============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 1 1.000 80.443 -10.499 8.618 -99.200 -91.000 TYR 21 0.840 60.692 -17.090 10.946 -99.200 -91.000 PHE 43 1.000 74.426 -15.830 18.206 -99.200 -91.000 HIS 45 0.900 81.694 -17.416 10.628 -99.200 -91.000 TYR 48 0.840 89.378 -16.864 4.604 -99.200 -91.000 TYR 55 0.840 86.988 -2.404 9.560 -99.200 -91.000 TYR 64 0.840 58.962 -2.830 6.803 -99.200 -91.000 PHE 71 1.000 54.837 -0.952 19.956 -99.200 -91.000 TYR 77 0.840 75.715 -2.062 15.587 -99.200 -91.000 TYR 82 0.840 73.469 4.797 17.098 -99.200 -91.000 PHE 84 1.000 63.410 0.218 14.353 -99.200 -91.000 TYR 95 0.840 80.923 -9.145 14.440 -99.200 -91.000 TRP 103 1.040 74.644 -7.003 13.725 -99.200 -91.000 TRP6 103 1.020 72.510 -6.696 12.763 -99.200 -91.000 TYR 108 0.840 66.246 -1.408 24.809 -99.200 -91.000 TYR 137 0.840 92.686 -9.194 1.419 -99.200 -91.000 PHE 142 1.000 80.541 -9.247 -0.196 -99.200 -91.000 PHE 144 1.000 76.253 -10.926 5.464 -99.200 -91.000 TRP 146 1.040 70.466 -9.723 9.669 -99.200 -91.000 TRP6 146 1.020 71.077 -12.010 9.670 -99.200 -91.000 TYR 149 0.840 58.286 -12.029 8.413 -99.200 -91.000 TYR 175 0.840 19.293 30.797 49.116 -99.200 -91.000 TYR 186 0.840 42.098 13.764 27.970 -99.200 -91.000 TYR 195 0.840 28.136 11.622 35.614 -99.200 -91.000 TYR 196 0.840 28.790 5.577 41.643 -99.200 -91.000 PHE 209 1.000 25.554 15.011 46.727 -99.200 -91.000 PHE 215 1.000 32.666 32.974 58.442 -99.200 -91.000 TYR 256 0.840 24.191 28.398 46.839 -99.200 -91.000 PHE 276 1.000 34.106 10.619 35.343 -99.200 -91.000 TYR 278 0.840 37.372 4.019 33.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klfB1 PHE 1 HA -0.12 0.20 0.35 -0.75 4.62 4.30 1klfB1 PHE 1 HB2 0.02 -0.09 0.04 -0.04 3.15 3.08 1klfB1 PHE 1 HB3 0.11 -0.06 0.03 -0.04 3.06 3.09 1klfB1 PHE 1 HD2 -0.16 -0.07 -0.23 -0.04 7.28 6.78 1klfB1 PHE 1 HE2 -1.03 -0.02 -0.24 -0.04 7.38 6.05 1klfB1 PHE 1 HZ -0.70 -0.00 -0.21 -0.04 7.32 6.36 1klfB1 ALA 2 H -1.05 0.38 0.22 -0.55 8.40 7.40 1klfB1 ALA 2 HA -0.05 0.18 0.61 -0.75 4.34 4.32 1klfB1 ALA 2 HB3 -0.13 0.00 -0.05 -0.04 1.41 1.19 1klfB1 CYS 3 H 0.04 0.50 0.29 -0.55 8.50 8.78 1klfB1 CYS 3 HA -0.19 0.30 1.18 -0.75 4.58 5.12 1klfB1 CYS 3 HB2 0.45 -0.08 -0.05 -0.04 2.97 3.24 1klfB1 CYS 3 HB3 0.08 0.09 -0.01 -0.04 2.97 3.09 1klfB1 LYS 4 H 0.12 0.68 0.39 -0.55 8.42 9.05 1klfB1 LYS 4 HA 0.21 0.14 0.97 -0.75 4.32 4.89 1klfB1 LYS 4 HB2 0.11 0.13 -0.03 -0.04 1.87 2.04 1klfB1 LYS 4 HB3 0.10 -0.03 -0.19 -0.04 1.79 1.62 1klfB1 LYS 4 HG2 0.14 -0.02 -0.10 -0.04 1.46 1.44 1klfB1 LYS 4 HG3 0.14 -0.01 -0.43 -0.04 1.46 1.12 1klfB1 LYS 4 HD2 0.05 -0.03 -0.15 -0.04 1.69 1.53 1klfB1 LYS 4 HD3 -0.01 -0.04 -0.15 -0.04 1.68 1.44 1klfB1 LYS 4 HE2 -0.01 -0.05 -0.10 -0.04 2.99 2.79 1klfB1 LYS 4 HE3 0.01 0.04 -0.19 -0.04 2.99 2.80 1klfB1 THR 5 H 0.18 0.85 0.23 -0.55 8.28 8.99 1klfB1 THR 5 HA 0.12 0.34 0.97 -0.75 4.39 5.07 1klfB1 THR 5 HB 0.25 0.17 0.13 -0.04 4.32 4.82 1klfB1 THR 5 HG23 0.14 -0.15 0.07 -0.04 1.22 1.25 1klfB1 ALA 6 H 0.17 0.58 0.28 -0.55 8.40 8.88 1klfB1 ALA 6 HA 0.11 0.08 0.33 -0.75 4.34 4.10 1klfB1 ALA 6 HB3 0.20 0.00 0.15 -0.04 1.41 1.72 1klfB1 ASN 7 H 0.12 -0.03 -0.38 -0.55 8.53 7.70 1klfB1 ASN 7 HA 0.08 0.11 0.51 -0.75 4.76 4.71 1klfB1 ASN 7 HB2 0.16 -0.04 0.14 -0.04 2.88 3.10 1klfB1 ASN 7 HB3 0.16 -0.06 0.01 -0.04 2.79 2.85 1klfB1 ASN 7 HD21 0.12 0.01 0.03 -0.04 7.03 7.16 1klfB1 ASN 7 HD22 0.42 -0.08 0.06 -0.04 7.74 8.10 1klfB1 GLY 8 H 0.11 0.16 -0.20 -0.55 8.43 7.95 1klfB1 GLY 8 HA2 0.05 0.08 0.29 -0.51 4.01 3.92 1klfB1 GLY 8 HA3 0.06 0.07 0.58 -0.51 4.01 4.21 1klfB1 THR 9 H 0.11 0.04 0.10 -0.55 8.28 7.98 1klfB1 THR 9 HA 0.07 0.08 0.42 -0.75 4.39 4.21 1klfB1 THR 9 HB 0.14 -0.02 0.15 -0.04 4.32 4.55 1klfB1 THR 9 HG23 0.06 0.01 0.01 -0.04 1.22 1.25 1klfB1 ALA 10 H 0.06 0.17 0.26 -0.55 8.40 8.34 1klfB1 ALA 10 HA 0.15 0.19 1.08 -0.75 4.34 5.00 1klfB1 ALA 10 HB3 0.06 0.02 0.02 -0.04 1.41 1.46 1klfB1 ILE 11 H 0.12 0.66 0.23 -0.55 8.25 8.71 1klfB1 ILE 11 HA -0.10 0.17 0.75 -0.75 4.18 4.24 1klfB1 ILE 11 HB 0.19 -0.07 0.02 -0.04 1.89 1.99 1klfB1 ILE 11 HG12 -0.28 0.13 -0.43 -0.04 1.49 0.87 1klfB1 ILE 11 HG13 -0.18 -0.07 -0.50 -0.04 1.21 0.42 1klfB1 ILE 11 HG23 -0.49 0.03 -0.34 -0.04 0.93 0.10 1klfB1 ILE 11 HD13 -1.18 0.00 -0.32 -0.04 0.88 -0.66 1klfB1 PRO 12 HA 0.02 0.07 0.58 -0.51 4.44 4.60 1klfB1 PRO 12 HB2 -0.05 0.04 0.11 -0.04 2.28 2.34 1klfB1 PRO 12 HB3 -0.03 -0.02 0.06 -0.04 2.02 2.00 1klfB1 PRO 12 HG2 -0.15 0.19 -0.07 -0.04 2.03 1.96 1klfB1 PRO 12 HG3 -0.08 -0.00 0.04 -0.04 2.03 1.94 1klfB1 PRO 12 HD2 -0.15 0.11 0.13 -0.04 3.68 3.72 1klfB1 PRO 12 HD3 -0.06 0.13 0.04 -0.04 3.65 3.72 1klfB1 ILE 13 H -0.00 0.04 0.14 -0.55 8.25 7.88 1klfB1 ILE 13 HA 0.09 0.32 0.51 -0.75 4.18 4.35 1klfB1 ILE 13 HB -0.01 -0.06 0.13 -0.04 1.89 1.91 1klfB1 ILE 13 HG12 0.12 0.25 -0.01 -0.04 1.49 1.82 1klfB1 ILE 13 HG13 0.05 -0.09 0.04 -0.04 1.21 1.17 1klfB1 ILE 13 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1klfB1 ILE 13 HD13 0.12 -0.02 -0.01 -0.04 0.88 0.92 1klfB1 GLY 14 H -0.46 0.14 0.20 -0.55 8.43 7.77 1klfB1 GLY 14 HA2 -2.64 -0.08 0.36 -0.51 4.01 1.13 1klfB1 GLY 14 HA3 -0.70 0.18 0.79 -0.51 4.01 3.78 1klfB1 GLY 15 H -0.62 0.39 -0.07 -0.55 8.43 7.59 1klfB1 GLY 15 HA2 -1.90 -0.03 0.21 -0.51 4.01 1.78 1klfB1 GLY 15 HA3 -0.63 0.06 0.62 -0.51 4.01 3.55 1klfB1 GLY 16 H -0.59 0.53 0.46 -0.55 8.43 8.29 1klfB1 GLY 16 HA2 -0.26 0.02 0.38 -0.51 4.01 3.63 1klfB1 GLY 16 HA3 -0.31 0.13 0.68 -0.51 4.01 4.00 1klfB1 SER 17 H -0.23 0.28 0.25 -0.55 8.46 8.21 1klfB1 SER 17 HA -0.46 0.20 1.04 -0.75 4.49 4.52 1klfB1 SER 17 HB2 -0.18 0.06 0.08 -0.04 3.95 3.86 1klfB1 SER 17 HB3 -0.19 -0.03 -0.25 -0.04 3.93 3.42 1klfB1 ALA 18 H -0.33 0.73 0.41 -0.55 8.40 8.67 1klfB1 ALA 18 HA -0.06 0.10 0.70 -0.75 4.34 4.33 1klfB1 ALA 18 HB3 -0.02 0.03 -0.17 -0.04 1.41 1.22 1klfB1 ASN 19 H 0.01 0.15 0.19 -0.55 8.53 8.32 1klfB1 ASN 19 HA 0.02 0.19 0.85 -0.75 4.76 5.07 1klfB1 ASN 19 HB2 -0.12 -0.03 0.14 -0.04 2.88 2.82 1klfB1 ASN 19 HB3 -0.82 0.01 -0.04 -0.04 2.79 1.89 1klfB1 ASN 19 HD21 -0.11 0.01 -0.03 -0.04 7.03 6.87 1klfB1 ASN 19 HD22 0.09 -0.00 -0.02 -0.04 7.74 7.76 1klfB1 VAL 20 H -0.04 0.81 0.30 -0.55 8.24 8.75 1klfB1 VAL 20 HA -0.05 0.13 0.92 -0.75 4.13 4.38 1klfB1 VAL 20 HB 0.07 -0.06 0.01 -0.04 2.12 2.11 1klfB1 VAL 20 HG13 0.01 0.00 -0.13 -0.04 0.97 0.82 1klfB1 VAL 20 HG23 0.27 0.02 -0.32 -0.04 0.95 0.88 1klfB1 TYR 21 H -0.00 0.16 0.08 -0.55 8.29 7.97 1klfB1 TYR 21 HA 0.12 0.21 0.86 -0.75 4.56 5.00 1klfB1 TYR 21 HB2 0.05 -0.00 0.13 -0.04 3.06 3.20 1klfB1 TYR 21 HB3 0.05 0.03 -0.05 -0.04 2.98 2.97 1klfB1 TYR 21 HD2 0.04 0.02 -0.05 -0.04 7.15 7.12 1klfB1 TYR 21 HE2 -0.18 0.02 -0.05 -0.04 6.85 6.60 1klfB1 VAL 22 H 0.15 0.70 0.36 -0.55 8.24 8.90 1klfB1 VAL 22 HA 0.07 0.24 1.15 -0.75 4.13 4.84 1klfB1 VAL 22 HB 0.01 0.06 -0.14 -0.04 2.12 2.01 1klfB1 VAL 22 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 1klfB1 VAL 22 HG23 0.03 0.04 -0.05 -0.04 0.95 0.93 1klfB1 ASN 23 H 0.04 0.23 0.17 -0.55 8.53 8.42 1klfB1 ASN 23 HA 0.04 -0.02 0.70 -0.75 4.76 4.73 1klfB1 ASN 23 HB2 0.02 0.03 0.12 -0.04 2.88 3.01 1klfB1 ASN 23 HB3 0.03 0.06 0.04 -0.04 2.79 2.87 1klfB1 ASN 23 HD21 0.05 0.06 0.03 -0.04 7.03 7.13 1klfB1 ASN 23 HD22 0.04 -0.00 0.13 -0.04 7.74 7.87 1klfB1 LEU 24 H 0.02 0.11 0.10 -0.55 8.37 8.06 1klfB1 LEU 24 HA -0.01 0.19 0.86 -0.75 4.35 4.64 1klfB1 LEU 24 HB2 0.01 0.07 -0.13 -0.04 1.64 1.55 1klfB1 LEU 24 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.58 1klfB1 LEU 24 HG 0.00 -0.05 -0.33 -0.04 1.64 1.22 1klfB1 LEU 24 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 1klfB1 LEU 24 HD23 -0.06 0.01 -0.18 -0.04 0.89 0.62 1klfB1 ALA 25 H -0.00 0.10 0.12 -0.55 8.40 8.06 1klfB1 ALA 25 HA 0.01 0.06 0.43 -0.75 4.34 4.09 1klfB1 ALA 25 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1klfB1 PRO 26 HA 0.03 0.22 0.51 -0.51 4.44 4.69 1klfB1 PRO 26 HB2 0.02 -0.00 0.04 -0.04 2.28 2.30 1klfB1 PRO 26 HB3 0.02 -0.00 0.15 -0.04 2.02 2.16 1klfB1 PRO 26 HG2 0.02 -0.00 0.11 -0.04 2.03 2.11 1klfB1 PRO 26 HG3 0.02 0.06 0.13 -0.04 2.03 2.20 1klfB1 PRO 26 HD2 0.02 0.07 0.23 -0.04 3.68 3.95 1klfB1 PRO 26 HD3 0.02 0.09 0.27 -0.04 3.65 3.99 1klfB1 VAL 27 H 0.03 0.13 -0.21 -0.55 8.24 7.64 1klfB1 VAL 27 HA 0.04 0.44 0.99 -0.75 4.13 4.84 1klfB1 VAL 27 HB 0.02 -0.08 0.03 -0.04 2.12 2.06 1klfB1 VAL 27 HG13 0.02 0.00 -0.20 -0.04 0.97 0.75 1klfB1 VAL 27 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.72 1klfB1 VAL 28 H 0.05 0.77 0.32 -0.55 8.24 8.83 1klfB1 VAL 28 HA 0.05 0.05 0.74 -0.75 4.13 4.22 1klfB1 VAL 28 HB 0.14 -0.00 -0.14 -0.04 2.12 2.08 1klfB1 VAL 28 HG13 0.12 0.04 -0.23 -0.04 0.97 0.86 1klfB1 VAL 28 HG23 0.09 -0.02 -0.37 -0.04 0.95 0.61 1klfB1 ASN 29 H 0.03 0.09 0.11 -0.55 8.53 8.21 1klfB1 ASN 29 HA 0.00 0.22 0.83 -0.75 4.76 5.06 1klfB1 ASN 29 HB2 0.01 -0.03 0.04 -0.04 2.88 2.86 1klfB1 ASN 29 HB3 -0.00 0.05 0.09 -0.04 2.79 2.89 1klfB1 ASN 29 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 1klfB1 ASN 29 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 1klfB1 VAL 30 H -0.02 0.17 0.13 -0.55 8.24 7.97 1klfB1 VAL 30 HA -0.04 0.14 0.27 -0.75 4.13 3.74 1klfB1 VAL 30 HB -0.02 -0.06 0.06 -0.04 2.12 2.06 1klfB1 VAL 30 HG13 -0.03 0.00 -0.15 -0.04 0.97 0.75 1klfB1 VAL 30 HG23 -0.04 0.06 -0.01 -0.04 0.95 0.91 1klfB1 GLY 31 H -0.01 0.33 0.14 -0.55 8.43 8.34 1klfB1 GLY 31 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 1klfB1 GLY 31 HA3 0.00 0.07 0.53 -0.51 4.01 4.10 1klfB1 GLN 32 H 0.02 0.52 -0.54 -0.55 8.47 7.93 1klfB1 GLN 32 HA 0.04 0.07 0.59 -0.75 4.36 4.31 1klfB1 GLN 32 HB2 0.04 0.14 0.11 -0.04 2.15 2.40 1klfB1 GLN 32 HB3 0.05 -0.00 0.11 -0.04 2.02 2.13 1klfB1 GLN 32 HG2 0.03 -0.03 0.07 -0.04 2.40 2.43 1klfB1 GLN 32 HG3 0.02 0.02 -0.05 -0.04 2.39 2.34 1klfB1 GLN 32 HE21 0.02 0.02 0.04 -0.04 6.97 7.02 1klfB1 GLN 32 HE22 0.04 0.08 0.09 -0.04 7.69 7.85 1klfB1 ASN 33 H 0.07 0.10 0.15 -0.55 8.53 8.30 1klfB1 ASN 33 HA 0.13 0.32 0.87 -0.75 4.76 5.32 1klfB1 ASN 33 HB2 0.11 -0.05 0.07 -0.04 2.88 2.97 1klfB1 ASN 33 HB3 0.18 -0.03 -0.18 -0.04 2.79 2.73 1klfB1 ASN 33 HD21 0.05 0.01 -0.10 -0.04 7.03 6.94 1klfB1 ASN 33 HD22 0.12 -0.04 -0.08 -0.04 7.74 7.71 1klfB1 LEU 34 H 0.11 1.11 0.40 -0.55 8.37 9.45 1klfB1 LEU 34 HA 0.02 0.08 0.80 -0.75 4.35 4.50 1klfB1 LEU 34 HB2 0.12 0.04 -0.01 -0.04 1.64 1.76 1klfB1 LEU 34 HB3 -0.03 0.02 0.16 -0.04 1.64 1.75 1klfB1 LEU 34 HG -0.11 -0.04 -0.32 -0.04 1.64 1.13 1klfB1 LEU 34 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1klfB1 LEU 34 HD23 -0.28 -0.01 -0.15 -0.04 0.89 0.40 1klfB1 VAL 35 H -0.07 0.18 0.13 -0.55 8.24 7.94 1klfB1 VAL 35 HA -0.33 0.46 1.29 -0.75 4.13 4.79 1klfB1 VAL 35 HB -0.13 -0.03 0.11 -0.04 2.12 2.04 1klfB1 VAL 35 HG13 -0.50 -0.01 -0.20 -0.04 0.97 0.22 1klfB1 VAL 35 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.63 1klfB1 VAL 36 H -0.31 0.69 0.25 -0.55 8.24 8.32 1klfB1 VAL 36 HA -0.13 0.19 0.89 -0.75 4.13 4.32 1klfB1 VAL 36 HB -0.20 -0.11 0.16 -0.04 2.12 1.93 1klfB1 VAL 36 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.71 1klfB1 VAL 36 HG23 -0.18 0.05 -0.17 -0.04 0.95 0.61 1klfB1 ASP 37 H -0.13 0.28 0.03 -0.55 8.40 8.04 1klfB1 ASP 37 HA -0.19 0.14 1.05 -0.75 4.63 4.88 1klfB1 ASP 37 HB2 -0.13 0.04 -0.00 -0.04 2.71 2.57 1klfB1 ASP 37 HB3 -0.09 0.04 0.17 -0.04 2.70 2.79 1klfB1 LEU 38 H -0.19 0.53 0.34 -0.55 8.37 8.51 1klfB1 LEU 38 HA -0.12 0.12 0.64 -0.75 4.35 4.24 1klfB1 LEU 38 HB2 -0.22 0.13 0.10 -0.04 1.64 1.61 1klfB1 LEU 38 HB3 -0.14 -0.02 0.06 -0.04 1.64 1.51 1klfB1 LEU 38 HG -0.14 -0.03 -0.21 -0.04 1.64 1.22 1klfB1 LEU 38 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.68 1klfB1 LEU 38 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 1klfB1 SER 39 H -0.17 0.27 0.09 -0.55 8.46 8.10 1klfB1 SER 39 HA -0.22 0.18 0.38 -0.75 4.49 4.07 1klfB1 SER 39 HB2 -0.11 0.01 -0.05 -0.04 3.95 3.76 1klfB1 SER 39 HB3 -0.14 -0.07 0.13 -0.04 3.93 3.80 1klfB1 THR 40 H -0.12 0.09 -0.93 -0.55 8.28 6.77 1klfB1 THR 40 HA 0.02 0.19 0.76 -0.75 4.39 4.60 1klfB1 THR 40 HB -0.04 0.03 0.02 -0.04 4.32 4.29 1klfB1 THR 40 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1klfB1 GLN 41 H -0.18 0.78 -0.01 -0.55 8.47 8.51 1klfB1 GLN 41 HA 0.11 0.21 1.11 -0.75 4.36 5.04 1klfB1 GLN 41 HB2 -0.06 0.01 0.08 -0.04 2.15 2.14 1klfB1 GLN 41 HB3 0.01 -0.12 0.15 -0.04 2.02 2.01 1klfB1 GLN 41 HG2 0.05 0.18 -0.30 -0.04 2.40 2.29 1klfB1 GLN 41 HG3 -0.01 0.02 -0.13 -0.04 2.39 2.23 1klfB1 GLN 41 HE21 0.09 0.06 0.05 -0.04 6.97 7.12 1klfB1 GLN 41 HE22 0.08 0.04 0.01 -0.04 7.69 7.78 1klfB1 ILE 42 H -0.44 0.42 0.18 -0.55 8.25 7.86 1klfB1 ILE 42 HA -0.30 0.28 1.10 -0.75 4.18 4.50 1klfB1 ILE 42 HB -0.25 -0.03 0.08 -0.04 1.89 1.65 1klfB1 ILE 42 HG12 -0.68 0.07 -0.17 -0.04 1.49 0.67 1klfB1 ILE 42 HG13 -0.29 -0.12 -0.39 -0.04 1.21 0.36 1klfB1 ILE 42 HG23 -1.34 0.00 -0.21 -0.04 0.93 -0.66 1klfB1 ILE 42 HD13 -0.63 -0.02 -0.11 -0.04 0.88 0.08 1klfB1 PHE 43 H 0.05 0.64 0.27 -0.55 8.34 8.74 1klfB1 PHE 43 HA 0.02 0.23 1.04 -0.75 4.62 5.16 1klfB1 PHE 43 HB2 -0.00 -0.05 -0.05 -0.04 3.15 3.01 1klfB1 PHE 43 HB3 0.03 0.06 -0.17 -0.04 3.06 2.93 1klfB1 PHE 43 HD2 0.02 0.05 -0.51 -0.04 7.28 6.80 1klfB1 PHE 43 HE2 0.01 0.01 -0.22 -0.04 7.38 7.14 1klfB1 PHE 43 HZ 0.00 0.03 -0.12 -0.04 7.32 7.18 1klfB1 CYS 44 H 0.14 0.66 0.27 -0.55 8.50 9.03 1klfB1 CYS 44 HA -0.34 0.30 1.07 -0.75 4.58 4.85 1klfB1 CYS 44 HB2 -0.62 -0.01 -0.10 -0.04 2.97 2.19 1klfB1 CYS 44 HB3 -1.18 0.01 -0.00 -0.04 2.97 1.75 1klfB1 HIS 45 H -0.86 0.46 0.29 -0.55 8.41 7.75 1klfB1 HIS 45 HA 0.09 0.13 0.58 -0.75 4.63 4.68 1klfB1 HIS 45 HB2 -0.02 0.07 -0.20 -0.04 3.26 3.07 1klfB1 HIS 45 HB3 -0.02 -0.04 -0.52 -0.04 3.20 2.58 1klfB1 HIS 45 HD2 -0.10 0.05 -0.98 -0.04 6.97 5.90 1klfB1 HIS 45 HE1 -0.07 -0.03 -0.15 -0.04 7.75 7.45 1klfB1 ASN 46 H 0.20 0.64 0.20 -0.55 8.53 9.02 1klfB1 ASN 46 HA 0.20 0.10 0.56 -0.75 4.76 4.87 1klfB1 ASN 46 HB2 0.20 -0.05 -0.15 -0.04 2.88 2.85 1klfB1 ASN 46 HB3 0.12 -0.11 -0.13 -0.04 2.79 2.63 1klfB1 ASN 46 HD21 0.07 0.20 0.04 -0.04 7.03 7.30 1klfB1 ASN 46 HD22 0.13 0.37 0.31 -0.04 7.74 8.51 1klfB1 ASP 47 H 0.12 0.20 0.10 -0.55 8.40 8.27 1klfB1 ASP 47 HA -0.09 0.19 0.74 -0.75 4.63 4.72 1klfB1 ASP 47 HB2 -0.02 0.06 0.07 -0.04 2.71 2.77 1klfB1 ASP 47 HB3 -0.65 -0.03 0.01 -0.04 2.70 1.99 1klfB1 TYR 48 H 0.10 0.06 -0.16 -0.55 8.29 7.74 1klfB1 TYR 48 HA 0.01 0.21 0.74 -0.75 4.56 4.76 1klfB1 TYR 48 HB2 -0.04 -0.01 0.10 -0.04 3.06 3.06 1klfB1 TYR 48 HB3 -0.05 -0.02 0.07 -0.04 2.98 2.94 1klfB1 TYR 48 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.04 1klfB1 TYR 48 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 1klfB1 PRO 49 HA 0.06 0.27 0.46 -0.51 4.44 4.72 1klfB1 PRO 49 HB2 0.03 0.13 -0.11 -0.04 2.28 2.29 1klfB1 PRO 49 HB3 0.05 -0.08 -0.25 -0.04 2.02 1.70 1klfB1 PRO 49 HG2 0.02 -0.05 0.04 -0.04 2.03 2.00 1klfB1 PRO 49 HG3 0.01 -0.05 -0.03 -0.04 2.03 1.92 1klfB1 PRO 49 HD2 -0.02 0.28 -0.27 -0.04 3.68 3.63 1klfB1 PRO 49 HD3 0.01 0.18 -0.52 -0.04 3.65 3.29 1klfB1 GLU 50 H 0.04 0.10 -0.09 -0.55 8.60 8.10 1klfB1 GLU 50 HA 0.02 0.07 0.27 -0.75 4.29 3.90 1klfB1 GLU 50 HB2 0.03 -0.00 -0.05 -0.04 2.09 2.03 1klfB1 GLU 50 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 1klfB1 GLU 50 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1klfB1 GLU 50 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1klfB1 THR 51 H 0.02 0.11 -0.51 -0.55 8.28 7.36 1klfB1 THR 51 HA -0.01 0.22 0.97 -0.75 4.39 4.81 1klfB1 THR 51 HB -0.07 0.00 0.09 -0.04 4.32 4.30 1klfB1 THR 51 HG23 -0.01 -0.00 -0.26 -0.04 1.22 0.90 1klfB1 ILE 52 H 0.01 0.38 0.16 -0.55 8.25 8.26 1klfB1 ILE 52 HA -0.02 0.18 0.99 -0.75 4.18 4.58 1klfB1 ILE 52 HB 0.05 0.03 0.05 -0.04 1.89 1.98 1klfB1 ILE 52 HG12 -0.41 0.09 -0.12 -0.04 1.49 1.01 1klfB1 ILE 52 HG13 -0.27 -0.09 -0.43 -0.04 1.21 0.38 1klfB1 ILE 52 HG23 0.04 -0.04 -0.19 -0.04 0.93 0.70 1klfB1 ILE 52 HD13 -0.31 -0.02 -0.07 -0.04 0.88 0.44 1klfB1 THR 53 H -0.04 0.12 0.13 -0.55 8.28 7.94 1klfB1 THR 53 HA -0.02 0.23 1.02 -0.75 4.39 4.87 1klfB1 THR 53 HB -0.06 -0.06 0.13 -0.04 4.32 4.29 1klfB1 THR 53 HG23 -0.14 -0.00 -0.21 -0.04 1.22 0.82 1klfB1 ASP 54 H 0.00 0.50 0.30 -0.55 8.40 8.65 1klfB1 ASP 54 HA -0.26 0.22 1.01 -0.75 4.63 4.85 1klfB1 ASP 54 HB2 0.21 0.07 0.19 -0.04 2.71 3.14 1klfB1 ASP 54 HB3 -0.08 0.03 -0.01 -0.04 2.70 2.59 1klfB1 TYR 55 H -0.17 0.59 0.22 -0.55 8.29 8.37 1klfB1 TYR 55 HA 0.10 0.29 0.96 -0.75 4.56 5.16 1klfB1 TYR 55 HB2 -0.00 -0.13 0.06 -0.04 3.06 2.94 1klfB1 TYR 55 HB3 0.05 0.04 -0.09 -0.04 2.98 2.93 1klfB1 TYR 55 HD2 0.04 0.04 -0.22 -0.04 7.15 6.97 1klfB1 TYR 55 HE2 0.04 0.02 -0.23 -0.04 6.85 6.65 1klfB1 VAL 56 H 0.32 0.80 0.30 -0.55 8.24 9.12 1klfB1 VAL 56 HA -0.01 0.23 0.95 -0.75 4.13 4.55 1klfB1 VAL 56 HB 0.52 -0.00 -0.00 -0.04 2.12 2.60 1klfB1 VAL 56 HG13 0.25 -0.01 -0.24 -0.04 0.97 0.93 1klfB1 VAL 56 HG23 -0.36 -0.01 -0.23 -0.04 0.95 0.31 1klfB1 THR 57 H 0.14 0.44 0.33 -0.55 8.28 8.65 1klfB1 THR 57 HA 0.26 0.25 0.86 -0.75 4.39 5.01 1klfB1 THR 57 HB 0.11 -0.00 -0.23 -0.04 4.32 4.15 1klfB1 THR 57 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.07 1klfB1 LEU 58 H -0.32 0.27 0.04 -0.55 8.37 7.81 1klfB1 LEU 58 HA 0.15 0.18 0.84 -0.75 4.35 4.76 1klfB1 LEU 58 HB2 -0.90 0.00 0.01 -0.04 1.64 0.71 1klfB1 LEU 58 HB3 -0.56 0.00 0.20 -0.04 1.64 1.23 1klfB1 LEU 58 HG -0.08 -0.02 -0.21 -0.04 1.64 1.29 1klfB1 LEU 58 HD13 0.04 0.03 -0.09 -0.04 0.93 0.87 1klfB1 LEU 58 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.54 1klfB1 GLN 59 H 0.09 0.33 0.07 -0.55 8.47 8.42 1klfB1 GLN 59 HA 0.01 -0.02 0.32 -0.75 4.36 3.92 1klfB1 GLN 59 HB2 0.08 0.04 -0.04 -0.04 2.15 2.19 1klfB1 GLN 59 HB3 0.06 -0.03 -0.08 -0.04 2.02 1.93 1klfB1 GLN 59 HG2 0.03 -0.00 -0.04 -0.04 2.40 2.35 1klfB1 GLN 59 HG3 0.04 -0.01 -0.12 -0.04 2.39 2.26 1klfB1 GLN 59 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.85 1klfB1 GLN 59 HE22 0.02 -0.01 -0.12 -0.04 7.69 7.54 1klfB1 ARG 60 H 0.10 0.30 0.03 -0.55 8.46 8.33 1klfB1 ARG 60 HA 0.04 0.16 0.52 -0.75 4.34 4.30 1klfB1 ARG 60 HB2 0.04 0.09 -0.33 -0.04 1.90 1.65 1klfB1 ARG 60 HB3 0.07 -0.09 -0.10 -0.04 1.80 1.64 1klfB1 ARG 60 HG2 0.05 -0.03 -0.14 -0.04 1.67 1.50 1klfB1 ARG 60 HG3 0.02 0.09 -0.01 -0.04 1.67 1.73 1klfB1 ARG 60 HD2 0.04 -0.04 -0.13 -0.04 3.22 3.05 1klfB1 ARG 60 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 1klfB1 GLY 61 H 0.07 0.30 0.18 -0.55 8.43 8.44 1klfB1 GLY 61 HA2 0.25 0.21 0.94 -0.51 4.01 4.91 1klfB1 GLY 61 HA3 0.33 0.01 0.34 -0.51 4.01 4.18 1klfB1 SER 62 H 0.26 0.53 0.31 -0.55 8.46 9.01 1klfB1 SER 62 HA -0.27 0.16 1.09 -0.75 4.49 4.72 1klfB1 SER 62 HB2 0.18 -0.05 0.05 -0.04 3.95 4.10 1klfB1 SER 62 HB3 -0.21 0.09 0.02 -0.04 3.93 3.79 1klfB1 ALA 63 H -0.43 0.19 0.19 -0.55 8.40 7.80 1klfB1 ALA 63 HA 0.06 0.22 0.84 -0.75 4.34 4.71 1klfB1 ALA 63 HB3 -0.24 0.01 -0.08 -0.04 1.41 1.06 1klfB1 TYR 64 H 0.10 0.51 0.17 -0.55 8.29 8.52 1klfB1 TYR 64 HA -0.01 0.14 0.75 -0.75 4.56 4.69 1klfB1 TYR 64 HB2 -0.04 0.05 -0.41 -0.04 3.06 2.62 1klfB1 TYR 64 HB3 -0.03 -0.06 -0.00 -0.04 2.98 2.85 1klfB1 TYR 64 HD2 -0.01 -0.05 -0.28 -0.04 7.15 6.78 1klfB1 TYR 64 HE2 0.00 -0.03 -0.14 -0.04 6.85 6.64 1klfB1 GLY 65 H 0.13 0.13 0.14 -0.55 8.43 8.29 1klfB1 GLY 65 HA2 0.08 0.06 0.36 -0.51 4.01 4.00 1klfB1 GLY 65 HA3 0.09 0.02 0.45 -0.51 4.01 4.05 1klfB1 GLY 66 H 0.09 0.07 0.25 -0.55 8.43 8.29 1klfB1 GLY 66 HA2 0.12 -0.01 0.42 -0.51 4.01 4.03 1klfB1 GLY 66 HA3 0.15 0.41 0.57 -0.51 4.01 4.63 1klfB1 VAL 67 H 0.08 0.18 0.01 -0.55 8.24 7.97 1klfB1 VAL 67 HA 0.07 0.01 0.26 -0.75 4.13 3.72 1klfB1 VAL 67 HB 0.06 0.17 0.22 -0.04 2.12 2.54 1klfB1 VAL 67 HG13 0.13 -0.00 -0.19 -0.04 0.97 0.86 1klfB1 VAL 67 HG23 -0.13 -0.03 0.03 -0.04 0.95 0.79 1klfB1 LEU 68 H 0.06 0.31 -0.71 -0.55 8.37 7.49 1klfB1 LEU 68 HA -0.01 0.09 0.40 -0.75 4.35 4.07 1klfB1 LEU 68 HB2 -0.08 -0.15 -0.41 -0.04 1.64 0.97 1klfB1 LEU 68 HB3 -0.00 0.15 -0.10 -0.04 1.64 1.64 1klfB1 LEU 68 HG -0.06 0.01 -0.12 -0.04 1.64 1.43 1klfB1 LEU 68 HD13 -0.16 0.01 0.02 -0.04 0.93 0.75 1klfB1 LEU 68 HD23 -0.13 0.02 -0.03 -0.04 0.89 0.70 1klfB1 SER 69 H 0.09 0.29 -0.04 -0.55 8.46 8.26 1klfB1 SER 69 HA 0.02 0.22 0.92 -0.75 4.49 4.90 1klfB1 SER 69 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 1klfB1 SER 69 HB3 0.03 -0.05 -0.01 -0.04 3.93 3.86 1klfB1 ASN 70 H 0.18 0.74 0.11 -0.55 8.53 9.00 1klfB1 ASN 70 HA -0.08 0.16 0.97 -0.75 4.76 5.06 1klfB1 ASN 70 HB2 0.02 0.10 0.02 -0.04 2.88 2.97 1klfB1 ASN 70 HB3 -0.30 -0.10 0.16 -0.04 2.79 2.51 1klfB1 ASN 70 HD21 0.01 -0.03 -0.12 -0.04 7.03 6.85 1klfB1 ASN 70 HD22 -0.02 0.21 -0.43 -0.04 7.74 7.46 1klfB1 PHE 71 H 0.23 0.34 -0.14 -0.55 8.34 8.22 1klfB1 PHE 71 HA 0.03 0.28 1.03 -0.75 4.62 5.21 1klfB1 PHE 71 HB2 0.06 0.19 -0.02 -0.04 3.15 3.34 1klfB1 PHE 71 HB3 0.06 -0.06 -0.09 -0.04 3.06 2.94 1klfB1 PHE 71 HD2 0.04 -0.02 -0.53 -0.04 7.28 6.73 1klfB1 PHE 71 HE2 0.03 0.04 -0.29 -0.04 7.38 7.12 1klfB1 PHE 71 HZ 0.03 -0.00 -0.24 -0.04 7.32 7.07 1klfB1 SER 72 H 0.21 0.49 0.32 -0.55 8.46 8.93 1klfB1 SER 72 HA 0.10 0.18 0.81 -0.75 4.49 4.82 1klfB1 SER 72 HB2 0.06 -0.01 0.11 -0.04 3.95 4.07 1klfB1 SER 72 HB3 0.05 -0.01 -0.01 -0.04 3.93 3.92 1klfB1 GLY 73 H 0.13 0.36 0.29 -0.55 8.43 8.67 1klfB1 GLY 73 HA2 0.14 0.09 0.77 -0.51 4.01 4.51 1klfB1 GLY 73 HA3 0.20 0.06 0.46 -0.51 4.01 4.21 1klfB1 THR 74 H 0.16 0.45 0.40 -0.55 8.28 8.74 1klfB1 THR 74 HA 0.17 0.23 1.16 -0.75 4.39 5.20 1klfB1 THR 74 HB 0.08 0.00 0.07 -0.04 4.32 4.43 1klfB1 THR 74 HG23 0.05 -0.00 -0.18 -0.04 1.22 1.04 1klfB1 VAL 75 H 0.17 0.75 0.34 -0.55 8.24 8.96 1klfB1 VAL 75 HA -0.03 0.24 1.05 -0.75 4.13 4.64 1klfB1 VAL 75 HB -0.03 -0.02 -0.11 -0.04 2.12 1.91 1klfB1 VAL 75 HG13 0.19 0.04 -0.07 -0.04 0.97 1.09 1klfB1 VAL 75 HG23 -0.11 -0.01 -0.19 -0.04 0.95 0.60 1klfB1 LYS 76 H 0.09 0.64 0.26 -0.55 8.42 8.85 1klfB1 LYS 76 HA 0.14 0.38 1.02 -0.75 4.32 5.10 1klfB1 LYS 76 HB2 0.20 -0.02 -0.05 -0.04 1.87 1.96 1klfB1 LYS 76 HB3 0.16 -0.11 0.12 -0.04 1.79 1.92 1klfB1 LYS 76 HG2 0.04 -0.14 -0.34 -0.04 1.46 0.97 1klfB1 LYS 76 HG3 0.01 0.09 -0.40 -0.04 1.46 1.12 1klfB1 LYS 76 HD2 -0.04 0.00 -0.14 -0.04 1.69 1.47 1klfB1 LYS 76 HD3 0.09 -0.07 -0.12 -0.04 1.68 1.54 1klfB1 LYS 76 HE2 -0.02 -0.11 -0.12 -0.04 2.99 2.69 1klfB1 LYS 76 HE3 -0.05 0.13 -0.18 -0.04 2.99 2.84 1klfB1 TYR 77 H 0.34 0.53 0.14 -0.55 8.29 8.74 1klfB1 TYR 77 HA -0.14 0.38 1.20 -0.75 4.56 5.25 1klfB1 TYR 77 HB2 -0.13 -0.07 -0.03 -0.04 3.06 2.78 1klfB1 TYR 77 HB3 -0.00 0.01 0.15 -0.04 2.98 3.10 1klfB1 TYR 77 HD2 -0.26 0.07 -0.03 -0.04 7.15 6.90 1klfB1 TYR 77 HE2 -0.27 0.11 -0.10 -0.04 6.85 6.55 1klfB1 SER 78 H -0.22 0.38 0.15 -0.55 8.46 8.23 1klfB1 SER 78 HA -0.21 -0.02 0.37 -0.75 4.49 3.88 1klfB1 SER 78 HB2 -0.78 -0.01 -0.10 -0.04 3.95 3.02 1klfB1 SER 78 HB3 -0.39 0.23 0.10 -0.04 3.93 3.83 1klfB1 GLY 79 H -0.05 0.07 -0.17 -0.55 8.43 7.73 1klfB1 GLY 79 HA2 -0.03 -0.03 0.29 -0.51 4.01 3.73 1klfB1 GLY 79 HA3 -0.04 0.16 0.53 -0.51 4.01 4.15 1klfB1 SER 80 H 0.05 0.38 -0.65 -0.55 8.46 7.69 1klfB1 SER 80 HA -0.07 0.17 0.89 -0.75 4.49 4.72 1klfB1 SER 80 HB2 0.20 0.10 0.03 -0.04 3.95 4.23 1klfB1 SER 80 HB3 -0.27 0.02 0.08 -0.04 3.93 3.72 1klfB1 SER 81 H -0.28 0.17 0.19 -0.55 8.46 8.00 1klfB1 SER 81 HA 0.05 0.36 1.20 -0.75 4.49 5.35 1klfB1 SER 81 HB2 -0.12 -0.03 0.03 -0.04 3.95 3.79 1klfB1 SER 81 HB3 -0.07 0.02 -0.08 -0.04 3.93 3.75 1klfB1 TYR 82 H 0.20 0.44 0.39 -0.55 8.29 8.77 1klfB1 TYR 82 HA 0.03 0.17 0.80 -0.75 4.56 4.81 1klfB1 TYR 82 HB2 0.06 -0.03 0.02 -0.04 3.06 3.07 1klfB1 TYR 82 HB3 0.04 0.02 0.16 -0.04 2.98 3.16 1klfB1 TYR 82 HD2 0.05 0.07 -0.06 -0.04 7.15 7.17 1klfB1 TYR 82 HE2 0.07 0.02 -0.09 -0.04 6.85 6.81 1klfB1 PRO 83 HA 0.11 0.11 0.59 -0.51 4.44 4.75 1klfB1 PRO 83 HB2 0.07 0.03 0.14 -0.04 2.28 2.48 1klfB1 PRO 83 HB3 0.05 0.06 0.11 -0.04 2.02 2.20 1klfB1 PRO 83 HG2 0.06 0.03 0.11 -0.04 2.03 2.19 1klfB1 PRO 83 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 1klfB1 PRO 83 HD2 0.18 0.05 0.27 -0.04 3.68 4.14 1klfB1 PRO 83 HD3 0.11 0.15 0.27 -0.04 3.65 4.13 1klfB1 PHE 84 H 0.20 0.69 0.37 -0.55 8.34 9.05 1klfB1 PHE 84 HA 0.02 -0.03 0.24 -0.75 4.62 4.11 1klfB1 PHE 84 HB2 0.04 -0.05 -0.38 -0.04 3.15 2.72 1klfB1 PHE 84 HB3 0.04 0.00 -0.40 -0.04 3.06 2.66 1klfB1 PHE 84 HD2 0.00 0.01 -0.25 -0.04 7.28 7.01 1klfB1 PHE 84 HE2 -0.01 -0.07 -0.24 -0.04 7.38 7.02 1klfB1 PHE 84 HZ 0.01 0.07 -0.31 -0.04 7.32 7.05 1klfB1 PRO 85 HA -0.95 -0.01 0.30 -0.51 4.44 3.28 1klfB1 PRO 85 HB2 -0.21 0.06 0.06 -0.04 2.28 2.15 1klfB1 PRO 85 HB3 -0.31 0.03 0.22 -0.04 2.02 1.92 1klfB1 PRO 85 HG2 -0.27 0.06 0.14 -0.04 2.03 1.93 1klfB1 PRO 85 HG3 -0.60 -0.17 0.14 -0.04 2.03 1.36 1klfB1 PRO 85 HD2 -0.18 0.10 0.23 -0.04 3.68 3.78 1klfB1 PRO 85 HD3 -0.31 0.16 0.34 -0.04 3.65 3.80 1klfB1 THR 86 H -0.06 0.39 0.34 -0.55 8.28 8.40 1klfB1 THR 86 HA 0.08 0.59 0.71 -0.75 4.39 5.01 1klfB1 THR 86 HB 0.03 0.03 0.19 -0.04 4.32 4.53 1klfB1 THR 86 HG23 0.18 0.00 0.04 -0.04 1.22 1.40 1klfB1 THR 87 H 0.04 0.07 0.28 -0.55 8.28 8.13 1klfB1 THR 87 HA -0.00 0.21 0.97 -0.75 4.39 4.82 1klfB1 THR 87 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 1klfB1 THR 87 HG23 0.00 0.03 -0.11 -0.04 1.22 1.10 1klfB1 SER 88 H 0.02 0.14 0.22 -0.55 8.46 8.28 1klfB1 SER 88 HA 0.01 0.12 0.67 -0.75 4.49 4.54 1klfB1 SER 88 HB2 0.02 0.03 0.09 -0.04 3.95 4.04 1klfB1 SER 88 HB3 0.03 0.02 -0.19 -0.04 3.93 3.76 1klfB1 GLU 89 H -0.00 0.09 0.15 -0.55 8.60 8.28 1klfB1 GLU 89 HA -0.04 0.24 0.61 -0.75 4.29 4.35 1klfB1 GLU 89 HB2 -0.00 0.02 0.14 -0.04 2.09 2.20 1klfB1 GLU 89 HB3 -0.00 -0.07 0.16 -0.04 1.99 2.03 1klfB1 GLU 89 HG2 -0.00 0.14 -0.26 -0.04 2.34 2.18 1klfB1 GLU 89 HG3 -0.01 -0.06 -0.19 -0.04 2.34 2.04 1klfB1 THR 90 H -0.13 0.32 0.13 -0.55 8.28 8.05 1klfB1 THR 90 HA -0.22 0.06 0.35 -0.75 4.39 3.83 1klfB1 THR 90 HB -0.35 0.11 0.22 -0.04 4.32 4.26 1klfB1 THR 90 HG23 -0.19 0.07 -0.03 -0.04 1.22 1.03 1klfB1 PRO 91 HA 0.06 0.06 0.49 -0.51 4.44 4.54 1klfB1 PRO 91 HB2 0.13 0.05 -0.02 -0.04 2.28 2.40 1klfB1 PRO 91 HB3 0.08 0.01 0.10 -0.04 2.02 2.17 1klfB1 PRO 91 HG2 0.23 0.03 0.06 -0.04 2.03 2.32 1klfB1 PRO 91 HG3 0.13 0.05 0.05 -0.04 2.03 2.21 1klfB1 PRO 91 HD2 0.10 0.11 0.19 -0.04 3.68 4.04 1klfB1 PRO 91 HD3 -0.03 0.11 0.18 -0.04 3.65 3.86 1klfB1 ARG 92 H 0.05 0.08 0.12 -0.55 8.46 8.15 1klfB1 ARG 92 HA 0.21 0.27 0.84 -0.75 4.34 4.91 1klfB1 ARG 92 HB2 0.11 0.02 -0.15 -0.04 1.90 1.84 1klfB1 ARG 92 HB3 0.05 0.01 -0.11 -0.04 1.80 1.71 1klfB1 ARG 92 HG2 -0.07 -0.04 0.07 -0.04 1.67 1.59 1klfB1 ARG 92 HG3 -0.09 -0.01 -0.02 -0.04 1.67 1.52 1klfB1 ARG 92 HD2 -0.52 -0.01 -0.12 -0.04 3.22 2.53 1klfB1 ARG 92 HD3 -0.23 0.01 -0.07 -0.04 3.22 2.89 1klfB1 VAL 93 H 0.30 0.78 0.38 -0.55 8.24 9.15 1klfB1 VAL 93 HA 0.08 0.12 0.79 -0.75 4.13 4.36 1klfB1 VAL 93 HB 0.34 0.00 0.09 -0.04 2.12 2.51 1klfB1 VAL 93 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1klfB1 VAL 93 HG23 -0.19 0.01 -0.03 -0.04 0.95 0.70 1klfB1 VAL 94 H 0.08 0.15 0.19 -0.55 8.24 8.11 1klfB1 VAL 94 HA 0.31 0.35 1.38 -0.75 4.13 5.42 1klfB1 VAL 94 HB 0.19 0.07 0.02 -0.04 2.12 2.36 1klfB1 VAL 94 HG13 0.27 -0.00 -0.13 -0.04 0.97 1.07 1klfB1 VAL 94 HG23 0.06 -0.03 -0.14 -0.04 0.95 0.80 1klfB1 TYR 95 H 0.31 0.69 0.28 -0.55 8.29 9.02 1klfB1 TYR 95 HA 0.11 0.15 0.84 -0.75 4.56 4.91 1klfB1 TYR 95 HB2 0.24 -0.03 0.01 -0.04 3.06 3.25 1klfB1 TYR 95 HB3 0.18 -0.05 -0.10 -0.04 2.98 2.96 1klfB1 TYR 95 HD2 0.15 -0.01 -0.30 -0.04 7.15 6.96 1klfB1 TYR 95 HE2 0.20 0.04 -0.19 -0.04 6.85 6.86 1klfB1 ASN 96 H 0.06 0.23 0.04 -0.55 8.53 8.31 1klfB1 ASN 96 HA 0.10 0.14 0.83 -0.75 4.76 5.07 1klfB1 ASN 96 HB2 0.04 0.01 0.21 -0.04 2.88 3.10 1klfB1 ASN 96 HB3 0.05 0.06 0.02 -0.04 2.79 2.89 1klfB1 ASN 96 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 1klfB1 ASN 96 HD22 0.02 -0.01 0.11 -0.04 7.74 7.82 1klfB1 SER 97 H 0.13 0.20 0.09 -0.55 8.46 8.34 1klfB1 SER 97 HA 0.04 0.05 0.51 -0.75 4.49 4.33 1klfB1 SER 97 HB2 0.03 0.20 0.20 -0.04 3.95 4.34 1klfB1 SER 97 HB3 0.05 0.01 -0.11 -0.04 3.93 3.84 1klfB1 ARG 98 H -0.00 0.15 0.17 -0.55 8.46 8.22 1klfB1 ARG 98 HA -0.03 0.43 0.59 -0.75 4.34 4.58 1klfB1 ARG 98 HB2 -0.07 -0.06 0.08 -0.04 1.90 1.81 1klfB1 ARG 98 HB3 -0.18 0.02 0.12 -0.04 1.80 1.71 1klfB1 ARG 98 HG2 -0.10 0.20 0.04 -0.04 1.67 1.77 1klfB1 ARG 98 HG3 -0.05 -0.14 0.03 -0.04 1.67 1.47 1klfB1 ARG 98 HD2 -0.07 -0.05 0.03 -0.04 3.22 3.08 1klfB1 ARG 98 HD3 -0.14 0.01 0.05 -0.04 3.22 3.10 1klfB1 THR 99 H 0.01 -0.10 -0.35 -0.55 8.28 7.29 1klfB1 THR 99 HA -0.03 0.08 0.51 -0.75 4.39 4.20 1klfB1 THR 99 HB 0.03 -0.01 -0.02 -0.04 4.32 4.28 1klfB1 THR 99 HG23 -0.00 0.05 -0.10 -0.04 1.22 1.12 1klfB1 ASP 100 H 0.00 0.08 0.10 -0.55 8.40 8.03 1klfB1 ASP 100 HA 0.18 0.26 0.32 -0.75 4.63 4.63 1klfB1 ASP 100 HB2 -0.05 -0.07 0.10 -0.04 2.71 2.65 1klfB1 ASP 100 HB3 0.08 0.01 -0.14 -0.04 2.70 2.61 1klfB1 LYS 101 H 0.27 0.63 0.47 -0.55 8.42 9.24 1klfB1 LYS 101 HA 0.19 0.09 0.75 -0.75 4.32 4.60 1klfB1 LYS 101 HB2 0.07 -0.05 0.08 -0.04 1.87 1.93 1klfB1 LYS 101 HB3 0.26 -0.02 0.16 -0.04 1.79 2.16 1klfB1 LYS 101 HG2 0.09 0.32 -0.06 -0.04 1.46 1.76 1klfB1 LYS 101 HG3 0.01 -0.06 0.13 -0.04 1.46 1.51 1klfB1 LYS 101 HD2 -0.20 -0.07 0.06 -0.04 1.69 1.43 1klfB1 LYS 101 HD3 -0.91 -0.06 0.02 -0.04 1.68 0.69 1klfB1 LYS 101 HE2 -0.28 0.05 0.03 -0.04 2.99 2.74 1klfB1 LYS 101 HE3 -0.13 -0.05 0.04 -0.04 2.99 2.81 1klfB1 PRO 102 HA -0.31 0.21 0.67 -0.51 4.44 4.50 1klfB1 PRO 102 HB2 -0.03 -0.11 -0.02 -0.04 2.28 2.08 1klfB1 PRO 102 HB3 -0.26 0.32 0.19 -0.04 2.02 2.22 1klfB1 PRO 102 HG2 0.12 -0.01 0.06 -0.04 2.03 2.15 1klfB1 PRO 102 HG3 0.44 0.08 -0.00 -0.04 2.03 2.51 1klfB1 PRO 102 HD2 0.08 0.05 0.21 -0.04 3.68 3.98 1klfB1 PRO 102 HD3 0.19 0.14 0.24 -0.04 3.65 4.18 1klfB1 TRP 103 H -0.06 0.50 0.23 -0.55 7.97 8.09 1klfB1 TRP 103 HA 0.16 0.15 0.65 -0.75 4.62 4.82 1klfB1 TRP 103 HB2 -0.15 0.02 -0.13 -0.04 3.23 2.93 1klfB1 TRP 103 HB3 -0.27 -0.03 0.11 -0.04 3.23 2.99 1klfB1 TRP 103 HD1 0.27 0.07 -0.12 -0.04 7.22 7.40 1klfB1 TRP 103 HE1 0.17 0.00 -0.30 -0.04 10.20 10.03 1klfB1 TRP 103 HE3 -0.54 -0.01 -0.10 -0.04 7.59 6.89 1klfB1 TRP 103 HZ2 -0.05 0.05 -0.18 -0.04 7.44 7.22 1klfB1 TRP 103 HZ3 -0.31 -0.03 -0.12 -0.04 7.13 6.63 1klfB1 TRP 103 HH2 0.13 -0.05 -0.30 -0.04 7.19 6.93 1klfB1 PRO 104 HA -0.14 0.00 0.44 -0.51 4.44 4.23 1klfB1 PRO 104 HB2 -0.18 -0.17 0.21 -0.04 2.28 2.10 1klfB1 PRO 104 HB3 -0.10 0.09 0.08 -0.04 2.02 2.05 1klfB1 PRO 104 HG2 -0.48 -0.01 0.10 -0.04 2.03 1.59 1klfB1 PRO 104 HG3 -0.19 0.09 0.08 -0.04 2.03 1.96 1klfB1 PRO 104 HD2 0.21 0.08 0.08 -0.04 3.68 4.01 1klfB1 PRO 104 HD3 0.11 0.40 0.04 -0.04 3.65 4.15 1klfB1 VAL 105 H -0.29 0.33 0.45 -0.55 8.24 8.18 1klfB1 VAL 105 HA -0.20 0.35 0.98 -0.75 4.13 4.50 1klfB1 VAL 105 HB -0.67 -0.07 0.02 -0.04 2.12 1.35 1klfB1 VAL 105 HG13 -0.44 -0.00 -0.16 -0.04 0.97 0.33 1klfB1 VAL 105 HG23 -1.74 0.01 -0.38 -0.04 0.95 -1.20 1klfB1 ALA 106 H -0.14 0.44 0.25 -0.55 8.40 8.41 1klfB1 ALA 106 HA -0.24 0.16 0.94 -0.75 4.34 4.46 1klfB1 ALA 106 HB3 -0.18 0.00 -0.03 -0.04 1.41 1.17 1klfB1 LEU 107 H -0.31 0.70 0.36 -0.55 8.37 8.56 1klfB1 LEU 107 HA -0.30 0.23 0.91 -0.75 4.35 4.44 1klfB1 LEU 107 HB2 -0.31 -0.02 0.20 -0.04 1.64 1.47 1klfB1 LEU 107 HB3 -0.30 0.03 -0.07 -0.04 1.64 1.26 1klfB1 LEU 107 HG -0.99 0.08 -0.11 -0.04 1.64 0.58 1klfB1 LEU 107 HD13 -0.68 0.00 -0.16 -0.04 0.93 0.05 1klfB1 LEU 107 HD23 -0.33 -0.01 -0.12 -0.04 0.89 0.39 1klfB1 TYR 108 H 0.02 0.72 0.29 -0.55 8.29 8.77 1klfB1 TYR 108 HA -0.04 0.21 0.92 -0.75 4.56 4.90 1klfB1 TYR 108 HB2 -0.02 -0.03 0.16 -0.04 3.06 3.14 1klfB1 TYR 108 HB3 0.00 0.03 0.03 -0.04 2.98 2.99 1klfB1 TYR 108 HD2 -0.03 0.02 -0.16 -0.04 7.15 6.94 1klfB1 TYR 108 HE2 -0.03 -0.01 -0.12 -0.04 6.85 6.65 1klfB1 LEU 109 H -0.00 0.89 0.29 -0.55 8.37 9.00 1klfB1 LEU 109 HA 0.16 0.27 1.10 -0.75 4.35 5.13 1klfB1 LEU 109 HB2 -0.21 -0.06 0.03 -0.04 1.64 1.36 1klfB1 LEU 109 HB3 -0.15 0.05 -0.11 -0.04 1.64 1.39 1klfB1 LEU 109 HG -0.16 -0.06 -0.35 -0.04 1.64 1.03 1klfB1 LEU 109 HD13 -0.32 -0.01 -0.16 -0.04 0.93 0.40 1klfB1 LEU 109 HD23 0.07 0.06 -0.32 -0.04 0.89 0.65 1klfB1 THR 110 H 0.26 0.56 0.34 -0.55 8.28 8.90 1klfB1 THR 110 HA 0.20 0.36 1.06 -0.75 4.39 5.26 1klfB1 THR 110 HB 0.10 -0.08 0.17 -0.04 4.32 4.47 1klfB1 THR 110 HG23 0.04 0.15 -0.13 -0.04 1.22 1.24 1klfB1 PRO 111 HA -0.89 0.32 0.55 -0.51 4.44 3.91 1klfB1 PRO 111 HB2 -0.16 -0.06 -0.16 -0.04 2.28 1.85 1klfB1 PRO 111 HB3 -0.44 0.03 0.00 -0.04 2.02 1.57 1klfB1 PRO 111 HG2 0.01 0.06 -0.35 -0.04 2.03 1.71 1klfB1 PRO 111 HG3 -0.03 -0.02 -0.15 -0.04 2.03 1.79 1klfB1 PRO 111 HD2 0.03 0.13 0.08 -0.04 3.68 3.88 1klfB1 PRO 111 HD3 0.22 0.18 0.11 -0.04 3.65 4.12 1klfB1 VAL 112 H -0.29 0.45 0.31 -0.55 8.24 8.16 1klfB1 VAL 112 HA -0.06 0.14 0.73 -0.75 4.13 4.18 1klfB1 VAL 112 HB -0.05 -0.12 0.10 -0.04 2.12 2.02 1klfB1 VAL 112 HG13 -0.04 0.05 -0.16 -0.04 0.97 0.77 1klfB1 VAL 112 HG23 -0.10 0.02 0.02 -0.04 0.95 0.85 1klfB1 SER 113 H -0.03 0.16 0.17 -0.55 8.46 8.22 1klfB1 SER 113 HA -0.03 0.09 0.38 -0.75 4.49 4.17 1klfB1 SER 113 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 1klfB1 SER 113 HB3 -0.00 0.01 0.15 -0.04 3.93 4.05 1klfB1 SER 114 H -0.04 -0.02 -0.39 -0.55 8.46 7.47 1klfB1 SER 114 HA -0.01 0.24 0.53 -0.75 4.49 4.49 1klfB1 SER 114 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 1klfB1 SER 114 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 1klfB1 ALA 115 H -0.08 0.58 -0.35 -0.55 8.40 8.00 1klfB1 ALA 115 HA -0.07 -0.11 0.38 -0.75 4.34 3.78 1klfB1 ALA 115 HB3 -0.18 -0.02 0.09 -0.04 1.41 1.26 1klfB1 GLY 116 H -0.02 -0.00 0.10 -0.55 8.43 7.96 1klfB1 GLY 116 HA2 -0.00 0.09 0.27 -0.51 4.01 3.86 1klfB1 GLY 116 HA3 0.00 -0.16 0.37 -0.51 4.01 3.72 1klfB1 GLY 117 H 0.02 -0.03 0.05 -0.55 8.43 7.93 1klfB1 GLY 117 HA2 0.01 0.44 0.87 -0.51 4.01 4.82 1klfB1 GLY 117 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 1klfB1 VAL 118 H 0.03 0.09 0.11 -0.55 8.24 7.92 1klfB1 VAL 118 HA 0.05 0.17 0.56 -0.75 4.13 4.16 1klfB1 VAL 118 HB 0.04 -0.01 0.18 -0.04 2.12 2.29 1klfB1 VAL 118 HG13 0.06 0.00 -0.23 -0.04 0.97 0.75 1klfB1 VAL 118 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 1klfB1 ALA 119 H 0.09 0.63 0.22 -0.55 8.40 8.80 1klfB1 ALA 119 HA 0.08 0.07 0.60 -0.75 4.34 4.33 1klfB1 ALA 119 HB3 0.12 0.04 -0.03 -0.04 1.41 1.50 1klfB1 ILE 120 H 0.11 0.20 -0.15 -0.55 8.25 7.86 1klfB1 ILE 120 HA 0.11 0.00 0.67 -0.75 4.18 4.21 1klfB1 ILE 120 HB 0.08 -0.05 0.08 -0.04 1.89 1.97 1klfB1 ILE 120 HG12 0.08 -0.09 0.01 -0.04 1.49 1.45 1klfB1 ILE 120 HG13 0.28 0.03 -0.71 -0.04 1.21 0.77 1klfB1 ILE 120 HG23 0.04 0.02 -0.17 -0.04 0.93 0.77 1klfB1 ILE 120 HD13 -0.24 0.01 -0.13 -0.04 0.88 0.48 1klfB1 LYS 121 H 0.07 0.08 0.05 -0.55 8.42 8.06 1klfB1 LYS 121 HA 0.06 0.06 0.53 -0.75 4.32 4.22 1klfB1 LYS 121 HB2 0.06 -0.07 0.06 -0.04 1.87 1.88 1klfB1 LYS 121 HB3 0.06 0.20 -0.12 -0.04 1.79 1.89 1klfB1 LYS 121 HG2 0.05 0.04 -0.01 -0.04 1.46 1.50 1klfB1 LYS 121 HG3 0.05 0.01 0.01 -0.04 1.46 1.48 1klfB1 LYS 121 HD2 0.06 -0.03 -0.19 -0.04 1.69 1.48 1klfB1 LYS 121 HD3 0.06 -0.06 -0.02 -0.04 1.68 1.61 1klfB1 LYS 121 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 1klfB1 LYS 121 HE3 0.05 0.05 -0.02 -0.04 2.99 3.02 1klfB1 ALA 122 H 0.05 0.07 0.04 -0.55 8.40 8.02 1klfB1 ALA 122 HA 0.06 0.07 -0.07 -0.75 4.34 3.65 1klfB1 ALA 122 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1klfB1 GLY 123 H 0.11 0.84 0.28 -0.55 8.43 9.11 1klfB1 GLY 123 HA2 0.15 -0.02 0.31 -0.51 4.01 3.94 1klfB1 GLY 123 HA3 0.09 0.06 0.51 -0.51 4.01 4.16 1klfB1 SER 124 H 0.12 0.45 -0.20 -0.55 8.46 8.29 1klfB1 SER 124 HA 0.15 0.16 0.67 -0.75 4.49 4.72 1klfB1 SER 124 HB2 0.06 -0.01 -0.01 -0.04 3.95 3.95 1klfB1 SER 124 HB3 0.08 -0.02 -0.06 -0.04 3.93 3.89 1klfB1 LEU 125 H -0.04 0.13 0.12 -0.55 8.37 8.03 1klfB1 LEU 125 HA -0.86 0.11 0.51 -0.75 4.35 3.35 1klfB1 LEU 125 HB2 -0.49 0.03 0.05 -0.04 1.64 1.19 1klfB1 LEU 125 HB3 -0.21 -0.06 0.11 -0.04 1.64 1.45 1klfB1 LEU 125 HG -0.33 -0.03 -0.44 -0.04 1.64 0.80 1klfB1 LEU 125 HD13 -0.57 0.05 -0.11 -0.04 0.93 0.26 1klfB1 LEU 125 HD23 -0.86 -0.00 -0.13 -0.04 0.89 -0.15 1klfB1 ILE 126 H -0.18 0.72 0.50 -0.55 8.25 8.74 1klfB1 ILE 126 HA 0.05 0.12 0.78 -0.75 4.18 4.37 1klfB1 ILE 126 HB -0.02 0.05 0.04 -0.04 1.89 1.93 1klfB1 ILE 126 HG12 -0.02 -0.05 0.05 -0.04 1.49 1.43 1klfB1 ILE 126 HG13 0.01 -0.03 -0.11 -0.04 1.21 1.04 1klfB1 ILE 126 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 1klfB1 ILE 126 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1klfB1 ALA 127 H -0.02 0.39 0.28 -0.55 8.40 8.50 1klfB1 ALA 127 HA 0.37 0.20 0.59 -0.75 4.34 4.76 1klfB1 ALA 127 HB3 0.21 0.01 -0.08 -0.04 1.41 1.51 1klfB1 VAL 128 H 0.33 0.59 0.28 -0.55 8.24 8.89 1klfB1 VAL 128 HA 0.13 0.31 1.12 -0.75 4.13 4.93 1klfB1 VAL 128 HB 0.30 -0.03 0.07 -0.04 2.12 2.42 1klfB1 VAL 128 HG13 0.09 0.00 -0.24 -0.04 0.97 0.78 1klfB1 VAL 128 HG23 -0.16 -0.01 -0.17 -0.04 0.95 0.56 1klfB1 LEU 129 H 0.28 0.68 0.32 -0.55 8.37 9.11 1klfB1 LEU 129 HA 0.27 0.25 1.15 -0.75 4.35 5.27 1klfB1 LEU 129 HB2 0.55 -0.04 0.12 -0.04 1.64 2.24 1klfB1 LEU 129 HB3 0.52 0.05 -0.03 -0.04 1.64 2.15 1klfB1 LEU 129 HG 0.18 -0.06 -0.26 -0.04 1.64 1.46 1klfB1 LEU 129 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1klfB1 LEU 129 HD23 0.12 0.03 -0.06 -0.04 0.89 0.94 1klfB1 ILE 130 H 0.24 0.65 0.27 -0.55 8.25 8.85 1klfB1 ILE 130 HA 0.15 0.23 1.06 -0.75 4.18 4.87 1klfB1 ILE 130 HB 0.11 -0.09 0.12 -0.04 1.89 1.98 1klfB1 ILE 130 HG12 0.04 0.02 -0.18 -0.04 1.49 1.33 1klfB1 ILE 130 HG13 0.11 -0.04 -0.30 -0.04 1.21 0.93 1klfB1 ILE 130 HG23 0.06 -0.01 -0.29 -0.04 0.93 0.65 1klfB1 ILE 130 HD13 0.05 0.01 -0.14 -0.04 0.88 0.75 1klfB1 LEU 131 H 0.13 0.81 0.37 -0.55 8.37 9.13 1klfB1 LEU 131 HA 0.22 0.23 0.85 -0.75 4.35 4.90 1klfB1 LEU 131 HB2 -0.67 -0.01 0.03 -0.04 1.64 0.95 1klfB1 LEU 131 HB3 0.05 -0.01 0.25 -0.04 1.64 1.89 1klfB1 LEU 131 HG -0.34 0.04 -0.06 -0.04 1.64 1.24 1klfB1 LEU 131 HD13 -1.43 -0.01 -0.16 -0.04 0.93 -0.71 1klfB1 LEU 131 HD23 -0.23 -0.00 -0.45 -0.04 0.89 0.17 1klfB1 ARG 132 H 0.10 0.60 0.39 -0.55 8.46 9.00 1klfB1 ARG 132 HA 0.09 0.32 1.09 -0.75 4.34 5.08 1klfB1 ARG 132 HB2 0.06 -0.05 -0.06 -0.04 1.90 1.81 1klfB1 ARG 132 HB3 0.05 -0.06 0.13 -0.04 1.80 1.89 1klfB1 ARG 132 HG2 0.02 -0.00 -0.30 -0.04 1.67 1.35 1klfB1 ARG 132 HG3 0.03 0.08 -0.11 -0.04 1.67 1.63 1klfB1 ARG 132 HD2 0.03 -0.04 -0.08 -0.04 3.22 3.09 1klfB1 ARG 132 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.11 1klfB1 GLN 133 H 0.06 0.62 0.30 -0.55 8.47 8.90 1klfB1 GLN 133 HA -0.18 0.48 1.21 -0.75 4.36 5.12 1klfB1 GLN 133 HB2 -0.87 -0.06 -0.14 -0.04 2.15 1.04 1klfB1 GLN 133 HB3 -0.24 -0.04 0.05 -0.04 2.02 1.75 1klfB1 GLN 133 HG2 -0.66 0.13 -0.04 -0.04 2.40 1.79 1klfB1 GLN 133 HG3 -2.90 -0.06 -0.13 -0.04 2.39 -0.75 1klfB1 GLN 133 HE21 0.03 -0.12 -0.22 -0.04 6.97 6.62 1klfB1 GLN 133 HE22 -0.18 0.45 -0.21 -0.04 7.69 7.71 1klfB1 THR 134 H -0.05 0.48 0.36 -0.55 8.28 8.52 1klfB1 THR 134 HA -0.10 0.44 0.93 -0.75 4.39 4.91 1klfB1 THR 134 HB 0.06 -0.08 0.30 -0.04 4.32 4.56 1klfB1 THR 134 HG23 -0.02 0.04 -0.02 -0.04 1.22 1.17 1klfB1 ASN 135 H 0.02 0.38 0.34 -0.55 8.53 8.72 1klfB1 ASN 135 HA -0.45 0.20 0.73 -0.75 4.76 4.48 1klfB1 ASN 135 HB2 -0.05 -0.03 0.15 -0.04 2.88 2.90 1klfB1 ASN 135 HB3 -0.07 0.13 -0.08 -0.04 2.79 2.73 1klfB1 ASN 135 HD21 0.08 -0.07 -0.06 -0.04 7.03 6.94 1klfB1 ASN 135 HD22 0.08 0.10 -0.13 -0.04 7.74 7.75 1klfB1 ASN 136 H -0.18 0.42 0.27 -0.55 8.53 8.49 1klfB1 ASN 136 HA 0.14 0.19 0.79 -0.75 4.76 5.12 1klfB1 ASN 136 HB2 0.12 0.03 0.25 -0.04 2.88 3.24 1klfB1 ASN 136 HB3 0.20 0.01 0.11 -0.04 2.79 3.08 1klfB1 ASN 136 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 1klfB1 ASN 136 HD22 0.09 0.03 0.05 -0.04 7.74 7.87 1klfB1 TYR 137 H 0.10 -0.00 -0.47 -0.55 8.29 7.37 1klfB1 TYR 137 HA 0.00 0.29 1.05 -0.75 4.56 5.15 1klfB1 TYR 137 HB2 -0.01 0.01 -0.03 -0.04 3.06 2.99 1klfB1 TYR 137 HB3 -0.01 -0.07 0.03 -0.04 2.98 2.88 1klfB1 TYR 137 HD2 -0.00 0.03 0.02 -0.04 7.15 7.15 1klfB1 TYR 137 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 1klfB1 ASN 138 H 0.01 0.08 0.11 -0.55 8.53 8.18 1klfB1 ASN 138 HA -0.17 0.21 0.54 -0.75 4.76 4.58 1klfB1 ASN 138 HB2 -0.15 -0.15 0.21 -0.04 2.88 2.75 1klfB1 ASN 138 HB3 -0.43 0.18 -0.09 -0.04 2.79 2.40 1klfB1 ASN 138 HD21 0.10 0.03 -0.06 -0.04 7.03 7.06 1klfB1 ASN 138 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.69 1klfB1 SER 139 H -0.09 0.16 0.11 -0.55 8.46 8.09 1klfB1 SER 139 HA -0.07 0.23 0.65 -0.75 4.49 4.56 1klfB1 SER 139 HB2 -0.06 0.04 0.19 -0.04 3.95 4.07 1klfB1 SER 139 HB3 -0.06 0.01 0.09 -0.04 3.93 3.93 1klfB1 ASP 140 H -0.11 -0.02 -0.53 -0.55 8.40 7.19 1klfB1 ASP 140 HA -0.48 0.03 0.43 -0.75 4.63 3.86 1klfB1 ASP 140 HB2 -0.11 -0.07 0.05 -0.04 2.71 2.54 1klfB1 ASP 140 HB3 -0.44 0.07 -0.05 -0.04 2.70 2.25 1klfB1 ASP 141 H -0.63 0.17 0.12 -0.55 8.40 7.52 1klfB1 ASP 141 HA -0.18 0.22 0.79 -0.75 4.63 4.70 1klfB1 ASP 141 HB2 -0.12 0.06 -0.12 -0.04 2.71 2.48 1klfB1 ASP 141 HB3 -0.12 -0.03 0.22 -0.04 2.70 2.73 1klfB1 PHE 142 H -0.06 0.58 0.20 -0.55 8.34 8.50 1klfB1 PHE 142 HA -0.03 0.22 0.96 -0.75 4.62 5.01 1klfB1 PHE 142 HB2 0.20 -0.00 -0.02 -0.04 3.15 3.28 1klfB1 PHE 142 HB3 -0.09 0.08 -0.29 -0.04 3.06 2.71 1klfB1 PHE 142 HD2 0.05 0.10 -0.02 -0.04 7.28 7.37 1klfB1 PHE 142 HE2 0.04 0.02 -0.00 -0.04 7.38 7.40 1klfB1 PHE 142 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 1klfB1 GLN 143 H 0.04 0.25 0.21 -0.55 8.47 8.42 1klfB1 GLN 143 HA 0.14 0.35 1.20 -0.75 4.36 5.30 1klfB1 GLN 143 HB2 -0.03 -0.01 0.12 -0.04 2.15 2.18 1klfB1 GLN 143 HB3 -0.01 -0.02 -0.08 -0.04 2.02 1.87 1klfB1 GLN 143 HG2 0.05 0.04 -0.19 -0.04 2.40 2.26 1klfB1 GLN 143 HG3 0.03 0.02 -0.19 -0.04 2.39 2.21 1klfB1 GLN 143 HE21 0.02 -0.01 -0.11 -0.04 6.97 6.83 1klfB1 GLN 143 HE22 0.03 0.01 -0.14 -0.04 7.69 7.55 1klfB1 PHE 144 H 0.23 0.88 0.36 -0.55 8.34 9.25 1klfB1 PHE 144 HA -0.36 0.18 0.95 -0.75 4.62 4.63 1klfB1 PHE 144 HB2 -0.11 -0.03 0.17 -0.04 3.15 3.13 1klfB1 PHE 144 HB3 -0.57 0.00 -0.06 -0.04 3.06 2.40 1klfB1 PHE 144 HD2 -0.09 0.02 -0.21 -0.04 7.28 6.96 1klfB1 PHE 144 HE2 0.07 0.08 -0.17 -0.04 7.38 7.32 1klfB1 PHE 144 HZ 0.18 0.15 -0.12 -0.04 7.32 7.49 1klfB1 VAL 145 H -0.43 0.75 0.40 -0.55 8.24 8.40 1klfB1 VAL 145 HA -0.18 0.18 0.94 -0.75 4.13 4.32 1klfB1 VAL 145 HB -0.21 -0.02 0.14 -0.04 2.12 1.99 1klfB1 VAL 145 HG13 -0.05 -0.02 -0.26 -0.04 0.97 0.60 1klfB1 VAL 145 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.69 1klfB1 TRP 146 H 0.12 0.76 0.38 -0.55 7.97 8.68 1klfB1 TRP 146 HA 0.02 0.30 1.01 -0.75 4.62 5.19 1klfB1 TRP 146 HB2 0.15 -0.09 0.16 -0.04 3.23 3.41 1klfB1 TRP 146 HB3 0.08 -0.01 -0.06 -0.04 3.23 3.20 1klfB1 TRP 146 HD1 -0.03 0.11 -0.01 -0.04 7.22 7.25 1klfB1 TRP 146 HE1 -0.76 -0.03 -0.09 -0.04 10.20 9.29 1klfB1 TRP 146 HE3 0.01 0.02 -0.24 -0.04 7.59 7.34 1klfB1 TRP 146 HZ2 -0.28 0.00 -0.19 -0.04 7.44 6.93 1klfB1 TRP 146 HZ3 0.01 0.02 -0.31 -0.04 7.13 6.81 1klfB1 TRP 146 HH2 -0.03 -0.01 -0.33 -0.04 7.19 6.77 1klfB1 ASN 147 H 0.13 0.76 0.36 -0.55 8.53 9.24 1klfB1 ASN 147 HA 0.03 0.18 1.00 -0.75 4.76 5.21 1klfB1 ASN 147 HB2 0.16 -0.07 0.14 -0.04 2.88 3.07 1klfB1 ASN 147 HB3 0.05 0.01 0.00 -0.04 2.79 2.80 1klfB1 ASN 147 HD21 -0.02 0.01 -0.15 -0.04 7.03 6.82 1klfB1 ASN 147 HD22 0.04 -0.04 -0.18 -0.04 7.74 7.51 1klfB1 ILE 148 H 0.02 0.84 0.34 -0.55 8.25 8.91 1klfB1 ILE 148 HA 0.05 0.24 0.84 -0.75 4.18 4.55 1klfB1 ILE 148 HB 0.01 -0.16 0.16 -0.04 1.89 1.87 1klfB1 ILE 148 HG12 0.11 0.18 -0.12 -0.04 1.49 1.63 1klfB1 ILE 148 HG13 0.05 -0.04 -0.14 -0.04 1.21 1.05 1klfB1 ILE 148 HG23 0.01 0.01 -0.12 -0.04 0.93 0.78 1klfB1 ILE 148 HD13 0.15 -0.02 -0.25 -0.04 0.88 0.72 1klfB1 TYR 149 H 0.16 0.53 0.35 -0.55 8.29 8.78 1klfB1 TYR 149 HA 0.04 0.23 1.07 -0.75 4.56 5.15 1klfB1 TYR 149 HB2 0.13 -0.07 -0.01 -0.04 3.06 3.07 1klfB1 TYR 149 HB3 0.15 0.07 -0.19 -0.04 2.98 2.97 1klfB1 TYR 149 HD2 -0.03 0.16 -0.30 -0.04 7.15 6.95 1klfB1 TYR 149 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.71 1klfB1 ALA 150 H 0.13 0.51 0.22 -0.55 8.40 8.72 1klfB1 ALA 150 HA 0.09 0.24 0.91 -0.75 4.34 4.83 1klfB1 ALA 150 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1klfB1 ASN 151 H 0.09 0.64 0.28 -0.55 8.53 8.99 1klfB1 ASN 151 HA 0.09 0.08 0.53 -0.75 4.76 4.71 1klfB1 ASN 151 HB2 0.06 0.00 -0.05 -0.04 2.88 2.85 1klfB1 ASN 151 HB3 0.04 0.01 0.01 -0.04 2.79 2.80 1klfB1 ASN 151 HD21 0.16 0.03 -0.39 -0.04 7.03 6.79 1klfB1 ASN 151 HD22 0.09 -0.05 -0.55 -0.04 7.74 7.20 1klfB1 ASN 152 H 0.06 0.16 -0.05 -0.55 8.53 8.14 1klfB1 ASN 152 HA 0.04 0.15 0.89 -0.75 4.76 5.09 1klfB1 ASN 152 HB2 0.03 0.03 0.12 -0.04 2.88 3.02 1klfB1 ASN 152 HB3 0.03 0.01 -0.17 -0.04 2.79 2.62 1klfB1 ASN 152 HD21 0.03 0.19 -0.27 -0.04 7.03 6.94 1klfB1 ASN 152 HD22 0.03 0.24 -0.13 -0.04 7.74 7.84 1klfB1 ASP 153 H 0.04 0.11 0.17 -0.55 8.40 8.16 1klfB1 ASP 153 HA 0.05 0.34 0.55 -0.75 4.63 4.81 1klfB1 ASP 153 HB2 0.04 0.02 0.11 -0.04 2.71 2.83 1klfB1 ASP 153 HB3 0.05 -0.00 -0.02 -0.04 2.70 2.68 1klfB1 VAL 154 H 0.07 0.30 0.20 -0.55 8.24 8.26 1klfB1 VAL 154 HA 0.06 0.33 0.82 -0.75 4.13 4.59 1klfB1 VAL 154 HB 0.12 -0.16 0.09 -0.04 2.12 2.13 1klfB1 VAL 154 HG13 0.14 0.04 -0.29 -0.04 0.97 0.82 1klfB1 VAL 154 HG23 0.03 0.05 -0.22 -0.04 0.95 0.77 1klfB1 VAL 155 H 0.05 0.75 0.19 -0.55 8.24 8.67 1klfB1 VAL 155 HA 0.05 0.15 0.94 -0.75 4.13 4.52 1klfB1 VAL 155 HB 0.03 0.10 0.17 -0.04 2.12 2.38 1klfB1 VAL 155 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.65 1klfB1 VAL 155 HG23 0.03 -0.06 -0.16 -0.04 0.95 0.73 1klfB1 VAL 156 H 0.03 0.77 0.24 -0.55 8.24 8.72 1klfB1 VAL 156 HA 0.02 0.50 1.01 -0.75 4.13 4.90 1klfB1 VAL 156 HB -0.03 -0.04 -0.05 -0.04 2.12 1.96 1klfB1 VAL 156 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 1klfB1 VAL 156 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.66 1klfB1 PRO 157 HA 0.00 -0.06 0.42 -0.51 4.44 4.29 1klfB1 PRO 157 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 1klfB1 PRO 157 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1klfB1 PRO 157 HG2 0.00 -0.02 -0.05 -0.04 2.03 1.93 1klfB1 PRO 157 HG3 0.01 0.00 -0.02 -0.04 2.03 1.98 1klfB1 PRO 157 HD2 0.00 0.03 0.06 -0.04 3.68 3.73 1klfB1 PRO 157 HD3 0.02 0.21 0.12 -0.04 3.65 3.95 1klfB1 THR 158 H 0.00 -0.01 0.20 -0.55 8.28 7.93 1klfB1 THR 158 HA -0.01 0.21 0.66 -0.75 4.39 4.50 1klfB1 THR 158 HB 0.01 0.03 0.12 -0.04 4.32 4.44 1klfB1 THR 158 HG23 0.01 -0.04 0.08 -0.04 1.22 1.24 1klfB1 GLY 159 H -0.01 0.13 0.18 -0.55 8.43 8.18 1klfB1 GLY 159 HA2 -0.05 0.09 0.58 -0.51 4.01 4.12 1klfB1 GLY 159 HA3 -0.04 0.02 0.38 -0.51 4.01 3.86 1klfB1 GLY 160 H -0.10 0.07 0.16 -0.55 8.43 8.02 1klfB1 GLY 160 HA2 -0.12 0.13 0.67 -0.51 4.01 4.18 1klfB1 GLY 160 HA3 -0.21 0.02 0.35 -0.51 4.01 3.66 1klfB1 CYS 161 H 0.33 0.06 0.11 -0.55 8.50 8.46 1klfB1 CYS 161 HA -0.12 0.09 0.73 -0.75 4.58 4.52 1klfB1 CYS 161 HB2 -0.16 -0.06 -0.06 -0.04 2.97 2.65 1klfB1 CYS 161 HB3 -0.21 0.23 -0.03 -0.04 2.97 2.91 1klfB1 ASP 162 H -0.62 0.65 0.35 -0.55 8.40 8.24 1klfB1 ASP 162 HA -0.27 0.19 1.03 -0.75 4.63 4.82 1klfB1 ASP 162 HB2 -0.42 0.03 0.01 -0.04 2.71 2.30 1klfB1 ASP 162 HB3 -1.31 -0.05 0.12 -0.04 2.70 1.42 1klfB1 VAL 163 H -0.23 0.21 0.08 -0.55 8.24 7.75 1klfB1 VAL 163 HA -0.30 0.26 0.98 -0.75 4.13 4.31 1klfB1 VAL 163 HB -0.19 -0.02 0.20 -0.04 2.12 2.06 1klfB1 VAL 163 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.74 1klfB1 VAL 163 HG23 -0.89 0.01 -0.13 -0.04 0.95 -0.10 1klfB1 SER 164 H -0.06 0.26 0.02 -0.55 8.46 8.13 1klfB1 SER 164 HA 0.01 0.02 0.40 -0.75 4.49 4.17 1klfB1 SER 164 HB2 0.06 -0.10 0.08 -0.04 3.95 3.95 1klfB1 SER 164 HB3 0.07 0.02 -0.02 -0.04 3.93 3.95 1klfB1 ALA 165 H -0.01 0.26 0.27 -0.55 8.40 8.38 1klfB1 ALA 165 HA -0.01 0.14 0.84 -0.75 4.34 4.56 1klfB1 ALA 165 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1klfB1 ARG 166 H -0.01 0.21 0.11 -0.55 8.46 8.22 1klfB1 ARG 166 HA -0.00 0.05 0.44 -0.75 4.34 4.07 1klfB1 ARG 166 HB2 -0.01 -0.02 0.19 -0.04 1.90 2.02 1klfB1 ARG 166 HB3 -0.00 0.01 0.03 -0.04 1.80 1.79 1klfB1 ARG 166 HG2 -0.00 0.00 0.01 -0.04 1.67 1.64 1klfB1 ARG 166 HG3 -0.01 -0.00 0.07 -0.04 1.67 1.70 1klfB1 ARG 166 HD2 -0.01 0.03 0.06 -0.04 3.22 3.26 1klfB1 ARG 166 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1klfB1 ASP 167 H -0.01 0.20 0.07 -0.55 8.40 8.12 1klfB1 ASP 167 HA -0.01 0.10 0.19 -0.75 4.63 4.16 1klfB1 ASP 167 HB2 -0.00 0.39 0.26 -0.04 2.71 3.32 1klfB1 ASP 167 HB3 -0.00 -0.02 -0.12 -0.04 2.70 2.51 1klfB1 VAL 168 H -0.00 0.16 0.09 -0.55 8.24 7.94 1klfB1 VAL 168 HA -0.01 0.07 0.49 -0.75 4.13 3.93 1klfB1 VAL 168 HB -0.00 0.01 0.13 -0.04 2.12 2.22 1klfB1 VAL 168 HG13 0.00 -0.01 0.13 -0.04 0.97 1.06 1klfB1 VAL 168 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 1klfB1 THR 169 H -0.02 0.25 0.33 -0.55 8.28 8.29 1klfB1 THR 169 HA -0.01 -0.01 0.34 -0.75 4.39 3.95 1klfB1 THR 169 HB -0.03 -0.02 0.13 -0.04 4.32 4.36 1klfB1 THR 169 HG23 -0.03 -0.01 -0.32 -0.04 1.22 0.82 1klfB1 VAL 170 H -0.00 0.14 0.16 -0.55 8.24 7.99 1klfB1 VAL 170 HA 0.01 0.13 0.61 -0.75 4.13 4.13 1klfB1 VAL 170 HB 0.01 -0.01 0.26 -0.04 2.12 2.34 1klfB1 VAL 170 HG13 0.03 -0.03 -0.00 -0.04 0.97 0.92 1klfB1 VAL 170 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 1klfB1 THR 171 H -0.00 0.32 0.10 -0.55 8.28 8.15 1klfB1 THR 171 HA -0.05 0.07 0.37 -0.75 4.39 4.02 1klfB1 THR 171 HB -0.10 -0.02 0.02 -0.04 4.32 4.18 1klfB1 THR 171 HG23 -0.00 0.00 0.02 -0.04 1.22 1.20 1klfB1 LEU 172 H 0.03 0.45 -1.14 -0.55 8.37 7.17 1klfB1 LEU 172 HA 0.11 0.06 0.24 -0.75 4.35 4.00 1klfB1 LEU 172 HB2 0.04 -0.06 -0.01 -0.04 1.64 1.58 1klfB1 LEU 172 HB3 0.04 0.04 -0.03 -0.04 1.64 1.66 1klfB1 LEU 172 HG 0.06 -0.01 0.03 -0.04 1.64 1.68 1klfB1 LEU 172 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.92 1klfB1 LEU 172 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.85 1klfB1 PRO 173 HA 0.06 -0.07 0.30 -0.51 4.44 4.23 1klfB1 PRO 173 HB2 0.09 -0.12 -0.08 -0.04 2.28 2.12 1klfB1 PRO 173 HB3 0.04 0.00 -0.04 -0.04 2.02 1.99 1klfB1 PRO 173 HG2 0.06 0.25 -0.43 -0.04 2.03 1.87 1klfB1 PRO 173 HG3 -0.00 -0.05 -0.32 -0.04 2.03 1.62 1klfB1 PRO 173 HD2 0.02 -0.19 -0.67 -0.04 3.68 2.81 1klfB1 PRO 173 HD3 0.03 0.09 -0.00 -0.04 3.65 3.73 1klfB1 ASP 174 H 0.07 -0.04 0.31 -0.55 8.40 8.19 1klfB1 ASP 174 HA 0.05 0.02 0.40 -0.75 4.63 4.35 1klfB1 ASP 174 HB2 0.03 -0.06 0.10 -0.04 2.71 2.74 1klfB1 ASP 174 HB3 0.02 -0.03 0.07 -0.04 2.70 2.73 1klfB1 TYR 175 H -0.09 0.05 0.13 -0.55 8.29 7.83 1klfB1 TYR 175 HA -1.15 0.03 0.35 -0.75 4.56 3.04 1klfB1 TYR 175 HB2 -0.26 -0.03 0.08 -0.04 3.06 2.81 1klfB1 TYR 175 HB3 -0.18 -0.05 -0.00 -0.04 2.98 2.71 1klfB1 TYR 175 HD2 -0.28 -0.03 -0.06 -0.04 7.15 6.74 1klfB1 TYR 175 HE2 -0.06 -0.02 -0.13 -0.04 6.85 6.60 1klfB1 PRO 176 HA -0.70 0.14 0.85 -0.51 4.44 4.22 1klfB1 PRO 176 HB2 -0.12 -0.03 0.03 -0.04 2.28 2.12 1klfB1 PRO 176 HB3 -0.22 -0.05 0.07 -0.04 2.02 1.77 1klfB1 PRO 176 HG2 -0.05 0.03 0.07 -0.04 2.03 2.03 1klfB1 PRO 176 HG3 -0.02 -0.07 0.02 -0.04 2.03 1.92 1klfB1 PRO 176 HD2 -0.03 -0.01 -0.38 -0.04 3.68 3.23 1klfB1 PRO 176 HD3 0.09 -0.03 -0.01 -0.04 3.65 3.67 1klfB1 GLY 177 H -0.01 0.78 -0.01 -0.55 8.43 8.64 1klfB1 GLY 177 HA2 0.02 -0.11 0.30 -0.51 4.01 3.72 1klfB1 GLY 177 HA3 0.08 -0.09 0.20 -0.51 4.01 3.69 1klfB1 SER 178 H 0.02 0.14 0.18 -0.55 8.46 8.25 1klfB1 SER 178 HA -0.06 0.21 0.85 -0.75 4.49 4.73 1klfB1 SER 178 HB2 -0.03 0.20 0.14 -0.04 3.95 4.22 1klfB1 SER 178 HB3 -0.01 0.03 -0.09 -0.04 3.93 3.82 1klfB1 VAL 179 H -0.06 0.24 0.22 -0.55 8.24 8.09 1klfB1 VAL 179 HA -0.01 0.22 1.09 -0.75 4.13 4.67 1klfB1 VAL 179 HB -0.01 0.04 0.18 -0.04 2.12 2.28 1klfB1 VAL 179 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 1klfB1 VAL 179 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.66 1klfB1 PRO 180 HA -0.01 0.18 0.79 -0.51 4.44 4.88 1klfB1 PRO 180 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 1klfB1 PRO 180 HB3 -0.01 0.02 0.07 -0.04 2.02 2.07 1klfB1 PRO 180 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 1klfB1 PRO 180 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1klfB1 PRO 180 HD2 -0.01 0.07 0.29 -0.04 3.68 3.99 1klfB1 PRO 180 HD3 -0.01 0.17 0.18 -0.04 3.65 3.95 1klfB1 ILE 181 H -0.02 1.15 0.31 -0.55 8.25 9.14 1klfB1 ILE 181 HA -0.02 0.21 0.95 -0.75 4.18 4.57 1klfB1 ILE 181 HB -0.03 -0.10 -0.05 -0.04 1.89 1.67 1klfB1 ILE 181 HG12 -0.04 0.06 -0.23 -0.04 1.49 1.24 1klfB1 ILE 181 HG13 -0.03 -0.07 -0.41 -0.04 1.21 0.65 1klfB1 ILE 181 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.65 1klfB1 ILE 181 HD13 -0.04 -0.00 -0.24 -0.04 0.88 0.55 1klfB1 PRO 182 HA -0.01 -0.00 0.48 -0.51 4.44 4.40 1klfB1 PRO 182 HB2 -0.01 -0.11 0.19 -0.04 2.28 2.31 1klfB1 PRO 182 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1klfB1 PRO 182 HG2 -0.01 0.01 0.09 -0.04 2.03 2.09 1klfB1 PRO 182 HG3 -0.01 0.07 0.01 -0.04 2.03 2.06 1klfB1 PRO 182 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 1klfB1 PRO 182 HD3 -0.02 0.41 0.22 -0.04 3.65 4.22 1klfB1 LEU 183 H -0.01 0.13 0.21 -0.55 8.37 8.16 1klfB1 LEU 183 HA -0.01 0.24 0.61 -0.75 4.35 4.43 1klfB1 LEU 183 HB2 -0.02 0.05 -0.38 -0.04 1.64 1.25 1klfB1 LEU 183 HB3 -0.03 -0.12 0.10 -0.04 1.64 1.54 1klfB1 LEU 183 HG 0.00 0.04 0.02 -0.04 1.64 1.66 1klfB1 LEU 183 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1klfB1 LEU 183 HD23 0.06 0.03 -0.21 -0.04 0.89 0.73 1klfB1 THR 184 H -0.01 0.64 0.27 -0.55 8.28 8.63 1klfB1 THR 184 HA -0.00 0.40 1.04 -0.75 4.39 5.08 1klfB1 THR 184 HB 0.03 -0.09 -0.09 -0.04 4.32 4.14 1klfB1 THR 184 HG23 0.01 -0.04 -0.33 -0.04 1.22 0.81 1klfB1 VAL 185 H -0.00 0.31 0.35 -0.55 8.24 8.35 1klfB1 VAL 185 HA -0.18 0.31 1.05 -0.75 4.13 4.56 1klfB1 VAL 185 HB -0.31 0.02 -0.08 -0.04 2.12 1.71 1klfB1 VAL 185 HG13 -0.51 -0.03 -0.26 -0.04 0.97 0.13 1klfB1 VAL 185 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 1klfB1 TYR 186 H -0.45 0.49 0.34 -0.55 8.29 8.13 1klfB1 TYR 186 HA -0.04 0.29 0.67 -0.75 4.56 4.73 1klfB1 TYR 186 HB2 -0.03 0.18 -0.09 -0.04 3.06 3.07 1klfB1 TYR 186 HB3 -0.04 -0.12 -0.22 -0.04 2.98 2.56 1klfB1 TYR 186 HD2 -0.04 -0.02 -0.23 -0.04 7.15 6.82 1klfB1 TYR 186 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.69 1klfB1 CYS 187 H 0.10 0.86 -0.04 -0.55 8.50 8.86 1klfB1 CYS 187 HA -0.06 0.06 0.83 -0.75 4.58 4.65 1klfB1 CYS 187 HB2 0.02 0.05 -0.19 -0.04 2.97 2.81 1klfB1 CYS 187 HB3 0.02 0.09 -0.09 -0.04 2.97 2.96 1klfB1 ALA 188 H 0.03 0.20 0.02 -0.55 8.40 8.10 1klfB1 ALA 188 HA 0.07 -0.01 0.27 -0.75 4.34 3.92 1klfB1 ALA 188 HB3 0.03 0.02 0.00 -0.04 1.41 1.42 1klfB1 LYS 189 H 0.03 0.11 -0.40 -0.55 8.42 7.60 1klfB1 LYS 189 HA 0.02 0.12 0.84 -0.75 4.32 4.55 1klfB1 LYS 189 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 1klfB1 LYS 189 HB3 0.02 0.01 -0.01 -0.04 1.79 1.76 1klfB1 LYS 189 HG2 0.00 -0.11 -0.21 -0.04 1.46 1.11 1klfB1 LYS 189 HG3 0.00 0.06 -0.02 -0.04 1.46 1.46 1klfB1 LYS 189 HD2 0.00 0.09 -0.16 -0.04 1.69 1.58 1klfB1 LYS 189 HD3 -0.01 0.19 -0.50 -0.04 1.68 1.32 1klfB1 LYS 189 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 1klfB1 LYS 189 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.86 1klfB1 SER 190 H 0.02 0.06 0.08 -0.55 8.46 8.07 1klfB1 SER 190 HA 0.02 0.35 0.52 -0.75 4.49 4.62 1klfB1 SER 190 HB2 0.02 -0.08 -0.01 -0.04 3.95 3.84 1klfB1 SER 190 HB3 0.02 -0.03 0.11 -0.04 3.93 3.99 1klfB1 GLN 191 H 0.02 0.44 0.34 -0.55 8.47 8.72 1klfB1 GLN 191 HA 0.02 0.00 0.48 -0.75 4.36 4.12 1klfB1 GLN 191 HB2 0.05 -0.08 0.08 -0.04 2.15 2.15 1klfB1 GLN 191 HB3 0.05 0.18 -0.05 -0.04 2.02 2.16 1klfB1 GLN 191 HG2 0.03 0.17 -0.09 -0.04 2.40 2.47 1klfB1 GLN 191 HG3 0.01 -0.07 -0.19 -0.04 2.39 2.10 1klfB1 GLN 191 HE21 0.11 0.30 -0.02 -0.04 6.97 7.32 1klfB1 GLN 191 HE22 0.06 0.11 -0.07 -0.04 7.69 7.76 1klfB1 ASN 192 H 0.02 0.10 0.16 -0.55 8.53 8.26 1klfB1 ASN 192 HA 0.01 0.42 0.77 -0.75 4.76 5.21 1klfB1 ASN 192 HB2 0.02 -0.06 0.13 -0.04 2.88 2.93 1klfB1 ASN 192 HB3 0.01 0.05 0.00 -0.04 2.79 2.81 1klfB1 ASN 192 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 1klfB1 ASN 192 HD22 0.02 0.01 0.03 -0.04 7.74 7.75 1klfB1 LEU 193 H -0.00 0.49 0.33 -0.55 8.37 8.65 1klfB1 LEU 193 HA -0.11 0.29 1.03 -0.75 4.35 4.82 1klfB1 LEU 193 HB2 0.01 0.00 0.01 -0.04 1.64 1.62 1klfB1 LEU 193 HB3 0.05 0.00 -0.01 -0.04 1.64 1.64 1klfB1 LEU 193 HG -0.12 0.06 -0.24 -0.04 1.64 1.29 1klfB1 LEU 193 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.60 1klfB1 LEU 193 HD23 -0.64 0.02 -0.10 -0.04 0.89 0.12 1klfB1 GLY 194 H -0.01 0.50 0.38 -0.55 8.43 8.75 1klfB1 GLY 194 HA2 0.05 0.11 0.88 -0.51 4.01 4.55 1klfB1 GLY 194 HA3 0.00 0.01 0.31 -0.51 4.01 3.83 1klfB1 TYR 195 H -0.16 0.66 0.39 -0.55 8.29 8.63 1klfB1 TYR 195 HA -0.33 0.32 0.84 -0.75 4.56 4.64 1klfB1 TYR 195 HB2 -0.80 -0.04 -0.08 -0.04 3.06 2.10 1klfB1 TYR 195 HB3 -0.79 -0.02 -0.22 -0.04 2.98 1.90 1klfB1 TYR 195 HD2 -0.22 -0.03 -0.18 -0.04 7.15 6.68 1klfB1 TYR 195 HE2 -0.07 0.02 -0.14 -0.04 6.85 6.61 1klfB1 TYR 196 H -0.36 0.45 0.30 -0.55 8.29 8.14 1klfB1 TYR 196 HA -0.25 0.23 0.59 -0.75 4.56 4.38 1klfB1 TYR 196 HB2 -0.07 -0.12 0.01 -0.04 3.06 2.84 1klfB1 TYR 196 HB3 -0.12 0.02 -0.31 -0.04 2.98 2.53 1klfB1 TYR 196 HD2 -0.02 0.08 -0.40 -0.04 7.15 6.76 1klfB1 TYR 196 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 1klfB1 LEU 197 H 0.16 0.20 0.19 -0.55 8.37 8.37 1klfB1 LEU 197 HA 0.07 0.41 0.93 -0.75 4.35 5.00 1klfB1 LEU 197 HB2 0.24 0.03 -0.03 -0.04 1.64 1.84 1klfB1 LEU 197 HB3 0.06 -0.00 0.05 -0.04 1.64 1.70 1klfB1 LEU 197 HG 0.12 -0.03 -0.08 -0.04 1.64 1.60 1klfB1 LEU 197 HD13 0.09 0.05 -0.07 -0.04 0.93 0.96 1klfB1 LEU 197 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1klfB1 SER 198 H 0.07 0.43 0.35 -0.55 8.46 8.76 1klfB1 SER 198 HA 0.23 0.11 0.77 -0.75 4.49 4.84 1klfB1 SER 198 HB2 0.16 0.01 0.01 -0.04 3.95 4.08 1klfB1 SER 198 HB3 0.30 0.07 -0.27 -0.04 3.93 3.99 1klfB1 GLY 199 H 0.22 0.29 0.19 -0.55 8.43 8.58 1klfB1 GLY 199 HA2 0.15 0.02 0.38 -0.51 4.01 4.06 1klfB1 GLY 199 HA3 0.32 0.19 0.64 -0.51 4.01 4.65 1klfB1 THR 200 H 0.15 0.16 0.18 -0.55 8.28 8.22 1klfB1 THR 200 HA 0.04 0.05 0.54 -0.75 4.39 4.27 1klfB1 THR 200 HB 0.08 0.00 0.15 -0.04 4.32 4.51 1klfB1 THR 200 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1klfB1 THR 201 H -0.05 0.16 0.26 -0.55 8.28 8.11 1klfB1 THR 201 HA -0.23 0.21 0.91 -0.75 4.39 4.52 1klfB1 THR 201 HB -0.14 0.05 0.12 -0.04 4.32 4.31 1klfB1 THR 201 HG23 -0.13 -0.08 -0.05 -0.04 1.22 0.93 1klfB1 ALA 202 H -0.11 0.53 0.28 -0.55 8.40 8.55 1klfB1 ALA 202 HA -0.03 0.24 1.04 -0.75 4.34 4.84 1klfB1 ALA 202 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1klfB1 ASP 203 H -0.08 0.08 0.05 -0.55 8.40 7.90 1klfB1 ASP 203 HA -0.03 0.31 0.94 -0.75 4.63 5.10 1klfB1 ASP 203 HB2 -0.03 -0.04 0.11 -0.04 2.71 2.70 1klfB1 ASP 203 HB3 -0.03 0.24 -0.12 -0.04 2.70 2.76 1klfB1 ALA 204 H -0.03 0.25 0.17 -0.55 8.40 8.25 1klfB1 ALA 204 HA -0.03 0.14 0.45 -0.75 4.34 4.15 1klfB1 ALA 204 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1klfB1 GLY 205 H -0.03 0.04 -0.21 -0.55 8.43 7.68 1klfB1 GLY 205 HA2 -0.03 0.19 0.51 -0.51 4.01 4.16 1klfB1 GLY 205 HA3 -0.03 0.02 0.24 -0.51 4.01 3.73 1klfB1 ASN 206 H -0.07 0.27 -0.77 -0.55 8.53 7.41 1klfB1 ASN 206 HA -0.13 -0.03 0.28 -0.75 4.76 4.12 1klfB1 ASN 206 HB2 -0.07 0.06 -0.11 -0.04 2.88 2.73 1klfB1 ASN 206 HB3 -0.07 0.18 -0.17 -0.04 2.79 2.69 1klfB1 ASN 206 HD21 -0.06 -0.07 0.02 -0.04 7.03 6.89 1klfB1 ASN 206 HD22 -0.06 0.19 0.05 -0.04 7.74 7.87 1klfB1 SER 207 H -0.11 -0.05 -0.33 -0.55 8.46 7.42 1klfB1 SER 207 HA -0.21 0.17 1.02 -0.75 4.49 4.71 1klfB1 SER 207 HB2 0.00 0.06 -0.08 -0.04 3.95 3.89 1klfB1 SER 207 HB3 -0.04 0.16 -0.23 -0.04 3.93 3.78 1klfB1 ILE 208 H -0.20 -0.05 -0.06 -0.55 8.25 7.39 1klfB1 ILE 208 HA 0.00 0.30 0.72 -0.75 4.18 4.46 1klfB1 ILE 208 HB -0.05 -0.19 -0.03 -0.04 1.89 1.59 1klfB1 ILE 208 HG12 0.02 0.12 -0.27 -0.04 1.49 1.31 1klfB1 ILE 208 HG13 -0.03 -0.21 -0.43 -0.04 1.21 0.49 1klfB1 ILE 208 HG23 0.04 0.05 -0.47 -0.04 0.93 0.50 1klfB1 ILE 208 HD13 0.00 0.02 -0.20 -0.04 0.88 0.66 1klfB1 PHE 209 H 0.23 0.75 0.16 -0.55 8.34 8.93 1klfB1 PHE 209 HA 0.02 0.07 0.64 -0.75 4.62 4.60 1klfB1 PHE 209 HB2 0.01 0.06 0.13 -0.04 3.15 3.31 1klfB1 PHE 209 HB3 0.02 0.03 -0.02 -0.04 3.06 3.05 1klfB1 PHE 209 HD2 0.01 0.10 -0.10 -0.04 7.28 7.26 1klfB1 PHE 209 HE2 0.02 0.01 -0.25 -0.04 7.38 7.12 1klfB1 PHE 209 HZ 0.03 -0.06 -0.18 -0.04 7.32 7.06 1klfB1 THR 210 H 0.05 0.34 0.23 -0.55 8.28 8.35 1klfB1 THR 210 HA 0.05 -0.01 0.30 -0.75 4.39 3.97 1klfB1 THR 210 HB 0.07 -0.00 -0.02 -0.04 4.32 4.32 1klfB1 THR 210 HG23 0.04 -0.02 -0.29 -0.04 1.22 0.91 1klfB1 ASN 211 H 0.05 0.08 0.11 -0.55 8.53 8.23 1klfB1 ASN 211 HA 0.08 0.17 0.61 -0.75 4.76 4.87 1klfB1 ASN 211 HB2 0.07 -0.03 0.03 -0.04 2.88 2.91 1klfB1 ASN 211 HB3 0.04 -0.04 0.11 -0.04 2.79 2.86 1klfB1 ASN 211 HD21 0.03 0.32 0.13 -0.04 7.03 7.47 1klfB1 ASN 211 HD22 0.03 0.13 -0.14 -0.04 7.74 7.72 1klfB1 THR 212 H 0.06 0.97 0.43 -0.55 8.28 9.19 1klfB1 THR 212 HA 0.04 0.13 0.89 -0.75 4.39 4.70 1klfB1 THR 212 HB 0.05 -0.03 0.13 -0.04 4.32 4.43 1klfB1 THR 212 HG23 0.04 -0.03 -0.16 -0.04 1.22 1.03 1klfB1 ALA 213 H 0.04 0.40 0.09 -0.55 8.40 8.38 1klfB1 ALA 213 HA 0.05 0.01 0.36 -0.75 4.34 4.01 1klfB1 ALA 213 HB3 0.06 0.05 -0.22 -0.04 1.41 1.26 1klfB1 SER 214 H 0.08 0.06 0.06 -0.55 8.46 8.11 1klfB1 SER 214 HA 0.05 0.24 0.83 -0.75 4.49 4.86 1klfB1 SER 214 HB2 0.05 0.01 0.04 -0.04 3.95 4.01 1klfB1 SER 214 HB3 0.08 -0.08 0.14 -0.04 3.93 4.04 1klfB1 PHE 215 H 0.21 0.04 0.05 -0.55 8.34 8.08 1klfB1 PHE 215 HA 0.01 -0.01 0.31 -0.75 4.62 4.17 1klfB1 PHE 215 HB2 0.01 -0.01 0.12 -0.04 3.15 3.24 1klfB1 PHE 215 HB3 0.02 -0.03 0.11 -0.04 3.06 3.12 1klfB1 PHE 215 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.21 1klfB1 PHE 215 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1klfB1 PHE 215 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26 1klfB1 SER 216 H 0.13 0.04 0.21 -0.55 8.46 8.29 1klfB1 SER 216 HA -0.04 0.05 0.42 -0.75 4.49 4.16 1klfB1 SER 216 HB2 -0.12 -0.05 0.06 -0.04 3.95 3.80 1klfB1 SER 216 HB3 -0.56 -0.05 0.04 -0.04 3.93 3.32 1klfB1 PRO 217 HA -0.04 0.14 0.29 -0.51 4.44 4.33 1klfB1 PRO 217 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.18 1klfB1 PRO 217 HB3 0.01 0.15 0.03 -0.04 2.02 2.16 1klfB1 PRO 217 HG2 -0.02 -0.04 0.14 -0.04 2.03 2.07 1klfB1 PRO 217 HG3 -0.00 0.00 0.10 -0.04 2.03 2.10 1klfB1 PRO 217 HD2 -0.02 -0.03 0.19 -0.04 3.68 3.78 1klfB1 PRO 217 HD3 0.01 0.34 0.16 -0.04 3.65 4.12 1klfB1 ALA 218 H -0.07 0.37 0.13 -0.55 8.40 8.28 1klfB1 ALA 218 HA -0.09 0.31 -0.09 -0.75 4.34 3.72 1klfB1 ALA 218 HB3 -0.06 -0.03 -0.29 -0.04 1.41 0.99 1klfB1 GLN 219 H -0.05 0.17 0.37 -0.55 8.47 8.41 1klfB1 GLN 219 HA -0.02 -0.02 0.38 -0.75 4.36 3.96 1klfB1 GLN 219 HB2 -0.03 0.09 0.17 -0.04 2.15 2.35 1klfB1 GLN 219 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.02 1klfB1 GLN 219 HG2 -0.02 0.06 -0.08 -0.04 2.40 2.31 1klfB1 GLN 219 HG3 -0.01 -0.06 0.12 -0.04 2.39 2.39 1klfB1 GLN 219 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1klfB1 GLN 219 HE22 -0.01 -0.06 0.04 -0.04 7.69 7.62 1klfB1 GLY 220 H -0.01 0.09 0.16 -0.55 8.43 8.12 1klfB1 GLY 220 HA2 -0.01 -0.17 0.34 -0.51 4.01 3.67 1klfB1 GLY 220 HA3 -0.04 0.25 0.52 -0.51 4.01 4.22 1klfB1 VAL 221 H 0.02 0.18 -0.26 -0.55 8.24 7.63 1klfB1 VAL 221 HA 0.10 0.24 1.01 -0.75 4.13 4.73 1klfB1 VAL 221 HB 0.15 -0.09 0.16 -0.04 2.12 2.30 1klfB1 VAL 221 HG13 0.33 0.06 0.04 -0.04 0.97 1.36 1klfB1 VAL 221 HG23 -0.04 0.03 -0.17 -0.04 0.95 0.73 1klfB1 GLY 222 H 0.22 0.10 0.08 -0.55 8.43 8.28 1klfB1 GLY 222 HA2 0.12 -0.02 0.28 -0.51 4.01 3.88 1klfB1 GLY 222 HA3 0.10 0.16 0.68 -0.51 4.01 4.44 1klfB1 VAL 223 H 0.13 0.40 0.10 -0.55 8.24 8.32 1klfB1 VAL 223 HA 0.02 0.31 0.85 -0.75 4.13 4.55 1klfB1 VAL 223 HB 0.08 -0.03 0.05 -0.04 2.12 2.18 1klfB1 VAL 223 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 1klfB1 VAL 223 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.72 1klfB1 GLN 224 H 0.02 1.10 0.43 -0.55 8.47 9.47 1klfB1 GLN 224 HA 0.19 0.13 0.98 -0.75 4.36 4.91 1klfB1 GLN 224 HB2 0.07 -0.08 -0.17 -0.04 2.15 1.92 1klfB1 GLN 224 HB3 0.05 0.00 -0.09 -0.04 2.02 1.94 1klfB1 GLN 224 HG2 0.06 0.05 -0.12 -0.04 2.40 2.35 1klfB1 GLN 224 HG3 0.06 0.47 0.13 -0.04 2.39 3.01 1klfB1 GLN 224 HE21 0.03 -0.03 -0.13 -0.04 6.97 6.80 1klfB1 GLN 224 HE22 0.03 0.03 -0.22 -0.04 7.69 7.50 1klfB1 LEU 225 H 0.16 0.22 0.20 -0.55 8.37 8.41 1klfB1 LEU 225 HA 0.02 0.33 1.13 -0.75 4.35 5.07 1klfB1 LEU 225 HB2 0.08 0.02 0.08 -0.04 1.64 1.77 1klfB1 LEU 225 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 1klfB1 LEU 225 HG -0.03 -0.02 -0.12 -0.04 1.64 1.43 1klfB1 LEU 225 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.68 1klfB1 LEU 225 HD23 -0.04 0.01 -0.26 -0.04 0.89 0.56 1klfB1 THR 226 H 0.02 0.55 0.39 -0.55 8.28 8.69 1klfB1 THR 226 HA 0.04 0.31 0.88 -0.75 4.39 4.86 1klfB1 THR 226 HB 0.02 0.02 -0.35 -0.04 4.32 3.97 1klfB1 THR 226 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 1klfB1 ARG 227 H 0.03 0.83 0.13 -0.55 8.46 8.91 1klfB1 ARG 227 HA 0.03 0.53 1.00 -0.75 4.34 5.15 1klfB1 ARG 227 HB2 0.07 0.14 0.07 -0.04 1.90 2.13 1klfB1 ARG 227 HB3 0.10 -0.06 -0.10 -0.04 1.80 1.69 1klfB1 ARG 227 HG2 0.05 0.12 -0.00 -0.04 1.67 1.79 1klfB1 ARG 227 HG3 0.04 -0.07 0.13 -0.04 1.67 1.74 1klfB1 ARG 227 HD2 0.12 0.04 -0.04 -0.04 3.22 3.30 1klfB1 ARG 227 HD3 0.06 -0.02 -0.08 -0.04 3.22 3.14 1klfB1 ASN 228 H 0.02 0.34 0.09 -0.55 8.53 8.43 1klfB1 ASN 228 HA 0.01 0.00 0.31 -0.75 4.76 4.33 1klfB1 ASN 228 HB2 0.02 0.15 -0.08 -0.04 2.88 2.93 1klfB1 ASN 228 HB3 0.01 -0.03 0.24 -0.04 2.79 2.97 1klfB1 ASN 228 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 1klfB1 ASN 228 HD22 0.01 -0.01 0.02 -0.04 7.74 7.73 1klfB1 GLY 229 H 0.01 0.08 -0.29 -0.55 8.43 7.69 1klfB1 GLY 229 HA2 0.01 -0.01 0.23 -0.51 4.01 3.74 1klfB1 GLY 229 HA3 0.01 0.15 0.49 -0.51 4.01 4.15 1klfB1 THR 230 H 0.02 0.53 -0.58 -0.55 8.28 7.69 1klfB1 THR 230 HA 0.01 0.06 0.65 -0.75 4.39 4.36 1klfB1 THR 230 HB 0.02 0.12 0.13 -0.04 4.32 4.55 1klfB1 THR 230 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 1klfB1 ILE 231 H 0.01 0.10 0.18 -0.55 8.25 7.99 1klfB1 ILE 231 HA 0.03 0.15 0.55 -0.75 4.18 4.16 1klfB1 ILE 231 HB 0.01 -0.04 0.10 -0.04 1.89 1.91 1klfB1 ILE 231 HG12 0.02 0.05 -0.09 -0.04 1.49 1.43 1klfB1 ILE 231 HG13 0.01 0.02 0.01 -0.04 1.21 1.21 1klfB1 ILE 231 HG23 0.02 0.00 -0.23 -0.04 0.93 0.69 1klfB1 ILE 231 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1klfB1 ILE 232 H 0.06 0.54 0.23 -0.55 8.25 8.53 1klfB1 ILE 232 HA 0.02 0.23 0.95 -0.75 4.18 4.63 1klfB1 ILE 232 HB 0.10 -0.05 0.10 -0.04 1.89 1.99 1klfB1 ILE 232 HG12 0.03 0.05 -0.17 -0.04 1.49 1.36 1klfB1 ILE 232 HG13 0.05 0.04 -0.30 -0.04 1.21 0.96 1klfB1 ILE 232 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 1klfB1 ILE 232 HD13 0.15 -0.03 -0.25 -0.04 0.88 0.71 1klfB1 PRO 233 HA 0.01 0.01 0.67 -0.51 4.44 4.62 1klfB1 PRO 233 HB2 -0.03 0.15 -0.05 -0.04 2.28 2.31 1klfB1 PRO 233 HB3 -0.03 0.02 -0.05 -0.04 2.02 1.93 1klfB1 PRO 233 HG2 -0.02 -0.00 0.02 -0.04 2.03 1.98 1klfB1 PRO 233 HG3 -0.02 0.00 0.01 -0.04 2.03 1.98 1klfB1 PRO 233 HD2 -0.00 0.16 0.19 -0.04 3.68 3.99 1klfB1 PRO 233 HD3 0.00 0.07 -0.23 -0.04 3.65 3.45 1klfB1 ALA 234 H -0.04 0.38 0.29 -0.55 8.40 8.48 1klfB1 ALA 234 HA 0.23 -0.11 0.32 -0.75 4.34 4.03 1klfB1 ALA 234 HB3 0.06 -0.02 0.04 -0.04 1.41 1.46 1klfB1 ASN 235 H 0.12 0.59 0.34 -0.55 8.53 9.03 1klfB1 ASN 235 HA -0.28 -0.05 0.33 -0.75 4.76 4.01 1klfB1 ASN 235 HB2 -0.09 0.21 0.05 -0.04 2.88 3.01 1klfB1 ASN 235 HB3 -0.22 -0.06 0.19 -0.04 2.79 2.66 1klfB1 ASN 235 HD21 -0.05 -0.08 0.02 -0.04 7.03 6.88 1klfB1 ASN 235 HD22 -0.54 -0.01 0.03 -0.04 7.74 7.17 1klfB1 ASN 236 H -0.00 0.15 -0.06 -0.55 8.53 8.08 1klfB1 ASN 236 HA -0.06 0.09 0.75 -0.75 4.76 4.78 1klfB1 ASN 236 HB2 -0.04 0.04 -0.10 -0.04 2.88 2.74 1klfB1 ASN 236 HB3 -0.03 0.16 0.13 -0.04 2.79 3.01 1klfB1 ASN 236 HD21 -0.05 -0.02 -0.05 -0.04 7.03 6.86 1klfB1 ASN 236 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.66 1klfB1 THR 237 H -0.06 0.13 0.02 -0.55 8.28 7.82 1klfB1 THR 237 HA -0.06 0.24 0.51 -0.75 4.39 4.33 1klfB1 THR 237 HB -0.03 -0.03 0.06 -0.04 4.32 4.29 1klfB1 THR 237 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.94 1klfB1 VAL 238 H -0.46 0.93 0.52 -0.55 8.24 8.68 1klfB1 VAL 238 HA -0.16 0.14 0.88 -0.75 4.13 4.23 1klfB1 VAL 238 HB -1.39 -0.07 0.17 -0.04 2.12 0.79 1klfB1 VAL 238 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.75 1klfB1 VAL 238 HG23 -0.26 0.05 -0.02 -0.04 0.95 0.68 1klfB1 SER 239 H -0.04 0.21 0.16 -0.55 8.46 8.24 1klfB1 SER 239 HA 0.01 0.07 0.83 -0.75 4.49 4.64 1klfB1 SER 239 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1klfB1 SER 239 HB3 -0.00 0.02 0.20 -0.04 3.93 4.11 1klfB1 LEU 240 H 0.07 0.45 0.35 -0.55 8.37 8.70 1klfB1 LEU 240 HA 0.08 0.13 0.54 -0.75 4.35 4.35 1klfB1 LEU 240 HB2 0.09 0.07 -0.07 -0.04 1.64 1.68 1klfB1 LEU 240 HB3 0.07 -0.02 -0.06 -0.04 1.64 1.59 1klfB1 LEU 240 HG 0.27 0.01 -0.17 -0.04 1.64 1.72 1klfB1 LEU 240 HD13 0.16 -0.02 -0.18 -0.04 0.93 0.85 1klfB1 LEU 240 HD23 0.09 0.01 -0.10 -0.04 0.89 0.84 1klfB1 GLY 241 H 0.03 0.06 -0.10 -0.55 8.43 7.87 1klfB1 GLY 241 HA2 0.02 -0.02 0.28 -0.51 4.01 3.77 1klfB1 GLY 241 HA3 0.02 0.12 0.54 -0.51 4.01 4.18 1klfB1 ALA 242 H 0.02 0.13 0.15 -0.55 8.40 8.16 1klfB1 ALA 242 HA 0.01 0.14 0.54 -0.75 4.34 4.27 1klfB1 ALA 242 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 1klfB1 VAL 243 H 0.01 0.61 0.29 -0.55 8.24 8.60 1klfB1 VAL 243 HA 0.02 0.18 0.90 -0.75 4.13 4.48 1klfB1 VAL 243 HB -0.02 -0.00 0.07 -0.04 2.12 2.13 1klfB1 VAL 243 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 1klfB1 VAL 243 HG23 0.01 0.02 -0.23 -0.04 0.95 0.71 1klfB1 GLY 244 H 0.03 0.23 0.07 -0.55 8.43 8.21 1klfB1 GLY 244 HA2 0.03 0.25 0.86 -0.51 4.01 4.65 1klfB1 GLY 244 HA3 0.03 -0.07 0.36 -0.51 4.01 3.81 1klfB1 THR 245 H 0.03 0.10 0.13 -0.55 8.28 7.99 1klfB1 THR 245 HA 0.08 0.13 0.34 -0.75 4.39 4.18 1klfB1 THR 245 HB -0.01 -0.01 0.04 -0.04 4.32 4.30 1klfB1 THR 245 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 1klfB1 SER 246 H 0.02 0.01 -0.16 -0.55 8.46 7.78 1klfB1 SER 246 HA -0.02 0.08 0.69 -0.75 4.49 4.49 1klfB1 SER 246 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 1klfB1 SER 246 HB3 -0.00 0.06 0.05 -0.04 3.93 3.99 1klfB1 ALA 247 H -0.01 0.08 0.11 -0.55 8.40 8.03 1klfB1 ALA 247 HA 0.11 0.24 0.25 -0.75 4.34 4.19 1klfB1 ALA 247 HB3 0.04 -0.03 -0.03 -0.04 1.41 1.35 1klfB1 VAL 248 H 0.03 0.33 0.35 -0.55 8.24 8.40 1klfB1 VAL 248 HA 0.02 0.16 0.99 -0.75 4.13 4.54 1klfB1 VAL 248 HB 0.02 -0.03 0.18 -0.04 2.12 2.25 1klfB1 VAL 248 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 1klfB1 VAL 248 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 1klfB1 SER 249 H 0.01 0.18 0.14 -0.55 8.46 8.24 1klfB1 SER 249 HA -0.00 0.19 0.76 -0.75 4.49 4.68 1klfB1 SER 249 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1klfB1 SER 249 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 1klfB1 LEU 250 H -0.03 0.62 0.39 -0.55 8.37 8.81 1klfB1 LEU 250 HA -0.02 0.12 0.46 -0.75 4.35 4.16 1klfB1 LEU 250 HB2 -0.11 -0.04 0.04 -0.04 1.64 1.48 1klfB1 LEU 250 HB3 -0.21 0.00 0.01 -0.04 1.64 1.41 1klfB1 LEU 250 HG -0.07 0.11 -0.05 -0.04 1.64 1.59 1klfB1 LEU 250 HD13 -0.67 -0.01 -0.12 -0.04 0.93 0.09 1klfB1 LEU 250 HD23 -0.08 -0.00 -0.16 -0.04 0.89 0.61 1klfB1 GLY 251 H -0.01 -0.02 -0.20 -0.55 8.43 7.65 1klfB1 GLY 251 HA2 0.00 -0.01 0.28 -0.51 4.01 3.77 1klfB1 GLY 251 HA3 0.01 0.08 0.37 -0.51 4.01 3.97 1klfB1 LEU 252 H -0.01 0.09 0.07 -0.55 8.37 7.97 1klfB1 LEU 252 HA 0.01 0.46 0.90 -0.75 4.35 4.97 1klfB1 LEU 252 HB2 -0.03 0.04 0.09 -0.04 1.64 1.70 1klfB1 LEU 252 HB3 -0.02 -0.00 -0.03 -0.04 1.64 1.55 1klfB1 LEU 252 HG -0.06 -0.10 -0.20 -0.04 1.64 1.24 1klfB1 LEU 252 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.69 1klfB1 LEU 252 HD23 0.05 0.03 -0.19 -0.04 0.89 0.74 1klfB1 THR 253 H 0.00 0.53 0.40 -0.55 8.28 8.66 1klfB1 THR 253 HA -0.02 0.08 0.98 -0.75 4.39 4.67 1klfB1 THR 253 HB -0.00 -0.09 0.01 -0.04 4.32 4.20 1klfB1 THR 253 HG23 -0.02 0.08 -0.34 -0.04 1.22 0.90 1klfB1 ALA 254 H -0.05 0.37 0.15 -0.55 8.40 8.33 1klfB1 ALA 254 HA -0.05 0.10 0.74 -0.75 4.34 4.38 1klfB1 ALA 254 HB3 -0.11 -0.03 0.02 -0.04 1.41 1.26 1klfB1 ASN 255 H -0.06 0.66 0.41 -0.55 8.53 8.99 1klfB1 ASN 255 HA -0.09 0.21 0.97 -0.75 4.76 5.09 1klfB1 ASN 255 HB2 0.00 -0.03 -0.03 -0.04 2.88 2.78 1klfB1 ASN 255 HB3 0.00 0.09 -0.02 -0.04 2.79 2.83 1klfB1 ASN 255 HD21 -0.01 -0.09 -0.18 -0.04 7.03 6.71 1klfB1 ASN 255 HD22 -0.01 0.06 -0.07 -0.04 7.74 7.69 1klfB1 TYR 256 H 0.06 0.32 0.15 -0.55 8.29 8.27 1klfB1 TYR 256 HA 0.03 0.15 0.84 -0.75 4.56 4.83 1klfB1 TYR 256 HB2 -0.19 0.09 0.16 -0.04 3.06 3.08 1klfB1 TYR 256 HB3 0.04 -0.08 0.05 -0.04 2.98 2.94 1klfB1 TYR 256 HD2 -0.03 0.03 -0.13 -0.04 7.15 6.98 1klfB1 TYR 256 HE2 0.01 0.20 -0.20 -0.04 6.85 6.82 1klfB1 ALA 257 H 0.17 0.71 0.21 -0.55 8.40 8.95 1klfB1 ALA 257 HA 0.09 0.12 0.69 -0.75 4.34 4.48 1klfB1 ALA 257 HB3 0.06 -0.02 -0.18 -0.04 1.41 1.23 1klfB1 ARG 258 H 0.08 0.11 0.07 -0.55 8.46 8.17 1klfB1 ARG 258 HA 0.09 0.24 0.92 -0.75 4.34 4.84 1klfB1 ARG 258 HB2 0.06 -0.06 0.07 -0.04 1.90 1.92 1klfB1 ARG 258 HB3 0.04 0.09 -0.12 -0.04 1.80 1.77 1klfB1 ARG 258 HG2 0.12 0.05 -0.10 -0.04 1.67 1.69 1klfB1 ARG 258 HG3 0.16 -0.06 -0.14 -0.04 1.67 1.59 1klfB1 ARG 258 HD2 0.12 -0.04 -0.05 -0.04 3.22 3.20 1klfB1 ARG 258 HD3 0.07 -0.04 -0.03 -0.04 3.22 3.18 1klfB1 THR 259 H 0.04 0.44 0.08 -0.55 8.28 8.28 1klfB1 THR 259 HA 0.01 0.06 0.61 -0.75 4.39 4.32 1klfB1 THR 259 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 1klfB1 THR 259 HG23 0.02 0.08 -0.07 -0.04 1.22 1.21 1klfB1 GLY 260 H 0.00 0.01 0.08 -0.55 8.43 7.98 1klfB1 GLY 260 HA2 -0.00 0.09 0.45 -0.51 4.01 4.04 1klfB1 GLY 260 HA3 -0.01 -0.10 0.41 -0.51 4.01 3.80 1klfB1 GLY 261 H -0.01 0.04 0.04 -0.55 8.43 7.95 1klfB1 GLY 261 HA2 -0.01 0.28 0.89 -0.51 4.01 4.66 1klfB1 GLY 261 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.76 1klfB1 GLN 262 H -0.02 0.06 0.13 -0.55 8.47 8.08 1klfB1 GLN 262 HA -0.04 0.06 0.50 -0.75 4.36 4.12 1klfB1 GLN 262 HB2 -0.03 -0.05 0.14 -0.04 2.15 2.17 1klfB1 GLN 262 HB3 -0.04 -0.03 0.10 -0.04 2.02 2.02 1klfB1 GLN 262 HG2 -0.04 -0.04 -0.01 -0.04 2.40 2.27 1klfB1 GLN 262 HG3 -0.05 0.24 -0.06 -0.04 2.39 2.47 1klfB1 GLN 262 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.90 1klfB1 GLN 262 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 1klfB1 VAL 263 H -0.09 0.09 0.22 -0.55 8.24 7.90 1klfB1 VAL 263 HA -0.12 0.16 0.60 -0.75 4.13 4.01 1klfB1 VAL 263 HB -0.27 -0.08 0.04 -0.04 2.12 1.77 1klfB1 VAL 263 HG13 -0.55 0.00 -0.16 -0.04 0.97 0.23 1klfB1 VAL 263 HG23 -0.16 0.04 -0.06 -0.04 0.95 0.74 1klfB1 THR 264 H -0.14 0.64 0.18 -0.55 8.28 8.42 1klfB1 THR 264 HA -0.11 0.06 0.87 -0.75 4.39 4.46 1klfB1 THR 264 HB -0.07 -0.06 0.08 -0.04 4.32 4.23 1klfB1 THR 264 HG23 -0.06 0.04 -0.01 -0.04 1.22 1.14 1klfB1 ALA 265 H -0.09 0.06 0.12 -0.55 8.40 7.95 1klfB1 ALA 265 HA -0.11 0.07 0.40 -0.75 4.34 3.94 1klfB1 ALA 265 HB3 -0.08 -0.01 0.10 -0.04 1.41 1.38 1klfB1 GLY 266 H -0.11 0.12 0.24 -0.55 8.43 8.13 1klfB1 GLY 266 HA2 -0.30 -0.06 0.36 -0.51 4.01 3.50 1klfB1 GLY 266 HA3 -0.18 0.37 0.88 -0.51 4.01 4.56 1klfB1 ASN 267 H -0.27 0.71 0.34 -0.55 8.53 8.77 1klfB1 ASN 267 HA -0.02 0.12 0.74 -0.75 4.76 4.84 1klfB1 ASN 267 HB2 -0.04 0.24 0.04 -0.04 2.88 3.08 1klfB1 ASN 267 HB3 0.06 -0.07 -0.09 -0.04 2.79 2.65 1klfB1 ASN 267 HD21 0.53 -0.02 -0.01 -0.04 7.03 7.49 1klfB1 ASN 267 HD22 0.33 -0.08 -0.01 -0.04 7.74 7.94 1klfB1 VAL 268 H 0.08 0.23 0.07 -0.55 8.24 8.07 1klfB1 VAL 268 HA 0.07 0.13 0.75 -0.75 4.13 4.33 1klfB1 VAL 268 HB 0.27 0.03 0.11 -0.04 2.12 2.49 1klfB1 VAL 268 HG13 0.21 -0.01 -0.15 -0.04 0.97 0.98 1klfB1 VAL 268 HG23 0.09 0.05 -0.18 -0.04 0.95 0.86 1klfB1 GLN 269 H 0.06 0.18 -0.08 -0.55 8.47 8.09 1klfB1 GLN 269 HA 0.05 0.18 0.92 -0.75 4.36 4.76 1klfB1 GLN 269 HB2 0.05 0.07 0.10 -0.04 2.15 2.34 1klfB1 GLN 269 HB3 0.04 0.01 0.09 -0.04 2.02 2.13 1klfB1 GLN 269 HG2 0.05 0.04 0.02 -0.04 2.40 2.47 1klfB1 GLN 269 HG3 0.07 -0.07 -0.35 -0.04 2.39 2.00 1klfB1 GLN 269 HE21 0.10 -0.06 -0.01 -0.04 6.97 6.95 1klfB1 GLN 269 HE22 0.10 0.01 -0.09 -0.04 7.69 7.67 1klfB1 SER 270 H 0.02 0.24 0.20 -0.55 8.46 8.38 1klfB1 SER 270 HA 0.04 0.07 0.62 -0.75 4.49 4.46 1klfB1 SER 270 HB2 0.07 0.12 -0.19 -0.04 3.95 3.91 1klfB1 SER 270 HB3 0.02 -0.05 -0.11 -0.04 3.93 3.75 1klfB1 ILE 271 H 0.02 0.25 0.17 -0.55 8.25 8.14 1klfB1 ILE 271 HA -0.03 0.14 0.92 -0.75 4.18 4.46 1klfB1 ILE 271 HB -0.00 0.03 -0.02 -0.04 1.89 1.86 1klfB1 ILE 271 HG12 0.03 -0.07 0.14 -0.04 1.49 1.55 1klfB1 ILE 271 HG13 0.03 -0.00 0.15 -0.04 1.21 1.35 1klfB1 ILE 271 HG23 0.00 0.00 -0.08 -0.04 0.93 0.82 1klfB1 ILE 271 HD13 0.02 0.00 -0.02 -0.04 0.88 0.85 1klfB1 ILE 272 H -0.10 0.23 0.16 -0.55 8.25 7.98 1klfB1 ILE 272 HA -0.22 0.23 1.03 -0.75 4.18 4.46 1klfB1 ILE 272 HB -0.25 -0.02 -0.02 -0.04 1.89 1.57 1klfB1 ILE 272 HG12 -0.93 0.07 -0.18 -0.04 1.49 0.40 1klfB1 ILE 272 HG13 -0.26 -0.11 -0.46 -0.04 1.21 0.34 1klfB1 ILE 272 HG23 -0.57 0.03 -0.13 -0.04 0.93 0.21 1klfB1 ILE 272 HD13 -0.42 0.01 -0.15 -0.04 0.88 0.28 1klfB1 GLY 273 H -0.08 0.66 0.37 -0.55 8.43 8.83 1klfB1 GLY 273 HA2 -0.03 0.15 0.90 -0.51 4.01 4.52 1klfB1 GLY 273 HA3 -0.00 0.02 0.34 -0.51 4.01 3.85 1klfB1 VAL 274 H -0.03 0.24 0.15 -0.55 8.24 8.06 1klfB1 VAL 274 HA -0.09 0.21 0.90 -0.75 4.13 4.40 1klfB1 VAL 274 HB -0.01 -0.01 0.11 -0.04 2.12 2.16 1klfB1 VAL 274 HG13 -0.31 -0.00 -0.15 -0.04 0.97 0.46 1klfB1 VAL 274 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.70 1klfB1 THR 275 H -0.33 0.74 0.23 -0.55 8.28 8.36 1klfB1 THR 275 HA -0.11 0.16 1.00 -0.75 4.39 4.68 1klfB1 THR 275 HB -1.38 0.03 0.12 -0.04 4.32 3.05 1klfB1 THR 275 HG23 -0.25 -0.00 -0.25 -0.04 1.22 0.68 1klfB1 PHE 276 H 0.20 0.19 0.13 -0.55 8.34 8.31 1klfB1 PHE 276 HA -0.06 0.22 0.83 -0.75 4.62 4.85 1klfB1 PHE 276 HB2 -0.01 -0.03 0.14 -0.04 3.15 3.21 1klfB1 PHE 276 HB3 -0.25 0.02 -0.04 -0.04 3.06 2.75 1klfB1 PHE 276 HD2 -0.10 0.03 -0.07 -0.04 7.28 7.09 1klfB1 PHE 276 HE2 -0.16 0.02 -0.14 -0.04 7.38 7.06 1klfB1 PHE 276 HZ -0.24 0.01 -0.17 -0.04 7.32 6.88 1klfB1 VAL 277 H -0.03 0.81 0.37 -0.55 8.24 8.84 1klfB1 VAL 277 HA 0.13 0.12 0.86 -0.75 4.13 4.49 1klfB1 VAL 277 HB 0.04 -0.07 0.01 -0.04 2.12 2.06 1klfB1 VAL 277 HG13 0.10 0.02 -0.15 -0.04 0.97 0.90 1klfB1 VAL 277 HG23 0.07 0.02 -0.17 -0.04 0.95 0.83 1klfB1 TYR 278 H 0.34 0.17 0.17 -0.55 8.29 8.41 1klfB1 TYR 278 HA 0.05 0.18 0.82 -0.75 4.56 4.86 1klfB1 TYR 278 HB2 0.03 0.00 0.12 -0.04 3.06 3.17 1klfB1 TYR 278 HB3 0.02 -0.00 -0.03 -0.04 2.98 2.92 1klfB1 TYR 278 HD2 0.02 0.05 0.00 -0.04 7.15 7.18 1klfB1 TYR 278 HE2 -0.01 0.00 0.03 -0.04 6.85 6.84 1klfB1 GLN 279 H 0.08 0.33 0.14 -0.55 8.47 8.47 1klfB1 GLN 279 HA 0.07 0.14 0.34 -0.75 4.36 4.15 1klfB1 GLN 279 HB2 0.03 0.06 0.04 -0.04 2.15 2.24 1klfB1 GLN 279 HB3 0.05 -0.01 0.15 -0.04 2.02 2.17 1klfB1 GLN 279 HG2 0.04 0.00 0.05 -0.04 2.40 2.46 1klfB1 GLN 279 HG3 0.03 0.01 0.02 -0.04 2.39 2.41 1klfB1 GLN 279 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1klfB1 GLN 279 HE22 0.02 0.01 0.00 -0.04 7.69 7.69