.10 0.17 -0.04 1.87 2.08 1dkuB1 LYS 83 HB3 -0.01 0.04 0.21 -0.04 1.79 1.99 1dkuB1 LYS 83 HG2 -0.01 -0.08 -0.08 -0.04 1.46 1.26 1dkuB1 LYS 83 HG3 -0.01 0.00 0.08 -0.04 1.46 1.50 1dkuB1 LYS 83 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.58 1dkuB1 LYS 83 HD3 -0.01 0.17 0.08 -0.04 1.68 1.88 1dkuB1 LYS 83 HE2 -0.01 0.05 0.07 -0.04 2.99 3.06 1dkuB1 LYS 83 HE3 -0.01 -0.09 -0.03 -0.04 2.99 2.83 1dkuB1 ARG 84 H -0.01 0.57 -0.10 -0.55 8.46 8.37 1dkuB1 ARG 84 HA -0.00 0.05 0.42 -0.75 4.34 4.05 1dkuB1 ARG 84 HB2 -0.01 0.09 0.12 -0.04 1.90 2.06 1dkuB1 ARG 84 HB3 -0.00 -0.09 0.12 -0.04 1.80 1.79 1dkuB1 ARG 84 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.61 1dkuB1 ARG 84 HG3 -0.01 0.16 0.12 -0.04 1.67 1.90 1dkuB1 ARG 84 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1dkuB1 ARG 84 HD3 -0.00 -0.07 0.02 -0.04 3.22 3.13 1dkuB1 ALA 85 H -0.01 0.32 -0.50 -0.55 8.40 7.66 1dkuB1 ALA 85 HA -0.00 0.08 0.75 -0.75 4.34 4.41 1dkuB1 ALA 85 HB3 -0.01 -0.04 0.09 -0.04 1.41 1.41 1dkuB1 SER 86 H -0.00 0.40 -0.40 -0.55 8.46 7.90 1dkuB1 SER 86 HA 0.00 0.18 0.35 -0.75 4.49 4.28 1dkuB1 SER 86 HB2 0.01 0.12 0.04 -0.04 3.95 4.07 1dkuB1 SER 86 HB3 0.01 -0.10 0.25 -0.04 3.93 4.05 1dkuB1 ALA 87 H 0.00 0.47 -0.06 -0.55 8.40 8.26 1dkuB1 ALA 87 HA 0.03 0.11 0.49 -0.75 4.34 4.22 1dkuB1 ALA 87 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 1dkuB1 LYS 88 H 0.03 0.61 0.26 -0.55 8.42 8.76 1dkuB1 LYS 88 HA 0.01 0.07 0.55 -0.75 4.32 4.20 1dkuB1 LYS 88 HB2 0.03 -0.00 -0.16 -0.04 1.87 1.70 1dkuB1 LYS 88 HB3 0.03 -0.04 -0.20 -0.04 1.79 1.54 1dkuB1 LYS 88 HG2 0.01 -0.05 -0.15 -0.04 1.46 1.23 1dkuB1 LYS 88 HG3 0.01 -0.03 0.07 -0.04 1.46 1.46 1dkuB1 LYS 88 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 1dkuB1 LYS 88 HD3 0.02 0.14 0.03 -0.04 1.68 1.84 1dkuB1 LYS 88 HE2 0.04 0.09 -0.05 -0.04 2.99 3.03 1dkuB1 LYS 88 HE3 0.02 -0.05 -0.10 -0.04 2.99 2.82 1dkuB1 THR 89 H 0.00 0.31 0.26 -0.55 8.28 8.30 1dkuB1 THR 89 HA -0.02 0.21 0.65 -0.75 4.39 4.48 1dkuB1 THR 89 HB -0.05 -0.06 0.03 -0.04 4.32 4.20 1dkuB1 THR 89 HG23 0.00 0.02 -0.20 -0.04 1.22 1.00 1dkuB1 ILE 90 H -0.05 0.21 0.08 -0.55 8.25 7.94 1dkuB1 ILE 90 HA -0.06 0.18 0.91 -0.75 4.18 4.45 1dkuB1 ILE 90 HB -0.03 0.02 0.19 -0.04 1.89 2.03 1dkuB1 ILE 90 HG12 -0.02 0.02 -0.24 -0.04 1.49 1.21 1dkuB1 ILE 90 HG13 -0.02 -0.01 -0.51 -0.04 1.21 0.64 1dkuB1 ILE 90 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1dkuB1 ILE 90 HD13 -0.02 0.05 -0.16 -0.04 0.88 0.71 1dkuB1 ASN 91 H -0.24 0.95 0.27 -0.55 8.53 8.96 1dkuB1 ASN 91 HA -0.08 0.08 0.92 -0.75 4.76 4.92 1dkuB1 ASN 91 HB2 -0.86 -0.00 0.14 -0.04 2.88 2.12 1dkuB1 ASN 91 HB3 -0.12 -0.02 -0.11 -0.04 2.79 2.49 1dkuB1 ASN 91 HD21 -0.33 -0.04 -0.20 -0.04 7.03 6.42 1dkuB1 ASN 91 HD22 -1.30 0.16 -0.28 -0.04 7.74 6.28 1dkuB1 ILE 92 H -0.00 0.70 0.38 -0.55 8.25 8.78 1dkuB1 ILE 92 HA 0.06 0.12 0.80 -0.75 4.18 4.41 1dkuB1 ILE 92 HB 0.04 -0.08 0.18 -0.04 1.89 1.98 1dkuB1 ILE 92 HG12 0.00 0.16 0.17 -0.04 1.49 1.78 1dkuB1 ILE 92 HG13 0.03 -0.03 -0.01 -0.04 1.21 1.15 1dkuB1 ILE 92 HG23 0.09 -0.01 -0.14 -0.04 0.93 0.83 1dkuB1 ILE 92 HD13 0.02 -0.00 -0.21 -0.04 0.88 0.65 1dkuB1 VAL 93 H 0.10 0.80 0.41 -0.55 8.24 9.00 1dkuB1 VAL 93 HA 0.09 0.14 0.90 -0.75 4.13 4.51 1dkuB1 VAL 93 HB 0.09 -0.08 0.22 -0.04 2.12 2.32 1dkuB1 VAL 93 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 1dkuB1 VAL 93 HG23 0.17 0.03 -0.14 -0.04 0.95 0.97 1dkuB1 ILE 94 H 0.09 0.79 0.27 -0.55 8.25 8.85 1dkuB1 ILE 94 HA 0.09 0.37 0.98 -0.75 4.18 4.87 1dkuB1 ILE 94 HB 0.17 -0.05 0.15 -0.04 1.89 2.12 1dkuB1 ILE 94 HG12 0.12 0.14 -0.16 -0.04 1.49 1.55 1dkuB1 ILE 94 HG13 0.12 0.01 -0.31 -0.04 1.21 0.99 1dkuB1 ILE 94 HG23 0.06 -0.03 -0.18 -0.04 0.93 0.74 1dkuB1 ILE 94 HD13 0.26 -0.02 -0.08 -0.04 0.88 1.00 1dkuB1 PRO 95 HA 0.14 0.05 0.38 -0.51 4.44 4.50 1dkuB1 PRO 95 HB2 0.12 0.15 0.06 -0.04 2.28 2.58 1dkuB1 PRO 95 HB3 0.10 -0.04 0.04 -0.04 2.02 2.08 1dkuB1 PRO 95 HG2 0.06 0.03 -0.06 -0.04 2.03 2.02 1dkuB1 PRO 95 HG3 0.07 0.04 -0.12 -0.04 2.03 1.98 1dkuB1 PRO 95 HD2 0.07 -0.00 -0.13 -0.04 3.68 3.58 1dkuB1 PRO 95 HD3 0.07 0.35 -0.16 -0.04 3.65 3.87 1dkuB1 TYR 96 H 0.15 0.15 -0.07 -0.55 8.29 7.96 1dkuB1 TYR 96 HA -0.16 0.23 0.71 -0.75 4.56 4.59 1dkuB1 TYR 96 HB2 0.01 0.08 -0.23 -0.04 3.06 2.88 1dkuB1 TYR 96 HB3 -0.03 -0.06 -0.04 -0.04 2.98 2.81 1dkuB1 TYR 96 HD2 -0.67 0.02 -0.26 -0.04 7.15 6.20 1dkuB1 TYR 96 HE2 -0.14 -0.02 -0.09 -0.04 6.85 6.56 1dkuB1 TYR 97 H -0.37 0.24 -0.01 -0.55 8.29 7.60 1dkuB1 TYR 97 HA -0.27 0.12 0.68 -0.75 4.56 4.34 1dkuB1 TYR 97 HB2 -0.09 0.07 -0.01 -0.04 3.06 2.99 1dkuB1 TYR 97 HB3 -0.20 -0.10 0.18 -0.04 2.98 2.81 1dkuB1 TYR 97 HD2 0.03 -0.06 -0.16 -0.04 7.15 6.91 1dkuB1 TYR 97 HE2 0.41 -0.00 -0.08 -0.04 6.85 7.13 1dkuB1 GLY 98 H -0.45 0.18 0.19 -0.55 8.43 7.81 1dkuB1 GLY 98 HA2 -0.41 -0.06 0.48 -0.51 4.01 3.51 1dkuB1 GLY 98 HA3 -0.31 0.25 0.43 -0.51 4.01 3.87 1dkuB1 TYR 99 H -0.27 0.11 0.18 -0.55 8.29 7.76 1dkuB1 TYR 99 HA -0.01 -0.03 0.33 -0.75 4.56 4.09 1dkuB1 TYR 99 HB2 -0.10 0.36 -0.21 -0.04 3.06 3.06 1dkuB1 TYR 99 HB3 0.04 -0.09 -0.01 -0.04 2.98 2.87 1dkuB1 TYR 99 HD2 -0.11 0.02 -0.09 -0.04 7.15 6.93 1dkuB1 TYR 99 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.73 1dkuB1 ALA 100 H 0.03 0.29 -0.42 -0.55 8.40 7.75 1dkuB1 ALA 100 HA 0.17 0.12 0.25 -0.75 4.34 4.12 1dkuB1 ALA 100 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1dkuB1 ARG 101 H -0.05 -0.01 -0.32 -0.55 8.46 7.52 1dkuB1 ARG 101 HA -0.30 0.12 0.43 -0.75 4.34 3.83 1dkuB1 ARG 101 HB2 -0.09 -0.05 0.04 -0.04 1.90 1.75 1dkuB1 ARG 101 HB3 -0.13 0.06 0.03 -0.04 1.80 1.73 1dkuB1 ARG 101 HG2 -0.81 0.06 0.03 -0.04 1.67 0.91 1dkuB1 ARG 101 HG3 -0.43 -0.07 -0.00 -0.04 1.67 1.13 1dkuB1 ARG 101 HD2 -0.09 0.04 0.01 -0.04 3.22 3.14 1dkuB1 ARG 101 HD3 -0.12 -0.02 0.01 -0.04 3.22 3.06 1dkuB1 GLN 102 H 0.11 0.28 -0.39 -0.55 8.47 7.93 1dkuB1 GLN 102 HA 0.08 0.17 0.80 -0.75 4.36 4.66 1dkuB1 GLN 102 HB2 0.12 -0.01 0.10 -0.04 2.15 2.32 1dkuB1 GLN 102 HB3 0.15 -0.07 0.25 -0.04 2.02 2.31 1dkuB1 GLN 102 HG2 0.05 -0.07 0.05 -0.04 2.40 2.39 1dkuB1 GLN 102 HG3 0.06 -0.04 0.08 -0.04 2.39 2.45 1dkuB1 GLN 102 HE21 0.04 -0.15 0.17 -0.04 6.97 6.98 1dkuB1 GLN 102 HE22 0.04 0.42 0.19 -0.04 7.69 8.30 1dkuB1 ASP 103 H 0.13 0.40 -0.16 -0.55 8.40 8.22 1dkuB1 ASP 103 HA 0.29 0.08 0.85 -0.75 4.63 5.09 1dkuB1 ASP 103 HB2 0.17 -0.03 0.11 -0.04 2.71 2.92 1dkuB1 ASP 103 HB3 0.16 0.15 -0.00 -0.04 2.70 2.97 1dkuB1 ARG 104 H 0.10 0.21 0.01 -0.55 8.46 8.22 1dkuB1 ARG 104 HA 0.06 0.06 0.07 -0.75 4.34 3.77 1dkuB1 ARG 104 HB2 0.06 0.02 0.07 -0.04 1.90 2.01 1dkuB1 ARG 104 HB3 0.10 0.14 0.31 -0.04 1.80 2.31 1dkuB1 ARG 104 HG2 0.09 0.05 -0.13 -0.04 1.67 1.63 1dkuB1 ARG 104 HG3 0.11 -0.25 -0.68 -0.04 1.67 0.81 1dkuB1 ARG 104 HD2 0.06 -0.01 -0.46 -0.04 3.22 2.77 1dkuB1 ARG 104 HD3 0.06 0.07 -0.13 -0.04 3.22 3.17 1dkuB1 LYS 105 H 0.03 0.19 0.03 -0.55 8.42 8.12 1dkuB1 LYS 105 HA 0.02 0.11 0.86 -0.75 4.32 4.56 1dkuB1 LYS 105 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 1dkuB1 LYS 105 HB3 0.01 0.11 0.05 -0.04 1.79 1.92 1dkuB1 LYS 105 HG2 0.00 0.11 0.04 -0.04 1.46 1.57 1dkuB1 LYS 105 HG3 -0.00 -0.08 -0.12 -0.04 1.46 1.22 1dkuB1 LYS 105 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 1dkuB1 LYS 105 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1dkuB1 LYS 105 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 1dkuB1 LYS 105 HE3 -0.00 -0.00 0.09 -0.04 2.99 3.03 1dkuB1 ALA 106 H 0.03 0.22 0.12 -0.55 8.40 8.23 1dkuB1 ALA 106 HA 0.03 0.10 0.56 -0.75 4.34 4.28 1dkuB1 ALA 106 HB3 0.04 -0.01 0.08 -0.04 1.41 1.47 1dkuB1 ARG 107 H 0.02 0.12 0.04 -0.55 8.46 8.09 1dkuB1 ARG 107 HA 0.01 0.20 0.69 -0.75 4.34 4.49 1dkuB1 ARG 107 HB2 0.02 0.02 -0.06 -0.04 1.90 1.83 1dkuB1 ARG 107 HB3 0.01 -0.06 0.13 -0.04 1.80 1.84 1dkuB1 ARG 107 HG2 0.02 -0.11 -0.33 -0.04 1.67 1.20 1dkuB1 ARG 107 HG3 0.02 0.00 -0.05 -0.04 1.67 1.60 1dkuB1 ARG 107 HD2 0.01 -0.04 0.04 -0.04 3.22 3.20 1dkuB1 ARG 107 HD3 0.02 0.30 0.18 -0.04 3.22 3.67 1dkuB1 SER 108 H 0.01 0.13 0.11 -0.55 8.46 8.17 1dkuB1 SER 108 HA 0.01 0.08 0.36 -0.75 4.49 4.17 1dkuB1 SER 108 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 1dkuB1 SER 108 HB3 0.00 0.03 0.09 -0.04 3.93 4.02 1dkuB1 ARG 109 H 0.00 0.13 0.18 -0.55 8.46 8.22 1dkuB1 ARG 109 HA -0.00 0.04 0.31 -0.75 4.34 3.93 1dkuB1 ARG 109 HB2 0.00 0.14 -0.11 -0.04 1.90 1.89 1dkuB1 ARG 109 HB3 -0.00 0.01 0.13 -0.04 1.80 1.89 1dkuB1 ARG 109 HG2 -0.00 0.04 0.02 -0.04 1.67 1.68 1dkuB1 ARG 109 HG3 0.00 -0.19 -0.23 -0.04 1.67 1.21 1dkuB1 ARG 109 HD2 0.00 0.03 -0.09 -0.04 3.22 3.12 1dkuB1 ARG 109 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 1dkuB1 GLU 110 H 0.00 0.11 -0.24 -0.55 8.60 7.93 1dkuB1 GLU 110 HA 0.01 0.14 0.63 -0.75 4.29 4.32 1dkuB1 GLU 110 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 1dkuB1 GLU 110 HB3 0.02 0.15 0.11 -0.04 1.99 2.23 1dkuB1 GLU 110 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 1dkuB1 GLU 110 HG3 0.01 0.08 -0.13 -0.04 2.34 2.27 1dkuB1 PRO 111 HA -0.03 0.16 0.61 -0.51 4.44 4.67 1dkuB1 PRO 111 HB2 -0.05 -0.05 0.01 -0.04 2.28 2.16 1dkuB1 PRO 111 HB3 -0.03 0.10 0.08 -0.04 2.02 2.13 1dkuB1 PRO 111 HG2 -0.01 -0.10 0.07 -0.04 2.03 1.95 1dkuB1 PRO 111 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1dkuB1 PRO 111 HD2 0.01 0.04 0.28 -0.04 3.68 3.97 1dkuB1 PRO 111 HD3 -0.00 0.24 0.18 -0.04 3.65 4.03 1dkuB1 ILE 112 H -0.05 0.23 -0.06 -0.55 8.25 7.83 1dkuB1 ILE 112 HA 0.02 0.17 0.54 -0.75 4.18 4.16 1dkuB1 ILE 112 HB -0.11 0.01 0.14 -0.04 1.89 1.88 1dkuB1 ILE 112 HG12 0.00 -0.01 -0.43 -0.04 1.49 1.01 1dkuB1 ILE 112 HG13 -0.03 0.03 -0.30 -0.04 1.21 0.87 1dkuB1 ILE 112 HG23 -0.04 -0.05 -0.22 -0.04 0.93 0.57 1dkuB1 ILE 112 HD13 -0.05 0.03 -0.09 -0.04 0.88 0.73 1dkuB1 THR 113 H 0.01 0.25 -0.18 -0.55 8.28 7.81 1dkuB1 THR 113 HA -0.09 0.03 0.44 -0.75 4.39 4.02 1dkuB1 THR 113 HB -0.01 0.04 0.11 -0.04 4.32 4.42 1dkuB1 THR 113 HG23 -0.79 0.00 -0.01 -0.04 1.22 0.38 1dkuB1 ALA 114 H 0.18 0.61 -0.00 -0.55 8.40 8.63 1dkuB1 ALA 114 HA 0.44 0.04 0.34 -0.75 4.34 4.40 1dkuB1 ALA 114 HB3 0.40 0.04 -0.03 -0.04 1.41 1.77 1dkuB1 LYS 115 H 0.02 0.20 -0.39 -0.55 8.42 7.69 1dkuB1 LYS 115 HA -0.15 0.13 0.49 -0.75 4.32 4.03 1dkuB1 LYS 115 HB2 -1.11 -0.02 0.05 -0.04 1.87 0.75 1dkuB1 LYS 115 HB3 -0.31 0.13 0.13 -0.04 1.79 1.71 1dkuB1 LYS 115 HG2 -0.42 -0.00 -0.01 -0.04 1.46 0.98 1dkuB1 LYS 115 HG3 -0.27 -0.02 -0.21 -0.04 1.46 0.92 1dkuB1 LYS 115 HD2 -0.39 -0.05 0.18 -0.04 1.69 1.39 1dkuB1 LYS 115 HD3 -0.83 0.00 0.06 -0.04 1.68 0.88 1dkuB1 LYS 115 HE2 -0.20 -0.11 0.02 -0.04 2.99 2.65 1dkuB1 LYS 115 HE3 -0.18 0.38 0.11 -0.04 2.99 3.25 1dkuB1 LEU 116 H -0.06 0.31 -0.01 -0.55 8.37 8.07 1dkuB1 LEU 116 HA -0.09 0.07 0.43 -0.75 4.35 4.01 1dkuB1 LEU 116 HB2 -0.08 -0.01 0.07 -0.04 1.64 1.59 1dkuB1 LEU 116 HB3 -0.07 0.01 0.15 -0.04 1.64 1.70 1dkuB1 LEU 116 HG -0.04 0.00 -0.30 -0.04 1.64 1.26 1dkuB1 LEU 116 HD13 -0.06 0.00 0.01 -0.04 0.93 0.85 1dkuB1 LEU 116 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1dkuB1 PHE 117 H 0.13 0.63 -0.15 -0.55 8.34 8.40 1dkuB1 PHE 117 HA -0.07 -0.01 0.38 -0.75 4.62 4.17 1dkuB1 PHE 117 HB2 -0.06 -0.04 0.06 -0.04 3.15 3.07 1dkuB1 PHE 117 HB3 0.03 0.14 0.11 -0.04 3.06 3.30 1dkuB1 PHE 117 HD2 -0.25 0.02 -0.04 -0.04 7.28 6.96 1dkuB1 PHE 117 HE2 -0.20 0.01 -0.05 -0.04 7.38 7.10 1dkuB1 PHE 117 HZ -0.07 0.02 -0.07 -0.04 7.32 7.17 1dkuB1 ALA 118 H 0.01 0.40 -0.28 -0.55 8.40 7.99 1dkuB1 ALA 118 HA -0.58 -0.04 0.30 -0.75 4.34 3.26 1dkuB1 ALA 118 HB3 -0.68 0.07 0.06 -0.04 1.41 0.82 1dkuB1 ASN 119 H -0.19 0.56 -0.10 -0.55 8.53 8.25 1dkuB1 ASN 119 HA -0.15 0.03 0.38 -0.75 4.76 4.26 1dkuB1 ASN 119 HB2 -0.11 0.04 0.18 -0.04 2.88 2.95 1dkuB1 ASN 119 HB3 -0.09 -0.05 0.03 -0.04 2.79 2.64 1dkuB1 ASN 119 HD21 -0.13 -0.03 -0.04 -0.04 7.03 6.80 1dkuB1 ASN 119 HD22 -0.11 -0.07 -0.03 -0.04 7.74 7.49 1dkuB1 LEU 120 H -0.15 0.59 -0.17 -0.55 8.37 8.10 1dkuB1 LEU 120 HA -0.07 0.01 0.40 -0.75 4.35 3.93 1dkuB1 LEU 120 HB2 -0.12 0.10 0.20 -0.04 1.64 1.77 1dkuB1 LEU 120 HB3 -0.04 -0.07 0.03 -0.04 1.64 1.51 1dkuB1 LEU 120 HG -0.04 0.29 -0.02 -0.04 1.64 1.83 1dkuB1 LEU 120 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.83 1dkuB1 LEU 120 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 1dkuB1 LEU 121 H -0.34 0.65 -0.04 -0.55 8.37 8.08 1dkuB1 LEU 121 HA -0.13 -0.02 0.33 -0.75 4.35 3.77 1dkuB1 LEU 121 HB2 -0.63 0.04 0.08 -0.04 1.64 1.09 1dkuB1 LEU 121 HB3 -0.07 0.11 0.07 -0.04 1.64 1.70 1dkuB1 LEU 121 HG -0.00 -0.00 -0.08 -0.04 1.64 1.52 1dkuB1 LEU 121 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.79 1dkuB1 LEU 121 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.72 1dkuB1 GLU 122 H -0.09 0.49 -0.17 -0.55 8.60 8.28 1dkuB1 GLU 122 HA 0.01 0.09 0.48 -0.75 4.29 4.12 1dkuB1 GLU 122 HB2 -0.04 0.08 0.10 -0.04 2.09 2.19 1dkuB1 GLU 122 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 1dkuB1 GLU 122 HG2 0.12 0.01 -0.01 -0.04 2.34 2.42 1dkuB1 GLU 122 HG3 0.00 0.19 0.07 -0.04 2.34 2.56 1dkuB1 THR 123 H -0.06 0.44 -0.14 -0.55 8.28 7.98 1dkuB1 THR 123 HA -0.02 0.02 0.42 -0.75 4.39 4.06 1dkuB1 THR 123 HB -0.04 0.11 0.21 -0.04 4.32 4.55 1dkuB1 THR 123 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.03 1dkuB1 ALA 124 H -0.04 0.51 -0.11 -0.55 8.40 8.21 1dkuB1 ALA 124 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 1dkuB1 ALA 124 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1dkuB1 GLY 125 H -0.02 0.17 -0.37 -0.55 8.43 7.67 1dkuB1 GLY 125 HA2 -0.01 0.09 0.18 -0.51 4.01 3.76 1dkuB1 GLY 125 HA3 -0.01 0.15 0.93 -0.51 4.01 4.57 1dkuB1 ALA 126 H -0.00 0.38 0.21 -0.55 8.40 8.43 1dkuB1 ALA 126 HA -0.01 0.05 0.50 -0.75 4.34 4.12 1dkuB1 ALA 126 HB3 0.02 -0.04 -0.02 -0.04 1.41 1.33 1dkuB1 THR 127 H -0.02 0.54 0.44 -0.55 8.28 8.70 1dkuB1 THR 127 HA 0.00 0.15 0.72 -0.75 4.39 4.51 1dkuB1 THR 127 HB -0.04 0.01 0.06 -0.04 4.32 4.31 1dkuB1 THR 127 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.14 1dkuB1 ARG 128 H -0.02 0.24 0.35 -0.55 8.46 8.47 1dkuB1 ARG 128 HA -0.02 0.25 0.51 -0.75 4.34 4.32 1dkuB1 ARG 128 HB2 -0.00 0.07 0.10 -0.04 1.90 2.03 1dkuB1 ARG 128 HB3 0.00 0.09 -0.19 -0.04 1.80 1.66 1dkuB1 ARG 128 HG2 -0.02 -0.09 -0.12 -0.04 1.67 1.40 1dkuB1 ARG 128 HG3 0.01 -0.06 -0.39 -0.04 1.67 1.20 1dkuB1 ARG 128 HD2 0.10 -0.03 -0.17 -0.04 3.22 3.09 1dkuB1 ARG 128 HD3 0.06 -0.01 -0.15 -0.04 3.22 3.07 1dkuB1 VAL 129 H -0.09 0.60 0.35 -0.55 8.24 8.55 1dkuB1 VAL 129 HA -0.03 0.30 1.03 -0.75 4.13 4.67 1dkuB1 VAL 129 HB -0.41 -0.03 0.05 -0.04 2.12 1.69 1dkuB1 VAL 129 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 1dkuB1 VAL 129 HG23 -0.26 -0.00 -0.20 -0.04 0.95 0.44 1dkuB1 ILE 130 H 0.04 0.69 0.35 -0.55 8.25 8.78 1dkuB1 ILE 130 HA 0.05 0.14 0.88 -0.75 4.18 4.50 1dkuB1 ILE 130 HB 0.09 -0.06 0.17 -0.04 1.89 2.05 1dkuB1 ILE 130 HG12 0.09 0.01 -0.05 -0.04 1.49 1.50 1dkuB1 ILE 130 HG13 0.10 -0.02 -0.37 -0.04 1.21 0.87 1dkuB1 ILE 130 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.85 1dkuB1 ILE 130 HD13 0.14 0.00 -0.20 -0.04 0.88 0.79 1dkuB1 ALA 131 H 0.07 0.75 0.31 -0.55 8.40 8.98 1dkuB1 ALA 131 HA 0.11 0.33 0.98 -0.75 4.34 5.01 1dkuB1 ALA 131 HB3 0.02 -0.02 -0.05 -0.04 1.41 1.32 1dkuB1 LEU 132 H 0.16 0.35 0.12 -0.55 8.37 8.45 1dkuB1 LEU 132 HA 0.19 0.22 0.99 -0.75 4.35 5.01 1dkuB1 LEU 132 HB2 0.11 -0.02 -0.14 -0.04 1.64 1.55 1dkuB1 LEU 132 HB3 0.21 0.22 0.19 -0.04 1.64 2.22 1dkuB1 LEU 132 HG 0.13 -0.03 -0.31 -0.04 1.64 1.38 1dkuB1 LEU 132 HD13 0.02 0.02 -0.29 -0.04 0.93 0.64 1dkuB1 LEU 132 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 1dkuB1 ASP 133 H 0.20 0.75 0.29 -0.55 8.40 9.09 1dkuB1 ASP 133 HA 0.29 0.03 0.40 -0.75 4.63 4.59 1dkuB1 ASP 133 HB2 0.13 0.06 -0.18 -0.04 2.71 2.68 1dkuB1 ASP 133 HB3 0.20 -0.03 0.20 -0.04 2.70 3.02 1dkuB1 LEU 134 H 0.46 0.09 -0.19 -0.55 8.37 8.19 1dkuB1 LEU 134 HA -0.03 0.05 0.46 -0.75 4.35 4.08 1dkuB1 LEU 134 HB2 -0.41 -0.01 -0.13 -0.04 1.64 1.06 1dkuB1 LEU 134 HB3 -0.29 -0.01 -0.05 -0.04 1.64 1.25 1dkuB1 LEU 134 HG -0.48 -0.03 -0.19 -0.04 1.64 0.89 1dkuB1 LEU 134 HD13 -0.59 0.01 -0.14 -0.04 0.93 0.18 1dkuB1 LEU 134 HD23 -0.37 0.02 -0.07 -0.04 0.89 0.43 1dkuB1 HIS 135 H 0.08 0.10 0.13 -0.55 8.41 8.18 1dkuB1 HIS 135 HA 0.07 0.02 0.32 -0.75 4.63 4.29 1dkuB1 HIS 135 HB2 0.04 -0.05 0.06 -0.04 3.26 3.27 1dkuB1 HIS 135 HB3 -0.01 0.04 -0.04 -0.04 3.20 3.14 1dkuB1 HIS 135 HD2 0.02 0.12 -0.18 -0.04 6.97 6.89 1dkuB1 HIS 135 HE1 0.05 -0.04 0.03 -0.04 7.75 7.75 1dkuB1 ALA 136 H -0.05 0.14 -0.27 -0.55 8.40 7.67 1dkuB1 ALA 136 HA -0.12 0.25 0.79 -0.75 4.34 4.51 1dkuB1 ALA 136 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 1dkuB1 PRO 137 HA -0.02 0.08 0.49 -0.51 4.44 4.47 1dkuB1 PRO 137 HB2 0.06 0.08 0.03 -0.04 2.28 2.41 1dkuB1 PRO 137 HB3 0.16 0.05 0.08 -0.04 2.02 2.26 1dkuB1 PRO 137 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1dkuB1 PRO 137 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1dkuB1 PRO 137 HD2 -0.04 0.11 0.23 -0.04 3.68 3.94 1dkuB1 PRO 137 HD3 0.01 0.20 0.07 -0.04 3.65 3.88 1dkuB1 GLN 138 H -0.10 0.13 -0.29 -0.55 8.47 7.66 1dkuB1 GLN 138 HA -0.08 0.12 0.34 -0.75 4.36 3.99 1dkuB1 GLN 138 HB2 -0.13 -0.02 -0.02 -0.04 2.15 1.94 1dkuB1 GLN 138 HB3 -0.09 0.08 0.02 -0.04 2.02 1.99 1dkuB1 GLN 138 HG2 -0.00 0.06 0.01 -0.04 2.40 2.43 1dkuB1 GLN 138 HG3 -0.02 0.04 0.02 -0.04 2.39 2.38 1dkuB1 GLN 138 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 1dkuB1 GLN 138 HE22 -0.01 0.05 0.00 -0.04 7.69 7.70 1dkuB1 ILE 139 H -0.33 0.37 -0.59 -0.55 8.25 7.15 1dkuB1 ILE 139 HA -1.39 0.09 0.35 -0.75 4.18 2.48 1dkuB1 ILE 139 HB -0.39 0.09 0.05 -0.04 1.89 1.60 1dkuB1 ILE 139 HG12 -0.66 0.02 -0.02 -0.04 1.49 0.80 1dkuB1 ILE 139 HG13 -0.40 -0.05 0.00 -0.04 1.21 0.72 1dkuB1 ILE 139 HG23 -0.37 0.00 -0.08 -0.04 0.93 0.44 1dkuB1 ILE 139 HD13 -0.16 -0.01 0.04 -0.04 0.88 0.71 1dkuB1 GLN 140 H -0.18 0.52 -0.34 -0.55 8.47 7.93 1dkuB1 GLN 140 HA -0.00 0.02 0.30 -0.75 4.36 3.92 1dkuB1 GLN 140 HB2 -0.08 -0.08 0.10 -0.04 2.15 2.06 1dkuB1 GLN 140 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1dkuB1 GLN 140 HG2 0.03 0.06 -0.04 -0.04 2.40 2.41 1dkuB1 GLN 140 HG3 -0.00 -0.02 0.00 -0.04 2.39 2.33 1dkuB1 GLN 140 HE21 0.05 -0.09 0.09 -0.04 6.97 6.97 1dkuB1 GLN 140 HE22 0.05 0.45 0.11 -0.04 7.69 8.26 1dkuB1 GLY 141 H -0.06 0.33 -0.39 -0.55 8.43 7.77 1dkuB1 GLY 141 HA2 0.10 0.17 0.48 -0.51 4.01 4.25 1dkuB1 GLY 141 HA3 0.08 -0.04 0.30 -0.51 4.01 3.83 1dkuB1 PHE 142 H 0.16 0.43 -0.52 -0.55 8.34 7.86 1dkuB1 PHE 142 HA -0.04 0.05 0.59 -0.75 4.62 4.47 1dkuB1 PHE 142 HB2 -0.03 0.21 0.09 -0.04 3.15 3.39 1dkuB1 PHE 142 HB3 -0.19 -0.07 0.06 -0.04 3.06 2.81 1dkuB1 PHE 142 HD2 0.01 0.07 -0.31 -0.04 7.28 7.00 1dkuB1 PHE 142 HE2 0.02 -0.06 -0.08 -0.04 7.38 7.22 1dkuB1 PHE 142 HZ 0.02 0.17 -0.01 -0.04 7.32 7.46 1dkuB1 PHE 143 H 0.36 0.26 -0.31 -0.55 8.34 8.11 1dkuB1 PHE 143 HA 0.06 0.10 0.77 -0.75 4.62 4.80 1dkuB1 PHE 143 HB2 0.05 0.17 0.07 -0.04 3.15 3.39 1dkuB1 PHE 143 HB3 0.04 -0.06 0.05 -0.04 3.06 3.04 1dkuB1 PHE 143 HD2 0.04 0.07 -0.04 -0.04 7.28 7.31 1dkuB1 PHE 143 HE2 0.08 -0.03 -0.08 -0.04 7.38 7.31 1dkuB1 PHE 143 HZ 0.27 -0.07 -0.10 -0.04 7.32 7.38 1dkuB1 ASP 144 H 0.14 0.07 0.11 -0.55 8.40 8.18 1dkuB1 ASP 144 HA 0.09 0.21 0.80 -0.75 4.63 4.97 1dkuB1 ASP 144 HB2 0.04 -0.03 0.00 -0.04 2.71 2.69 1dkuB1 ASP 144 HB3 0.04 -0.01 0.11 -0.04 2.70 2.80 1dkuB1 ILE 145 H 0.21 -0.10 0.08 -0.55 8.25 7.88 1dkuB1 ILE 145 HA 0.06 0.21 0.81 -0.75 4.18 4.50 1dkuB1 ILE 145 HB 0.04 0.35 0.06 -0.04 1.89 2.31 1dkuB1 ILE 145 HG12 0.33 -0.21 0.01 -0.04 1.49 1.58 1dkuB1 ILE 145 HG13 0.04 0.05 -0.30 -0.04 1.21 0.95 1dkuB1 ILE 145 HG23 0.07 0.02 0.01 -0.04 0.93 0.98 1dkuB1 ILE 145 HD13 0.12 -0.01 -0.35 -0.04 0.88 0.61 1dkuB1 PRO 146 HA 0.02 0.03 0.47 -0.51 4.44 4.46 1dkuB1 PRO 146 HB2 0.01 -0.03 0.05 -0.04 2.28 2.28 1dkuB1 PRO 146 HB3 0.02 -0.00 0.05 -0.04 2.02 2.05 1dkuB1 PRO 146 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1dkuB1 PRO 146 HG3 0.02 0.03 0.07 -0.04 2.03 2.12 1dkuB1 PRO 146 HD2 0.02 0.38 0.36 -0.04 3.68 4.40 1dkuB1 PRO 146 HD3 0.03 0.14 0.27 -0.04 3.65 4.05 1dkuB1 ILE 147 H 0.00 0.25 0.16 -0.55 8.25 8.12 1dkuB1 ILE 147 HA -0.08 0.31 0.88 -0.75 4.18 4.53 1dkuB1 ILE 147 HB -0.39 0.01 -0.04 -0.04 1.89 1.42 1dkuB1 ILE 147 HG12 -0.07 -0.09 -0.33 -0.04 1.49 0.96 1dkuB1 ILE 147 HG13 -0.11 0.07 -0.25 -0.04 1.21 0.89 1dkuB1 ILE 147 HG23 -0.03 0.05 0.03 -0.04 0.93 0.94 1dkuB1 ILE 147 HD13 -0.31 -0.02 -0.15 -0.04 0.88 0.35 1dkuB1 ASP 148 H 0.02 0.59 0.33 -0.55 8.40 8.79 1dkuB1 ASP 148 HA 0.10 0.10 0.80 -0.75 4.63 4.88 1dkuB1 ASP 148 HB2 0.08 0.01 0.24 -0.04 2.71 2.99 1dkuB1 ASP 148 HB3 0.13 -0.02 -0.02 -0.04 2.70 2.76 1dkuB1 HIS 149 H 0.22 0.21 0.09 -0.55 8.41 8.39 1dkuB1 HIS 149 HA 0.06 0.23 0.91 -0.75 4.63 5.08 1dkuB1 HIS 149 HB2 0.02 0.03 -0.08 -0.04 3.26 3.19 1dkuB1 HIS 149 HB3 0.06 0.02 0.16 -0.04 3.20 3.39 1dkuB1 HIS 149 HD2 0.06 0.16 -0.17 -0.04 6.97 6.97 1dkuB1 HIS 149 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.66 1dkuB1 LEU 150 H 0.19 0.71 0.34 -0.55 8.37 9.06 1dkuB1 LEU 150 HA -0.14 0.14 0.68 -0.75 4.35 4.27 1dkuB1 LEU 150 HB2 0.00 -0.07 0.02 -0.04 1.64 1.55 1dkuB1 LEU 150 HB3 -0.18 0.07 0.02 -0.04 1.64 1.52 1dkuB1 LEU 150 HG 0.06 0.06 -0.10 -0.04 1.64 1.63 1dkuB1 LEU 150 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.73 1dkuB1 LEU 150 HD23 -0.09 0.02 -0.17 -0.04 0.89 0.61 1dkuB1 MET 151 H -0.26 0.28 0.19 -0.55 8.47 8.13 1dkuB1 MET 151 HA -0.06 0.03 0.83 -0.75 4.52 4.58 1dkuB1 MET 151 HB2 -0.06 0.09 0.02 -0.04 2.15 2.16 1dkuB1 MET 151 HB3 -0.02 -0.13 0.06 -0.04 2.03 1.90 1dkuB1 MET 151 HG2 0.25 0.07 0.04 -0.04 2.63 2.94 1dkuB1 MET 151 HG3 0.11 0.05 0.02 -0.04 2.56 2.71 1dkuB1 MET 151 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.04 1dkuB1 GLY 152 H -0.03 0.10 0.18 -0.55 8.43 8.14 1dkuB1 GLY 152 HA2 -0.06 0.25 0.62 -0.51 4.01 4.31 1dkuB1 GLY 152 HA3 -0.05 0.04 0.26 -0.51 4.01 3.76 1dkuB1 VAL 153 H -0.02 0.02 0.01 -0.55 8.24 7.70 1dkuB1 VAL 153 HA 0.01 0.05 0.27 -0.75 4.13 3.70 1dkuB1 VAL 153 HB 0.00 0.08 0.02 -0.04 2.12 2.18 1dkuB1 VAL 153 HG13 0.02 0.02 -0.23 -0.04 0.97 0.74 1dkuB1 VAL 153 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 1dkuB1 PRO 154 HA -0.01 0.09 0.35 -0.51 4.44 4.37 1dkuB1 PRO 154 HB2 -0.07 0.07 -0.03 -0.04 2.28 2.21 1dkuB1 PRO 154 HB3 -0.05 0.11 0.05 -0.04 2.02 2.10 1dkuB1 PRO 154 HG2 -0.08 0.14 0.02 -0.04 2.03 2.08 1dkuB1 PRO 154 HG3 -0.02 0.05 0.01 -0.04 2.03 2.02 1dkuB1 PRO 154 HD2 -0.06 0.20 -0.36 -0.04 3.68 3.42 1dkuB1 PRO 154 HD3 -0.02 -0.05 -0.04 -0.04 3.65 3.49 1dkuB1 ILE 155 H -0.04 0.29 -0.47 -0.55 8.25 7.48 1dkuB1 ILE 155 HA -0.03 0.10 0.48 -0.75 4.18 3.98 1dkuB1 ILE 155 HB -0.05 0.15 0.12 -0.04 1.89 2.07 1dkuB1 ILE 155 HG12 -0.05 0.04 -0.00 -0.04 1.49 1.43 1dkuB1 ILE 155 HG13 -0.07 -0.02 -0.02 -0.04 1.21 1.07 1dkuB1 ILE 155 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.66 1dkuB1 ILE 155 HD13 -0.06 -0.01 0.00 -0.04 0.88 0.77 1dkuB1 LEU 156 H 0.00 0.29 -0.03 -0.55 8.37 8.08 1dkuB1 LEU 156 HA -0.04 0.06 0.41 -0.75 4.35 4.03 1dkuB1 LEU 156 HB2 0.09 0.04 0.02 -0.04 1.64 1.76 1dkuB1 LEU 156 HB3 0.19 0.01 -0.05 -0.04 1.64 1.75 1dkuB1 LEU 156 HG -0.01 0.03 -0.09 -0.04 1.64 1.53 1dkuB1 LEU 156 HD13 0.04 -0.04 -0.26 -0.04 0.93 0.63 1dkuB1 LEU 156 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.70 1dkuB1 GLY 157 H 0.05 0.63 -0.19 -0.55 8.43 8.38 1dkuB1 GLY 157 HA2 0.17 0.02 0.29 -0.51 4.01 3.98 1dkuB1 GLY 157 HA3 0.06 0.06 0.21 -0.51 4.01 3.83 1dkuB1 GLU 158 H 0.02 0.46 -0.19 -0.55 8.60 8.34 1dkuB1 GLU 158 HA 0.00 0.05 0.38 -0.75 4.29 3.96 1dkuB1 GLU 158 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1dkuB1 GLU 158 HB3 0.00 0.05 0.14 -0.04 1.99 2.15 1dkuB1 GLU 158 HG2 -0.01 -0.00 -0.21 -0.04 2.34 2.08 1dkuB1 GLU 158 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1dkuB1 TYR 159 H 0.06 0.35 -0.28 -0.55 8.29 7.87 1dkuB1 TYR 159 HA -0.14 0.03 0.32 -0.75 4.56 4.01 1dkuB1 TYR 159 HB2 -0.21 -0.01 0.07 -0.04 3.06 2.87 1dkuB1 TYR 159 HB3 -0.40 0.10 0.08 -0.04 2.98 2.72 1dkuB1 TYR 159 HD2 -0.72 -0.00 -0.12 -0.04 7.15 6.27 1dkuB1 TYR 159 HE2 -0.29 -0.00 -0.11 -0.04 6.85 6.40 1dkuB1 PHE 160 H -0.02 0.44 -0.16 -0.55 8.34 8.05 1dkuB1 PHE 160 HA -0.30 0.04 0.46 -0.75 4.62 4.07 1dkuB1 PHE 160 HB2 -0.05 0.09 0.06 -0.04 3.15 3.21 1dkuB1 PHE 160 HB3 -0.13 -0.02 -0.06 -0.04 3.06 2.81 1dkuB1 PHE 160 HD2 -0.18 0.06 -0.09 -0.04 7.28 7.03 1dkuB1 PHE 160 HE2 -0.12 -0.04 -0.11 -0.04 7.38 7.07 1dkuB1 PHE 160 HZ 0.10 -0.00 -0.15 -0.04 7.32 7.23 1dkuB1 GLU 161 H 0.03 0.59 -0.20 -0.55 8.60 8.48 1dkuB1 GLU 161 HA -0.01 0.02 0.34 -0.75 4.29 3.88 1dkuB1 GLU 161 HB2 0.01 0.15 0.10 -0.04 2.09 2.31 1dkuB1 GLU 161 HB3 -0.02 0.03 0.07 -0.04 1.99 2.02 1dkuB1 GLU 161 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.33 1dkuB1 GLU 161 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 1dkuB1 GLY 162 H -0.13 0.41 -0.43 -0.55 8.43 7.73 1dkuB1 GLY 162 HA2 -0.08 0.01 0.35 -0.51 4.01 3.78 1dkuB1 GLY 162 HA3 -0.14 0.00 0.29 -0.51 4.01 3.65 1dkuB1 LYS 163 H -0.16 0.55 -0.59 -0.55 8.42 7.66 1dkuB1 LYS 163 HA -0.16 0.11 0.74 -0.75 4.32 4.25 1dkuB1 LYS 163 HB2 -0.15 0.19 0.09 -0.04 1.87 1.96 1dkuB1 LYS 163 HB3 -0.12 -0.07 0.03 -0.04 1.79 1.58 1dkuB1 LYS 163 HG2 -0.28 -0.03 -0.02 -0.04 1.46 1.09 1dkuB1 LYS 163 HG3 -0.62 0.14 -0.07 -0.04 1.46 0.87 1dkuB1 LYS 163 HD2 -0.24 -0.05 -0.07 -0.04 1.69 1.29 1dkuB1 LYS 163 HD3 -0.23 -0.02 -0.05 -0.04 1.68 1.33 1dkuB1 LYS 163 HE2 -0.27 -0.02 -0.12 -0.04 2.99 2.54 1dkuB1 LYS 163 HE3 0.03 -0.05 -0.10 -0.04 2.99 2.83 1dkuB1 ASN 164 H -0.07 0.38 -0.24 -0.55 8.53 8.05 1dkuB1 ASN 164 HA -0.03 0.07 0.32 -0.75 4.76 4.36 1dkuB1 ASN 164 HB2 -0.04 0.08 -0.37 -0.04 2.88 2.52 1dkuB1 ASN 164 HB3 -0.02 -0.06 0.17 -0.04 2.79 2.84 1dkuB1 ASN 164 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.88 1dkuB1 ASN 164 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.58 1dkuB1 LEU 165 H -0.04 0.07 -0.17 -0.55 8.37 7.69 1dkuB1 LEU 165 HA -0.01 0.10 0.40 -0.75 4.35 4.09 1dkuB1 LEU 165 HB2 -0.04 -0.03 -0.09 -0.04 1.64 1.44 1dkuB1 LEU 165 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 1dkuB1 LEU 165 HG -0.07 0.03 -0.14 -0.04 1.64 1.42 1dkuB1 LEU 165 HD13 -0.21 -0.02 -0.11 -0.04 0.93 0.55 1dkuB1 LEU 165 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 1dkuB1 GLU 166 H 0.01 0.22 0.15 -0.55 8.60 8.44 1dkuB1 GLU 166 HA -0.01 0.13 0.76 -0.75 4.29 4.42 1dkuB1 GLU 166 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1dkuB1 GLU 166 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.01 1dkuB1 GLU 166 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1dkuB1 GLU 166 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 1dkuB1 ASP 167 H -0.01 0.14 0.13 -0.55 8.40 8.12 1dkuB1 ASP 167 HA -0.00 0.05 0.37 -0.75 4.63 4.29 1dkuB1 ASP 167 HB2 0.00 -0.07 -0.13 -0.04 2.71 2.47 1dkuB1 ASP 167 HB3 0.01 0.10 0.24 -0.04 2.70 3.00 1dkuB1 ILE 168 H -0.01 0.09 0.01 -0.55 8.25 7.78 1dkuB1 ILE 168 HA -0.01 0.35 0.82 -0.75 4.18 4.58 1dkuB1 ILE 168 HB -0.04 -0.03 -0.18 -0.04 1.89 1.61 1dkuB1 ILE 168 HG12 -0.05 0.01 -0.21 -0.04 1.49 1.19 1dkuB1 ILE 168 HG13 -0.02 -0.15 -0.35 -0.04 1.21 0.65 1dkuB1 ILE 168 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.65 1dkuB1 ILE 168 HD13 -0.05 0.02 -0.17 -0.04 0.88 0.64 1dkuB1 VAL 169 H -0.03 0.61 0.26 -0.55 8.24 8.53 1dkuB1 VAL 169 HA -0.02 0.19 0.61 -0.75 4.13 4.15 1dkuB1 VAL 169 HB -0.01 0.08 -0.19 -0.04 2.12 1.96 1dkuB1 VAL 169 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 1dkuB1 VAL 169 HG23 -0.01 -0.00 -0.38 -0.04 0.95 0.52 1dkuB1 ILE 170 H -0.03 0.76 0.25 -0.55 8.25 8.68 1dkuB1 ILE 170 HA -0.06 0.15 0.92 -0.75 4.18 4.43 1dkuB1 ILE 170 HB -0.03 -0.02 0.11 -0.04 1.89 1.91 1dkuB1 ILE 170 HG12 -0.04 0.13 -0.09 -0.04 1.49 1.45 1dkuB1 ILE 170 HG13 -0.04 -0.06 -0.19 -0.04 1.21 0.87 1dkuB1 ILE 170 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1dkuB1 ILE 170 HD13 -0.09 0.00 -0.25 -0.04 0.88 0.50 1dkuB1 VAL 171 H -0.03 0.79 0.35 -0.55 8.24 8.79 1dkuB1 VAL 171 HA -0.02 0.33 1.12 -0.75 4.13 4.81 1dkuB1 VAL 171 HB -0.02 -0.06 -0.06 -0.04 2.12 1.95 1dkuB1 VAL 171 HG13 -0.02 -0.01 -0.39 -0.04 0.97 0.52 1dkuB1 VAL 171 HG23 -0.02 0.02 -0.34 -0.04 0.95 0.57 1dkuB1 SER 172 H -0.02 0.56 0.38 -0.55 8.46 8.84 1dkuB1 SER 172 HA -0.01 0.19 0.80 -0.75 4.49 4.72 1dkuB1 SER 172 HB2 -0.01 0.03 -0.00 -0.04 3.95 3.92 1dkuB1 SER 172 HB3 -0.02 0.02 0.24 -0.04 3.93 4.12 1dkuB1 PRO 173 HA -0.03 0.14 0.42 -0.51 4.44 4.46 1dkuB1 PRO 173 HB2 -0.01 -0.07 -0.02 -0.04 2.28 2.14 1dkuB1 PRO 173 HB3 -0.00 0.06 0.01 -0.04 2.02 2.04 1dkuB1 PRO 173 HG2 0.00 -0.07 0.02 -0.04 2.03 1.94 1dkuB1 PRO 173 HG3 0.01 -0.01 -0.02 -0.04 2.03 1.98 1dkuB1 PRO 173 HD2 -0.00 0.10 0.38 -0.04 3.68 4.12 1dkuB1 PRO 173 HD3 -0.00 0.23 0.27 -0.04 3.65 4.11 1dkuB1 ASP 174 H -0.07 0.17 -0.27 -0.55 8.40 7.68 1dkuB1 ASP 174 HA -0.32 0.35 0.44 -0.75 4.63 4.34 1dkuB1 ASP 174 HB2 -0.15 -0.09 0.24 -0.04 2.71 2.67 1dkuB1 ASP 174 HB3 -0.08 0.23 0.17 -0.04 2.70 2.98 1dkuB1 HIS 175 H -0.63 0.21 0.21 -0.55 8.41 7.65 1dkuB1 HIS 175 HA 0.01 0.13 0.26 -0.75 4.63 4.27 1dkuB1 HIS 175 HB2 0.02 -0.00 0.07 -0.04 3.26 3.30 1dkuB1 HIS 175 HB3 0.01 0.06 0.09 -0.04 3.20 3.31 1dkuB1 HIS 175 HD2 0.01 0.03 0.01 -0.04 6.97 6.97 1dkuB1 HIS 175 HE1 0.01 0.18 0.12 -0.04 7.75 8.03 1dkuB1 GLY 176 H 0.07 0.08 -0.09 -0.55 8.43 7.95 1dkuB1 GLY 176 HA2 0.05 0.20 0.77 -0.51 4.01 4.52 1dkuB1 GLY 176 HA3 0.05 0.05 0.37 -0.51 4.01 3.96 1dkuB1 GLY 177 H 0.00 0.41 -0.24 -0.55 8.43 8.06 1dkuB1 GLY 177 HA2 -0.00 0.18 0.93 -0.51 4.01 4.60 1dkuB1 GLY 177 HA3 0.00 0.04 0.40 -0.51 4.01 3.95 1dkuB1 VAL 178 H 0.01 0.29 -0.17 -0.55 8.24 7.82 1dkuB1 VAL 178 HA 0.00 0.08 0.30 -0.75 4.13 3.76 1dkuB1 VAL 178 HB 0.02 0.04 0.08 -0.04 2.12 2.22 1dkuB1 VAL 178 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 1dkuB1 VAL 178 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 1dkuB1 THR 179 H 0.00 0.14 -0.23 -0.55 8.28 7.65 1dkuB1 THR 179 HA 0.00 0.13 0.35 -0.75 4.39 4.12 1dkuB1 THR 179 HB -0.00 -0.01 0.07 -0.04 4.32 4.33 1dkuB1 THR 179 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1dkuB1 ARG 180 H -0.00 0.12 -0.28 -0.55 8.46 7.74 1dkuB1 ARG 180 HA 0.00 0.03 0.31 -0.75 4.34 3.93 1dkuB1 ARG 180 HB2 0.01 -0.02 0.09 -0.04 1.90 1.94 1dkuB1 ARG 180 HB3 0.01 0.15 0.15 -0.04 1.80 2.07 1dkuB1 ARG 180 HG2 0.02 0.07 -0.26 -0.04 1.67 1.45 1dkuB1 ARG 180 HG3 0.01 -0.05 -0.04 -0.04 1.67 1.55 1dkuB1 ARG 180 HD2 0.03 -0.05 -0.13 -0.04 3.22 3.03 1dkuB1 ARG 180 HD3 0.03 0.03 -0.29 -0.04 3.22 2.95 1dkuB1 ALA 181 H 0.00 0.53 -0.07 -0.55 8.40 8.32 1dkuB1 ALA 181 HA -0.00 -0.00 0.20 -0.75 4.34 3.78 1dkuB1 ALA 181 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 1dkuB1 ARG 182 H -0.00 0.42 -0.53 -0.55 8.46 7.80 1dkuB1 ARG 182 HA -0.00 0.05 0.38 -0.75 4.34 4.02 1dkuB1 ARG 182 HB2 0.00 0.16 0.15 -0.04 1.90 2.17 1dkuB1 ARG 182 HB3 -0.00 0.01 0.01 -0.04 1.80 1.78 1dkuB1 ARG 182 HG2 -0.00 0.00 0.01 -0.04 1.67 1.64 1dkuB1 ARG 182 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 1dkuB1 ARG 182 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 1dkuB1 ARG 182 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 1dkuB1 LYS 183 H 0.00 0.49 -0.04 -0.55 8.42 8.32 1dkuB1 LYS 183 HA 0.00 0.05 0.47 -0.75 4.32 4.09 1dkuB1 LYS 183 HB2 0.01 0.06 0.18 -0.04 1.87 2.08 1dkuB1 LYS 183 HB3 0.01 -0.07 0.04 -0.04 1.79 1.72 1dkuB1 LYS 183 HG2 0.00 0.00 0.03 -0.04 1.46 1.46 1dkuB1 LYS 183 HG3 0.00 0.09 0.03 -0.04 1.46 1.55 1dkuB1 LYS 183 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 1dkuB1 LYS 183 HD3 0.00 -0.07 0.00 -0.04 1.68 1.57 1dkuB1 LYS 183 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1dkuB1 LYS 183 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1dkuB1 LEU 184 H 0.00 0.40 -0.25 -0.55 8.37 7.97 1dkuB1 LEU 184 HA 0.01 0.02 0.35 -0.75 4.35 3.98 1dkuB1 LEU 184 HB2 0.02 -0.10 -0.04 -0.04 1.64 1.47 1dkuB1 LEU 184 HB3 -0.01 0.14 0.01 -0.04 1.64 1.74 1dkuB1 LEU 184 HG -0.03 0.06 -0.26 -0.04 1.64 1.38 1dkuB1 LEU 184 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1dkuB1 LEU 184 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.65 1dkuB1 ALA 185 H -0.01 0.51 -0.11 -0.55 8.40 8.25 1dkuB1 ALA 185 HA -0.02 0.01 0.31 -0.75 4.34 3.89 1dkuB1 ALA 185 HB3 -0.01 0.11 0.02 -0.04 1.41 1.49 1dkuB1 ASP 186 H -0.00 0.55 -0.23 -0.55 8.40 8.17 1dkuB1 ASP 186 HA -0.00 0.01 0.31 -0.75 4.63 4.19 1dkuB1 ASP 186 HB2 0.00 0.12 0.19 -0.04 2.71 2.98 1dkuB1 ASP 186 HB3 0.00 -0.03 -0.00 -0.04 2.70 2.62 1dkuB1 ARG 187 H 0.00 0.35 -0.20 -0.55 8.46 8.06 1dkuB1 ARG 187 HA 0.00 0.03 0.31 -0.75 4.34 3.93 1dkuB1 ARG 187 HB2 0.01 -0.07 0.07 -0.04 1.90 1.86 1dkuB1 ARG 187 HB3 0.01 0.06 0.12 -0.04 1.80 1.94 1dkuB1 ARG 187 HG2 0.02 0.01 -0.20 -0.04 1.67 1.46 1dkuB1 ARG 187 HG3 0.01 0.05 -0.04 -0.04 1.67 1.65 1dkuB1 ARG 187 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1dkuB1 ARG 187 HD3 0.01 -0.11 -0.05 -0.04 3.22 3.03 1dkuB1 LEU 188 H -0.00 0.39 -0.37 -0.55 8.37 7.84 1dkuB1 LEU 188 HA -0.00 0.15 0.77 -0.75 4.35 4.51 1dkuB1 LEU 188 HB2 -0.02 -0.00 -0.08 -0.04 1.64 1.49 1dkuB1 LEU 188 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.58 1dkuB1 LEU 188 HG 0.01 0.13 -0.07 -0.04 1.64 1.67 1dkuB1 LEU 188 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1dkuB1 LEU 188 HD23 0.03 0.02 -0.23 -0.04 0.89 0.67 1dkuB1 LYS 189 H -0.01 0.39 -0.25 -0.55 8.42 8.01 1dkuB1 LYS 189 HA -0.01 -0.04 0.33 -0.75 4.32 3.84 1dkuB1 LYS 189 HB2 -0.01 0.16 -0.16 -0.04 1.87 1.82 1dkuB1 LYS 189 HB3 -0.01 -0.10 0.14 -0.04 1.79 1.78 1dkuB1 LYS 189 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.36 1dkuB1 LYS 189 HG3 -0.00 0.14 -0.23 -0.04 1.46 1.32 1dkuB1 LYS 189 HD2 -0.00 -0.07 -0.03 -0.04 1.69 1.55 1dkuB1 LYS 189 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 1dkuB1 LYS 189 HE2 -0.01 0.07 -0.13 -0.04 2.99 2.89 1dkuB1 LYS 189 HE3 -0.00 -0.08 -0.03 -0.04 2.99 2.84 1dkuB1 ALA 190 H -0.01 0.35 0.01 -0.55 8.40 8.21 1dkuB1 ALA 190 HA -0.01 0.18 0.81 -0.75 4.34 4.57 1dkuB1 ALA 190 HB3 -0.02 0.03 -0.15 -0.04 1.41 1.22 1dkuB1 PRO 191 HA -0.01 0.07 0.63 -0.51 4.44 4.63 1dkuB1 PRO 191 HB2 -0.01 0.04 0.09 -0.04 2.28 2.36 1dkuB1 PRO 191 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 1dkuB1 PRO 191 HG2 -0.01 -0.07 0.10 -0.04 2.03 2.01 1dkuB1 PRO 191 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1dkuB1 PRO 191 HD2 -0.02 0.30 0.29 -0.04 3.68 4.22 1dkuB1 PRO 191 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 1dkuB1 ILE 192 H -0.01 0.18 0.24 -0.55 8.25 8.11 1dkuB1 ILE 192 HA -0.01 0.41 1.12 -0.75 4.18 4.95 1dkuB1 ILE 192 HB -0.01 0.01 0.07 -0.04 1.89 1.92 1dkuB1 ILE 192 HG12 -0.00 -0.06 0.10 -0.04 1.49 1.49 1dkuB1 ILE 192 HG13 -0.00 -0.00 -0.25 -0.04 1.21 0.91 1dkuB1 ILE 192 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 1dkuB1 ILE 192 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.76 1dkuB1 ALA 193 H -0.01 0.59 0.42 -0.55 8.40 8.84 1dkuB1 ALA 193 HA -0.00 0.22 0.80 -0.75 4.34 4.60 1dkuB1 ALA 193 HB3 -0.01 0.00 -0.22 -0.04 1.41 1.15 1dkuB1 ILE 194 H -0.00 0.62 0.31 -0.55 8.25 8.63 1dkuB1 ILE 194 HA -0.02 0.16 1.04 -0.75 4.18 4.61 1dkuB1 ILE 194 HB -0.03 -0.02 0.09 -0.04 1.89 1.89 1dkuB1 ILE 194 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.37 1dkuB1 ILE 194 HG13 -0.00 -0.02 -0.72 -0.04 1.21 0.43 1dkuB1 ILE 194 HG23 0.01 0.03 -0.21 -0.04 0.93 0.72 1dkuB1 ILE 194 HD13 0.01 0.00 -0.21 -0.04 0.88 0.64 1dkuB1 ILE 195 H -0.05 0.52 0.20 -0.55 8.25 8.36 1dkuB1 ILE 195 HA -0.02 0.23 0.72 -0.75 4.18 4.36 1dkuB1 ILE 195 HB -0.07 -0.04 0.01 -0.04 1.89 1.76 1dkuB1 ILE 195 HG12 -0.03 0.03 -0.12 -0.04 1.49 1.33 1dkuB1 ILE 195 HG13 -0.02 -0.05 -0.05 -0.04 1.21 1.05 1dkuB1 ILE 195 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.70 1dkuB1 ILE 195 HD13 -0.01 0.03 -0.20 -0.04 0.88 0.65 1dkuB1 ASP 196 H 0.01 0.99 0.19 -0.55 8.40 9.03 1dkuB1 ASP 196 HA 0.07 0.07 0.81 -0.75 4.63 4.82 1dkuB1 ASP 196 HB2 0.08 -0.00 -0.11 -0.04 2.71 2.64 1dkuB1 ASP 196 HB3 0.06 0.00 0.07 -0.04 2.70 2.78 1dkuB1 LYS 197 H 0.00 0.16 -0.03 -0.55 8.42 8.00 1dkuB1 LYS 197 HA 0.04 0.21 0.92 -0.75 4.32 4.74 1dkuB1 LYS 197 HB2 0.01 0.05 0.07 -0.04 1.87 1.95 1dkuB1 LYS 197 HB3 0.03 -0.05 0.17 -0.04 1.79 1.89 1dkuB1 LYS 197 HG2 0.04 -0.06 -0.15 -0.04 1.46 1.24 1dkuB1 LYS 197 HG3 0.03 0.08 0.06 -0.04 1.46 1.58 1dkuB1 LYS 197 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1dkuB1 LYS 197 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 1dkuB1 LYS 197 HE2 0.01 -0.07 -0.00 -0.04 2.99 2.89 1dkuB1 LYS 197 HE3 0.00 0.05 0.04 -0.04 2.99 3.05 1dkuB1 ARG 198 H 0.04 0.29 -1.75 -0.55 8.46 6.49 1dkuB1 ARG 198 HA 0.05 0.22 0.80 -0.75 4.34 4.66 1dkuB1 ARG 198 HB2 0.03 0.06 -0.03 -0.04 1.90 1.91 1dkuB1 ARG 198 HB3 0.02 0.00 0.06 -0.04 1.80 1.84 1dkuB1 ARG 198 HG2 0.04 0.05 -0.38 -0.04 1.67 1.35 1dkuB1 ARG 198 HG3 0.02 0.02 -0.11 -0.04 1.67 1.55 1dkuB1 ARG 198 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.10 1dkuB1 ARG 198 HD3 0.04 0.07 -0.25 -0.04 3.22 3.04 1dkuB1 MET 208 HA 0.02 -0.13 0.20 -0.75 4.52 3.85 1dkuB1 MET 208 HB2 0.01 -0.07 0.06 -0.04 2.15 2.11 1dkuB1 MET 208 HB3 0.01 0.02 0.13 -0.04 2.03 2.16 1dkuB1 MET 208 HG2 0.00 0.04 -0.08 -0.04 2.63 2.55 1dkuB1 MET 208 HG3 0.00 0.02 -0.20 -0.04 2.56 2.34 1dkuB1 MET 208 HE3 -0.00 -0.02 -0.04 -0.04 2.10 1.99 1dkuB1 ASN 209 H 0.02 0.57 0.17 -0.55 8.53 8.74 1dkuB1 ASN 209 HA 0.01 0.21 0.94 -0.75 4.76 5.17 1dkuB1 ASN 209 HB2 0.03 0.05 0.09 -0.04 2.88 3.01 1dkuB1 ASN 209 HB3 0.02 -0.01 -0.08 -0.04 2.79 2.68 1dkuB1 ASN 209 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.99 1dkuB1 ASN 209 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.67 1dkuB1 ILE 210 H 0.01 0.27 0.13 -0.55 8.25 8.10 1dkuB1 ILE 210 HA 0.00 0.17 0.86 -0.75 4.18 4.46 1dkuB1 ILE 210 HB 0.00 0.02 0.12 -0.04 1.89 2.00 1dkuB1 ILE 210 HG12 -0.00 -0.00 -0.33 -0.04 1.49 1.11 1dkuB1 ILE 210 HG13 0.00 -0.07 -0.44 -0.04 1.21 0.66 1dkuB1 ILE 210 HG23 -0.00 0.02 -0.21 -0.04 0.93 0.70 1dkuB1 ILE 210 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.67 1dkuB1 VAL 211 H 0.01 0.66 0.26 -0.55 8.24 8.62 1dkuB1 VAL 211 HA 0.01 0.11 0.83 -0.75 4.13 4.33 1dkuB1 VAL 211 HB 0.02 -0.09 0.23 -0.04 2.12 2.24 1dkuB1 VAL 211 HG13 0.02 0.00 -0.02 -0.04 0.97 0.93 1dkuB1 VAL 211 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 1dkuB1 GLY 212 H 0.00 0.22 0.06 -0.55 8.43 8.17 1dkuB1 GLY 212 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 1dkuB1 GLY 212 HA3 -0.00 0.21 0.89 -0.51 4.01 4.60 1dkuB1 ASN 213 H -0.00 0.18 0.10 -0.55 8.53 8.27 1dkuB1 ASN 213 HA -0.00 0.07 0.61 -0.75 4.76 4.68 1dkuB1 ASN 213 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 1dkuB1 ASN 213 HB3 -0.00 0.03 0.18 -0.04 2.79 2.96 1dkuB1 ASN 213 HD21 -0.00 0.06 -0.03 -0.04 7.03 7.02 1dkuB1 ASN 213 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 1dkuB1 ILE 214 H -0.00 0.21 0.12 -0.55 8.25 8.03 1dkuB1 ILE 214 HA -0.00 0.21 0.69 -0.75 4.18 4.31 1dkuB1 ILE 214 HB -0.01 -0.03 -0.01 -0.04 1.89 1.80 1dkuB1 ILE 214 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.39 1dkuB1 ILE 214 HG13 -0.00 0.09 -0.54 -0.04 1.21 0.71 1dkuB1 ILE 214 HG23 -0.01 0.00 -0.36 -0.04 0.93 0.53 1dkuB1 ILE 214 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 1dkuB1 GLU 215 H -0.00 -0.03 -0.07 -0.55 8.60 7.95 1dkuB1 GLU 215 HA -0.00 0.19 0.48 -0.75 4.29 4.21 1dkuB1 GLU 215 HB2 -0.00 -0.11 0.15 -0.04 2.09 2.08 1dkuB1 GLU 215 HB3 -0.00 -0.00 0.06 -0.04 1.99 2.00 1dkuB1 GLU 215 HG2 -0.00 0.12 0.14 -0.04 2.34 2.56 1dkuB1 GLU 215 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1dkuB1 GLY 216 H -0.00 0.92 0.38 -0.55 8.43 9.18 1dkuB1 GLY 216 HA2 0.00 0.04 0.40 -0.51 4.01 3.93 1dkuB1 GLY 216 HA3 0.00 -0.02 0.41 -0.51 4.01 3.89 1dkuB1 LYS 217 H 0.00 0.28 -0.17 -0.55 8.42 7.97 1dkuB1 LYS 217 HA 0.00 0.30 0.99 -0.75 4.32 4.86 1dkuB1 LYS 217 HB2 -0.00 -0.11 -0.21 -0.04 1.87 1.51 1dkuB1 LYS 217 HB3 -0.00 0.13 -0.17 -0.04 1.79 1.71 1dkuB1 LYS 217 HG2 -0.00 0.05 -0.30 -0.04 1.46 1.17 1dkuB1 LYS 217 HG3 -0.00 0.05 -0.67 -0.04 1.46 0.80 1dkuB1 LYS 217 HD2 -0.00 0.07 -0.19 -0.04 1.69 1.53 1dkuB1 LYS 217 HD3 -0.01 0.05 -0.34 -0.04 1.68 1.34 1dkuB1 LYS 217 HE2 -0.00 -0.02 -0.20 -0.04 2.99 2.73 1dkuB1 LYS 217 HE3 -0.00 -0.05 -0.10 -0.04 2.99 2.80 1dkuB1 THR 218 H 0.01 0.85 0.32 -0.55 8.28 8.91 1dkuB1 THR 218 HA 0.04 0.08 0.92 -0.75 4.39 4.68 1dkuB1 THR 218 HB 0.04 0.03 0.05 -0.04 4.32 4.40 1dkuB1 THR 218 HG23 0.20 -0.03 -0.23 -0.04 1.22 1.13 1dkuB1 ALA 219 H 0.02 0.51 0.28 -0.55 8.40 8.66 1dkuB1 ALA 219 HA -0.01 0.26 0.84 -0.75 4.34 4.68 1dkuB1 ALA 219 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 1dkuB1 ILE 220 H -0.05 0.61 0.33 -0.55 8.25 8.59 1dkuB1 ILE 220 HA -0.03 0.15 0.95 -0.75 4.18 4.51 1dkuB1 ILE 220 HB -0.21 -0.04 0.13 -0.04 1.89 1.73 1dkuB1 ILE 220 HG12 -0.32 0.02 -0.17 -0.04 1.49 0.98 1dkuB1 ILE 220 HG13 -0.18 0.07 -0.31 -0.04 1.21 0.76 1dkuB1 ILE 220 HG23 -0.50 -0.02 -0.23 -0.04 0.93 0.15 1dkuB1 ILE 220 HD13 -0.82 -0.00 -0.14 -0.04 0.88 -0.12 1dkuB1 LEU 221 H 0.01 0.81 0.31 -0.55 8.37 8.96 1dkuB1 LEU 221 HA -0.01 0.25 0.87 -0.75 4.35 4.71 1dkuB1 LEU 221 HB2 0.03 0.09 0.27 -0.04 1.64 1.98 1dkuB1 LEU 221 HB3 0.02 -0.11 0.01 -0.04 1.64 1.52 1dkuB1 LEU 221 HG -0.00 0.03 -0.11 -0.04 1.64 1.53 1dkuB1 LEU 221 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1dkuB1 LEU 221 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 1dkuB1 ILE 222 H 0.00 0.49 0.30 -0.55 8.25 8.49 1dkuB1 ILE 222 HA 0.04 0.36 1.05 -0.75 4.18 4.88 1dkuB1 ILE 222 HB 0.01 0.06 -0.18 -0.04 1.89 1.73 1dkuB1 ILE 222 HG12 0.03 -0.09 -0.39 -0.04 1.49 1.00 1dkuB1 ILE 222 HG13 0.05 0.07 -0.11 -0.04 1.21 1.18 1dkuB1 ILE 222 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.83 1dkuB1 ILE 222 HD13 0.03 -0.02 -0.20 -0.04 0.88 0.65 1dkuB1 ASP 223 H 0.04 0.68 0.37 -0.55 8.40 8.95 1dkuB1 ASP 223 HA 0.04 0.12 0.80 -0.75 4.63 4.84 1dkuB1 ASP 223 HB2 0.04 0.03 -0.16 -0.04 2.71 2.57 1dkuB1 ASP 223 HB3 0.05 0.04 -0.11 -0.04 2.70 2.64 1dkuB1 ASP 224 H 0.09 0.13 0.19 -0.55 8.40 8.27 1dkuB1 ASP 224 HA 0.06 0.08 0.81 -0.75 4.63 4.83 1dkuB1 ASP 224 HB2 0.20 0.09 0.09 -0.04 2.71 3.05 1dkuB1 ASP 224 HB3 0.10 0.05 0.12 -0.04 2.70 2.93 1dkuB1 ILE 225 H 0.15 0.12 0.14 -0.55 8.25 8.11 1dkuB1 ILE 225 HA 0.16 0.33 1.02 -0.75 4.18 4.94 1dkuB1 ILE 225 HB 0.14 -0.05 0.10 -0.04 1.89 2.04 1dkuB1 ILE 225 HG12 0.34 0.07 -0.03 -0.04 1.49 1.83 1dkuB1 ILE 225 HG13 0.36 -0.04 -0.22 -0.04 1.21 1.26 1dkuB1 ILE 225 HG23 0.07 -0.03 -0.22 -0.04 0.93 0.71 1dkuB1 ILE 225 HD13 0.17 -0.00 -0.01 -0.04 0.88 1.00 1dkuB1 ILE 226 H 0.04 0.64 0.25 -0.55 8.25 8.63 1dkuB1 ILE 226 HA 0.03 0.07 0.83 -0.75 4.18 4.36 1dkuB1 ILE 226 HB 0.02 0.07 0.08 -0.04 1.89 2.02 1dkuB1 ILE 226 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.37 1dkuB1 ILE 226 HG13 0.04 0.00 -0.40 -0.04 1.21 0.81 1dkuB1 ILE 226 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1dkuB1 ILE 226 HD13 0.04 0.04 -0.23 -0.04 0.88 0.69 1dkuB1 ASP 227 H 0.02 0.08 0.03 -0.55 8.40 7.98 1dkuB1 ASP 227 HA -0.01 0.13 0.92 -0.75 4.63 4.91 1dkuB1 ASP 227 HB2 0.01 0.03 -0.01 -0.04 2.71 2.70 1dkuB1 ASP 227 HB3 0.01 -0.16 0.21 -0.04 2.70 2.72 1dkuB1 THR 228 H 0.00 0.08 0.16 -0.55 8.28 7.98 1dkuB1 THR 228 HA -0.01 0.52 0.88 -0.75 4.39 5.02 1dkuB1 THR 228 HB -0.00 0.11 0.12 -0.04 4.32 4.51 1dkuB1 THR 228 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.17 1dkuB1 ALA 229 H 0.01 -0.10 -0.08 -0.55 8.40 7.68 1dkuB1 ALA 229 HA 0.01 -0.08 0.19 -0.75 4.34 3.71 1dkuB1 ALA 229 HB3 0.00 0.12 -0.05 -0.04 1.41 1.44 1dkuB1 GLY 230 H 0.01 -0.01 -0.34 -0.55 8.43 7.54 1dkuB1 GLY 230 HA2 0.00 0.20 0.21 -0.51 4.01 3.92 1dkuB1 GLY 230 HA3 0.01 0.07 0.26 -0.51 4.01 3.84 1dkuB1 THR 231 H 0.01 -0.01 -0.04 -0.55 8.28 7.70 1dkuB1 THR 231 HA 0.01 0.18 0.35 -0.75 4.39 4.17 1dkuB1 THR 231 HB 0.01 -0.12 0.07 -0.04 4.32 4.24 1dkuB1 THR 231 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.14 1dkuB1 ILE 232 H 0.01 -0.08 -0.32 -0.55 8.25 7.30 1dkuB1 ILE 232 HA 0.01 0.13 0.32 -0.75 4.18 3.88 1dkuB1 ILE 232 HB 0.02 -0.13 0.02 -0.04 1.89 1.76 1dkuB1 ILE 232 HG12 0.03 0.03 -0.11 -0.04 1.49 1.40 1dkuB1 ILE 232 HG13 0.02 0.06 -0.08 -0.04 1.21 1.18 1dkuB1 ILE 232 HG23 0.02 0.02 -0.10 -0.04 0.93 0.82 1dkuB1 ILE 232 HD13 0.02 0.00 -0.10 -0.04 0.88 0.76 1dkuB1 THR 233 H 0.01 0.56 -0.08 -0.55 8.28 8.22 1dkuB1 THR 233 HA 0.00 0.03 0.38 -0.75 4.39 4.05 1dkuB1 THR 233 HB 0.00 0.05 0.01 -0.04 4.32 4.34 1dkuB1 THR 233 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 1dkuB1 LEU 234 H 0.00 0.42 -0.19 -0.55 8.37 8.06 1dkuB1 LEU 234 HA 0.00 0.02 0.32 -0.75 4.35 3.93 1dkuB1 LEU 234 HB2 0.00 0.19 0.17 -0.04 1.64 1.96 1dkuB1 LEU 234 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 1dkuB1 LEU 234 HG 0.00 -0.01 0.05 -0.04 1.64 1.64 1dkuB1 LEU 234 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1dkuB1 LEU 234 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1dkuB1 ALA 235 H -0.00 0.47 -0.30 -0.55 8.40 8.03 1dkuB1 ALA 235 HA -0.01 0.04 0.45 -0.75 4.34 4.07 1dkuB1 ALA 235 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 1dkuB1 ALA 236 H -0.00 0.49 -0.15 -0.55 8.40 8.19 1dkuB1 ALA 236 HA -0.01 0.02 0.39 -0.75 4.34 3.99 1dkuB1 ALA 236 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1dkuB1 ASN 237 H -0.01 0.48 0.03 -0.55 8.53 8.49 1dkuB1 ASN 237 HA -0.01 0.01 0.36 -0.75 4.76 4.36 1dkuB1 ASN 237 HB2 -0.00 0.09 0.12 -0.04 2.88 3.05 1dkuB1 ASN 237 HB3 -0.00 0.01 0.07 -0.04 2.79 2.82 1dkuB1 ASN 237 HD21 -0.00 0.02 0.00 -0.04 7.03 7.01 1dkuB1 ASN 237 HD22 -0.00 -0.00 -0.00 -0.04 7.74 7.69 1dkuB1 ALA 238 H -0.00 0.38 -0.38 -0.55 8.40 7.85 1dkuB1 ALA 238 HA -0.00 -0.02 0.26 -0.75 4.34 3.82 1dkuB1 ALA 238 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1dkuB1 LEU 239 H -0.01 0.52 -0.27 -0.55 8.37 8.07 1dkuB1 LEU 239 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 1dkuB1 LEU 239 HB2 -0.01 0.17 0.22 -0.04 1.64 1.98 1dkuB1 LEU 239 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 1dkuB1 LEU 239 HG -0.01 0.12 -0.03 -0.04 1.64 1.68 1dkuB1 LEU 239 HD13 -0.01 -0.05 -0.16 -0.04 0.93 0.67 1dkuB1 LEU 239 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1dkuB1 VAL 240 H -0.01 0.47 -0.07 -0.55 8.24 8.08 1dkuB1 VAL 240 HA -0.01 0.14 0.36 -0.75 4.13 3.86 1dkuB1 VAL 240 HB -0.01 0.11 0.20 -0.04 2.12 2.37 1dkuB1 VAL 240 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.78 1dkuB1 VAL 240 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 1dkuB1 GLU 241 H -0.01 0.68 0.02 -0.55 8.60 8.75 1dkuB1 GLU 241 HA -0.00 -0.02 0.32 -0.75 4.29 3.83 1dkuB1 GLU 241 HB2 -0.00 0.07 0.09 -0.04 2.09 2.21 1dkuB1 GLU 241 HB3 -0.00 -0.05 -0.02 -0.04 1.99 1.87 1dkuB1 GLU 241 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 1dkuB1 GLU 241 HG3 -0.00 0.11 0.01 -0.04 2.34 2.41 1dkuB1 ASN 242 H -0.00 0.46 -0.52 -0.55 8.53 7.92 1dkuB1 ASN 242 HA -0.00 0.11 0.80 -0.75 4.76 4.91 1dkuB1 ASN 242 HB2 -0.00 0.20 0.14 -0.04 2.88 3.18 1dkuB1 ASN 242 HB3 -0.00 -0.12 0.18 -0.04 2.79 2.81 1dkuB1 ASN 242 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.89 1dkuB1 ASN 242 HD22 -0.00 0.02 -0.11 -0.04 7.74 7.61 1dkuB1 GLY 243 H -0.00 0.67 -0.33 -0.55 8.43 8.23 1dkuB1 GLY 243 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 1dkuB1 GLY 243 HA3 -0.00 0.08 0.88 -0.51 4.01 4.46 1dkuB1 ALA 244 H -0.01 0.46 0.03 -0.55 8.40 8.34 1dkuB1 ALA 244 HA -0.00 0.09 0.76 -0.75 4.34 4.43 1dkuB1 ALA 244 HB3 -0.01 -0.02 -0.09 -0.04 1.41 1.24 1dkuB1 LYS 245 H -0.00 0.35 0.19 -0.55 8.42 8.40 1dkuB1 LYS 245 HA -0.00 0.05 0.38 -0.75 4.32 3.99 1dkuB1 LYS 245 HB2 0.00 -0.01 -0.05 -0.04 1.87 1.77 1dkuB1 LYS 245 HB3 0.01 0.08 -0.21 -0.04 1.79 1.62 1dkuB1 LYS 245 HG2 0.01 -0.01 -0.32 -0.04 1.46 1.10 1dkuB1 LYS 245 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 1dkuB1 LYS 245 HD2 0.01 0.06 -0.09 -0.04 1.69 1.63 1dkuB1 LYS 245 HD3 0.03 0.02 -0.13 -0.04 1.68 1.56 1dkuB1 LYS 245 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1dkuB1 LYS 245 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1dkuB1 GLU 246 H -0.01 0.30 0.09 -0.55 8.60 8.43 1dkuB1 GLU 246 HA -0.06 0.10 0.39 -0.75 4.29 3.97 1dkuB1 GLU 246 HB2 -0.15 -0.03 0.07 -0.04 2.09 1.94 1dkuB1 GLU 246 HB3 -0.04 0.20 0.09 -0.04 1.99 2.20 1dkuB1 GLU 246 HG2 0.02 -0.07 -0.31 -0.04 2.34 1.94 1dkuB1 GLU 246 HG3 0.03 -0.06 -0.10 -0.04 2.34 2.17 1dkuB1 VAL 247 H -0.14 0.28 0.22 -0.55 8.24 8.05 1dkuB1 VAL 247 HA -0.04 0.37 1.17 -0.75 4.13 4.87 1dkuB1 VAL 247 HB -0.06 0.00 0.06 -0.04 2.12 2.08 1dkuB1 VAL 247 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 1dkuB1 VAL 247 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 1dkuB1 TYR 248 H 0.08 0.77 0.45 -0.55 8.29 9.03 1dkuB1 TYR 248 HA 0.08 0.07 0.96 -0.75 4.56 4.92 1dkuB1 TYR 248 HB2 -0.12 0.01 0.13 -0.04 3.06 3.04 1dkuB1 TYR 248 HB3 0.18 0.02 0.05 -0.04 2.98 3.19 1dkuB1 TYR 248 HD2 0.13 0.06 -0.08 -0.04 7.15 7.22 1dkuB1 TYR 248 HE2 0.08 0.02 -0.13 -0.04 6.85 6.79 1dkuB1 ALA 249 H 0.26 0.64 0.39 -0.55 8.40 9.14 1dkuB1 ALA 249 HA 0.09 0.28 1.09 -0.75 4.34 5.05 1dkuB1 ALA 249 HB3 0.07 -0.03 -0.06 -0.04 1.41 1.35 1dkuB1 CYS 250 H 0.10 0.63 0.42 -0.55 8.50 9.09 1dkuB1 CYS 250 HA 0.12 0.26 0.89 -0.75 4.58 5.09 1dkuB1 CYS 250 HB2 0.17 0.10 0.17 -0.04 2.97 3.37 1dkuB1 CYS 250 HB3 0.42 0.02 -0.19 -0.04 2.97 3.18 1dkuB1 CYS 251 H 0.04 0.68 0.38 -0.55 8.50 9.06 1dkuB1 CYS 251 HA 0.03 0.40 0.61 -0.75 4.58 4.87 1dkuB1 CYS 251 HB2 0.04 0.00 -0.39 -0.04 2.97 2.58 1dkuB1 CYS 251 HB3 0.04 -0.03 -0.36 -0.04 2.97 2.58 1dkuB1 THR 252 H -0.06 0.34 0.32 -0.55 8.28 8.34 1dkuB1 THR 252 HA -0.13 0.12 0.83 -0.75 4.39 4.46 1dkuB1 THR 252 HB -0.52 0.07 0.26 -0.04 4.32 4.10 1dkuB1 THR 252 HG23 -0.37 -0.01 -0.05 -0.04 1.22 0.75 1dkuB1 HIS 253 H -0.08 0.54 0.29 -0.55 8.41 8.61 1dkuB1 HIS 253 HA -0.04 0.25 0.81 -0.75 4.63 4.89 1dkuB1 HIS 253 HB2 0.03 -0.14 0.15 -0.04 3.26 3.26 1dkuB1 HIS 253 HB3 -0.29 0.01 -0.07 -0.04 3.20 2.81 1dkuB1 HIS 253 HD2 0.21 -0.10 -0.05 -0.04 6.97 6.98 1dkuB1 HIS 253 HE1 0.18 0.32 0.10 -0.04 7.75 8.30 1dkuB1 PRO 254 HA -0.02 0.04 0.67 -0.51 4.44 4.62 1dkuB1 PRO 254 HB2 -0.04 0.08 0.07 -0.04 2.28 2.35 1dkuB1 PRO 254 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.98 1dkuB1 PRO 254 HG2 -0.05 0.08 0.08 -0.04 2.03 2.10 1dkuB1 PRO 254 HG3 -0.01 0.21 0.14 -0.04 2.03 2.33 1dkuB1 PRO 254 HD2 -0.01 -0.06 0.25 -0.04 3.68 3.82 1dkuB1 PRO 254 HD3 -0.01 0.23 0.22 -0.04 3.65 4.04 1dkuB1 VAL 255 H -0.07 0.20 0.08 -0.55 8.24 7.90 1dkuB1 VAL 255 HA -0.17 0.07 0.42 -0.75 4.13 3.70 1dkuB1 VAL 255 HB -0.05 -0.06 0.09 -0.04 2.12 2.05 1dkuB1 VAL 255 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 1dkuB1 VAL 255 HG23 -0.22 -0.01 -0.06 -0.04 0.95 0.61 1dkuB1 LEU 256 H -0.04 0.52 0.20 -0.55 8.37 8.51 1dkuB1 LEU 256 HA -0.03 0.11 0.31 -0.75 4.35 3.99 1dkuB1 LEU 256 HB2 -0.06 0.20 -0.21 -0.04 1.64 1.53 1dkuB1 LEU 256 HB3 -0.05 -0.10 -0.00 -0.04 1.64 1.45 1dkuB1 LEU 256 HG -0.04 -0.15 -0.29 -0.04 1.64 1.13 1dkuB1 LEU 256 HD13 -0.07 0.04 -0.14 -0.04 0.93 0.71 1dkuB1 LEU 256 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.63 1dkuB1 SER 257 H -0.03 0.06 -0.06 -0.55 8.46 7.89 1dkuB1 SER 257 HA -0.03 0.36 1.07 -0.75 4.49 5.13 1dkuB1 SER 257 HB2 -0.02 -0.03 0.14 -0.04 3.95 4.00 1dkuB1 SER 257 HB3 -0.03 0.04 -0.04 -0.04 3.93 3.85 1dkuB1 GLY 258 H -0.02 0.17 0.18 -0.55 8.43 8.21 1dkuB1 GLY 258 HA2 -0.01 0.06 0.37 -0.51 4.01 3.92 1dkuB1 GLY 258 HA3 -0.01 0.06 0.48 -0.51 4.01 4.03 1dkuB1 PRO 259 HA -0.01 0.14 0.59 -0.51 4.44 4.64 1dkuB1 PRO 259 HB2 -0.01 0.02 0.17 -0.04 2.28 2.42 1dkuB1 PRO 259 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1dkuB1 PRO 259 HG2 -0.01 0.13 -0.04 -0.04 2.03 2.07 1dkuB1 PRO 259 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1dkuB1 PRO 259 HD2 -0.01 0.11 0.29 -0.04 3.68 4.03 1dkuB1 PRO 259 HD3 -0.01 0.08 0.20 -0.04 3.65 3.88 1dkuB1 ALA 260 H -0.02 0.34 -0.68 -0.55 8.40 7.49 1dkuB1 ALA 260 HA -0.01 0.16 0.17 -0.75 4.34 3.91 1dkuB1 ALA 260 HB3 -0.02 0.05 -0.14 -0.04 1.41 1.26 1dkuB1 VAL 261 H -0.03 0.23 -0.19 -0.55 8.24 7.71 1dkuB1 VAL 261 HA -0.04 0.01 0.29 -0.75 4.13 3.64 1dkuB1 VAL 261 HB -0.04 -0.01 0.02 -0.04 2.12 2.04 1dkuB1 VAL 261 HG13 -0.05 0.03 -0.23 -0.04 0.97 0.68 1dkuB1 VAL 261 HG23 -0.08 0.02 -0.11 -0.04 0.95 0.74 1dkuB1 GLU 262 H -0.02 0.07 -0.36 -0.55 8.60 7.74 1dkuB1 GLU 262 HA -0.01 0.07 0.32 -0.75 4.29 3.91 1dkuB1 GLU 262 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 1dkuB1 GLU 262 HB3 -0.01 0.16 0.12 -0.04 1.99 2.22 1dkuB1 GLU 262 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.24 1dkuB1 GLU 262 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1dkuB1 ARG 263 H -0.01 0.62 -0.16 -0.55 8.46 8.36 1dkuB1 ARG 263 HA -0.00 0.02 0.26 -0.75 4.34 3.87 1dkuB1 ARG 263 HB2 -0.00 0.13 0.13 -0.04 1.90 2.11 1dkuB1 ARG 263 HB3 -0.00 -0.11 -0.09 -0.04 1.80 1.56 1dkuB1 ARG 263 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.55 1dkuB1 ARG 263 HG3 -0.00 0.03 0.04 -0.04 1.67 1.69 1dkuB1 ARG 263 HD2 -0.00 0.14 -0.18 -0.04 3.22 3.13 1dkuB1 ARG 263 HD3 -0.00 -0.13 -0.22 -0.04 3.22 2.82 1dkuB1 ILE 264 H -0.01 0.60 -0.10 -0.55 8.25 8.19 1dkuB1 ILE 264 HA 0.01 -0.04 0.50 -0.75 4.18 3.89 1dkuB1 ILE 264 HB -0.01 0.05 0.10 -0.04 1.89 1.99 1dkuB1 ILE 264 HG12 0.01 -0.07 -0.06 -0.04 1.49 1.32 1dkuB1 ILE 264 HG13 -0.00 0.12 -0.06 -0.04 1.21 1.23 1dkuB1 ILE 264 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1dkuB1 ILE 264 HD13 0.00 -0.04 -0.19 -0.04 0.88 0.62 1dkuB1 ASN 265 H -0.01 0.63 0.04 -0.55 8.53 8.64 1dkuB1 ASN 265 HA 0.01 -0.08 0.35 -0.75 4.76 4.28 1dkuB1 ASN 265 HB2 -0.01 0.18 0.19 -0.04 2.88 3.19 1dkuB1 ASN 265 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.76 1dkuB1 ASN 265 HD21 -0.02 0.26 0.16 -0.04 7.03 7.38 1dkuB1 ASN 265 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.66 1dkuB1 ASN 266 H -0.00 0.33 -0.37 -0.55 8.53 7.94 1dkuB1 ASN 266 HA -0.00 0.12 0.60 -0.75 4.76 4.73 1dkuB1 ASN 266 HB2 -0.00 0.01 0.06 -0.04 2.88 2.91 1dkuB1 ASN 266 HB3 -0.00 -0.07 0.14 -0.04 2.79 2.82 1dkuB1 ASN 266 HD21 -0.00 -0.11 0.01 -0.04 7.03 6.88 1dkuB1 ASN 266 HD22 -0.00 0.19 -0.01 -0.04 7.74 7.87 1dkuB1 SER 267 H 0.00 0.60 -0.29 -0.55 8.46 8.23 1dkuB1 SER 267 HA -0.00 0.10 0.70 -0.75 4.49 4.53 1dkuB1 SER 267 HB2 -0.00 -0.21 0.22 -0.04 3.95 3.92 1dkuB1 SER 267 HB3 -0.00 0.14 0.18 -0.04 3.93 4.21 1dkuB1 THR 268 H -0.01 0.03 0.10 -0.55 8.28 7.85 1dkuB1 THR 268 HA -0.02 0.26 0.60 -0.75 4.39 4.48 1dkuB1 THR 268 HB -0.03 0.02 0.15 -0.04 4.32 4.42 1dkuB1 THR 268 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1dkuB1 ILE 269 H -0.01 0.05 -0.44 -0.55 8.25 7.30 1dkuB1 ILE 269 HA -0.05 0.07 0.48 -0.75 4.18 3.93 1dkuB1 ILE 269 HB 0.01 0.09 -0.02 -0.04 1.89 1.93 1dkuB1 ILE 269 HG12 0.00 0.03 -0.15 -0.04 1.49 1.33 1dkuB1 ILE 269 HG13 -0.00 -0.09 -0.04 -0.04 1.21 1.04 1dkuB1 ILE 269 HG23 0.04 -0.04 -0.32 -0.04 0.93 0.57 1dkuB1 ILE 269 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 1dkuB1 LYS 270 H -0.20 0.83 0.43 -0.55 8.42 8.92 1dkuB1 LYS 270 HA -0.08 0.08 0.44 -0.75 4.32 4.01 1dkuB1 LYS 270 HB2 -0.36 -0.00 0.19 -0.04 1.87 1.65 1dkuB1 LYS 270 HB3 -0.66 -0.05 0.06 -0.04 1.79 1.10 1dkuB1 LYS 270 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.34 1dkuB1 LYS 270 HG3 -0.10 0.01 0.06 -0.04 1.46 1.39 1dkuB1 LYS 270 HD2 -0.28 -0.02 -0.04 -0.04 1.69 1.32 1dkuB1 LYS 270 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.51 1dkuB1 LYS 270 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1dkuB1 LYS 270 HE3 0.05 0.00 -0.03 -0.04 2.99 2.98 1dkuB1 GLU 271 H -0.03 0.12 0.01 -0.55 8.60 8.15 1dkuB1 GLU 271 HA 0.10 0.28 0.55 -0.75 4.29 4.47 1dkuB1 GLU 271 HB2 0.21 0.12 -0.25 -0.04 2.09 2.13 1dkuB1 GLU 271 HB3 0.49 -0.09 -0.06 -0.04 1.99 2.30 1dkuB1 GLU 271 HG2 0.16 -0.07 -0.52 -0.04 2.34 1.88 1dkuB1 GLU 271 HG3 0.10 0.03 -0.33 -0.04 2.34 2.10 1dkuB1 LEU 272 H 0.14 0.84 0.35 -0.55 8.37 9.16 1dkuB1 LEU 272 HA 0.14 0.18 0.92 -0.75 4.35 4.83 1dkuB1 LEU 272 HB2 0.09 -0.02 -0.01 -0.04 1.64 1.66 1dkuB1 LEU 272 HB3 0.15 -0.00 0.13 -0.04 1.64 1.88 1dkuB1 LEU 272 HG 0.10 0.01 -0.42 -0.04 1.64 1.29 1dkuB1 LEU 272 HD13 0.07 0.02 -0.18 -0.04 0.93 0.80 1dkuB1 LEU 272 HD23 0.04 -0.03 -0.15 -0.04 0.89 0.71 1dkuB1 VAL 273 H 0.15 0.74 0.41 -0.55 8.24 9.00 1dkuB1 VAL 273 HA -0.08 0.23 1.02 -0.75 4.13 4.54 1dkuB1 VAL 273 HB 0.07 -0.07 0.20 -0.04 2.12 2.28 1dkuB1 VAL 273 HG13 -0.46 0.00 -0.08 -0.04 0.97 0.39 1dkuB1 VAL 273 HG23 -0.05 0.03 -0.16 -0.04 0.95 0.73 1dkuB1 VAL 274 H -0.03 0.61 0.42 -0.55 8.24 8.69 1dkuB1 VAL 274 HA -0.01 0.35 1.00 -0.75 4.13 4.71 1dkuB1 VAL 274 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 1dkuB1 VAL 274 HG13 0.05 -0.03 -0.35 -0.04 0.97 0.60 1dkuB1 VAL 274 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 1dkuB1 THR 275 H -0.04 0.35 0.30 -0.55 8.28 8.34 1dkuB1 THR 275 HA -0.05 0.32 1.22 -0.75 4.39 5.13 1dkuB1 THR 275 HB -0.04 -0.10 0.16 -0.04 4.32 4.30 1dkuB1 THR 275 HG23 -0.07 0.02 -0.03 -0.04 1.22 1.10 1dkuB1 ASN 276 H -0.02 0.22 0.25 -0.55 8.53 8.44 1dkuB1 ASN 276 HA 0.01 0.34 0.73 -0.75 4.76 5.08 1dkuB1 ASN 276 HB2 0.01 -0.02 0.10 -0.04 2.88 2.92 1dkuB1 ASN 276 HB3 0.00 0.09 -0.03 -0.04 2.79 2.81 1dkuB1 ASN 276 HD21 -0.01 -0.12 0.03 -0.04 7.03 6.90 1dkuB1 ASN 276 HD22 -0.00 0.08 -0.03 -0.04 7.74 7.75 1dkuB1 SER 277 H 0.02 0.20 -0.49 -0.55 8.46 7.66 1dkuB1 SER 277 HA 0.07 0.01 0.32 -0.75 4.49 4.14 1dkuB1 SER 277 HB2 0.25 0.05 -0.13 -0.04 3.95 4.08 1dkuB1 SER 277 HB3 0.10 -0.03 -0.00 -0.04 3.93 3.96 1dkuB1 ILE 278 H 0.01 0.26 -0.30 -0.55 8.25 7.67 1dkuB1 ILE 278 HA -0.02 0.11 0.86 -0.75 4.18 4.38 1dkuB1 ILE 278 HB -0.09 0.07 -0.06 -0.04 1.89 1.76 1dkuB1 ILE 278 HG12 -0.19 0.01 -0.23 -0.04 1.49 1.04 1dkuB1 ILE 278 HG13 -0.10 -0.11 -0.42 -0.04 1.21 0.54 1dkuB1 ILE 278 HG23 -0.10 0.09 -0.09 -0.04 0.93 0.78 1dkuB1 ILE 278 HD13 -0.90 -0.04 -0.29 -0.04 0.88 -0.39 1dkuB1 LYS 279 H -0.02 0.12 0.10 -0.55 8.42 8.06 1dkuB1 LYS 279 HA -0.01 -0.01 0.48 -0.75 4.32 4.03 1dkuB1 LYS 279 HB2 -0.01 -0.07 0.20 -0.04 1.87 1.95 1dkuB1 LYS 279 HB3 -0.01 0.11 0.21 -0.04 1.79 2.05 1dkuB1 LYS 279 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 1dkuB1 LYS 279 HG3 -0.00 -0.09 0.11 -0.04 1.46 1.43 1dkuB1 LYS 279 HD2 -0.00 -0.13 0.11 -0.04 1.69 1.63 1dkuB1 LYS 279 HD3 0.00 0.16 0.11 -0.04 1.68 1.92 1dkuB1 LYS 279 HE2 0.01 0.04 0.05 -0.04 2.99 3.04 1dkuB1 LYS 279 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1dkuB1 LEU 280 H -0.02 0.07 0.10 -0.55 8.37 7.98 1dkuB1 LEU 280 HA -0.05 0.28 0.65 -0.75 4.35 4.48 1dkuB1 LEU 280 HB2 -0.04 -0.03 0.13 -0.04 1.64 1.65 1dkuB1 LEU 280 HB3 -0.10 0.04 0.11 -0.04 1.64 1.65 1dkuB1 LEU 280 HG -0.03 0.03 -0.06 -0.04 1.64 1.54 1dkuB1 LEU 280 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 1dkuB1 LEU 280 HD23 -0.08 0.03 -0.08 -0.04 0.89 0.71 1dkuB1 LYS 285 HA -0.19 -0.12 0.29 -0.75 4.32 3.55 1dkuB1 LYS 285 HB2 -0.06 0.08 -0.09 -0.04 1.87 1.77 1dkuB1 LYS 285 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.71 1dkuB1 LYS 285 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.38 1dkuB1 LYS 285 HG3 -0.03 -0.01 -0.07 -0.04 1.46 1.31 1dkuB1 LYS 285 HD2 -0.00 0.04 -0.08 -0.04 1.69 1.61 1dkuB1 LYS 285 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1dkuB1 LYS 285 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1dkuB1 LYS 285 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1dkuB1 ILE 286 H -0.36 0.12 0.07 -0.55 8.25 7.53 1dkuB1 ILE 286 HA -0.07 0.12 0.66 -0.75 4.18 4.13 1dkuB1 ILE 286 HB -0.63 -0.00 -0.02 -0.04 1.89 1.20 1dkuB1 ILE 286 HG12 -0.11 -0.00 -0.09 -0.04 1.49 1.25 1dkuB1 ILE 286 HG13 -0.24 0.01 -0.19 -0.04 1.21 0.75 1dkuB1 ILE 286 HG23 0.07 -0.01 -0.30 -0.04 0.93 0.64 1dkuB1 ILE 286 HD13 -0.19 -0.00 -0.13 -0.04 0.88 0.52 1dkuB1 GLU 287 H 0.03 0.13 0.11 -0.55 8.60 8.32 1dkuB1 GLU 287 HA 0.09 0.12 0.50 -0.75 4.29 4.24 1dkuB1 GLU 287 HB2 0.04 -0.01 0.18 -0.04 2.09 2.26 1dkuB1 GLU 287 HB3 0.05 0.06 -0.01 -0.04 1.99 2.05 1dkuB1 GLU 287 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 1dkuB1 GLU 287 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1dkuB1 ARG 288 H 0.10 0.07 -0.04 -0.55 8.46 8.04 1dkuB1 ARG 288 HA 0.10 0.25 0.95 -0.75 4.34 4.89 1dkuB1 ARG 288 HB2 0.07 -0.06 0.11 -0.04 1.90 1.98 1dkuB1 ARG 288 HB3 0.06 0.21 0.22 -0.04 1.80 2.25 1dkuB1 ARG 288 HG2 0.05 0.01 -0.14 -0.04 1.67 1.55 1dkuB1 ARG 288 HG3 0.05 -0.16 -0.01 -0.04 1.67 1.50 1dkuB1 ARG 288 HD2 0.02 0.09 0.09 -0.04 3.22 3.38 1dkuB1 ARG 288 HD3 0.02 -0.07 0.02 -0.04 3.22 3.15 1dkuB1 PHE 289 H 0.23 0.36 -0.07 -0.55 8.34 8.31 1dkuB1 PHE 289 HA 0.01 0.22 0.97 -0.75 4.62 5.07 1dkuB1 PHE 289 HB2 -0.02 0.07 0.10 -0.04 3.15 3.26 1dkuB1 PHE 289 HB3 -0.00 -0.13 -0.31 -0.04 3.06 2.57 1dkuB1 PHE 289 HD2 -0.02 0.03 -0.25 -0.04 7.28 7.01 1dkuB1 PHE 289 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 1dkuB1 PHE 289 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 1dkuB1 LYS 290 H -0.09 0.49 0.30 -0.55 8.42 8.56 1dkuB1 LYS 290 HA -0.63 0.11 0.73 -0.75 4.32 3.77 1dkuB1 LYS 290 HB2 -0.26 0.12 -0.20 -0.04 1.87 1.49 1dkuB1 LYS 290 HB3 -0.35 -0.05 -0.01 -0.04 1.79 1.33 1dkuB1 LYS 290 HG2 -0.86 0.01 -0.11 -0.04 1.46 0.46 1dkuB1 LYS 290 HG3 -0.53 -0.06 -0.36 -0.04 1.46 0.47 1dkuB1 LYS 290 HD2 -0.29 -0.05 0.06 -0.04 1.69 1.37 1dkuB1 LYS 290 HD3 -0.18 0.04 0.01 -0.04 1.68 1.51 1dkuB1 LYS 290 HE2 -0.13 -0.00 -0.07 -0.04 2.99 2.75 1dkuB1 LYS 290 HE3 -0.21 0.01 -0.12 -0.04 2.99 2.64 1dkuB1 GLN 291 H -0.31 0.21 0.11 -0.55 8.47 7.93 1dkuB1 GLN 291 HA -0.05 0.25 0.95 -0.75 4.36 4.76 1dkuB1 GLN 291 HB2 0.25 -0.01 -0.05 -0.04 2.15 2.29 1dkuB1 GLN 291 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1dkuB1 GLN 291 HG2 -0.00 -0.01 -0.34 -0.04 2.40 2.00 1dkuB1 GLN 291 HG3 0.04 0.07 -0.34 -0.04 2.39 2.12 1dkuB1 GLN 291 HE21 0.06 -0.09 -0.01 -0.04 6.97 6.89 1dkuB1 GLN 291 HE22 0.11 0.06 -0.08 -0.04 7.69 7.73 1dkuB1 LEU 292 H -0.12 0.79 0.41 -0.55 8.37 8.90 1dkuB1 LEU 292 HA -0.13 0.16 0.79 -0.75 4.35 4.42 1dkuB1 LEU 292 HB2 -0.13 -0.04 0.01 -0.04 1.64 1.44 1dkuB1 LEU 292 HB3 -0.12 0.01 0.02 -0.04 1.64 1.50 1dkuB1 LEU 292 HG -0.36 0.05 -0.11 -0.04 1.64 1.17 1dkuB1 LEU 292 HD13 -0.26 0.01 -0.13 -0.04 0.93 0.51 1dkuB1 LEU 292 HD23 -0.37 0.02 -0.10 -0.04 0.89 0.39 1dkuB1 SER 293 H -0.06 0.24 0.18 -0.55 8.46 8.27 1dkuB1 SER 293 HA -0.03 0.04 0.94 -0.75 4.49 4.69 1dkuB1 SER 293 HB2 -0.03 0.12 0.01 -0.04 3.95 4.01 1dkuB1 SER 293 HB3 -0.03 0.10 0.14 -0.04 3.93 4.10 1dkuB1 VAL 294 H -0.02 0.15 0.16 -0.55 8.24 7.98 1dkuB1 VAL 294 HA -0.03 0.24 0.78 -0.75 4.13 4.37 1dkuB1 VAL 294 HB -0.01 0.02 0.11 -0.04 2.12 2.19 1dkuB1 VAL 294 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 1dkuB1 VAL 294 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 1dkuB1 GLY 295 H -0.02 0.02 -0.26 -0.55 8.43 7.63 1dkuB1 GLY 295 HA2 -0.01 0.06 0.29 -0.51 4.01 3.84 1dkuB1 GLY 295 HA3 -0.01 0.11 0.21 -0.51 4.01 3.81 1dkuB1 PRO 296 HA -0.02 0.12 0.38 -0.51 4.44 4.42 1dkuB1 PRO 296 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.23 1dkuB1 PRO 296 HB3 -0.02 0.10 0.03 -0.04 2.02 2.09 1dkuB1 PRO 296 HG2 -0.02 0.09 0.02 -0.04 2.03 2.08 1dkuB1 PRO 296 HG3 -0.02 0.09 0.00 -0.04 2.03 2.06 1dkuB1 PRO 296 HD2 -0.03 0.20 -0.16 -0.04 3.68 3.65 1dkuB1 PRO 296 HD3 -0.02 0.03 0.01 -0.04 3.65 3.63 1dkuB1 LEU 297 H -0.04 0.11 -0.37 -0.55 8.37 7.53 1dkuB1 LEU 297 HA -0.06 0.12 0.36 -0.75 4.35 4.02 1dkuB1 LEU 297 HB2 -0.07 0.02 0.07 -0.04 1.64 1.62 1dkuB1 LEU 297 HB3 -0.05 0.05 0.11 -0.04 1.64 1.70 1dkuB1 LEU 297 HG -0.08 -0.03 -0.26 -0.04 1.64 1.23 1dkuB1 LEU 297 HD13 -0.19 0.01 0.04 -0.04 0.93 0.75 1dkuB1 LEU 297 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.67 1dkuB1 LEU 298 H -0.02 0.54 -0.10 -0.55 8.37 8.25 1dkuB1 LEU 298 HA -0.01 0.03 0.31 -0.75 4.35 3.93 1dkuB1 LEU 298 HB2 0.00 0.06 0.05 -0.04 1.64 1.71 1dkuB1 LEU 298 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.52 1dkuB1 LEU 298 HG 0.01 0.09 -0.02 -0.04 1.64 1.68 1dkuB1 LEU 298 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 1dkuB1 LEU 298 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.70 1dkuB1 ALA 299 H -0.02 0.57 -0.10 -0.55 8.40 8.30 1dkuB1 ALA 299 HA -0.05 0.02 0.38 -0.75 4.34 3.94 1dkuB1 ALA 299 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1dkuB1 GLU 300 H -0.01 0.49 -0.26 -0.55 8.60 8.27 1dkuB1 GLU 300 HA 0.01 0.05 0.40 -0.75 4.29 3.99 1dkuB1 GLU 300 HB2 0.03 0.02 0.07 -0.04 2.09 2.17 1dkuB1 GLU 300 HB3 0.00 0.12 0.12 -0.04 1.99 2.19 1dkuB1 GLU 300 HG2 0.13 -0.00 -0.07 -0.04 2.34 2.36 1dkuB1 GLU 300 HG3 0.11 -0.04 -0.20 -0.04 2.34 2.17 1dkuB1 ALA 301 H -0.01 0.38 -0.27 -0.55 8.40 7.96 1dkuB1 ALA 301 HA 0.04 0.01 0.48 -0.75 4.34 4.11 1dkuB1 ALA 301 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1dkuB1 ILE 302 H -0.03 0.61 -0.16 -0.55 8.25 8.12 1dkuB1 ILE 302 HA -0.07 -0.02 0.30 -0.75 4.18 3.63 1dkuB1 ILE 302 HB -0.13 0.16 0.18 -0.04 1.89 2.05 1dkuB1 ILE 302 HG12 -0.08 -0.05 -0.07 -0.04 1.49 1.25 1dkuB1 ILE 302 HG13 -0.03 0.10 -0.01 -0.04 1.21 1.23 1dkuB1 ILE 302 HG23 -0.61 -0.01 -0.18 -0.04 0.93 0.09 1dkuB1 ILE 302 HD13 -0.08 -0.03 -0.14 -0.04 0.88 0.59 1dkuB1 ILE 303 H -0.05 0.56 -0.12 -0.55 8.25 8.09 1dkuB1 ILE 303 HA -0.03 0.03 0.25 -0.75 4.18 3.68 1dkuB1 ILE 303 HB -0.01 0.05 0.13 -0.04 1.89 2.02 1dkuB1 ILE 303 HG12 -0.02 0.02 -0.00 -0.04 1.49 1.44 1dkuB1 ILE 303 HG13 -0.03 -0.02 0.02 -0.04 1.21 1.13 1dkuB1 ILE 303 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.65 1dkuB1 ILE 303 HD13 -0.08 0.00 -0.00 -0.04 0.88 0.76 1dkuB1 ARG 304 H 0.03 0.54 -0.18 -0.55 8.46 8.30 1dkuB1 ARG 304 HA 0.04 -0.01 0.40 -0.75 4.34 4.02 1dkuB1 ARG 304 HB2 0.07 0.06 0.08 -0.04 1.90 2.07 1dkuB1 ARG 304 HB3 0.07 0.05 -0.25 -0.04 1.80 1.64 1dkuB1 ARG 304 HG2 0.04 -0.08 -0.04 -0.04 1.67 1.55 1dkuB1 ARG 304 HG3 0.07 0.23 0.08 -0.04 1.67 2.00 1dkuB1 ARG 304 HD2 0.18 -0.08 -0.03 -0.04 3.22 3.25 1dkuB1 ARG 304 HD3 0.14 0.36 -0.07 -0.04 3.22 3.61 1dkuB1 VAL 305 H 0.07 0.64 -0.21 -0.55 8.24 8.19 1dkuB1 VAL 305 HA 0.09 -0.01 0.32 -0.75 4.13 3.77 1dkuB1 VAL 305 HB 0.14 0.14 0.12 -0.04 2.12 2.47 1dkuB1 VAL 305 HG13 0.19 -0.02 -0.15 -0.04 0.97 0.95 1dkuB1 VAL 305 HG23 0.10 -0.02 -0.03 -0.04 0.95 0.96 1dkuB1 HIS 306 H 0.14 0.62 -0.17 -0.55 8.41 8.45 1dkuB1 HIS 306 HA 0.12 0.04 0.37 -0.75 4.63 4.40 1dkuB1 HIS 306 HB2 -0.04 -0.02 0.01 -0.04 3.26 3.17 1dkuB1 HIS 306 HB3 -0.03 0.06 0.06 -0.04 3.20 3.24 1dkuB1 HIS 306 HD2 0.01 0.01 -0.15 -0.04 6.97 6.79 1dkuB1 HIS 306 HE1 0.11 0.04 -0.13 -0.04 7.75 7.73 1dkuB1 GLU 307 H 0.07 0.65 -0.11 -0.55 8.60 8.66 1dkuB1 GLU 307 HA -0.04 0.11 0.72 -0.75 4.29 4.33 1dkuB1 GLU 307 HB2 0.02 -0.07 -0.01 -0.04 2.09 1.98 1dkuB1 GLU 307 HB3 0.01 -0.07 0.11 -0.04 1.99 2.01 1dkuB1 GLU 307 HG2 0.10 0.12 0.02 -0.04 2.34 2.53 1dkuB1 GLU 307 HG3 0.04 -0.10 -0.10 -0.04 2.34 2.13 1dkuB1 GLN 308 H 0.01 0.26 -0.80 -0.55 8.47 7.39 1dkuB1 GLN 308 HA 0.02 0.05 0.31 -0.75 4.36 4.00 1dkuB1 GLN 308 HB2 -0.01 0.03 -0.33 -0.04 2.15 1.79 1dkuB1 GLN 308 HB3 0.00 -0.11 0.12 -0.04 2.02 2.00 1dkuB1 GLN 308 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 1dkuB1 GLN 308 HG3 -0.04 0.14 -0.10 -0.04 2.39 2.36 1dkuB1 GLN 308 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 1dkuB1 GLN 308 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 1dkuB1 GLN 309 H 0.03 0.53 -0.09 -0.55 8.47 8.40 1dkuB1 GLN 309 HA 0.02 0.13 0.79 -0.75 4.36 4.54 1dkuB1 GLN 309 HB2 0.03 -0.05 -0.06 -0.04 2.15 2.03 1dkuB1 GLN 309 HB3 0.00 -0.09 0.08 -0.04 2.02 1.97 1dkuB1 GLN 309 HG2 -0.00 0.07 -0.09 -0.04 2.40 2.33 1dkuB1 GLN 309 HG3 0.01 0.03 -0.24 -0.04 2.39 2.15 1dkuB1 GLN 309 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 1dkuB1 GLN 309 HE22 0.00 0.06 -0.04 -0.04 7.69 7.68 1dkuB1 SER 310 H 0.03 0.11 0.11 -0.55 8.46 8.17 1dkuB1 SER 310 HA 0.06 0.04 0.41 -0.75 4.49 4.26 1dkuB1 SER 310 HB2 0.05 0.09 0.12 -0.04 3.95 4.16 1dkuB1 SER 310 HB3 0.06 0.04 0.13 -0.04 3.93 4.12 1dkuB1 VAL 311 H 0.10 0.14 0.20 -0.55 8.24 8.14 1dkuB1 VAL 311 HA 0.16 0.23 0.71 -0.75 4.13 4.47 1dkuB1 VAL 311 HB 0.13 0.00 0.10 -0.04 2.12 2.32 1dkuB1 VAL 311 HG13 0.23 -0.01 -0.10 -0.04 0.97 1.04 1dkuB1 VAL 311 HG23 0.10 0.06 -0.04 -0.04 0.95 1.02 1dkuB1 SER 312 H 0.14 0.09 0.03 -0.55 8.46 8.16 1dkuB1 SER 312 HA 0.33 0.07 0.21 -0.75 4.49 4.34 1dkuB1 SER 312 HB2 0.09 0.02 0.04 -0.04 3.95 4.05 1dkuB1 SER 312 HB3 0.05 0.04 0.05 -0.04 3.93 4.04 1dkuB1 TYR 313 H 0.26 0.08 -0.84 -0.55 8.29 7.24 1dkuB1 TYR 313 HA 0.07 0.07 0.34 -0.75 4.56 4.28 1dkuB1 TYR 313 HB2 0.03 -0.02 -0.01 -0.04 3.06 3.03 1dkuB1 TYR 313 HB3 0.04 0.09 -0.11 -0.04 2.98 2.96 1dkuB1 TYR 313 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 1dkuB1 TYR 313 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.73 1dkuB1 LEU 314 H -0.03 0.55 -0.28 -0.55 8.37 8.06 1dkuB1 LEU 314 HA -0.67 0.09 0.53 -0.75 4.35 3.55 1dkuB1 LEU 314 HB2 -0.36 0.07 -0.00 -0.04 1.64 1.31 1dkuB1 LEU 314 HB3 -0.41 -0.09 0.06 -0.04 1.64 1.15 1dkuB1 LEU 314 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 1dkuB1 LEU 314 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1dkuB1 LEU 314 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 1dkuB1 PHE 315 H 0.11 0.34 -0.49 -0.55 8.34 7.75 1dkuB1 PHE 315 HA -0.09 0.09 0.58 -0.75 4.62 4.44 1dkuB1 PHE 315 HB2 -0.05 0.21 0.12 -0.04 3.15 3.39 1dkuB1 PHE 315 HB3 -0.05 -0.04 0.07 -0.04 3.06 2.99 1dkuB1 PHE 315 HD2 -0.06 0.01 0.00 -0.04 7.28 7.20 1dkuB1 PHE 315 HE2 -0.07 -0.03 -0.07 -0.04 7.38 7.17 1dkuB1 PHE 315 HZ -0.03 0.14 -0.09 -0.04 7.32 7.30