============================================================================= 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 12.511 82.325 33.659 -99.200 -91.000 PHE 33 1.000 11.451 95.785 46.991 -99.200 -91.000 TYR 52 0.840 14.153 72.477 32.259 -99.200 -91.000 HIS 64 0.900 23.776 82.956 45.765 -99.200 -91.000 TYR 89 0.840 28.322 73.851 46.914 -99.200 -91.000 TYR 90 0.840 21.105 69.935 48.146 -99.200 -91.000 TYR 92 0.840 22.710 75.768 54.857 -99.200 -91.000 PHE 108 1.000 17.618 73.920 48.829 -99.200 -91.000 HIS 126 0.900 29.814 65.660 52.105 -99.200 -91.000 PHE 133 1.000 18.656 63.848 53.193 -99.200 -91.000 PHE 134 1.000 15.473 67.210 46.736 -99.200 -91.000 HIS 140 0.900 24.174 62.616 42.628 -99.200 -91.000 TYR 150 0.840 43.521 68.599 33.628 -99.200 -91.000 PHE 151 1.000 44.094 65.092 38.012 -99.200 -91.000 HIS 166 0.900 39.246 59.066 59.338 -99.200 -91.000 TYR 230 0.840 49.706 67.008 39.302 -99.200 -91.000 HIS 235 0.900 30.096 70.567 43.916 -99.200 -91.000 PHE 271 1.000 41.473 77.482 38.697 -99.200 -91.000 HIS 288 0.900 11.459 70.594 27.152 -99.200 -91.000 TYR 295 0.840 24.455 57.597 25.558 -99.200 -91.000 PHE 297 1.000 23.752 58.772 35.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dkrA1 ASN 8 HA 0.04 -0.03 0.13 -0.75 4.76 4.15 1dkrA1 ASN 8 HB2 0.06 -0.02 0.03 -0.04 2.88 2.91 1dkrA1 ASN 8 HB3 0.13 0.00 -0.09 -0.04 2.79 2.79 1dkrA1 ASN 8 HD21 0.09 0.16 0.15 -0.04 7.03 7.39 1dkrA1 ASN 8 HD22 0.17 -0.06 0.08 -0.04 7.74 7.88 1dkrA1 LEU 9 H -0.04 0.25 0.11 -0.55 8.37 8.14 1dkrA1 LEU 9 HA 0.00 0.19 0.85 -0.75 4.35 4.64 1dkrA1 LEU 9 HB2 -0.60 0.00 0.04 -0.04 1.64 1.05 1dkrA1 LEU 9 HB3 -0.21 -0.01 0.12 -0.04 1.64 1.50 1dkrA1 LEU 9 HG -0.75 -0.00 -0.05 -0.04 1.64 0.79 1dkrA1 LEU 9 HD13 -0.30 -0.01 -0.12 -0.04 0.93 0.46 1dkrA1 LEU 9 HD23 -0.17 -0.01 -0.25 -0.04 0.89 0.41 1dkrA1 LYS 10 H 0.11 0.63 0.30 -0.55 8.42 8.90 1dkrA1 LYS 10 HA -0.10 0.19 0.85 -0.75 4.32 4.51 1dkrA1 LYS 10 HB2 0.10 -0.03 0.04 -0.04 1.87 1.94 1dkrA1 LYS 10 HB3 -0.27 -0.07 -0.01 -0.04 1.79 1.40 1dkrA1 LYS 10 HG2 -0.01 0.13 -0.48 -0.04 1.46 1.06 1dkrA1 LYS 10 HG3 0.06 0.02 -0.20 -0.04 1.46 1.30 1dkrA1 LYS 10 HD2 0.01 0.06 -0.07 -0.04 1.69 1.65 1dkrA1 LYS 10 HD3 -0.01 -0.09 -0.07 -0.04 1.68 1.47 1dkrA1 LYS 10 HE2 -0.10 -0.10 -0.02 -0.04 2.99 2.73 1dkrA1 LYS 10 HE3 -0.14 0.04 0.05 -0.04 2.99 2.90 1dkrA1 ILE 11 H -0.20 0.28 0.13 -0.55 8.25 7.91 1dkrA1 ILE 11 HA 0.10 0.22 1.08 -0.75 4.18 4.83 1dkrA1 ILE 11 HB -0.08 -0.00 0.00 -0.04 1.89 1.77 1dkrA1 ILE 11 HG12 -0.03 0.04 -0.24 -0.04 1.49 1.22 1dkrA1 ILE 11 HG13 -0.09 0.03 -0.28 -0.04 1.21 0.82 1dkrA1 ILE 11 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.77 1dkrA1 ILE 11 HD13 -0.12 -0.00 -0.16 -0.04 0.88 0.56 1dkrA1 PHE 12 H 0.27 0.74 0.36 -0.55 8.34 9.16 1dkrA1 PHE 12 HA 0.03 0.11 0.99 -0.75 4.62 5.00 1dkrA1 PHE 12 HB2 0.04 0.01 0.04 -0.04 3.15 3.20 1dkrA1 PHE 12 HB3 0.03 0.04 -0.03 -0.04 3.06 3.05 1dkrA1 PHE 12 HD2 0.03 0.10 -0.16 -0.04 7.28 7.20 1dkrA1 PHE 12 HE2 0.02 0.05 -0.28 -0.04 7.38 7.13 1dkrA1 PHE 12 HZ 0.02 0.07 -0.13 -0.04 7.32 7.24 1dkrA1 SER 13 H 0.17 0.29 0.21 -0.55 8.46 8.58 1dkrA1 SER 13 HA 0.09 0.18 1.04 -0.75 4.49 5.05 1dkrA1 SER 13 HB2 0.05 -0.02 -0.07 -0.04 3.95 3.87 1dkrA1 SER 13 HB3 0.05 0.02 0.08 -0.04 3.93 4.04 1dkrA1 LEU 14 H 0.05 0.29 0.19 -0.55 8.37 8.35 1dkrA1 LEU 14 HA 0.06 0.23 0.78 -0.75 4.35 4.67 1dkrA1 LEU 14 HB2 0.05 -0.00 0.07 -0.04 1.64 1.71 1dkrA1 LEU 14 HB3 0.07 -0.13 0.15 -0.04 1.64 1.69 1dkrA1 LEU 14 HG 0.06 -0.03 -0.40 -0.04 1.64 1.24 1dkrA1 LEU 14 HD13 0.05 0.00 -0.23 -0.04 0.93 0.71 1dkrA1 LEU 14 HD23 0.03 0.04 -0.06 -0.04 0.89 0.86 1dkrA1 ASN 15 H 0.08 0.15 0.12 -0.55 8.53 8.33 1dkrA1 ASN 15 HA 0.04 0.20 0.40 -0.75 4.76 4.64 1dkrA1 ASN 15 HB2 0.20 -0.02 0.09 -0.04 2.88 3.11 1dkrA1 ASN 15 HB3 0.14 0.05 0.10 -0.04 2.79 3.04 1dkrA1 ASN 15 HD21 0.03 0.10 -0.01 -0.04 7.03 7.11 1dkrA1 ASN 15 HD22 0.07 -0.03 0.01 -0.04 7.74 7.75 1dkrA1 SER 16 H -0.16 0.04 -0.12 -0.55 8.46 7.68 1dkrA1 SER 16 HA -0.50 0.14 0.28 -0.75 4.49 3.65 1dkrA1 SER 16 HB2 -0.33 -0.07 0.10 -0.04 3.95 3.61 1dkrA1 SER 16 HB3 -0.77 0.14 0.22 -0.04 3.93 3.48 1dkrA1 ASN 17 H -0.05 0.12 -0.16 -0.55 8.53 7.90 1dkrA1 ASN 17 HA -0.01 0.23 0.83 -0.75 4.76 5.05 1dkrA1 ASN 17 HB2 -0.02 0.00 -0.21 -0.04 2.88 2.61 1dkrA1 ASN 17 HB3 0.00 -0.04 0.15 -0.04 2.79 2.86 1dkrA1 ASN 17 HD21 0.02 0.31 -0.28 -0.04 7.03 7.05 1dkrA1 ASN 17 HD22 0.03 0.17 -0.23 -0.04 7.74 7.67 1dkrA1 PRO 18 HA 0.01 0.07 0.44 -0.51 4.44 4.45 1dkrA1 PRO 18 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 1dkrA1 PRO 18 HB3 0.02 0.12 0.07 -0.04 2.02 2.18 1dkrA1 PRO 18 HG2 0.01 -0.04 0.08 -0.04 2.03 2.04 1dkrA1 PRO 18 HG3 0.02 0.12 0.04 -0.04 2.03 2.16 1dkrA1 PRO 18 HD2 0.00 0.23 -0.11 -0.04 3.68 3.76 1dkrA1 PRO 18 HD3 0.00 0.21 -0.18 -0.04 3.65 3.64 1dkrA1 GLU 19 H 0.01 0.16 -0.18 -0.55 8.60 8.04 1dkrA1 GLU 19 HA 0.01 0.12 0.45 -0.75 4.29 4.11 1dkrA1 GLU 19 HB2 0.01 -0.02 0.04 -0.04 2.09 2.09 1dkrA1 GLU 19 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 1dkrA1 GLU 19 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1dkrA1 GLU 19 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1dkrA1 LEU 20 H 0.01 0.16 -0.17 -0.55 8.37 7.82 1dkrA1 LEU 20 HA 0.01 0.03 0.46 -0.75 4.35 4.10 1dkrA1 LEU 20 HB2 0.02 0.09 0.08 -0.04 1.64 1.79 1dkrA1 LEU 20 HB3 0.02 0.09 0.10 -0.04 1.64 1.81 1dkrA1 LEU 20 HG 0.03 0.01 -0.23 -0.04 1.64 1.41 1dkrA1 LEU 20 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1dkrA1 LEU 20 HD23 0.05 0.05 -0.08 -0.04 0.89 0.87 1dkrA1 ALA 21 H 0.02 0.42 -0.16 -0.55 8.40 8.14 1dkrA1 ALA 21 HA 0.02 -0.00 0.27 -0.75 4.34 3.88 1dkrA1 ALA 21 HB3 0.02 0.05 0.06 -0.04 1.41 1.51 1dkrA1 LYS 22 H 0.01 0.43 -0.23 -0.55 8.42 8.08 1dkrA1 LYS 22 HA -0.01 0.03 0.42 -0.75 4.32 4.01 1dkrA1 LYS 22 HB2 0.00 0.06 0.13 -0.04 1.87 2.02 1dkrA1 LYS 22 HB3 0.00 0.05 0.18 -0.04 1.79 1.98 1dkrA1 LYS 22 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 1dkrA1 LYS 22 HG3 -0.00 0.00 -0.07 -0.04 1.46 1.35 1dkrA1 LYS 22 HD2 -0.01 -0.06 0.10 -0.04 1.69 1.67 1dkrA1 LYS 22 HD3 -0.01 -0.02 0.08 -0.04 1.68 1.69 1dkrA1 LYS 22 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 1dkrA1 LYS 22 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1dkrA1 GLU 23 H 0.00 0.56 -0.06 -0.55 8.60 8.56 1dkrA1 GLU 23 HA -0.01 0.03 0.36 -0.75 4.29 3.91 1dkrA1 GLU 23 HB2 0.00 0.04 0.15 -0.04 2.09 2.23 1dkrA1 GLU 23 HB3 0.00 0.07 0.20 -0.04 1.99 2.23 1dkrA1 GLU 23 HG2 -0.00 -0.01 -0.23 -0.04 2.34 2.05 1dkrA1 GLU 23 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1dkrA1 ILE 24 H 0.00 0.58 -0.15 -0.55 8.25 8.13 1dkrA1 ILE 24 HA -0.01 -0.01 0.42 -0.75 4.18 3.83 1dkrA1 ILE 24 HB 0.00 0.12 0.08 -0.04 1.89 2.05 1dkrA1 ILE 24 HG12 0.01 -0.00 0.03 -0.04 1.49 1.48 1dkrA1 ILE 24 HG13 0.01 -0.05 0.03 -0.04 1.21 1.16 1dkrA1 ILE 24 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1dkrA1 ILE 24 HD13 0.03 -0.03 -0.17 -0.04 0.88 0.67 1dkrA1 ALA 25 H -0.02 0.58 -0.11 -0.55 8.40 8.30 1dkrA1 ALA 25 HA -0.05 -0.04 0.36 -0.75 4.34 3.86 1dkrA1 ALA 25 HB3 -0.04 0.06 0.04 -0.04 1.41 1.44 1dkrA1 ASP 26 H -0.02 0.59 -0.11 -0.55 8.40 8.31 1dkrA1 ASP 26 HA -0.02 0.04 0.44 -0.75 4.63 4.33 1dkrA1 ASP 26 HB2 -0.01 0.09 0.17 -0.04 2.71 2.92 1dkrA1 ASP 26 HB3 -0.01 -0.04 0.00 -0.04 2.70 2.61 1dkrA1 ILE 27 H -0.02 0.44 -0.11 -0.55 8.25 8.01 1dkrA1 ILE 27 HA -0.02 0.02 0.34 -0.75 4.18 3.77 1dkrA1 ILE 27 HB -0.02 0.04 0.13 -0.04 1.89 2.00 1dkrA1 ILE 27 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.40 1dkrA1 ILE 27 HG13 -0.01 0.30 0.10 -0.04 1.21 1.56 1dkrA1 ILE 27 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1dkrA1 ILE 27 HD13 -0.01 -0.05 -0.20 -0.04 0.88 0.59 1dkrA1 VAL 28 H -0.04 0.49 -0.05 -0.55 8.24 8.09 1dkrA1 VAL 28 HA -0.04 0.05 0.53 -0.75 4.13 3.91 1dkrA1 VAL 28 HB -0.08 -0.03 0.05 -0.04 2.12 2.02 1dkrA1 VAL 28 HG13 -0.07 0.06 0.03 -0.04 0.97 0.94 1dkrA1 VAL 28 HG23 -0.10 -0.01 -0.22 -0.04 0.95 0.58 1dkrA1 GLY 29 H -0.04 0.45 -0.24 -0.55 8.43 8.06 1dkrA1 GLY 29 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 1dkrA1 GLY 29 HA3 -0.03 0.12 0.79 -0.51 4.01 4.38 1dkrA1 VAL 30 H -0.05 0.48 0.19 -0.55 8.24 8.31 1dkrA1 VAL 30 HA -0.05 0.18 0.84 -0.75 4.13 4.34 1dkrA1 VAL 30 HB -0.09 0.10 0.06 -0.04 2.12 2.15 1dkrA1 VAL 30 HG13 -0.08 0.03 -0.18 -0.04 0.97 0.70 1dkrA1 VAL 30 HG23 -0.09 -0.05 -0.17 -0.04 0.95 0.61 1dkrA1 GLN 31 H -0.06 0.18 0.16 -0.55 8.47 8.21 1dkrA1 GLN 31 HA -0.04 0.06 0.64 -0.75 4.36 4.27 1dkrA1 GLN 31 HB2 -0.05 -0.02 0.12 -0.04 2.15 2.16 1dkrA1 GLN 31 HB3 -0.06 0.16 -0.08 -0.04 2.02 2.01 1dkrA1 GLN 31 HG2 -0.03 -0.02 0.05 -0.04 2.40 2.35 1dkrA1 GLN 31 HG3 -0.03 -0.00 -0.02 -0.04 2.39 2.29 1dkrA1 GLN 31 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1dkrA1 GLN 31 HE22 -0.03 0.10 -0.03 -0.04 7.69 7.68 1dkrA1 LEU 32 H -0.05 0.04 0.12 -0.55 8.37 7.94 1dkrA1 LEU 32 HA -0.14 0.16 0.48 -0.75 4.35 4.11 1dkrA1 LEU 32 HB2 -0.04 -0.03 0.13 -0.04 1.64 1.66 1dkrA1 LEU 32 HB3 -0.05 -0.02 0.12 -0.04 1.64 1.65 1dkrA1 LEU 32 HG -0.04 -0.00 0.00 -0.04 1.64 1.56 1dkrA1 LEU 32 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1dkrA1 LEU 32 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 1dkrA1 GLY 33 H -0.50 0.74 0.40 -0.55 8.43 8.52 1dkrA1 GLY 33 HA2 -0.31 0.07 0.42 -0.51 4.01 3.68 1dkrA1 GLY 33 HA3 -1.17 -0.01 0.22 -0.51 4.01 2.54 1dkrA1 LYS 34 H 0.01 0.15 0.07 -0.55 8.42 8.10 1dkrA1 LYS 34 HA 0.05 0.16 0.57 -0.75 4.32 4.34 1dkrA1 LYS 34 HB2 0.08 -0.10 0.05 -0.04 1.87 1.86 1dkrA1 LYS 34 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 1dkrA1 LYS 34 HG2 -0.00 0.06 -0.02 -0.04 1.46 1.45 1dkrA1 LYS 34 HG3 0.02 0.01 -0.00 -0.04 1.46 1.44 1dkrA1 LYS 34 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1dkrA1 LYS 34 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1dkrA1 LYS 34 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1dkrA1 LYS 34 HE3 0.03 0.08 -0.13 -0.04 2.99 2.93 1dkrA1 CYS 35 H 0.13 0.39 0.28 -0.55 8.50 8.75 1dkrA1 CYS 35 HA 0.10 0.07 1.09 -0.75 4.58 5.08 1dkrA1 CYS 35 HB2 0.01 -0.01 0.04 -0.04 2.97 2.98 1dkrA1 CYS 35 HB3 0.29 -0.01 -0.18 -0.04 2.97 3.03 1dkrA1 SER 36 H 0.02 0.46 0.33 -0.55 8.46 8.72 1dkrA1 SER 36 HA 0.01 0.15 0.91 -0.75 4.49 4.81 1dkrA1 SER 36 HB2 0.01 0.04 -0.09 -0.04 3.95 3.86 1dkrA1 SER 36 HB3 -0.01 -0.07 0.19 -0.04 3.93 4.01 1dkrA1 VAL 37 H -0.01 0.21 0.10 -0.55 8.24 8.00 1dkrA1 VAL 37 HA -0.03 0.29 1.07 -0.75 4.13 4.71 1dkrA1 VAL 37 HB 0.01 -0.00 0.17 -0.04 2.12 2.25 1dkrA1 VAL 37 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 1dkrA1 VAL 37 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 1dkrA1 THR 38 H -0.11 0.69 0.15 -0.55 8.28 8.46 1dkrA1 THR 38 HA -0.13 0.10 0.59 -0.75 4.39 4.19 1dkrA1 THR 38 HB -0.38 0.02 0.08 -0.04 4.32 4.00 1dkrA1 THR 38 HG23 -0.54 -0.01 -0.30 -0.04 1.22 0.32 1dkrA1 ARG 39 H -0.13 0.26 0.14 -0.55 8.46 8.17 1dkrA1 ARG 39 HA -0.06 0.25 0.87 -0.75 4.34 4.64 1dkrA1 ARG 39 HB2 -0.03 -0.04 -0.05 -0.04 1.90 1.75 1dkrA1 ARG 39 HB3 -0.03 -0.04 0.15 -0.04 1.80 1.84 1dkrA1 ARG 39 HG2 0.02 0.12 -0.12 -0.04 1.67 1.66 1dkrA1 ARG 39 HG3 0.02 0.10 -0.14 -0.04 1.67 1.62 1dkrA1 ARG 39 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.10 1dkrA1 ARG 39 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 1dkrA1 PHE 40 H 0.13 0.56 0.11 -0.55 8.34 8.58 1dkrA1 PHE 40 HA 0.00 0.11 0.60 -0.75 4.62 4.58 1dkrA1 PHE 40 HB2 0.00 -0.11 -0.01 -0.04 3.15 3.00 1dkrA1 PHE 40 HB3 0.00 -0.08 0.11 -0.04 3.06 3.04 1dkrA1 PHE 40 HD2 0.00 0.02 -0.15 -0.04 7.28 7.12 1dkrA1 PHE 40 HE2 0.00 0.04 -0.18 -0.04 7.38 7.20 1dkrA1 PHE 40 HZ 0.00 0.04 -0.09 -0.04 7.32 7.23 1dkrA1 SER 41 H 0.17 0.14 0.13 -0.55 8.46 8.36 1dkrA1 SER 41 HA 0.06 0.17 0.29 -0.75 4.49 4.25 1dkrA1 SER 41 HB2 0.04 0.04 0.06 -0.04 3.95 4.05 1dkrA1 SER 41 HB3 0.05 0.04 0.11 -0.04 3.93 4.09 1dkrA1 ASP 42 H 0.08 0.03 -0.18 -0.55 8.40 7.78 1dkrA1 ASP 42 HA 0.03 0.19 0.51 -0.75 4.63 4.61 1dkrA1 ASP 42 HB2 0.00 0.05 0.14 -0.04 2.71 2.87 1dkrA1 ASP 42 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 1dkrA1 GLY 43 H 0.09 0.40 -0.62 -0.55 8.43 7.76 1dkrA1 GLY 43 HA2 0.04 0.05 0.25 -0.51 4.01 3.84 1dkrA1 GLY 43 HA3 0.04 0.16 0.74 -0.51 4.01 4.43 1dkrA1 GLU 44 H 0.12 -0.04 -0.25 -0.55 8.60 7.88 1dkrA1 GLU 44 HA 0.09 0.12 0.48 -0.75 4.29 4.22 1dkrA1 GLU 44 HB2 0.22 -0.07 -0.05 -0.04 2.09 2.14 1dkrA1 GLU 44 HB3 0.12 0.08 0.04 -0.04 1.99 2.19 1dkrA1 GLU 44 HG2 0.03 0.06 -0.09 -0.04 2.34 2.30 1dkrA1 GLU 44 HG3 0.02 -0.09 -0.09 -0.04 2.34 2.14 1dkrA1 VAL 45 H 0.11 0.15 0.20 -0.55 8.24 8.15 1dkrA1 VAL 45 HA 0.01 0.29 1.08 -0.75 4.13 4.75 1dkrA1 VAL 45 HB 0.04 -0.05 0.10 -0.04 2.12 2.18 1dkrA1 VAL 45 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.73 1dkrA1 VAL 45 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 1dkrA1 GLN 46 H -0.13 0.82 0.28 -0.55 8.47 8.89 1dkrA1 GLN 46 HA 0.05 0.15 0.69 -0.75 4.36 4.51 1dkrA1 GLN 46 HB2 0.32 -0.06 -0.14 -0.04 2.15 2.23 1dkrA1 GLN 46 HB3 -0.04 -0.05 -0.01 -0.04 2.02 1.88 1dkrA1 GLN 46 HG2 0.06 0.19 0.08 -0.04 2.40 2.68 1dkrA1 GLN 46 HG3 0.12 0.03 0.16 -0.04 2.39 2.66 1dkrA1 GLN 46 HE21 0.08 -0.04 -0.02 -0.04 6.97 6.95 1dkrA1 GLN 46 HE22 0.05 0.15 -0.02 -0.04 7.69 7.83 1dkrA1 ILE 47 H 0.01 0.17 0.12 -0.55 8.25 8.00 1dkrA1 ILE 47 HA -0.02 0.48 1.06 -0.75 4.18 4.95 1dkrA1 ILE 47 HB -0.02 0.02 0.01 -0.04 1.89 1.86 1dkrA1 ILE 47 HG12 -0.00 -0.13 -0.15 -0.04 1.49 1.17 1dkrA1 ILE 47 HG13 -0.01 0.01 -0.17 -0.04 1.21 1.00 1dkrA1 ILE 47 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.71 1dkrA1 ILE 47 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 1dkrA1 ASN 48 H -0.01 0.39 0.30 -0.55 8.53 8.66 1dkrA1 ASN 48 HA -0.01 0.15 0.61 -0.75 4.76 4.75 1dkrA1 ASN 48 HB2 -0.00 -0.07 0.03 -0.04 2.88 2.80 1dkrA1 ASN 48 HB3 0.01 0.07 -0.07 -0.04 2.79 2.76 1dkrA1 ASN 48 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.94 1dkrA1 ASN 48 HD22 0.01 -0.03 -0.08 -0.04 7.74 7.60 1dkrA1 ILE 49 H -0.01 0.22 0.06 -0.55 8.25 7.97 1dkrA1 ILE 49 HA 0.02 0.05 0.79 -0.75 4.18 4.28 1dkrA1 ILE 49 HB 0.01 0.04 0.16 -0.04 1.89 2.05 1dkrA1 ILE 49 HG12 -0.05 -0.04 -0.01 -0.04 1.49 1.35 1dkrA1 ILE 49 HG13 -0.08 0.09 -0.10 -0.04 1.21 1.07 1dkrA1 ILE 49 HG23 0.05 -0.02 0.01 -0.04 0.93 0.93 1dkrA1 ILE 49 HD13 -0.22 -0.02 -0.14 -0.04 0.88 0.45 1dkrA1 GLU 50 H 0.09 0.51 0.23 -0.55 8.60 8.88 1dkrA1 GLU 50 HA 0.04 0.12 0.53 -0.75 4.29 4.22 1dkrA1 GLU 50 HB2 0.06 -0.03 -0.20 -0.04 2.09 1.88 1dkrA1 GLU 50 HB3 0.04 -0.02 0.08 -0.04 1.99 2.04 1dkrA1 GLU 50 HG2 0.03 0.02 -0.26 -0.04 2.34 2.09 1dkrA1 GLU 50 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.16 1dkrA1 GLU 51 H 0.09 0.20 -0.37 -0.55 8.60 7.96 1dkrA1 GLU 51 HA 0.04 0.10 0.64 -0.75 4.29 4.31 1dkrA1 GLU 51 HB2 0.05 0.09 0.02 -0.04 2.09 2.21 1dkrA1 GLU 51 HB3 0.04 0.04 -0.04 -0.04 1.99 1.99 1dkrA1 GLU 51 HG2 0.11 -0.05 -0.01 -0.04 2.34 2.35 1dkrA1 GLU 51 HG3 0.15 0.04 -0.11 -0.04 2.34 2.37 1dkrA1 SER 52 H 0.04 0.11 0.12 -0.55 8.46 8.17 1dkrA1 SER 52 HA 0.04 0.06 0.52 -0.75 4.49 4.35 1dkrA1 SER 52 HB2 0.03 0.00 0.15 -0.04 3.95 4.09 1dkrA1 SER 52 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 1dkrA1 ILE 53 H 0.05 0.20 0.21 -0.55 8.25 8.16 1dkrA1 ILE 53 HA 0.08 0.22 0.74 -0.75 4.18 4.46 1dkrA1 ILE 53 HB 0.12 -0.04 0.10 -0.04 1.89 2.04 1dkrA1 ILE 53 HG12 0.05 -0.08 -0.04 -0.04 1.49 1.38 1dkrA1 ILE 53 HG13 0.06 0.04 0.05 -0.04 1.21 1.32 1dkrA1 ILE 53 HG23 0.26 0.02 -0.22 -0.04 0.93 0.95 1dkrA1 ILE 53 HD13 0.02 0.03 -0.22 -0.04 0.88 0.67 1dkrA1 ARG 54 H 0.04 -0.04 -0.00 -0.55 8.46 7.90 1dkrA1 ARG 54 HA 0.02 0.40 0.43 -0.75 4.34 4.44 1dkrA1 ARG 54 HB2 0.02 -0.03 0.17 -0.04 1.90 2.01 1dkrA1 ARG 54 HB3 0.02 -0.07 0.14 -0.04 1.80 1.85 1dkrA1 ARG 54 HG2 0.02 -0.00 -0.11 -0.04 1.67 1.53 1dkrA1 ARG 54 HG3 0.01 0.11 0.08 -0.04 1.67 1.83 1dkrA1 ARG 54 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 1dkrA1 ARG 54 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1dkrA1 GLY 55 H 0.03 0.59 0.38 -0.55 8.43 8.88 1dkrA1 GLY 55 HA2 0.02 0.00 0.35 -0.51 4.01 3.88 1dkrA1 GLY 55 HA3 0.03 0.06 0.59 -0.51 4.01 4.18 1dkrA1 CYS 56 H 0.05 0.57 -0.13 -0.55 8.50 8.44 1dkrA1 CYS 56 HA 0.07 0.19 0.62 -0.75 4.58 4.71 1dkrA1 CYS 56 HB2 0.08 0.11 0.07 -0.04 2.97 3.19 1dkrA1 CYS 56 HB3 0.09 0.04 -0.11 -0.04 2.97 2.95 1dkrA1 ASP 57 H 0.12 0.59 0.33 -0.55 8.40 8.90 1dkrA1 ASP 57 HA 0.04 -0.05 0.86 -0.75 4.63 4.73 1dkrA1 ASP 57 HB2 0.29 0.04 0.26 -0.04 2.71 3.26 1dkrA1 ASP 57 HB3 0.17 -0.04 0.05 -0.04 2.70 2.83 1dkrA1 CYS 58 H -0.01 0.64 0.28 -0.55 8.50 8.87 1dkrA1 CYS 58 HA 0.20 0.27 1.09 -0.75 4.58 5.37 1dkrA1 CYS 58 HB2 0.04 0.01 0.17 -0.04 2.97 3.15 1dkrA1 CYS 58 HB3 0.25 -0.04 -0.07 -0.04 2.97 3.07 1dkrA1 TYR 59 H 0.32 0.69 0.43 -0.55 8.29 9.19 1dkrA1 TYR 59 HA 0.08 0.33 0.98 -0.75 4.56 5.20 1dkrA1 TYR 59 HB2 0.04 -0.02 0.13 -0.04 3.06 3.17 1dkrA1 TYR 59 HB3 0.05 -0.05 -0.02 -0.04 2.98 2.92 1dkrA1 TYR 59 HD2 0.03 0.03 -0.16 -0.04 7.15 7.01 1dkrA1 TYR 59 HE2 0.07 0.02 -0.14 -0.04 6.85 6.76 1dkrA1 ILE 60 H 0.12 0.58 0.37 -0.55 8.25 8.76 1dkrA1 ILE 60 HA 0.20 0.19 0.99 -0.75 4.18 4.80 1dkrA1 ILE 60 HB 0.07 -0.05 0.05 -0.04 1.89 1.92 1dkrA1 ILE 60 HG12 0.05 0.03 -0.24 -0.04 1.49 1.28 1dkrA1 ILE 60 HG13 0.05 0.04 -0.36 -0.04 1.21 0.89 1dkrA1 ILE 60 HG23 0.07 -0.01 -0.22 -0.04 0.93 0.73 1dkrA1 ILE 60 HD13 -0.03 0.00 -0.19 -0.04 0.88 0.62 1dkrA1 ILE 61 H 0.12 0.65 0.27 -0.55 8.25 8.74 1dkrA1 ILE 61 HA 0.09 0.28 1.07 -0.75 4.18 4.86 1dkrA1 ILE 61 HB 0.06 -0.03 0.21 -0.04 1.89 2.10 1dkrA1 ILE 61 HG12 0.09 0.01 -0.12 -0.04 1.49 1.43 1dkrA1 ILE 61 HG13 0.11 0.03 -0.20 -0.04 1.21 1.11 1dkrA1 ILE 61 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.79 1dkrA1 ILE 61 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 1dkrA1 GLN 62 H 0.07 0.75 0.28 -0.55 8.47 9.02 1dkrA1 GLN 62 HA -0.00 -0.09 0.63 -0.75 4.36 4.15 1dkrA1 GLN 62 HB2 0.05 0.01 -0.21 -0.04 2.15 1.96 1dkrA1 GLN 62 HB3 0.06 0.06 -0.05 -0.04 2.02 2.05 1dkrA1 GLN 62 HG2 0.06 0.05 -0.14 -0.04 2.40 2.33 1dkrA1 GLN 62 HG3 -0.02 0.22 -0.32 -0.04 2.39 2.23 1dkrA1 GLN 62 HE21 0.15 -0.15 0.07 -0.04 6.97 7.00 1dkrA1 GLN 62 HE22 0.12 0.39 0.11 -0.04 7.69 8.28 1dkrA1 SER 63 H -0.05 0.06 0.19 -0.55 8.46 8.12 1dkrA1 SER 63 HA 0.03 0.09 0.84 -0.75 4.49 4.70 1dkrA1 SER 63 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.02 1dkrA1 SER 63 HB3 0.09 -0.05 0.03 -0.04 3.93 3.95 1dkrA1 THR 64 H -0.09 0.63 0.20 -0.55 8.28 8.48 1dkrA1 THR 64 HA 0.01 0.22 0.80 -0.75 4.39 4.66 1dkrA1 THR 64 HB -0.26 -0.04 0.19 -0.04 4.32 4.18 1dkrA1 THR 64 HG23 -0.22 0.05 -0.15 -0.04 1.22 0.85 1dkrA1 SER 65 H 0.05 0.27 -0.54 -0.55 8.46 7.69 1dkrA1 SER 65 HA 0.20 0.04 0.56 -0.75 4.49 4.53 1dkrA1 SER 65 HB2 0.04 0.02 0.06 -0.04 3.95 4.03 1dkrA1 SER 65 HB3 0.12 -0.04 -0.07 -0.04 3.93 3.90 1dkrA1 ASP 66 H 0.05 0.13 0.09 -0.55 8.40 8.13 1dkrA1 ASP 66 HA 0.00 -0.26 0.38 -0.75 4.63 4.00 1dkrA1 ASP 66 HB2 0.00 -0.03 0.18 -0.04 2.71 2.82 1dkrA1 ASP 66 HB3 0.02 0.12 0.15 -0.04 2.70 2.95 1dkrA1 PRO 67 HA -0.05 -0.04 0.41 -0.51 4.44 4.25 1dkrA1 PRO 67 HB2 -0.13 -0.20 0.10 -0.04 2.28 2.01 1dkrA1 PRO 67 HB3 -0.07 0.08 0.11 -0.04 2.02 2.09 1dkrA1 PRO 67 HG2 -0.15 0.06 0.13 -0.04 2.03 2.03 1dkrA1 PRO 67 HG3 -0.07 0.08 0.06 -0.04 2.03 2.05 1dkrA1 PRO 67 HD2 -0.63 -0.01 0.28 -0.04 3.68 3.28 1dkrA1 PRO 67 HD3 -0.09 0.27 0.53 -0.04 3.65 4.32 1dkrA1 VAL 68 H -0.07 0.09 -0.02 -0.55 8.24 7.69 1dkrA1 VAL 68 HA 0.00 0.22 0.08 -0.75 4.13 3.68 1dkrA1 VAL 68 HB -0.21 -0.02 0.04 -0.04 2.12 1.88 1dkrA1 VAL 68 HG13 -0.33 -0.00 -0.00 -0.04 0.97 0.60 1dkrA1 VAL 68 HG23 -0.31 0.06 -0.02 -0.04 0.95 0.64 1dkrA1 ASN 69 H -0.02 0.08 -0.18 -0.55 8.53 7.87 1dkrA1 ASN 69 HA 0.08 0.10 0.31 -0.75 4.76 4.49 1dkrA1 ASN 69 HB2 0.02 0.02 0.02 -0.04 2.88 2.90 1dkrA1 ASN 69 HB3 0.05 0.08 0.04 -0.04 2.79 2.92 1dkrA1 ASN 69 HD21 0.13 0.02 0.00 -0.04 7.03 7.14 1dkrA1 ASN 69 HD22 0.05 0.05 0.01 -0.04 7.74 7.81 1dkrA1 GLU 70 H -0.09 0.15 -0.25 -0.55 8.60 7.86 1dkrA1 GLU 70 HA -0.03 0.12 0.61 -0.75 4.29 4.24 1dkrA1 GLU 70 HB2 -0.29 0.12 0.16 -0.04 2.09 2.04 1dkrA1 GLU 70 HB3 -0.14 0.03 0.02 -0.04 1.99 1.86 1dkrA1 GLU 70 HG2 -0.07 -0.11 0.03 -0.04 2.34 2.14 1dkrA1 GLU 70 HG3 -0.09 0.05 0.05 -0.04 2.34 2.31 1dkrA1 HIS 71 H -0.18 0.52 -0.04 -0.55 8.41 8.16 1dkrA1 HIS 71 HA 0.02 -0.02 0.39 -0.75 4.63 4.26 1dkrA1 HIS 71 HB2 -0.02 0.06 0.10 -0.04 3.26 3.36 1dkrA1 HIS 71 HB3 0.01 0.02 0.10 -0.04 3.20 3.29 1dkrA1 HIS 71 HD2 0.02 -0.12 -0.02 -0.04 6.97 6.80 1dkrA1 HIS 71 HE1 0.01 0.21 -0.13 -0.04 7.75 7.79 1dkrA1 ILE 72 H 0.07 0.56 -0.16 -0.55 8.25 8.17 1dkrA1 ILE 72 HA 0.17 0.04 0.36 -0.75 4.18 4.00 1dkrA1 ILE 72 HB 0.10 0.03 0.11 -0.04 1.89 2.09 1dkrA1 ILE 72 HG12 -0.17 -0.01 -0.00 -0.04 1.49 1.27 1dkrA1 ILE 72 HG13 -0.05 0.10 0.04 -0.04 1.21 1.26 1dkrA1 ILE 72 HG23 0.29 0.00 -0.16 -0.04 0.93 1.02 1dkrA1 ILE 72 HD13 0.09 -0.03 -0.10 -0.04 0.88 0.80 1dkrA1 MET 73 H 0.07 0.42 -0.20 -0.55 8.47 8.20 1dkrA1 MET 73 HA 0.06 0.05 0.46 -0.75 4.52 4.34 1dkrA1 MET 73 HB2 0.03 0.11 0.21 -0.04 2.15 2.47 1dkrA1 MET 73 HB3 0.04 -0.02 0.03 -0.04 2.03 2.03 1dkrA1 MET 73 HG2 0.05 0.06 0.10 -0.04 2.63 2.80 1dkrA1 MET 73 HG3 0.03 -0.01 0.05 -0.04 2.56 2.59 1dkrA1 MET 73 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 1dkrA1 GLU 74 H 0.06 0.59 -0.09 -0.55 8.60 8.62 1dkrA1 GLU 74 HA 0.04 0.05 0.41 -0.75 4.29 4.04 1dkrA1 GLU 74 HB2 0.05 -0.03 0.06 -0.04 2.09 2.12 1dkrA1 GLU 74 HB3 0.05 0.04 0.08 -0.04 1.99 2.11 1dkrA1 GLU 74 HG2 0.12 0.17 0.15 -0.04 2.34 2.75 1dkrA1 GLU 74 HG3 0.10 0.00 -0.06 -0.04 2.34 2.34 1dkrA1 LEU 75 H 0.09 0.39 -0.39 -0.55 8.37 7.91 1dkrA1 LEU 75 HA 0.05 0.01 0.33 -0.75 4.35 3.98 1dkrA1 LEU 75 HB2 0.10 -0.03 0.04 -0.04 1.64 1.71 1dkrA1 LEU 75 HB3 0.14 0.18 0.14 -0.04 1.64 2.06 1dkrA1 LEU 75 HG 0.07 0.03 -0.32 -0.04 1.64 1.38 1dkrA1 LEU 75 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1dkrA1 LEU 75 HD23 0.22 -0.01 -0.09 -0.04 0.89 0.97 1dkrA1 LEU 76 H 0.07 0.47 -0.09 -0.55 8.37 8.27 1dkrA1 LEU 76 HA 0.00 0.06 0.48 -0.75 4.35 4.14 1dkrA1 LEU 76 HB2 0.03 0.03 0.15 -0.04 1.64 1.82 1dkrA1 LEU 76 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 1dkrA1 LEU 76 HG 0.07 0.11 0.03 -0.04 1.64 1.81 1dkrA1 LEU 76 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.81 1dkrA1 LEU 76 HD23 -0.08 0.00 -0.13 -0.04 0.89 0.64 1dkrA1 ILE 77 H 0.02 0.63 -0.11 -0.55 8.25 8.25 1dkrA1 ILE 77 HA 0.00 0.06 0.52 -0.75 4.18 4.01 1dkrA1 ILE 77 HB 0.02 0.04 0.11 -0.04 1.89 2.02 1dkrA1 ILE 77 HG12 0.02 -0.02 0.05 -0.04 1.49 1.50 1dkrA1 ILE 77 HG13 0.02 0.07 0.09 -0.04 1.21 1.35 1dkrA1 ILE 77 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.87 1dkrA1 ILE 77 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.82 1dkrA1 MET 78 H -0.00 0.43 -0.32 -0.55 8.47 8.03 1dkrA1 MET 78 HA -0.06 0.00 0.42 -0.75 4.52 4.12 1dkrA1 MET 78 HB2 -0.04 -0.03 0.05 -0.04 2.15 2.08 1dkrA1 MET 78 HB3 -0.02 0.13 0.14 -0.04 2.03 2.24 1dkrA1 MET 78 HG2 -0.09 -0.02 -0.16 -0.04 2.63 2.31 1dkrA1 MET 78 HG3 -0.15 -0.00 -0.40 -0.04 2.56 1.97 1dkrA1 MET 78 HE3 -0.21 0.00 -0.17 -0.04 2.10 1.68 1dkrA1 VAL 79 H -0.02 0.49 -0.17 -0.55 8.24 7.99 1dkrA1 VAL 79 HA -0.05 -0.02 0.33 -0.75 4.13 3.64 1dkrA1 VAL 79 HB -0.02 0.14 0.06 -0.04 2.12 2.25 1dkrA1 VAL 79 HG13 -0.03 0.05 -0.36 -0.04 0.97 0.59 1dkrA1 VAL 79 HG23 -0.01 0.06 -0.03 -0.04 0.95 0.93 1dkrA1 ASP 80 H -0.02 0.34 -0.35 -0.55 8.40 7.81 1dkrA1 ASP 80 HA -0.02 0.18 0.49 -0.75 4.63 4.53 1dkrA1 ASP 80 HB2 -0.01 0.07 0.17 -0.04 2.71 2.89 1dkrA1 ASP 80 HB3 -0.01 0.08 0.19 -0.04 2.70 2.91 1dkrA1 ALA 81 H -0.04 0.44 -0.15 -0.55 8.40 8.11 1dkrA1 ALA 81 HA -0.02 0.03 0.39 -0.75 4.34 3.98 1dkrA1 ALA 81 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 1dkrA1 LEU 82 H -0.08 0.49 -0.20 -0.55 8.37 8.04 1dkrA1 LEU 82 HA -0.06 0.01 0.32 -0.75 4.35 3.86 1dkrA1 LEU 82 HB2 -0.07 0.10 0.06 -0.04 1.64 1.69 1dkrA1 LEU 82 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.48 1dkrA1 LEU 82 HG -0.21 0.12 -0.00 -0.04 1.64 1.51 1dkrA1 LEU 82 HD13 -0.21 -0.02 -0.16 -0.04 0.93 0.50 1dkrA1 LEU 82 HD23 -0.33 -0.02 -0.08 -0.04 0.89 0.42 1dkrA1 LYS 83 H -0.04 0.66 -0.11 -0.55 8.42 8.38 1dkrA1 LYS 83 HA -0.02 0.01 0.38 -0.75 4.32 3.95 1dkrA1 LYS 83 HB2 -0.02 0.10 0.20 -0.04 1.87 2.11 1dkrA1 LYS 83 HB3 -0.02 0.06 0.24 -0.04 1.79 2.04 1dkrA1 LYS 83 HG2 -0.01 -0.07 -0.03 -0.04 1.46 1.31 1dkrA1 LYS 83 HG3 -0.01 0.01 0.09 -0.04 1.46 1.51 1dkrA1 LYS 83 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.58 1dkrA1 LYS 83 HD3 -0.01 0.12 0.02 -0.04 1.68 1.77 1dkrA1 LYS 83 HE2 -0.01 0.06 0.05 -0.04 2.99 3.04 1dkrA1 LYS 83 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.82 1dkrA1 ARG 84 H -0.02 0.60 -0.15 -0.55 8.46 8.34 1dkrA1 ARG 84 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1dkrA1 ARG 84 HB2 -0.01 0.09 0.11 -0.04 1.90 2.05 1dkrA1 ARG 84 HB3 -0.01 -0.09 0.11 -0.04 1.80 1.77 1dkrA1 ARG 84 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.62 1dkrA1 ARG 84 HG3 -0.01 0.13 0.10 -0.04 1.67 1.84 1dkrA1 ARG 84 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1dkrA1 ARG 84 HD3 -0.00 -0.07 0.02 -0.04 3.22 3.13 1dkrA1 ALA 85 H -0.02 0.30 -0.60 -0.55 8.40 7.54 1dkrA1 ALA 85 HA 0.00 0.09 0.82 -0.75 4.34 4.49 1dkrA1 ALA 85 HB3 -0.01 -0.04 0.12 -0.04 1.41 1.44 1dkrA1 SER 86 H -0.00 0.37 -0.32 -0.55 8.46 7.96 1dkrA1 SER 86 HA 0.00 0.17 0.37 -0.75 4.49 4.27 1dkrA1 SER 86 HB2 0.01 0.03 -0.16 -0.04 3.95 3.79 1dkrA1 SER 86 HB3 0.01 -0.06 0.19 -0.04 3.93 4.02 1dkrA1 ALA 87 H -0.00 0.35 -0.01 -0.55 8.40 8.19 1dkrA1 ALA 87 HA 0.03 0.14 0.51 -0.75 4.34 4.26 1dkrA1 ALA 87 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.32 1dkrA1 LYS 88 H 0.03 0.62 0.19 -0.55 8.42 8.71 1dkrA1 LYS 88 HA 0.01 0.07 0.63 -0.75 4.32 4.29 1dkrA1 LYS 88 HB2 0.03 0.01 -0.26 -0.04 1.87 1.61 1dkrA1 LYS 88 HB3 0.04 -0.03 -0.28 -0.04 1.79 1.47 1dkrA1 LYS 88 HG2 0.01 -0.04 -0.13 -0.04 1.46 1.26 1dkrA1 LYS 88 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 1dkrA1 LYS 88 HD2 0.03 0.21 0.02 -0.04 1.69 1.91 1dkrA1 LYS 88 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 1dkrA1 LYS 88 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1dkrA1 LYS 88 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1dkrA1 THR 89 H 0.01 0.34 0.27 -0.55 8.28 8.34 1dkrA1 THR 89 HA -0.02 0.25 0.77 -0.75 4.39 4.63 1dkrA1 THR 89 HB -0.06 -0.05 0.02 -0.04 4.32 4.19 1dkrA1 THR 89 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.02 1dkrA1 ILE 90 H -0.05 0.22 0.10 -0.55 8.25 7.97 1dkrA1 ILE 90 HA -0.07 0.23 0.87 -0.75 4.18 4.46 1dkrA1 ILE 90 HB -0.04 0.04 0.15 -0.04 1.89 2.00 1dkrA1 ILE 90 HG12 -0.03 0.08 -0.35 -0.04 1.49 1.15 1dkrA1 ILE 90 HG13 -0.03 0.03 -0.34 -0.04 1.21 0.84 1dkrA1 ILE 90 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.72 1dkrA1 ILE 90 HD13 -0.03 0.02 -0.14 -0.04 0.88 0.69 1dkrA1 ASN 91 H -0.24 0.85 0.24 -0.55 8.53 8.84 1dkrA1 ASN 91 HA -0.11 0.12 0.87 -0.75 4.76 4.89 1dkrA1 ASN 91 HB2 -1.00 -0.03 0.04 -0.04 2.88 1.85 1dkrA1 ASN 91 HB3 -0.25 0.00 -0.11 -0.04 2.79 2.39 1dkrA1 ASN 91 HD21 -0.30 -0.04 -0.18 -0.04 7.03 6.47 1dkrA1 ASN 91 HD22 -1.22 0.05 -0.34 -0.04 7.74 6.19 1dkrA1 ILE 92 H -0.02 0.81 0.43 -0.55 8.25 8.92 1dkrA1 ILE 92 HA 0.05 0.13 0.96 -0.75 4.18 4.57 1dkrA1 ILE 92 HB 0.04 -0.05 0.16 -0.04 1.89 1.99 1dkrA1 ILE 92 HG12 -0.00 0.13 0.06 -0.04 1.49 1.63 1dkrA1 ILE 92 HG13 0.02 -0.02 -0.04 -0.04 1.21 1.12 1dkrA1 ILE 92 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.85 1dkrA1 ILE 92 HD13 0.01 0.00 -0.25 -0.04 0.88 0.60 1dkrA1 VAL 93 H 0.11 0.80 0.42 -0.55 8.24 9.01 1dkrA1 VAL 93 HA 0.11 0.13 0.94 -0.75 4.13 4.55 1dkrA1 VAL 93 HB 0.11 -0.06 0.16 -0.04 2.12 2.29 1dkrA1 VAL 93 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 1dkrA1 VAL 93 HG23 0.21 0.02 -0.15 -0.04 0.95 0.99 1dkrA1 ILE 94 H 0.11 0.77 0.24 -0.55 8.25 8.81 1dkrA1 ILE 94 HA 0.09 0.37 1.04 -0.75 4.18 4.93 1dkrA1 ILE 94 HB 0.17 -0.02 0.13 -0.04 1.89 2.13 1dkrA1 ILE 94 HG12 0.13 0.14 -0.08 -0.04 1.49 1.63 1dkrA1 ILE 94 HG13 0.12 -0.08 -0.53 -0.04 1.21 0.69 1dkrA1 ILE 94 HG23 0.07 -0.05 -0.22 -0.04 0.93 0.69 1dkrA1 ILE 94 HD13 0.26 -0.02 -0.10 -0.04 0.88 0.98 1dkrA1 PRO 95 HA 0.14 0.05 0.43 -0.51 4.44 4.55 1dkrA1 PRO 95 HB2 0.11 0.17 0.10 -0.04 2.28 2.62 1dkrA1 PRO 95 HB3 0.11 -0.04 0.04 -0.04 2.02 2.09 1dkrA1 PRO 95 HG2 0.06 0.02 -0.05 -0.04 2.03 2.03 1dkrA1 PRO 95 HG3 0.08 0.04 -0.12 -0.04 2.03 1.99 1dkrA1 PRO 95 HD2 0.07 0.01 -0.17 -0.04 3.68 3.55 1dkrA1 PRO 95 HD3 0.08 0.29 -0.21 -0.04 3.65 3.78 1dkrA1 TYR 96 H 0.12 0.13 -0.02 -0.55 8.29 7.97 1dkrA1 TYR 96 HA -0.25 0.28 0.82 -0.75 4.56 4.66 1dkrA1 TYR 96 HB2 -0.09 0.06 -0.21 -0.04 3.06 2.78 1dkrA1 TYR 96 HB3 -0.07 -0.05 -0.06 -0.04 2.98 2.76 1dkrA1 TYR 96 HD2 -0.71 0.03 -0.21 -0.04 7.15 6.22 1dkrA1 TYR 96 HE2 -0.10 -0.02 -0.11 -0.04 6.85 6.58 1dkrA1 TYR 97 H -0.34 0.27 -0.00 -0.55 8.29 7.67 1dkrA1 TYR 97 HA -0.32 0.14 0.75 -0.75 4.56 4.38 1dkrA1 TYR 97 HB2 -0.09 0.07 -0.02 -0.04 3.06 2.98 1dkrA1 TYR 97 HB3 -0.19 -0.11 0.18 -0.04 2.98 2.82 1dkrA1 TYR 97 HD2 0.01 -0.08 -0.20 -0.04 7.15 6.84 1dkrA1 TYR 97 HE2 0.38 0.00 -0.09 -0.04 6.85 7.10 1dkrA1 GLY 98 H -0.56 0.19 0.14 -0.55 8.43 7.66 1dkrA1 GLY 98 HA2 -0.51 -0.04 0.49 -0.51 4.01 3.44 1dkrA1 GLY 98 HA3 -0.40 0.26 0.36 -0.51 4.01 3.73 1dkrA1 TYR 99 H -0.23 0.11 0.17 -0.55 8.29 7.80 1dkrA1 TYR 99 HA -0.02 -0.01 0.32 -0.75 4.56 4.09 1dkrA1 TYR 99 HB2 -0.14 0.35 -0.07 -0.04 3.06 3.17 1dkrA1 TYR 99 HB3 0.01 -0.09 0.04 -0.04 2.98 2.90 1dkrA1 TYR 99 HD2 -0.11 0.03 -0.06 -0.04 7.15 6.96 1dkrA1 TYR 99 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.75 1dkrA1 ALA 100 H 0.04 0.20 -0.35 -0.55 8.40 7.74 1dkrA1 ALA 100 HA 0.20 0.16 0.29 -0.75 4.34 4.23 1dkrA1 ALA 100 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 1dkrA1 ARG 101 H -0.01 -0.02 -0.30 -0.55 8.46 7.58 1dkrA1 ARG 101 HA -0.28 0.18 0.64 -0.75 4.34 4.12 1dkrA1 ARG 101 HB2 -0.07 -0.05 0.02 -0.04 1.90 1.76 1dkrA1 ARG 101 HB3 -0.12 0.07 0.08 -0.04 1.80 1.79 1dkrA1 ARG 101 HG2 -0.31 0.03 0.04 -0.04 1.67 1.39 1dkrA1 ARG 101 HG3 -1.03 0.04 -0.02 -0.04 1.67 0.62 1dkrA1 ARG 101 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.09 1dkrA1 ARG 101 HD3 -0.07 -0.09 0.02 -0.04 3.22 3.03 1dkrA1 GLN 102 H 0.11 0.27 -0.52 -0.55 8.47 7.79 1dkrA1 GLN 102 HA 0.07 0.21 0.73 -0.75 4.36 4.62 1dkrA1 GLN 102 HB2 0.16 0.03 0.18 -0.04 2.15 2.48 1dkrA1 GLN 102 HB3 0.06 -0.27 0.25 -0.04 2.02 2.02 1dkrA1 GLN 102 HG2 0.04 0.10 0.07 -0.04 2.40 2.57 1dkrA1 GLN 102 HG3 0.07 0.07 0.02 -0.04 2.39 2.51 1dkrA1 GLN 102 HE21 0.26 0.00 0.02 -0.04 6.97 7.20 1dkrA1 GLN 102 HE22 0.14 -0.07 -0.05 -0.04 7.69 7.68 1dkrA1 ASP 103 H 0.12 0.34 -0.34 -0.55 8.40 7.97 1dkrA1 ASP 103 HA 0.29 0.09 0.84 -0.75 4.63 5.10 1dkrA1 ASP 103 HB2 0.15 -0.02 0.08 -0.04 2.71 2.89 1dkrA1 ASP 103 HB3 0.16 0.08 -0.07 -0.04 2.70 2.83 1dkrA1 ARG 104 H 0.09 0.24 0.07 -0.55 8.46 8.31 1dkrA1 ARG 104 HA 0.08 0.13 0.32 -0.75 4.34 4.11 1dkrA1 ARG 104 HB2 0.07 0.06 0.18 -0.04 1.90 2.17 1dkrA1 ARG 104 HB3 0.09 -0.03 -0.31 -0.04 1.80 1.50 1dkrA1 ARG 104 HG2 0.05 -0.02 -0.27 -0.04 1.67 1.39 1dkrA1 ARG 104 HG3 0.05 0.05 -0.02 -0.04 1.67 1.71 1dkrA1 ARG 104 HD2 0.07 -0.10 -0.01 -0.04 3.22 3.14 1dkrA1 ARG 104 HD3 0.05 0.01 -0.06 -0.04 3.22 3.18 1dkrA1 LYS 105 H 0.03 0.22 0.02 -0.55 8.42 8.13 1dkrA1 LYS 105 HA 0.02 0.23 0.66 -0.75 4.32 4.47 1dkrA1 LYS 105 HB2 0.01 -0.03 0.06 -0.04 1.87 1.86 1dkrA1 LYS 105 HB3 0.01 0.07 0.01 -0.04 1.79 1.83 1dkrA1 LYS 105 HG2 -0.00 0.02 -0.10 -0.04 1.46 1.34 1dkrA1 LYS 105 HG3 -0.01 -0.08 -0.24 -0.04 1.46 1.09 1dkrA1 LYS 105 HD2 -0.01 0.10 -0.06 -0.04 1.69 1.68 1dkrA1 LYS 105 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 1dkrA1 LYS 105 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1dkrA1 LYS 105 HE3 -0.00 -0.00 -0.18 -0.04 2.99 2.76 1dkrA1 SER 108 HA 0.01 -0.03 0.99 -0.75 4.49 4.69 1dkrA1 SER 108 HB2 0.00 -0.00 0.15 -0.04 3.95 4.06 1dkrA1 SER 108 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 1dkrA1 ARG 109 H 0.00 0.19 -0.02 -0.55 8.46 8.08 1dkrA1 ARG 109 HA -0.00 0.24 0.68 -0.75 4.34 4.49 1dkrA1 ARG 109 HB2 -0.00 -0.04 0.14 -0.04 1.90 1.96 1dkrA1 ARG 109 HB3 -0.01 -0.02 0.20 -0.04 1.80 1.93 1dkrA1 ARG 109 HG2 -0.00 0.03 0.08 -0.04 1.67 1.74 1dkrA1 ARG 109 HG3 -0.00 0.03 -0.20 -0.04 1.67 1.45 1dkrA1 ARG 109 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1dkrA1 ARG 109 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 1dkrA1 GLU 110 H -0.00 0.10 -0.31 -0.55 8.60 7.85 1dkrA1 GLU 110 HA -0.00 0.15 0.74 -0.75 4.29 4.41 1dkrA1 GLU 110 HB2 0.01 -0.04 0.12 -0.04 2.09 2.13 1dkrA1 GLU 110 HB3 0.01 0.06 0.18 -0.04 1.99 2.20 1dkrA1 GLU 110 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1dkrA1 GLU 110 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 1dkrA1 PRO 111 HA -0.04 0.18 0.53 -0.51 4.44 4.61 1dkrA1 PRO 111 HB2 -0.07 -0.06 0.04 -0.04 2.28 2.15 1dkrA1 PRO 111 HB3 -0.05 0.10 0.07 -0.04 2.02 2.10 1dkrA1 PRO 111 HG2 -0.04 -0.12 -0.01 -0.04 2.03 1.82 1dkrA1 PRO 111 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 1dkrA1 PRO 111 HD2 -0.00 0.06 0.25 -0.04 3.68 3.94 1dkrA1 PRO 111 HD3 -0.02 0.20 0.18 -0.04 3.65 3.98 1dkrA1 ILE 112 H -0.07 0.21 -0.10 -0.55 8.25 7.75 1dkrA1 ILE 112 HA 0.00 0.23 0.57 -0.75 4.18 4.23 1dkrA1 ILE 112 HB -0.13 -0.01 0.13 -0.04 1.89 1.84 1dkrA1 ILE 112 HG12 0.00 0.05 -0.44 -0.04 1.49 1.06 1dkrA1 ILE 112 HG13 -0.04 0.02 -0.44 -0.04 1.21 0.71 1dkrA1 ILE 112 HG23 -0.04 -0.07 -0.11 -0.04 0.93 0.68 1dkrA1 ILE 112 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.66 1dkrA1 THR 113 H -0.04 0.22 -0.15 -0.55 8.28 7.77 1dkrA1 THR 113 HA -0.12 0.01 0.48 -0.75 4.39 4.01 1dkrA1 THR 113 HB -0.21 0.03 0.11 -0.04 4.32 4.21 1dkrA1 THR 113 HG23 -0.78 0.00 0.05 -0.04 1.22 0.45 1dkrA1 ALA 114 H 0.13 0.63 -0.12 -0.55 8.40 8.49 1dkrA1 ALA 114 HA 0.39 0.03 0.27 -0.75 4.34 4.28 1dkrA1 ALA 114 HB3 0.41 0.02 -0.02 -0.04 1.41 1.78 1dkrA1 LYS 115 H -0.05 0.28 -0.25 -0.55 8.42 7.85 1dkrA1 LYS 115 HA -0.28 0.12 0.52 -0.75 4.32 3.92 1dkrA1 LYS 115 HB2 -1.21 -0.02 0.08 -0.04 1.87 0.67 1dkrA1 LYS 115 HB3 -0.35 0.12 0.16 -0.04 1.79 1.68 1dkrA1 LYS 115 HG2 -0.42 0.00 -0.01 -0.04 1.46 0.99 1dkrA1 LYS 115 HG3 -0.28 -0.03 -0.17 -0.04 1.46 0.94 1dkrA1 LYS 115 HD2 -0.43 -0.04 0.17 -0.04 1.69 1.35 1dkrA1 LYS 115 HD3 -0.86 -0.00 0.06 -0.04 1.68 0.83 1dkrA1 LYS 115 HE2 -0.20 -0.08 0.03 -0.04 2.99 2.69 1dkrA1 LYS 115 HE3 -0.17 0.22 0.07 -0.04 2.99 3.06 1dkrA1 LEU 116 H -0.08 0.32 0.00 -0.55 8.37 8.06 1dkrA1 LEU 116 HA -0.10 0.07 0.36 -0.75 4.35 3.93 1dkrA1 LEU 116 HB2 -0.09 -0.02 0.06 -0.04 1.64 1.55 1dkrA1 LEU 116 HB3 -0.08 0.02 0.16 -0.04 1.64 1.70 1dkrA1 LEU 116 HG -0.04 0.00 -0.24 -0.04 1.64 1.32 1dkrA1 LEU 116 HD13 -0.06 0.01 0.01 -0.04 0.93 0.84 1dkrA1 LEU 116 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1dkrA1 PHE 117 H 0.12 0.57 -0.15 -0.55 8.34 8.33 1dkrA1 PHE 117 HA -0.06 0.00 0.37 -0.75 4.62 4.18 1dkrA1 PHE 117 HB2 -0.05 -0.04 0.07 -0.04 3.15 3.08 1dkrA1 PHE 117 HB3 -0.01 0.13 0.07 -0.04 3.06 3.21 1dkrA1 PHE 117 HD2 -0.10 0.02 -0.08 -0.04 7.28 7.07 1dkrA1 PHE 117 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.21 1dkrA1 PHE 117 HZ -0.05 0.02 -0.07 -0.04 7.32 7.18 1dkrA1 ALA 118 H 0.05 0.33 -0.28 -0.55 8.40 7.95 1dkrA1 ALA 118 HA -0.41 -0.02 0.37 -0.75 4.34 3.53 1dkrA1 ALA 118 HB3 -0.69 0.06 0.05 -0.04 1.41 0.79 1dkrA1 ASN 119 H -0.19 0.55 -0.09 -0.55 8.53 8.26 1dkrA1 ASN 119 HA -0.13 0.03 0.37 -0.75 4.76 4.27 1dkrA1 ASN 119 HB2 -0.11 0.09 0.16 -0.04 2.88 2.98 1dkrA1 ASN 119 HB3 -0.09 -0.04 -0.00 -0.04 2.79 2.62 1dkrA1 ASN 119 HD21 -0.12 -0.02 -0.03 -0.04 7.03 6.82 1dkrA1 ASN 119 HD22 -0.10 -0.06 -0.02 -0.04 7.74 7.52 1dkrA1 LEU 120 H -0.15 0.53 -0.18 -0.55 8.37 8.02 1dkrA1 LEU 120 HA -0.08 0.01 0.40 -0.75 4.35 3.91 1dkrA1 LEU 120 HB2 -0.17 0.10 0.20 -0.04 1.64 1.72 1dkrA1 LEU 120 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.50 1dkrA1 LEU 120 HG -0.05 0.33 -0.04 -0.04 1.64 1.83 1dkrA1 LEU 120 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.81 1dkrA1 LEU 120 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1dkrA1 LEU 121 H -0.34 0.65 -0.11 -0.55 8.37 8.03 1dkrA1 LEU 121 HA -0.18 -0.04 0.30 -0.75 4.35 3.68 1dkrA1 LEU 121 HB2 -0.66 0.07 0.11 -0.04 1.64 1.11 1dkrA1 LEU 121 HB3 -0.06 0.14 0.14 -0.04 1.64 1.81 1dkrA1 LEU 121 HG -0.00 0.01 -0.11 -0.04 1.64 1.50 1dkrA1 LEU 121 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.72 1dkrA1 LEU 121 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.80 1dkrA1 GLU 122 H -0.06 0.50 -0.08 -0.55 8.60 8.40 1dkrA1 GLU 122 HA 0.01 0.09 0.45 -0.75 4.29 4.09 1dkrA1 GLU 122 HB2 -0.03 0.08 0.13 -0.04 2.09 2.23 1dkrA1 GLU 122 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1dkrA1 GLU 122 HG2 0.12 0.02 0.02 -0.04 2.34 2.46 1dkrA1 GLU 122 HG3 0.08 0.14 0.08 -0.04 2.34 2.60 1dkrA1 THR 123 H -0.06 0.50 -0.15 -0.55 8.28 8.03 1dkrA1 THR 123 HA -0.03 0.01 0.39 -0.75 4.39 4.01 1dkrA1 THR 123 HB -0.05 0.11 0.17 -0.04 4.32 4.51 1dkrA1 THR 123 HG23 -0.03 -0.03 -0.07 -0.04 1.22 1.05 1dkrA1 ALA 124 H -0.05 0.48 -0.16 -0.55 8.40 8.12 1dkrA1 ALA 124 HA -0.03 0.00 0.45 -0.75 4.34 4.02 1dkrA1 ALA 124 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.41 1dkrA1 GLY 125 H -0.02 0.28 -0.38 -0.55 8.43 7.76 1dkrA1 GLY 125 HA2 -0.01 0.06 0.20 -0.51 4.01 3.75 1dkrA1 GLY 125 HA3 -0.02 0.15 0.93 -0.51 4.01 4.56 1dkrA1 ALA 126 H -0.02 0.32 0.15 -0.55 8.40 8.31 1dkrA1 ALA 126 HA -0.02 0.03 0.39 -0.75 4.34 3.98 1dkrA1 ALA 126 HB3 0.00 -0.03 -0.05 -0.04 1.41 1.29 1dkrA1 THR 127 H -0.03 0.82 0.49 -0.55 8.28 9.01 1dkrA1 THR 127 HA -0.01 0.17 0.67 -0.75 4.39 4.47 1dkrA1 THR 127 HB -0.05 -0.02 -0.03 -0.04 4.32 4.18 1dkrA1 THR 127 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.08 1dkrA1 ARG 128 H -0.03 0.29 0.33 -0.55 8.46 8.49 1dkrA1 ARG 128 HA -0.03 0.22 0.46 -0.75 4.34 4.23 1dkrA1 ARG 128 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 1dkrA1 ARG 128 HB3 -0.00 0.12 -0.07 -0.04 1.80 1.80 1dkrA1 ARG 128 HG2 -0.04 -0.07 -0.16 -0.04 1.67 1.36 1dkrA1 ARG 128 HG3 -0.01 -0.08 -0.34 -0.04 1.67 1.20 1dkrA1 ARG 128 HD2 0.06 -0.02 -0.16 -0.04 3.22 3.05 1dkrA1 ARG 128 HD3 0.05 -0.01 -0.15 -0.04 3.22 3.07 1dkrA1 VAL 129 H -0.08 0.60 0.32 -0.55 8.24 8.53 1dkrA1 VAL 129 HA -0.02 0.29 1.07 -0.75 4.13 4.71 1dkrA1 VAL 129 HB -0.36 -0.02 0.05 -0.04 2.12 1.75 1dkrA1 VAL 129 HG13 -0.08 -0.03 -0.20 -0.04 0.97 0.62 1dkrA1 VAL 129 HG23 -0.33 -0.00 -0.21 -0.04 0.95 0.37 1dkrA1 ILE 130 H 0.05 0.71 0.41 -0.55 8.25 8.87 1dkrA1 ILE 130 HA 0.07 0.19 0.91 -0.75 4.18 4.60 1dkrA1 ILE 130 HB 0.11 -0.06 0.15 -0.04 1.89 2.05 1dkrA1 ILE 130 HG12 0.10 0.02 -0.00 -0.04 1.49 1.57 1dkrA1 ILE 130 HG13 0.10 -0.01 -0.37 -0.04 1.21 0.90 1dkrA1 ILE 130 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.87 1dkrA1 ILE 130 HD13 0.18 -0.00 -0.20 -0.04 0.88 0.82 1dkrA1 ALA 131 H 0.10 0.62 0.31 -0.55 8.40 8.88 1dkrA1 ALA 131 HA 0.13 0.32 0.92 -0.75 4.34 4.95 1dkrA1 ALA 131 HB3 0.06 -0.02 -0.10 -0.04 1.41 1.32 1dkrA1 LEU 132 H 0.18 0.35 0.09 -0.55 8.37 8.44 1dkrA1 LEU 132 HA 0.12 0.21 0.93 -0.75 4.35 4.86 1dkrA1 LEU 132 HB2 0.13 -0.02 -0.15 -0.04 1.64 1.56 1dkrA1 LEU 132 HB3 0.21 0.22 0.19 -0.04 1.64 2.21 1dkrA1 LEU 132 HG 0.17 -0.01 -0.35 -0.04 1.64 1.40 1dkrA1 LEU 132 HD13 0.03 0.02 -0.35 -0.04 0.93 0.59 1dkrA1 LEU 132 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.91 1dkrA1 ASP 133 H 0.02 0.70 0.23 -0.55 8.40 8.81 1dkrA1 ASP 133 HA 0.18 0.04 0.40 -0.75 4.63 4.50 1dkrA1 ASP 133 HB2 0.15 0.07 -0.30 -0.04 2.71 2.59 1dkrA1 ASP 133 HB3 0.21 -0.02 0.23 -0.04 2.70 3.08 1dkrA1 LEU 134 H 0.59 0.08 -0.11 -0.55 8.37 8.38 1dkrA1 LEU 134 HA -0.01 0.06 0.45 -0.75 4.35 4.10 1dkrA1 LEU 134 HB2 -0.35 0.02 -0.10 -0.04 1.64 1.16 1dkrA1 LEU 134 HB3 -0.29 -0.01 0.01 -0.04 1.64 1.30 1dkrA1 LEU 134 HG -0.29 -0.07 -0.17 -0.04 1.64 1.08 1dkrA1 LEU 134 HD13 -0.52 0.02 -0.17 -0.04 0.93 0.22 1dkrA1 LEU 134 HD23 -0.40 0.02 -0.07 -0.04 0.89 0.40 1dkrA1 HIS 135 H 0.09 0.11 0.14 -0.55 8.41 8.20 1dkrA1 HIS 135 HA 0.07 0.02 0.34 -0.75 4.63 4.30 1dkrA1 HIS 135 HB2 0.06 -0.10 0.01 -0.04 3.26 3.19 1dkrA1 HIS 135 HB3 0.00 0.16 -0.01 -0.04 3.20 3.31 1dkrA1 HIS 135 HD2 0.03 0.09 -0.08 -0.04 6.97 6.96 1dkrA1 HIS 135 HE1 0.06 -0.06 0.04 -0.04 7.75 7.75 1dkrA1 ALA 136 H -0.05 0.11 -0.28 -0.55 8.40 7.63 1dkrA1 ALA 136 HA -0.12 0.27 0.81 -0.75 4.34 4.54 1dkrA1 ALA 136 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.29 1dkrA1 PRO 137 HA -0.11 0.07 0.40 -0.51 4.44 4.30 1dkrA1 PRO 137 HB2 -0.03 0.09 -0.00 -0.04 2.28 2.29 1dkrA1 PRO 137 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1dkrA1 PRO 137 HG2 -0.06 0.00 0.08 -0.04 2.03 2.02 1dkrA1 PRO 137 HG3 -0.04 0.10 0.07 -0.04 2.03 2.12 1dkrA1 PRO 137 HD2 -0.08 0.12 0.26 -0.04 3.68 3.94 1dkrA1 PRO 137 HD3 -0.04 0.19 0.11 -0.04 3.65 3.87 1dkrA1 GLN 138 H -0.13 0.13 -0.27 -0.55 8.47 7.65 1dkrA1 GLN 138 HA -0.12 0.16 0.55 -0.75 4.36 4.19 1dkrA1 GLN 138 HB2 -0.10 0.07 0.08 -0.04 2.15 2.15 1dkrA1 GLN 138 HB3 -0.06 0.06 0.07 -0.04 2.02 2.05 1dkrA1 GLN 138 HG2 -0.13 -0.06 -0.04 -0.04 2.40 2.14 1dkrA1 GLN 138 HG3 -0.04 0.08 -0.01 -0.04 2.39 2.38 1dkrA1 GLN 138 HE21 -0.02 0.02 0.01 -0.04 6.97 6.93 1dkrA1 GLN 138 HE22 -0.02 0.05 0.01 -0.04 7.69 7.69 1dkrA1 ILE 139 H -0.34 0.44 -0.48 -0.55 8.25 7.32 1dkrA1 ILE 139 HA -1.45 0.10 0.36 -0.75 4.18 2.43 1dkrA1 ILE 139 HB -0.38 0.17 0.11 -0.04 1.89 1.75 1dkrA1 ILE 139 HG12 -0.57 0.03 -0.00 -0.04 1.49 0.90 1dkrA1 ILE 139 HG13 -0.43 -0.05 -0.02 -0.04 1.21 0.67 1dkrA1 ILE 139 HG23 -0.40 -0.00 -0.07 -0.04 0.93 0.41 1dkrA1 ILE 139 HD13 -0.11 -0.06 0.07 -0.04 0.88 0.74 1dkrA1 GLN 140 H -0.23 0.37 -0.38 -0.55 8.47 7.68 1dkrA1 GLN 140 HA -0.01 0.03 0.35 -0.75 4.36 3.97 1dkrA1 GLN 140 HB2 -0.08 0.14 0.11 -0.04 2.15 2.27 1dkrA1 GLN 140 HB3 -0.01 0.06 -0.13 -0.04 2.02 1.89 1dkrA1 GLN 140 HG2 -0.12 -0.03 -0.04 -0.04 2.40 2.16 1dkrA1 GLN 140 HG3 -0.28 -0.07 0.03 -0.04 2.39 2.03 1dkrA1 GLN 140 HE21 0.05 -0.00 0.02 -0.04 6.97 6.99 1dkrA1 GLN 140 HE22 -0.00 -0.00 0.07 -0.04 7.69 7.72 1dkrA1 GLY 141 H -0.08 0.16 -0.31 -0.55 8.43 7.65 1dkrA1 GLY 141 HA2 0.09 0.15 0.57 -0.51 4.01 4.30 1dkrA1 GLY 141 HA3 0.06 -0.01 0.30 -0.51 4.01 3.84 1dkrA1 PHE 142 H 0.11 0.28 -0.68 -0.55 8.34 7.50 1dkrA1 PHE 142 HA -0.05 0.06 0.54 -0.75 4.62 4.42 1dkrA1 PHE 142 HB2 -0.07 0.26 0.11 -0.04 3.15 3.40 1dkrA1 PHE 142 HB3 -0.21 -0.07 0.07 -0.04 3.06 2.81 1dkrA1 PHE 142 HD2 -0.01 0.07 -0.33 -0.04 7.28 6.98 1dkrA1 PHE 142 HE2 0.01 -0.05 -0.07 -0.04 7.38 7.22 1dkrA1 PHE 142 HZ 0.01 0.13 -0.01 -0.04 7.32 7.41 1dkrA1 PHE 143 H 0.33 0.29 -0.37 -0.55 8.34 8.04 1dkrA1 PHE 143 HA 0.07 0.09 0.73 -0.75 4.62 4.75 1dkrA1 PHE 143 HB2 0.05 0.16 0.07 -0.04 3.15 3.39 1dkrA1 PHE 143 HB3 0.05 0.01 0.03 -0.04 3.06 3.10 1dkrA1 PHE 143 HD2 0.05 0.05 -0.01 -0.04 7.28 7.34 1dkrA1 PHE 143 HE2 0.10 -0.02 -0.06 -0.04 7.38 7.36 1dkrA1 PHE 143 HZ 0.37 -0.06 -0.08 -0.04 7.32 7.51 1dkrA1 ASP 144 H 0.18 0.04 0.15 -0.55 8.40 8.22 1dkrA1 ASP 144 HA 0.09 0.20 0.79 -0.75 4.63 4.97 1dkrA1 ASP 144 HB2 0.05 -0.03 0.03 -0.04 2.71 2.71 1dkrA1 ASP 144 HB3 0.05 -0.00 0.09 -0.04 2.70 2.80 1dkrA1 ILE 145 H 0.21 -0.11 0.10 -0.55 8.25 7.90 1dkrA1 ILE 145 HA 0.06 0.20 0.77 -0.75 4.18 4.45 1dkrA1 ILE 145 HB 0.04 0.34 0.04 -0.04 1.89 2.27 1dkrA1 ILE 145 HG12 0.30 -0.21 0.01 -0.04 1.49 1.55 1dkrA1 ILE 145 HG13 0.02 0.06 -0.32 -0.04 1.21 0.93 1dkrA1 ILE 145 HG23 0.06 0.01 -0.00 -0.04 0.93 0.97 1dkrA1 ILE 145 HD13 0.09 -0.01 -0.33 -0.04 0.88 0.58 1dkrA1 PRO 146 HA 0.03 0.04 0.42 -0.51 4.44 4.42 1dkrA1 PRO 146 HB2 0.01 -0.04 0.06 -0.04 2.28 2.28 1dkrA1 PRO 146 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1dkrA1 PRO 146 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 1dkrA1 PRO 146 HG3 0.02 0.03 0.10 -0.04 2.03 2.15 1dkrA1 PRO 146 HD2 0.01 0.32 0.39 -0.04 3.68 4.36 1dkrA1 PRO 146 HD3 0.03 0.14 0.31 -0.04 3.65 4.08 1dkrA1 ILE 147 H 0.01 0.25 0.19 -0.55 8.25 8.14 1dkrA1 ILE 147 HA -0.08 0.28 0.85 -0.75 4.18 4.49 1dkrA1 ILE 147 HB -0.36 0.05 -0.07 -0.04 1.89 1.47 1dkrA1 ILE 147 HG12 -0.07 -0.10 -0.39 -0.04 1.49 0.89 1dkrA1 ILE 147 HG13 -0.11 0.04 -0.21 -0.04 1.21 0.88 1dkrA1 ILE 147 HG23 -0.02 0.03 0.04 -0.04 0.93 0.94 1dkrA1 ILE 147 HD13 -0.29 -0.03 -0.15 -0.04 0.88 0.38 1dkrA1 ASP 148 H 0.03 0.56 0.27 -0.55 8.40 8.71 1dkrA1 ASP 148 HA 0.12 0.12 0.86 -0.75 4.63 4.97 1dkrA1 ASP 148 HB2 0.10 0.01 0.21 -0.04 2.71 2.99 1dkrA1 ASP 148 HB3 0.16 -0.02 0.00 -0.04 2.70 2.80 1dkrA1 HIS 149 H 0.15 0.22 0.06 -0.55 8.41 8.30 1dkrA1 HIS 149 HA 0.00 0.12 0.83 -0.75 4.63 4.82 1dkrA1 HIS 149 HB2 -0.05 0.02 -0.06 -0.04 3.26 3.13 1dkrA1 HIS 149 HB3 -0.09 0.03 0.11 -0.04 3.20 3.21 1dkrA1 HIS 149 HD2 -0.01 0.04 -0.32 -0.04 6.97 6.63 1dkrA1 HIS 149 HE1 -0.07 0.04 -0.07 -0.04 7.75 7.61 1dkrA1 LEU 150 H 0.09 0.85 0.39 -0.55 8.37 9.16 1dkrA1 LEU 150 HA -0.04 0.14 0.67 -0.75 4.35 4.37 1dkrA1 LEU 150 HB2 0.06 -0.05 0.11 -0.04 1.64 1.72 1dkrA1 LEU 150 HB3 0.07 0.03 0.05 -0.04 1.64 1.74 1dkrA1 LEU 150 HG 0.12 0.09 -0.02 -0.04 1.64 1.79 1dkrA1 LEU 150 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.82 1dkrA1 LEU 150 HD23 0.25 0.01 -0.18 -0.04 0.89 0.93 1dkrA1 MET 151 H -0.12 0.27 0.19 -0.55 8.47 8.27 1dkrA1 MET 151 HA -0.21 0.04 0.96 -0.75 4.52 4.57 1dkrA1 MET 151 HB2 -0.12 0.09 0.08 -0.04 2.15 2.16 1dkrA1 MET 151 HB3 -0.14 -0.12 0.10 -0.04 2.03 1.84 1dkrA1 MET 151 HG2 -0.30 -0.00 -0.02 -0.04 2.63 2.26 1dkrA1 MET 151 HG3 -0.47 0.01 -0.20 -0.04 2.56 1.86 1dkrA1 MET 151 HE3 -0.45 0.02 0.00 -0.04 2.10 1.63 1dkrA1 GLY 152 H -0.06 0.10 0.19 -0.55 8.43 8.10 1dkrA1 GLY 152 HA2 -0.02 0.22 0.79 -0.51 4.01 4.50 1dkrA1 GLY 152 HA3 -0.04 0.05 0.30 -0.51 4.01 3.81 1dkrA1 VAL 153 H -0.05 0.03 0.06 -0.55 8.24 7.73 1dkrA1 VAL 153 HA -0.01 0.04 0.23 -0.75 4.13 3.63 1dkrA1 VAL 153 HB -0.04 0.05 0.06 -0.04 2.12 2.14 1dkrA1 VAL 153 HG13 -0.01 0.03 -0.21 -0.04 0.97 0.73 1dkrA1 VAL 153 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.89 1dkrA1 PRO 154 HA 0.01 0.12 0.38 -0.51 4.44 4.43 1dkrA1 PRO 154 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1dkrA1 PRO 154 HB3 0.00 0.11 0.04 -0.04 2.02 2.13 1dkrA1 PRO 154 HG2 -0.01 0.12 0.00 -0.04 2.03 2.10 1dkrA1 PRO 154 HG3 -0.01 0.09 -0.01 -0.04 2.03 2.05 1dkrA1 PRO 154 HD2 -0.03 0.13 -0.47 -0.04 3.68 3.27 1dkrA1 PRO 154 HD3 -0.04 -0.02 -0.04 -0.04 3.65 3.50 1dkrA1 ILE 155 H 0.00 0.29 -0.32 -0.55 8.25 7.67 1dkrA1 ILE 155 HA 0.01 0.09 0.36 -0.75 4.18 3.89 1dkrA1 ILE 155 HB -0.01 0.10 0.12 -0.04 1.89 2.06 1dkrA1 ILE 155 HG12 0.00 0.04 -0.01 -0.04 1.49 1.48 1dkrA1 ILE 155 HG13 0.00 0.01 0.05 -0.04 1.21 1.23 1dkrA1 ILE 155 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1dkrA1 ILE 155 HD13 0.00 -0.01 0.00 -0.04 0.88 0.84 1dkrA1 LEU 156 H 0.03 0.33 -0.11 -0.55 8.37 8.06 1dkrA1 LEU 156 HA 0.06 0.07 0.44 -0.75 4.35 4.16 1dkrA1 LEU 156 HB2 0.08 0.06 -0.01 -0.04 1.64 1.73 1dkrA1 LEU 156 HB3 0.19 0.01 -0.07 -0.04 1.64 1.73 1dkrA1 LEU 156 HG 0.00 0.04 -0.12 -0.04 1.64 1.52 1dkrA1 LEU 156 HD13 0.01 -0.04 -0.28 -0.04 0.93 0.58 1dkrA1 LEU 156 HD23 -0.00 0.02 -0.17 -0.04 0.89 0.69 1dkrA1 GLY 157 H 0.07 0.55 -0.19 -0.55 8.43 8.31 1dkrA1 GLY 157 HA2 0.15 0.03 0.34 -0.51 4.01 4.01 1dkrA1 GLY 157 HA3 0.06 0.08 0.24 -0.51 4.01 3.88 1dkrA1 GLU 158 H 0.05 0.40 -0.27 -0.55 8.60 8.24 1dkrA1 GLU 158 HA 0.02 0.09 0.44 -0.75 4.29 4.08 1dkrA1 GLU 158 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 1dkrA1 GLU 158 HB3 0.03 0.06 0.10 -0.04 1.99 2.14 1dkrA1 GLU 158 HG2 0.00 -0.01 -0.19 -0.04 2.34 2.10 1dkrA1 GLU 158 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 1dkrA1 TYR 159 H 0.11 0.30 -0.23 -0.55 8.29 7.93 1dkrA1 TYR 159 HA -0.14 0.04 0.33 -0.75 4.56 4.04 1dkrA1 TYR 159 HB2 -0.16 -0.01 0.09 -0.04 3.06 2.93 1dkrA1 TYR 159 HB3 -0.26 0.13 0.10 -0.04 2.98 2.91 1dkrA1 TYR 159 HD2 -0.69 0.01 -0.13 -0.04 7.15 6.30 1dkrA1 TYR 159 HE2 -0.35 -0.00 -0.11 -0.04 6.85 6.35 1dkrA1 PHE 160 H 0.13 0.35 -0.31 -0.55 8.34 7.96 1dkrA1 PHE 160 HA -0.23 0.03 0.46 -0.75 4.62 4.13 1dkrA1 PHE 160 HB2 -0.03 0.07 0.05 -0.04 3.15 3.20 1dkrA1 PHE 160 HB3 -0.09 0.03 -0.06 -0.04 3.06 2.90 1dkrA1 PHE 160 HD2 -0.11 0.15 -0.07 -0.04 7.28 7.21 1dkrA1 PHE 160 HE2 -0.16 -0.05 -0.10 -0.04 7.38 7.03 1dkrA1 PHE 160 HZ 0.10 -0.03 -0.15 -0.04 7.32 7.20 1dkrA1 GLU 161 H 0.03 0.33 -0.28 -0.55 8.60 8.15 1dkrA1 GLU 161 HA -0.00 0.06 0.40 -0.75 4.29 3.99 1dkrA1 GLU 161 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1dkrA1 GLU 161 HB3 -0.01 0.10 0.20 -0.04 1.99 2.25 1dkrA1 GLU 161 HG2 -0.03 -0.02 -0.18 -0.04 2.34 2.07 1dkrA1 GLU 161 HG3 -0.02 -0.00 0.07 -0.04 2.34 2.35 1dkrA1 GLY 162 H -0.15 0.23 -0.54 -0.55 8.43 7.43 1dkrA1 GLY 162 HA2 -0.10 0.05 0.51 -0.51 4.01 3.97 1dkrA1 GLY 162 HA3 -0.16 -0.06 0.20 -0.51 4.01 3.48 1dkrA1 LYS 163 H -0.26 0.25 -0.26 -0.55 8.42 7.60 1dkrA1 LYS 163 HA -0.21 -0.01 0.60 -0.75 4.32 3.94 1dkrA1 LYS 163 HB2 -0.24 0.12 0.09 -0.04 1.87 1.80 1dkrA1 LYS 163 HB3 -0.22 -0.06 -0.08 -0.04 1.79 1.39 1dkrA1 LYS 163 HG2 -0.51 -0.04 -0.03 -0.04 1.46 0.84 1dkrA1 LYS 163 HG3 -0.86 0.29 0.02 -0.04 1.46 0.88 1dkrA1 LYS 163 HD2 -0.65 -0.06 -0.12 -0.04 1.69 0.83 1dkrA1 LYS 163 HD3 -0.54 -0.03 -0.09 -0.04 1.68 0.99 1dkrA1 LYS 163 HE2 -0.19 -0.04 -0.10 -0.04 2.99 2.63 1dkrA1 LYS 163 HE3 -0.19 0.03 -0.08 -0.04 2.99 2.71 1dkrA1 ASN 164 H -0.08 0.11 -0.06 -0.55 8.53 7.95 1dkrA1 ASN 164 HA -0.04 0.21 0.68 -0.75 4.76 4.86 1dkrA1 ASN 164 HB2 -0.03 -0.06 0.16 -0.04 2.88 2.90 1dkrA1 ASN 164 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.77 1dkrA1 ASN 164 HD21 -0.04 0.01 -0.08 -0.04 7.03 6.88 1dkrA1 ASN 164 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.59 1dkrA1 LEU 165 H -0.03 0.54 -0.08 -0.55 8.37 8.25 1dkrA1 LEU 165 HA 0.02 0.04 0.66 -0.75 4.35 4.32 1dkrA1 LEU 165 HB2 -0.03 0.16 -0.03 -0.04 1.64 1.70 1dkrA1 LEU 165 HB3 0.01 0.02 -0.19 -0.04 1.64 1.43 1dkrA1 LEU 165 HG 0.05 0.01 -0.12 -0.04 1.64 1.53 1dkrA1 LEU 165 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.74 1dkrA1 LEU 165 HD23 -0.20 -0.00 -0.12 -0.04 0.89 0.53 1dkrA1 GLU 166 H 0.03 0.14 0.06 -0.55 8.60 8.28 1dkrA1 GLU 166 HA 0.00 0.16 0.73 -0.75 4.29 4.43 1dkrA1 GLU 166 HB2 0.02 0.02 0.06 -0.04 2.09 2.14 1dkrA1 GLU 166 HB3 0.01 -0.02 0.06 -0.04 1.99 2.01 1dkrA1 GLU 166 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 1dkrA1 GLU 166 HG3 0.00 0.03 -0.19 -0.04 2.34 2.14 1dkrA1 ASP 167 H 0.00 0.12 0.13 -0.55 8.40 8.11 1dkrA1 ASP 167 HA 0.00 0.03 0.36 -0.75 4.63 4.27 1dkrA1 ASP 167 HB2 0.01 -0.08 -0.57 -0.04 2.71 2.04 1dkrA1 ASP 167 HB3 0.01 -0.06 0.24 -0.04 2.70 2.86 1dkrA1 ILE 168 H -0.00 0.12 0.05 -0.55 8.25 7.86 1dkrA1 ILE 168 HA 0.01 0.41 1.12 -0.75 4.18 4.96 1dkrA1 ILE 168 HB -0.03 -0.00 -0.04 -0.04 1.89 1.78 1dkrA1 ILE 168 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.39 1dkrA1 ILE 168 HG13 -0.03 -0.06 -0.22 -0.04 1.21 0.86 1dkrA1 ILE 168 HG23 0.01 -0.01 -0.39 -0.04 0.93 0.50 1dkrA1 ILE 168 HD13 -0.02 0.04 -0.12 -0.04 0.88 0.74 1dkrA1 VAL 169 H -0.01 0.59 0.25 -0.55 8.24 8.52 1dkrA1 VAL 169 HA -0.02 0.25 0.59 -0.75 4.13 4.19 1dkrA1 VAL 169 HB -0.01 0.06 -0.09 -0.04 2.12 2.04 1dkrA1 VAL 169 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.72 1dkrA1 VAL 169 HG23 -0.02 -0.00 -0.40 -0.04 0.95 0.49 1dkrA1 ILE 170 H -0.04 0.62 0.20 -0.55 8.25 8.49 1dkrA1 ILE 170 HA -0.07 0.16 0.93 -0.75 4.18 4.45 1dkrA1 ILE 170 HB -0.04 -0.03 0.06 -0.04 1.89 1.83 1dkrA1 ILE 170 HG12 -0.05 0.09 -0.12 -0.04 1.49 1.37 1dkrA1 ILE 170 HG13 -0.06 -0.07 -0.25 -0.04 1.21 0.78 1dkrA1 ILE 170 HG23 -0.07 -0.00 -0.01 -0.04 0.93 0.81 1dkrA1 ILE 170 HD13 -0.12 0.00 -0.25 -0.04 0.88 0.48 1dkrA1 VAL 171 H -0.05 0.77 0.35 -0.55 8.24 8.77 1dkrA1 VAL 171 HA -0.03 0.35 1.09 -0.75 4.13 4.78 1dkrA1 VAL 171 HB -0.02 -0.08 -0.04 -0.04 2.12 1.93 1dkrA1 VAL 171 HG13 -0.02 -0.02 -0.41 -0.04 0.97 0.48 1dkrA1 VAL 171 HG23 -0.02 0.03 -0.35 -0.04 0.95 0.57 1dkrA1 SER 172 H -0.04 0.55 0.32 -0.55 8.46 8.75 1dkrA1 SER 172 HA -0.03 0.23 0.88 -0.75 4.49 4.81 1dkrA1 SER 172 HB2 -0.03 0.04 -0.08 -0.04 3.95 3.84 1dkrA1 SER 172 HB3 -0.04 0.07 0.24 -0.04 3.93 4.15 1dkrA1 PRO 173 HA -0.03 0.11 0.38 -0.51 4.44 4.39 1dkrA1 PRO 173 HB2 0.01 -0.07 -0.08 -0.04 2.28 2.09 1dkrA1 PRO 173 HB3 0.00 0.01 -0.01 -0.04 2.02 1.98 1dkrA1 PRO 173 HG2 0.01 -0.04 -0.06 -0.04 2.03 1.90 1dkrA1 PRO 173 HG3 -0.00 0.06 0.00 -0.04 2.03 2.05 1dkrA1 PRO 173 HD2 -0.00 -0.05 0.27 -0.04 3.68 3.86 1dkrA1 PRO 173 HD3 -0.01 0.42 0.50 -0.04 3.65 4.51 1dkrA1 ASP 174 H -0.05 0.04 -0.44 -0.55 8.40 7.41 1dkrA1 ASP 174 HA -0.23 0.44 0.33 -0.75 4.63 4.41 1dkrA1 ASP 174 HB2 0.05 -0.19 0.30 -0.04 2.71 2.83 1dkrA1 ASP 174 HB3 -0.01 0.25 0.24 -0.04 2.70 3.15 1dkrA1 HIS 175 H -0.19 0.22 0.21 -0.55 8.41 8.11 1dkrA1 HIS 175 HA 0.01 0.16 0.52 -0.75 4.63 4.57 1dkrA1 HIS 175 HB2 0.01 -0.01 0.05 -0.04 3.26 3.28 1dkrA1 HIS 175 HB3 0.01 0.06 0.11 -0.04 3.20 3.33 1dkrA1 HIS 175 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 1dkrA1 HIS 175 HE1 0.01 0.25 0.12 -0.04 7.75 8.09 1dkrA1 GLY 176 H 0.09 0.06 -0.10 -0.55 8.43 7.93 1dkrA1 GLY 176 HA2 0.04 0.21 0.70 -0.51 4.01 4.45 1dkrA1 GLY 176 HA3 0.05 0.04 0.35 -0.51 4.01 3.94 1dkrA1 GLY 177 H 0.00 0.24 -0.36 -0.55 8.43 7.76 1dkrA1 GLY 177 HA2 -0.02 0.16 0.75 -0.51 4.01 4.39 1dkrA1 GLY 177 HA3 -0.01 0.04 0.36 -0.51 4.01 3.90 1dkrA1 VAL 178 H -0.01 0.28 -0.20 -0.55 8.24 7.76 1dkrA1 VAL 178 HA -0.02 0.10 0.42 -0.75 4.13 3.87 1dkrA1 VAL 178 HB -0.00 0.02 0.07 -0.04 2.12 2.16 1dkrA1 VAL 178 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 1dkrA1 VAL 178 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 1dkrA1 THR 179 H -0.02 0.17 -0.14 -0.55 8.28 7.75 1dkrA1 THR 179 HA -0.02 0.13 0.40 -0.75 4.39 4.15 1dkrA1 THR 179 HB -0.03 -0.01 0.08 -0.04 4.32 4.33 1dkrA1 THR 179 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.98 1dkrA1 ARG 180 H -0.03 0.11 -0.26 -0.55 8.46 7.73 1dkrA1 ARG 180 HA -0.03 0.07 0.48 -0.75 4.34 4.10 1dkrA1 ARG 180 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.91 1dkrA1 ARG 180 HB3 -0.02 0.14 0.11 -0.04 1.80 1.99 1dkrA1 ARG 180 HG2 -0.02 0.06 -0.27 -0.04 1.67 1.40 1dkrA1 ARG 180 HG3 -0.02 -0.04 -0.02 -0.04 1.67 1.55 1dkrA1 ARG 180 HD2 -0.00 0.02 -0.17 -0.04 3.22 3.02 1dkrA1 ARG 180 HD3 -0.01 0.01 -0.27 -0.04 3.22 2.92 1dkrA1 ALA 181 H -0.03 0.48 -0.12 -0.55 8.40 8.19 1dkrA1 ALA 181 HA -0.04 0.02 0.26 -0.75 4.34 3.82 1dkrA1 ALA 181 HB3 -0.03 0.04 0.00 -0.04 1.41 1.39 1dkrA1 ARG 182 H -0.02 0.47 -0.31 -0.55 8.46 8.05 1dkrA1 ARG 182 HA -0.02 0.07 0.44 -0.75 4.34 4.07 1dkrA1 ARG 182 HB2 -0.02 0.00 0.06 -0.04 1.90 1.90 1dkrA1 ARG 182 HB3 -0.02 0.16 0.14 -0.04 1.80 2.04 1dkrA1 ARG 182 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.56 1dkrA1 ARG 182 HG3 -0.02 0.06 -0.30 -0.04 1.67 1.37 1dkrA1 ARG 182 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.08 1dkrA1 ARG 182 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.15 1dkrA1 LYS 183 H -0.03 0.38 -0.23 -0.55 8.42 7.99 1dkrA1 LYS 183 HA -0.02 0.06 0.43 -0.75 4.32 4.03 1dkrA1 LYS 183 HB2 -0.03 0.09 0.17 -0.04 1.87 2.06 1dkrA1 LYS 183 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.69 1dkrA1 LYS 183 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.44 1dkrA1 LYS 183 HG3 -0.03 0.18 0.10 -0.04 1.46 1.67 1dkrA1 LYS 183 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.55 1dkrA1 LYS 183 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.56 1dkrA1 LYS 183 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 1dkrA1 LYS 183 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1dkrA1 LEU 184 H -0.03 0.41 -0.25 -0.55 8.37 7.96 1dkrA1 LEU 184 HA -0.02 0.03 0.44 -0.75 4.35 4.05 1dkrA1 LEU 184 HB2 -0.03 -0.09 0.02 -0.04 1.64 1.49 1dkrA1 LEU 184 HB3 -0.05 0.15 0.08 -0.04 1.64 1.77 1dkrA1 LEU 184 HG -0.08 0.06 -0.20 -0.04 1.64 1.38 1dkrA1 LEU 184 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1dkrA1 LEU 184 HD23 -0.15 -0.01 -0.14 -0.04 0.89 0.55 1dkrA1 ALA 185 H -0.03 0.46 -0.10 -0.55 8.40 8.18 1dkrA1 ALA 185 HA -0.03 0.01 0.28 -0.75 4.34 3.85 1dkrA1 ALA 185 HB3 -0.03 0.13 -0.01 -0.04 1.41 1.46 1dkrA1 ASP 186 H -0.02 0.45 -0.36 -0.55 8.40 7.92 1dkrA1 ASP 186 HA -0.01 0.06 0.58 -0.75 4.63 4.50 1dkrA1 ASP 186 HB2 -0.02 0.09 0.23 -0.04 2.71 2.97 1dkrA1 ASP 186 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.65 1dkrA1 ARG 187 H -0.01 0.44 -0.05 -0.55 8.46 8.28 1dkrA1 ARG 187 HA -0.01 -0.00 0.28 -0.75 4.34 3.85 1dkrA1 ARG 187 HB2 -0.01 -0.08 0.10 -0.04 1.90 1.88 1dkrA1 ARG 187 HB3 -0.01 0.07 0.17 -0.04 1.80 1.99 1dkrA1 ARG 187 HG2 0.01 -0.14 -0.07 -0.04 1.67 1.43 1dkrA1 ARG 187 HG3 0.01 0.10 -0.30 -0.04 1.67 1.44 1dkrA1 ARG 187 HD2 -0.00 0.06 0.10 -0.04 3.22 3.34 1dkrA1 ARG 187 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.13 1dkrA1 LEU 188 H -0.02 0.30 -0.43 -0.55 8.37 7.67 1dkrA1 LEU 188 HA -0.01 0.23 0.89 -0.75 4.35 4.71 1dkrA1 LEU 188 HB2 -0.03 0.09 0.00 -0.04 1.64 1.66 1dkrA1 LEU 188 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 1dkrA1 LEU 188 HG 0.00 0.03 -0.10 -0.04 1.64 1.53 1dkrA1 LEU 188 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 1dkrA1 LEU 188 HD23 -0.02 -0.03 -0.12 -0.04 0.89 0.68 1dkrA1 LYS 189 H -0.01 0.37 -0.29 -0.55 8.42 7.93 1dkrA1 LYS 189 HA -0.01 -0.01 0.36 -0.75 4.32 3.90 1dkrA1 LYS 189 HB2 -0.01 0.19 0.19 -0.04 1.87 2.20 1dkrA1 LYS 189 HB3 -0.01 -0.12 0.21 -0.04 1.79 1.83 1dkrA1 LYS 189 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.35 1dkrA1 LYS 189 HG3 -0.01 0.08 -0.33 -0.04 1.46 1.16 1dkrA1 LYS 189 HD2 -0.01 0.05 -0.08 -0.04 1.69 1.61 1dkrA1 LYS 189 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 1dkrA1 LYS 189 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1dkrA1 LYS 189 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 1dkrA1 ALA 190 H -0.02 0.48 0.09 -0.55 8.40 8.41 1dkrA1 ALA 190 HA -0.01 0.24 1.04 -0.75 4.34 4.85 1dkrA1 ALA 190 HB3 -0.03 0.02 -0.16 -0.04 1.41 1.20 1dkrA1 PRO 191 HA -0.01 0.05 0.57 -0.51 4.44 4.54 1dkrA1 PRO 191 HB2 -0.01 0.03 0.10 -0.04 2.28 2.36 1dkrA1 PRO 191 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 1dkrA1 PRO 191 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.06 1dkrA1 PRO 191 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1dkrA1 PRO 191 HD2 -0.01 0.48 0.38 -0.04 3.68 4.49 1dkrA1 PRO 191 HD3 -0.01 0.12 0.23 -0.04 3.65 3.94 1dkrA1 ILE 192 H -0.01 0.13 0.22 -0.55 8.25 8.04 1dkrA1 ILE 192 HA -0.02 0.36 1.12 -0.75 4.18 4.88 1dkrA1 ILE 192 HB -0.02 0.04 0.07 -0.04 1.89 1.93 1dkrA1 ILE 192 HG12 -0.01 -0.02 0.07 -0.04 1.49 1.49 1dkrA1 ILE 192 HG13 -0.01 0.00 -0.08 -0.04 1.21 1.08 1dkrA1 ILE 192 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.65 1dkrA1 ILE 192 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 1dkrA1 ALA 193 H -0.02 0.66 0.40 -0.55 8.40 8.89 1dkrA1 ALA 193 HA -0.02 0.17 0.75 -0.75 4.34 4.49 1dkrA1 ALA 193 HB3 -0.02 0.01 -0.20 -0.04 1.41 1.16 1dkrA1 ILE 194 H -0.03 0.75 0.34 -0.55 8.25 8.77 1dkrA1 ILE 194 HA -0.05 0.10 0.90 -0.75 4.18 4.37 1dkrA1 ILE 194 HB -0.07 0.01 0.15 -0.04 1.89 1.93 1dkrA1 ILE 194 HG12 -0.04 -0.03 -0.09 -0.04 1.49 1.29 1dkrA1 ILE 194 HG13 -0.10 0.07 -0.71 -0.04 1.21 0.42 1dkrA1 ILE 194 HG23 -0.03 0.03 -0.24 -0.04 0.93 0.65 1dkrA1 ILE 194 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.56 1dkrA1 ILE 195 H -0.08 0.49 0.18 -0.55 8.25 8.29 1dkrA1 ILE 195 HA -0.04 0.20 0.70 -0.75 4.18 4.28 1dkrA1 ILE 195 HB -0.06 0.03 -0.04 -0.04 1.89 1.78 1dkrA1 ILE 195 HG12 -0.03 -0.00 -0.16 -0.04 1.49 1.25 1dkrA1 ILE 195 HG13 -0.02 -0.05 -0.06 -0.04 1.21 1.03 1dkrA1 ILE 195 HG23 -0.02 -0.02 -0.28 -0.04 0.93 0.57 1dkrA1 ILE 195 HD13 -0.02 0.03 -0.21 -0.04 0.88 0.64 1dkrA1 ASP 196 H -0.03 0.97 0.10 -0.55 8.40 8.89 1dkrA1 ASP 196 HA -0.14 0.06 0.69 -0.75 4.63 4.49 1dkrA1 ASP 196 HB2 -0.00 -0.01 -0.13 -0.04 2.71 2.53 1dkrA1 ASP 196 HB3 0.02 0.05 0.13 -0.04 2.70 2.86 1dkrA1 LYS 197 H 0.03 0.19 -0.08 -0.55 8.42 8.00 1dkrA1 LYS 197 HA 0.04 0.14 0.44 -0.75 4.32 4.18 1dkrA1 LYS 197 HB2 0.03 0.00 0.02 -0.04 1.87 1.88 1dkrA1 LYS 197 HB3 0.07 -0.04 0.06 -0.04 1.79 1.84 1dkrA1 LYS 197 HG2 0.03 0.10 0.19 -0.04 1.46 1.74 1dkrA1 LYS 197 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 1dkrA1 LYS 197 HD2 0.04 0.10 -0.07 -0.04 1.69 1.72 1dkrA1 LYS 197 HD3 0.03 0.00 0.04 -0.04 1.68 1.71 1dkrA1 LYS 197 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1dkrA1 LYS 197 HE3 0.05 -0.03 0.01 -0.04 2.99 2.97 1dkrA1 ARG 198 H 0.05 0.25 -0.70 -0.55 8.46 7.50 1dkrA1 ARG 198 HA 0.05 0.17 0.63 -0.75 4.34 4.44 1dkrA1 ARG 198 HB2 0.06 0.06 -0.12 -0.04 1.90 1.86 1dkrA1 ARG 198 HB3 0.03 0.05 0.16 -0.04 1.80 1.99 1dkrA1 ARG 198 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 1dkrA1 ARG 198 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 1dkrA1 ARG 198 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1dkrA1 ARG 198 HD3 0.05 0.03 -0.11 -0.04 3.22 3.15 1dkrA1 MET 208 HA 0.02 -0.14 0.19 -0.75 4.52 3.84 1dkrA1 MET 208 HB2 0.01 -0.06 0.09 -0.04 2.15 2.16 1dkrA1 MET 208 HB3 0.01 0.03 0.14 -0.04 2.03 2.17 1dkrA1 MET 208 HG2 0.00 0.04 -0.16 -0.04 2.63 2.47 1dkrA1 MET 208 HG3 0.00 -0.05 -0.28 -0.04 2.56 2.20 1dkrA1 MET 208 HE3 -0.00 -0.01 -0.09 -0.04 2.10 1.96 1dkrA1 ASN 209 H 0.02 0.66 0.17 -0.55 8.53 8.84 1dkrA1 ASN 209 HA 0.00 0.23 0.85 -0.75 4.76 5.09 1dkrA1 ASN 209 HB2 0.01 -0.06 -0.02 -0.04 2.88 2.77 1dkrA1 ASN 209 HB3 0.01 0.03 0.01 -0.04 2.79 2.79 1dkrA1 ASN 209 HD21 0.02 -0.06 0.07 -0.04 7.03 7.02 1dkrA1 ASN 209 HD22 0.03 0.16 0.16 -0.04 7.74 8.05 1dkrA1 ILE 210 H -0.00 0.21 0.14 -0.55 8.25 8.04 1dkrA1 ILE 210 HA -0.02 0.13 0.76 -0.75 4.18 4.30 1dkrA1 ILE 210 HB -0.00 0.01 0.15 -0.04 1.89 2.01 1dkrA1 ILE 210 HG12 -0.01 -0.03 -0.19 -0.04 1.49 1.21 1dkrA1 ILE 210 HG13 -0.01 -0.07 -0.20 -0.04 1.21 0.89 1dkrA1 ILE 210 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 1dkrA1 ILE 210 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.66 1dkrA1 VAL 211 H -0.02 0.78 0.34 -0.55 8.24 8.78 1dkrA1 VAL 211 HA -0.00 0.09 0.84 -0.75 4.13 4.30 1dkrA1 VAL 211 HB -0.02 -0.06 0.18 -0.04 2.12 2.18 1dkrA1 VAL 211 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1dkrA1 VAL 211 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 1dkrA1 GLY 212 H -0.00 0.18 0.13 -0.55 8.43 8.19 1dkrA1 GLY 212 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 1dkrA1 GLY 212 HA3 -0.01 0.21 0.92 -0.51 4.01 4.62 1dkrA1 ASN 213 H -0.01 0.17 0.12 -0.55 8.53 8.26 1dkrA1 ASN 213 HA -0.00 0.07 0.61 -0.75 4.76 4.69 1dkrA1 ASN 213 HB2 -0.00 -0.04 0.13 -0.04 2.88 2.93 1dkrA1 ASN 213 HB3 -0.00 0.06 0.12 -0.04 2.79 2.93 1dkrA1 ASN 213 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1dkrA1 ASN 213 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 1dkrA1 ILE 214 H -0.00 0.17 0.17 -0.55 8.25 8.04 1dkrA1 ILE 214 HA -0.00 0.23 0.77 -0.75 4.18 4.42 1dkrA1 ILE 214 HB -0.00 -0.03 -0.01 -0.04 1.89 1.81 1dkrA1 ILE 214 HG12 -0.01 -0.03 -0.15 -0.04 1.49 1.27 1dkrA1 ILE 214 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.17 1dkrA1 ILE 214 HG23 -0.01 -0.01 -0.47 -0.04 0.93 0.40 1dkrA1 ILE 214 HD13 -0.00 0.01 -0.24 -0.04 0.88 0.61 1dkrA1 GLU 215 H -0.00 0.01 0.01 -0.55 8.60 8.07 1dkrA1 GLU 215 HA 0.00 0.12 0.34 -0.75 4.29 4.00 1dkrA1 GLU 215 HB2 -0.00 -0.09 0.15 -0.04 2.09 2.11 1dkrA1 GLU 215 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 1dkrA1 GLU 215 HG2 -0.00 0.15 0.09 -0.04 2.34 2.54 1dkrA1 GLU 215 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.31 1dkrA1 GLY 216 H 0.00 0.91 0.27 -0.55 8.43 9.06 1dkrA1 GLY 216 HA2 0.00 0.04 0.42 -0.51 4.01 3.97 1dkrA1 GLY 216 HA3 0.00 0.02 0.59 -0.51 4.01 4.12 1dkrA1 LYS 217 H 0.00 0.17 -0.87 -0.55 8.42 7.17 1dkrA1 LYS 217 HA 0.01 0.21 0.52 -0.75 4.32 4.31 1dkrA1 LYS 217 HB2 0.00 -0.05 -0.16 -0.04 1.87 1.62 1dkrA1 LYS 217 HB3 0.01 0.10 -0.15 -0.04 1.79 1.71 1dkrA1 LYS 217 HG2 0.00 0.01 -0.26 -0.04 1.46 1.17 1dkrA1 LYS 217 HG3 0.00 -0.04 -0.45 -0.04 1.46 0.93 1dkrA1 LYS 217 HD2 -0.00 0.13 -0.11 -0.04 1.69 1.67 1dkrA1 LYS 217 HD3 -0.00 0.06 -0.34 -0.04 1.68 1.36 1dkrA1 LYS 217 HE2 -0.00 -0.09 -0.18 -0.04 2.99 2.67 1dkrA1 LYS 217 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 1dkrA1 THR 218 H 0.03 1.00 0.39 -0.55 8.28 9.15 1dkrA1 THR 218 HA 0.06 -0.01 0.86 -0.75 4.39 4.54 1dkrA1 THR 218 HB 0.07 0.06 0.04 -0.04 4.32 4.44 1dkrA1 THR 218 HG23 0.24 -0.04 -0.18 -0.04 1.22 1.20 1dkrA1 ALA 219 H 0.04 0.72 0.32 -0.55 8.40 8.94 1dkrA1 ALA 219 HA 0.01 0.29 0.91 -0.75 4.34 4.79 1dkrA1 ALA 219 HB3 0.00 -0.03 -0.02 -0.04 1.41 1.32 1dkrA1 ILE 220 H -0.04 0.59 0.27 -0.55 8.25 8.52 1dkrA1 ILE 220 HA 0.01 0.15 0.91 -0.75 4.18 4.49 1dkrA1 ILE 220 HB -0.22 -0.05 0.09 -0.04 1.89 1.67 1dkrA1 ILE 220 HG12 -0.08 0.03 -0.27 -0.04 1.49 1.13 1dkrA1 ILE 220 HG13 -0.09 0.08 -0.34 -0.04 1.21 0.82 1dkrA1 ILE 220 HG23 -0.58 -0.01 -0.22 -0.04 0.93 0.08 1dkrA1 ILE 220 HD13 -0.53 0.01 -0.15 -0.04 0.88 0.16 1dkrA1 LEU 221 H 0.01 0.68 0.23 -0.55 8.37 8.74 1dkrA1 LEU 221 HA -0.02 0.21 0.85 -0.75 4.35 4.63 1dkrA1 LEU 221 HB2 0.02 0.14 0.31 -0.04 1.64 2.07 1dkrA1 LEU 221 HB3 0.01 -0.10 0.03 -0.04 1.64 1.53 1dkrA1 LEU 221 HG -0.00 0.03 -0.10 -0.04 1.64 1.53 1dkrA1 LEU 221 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1dkrA1 LEU 221 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1dkrA1 ILE 222 H -0.03 0.55 0.33 -0.55 8.25 8.55 1dkrA1 ILE 222 HA -0.01 0.32 1.15 -0.75 4.18 4.88 1dkrA1 ILE 222 HB -0.07 0.05 -0.17 -0.04 1.89 1.66 1dkrA1 ILE 222 HG12 -0.01 -0.02 -0.30 -0.04 1.49 1.12 1dkrA1 ILE 222 HG13 -0.01 0.04 -0.09 -0.04 1.21 1.10 1dkrA1 ILE 222 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.78 1dkrA1 ILE 222 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.60 1dkrA1 ASP 223 H 0.01 0.68 0.36 -0.55 8.40 8.90 1dkrA1 ASP 223 HA 0.02 0.09 0.75 -0.75 4.63 4.74 1dkrA1 ASP 223 HB2 0.03 0.03 -0.20 -0.04 2.71 2.53 1dkrA1 ASP 223 HB3 0.05 0.02 -0.16 -0.04 2.70 2.57 1dkrA1 ASP 224 H 0.08 0.13 0.20 -0.55 8.40 8.27 1dkrA1 ASP 224 HA 0.02 0.08 0.72 -0.75 4.63 4.70 1dkrA1 ASP 224 HB2 0.18 0.08 0.09 -0.04 2.71 3.02 1dkrA1 ASP 224 HB3 0.08 0.06 0.11 -0.04 2.70 2.91 1dkrA1 ILE 225 H 0.13 0.11 0.14 -0.55 8.25 8.08 1dkrA1 ILE 225 HA 0.12 0.36 1.01 -0.75 4.18 4.91 1dkrA1 ILE 225 HB 0.15 -0.04 0.10 -0.04 1.89 2.06 1dkrA1 ILE 225 HG12 0.41 0.09 -0.08 -0.04 1.49 1.86 1dkrA1 ILE 225 HG13 0.37 -0.10 -0.33 -0.04 1.21 1.11 1dkrA1 ILE 225 HG23 0.06 -0.03 -0.17 -0.04 0.93 0.75 1dkrA1 ILE 225 HD13 0.26 0.01 -0.02 -0.04 0.88 1.08 1dkrA1 ILE 226 H 0.03 0.58 0.22 -0.55 8.25 8.53 1dkrA1 ILE 226 HA 0.03 0.07 0.80 -0.75 4.18 4.33 1dkrA1 ILE 226 HB 0.02 0.07 0.08 -0.04 1.89 2.03 1dkrA1 ILE 226 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.40 1dkrA1 ILE 226 HG13 0.04 -0.00 -0.42 -0.04 1.21 0.78 1dkrA1 ILE 226 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1dkrA1 ILE 226 HD13 0.04 0.04 -0.22 -0.04 0.88 0.70 1dkrA1 ASP 227 H 0.02 0.12 -0.02 -0.55 8.40 7.98 1dkrA1 ASP 227 HA -0.01 0.13 0.83 -0.75 4.63 4.83 1dkrA1 ASP 227 HB2 0.02 0.05 0.03 -0.04 2.71 2.76 1dkrA1 ASP 227 HB3 0.01 -0.13 0.22 -0.04 2.70 2.76 1dkrA1 THR 228 H 0.01 0.13 0.15 -0.55 8.28 8.01 1dkrA1 THR 228 HA -0.01 0.36 0.57 -0.75 4.39 4.56 1dkrA1 THR 228 HB 0.00 0.13 0.10 -0.04 4.32 4.51 1dkrA1 THR 228 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 1dkrA1 ALA 229 H 0.01 -0.11 -0.24 -0.55 8.40 7.51 1dkrA1 ALA 229 HA 0.01 -0.07 0.20 -0.75 4.34 3.73 1dkrA1 ALA 229 HB3 0.00 0.13 -0.20 -0.04 1.41 1.31 1dkrA1 GLY 230 H 0.01 -0.02 -0.50 -0.55 8.43 7.37 1dkrA1 GLY 230 HA2 0.01 0.21 0.44 -0.51 4.01 4.15 1dkrA1 GLY 230 HA3 0.01 0.07 0.26 -0.51 4.01 3.84 1dkrA1 THR 231 H 0.02 -0.02 -0.07 -0.55 8.28 7.66 1dkrA1 THR 231 HA 0.01 0.16 0.29 -0.75 4.39 4.10 1dkrA1 THR 231 HB 0.02 -0.11 0.05 -0.04 4.32 4.24 1dkrA1 THR 231 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1dkrA1 ILE 232 H 0.02 -0.08 -0.34 -0.55 8.25 7.29 1dkrA1 ILE 232 HA 0.01 0.10 0.37 -0.75 4.18 3.91 1dkrA1 ILE 232 HB 0.02 -0.16 0.02 -0.04 1.89 1.74 1dkrA1 ILE 232 HG12 0.03 0.05 -0.10 -0.04 1.49 1.43 1dkrA1 ILE 232 HG13 0.02 0.05 -0.03 -0.04 1.21 1.21 1dkrA1 ILE 232 HG23 0.02 0.04 -0.13 -0.04 0.93 0.81 1dkrA1 ILE 232 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.74 1dkrA1 THR 233 H 0.01 0.49 -0.14 -0.55 8.28 8.09 1dkrA1 THR 233 HA 0.00 0.03 0.39 -0.75 4.39 4.06 1dkrA1 THR 233 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1dkrA1 THR 233 HG23 0.00 -0.03 -0.16 -0.04 1.22 0.99 1dkrA1 LEU 234 H 0.01 0.59 -0.12 -0.55 8.37 8.30 1dkrA1 LEU 234 HA 0.00 0.03 0.31 -0.75 4.35 3.94 1dkrA1 LEU 234 HB2 0.01 0.25 0.14 -0.04 1.64 2.00 1dkrA1 LEU 234 HB3 0.01 0.02 -0.06 -0.04 1.64 1.56 1dkrA1 LEU 234 HG 0.01 0.02 -0.01 -0.04 1.64 1.61 1dkrA1 LEU 234 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 1dkrA1 LEU 234 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1dkrA1 ALA 235 H 0.00 0.53 -0.14 -0.55 8.40 8.25 1dkrA1 ALA 235 HA -0.00 0.03 0.39 -0.75 4.34 4.00 1dkrA1 ALA 235 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1dkrA1 ALA 236 H 0.00 0.62 -0.19 -0.55 8.40 8.29 1dkrA1 ALA 236 HA -0.01 -0.02 0.25 -0.75 4.34 3.81 1dkrA1 ALA 236 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1dkrA1 ASN 237 H -0.00 0.62 -0.11 -0.55 8.53 8.49 1dkrA1 ASN 237 HA -0.01 0.00 0.41 -0.75 4.76 4.41 1dkrA1 ASN 237 HB2 -0.00 0.09 0.17 -0.04 2.88 3.09 1dkrA1 ASN 237 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.74 1dkrA1 ASN 237 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 1dkrA1 ASN 237 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 1dkrA1 ALA 238 H -0.00 0.62 -0.13 -0.55 8.40 8.34 1dkrA1 ALA 238 HA -0.00 -0.00 0.30 -0.75 4.34 3.88 1dkrA1 ALA 238 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1dkrA1 LEU 239 H -0.01 0.51 -0.25 -0.55 8.37 8.08 1dkrA1 LEU 239 HA -0.01 0.01 0.31 -0.75 4.35 3.91 1dkrA1 LEU 239 HB2 -0.01 0.10 0.07 -0.04 1.64 1.76 1dkrA1 LEU 239 HB3 -0.01 -0.03 -0.09 -0.04 1.64 1.47 1dkrA1 LEU 239 HG -0.01 0.11 -0.14 -0.04 1.64 1.56 1dkrA1 LEU 239 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1dkrA1 LEU 239 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 1dkrA1 VAL 240 H -0.01 0.52 -0.09 -0.55 8.24 8.11 1dkrA1 VAL 240 HA -0.01 0.10 0.34 -0.75 4.13 3.81 1dkrA1 VAL 240 HB -0.01 0.08 0.14 -0.04 2.12 2.29 1dkrA1 VAL 240 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 1dkrA1 VAL 240 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 1dkrA1 GLU 241 H -0.00 0.46 -0.29 -0.55 8.60 8.22 1dkrA1 GLU 241 HA -0.00 0.17 0.97 -0.75 4.29 4.68 1dkrA1 GLU 241 HB2 -0.00 -0.06 0.18 -0.04 2.09 2.17 1dkrA1 GLU 241 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 1dkrA1 GLU 241 HG2 -0.00 0.16 -0.03 -0.04 2.34 2.42 1dkrA1 GLU 241 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 1dkrA1 ASN 242 H -0.00 0.49 -0.49 -0.55 8.53 7.98 1dkrA1 ASN 242 HA -0.00 0.14 0.83 -0.75 4.76 4.98 1dkrA1 ASN 242 HB2 -0.00 0.15 0.12 -0.04 2.88 3.10 1dkrA1 ASN 242 HB3 -0.00 -0.13 0.20 -0.04 2.79 2.82 1dkrA1 ASN 242 HD21 -0.00 -0.10 -0.03 -0.04 7.03 6.86 1dkrA1 ASN 242 HD22 -0.00 0.45 0.00 -0.04 7.74 8.15 1dkrA1 GLY 243 H -0.00 0.28 -0.15 -0.55 8.43 8.02 1dkrA1 GLY 243 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 1dkrA1 GLY 243 HA3 -0.00 0.08 0.77 -0.51 4.01 4.35 1dkrA1 ALA 244 H -0.00 0.30 -0.11 -0.55 8.40 8.04 1dkrA1 ALA 244 HA 0.00 0.21 0.57 -0.75 4.34 4.37 1dkrA1 ALA 244 HB3 -0.00 -0.03 -0.17 -0.04 1.41 1.16 1dkrA1 LYS 245 H 0.01 0.54 -0.01 -0.55 8.42 8.40 1dkrA1 LYS 245 HA 0.00 0.01 0.41 -0.75 4.32 3.98 1dkrA1 LYS 245 HB2 0.01 0.13 0.01 -0.04 1.87 1.98 1dkrA1 LYS 245 HB3 0.02 -0.00 -0.18 -0.04 1.79 1.59 1dkrA1 LYS 245 HG2 0.02 -0.04 -0.22 -0.04 1.46 1.17 1dkrA1 LYS 245 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 1dkrA1 LYS 245 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.58 1dkrA1 LYS 245 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 1dkrA1 LYS 245 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.90 1dkrA1 LYS 245 HE3 0.03 -0.10 -0.01 -0.04 2.99 2.87 1dkrA1 GLU 246 H 0.01 0.31 0.16 -0.55 8.60 8.54 1dkrA1 GLU 246 HA -0.04 0.14 0.36 -0.75 4.29 3.99 1dkrA1 GLU 246 HB2 -0.15 -0.03 0.08 -0.04 2.09 1.94 1dkrA1 GLU 246 HB3 -0.04 0.16 0.15 -0.04 1.99 2.22 1dkrA1 GLU 246 HG2 0.04 -0.05 -0.27 -0.04 2.34 2.02 1dkrA1 GLU 246 HG3 0.10 -0.05 -0.07 -0.04 2.34 2.28 1dkrA1 VAL 247 H -0.13 0.28 0.20 -0.55 8.24 8.05 1dkrA1 VAL 247 HA -0.01 0.31 1.10 -0.75 4.13 4.78 1dkrA1 VAL 247 HB -0.05 0.03 0.02 -0.04 2.12 2.08 1dkrA1 VAL 247 HG13 -0.01 -0.04 -0.14 -0.04 0.97 0.74 1dkrA1 VAL 247 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 1dkrA1 TYR 248 H 0.12 0.76 0.42 -0.55 8.29 9.04 1dkrA1 TYR 248 HA 0.10 0.08 0.84 -0.75 4.56 4.83 1dkrA1 TYR 248 HB2 0.03 0.08 0.12 -0.04 3.06 3.25 1dkrA1 TYR 248 HB3 0.26 -0.01 0.05 -0.04 2.98 3.24 1dkrA1 TYR 248 HD2 0.15 0.07 -0.09 -0.04 7.15 7.24 1dkrA1 TYR 248 HE2 0.08 0.02 -0.13 -0.04 6.85 6.78 1dkrA1 ALA 249 H 0.27 0.57 0.35 -0.55 8.40 9.04 1dkrA1 ALA 249 HA 0.07 0.26 0.93 -0.75 4.34 4.85 1dkrA1 ALA 249 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.36 1dkrA1 CYS 250 H 0.05 0.63 0.40 -0.55 8.50 9.04 1dkrA1 CYS 250 HA 0.11 0.25 0.85 -0.75 4.58 5.04 1dkrA1 CYS 250 HB2 0.14 0.07 0.14 -0.04 2.97 3.28 1dkrA1 CYS 250 HB3 0.33 0.01 -0.05 -0.04 2.97 3.21 1dkrA1 CYS 251 H 0.04 0.71 0.38 -0.55 8.50 9.08 1dkrA1 CYS 251 HA 0.01 0.50 0.59 -0.75 4.58 4.93 1dkrA1 CYS 251 HB2 0.02 -0.09 -0.52 -0.04 2.97 2.34 1dkrA1 CYS 251 HB3 0.03 0.00 -0.40 -0.04 2.97 2.56 1dkrA1 THR 252 H -0.10 0.31 0.31 -0.55 8.28 8.25 1dkrA1 THR 252 HA -0.12 0.11 0.70 -0.75 4.39 4.32 1dkrA1 THR 252 HB -0.64 0.08 0.25 -0.04 4.32 3.98 1dkrA1 THR 252 HG23 -0.33 -0.01 -0.08 -0.04 1.22 0.75 1dkrA1 HIS 253 H -0.16 0.67 0.32 -0.55 8.41 8.69 1dkrA1 HIS 253 HA -0.05 0.20 0.80 -0.75 4.63 4.83 1dkrA1 HIS 253 HB2 -0.04 -0.13 0.16 -0.04 3.26 3.21 1dkrA1 HIS 253 HB3 -0.45 -0.01 -0.07 -0.04 3.20 2.63 1dkrA1 HIS 253 HD2 0.24 -0.12 -0.05 -0.04 6.97 7.00 1dkrA1 HIS 253 HE1 0.17 0.26 0.07 -0.04 7.75 8.20 1dkrA1 PRO 254 HA -0.01 0.05 0.75 -0.51 4.44 4.72 1dkrA1 PRO 254 HB2 0.00 0.08 0.07 -0.04 2.28 2.39 1dkrA1 PRO 254 HB3 0.05 0.02 0.01 -0.04 2.02 2.06 1dkrA1 PRO 254 HG2 -0.01 0.08 0.11 -0.04 2.03 2.17 1dkrA1 PRO 254 HG3 0.06 0.25 0.15 -0.04 2.03 2.44 1dkrA1 PRO 254 HD2 0.02 -0.10 0.21 -0.04 3.68 3.77 1dkrA1 PRO 254 HD3 0.02 0.26 0.19 -0.04 3.65 4.09 1dkrA1 VAL 255 H -0.08 0.18 0.10 -0.55 8.24 7.89 1dkrA1 VAL 255 HA -0.16 0.07 0.45 -0.75 4.13 3.74 1dkrA1 VAL 255 HB -0.05 -0.05 0.06 -0.04 2.12 2.04 1dkrA1 VAL 255 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.75 1dkrA1 VAL 255 HG23 -0.24 -0.01 -0.07 -0.04 0.95 0.58 1dkrA1 LEU 256 H -0.03 0.60 0.27 -0.55 8.37 8.66 1dkrA1 LEU 256 HA -0.02 0.19 0.37 -0.75 4.35 4.14 1dkrA1 LEU 256 HB2 -0.05 0.15 -0.12 -0.04 1.64 1.58 1dkrA1 LEU 256 HB3 -0.05 -0.09 0.02 -0.04 1.64 1.48 1dkrA1 LEU 256 HG -0.03 -0.14 -0.33 -0.04 1.64 1.09 1dkrA1 LEU 256 HD13 -0.07 0.03 -0.10 -0.04 0.93 0.75 1dkrA1 LEU 256 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1dkrA1 SER 257 H -0.02 0.04 -0.13 -0.55 8.46 7.81 1dkrA1 SER 257 HA -0.02 0.27 0.84 -0.75 4.49 4.83 1dkrA1 SER 257 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.96 1dkrA1 SER 257 HB3 -0.02 0.03 -0.06 -0.04 3.93 3.84 1dkrA1 GLY 258 H -0.01 0.13 0.16 -0.55 8.43 8.15 1dkrA1 GLY 258 HA2 -0.01 0.07 0.37 -0.51 4.01 3.93 1dkrA1 GLY 258 HA3 -0.01 0.05 0.44 -0.51 4.01 3.98 1dkrA1 PRO 259 HA -0.01 0.09 0.40 -0.51 4.44 4.41 1dkrA1 PRO 259 HB2 -0.01 0.01 0.12 -0.04 2.28 2.37 1dkrA1 PRO 259 HB3 -0.01 0.04 0.10 -0.04 2.02 2.12 1dkrA1 PRO 259 HG2 -0.00 0.11 -0.06 -0.04 2.03 2.04 1dkrA1 PRO 259 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1dkrA1 PRO 259 HD2 -0.01 0.09 0.23 -0.04 3.68 3.96 1dkrA1 PRO 259 HD3 -0.01 0.10 0.22 -0.04 3.65 3.92 1dkrA1 ALA 260 H -0.01 0.49 -0.58 -0.55 8.40 7.75 1dkrA1 ALA 260 HA -0.01 0.17 0.15 -0.75 4.34 3.90 1dkrA1 ALA 260 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31 1dkrA1 VAL 261 H -0.03 0.20 -0.24 -0.55 8.24 7.62 1dkrA1 VAL 261 HA -0.04 0.04 0.19 -0.75 4.13 3.57 1dkrA1 VAL 261 HB -0.04 -0.03 -0.02 -0.04 2.12 1.98 1dkrA1 VAL 261 HG13 -0.06 -0.01 -0.38 -0.04 0.97 0.48 1dkrA1 VAL 261 HG23 -0.07 0.03 -0.10 -0.04 0.95 0.76 1dkrA1 GLU 262 H -0.02 0.13 -0.22 -0.55 8.60 7.94 1dkrA1 GLU 262 HA -0.02 0.06 0.37 -0.75 4.29 3.95 1dkrA1 GLU 262 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.11 1dkrA1 GLU 262 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 1dkrA1 GLU 262 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 1dkrA1 GLU 262 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1dkrA1 ARG 263 H -0.01 0.59 -0.09 -0.55 8.46 8.39 1dkrA1 ARG 263 HA -0.01 0.02 0.33 -0.75 4.34 3.92 1dkrA1 ARG 263 HB2 -0.00 0.17 0.03 -0.04 1.90 2.06 1dkrA1 ARG 263 HB3 -0.00 -0.08 -0.05 -0.04 1.80 1.63 1dkrA1 ARG 263 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 1dkrA1 ARG 263 HG3 -0.01 0.18 -0.03 -0.04 1.67 1.78 1dkrA1 ARG 263 HD2 -0.00 0.22 -0.15 -0.04 3.22 3.25 1dkrA1 ARG 263 HD3 0.00 -0.07 -0.18 -0.04 3.22 2.93 1dkrA1 ILE 264 H -0.01 0.43 -0.33 -0.55 8.25 7.79 1dkrA1 ILE 264 HA 0.00 0.00 0.61 -0.75 4.18 4.04 1dkrA1 ILE 264 HB -0.01 0.12 0.05 -0.04 1.89 2.01 1dkrA1 ILE 264 HG12 0.01 -0.08 -0.08 -0.04 1.49 1.30 1dkrA1 ILE 264 HG13 -0.00 0.11 -0.09 -0.04 1.21 1.20 1dkrA1 ILE 264 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 1dkrA1 ILE 264 HD13 0.00 -0.05 -0.21 -0.04 0.88 0.58 1dkrA1 ASN 265 H -0.01 0.49 0.04 -0.55 8.53 8.50 1dkrA1 ASN 265 HA -0.00 -0.00 0.49 -0.75 4.76 4.49 1dkrA1 ASN 265 HB2 -0.01 0.06 0.17 -0.04 2.88 3.05 1dkrA1 ASN 265 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.75 1dkrA1 ASN 265 HD21 -0.04 0.34 0.09 -0.04 7.03 7.39 1dkrA1 ASN 265 HD22 -0.02 -0.08 -0.03 -0.04 7.74 7.56 1dkrA1 ASN 266 H -0.01 0.35 -0.24 -0.55 8.53 8.08 1dkrA1 ASN 266 HA -0.00 0.15 0.84 -0.75 4.76 4.99 1dkrA1 ASN 266 HB2 -0.00 -0.00 -0.05 -0.04 2.88 2.79 1dkrA1 ASN 266 HB3 -0.00 -0.05 0.09 -0.04 2.79 2.78 1dkrA1 ASN 266 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.87 1dkrA1 ASN 266 HD22 -0.00 0.07 -0.00 -0.04 7.74 7.76 1dkrA1 SER 267 H -0.00 0.14 -0.41 -0.55 8.46 7.64 1dkrA1 SER 267 HA -0.01 0.05 0.56 -0.75 4.49 4.34 1dkrA1 SER 267 HB2 -0.00 -0.19 0.21 -0.04 3.95 3.92 1dkrA1 SER 267 HB3 -0.00 0.20 0.24 -0.04 3.93 4.33 1dkrA1 THR 268 H -0.01 0.06 0.08 -0.55 8.28 7.86 1dkrA1 THR 268 HA -0.02 0.22 0.55 -0.75 4.39 4.39 1dkrA1 THR 268 HB -0.03 0.03 0.12 -0.04 4.32 4.40 1dkrA1 THR 268 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 1dkrA1 ILE 269 H -0.01 -0.03 -0.41 -0.55 8.25 7.24 1dkrA1 ILE 269 HA -0.06 0.09 0.38 -0.75 4.18 3.84 1dkrA1 ILE 269 HB 0.01 0.08 0.00 -0.04 1.89 1.94 1dkrA1 ILE 269 HG12 0.01 0.03 -0.19 -0.04 1.49 1.29 1dkrA1 ILE 269 HG13 -0.00 -0.10 -0.06 -0.04 1.21 1.01 1dkrA1 ILE 269 HG23 0.04 -0.04 -0.36 -0.04 0.93 0.53 1dkrA1 ILE 269 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1dkrA1 LYS 270 H -0.21 0.76 0.46 -0.55 8.42 8.87 1dkrA1 LYS 270 HA -0.10 0.05 0.40 -0.75 4.32 3.93 1dkrA1 LYS 270 HB2 -0.36 0.00 0.20 -0.04 1.87 1.66 1dkrA1 LYS 270 HB3 -0.90 -0.06 0.13 -0.04 1.79 0.92 1dkrA1 LYS 270 HG2 -0.06 -0.03 -0.17 -0.04 1.46 1.16 1dkrA1 LYS 270 HG3 -0.08 -0.00 0.05 -0.04 1.46 1.39 1dkrA1 LYS 270 HD2 -0.13 0.02 0.01 -0.04 1.69 1.55 1dkrA1 LYS 270 HD3 -0.33 -0.02 -0.06 -0.04 1.68 1.23 1dkrA1 LYS 270 HE2 0.14 0.00 -0.03 -0.04 2.99 3.06 1dkrA1 LYS 270 HE3 0.17 -0.02 -0.05 -0.04 2.99 3.04 1dkrA1 GLU 271 H -0.03 0.17 0.06 -0.55 8.60 8.24 1dkrA1 GLU 271 HA 0.11 0.28 0.53 -0.75 4.29 4.45 1dkrA1 GLU 271 HB2 0.23 0.07 -0.27 -0.04 2.09 2.08 1dkrA1 GLU 271 HB3 0.47 -0.09 -0.06 -0.04 1.99 2.27 1dkrA1 GLU 271 HG2 0.11 0.02 -0.29 -0.04 2.34 2.14 1dkrA1 GLU 271 HG3 0.12 -0.00 -0.26 -0.04 2.34 2.16 1dkrA1 LEU 272 H 0.16 0.66 0.35 -0.55 8.37 8.99 1dkrA1 LEU 272 HA 0.16 0.29 1.02 -0.75 4.35 5.06 1dkrA1 LEU 272 HB2 0.11 -0.01 -0.02 -0.04 1.64 1.68 1dkrA1 LEU 272 HB3 0.22 0.02 0.12 -0.04 1.64 1.95 1dkrA1 LEU 272 HG 0.19 0.02 -0.43 -0.04 1.64 1.37 1dkrA1 LEU 272 HD13 0.09 0.02 -0.19 -0.04 0.93 0.81 1dkrA1 LEU 272 HD23 0.11 -0.03 -0.15 -0.04 0.89 0.77 1dkrA1 VAL 273 H 0.13 0.61 0.42 -0.55 8.24 8.85 1dkrA1 VAL 273 HA -0.22 0.35 1.11 -0.75 4.13 4.60 1dkrA1 VAL 273 HB 0.09 -0.09 0.17 -0.04 2.12 2.25 1dkrA1 VAL 273 HG13 -0.44 0.00 -0.07 -0.04 0.97 0.43 1dkrA1 VAL 273 HG23 -0.14 0.02 -0.17 -0.04 0.95 0.62 1dkrA1 VAL 274 H -0.19 0.59 0.45 -0.55 8.24 8.54 1dkrA1 VAL 274 HA -0.00 0.35 0.91 -0.75 4.13 4.63 1dkrA1 VAL 274 HB 0.06 -0.03 0.09 -0.04 2.12 2.19 1dkrA1 VAL 274 HG13 0.15 -0.03 -0.28 -0.04 0.97 0.77 1dkrA1 VAL 274 HG23 0.25 0.03 -0.12 -0.04 0.95 1.07 1dkrA1 THR 275 H -0.02 0.33 0.29 -0.55 8.28 8.33 1dkrA1 THR 275 HA -0.05 0.30 1.07 -0.75 4.39 4.95 1dkrA1 THR 275 HB -0.02 -0.09 0.15 -0.04 4.32 4.32 1dkrA1 THR 275 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 1dkrA1 ASN 276 H 0.00 0.17 0.25 -0.55 8.53 8.41 1dkrA1 ASN 276 HA 0.04 0.34 0.86 -0.75 4.76 5.25 1dkrA1 ASN 276 HB2 0.03 -0.01 0.11 -0.04 2.88 2.97 1dkrA1 ASN 276 HB3 0.02 0.10 -0.02 -0.04 2.79 2.84 1dkrA1 ASN 276 HD21 0.01 -0.11 0.05 -0.04 7.03 6.94 1dkrA1 ASN 276 HD22 0.01 0.09 -0.01 -0.04 7.74 7.79 1dkrA1 SER 277 H 0.06 0.23 -0.34 -0.55 8.46 7.86 1dkrA1 SER 277 HA 0.09 0.03 0.35 -0.75 4.49 4.20 1dkrA1 SER 277 HB2 0.25 -0.01 -0.22 -0.04 3.95 3.92 1dkrA1 SER 277 HB3 0.17 -0.02 -0.01 -0.04 3.93 4.04 1dkrA1 ILE 278 H 0.04 0.26 -0.29 -0.55 8.25 7.70 1dkrA1 ILE 278 HA 0.00 0.06 0.76 -0.75 4.18 4.24 1dkrA1 ILE 278 HB -0.07 0.12 -0.05 -0.04 1.89 1.84 1dkrA1 ILE 278 HG12 -0.19 -0.04 -0.22 -0.04 1.49 1.00 1dkrA1 ILE 278 HG13 -0.11 -0.12 -0.42 -0.04 1.21 0.52 1dkrA1 ILE 278 HG23 -0.07 0.08 -0.07 -0.04 0.93 0.82 1dkrA1 ILE 278 HD13 -0.75 -0.04 -0.39 -0.04 0.88 -0.34 1dkrA1 LYS 279 H -0.01 0.11 0.10 -0.55 8.42 8.07 1dkrA1 LYS 279 HA 0.01 -0.02 0.44 -0.75 4.32 4.00 1dkrA1 LYS 279 HB2 -0.00 0.00 0.26 -0.04 1.87 2.09 1dkrA1 LYS 279 HB3 0.00 0.02 0.14 -0.04 1.79 1.92 1dkrA1 LYS 279 HG2 0.01 0.09 0.04 -0.04 1.46 1.55 1dkrA1 LYS 279 HG3 0.01 -0.13 0.10 -0.04 1.46 1.39 1dkrA1 LYS 279 HD2 0.02 0.12 0.09 -0.04 1.69 1.87 1dkrA1 LYS 279 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1dkrA1 LYS 279 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1dkrA1 LYS 279 HE3 0.01 0.03 0.03 -0.04 2.99 3.01 1dkrA1 LEU 280 H 0.01 0.05 0.14 -0.55 8.37 8.02 1dkrA1 LEU 280 HA -0.03 0.19 0.55 -0.75 4.35 4.31 1dkrA1 LEU 280 HB2 0.01 -0.10 0.10 -0.04 1.64 1.60 1dkrA1 LEU 280 HB3 -0.05 0.16 -0.20 -0.04 1.64 1.51 1dkrA1 LEU 280 HG -0.19 0.04 -0.03 -0.04 1.64 1.42 1dkrA1 LEU 280 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.85 1dkrA1 LEU 280 HD23 0.18 -0.02 -0.04 -0.04 0.89 0.97 1dkrA1 PRO 281 HA -0.02 -0.06 0.35 -0.51 4.44 4.19 1dkrA1 PRO 281 HB2 -0.04 -0.19 0.10 -0.04 2.28 2.11 1dkrA1 PRO 281 HB3 -0.04 0.05 0.17 -0.04 2.02 2.16 1dkrA1 PRO 281 HG2 -0.08 0.30 0.10 -0.04 2.03 2.31 1dkrA1 PRO 281 HG3 -0.07 -0.01 0.08 -0.04 2.03 1.98 1dkrA1 PRO 281 HD2 -0.09 0.05 0.15 -0.04 3.68 3.74 1dkrA1 PRO 281 HD3 -0.05 0.19 0.18 -0.04 3.65 3.92 1dkrA1 GLU 282 H -0.01 0.08 0.23 -0.55 8.60 8.35 1dkrA1 GLU 282 HA -0.01 0.09 0.49 -0.75 4.29 4.10 1dkrA1 GLU 282 HB2 -0.00 -0.01 0.20 -0.04 2.09 2.23 1dkrA1 GLU 282 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.98 1dkrA1 GLU 282 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 1dkrA1 GLU 282 HG3 -0.00 0.05 0.08 -0.04 2.34 2.42 1dkrA1 GLU 283 H -0.02 -0.07 -0.15 -0.55 8.60 7.82 1dkrA1 GLU 283 HA -0.02 0.05 0.20 -0.75 4.29 3.78 1dkrA1 GLU 283 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.10 1dkrA1 GLU 283 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 1dkrA1 GLU 283 HG2 -0.01 0.04 0.01 -0.04 2.34 2.35 1dkrA1 GLU 283 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1dkrA1 LYS 284 H -0.04 -0.02 0.02 -0.55 8.42 7.83 1dkrA1 LYS 284 HA -0.04 0.08 0.61 -0.75 4.32 4.22 1dkrA1 LYS 284 HB2 -0.05 -0.00 0.02 -0.04 1.87 1.79 1dkrA1 LYS 284 HB3 -0.04 0.01 -0.03 -0.04 1.79 1.68 1dkrA1 LYS 284 HG2 -0.03 0.05 -0.02 -0.04 1.46 1.42 1dkrA1 LYS 284 HG3 -0.03 -0.08 0.06 -0.04 1.46 1.37 1dkrA1 LYS 284 HD2 -0.02 0.00 0.00 -0.04 1.69 1.63 1dkrA1 LYS 284 HD3 -0.03 0.00 0.00 -0.04 1.68 1.61 1dkrA1 LYS 284 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.95 1dkrA1 LYS 284 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.93 1dkrA1 LYS 285 H -0.05 0.10 0.13 -0.55 8.42 8.05 1dkrA1 LYS 285 HA -0.12 0.23 0.86 -0.75 4.32 4.54 1dkrA1 LYS 285 HB2 -0.04 0.09 -0.04 -0.04 1.87 1.83 1dkrA1 LYS 285 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.70 1dkrA1 LYS 285 HG2 -0.05 0.04 -0.49 -0.04 1.46 0.92 1dkrA1 LYS 285 HG3 -0.06 0.00 -0.03 -0.04 1.46 1.33 1dkrA1 LYS 285 HD2 -0.00 0.05 -0.07 -0.04 1.69 1.62 1dkrA1 LYS 285 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1dkrA1 LYS 285 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1dkrA1 LYS 285 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 1dkrA1 ILE 286 H -0.24 0.19 0.08 -0.55 8.25 7.73 1dkrA1 ILE 286 HA -0.09 0.11 0.69 -0.75 4.18 4.14 1dkrA1 ILE 286 HB -0.46 0.02 -0.06 -0.04 1.89 1.35 1dkrA1 ILE 286 HG12 -0.19 -0.03 -0.20 -0.04 1.49 1.04 1dkrA1 ILE 286 HG13 -0.42 0.04 -0.04 -0.04 1.21 0.74 1dkrA1 ILE 286 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 1dkrA1 ILE 286 HD13 -0.34 -0.00 -0.12 -0.04 0.88 0.38 1dkrA1 GLU 287 H -0.01 0.13 0.10 -0.55 8.60 8.27 1dkrA1 GLU 287 HA 0.02 0.11 0.47 -0.75 4.29 4.13 1dkrA1 GLU 287 HB2 0.01 0.03 0.19 -0.04 2.09 2.28 1dkrA1 GLU 287 HB3 0.02 0.04 0.04 -0.04 1.99 2.04 1dkrA1 GLU 287 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.27 1dkrA1 GLU 287 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1dkrA1 ARG 288 H 0.05 0.14 0.01 -0.55 8.46 8.11 1dkrA1 ARG 288 HA 0.09 0.16 0.87 -0.75 4.34 4.71 1dkrA1 ARG 288 HB2 0.06 -0.01 0.17 -0.04 1.90 2.07 1dkrA1 ARG 288 HB3 0.07 0.15 0.28 -0.04 1.80 2.26 1dkrA1 ARG 288 HG2 0.03 0.11 0.11 -0.04 1.67 1.88 1dkrA1 ARG 288 HG3 0.04 -0.06 -0.08 -0.04 1.67 1.54 1dkrA1 ARG 288 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 1dkrA1 ARG 288 HD3 0.02 -0.23 0.06 -0.04 3.22 3.03 1dkrA1 PHE 289 H 0.19 0.38 0.10 -0.55 8.34 8.46 1dkrA1 PHE 289 HA 0.01 0.18 1.01 -0.75 4.62 5.07 1dkrA1 PHE 289 HB2 -0.00 -0.04 -0.31 -0.04 3.15 2.76 1dkrA1 PHE 289 HB3 -0.00 0.12 -0.32 -0.04 3.06 2.82 1dkrA1 PHE 289 HD2 -0.02 0.05 -0.15 -0.04 7.28 7.13 1dkrA1 PHE 289 HE2 -0.03 -0.03 -0.13 -0.04 7.38 7.16 1dkrA1 PHE 289 HZ -0.03 -0.03 -0.13 -0.04 7.32 7.10 1dkrA1 LYS 290 H -0.53 0.68 0.37 -0.55 8.42 8.39 1dkrA1 LYS 290 HA -0.55 0.13 0.86 -0.75 4.32 4.01 1dkrA1 LYS 290 HB2 -0.23 0.07 -0.16 -0.04 1.87 1.50 1dkrA1 LYS 290 HB3 -0.46 -0.03 0.04 -0.04 1.79 1.30 1dkrA1 LYS 290 HG2 -0.93 0.01 -0.09 -0.04 1.46 0.40 1dkrA1 LYS 290 HG3 -0.66 -0.06 -0.32 -0.04 1.46 0.38 1dkrA1 LYS 290 HD2 -0.29 0.01 -0.03 -0.04 1.69 1.33 1dkrA1 LYS 290 HD3 -0.20 0.06 0.07 -0.04 1.68 1.56 1dkrA1 LYS 290 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 1dkrA1 LYS 290 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.80 1dkrA1 GLN 291 H -0.56 0.21 0.13 -0.55 8.47 7.70 1dkrA1 GLN 291 HA -0.38 0.26 1.05 -0.75 4.36 4.53 1dkrA1 GLN 291 HB2 -0.23 -0.00 -0.09 -0.04 2.15 1.79 1dkrA1 GLN 291 HB3 -0.12 -0.02 0.06 -0.04 2.02 1.89 1dkrA1 GLN 291 HG2 -0.03 -0.02 -0.43 -0.04 2.40 1.88 1dkrA1 GLN 291 HG3 0.04 0.07 -0.37 -0.04 2.39 2.08 1dkrA1 GLN 291 HE21 0.10 -0.03 -0.04 -0.04 6.97 6.96 1dkrA1 GLN 291 HE22 0.08 0.00 -0.08 -0.04 7.69 7.65 1dkrA1 LEU 292 H -0.19 0.76 0.42 -0.55 8.37 8.81 1dkrA1 LEU 292 HA -0.13 0.15 0.79 -0.75 4.35 4.41 1dkrA1 LEU 292 HB2 -0.11 -0.06 0.04 -0.04 1.64 1.46 1dkrA1 LEU 292 HB3 -0.09 0.02 0.06 -0.04 1.64 1.58 1dkrA1 LEU 292 HG -0.35 0.04 -0.10 -0.04 1.64 1.19 1dkrA1 LEU 292 HD13 -0.19 0.01 -0.11 -0.04 0.93 0.60 1dkrA1 LEU 292 HD23 -0.31 0.02 -0.11 -0.04 0.89 0.45 1dkrA1 SER 293 H -0.05 0.24 0.19 -0.55 8.46 8.29 1dkrA1 SER 293 HA -0.01 0.06 1.05 -0.75 4.49 4.83 1dkrA1 SER 293 HB2 -0.02 0.13 0.07 -0.04 3.95 4.09 1dkrA1 SER 293 HB3 -0.01 0.09 0.14 -0.04 3.93 4.10 1dkrA1 VAL 294 H 0.01 0.15 0.17 -0.55 8.24 8.02 1dkrA1 VAL 294 HA 0.01 0.20 0.66 -0.75 4.13 4.26 1dkrA1 VAL 294 HB 0.04 0.00 0.08 -0.04 2.12 2.20 1dkrA1 VAL 294 HG13 0.02 0.02 -0.05 -0.04 0.97 0.93 1dkrA1 VAL 294 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 1dkrA1 GLY 295 H 0.01 0.00 -0.21 -0.55 8.43 7.69 1dkrA1 GLY 295 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1dkrA1 GLY 295 HA3 0.01 0.11 0.23 -0.51 4.01 3.85 1dkrA1 PRO 296 HA 0.00 0.11 0.39 -0.51 4.44 4.43 1dkrA1 PRO 296 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 1dkrA1 PRO 296 HB3 0.00 0.10 0.02 -0.04 2.02 2.09 1dkrA1 PRO 296 HG2 -0.00 0.09 0.01 -0.04 2.03 2.09 1dkrA1 PRO 296 HG3 -0.00 0.08 -0.01 -0.04 2.03 2.05 1dkrA1 PRO 296 HD2 0.00 0.23 -0.16 -0.04 3.68 3.71 1dkrA1 PRO 296 HD3 -0.00 0.01 -0.01 -0.04 3.65 3.61 1dkrA1 LEU 297 H 0.02 0.12 -0.33 -0.55 8.37 7.63 1dkrA1 LEU 297 HA 0.03 0.09 0.39 -0.75 4.35 4.11 1dkrA1 LEU 297 HB2 0.03 0.02 0.10 -0.04 1.64 1.74 1dkrA1 LEU 297 HB3 0.03 0.06 0.15 -0.04 1.64 1.84 1dkrA1 LEU 297 HG 0.06 -0.02 -0.22 -0.04 1.64 1.42 1dkrA1 LEU 297 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 1dkrA1 LEU 297 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1dkrA1 LEU 298 H 0.03 0.56 -0.08 -0.55 8.37 8.33 1dkrA1 LEU 298 HA 0.05 0.02 0.31 -0.75 4.35 3.97 1dkrA1 LEU 298 HB2 0.03 0.07 0.03 -0.04 1.64 1.73 1dkrA1 LEU 298 HB3 0.04 -0.02 -0.07 -0.04 1.64 1.55 1dkrA1 LEU 298 HG 0.05 0.04 -0.04 -0.04 1.64 1.65 1dkrA1 LEU 298 HD13 0.06 -0.02 -0.16 -0.04 0.93 0.78 1dkrA1 LEU 298 HD23 0.08 -0.00 -0.19 -0.04 0.89 0.74 1dkrA1 ALA 299 H 0.01 0.55 -0.11 -0.55 8.40 8.30 1dkrA1 ALA 299 HA -0.03 0.00 0.34 -0.75 4.34 3.90 1dkrA1 ALA 299 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1dkrA1 GLU 300 H 0.00 0.54 -0.25 -0.55 8.60 8.35 1dkrA1 GLU 300 HA -0.01 0.04 0.39 -0.75 4.29 3.96 1dkrA1 GLU 300 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1dkrA1 GLU 300 HB3 0.02 0.11 0.14 -0.04 1.99 2.22 1dkrA1 GLU 300 HG2 0.04 -0.01 -0.04 -0.04 2.34 2.29 1dkrA1 GLU 300 HG3 0.03 -0.03 -0.18 -0.04 2.34 2.11 1dkrA1 ALA 301 H 0.02 0.51 -0.13 -0.55 8.40 8.26 1dkrA1 ALA 301 HA 0.03 0.00 0.45 -0.75 4.34 4.07 1dkrA1 ALA 301 HB3 0.07 -0.00 0.04 -0.04 1.41 1.48 1dkrA1 ILE 302 H -0.01 0.66 -0.15 -0.55 8.25 8.20 1dkrA1 ILE 302 HA -0.05 -0.02 0.37 -0.75 4.18 3.72 1dkrA1 ILE 302 HB -0.13 0.19 0.13 -0.04 1.89 2.04 1dkrA1 ILE 302 HG12 -0.04 -0.06 -0.07 -0.04 1.49 1.28 1dkrA1 ILE 302 HG13 -0.01 0.17 -0.01 -0.04 1.21 1.32 1dkrA1 ILE 302 HG23 -0.62 -0.01 -0.19 -0.04 0.93 0.08 1dkrA1 ILE 302 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.60 1dkrA1 ILE 303 H -0.05 0.50 -0.15 -0.55 8.25 8.00 1dkrA1 ILE 303 HA -0.03 0.04 0.31 -0.75 4.18 3.75 1dkrA1 ILE 303 HB -0.02 0.07 0.14 -0.04 1.89 2.04 1dkrA1 ILE 303 HG12 -0.05 0.01 0.02 -0.04 1.49 1.43 1dkrA1 ILE 303 HG13 -0.07 0.02 0.05 -0.04 1.21 1.17 1dkrA1 ILE 303 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 1dkrA1 ILE 303 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 1dkrA1 ARG 304 H 0.01 0.53 -0.18 -0.55 8.46 8.26 1dkrA1 ARG 304 HA 0.01 -0.01 0.28 -0.75 4.34 3.87 1dkrA1 ARG 304 HB2 0.01 0.05 -0.00 -0.04 1.90 1.92 1dkrA1 ARG 304 HB3 -0.00 -0.09 -0.33 -0.04 1.80 1.34 1dkrA1 ARG 304 HG2 -0.02 -0.06 -0.07 -0.04 1.67 1.48 1dkrA1 ARG 304 HG3 -0.00 0.23 0.05 -0.04 1.67 1.90 1dkrA1 ARG 304 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.09 1dkrA1 ARG 304 HD3 -0.01 0.19 -0.14 -0.04 3.22 3.22 1dkrA1 VAL 305 H 0.05 0.55 -0.27 -0.55 8.24 8.02 1dkrA1 VAL 305 HA 0.06 0.02 0.40 -0.75 4.13 3.86 1dkrA1 VAL 305 HB 0.15 0.10 0.13 -0.04 2.12 2.46 1dkrA1 VAL 305 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 1dkrA1 VAL 305 HG23 0.09 -0.01 -0.02 -0.04 0.95 0.97 1dkrA1 HIS 306 H 0.16 0.63 -0.05 -0.55 8.41 8.60 1dkrA1 HIS 306 HA 0.15 0.00 0.31 -0.75 4.63 4.33 1dkrA1 HIS 306 HB2 0.03 -0.06 0.05 -0.04 3.26 3.24 1dkrA1 HIS 306 HB3 -0.03 0.09 0.10 -0.04 3.20 3.32 1dkrA1 HIS 306 HD2 0.00 0.01 -0.18 -0.04 6.97 6.76 1dkrA1 HIS 306 HE1 0.09 0.03 -0.07 -0.04 7.75 7.75 1dkrA1 GLU 307 H 0.07 0.58 -0.17 -0.55 8.60 8.53 1dkrA1 GLU 307 HA -0.09 0.14 0.76 -0.75 4.29 4.34 1dkrA1 GLU 307 HB2 0.02 0.10 0.01 -0.04 2.09 2.18 1dkrA1 GLU 307 HB3 -0.00 -0.07 0.05 -0.04 1.99 1.93 1dkrA1 GLU 307 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1dkrA1 GLU 307 HG3 0.16 -0.01 -0.11 -0.04 2.34 2.33 1dkrA1 GLN 308 H -0.00 0.29 -0.55 -0.55 8.47 7.66 1dkrA1 GLN 308 HA 0.00 0.07 0.38 -0.75 4.36 4.05 1dkrA1 GLN 308 HB2 -0.03 0.09 -0.12 -0.04 2.15 2.05 1dkrA1 GLN 308 HB3 -0.01 -0.11 0.16 -0.04 2.02 2.02 1dkrA1 GLN 308 HG2 -0.01 0.01 0.02 -0.04 2.40 2.38 1dkrA1 GLN 308 HG3 -0.05 0.11 -0.29 -0.04 2.39 2.11 1dkrA1 GLN 308 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.85 1dkrA1 GLN 308 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 1dkrA1 GLN 309 H -0.01 0.37 -0.02 -0.55 8.47 8.27 1dkrA1 GLN 309 HA -0.03 0.12 0.64 -0.75 4.36 4.34 1dkrA1 GLN 309 HB2 -0.03 -0.06 -0.04 -0.04 2.15 1.99 1dkrA1 GLN 309 HB3 -0.06 -0.11 0.11 -0.04 2.02 1.93 1dkrA1 GLN 309 HG2 -0.04 0.04 -0.08 -0.04 2.40 2.28 1dkrA1 GLN 309 HG3 -0.02 0.06 -0.28 -0.04 2.39 2.12 1dkrA1 GLN 309 HE21 -0.02 -0.02 -0.09 -0.04 6.97 6.80 1dkrA1 GLN 309 HE22 -0.01 0.07 -0.10 -0.04 7.69 7.61 1dkrA1 SER 310 H -0.05 0.14 0.10 -0.55 8.46 8.10 1dkrA1 SER 310 HA -0.02 0.13 0.64 -0.75 4.49 4.49 1dkrA1 SER 310 HB2 -0.02 0.10 0.05 -0.04 3.95 4.04 1dkrA1 SER 310 HB3 -0.03 0.04 0.16 -0.04 3.93 4.06 1dkrA1 VAL 311 H -0.03 0.23 0.17 -0.55 8.24 8.06 1dkrA1 VAL 311 HA -0.06 0.18 0.56 -0.75 4.13 4.06 1dkrA1 VAL 311 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 1dkrA1 VAL 311 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.89 1dkrA1 VAL 311 HG23 0.03 0.06 -0.10 -0.04 0.95 0.90 1dkrA1 SER 312 H -0.17 0.12 0.00 -0.55 8.46 7.87 1dkrA1 SER 312 HA -2.01 0.09 0.35 -0.75 4.49 2.17 1dkrA1 SER 312 HB2 -0.05 0.04 0.09 -0.04 3.95 3.99 1dkrA1 SER 312 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1dkrA1 TYR 313 H -0.10 0.15 -0.80 -0.55 8.29 6.98 1dkrA1 TYR 313 HA -0.14 0.16 0.38 -0.75 4.56 4.20 1dkrA1 TYR 313 HB2 -0.10 -0.05 0.04 -0.04 3.06 2.90 1dkrA1 TYR 313 HB3 -0.13 0.18 -0.01 -0.04 2.98 2.98 1dkrA1 TYR 313 HD2 -0.06 0.01 -0.10 -0.04 7.15 6.96 1dkrA1 TYR 313 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1dkrA1 LEU 314 H -0.38 0.54 -0.34 -0.55 8.37 7.65 1dkrA1 LEU 314 HA -0.15 0.08 0.43 -0.75 4.35 3.95 1dkrA1 LEU 314 HB2 -0.23 0.35 0.17 -0.04 1.64 1.89 1dkrA1 LEU 314 HB3 0.04 -0.09 0.03 -0.04 1.64 1.58 1dkrA1 LEU 314 HG 0.03 -0.06 0.02 -0.04 1.64 1.60 1dkrA1 LEU 314 HD13 0.08 0.00 -0.09 -0.04 0.93 0.89 1dkrA1 LEU 314 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1dkrA1 PHE 315 H -0.51 0.42 -0.39 -0.55 8.34 7.30 1dkrA1 PHE 315 HA -0.06 0.10 0.71 -0.75 4.62 4.60 1dkrA1 PHE 315 HB2 -0.04 0.09 -0.08 -0.04 3.15 3.07 1dkrA1 PHE 315 HB3 -0.05 -0.07 0.08 -0.04 3.06 2.98 1dkrA1 PHE 315 HD2 -0.03 0.03 -0.17 -0.04 7.28 7.07 1dkrA1 PHE 315 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.24 1dkrA1 PHE 315 HZ 0.02 -0.06 -0.15 -0.04 7.32 7.08 1dkrA1 SER 316 H -0.16 0.30 -0.24 -0.55 8.46 7.81 1dkrA1 SER 316 HA -0.07 0.10 0.08 -0.75 4.49 3.85 1dkrA1 SER 316 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.91 1dkrA1 SER 316 HB3 -0.00 0.09 0.13 -0.04 3.93 4.11