============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 14 1.040 43.956 18.091 68.067 -99.200 -91.000 TRP6 14 1.020 41.902 19.111 67.480 -99.200 -91.000 HIS 20 0.900 40.289 24.032 77.911 -99.200 -91.000 TYR 24 0.840 39.163 24.263 73.249 -99.200 -91.000 PHE 33 1.000 24.149 20.185 67.208 -99.200 -91.000 PHE 36 1.000 26.099 27.885 60.205 -99.200 -91.000 TYR 42 0.840 21.866 15.280 59.496 -99.200 -91.000 PHE 43 1.000 23.779 15.627 65.842 -99.200 -91.000 HIS 45 0.900 20.088 10.747 68.524 -99.200 -91.000 PHE 46 1.000 23.111 13.149 70.454 -99.200 -91.000 HIS 50 0.900 25.063 26.630 78.108 -99.200 -91.000 HIS 58 0.900 28.404 13.589 68.372 -99.200 -91.000 HIS 72 0.900 46.787 6.823 62.956 -99.200 -91.000 HIS 87 0.900 29.877 11.052 60.668 -99.200 -91.000 HIS 89 0.900 28.034 3.493 52.177 -99.200 -91.000 PHE 98 1.000 30.439 15.308 57.032 -99.200 -91.000 HIS 103 0.900 32.142 29.387 60.109 -99.200 -91.000 HIS 112 0.900 37.730 28.411 73.668 -99.200 -91.000 PHE 117 1.000 41.979 30.852 63.809 -99.200 -91.000 HIS 122 0.900 41.234 30.993 59.237 -99.200 -91.000 PHE 128 1.000 43.102 17.704 60.585 -99.200 -91.000 TYR 140 0.840 27.454 11.221 51.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfzA1 VAL 1 HA -0.00 0.01 0.18 -0.75 4.13 3.57 1lfzA1 VAL 1 HB -0.00 0.03 0.03 -0.04 2.12 2.13 1lfzA1 VAL 1 HG13 0.00 -0.23 0.09 -0.04 0.97 0.79 1lfzA1 VAL 1 HG23 0.00 -0.00 -0.25 -0.04 0.95 0.66 1lfzA1 LEU 2 H 0.01 0.04 0.04 -0.55 8.37 7.91 1lfzA1 LEU 2 HA 0.03 -0.11 0.39 -0.75 4.35 3.90 1lfzA1 LEU 2 HB2 0.04 0.43 0.23 -0.04 1.64 2.30 1lfzA1 LEU 2 HB3 0.05 -0.07 0.07 -0.04 1.64 1.65 1lfzA1 LEU 2 HG 0.04 0.03 -0.20 -0.04 1.64 1.47 1lfzA1 LEU 2 HD13 0.14 0.01 -0.06 -0.04 0.93 0.98 1lfzA1 LEU 2 HD23 0.09 -0.05 -0.11 -0.04 0.89 0.78 1lfzA1 SER 3 H 0.01 0.04 0.15 -0.55 8.46 8.11 1lfzA1 SER 3 HA 0.01 0.23 0.33 -0.75 4.49 4.30 1lfzA1 SER 3 HB2 0.00 0.13 0.18 -0.04 3.95 4.22 1lfzA1 SER 3 HB3 0.00 0.07 0.17 -0.04 3.93 4.14 1lfzA1 PRO 4 HA 0.00 0.16 0.42 -0.51 4.44 4.51 1lfzA1 PRO 4 HB2 -0.00 0.05 0.07 -0.04 2.28 2.35 1lfzA1 PRO 4 HB3 -0.00 0.09 0.13 -0.04 2.02 2.20 1lfzA1 PRO 4 HG2 -0.00 -0.00 -0.00 -0.04 2.03 1.98 1lfzA1 PRO 4 HG3 -0.00 0.09 0.07 -0.04 2.03 2.14 1lfzA1 PRO 4 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 1lfzA1 PRO 4 HD3 0.00 0.22 0.18 -0.04 3.65 4.01 1lfzA1 ALA 5 H 0.00 -0.05 -0.66 -0.55 8.40 7.15 1lfzA1 ALA 5 HA -0.00 0.21 0.69 -0.75 4.34 4.49 1lfzA1 ALA 5 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1lfzA1 ASP 6 H 0.01 0.09 -0.01 -0.55 8.40 7.94 1lfzA1 ASP 6 HA 0.01 0.06 0.46 -0.75 4.63 4.40 1lfzA1 ASP 6 HB2 0.02 0.08 0.08 -0.04 2.71 2.85 1lfzA1 ASP 6 HB3 0.04 0.15 0.05 -0.04 2.70 2.90 1lfzA1 LYS 7 H 0.00 0.51 -0.27 -0.55 8.42 8.11 1lfzA1 LYS 7 HA -0.04 0.05 0.33 -0.75 4.32 3.91 1lfzA1 LYS 7 HB2 -0.01 0.01 0.04 -0.04 1.87 1.86 1lfzA1 LYS 7 HB3 0.01 0.11 -0.00 -0.04 1.79 1.86 1lfzA1 LYS 7 HG2 0.00 -0.12 -0.09 -0.04 1.46 1.21 1lfzA1 LYS 7 HG3 -0.01 0.09 -0.21 -0.04 1.46 1.29 1lfzA1 LYS 7 HD2 0.00 0.13 -0.13 -0.04 1.69 1.66 1lfzA1 LYS 7 HD3 -0.00 -0.09 0.05 -0.04 1.68 1.61 1lfzA1 LYS 7 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1lfzA1 LYS 7 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1lfzA1 THR 8 H -0.01 0.19 -0.80 -0.55 8.28 7.11 1lfzA1 THR 8 HA -0.01 0.12 0.66 -0.75 4.39 4.40 1lfzA1 THR 8 HB -0.00 0.07 0.15 -0.04 4.32 4.50 1lfzA1 THR 8 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.16 1lfzA1 ASN 9 H -0.00 0.59 0.07 -0.55 8.53 8.64 1lfzA1 ASN 9 HA 0.01 0.02 0.44 -0.75 4.76 4.47 1lfzA1 ASN 9 HB2 0.00 0.02 0.23 -0.04 2.88 3.09 1lfzA1 ASN 9 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 1lfzA1 ASN 9 HD21 -0.00 -0.04 -0.12 -0.04 7.03 6.82 1lfzA1 ASN 9 HD22 -0.00 -0.05 -0.18 -0.04 7.74 7.47 1lfzA1 VAL 10 H -0.04 0.72 -0.15 -0.55 8.24 8.22 1lfzA1 VAL 10 HA -0.03 0.04 0.43 -0.75 4.13 3.81 1lfzA1 VAL 10 HB -0.22 -0.02 0.10 -0.04 2.12 1.94 1lfzA1 VAL 10 HG13 -0.89 0.00 -0.14 -0.04 0.97 -0.09 1lfzA1 VAL 10 HG23 -0.07 0.05 -0.11 -0.04 0.95 0.79 1lfzA1 LYS 11 H -0.09 0.34 -0.15 -0.55 8.42 7.97 1lfzA1 LYS 11 HA 0.00 0.00 0.30 -0.75 4.32 3.87 1lfzA1 LYS 11 HB2 -0.01 0.05 0.18 -0.04 1.87 2.05 1lfzA1 LYS 11 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1lfzA1 LYS 11 HG2 -0.06 -0.00 0.12 -0.04 1.46 1.48 1lfzA1 LYS 11 HG3 -0.08 0.20 0.26 -0.04 1.46 1.80 1lfzA1 LYS 11 HD2 -0.02 0.00 0.09 -0.04 1.69 1.72 1lfzA1 LYS 11 HD3 -0.01 -0.09 0.06 -0.04 1.68 1.60 1lfzA1 LYS 11 HE2 -0.03 0.17 0.13 -0.04 2.99 3.21 1lfzA1 LYS 11 HE3 -0.03 -0.04 0.09 -0.04 2.99 2.97 1lfzA1 ALA 12 H 0.02 0.54 -0.37 -0.55 8.40 8.04 1lfzA1 ALA 12 HA 0.05 -0.01 0.42 -0.75 4.34 4.04 1lfzA1 ALA 12 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1lfzA1 ALA 13 H 0.07 0.47 -0.06 -0.55 8.40 8.33 1lfzA1 ALA 13 HA 0.10 -0.05 0.30 -0.75 4.34 3.93 1lfzA1 ALA 13 HB3 0.15 0.01 0.11 -0.04 1.41 1.63 1lfzA1 TRP 14 H 0.26 0.58 -0.44 -0.55 7.97 7.83 1lfzA1 TRP 14 HA 0.03 0.02 0.43 -0.75 4.62 4.35 1lfzA1 TRP 14 HB2 -0.09 0.02 -0.09 -0.04 3.23 3.03 1lfzA1 TRP 14 HB3 -0.04 0.06 0.02 -0.04 3.23 3.23 1lfzA1 TRP 14 HD1 -0.00 0.02 -0.12 -0.04 7.22 7.07 1lfzA1 TRP 14 HE1 0.03 -0.05 -0.10 -0.04 10.20 10.04 1lfzA1 TRP 14 HE3 0.04 0.03 -0.14 -0.04 7.59 7.48 1lfzA1 TRP 14 HZ2 0.07 0.01 -0.08 -0.04 7.44 7.39 1lfzA1 TRP 14 HZ3 0.14 0.01 -0.10 -0.04 7.13 7.13 1lfzA1 TRP 14 HH2 0.12 -0.01 -0.08 -0.04 7.19 7.18 1lfzA1 GLY 15 H 0.17 0.89 0.14 -0.55 8.43 9.08 1lfzA1 GLY 15 HA2 0.04 -0.08 0.41 -0.51 4.01 3.87 1lfzA1 GLY 15 HA3 0.05 0.04 0.38 -0.51 4.01 3.97 1lfzA1 LYS 16 H 0.03 0.78 -0.23 -0.55 8.42 8.44 1lfzA1 LYS 16 HA -0.00 -0.02 0.34 -0.75 4.32 3.88 1lfzA1 LYS 16 HB2 0.04 0.14 0.01 -0.04 1.87 2.02 1lfzA1 LYS 16 HB3 0.03 -0.04 0.09 -0.04 1.79 1.82 1lfzA1 LYS 16 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1lfzA1 LYS 16 HG3 0.03 -0.06 -0.04 -0.04 1.46 1.35 1lfzA1 LYS 16 HD2 0.03 -0.01 0.06 -0.04 1.69 1.72 1lfzA1 LYS 16 HD3 0.01 0.02 0.03 -0.04 1.68 1.71 1lfzA1 LYS 16 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1lfzA1 LYS 16 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1lfzA1 VAL 17 H -0.14 0.52 -0.91 -0.55 8.24 7.16 1lfzA1 VAL 17 HA -0.08 0.11 0.79 -0.75 4.13 4.19 1lfzA1 VAL 17 HB -0.65 0.04 0.22 -0.04 2.12 1.69 1lfzA1 VAL 17 HG13 -0.52 -0.06 -0.18 -0.04 0.97 0.17 1lfzA1 VAL 17 HG23 -0.27 0.04 0.04 -0.04 0.95 0.72 1lfzA1 GLY 18 H -0.26 0.24 0.15 -0.55 8.43 8.01 1lfzA1 GLY 18 HA2 -0.13 0.07 0.35 -0.51 4.01 3.80 1lfzA1 GLY 18 HA3 -0.13 0.12 0.52 -0.51 4.01 4.01 1lfzA1 ALA 19 H -0.14 0.21 0.18 -0.55 8.40 8.10 1lfzA1 ALA 19 HA -0.12 0.04 0.38 -0.75 4.34 3.89 1lfzA1 ALA 19 HB3 -0.16 0.03 0.11 -0.04 1.41 1.34 1lfzA1 HIS 20 H -0.25 0.21 -0.51 -0.55 8.41 7.32 1lfzA1 HIS 20 HA -0.37 -0.02 0.34 -0.75 4.63 3.82 1lfzA1 HIS 20 HB2 -0.52 0.31 -0.04 -0.04 3.26 2.98 1lfzA1 HIS 20 HB3 -1.68 0.00 -0.16 -0.04 3.20 1.32 1lfzA1 HIS 20 HD2 -0.12 0.11 0.04 -0.04 6.97 6.96 1lfzA1 HIS 20 HE1 -0.07 -0.01 -0.01 -0.04 7.75 7.62 1lfzA1 ALA 21 H -0.38 1.03 -0.40 -0.55 8.40 8.10 1lfzA1 ALA 21 HA -0.51 0.03 0.26 -0.75 4.34 3.36 1lfzA1 ALA 21 HB3 -0.29 -0.01 -0.00 -0.04 1.41 1.06 1lfzA1 GLY 22 H -0.10 0.32 -0.15 -0.55 8.43 7.95 1lfzA1 GLY 22 HA2 0.04 0.00 0.30 -0.51 4.01 3.84 1lfzA1 GLY 22 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 1lfzA1 GLU 23 H -0.06 0.22 -0.14 -0.55 8.60 8.07 1lfzA1 GLU 23 HA 0.06 -0.03 0.35 -0.75 4.29 3.90 1lfzA1 GLU 23 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 1lfzA1 GLU 23 HB3 0.15 0.01 -0.04 -0.04 1.99 2.06 1lfzA1 GLU 23 HG2 0.04 -0.03 0.05 -0.04 2.34 2.36 1lfzA1 GLU 23 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1lfzA1 TYR 24 H 0.03 0.54 -0.53 -0.55 8.29 7.77 1lfzA1 TYR 24 HA 0.03 0.04 0.52 -0.75 4.56 4.40 1lfzA1 TYR 24 HB2 -0.06 0.17 0.07 -0.04 3.06 3.19 1lfzA1 TYR 24 HB3 0.01 -0.06 -0.06 -0.04 2.98 2.83 1lfzA1 TYR 24 HD2 -0.15 -0.06 -0.27 -0.04 7.15 6.62 1lfzA1 TYR 24 HE2 -0.58 0.01 -0.10 -0.04 6.85 6.15 1lfzA1 GLY 25 H 0.14 0.54 -0.03 -0.55 8.43 8.54 1lfzA1 GLY 25 HA2 0.15 0.04 0.42 -0.51 4.01 4.10 1lfzA1 GLY 25 HA3 0.13 0.02 0.36 -0.51 4.01 4.00 1lfzA1 ALA 26 H 0.09 0.37 0.00 -0.55 8.40 8.32 1lfzA1 ALA 26 HA 0.10 0.05 0.30 -0.75 4.34 4.03 1lfzA1 ALA 26 HB3 0.06 0.04 0.01 -0.04 1.41 1.48 1lfzA1 GLU 27 H 0.10 0.35 -0.51 -0.55 8.60 8.00 1lfzA1 GLU 27 HA 0.06 0.01 0.41 -0.75 4.29 4.02 1lfzA1 GLU 27 HB2 0.10 0.06 0.10 -0.04 2.09 2.32 1lfzA1 GLU 27 HB3 0.08 0.10 0.11 -0.04 1.99 2.24 1lfzA1 GLU 27 HG2 -0.02 -0.05 -0.23 -0.04 2.34 2.00 1lfzA1 GLU 27 HG3 0.04 -0.04 0.03 -0.04 2.34 2.32 1lfzA1 ALA 28 H 0.05 0.67 -0.07 -0.55 8.40 8.51 1lfzA1 ALA 28 HA -0.04 0.03 0.36 -0.75 4.34 3.94 1lfzA1 ALA 28 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1lfzA1 LEU 29 H -0.00 0.59 -0.25 -0.55 8.37 8.16 1lfzA1 LEU 29 HA -0.40 -0.02 0.34 -0.75 4.35 3.53 1lfzA1 LEU 29 HB2 0.05 0.20 0.11 -0.04 1.64 1.97 1lfzA1 LEU 29 HB3 -0.07 -0.06 -0.04 -0.04 1.64 1.42 1lfzA1 LEU 29 HG 0.07 0.23 -0.14 -0.04 1.64 1.76 1lfzA1 LEU 29 HD13 0.28 -0.01 -0.15 -0.04 0.93 1.02 1lfzA1 LEU 29 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 1lfzA1 GLU 30 H 0.02 0.58 -0.08 -0.55 8.60 8.57 1lfzA1 GLU 30 HA 0.19 0.00 0.35 -0.75 4.29 4.08 1lfzA1 GLU 30 HB2 0.11 0.02 0.11 -0.04 2.09 2.29 1lfzA1 GLU 30 HB3 0.06 0.12 0.17 -0.04 1.99 2.29 1lfzA1 GLU 30 HG2 0.06 -0.02 -0.22 -0.04 2.34 2.12 1lfzA1 GLU 30 HG3 0.12 -0.01 -0.01 -0.04 2.34 2.41 1lfzA1 ARG 31 H -0.03 0.64 -0.19 -0.55 8.46 8.32 1lfzA1 ARG 31 HA -0.04 -0.01 0.37 -0.75 4.34 3.91 1lfzA1 ARG 31 HB2 -0.06 0.19 0.19 -0.04 1.90 2.18 1lfzA1 ARG 31 HB3 -0.06 -0.09 0.03 -0.04 1.80 1.64 1lfzA1 ARG 31 HG2 -0.07 -0.07 0.03 -0.04 1.67 1.53 1lfzA1 ARG 31 HG3 -0.04 0.27 0.09 -0.04 1.67 1.95 1lfzA1 ARG 31 HD2 -0.09 0.03 -0.05 -0.04 3.22 3.06 1lfzA1 ARG 31 HD3 -0.12 -0.07 -0.01 -0.04 3.22 2.97 1lfzA1 MET 32 H -0.13 0.59 -0.17 -0.55 8.47 8.21 1lfzA1 MET 32 HA 0.18 -0.06 0.42 -0.75 4.52 4.31 1lfzA1 MET 32 HB2 -0.09 -0.02 0.08 -0.04 2.15 2.07 1lfzA1 MET 32 HB3 -0.47 0.17 0.19 -0.04 2.03 1.88 1lfzA1 MET 32 HG2 -0.13 0.05 -0.37 -0.04 2.63 2.14 1lfzA1 MET 32 HG3 0.09 -0.10 -0.06 -0.04 2.56 2.44 1lfzA1 MET 32 HE3 -0.43 0.02 -0.08 -0.04 2.10 1.56 1lfzA1 PHE 33 H -0.33 0.73 -0.01 -0.55 8.34 8.17 1lfzA1 PHE 33 HA 0.06 -0.02 0.21 -0.75 4.62 4.11 1lfzA1 PHE 33 HB2 -0.00 0.09 0.05 -0.04 3.15 3.25 1lfzA1 PHE 33 HB3 0.01 -0.05 0.02 -0.04 3.06 3.00 1lfzA1 PHE 33 HD2 -0.01 -0.02 -0.22 -0.04 7.28 6.99 1lfzA1 PHE 33 HE2 -0.23 -0.00 -0.14 -0.04 7.38 6.97 1lfzA1 PHE 33 HZ -1.64 -0.02 -0.08 -0.04 7.32 5.54 1lfzA1 LEU 34 H 0.07 0.47 -0.42 -0.55 8.37 7.93 1lfzA1 LEU 34 HA 0.05 0.07 0.68 -0.75 4.35 4.40 1lfzA1 LEU 34 HB2 0.00 0.13 0.13 -0.04 1.64 1.85 1lfzA1 LEU 34 HB3 -0.03 -0.06 -0.05 -0.04 1.64 1.46 1lfzA1 LEU 34 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 1lfzA1 LEU 34 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.89 1lfzA1 LEU 34 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1lfzA1 SER 35 H -0.07 0.81 0.12 -0.55 8.46 8.77 1lfzA1 SER 35 HA -0.29 0.02 0.54 -0.75 4.49 4.00 1lfzA1 SER 35 HB2 -0.25 0.02 0.18 -0.04 3.95 3.85 1lfzA1 SER 35 HB3 -1.06 -0.10 0.02 -0.04 3.93 2.75 1lfzA1 PHE 36 H 0.03 0.77 0.07 -0.55 8.34 8.66 1lfzA1 PHE 36 HA 0.05 0.18 0.94 -0.75 4.62 5.04 1lfzA1 PHE 36 HB2 0.04 0.00 0.20 -0.04 3.15 3.35 1lfzA1 PHE 36 HB3 0.06 -0.10 0.12 -0.04 3.06 3.09 1lfzA1 PHE 36 HD2 0.03 0.01 0.01 -0.04 7.28 7.29 1lfzA1 PHE 36 HE2 0.08 0.00 -0.03 -0.04 7.38 7.39 1lfzA1 PHE 36 HZ 0.17 -0.00 -0.04 -0.04 7.32 7.41 1lfzA1 PRO 37 HA 0.16 0.18 0.36 -0.51 4.44 4.63 1lfzA1 PRO 37 HB2 0.07 -0.04 -0.01 -0.04 2.28 2.25 1lfzA1 PRO 37 HB3 0.06 0.15 0.10 -0.04 2.02 2.28 1lfzA1 PRO 37 HG2 0.07 -0.10 0.02 -0.04 2.03 1.97 1lfzA1 PRO 37 HG3 0.03 0.06 0.04 -0.04 2.03 2.11 1lfzA1 PRO 37 HD2 0.03 0.13 0.18 -0.04 3.68 3.98 1lfzA1 PRO 37 HD3 -0.02 0.41 -0.40 -0.04 3.65 3.59 1lfzA1 THR 38 H 0.15 0.11 -0.43 -0.55 8.28 7.57 1lfzA1 THR 38 HA 0.10 0.05 0.38 -0.75 4.39 4.17 1lfzA1 THR 38 HB 0.11 0.01 0.07 -0.04 4.32 4.46 1lfzA1 THR 38 HG23 0.18 -0.01 -0.05 -0.04 1.22 1.30 1lfzA1 THR 39 H 0.24 0.55 -0.16 -0.55 8.28 8.36 1lfzA1 THR 39 HA 0.36 0.02 0.30 -0.75 4.39 4.31 1lfzA1 THR 39 HB 0.30 -0.05 0.01 -0.04 4.32 4.53 1lfzA1 THR 39 HG23 0.12 -0.04 0.04 -0.04 1.22 1.30 1lfzA1 LYS 40 H 0.25 0.56 -0.48 -0.55 8.42 8.20 1lfzA1 LYS 40 HA 0.25 -0.01 0.41 -0.75 4.32 4.22 1lfzA1 LYS 40 HB2 0.09 0.14 0.10 -0.04 1.87 2.16 1lfzA1 LYS 40 HB3 0.01 -0.08 0.09 -0.04 1.79 1.77 1lfzA1 LYS 40 HG2 0.16 -0.11 0.04 -0.04 1.46 1.51 1lfzA1 LYS 40 HG3 0.21 0.08 0.14 -0.04 1.46 1.85 1lfzA1 LYS 40 HD2 -0.01 -0.11 0.04 -0.04 1.69 1.57 1lfzA1 LYS 40 HD3 0.10 0.12 0.05 -0.04 1.68 1.91 1lfzA1 LYS 40 HE2 0.08 -0.00 0.13 -0.04 2.99 3.16 1lfzA1 LYS 40 HE3 0.05 -0.04 0.05 -0.04 2.99 3.00 1lfzA1 THR 41 H 0.12 0.45 -0.26 -0.55 8.28 8.04 1lfzA1 THR 41 HA -0.04 0.02 0.41 -0.75 4.39 4.02 1lfzA1 THR 41 HB -0.21 0.05 0.14 -0.04 4.32 4.25 1lfzA1 THR 41 HG23 -0.14 -0.01 0.13 -0.04 1.22 1.16 1lfzA1 TYR 42 H 0.19 0.15 -0.87 -0.55 8.29 7.21 1lfzA1 TYR 42 HA -0.22 0.21 0.86 -0.75 4.56 4.66 1lfzA1 TYR 42 HB2 0.01 0.13 0.00 -0.04 3.06 3.16 1lfzA1 TYR 42 HB3 -0.75 -0.07 0.01 -0.04 2.98 2.13 1lfzA1 TYR 42 HD2 -0.04 0.11 -0.01 -0.04 7.15 7.18 1lfzA1 TYR 42 HE2 0.00 0.17 0.01 -0.04 6.85 6.99 1lfzA1 PHE 43 H 0.19 0.37 0.14 -0.55 8.34 8.48 1lfzA1 PHE 43 HA -0.15 0.21 0.97 -0.75 4.62 4.90 1lfzA1 PHE 43 HB2 -0.35 0.05 0.16 -0.04 3.15 2.97 1lfzA1 PHE 43 HB3 -0.61 -0.11 0.11 -0.04 3.06 2.40 1lfzA1 PHE 43 HD2 -0.60 -0.01 -0.04 -0.04 7.28 6.59 1lfzA1 PHE 43 HE2 -0.09 0.03 -0.08 -0.04 7.38 7.21 1lfzA1 PHE 43 HZ 0.12 -0.01 -0.08 -0.04 7.32 7.30 1lfzA1 PRO 44 HA 0.05 0.11 0.48 -0.51 4.44 4.57 1lfzA1 PRO 44 HB2 0.01 0.02 0.00 -0.04 2.28 2.28 1lfzA1 PRO 44 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 1lfzA1 PRO 44 HG2 -0.04 -0.11 0.06 -0.04 2.03 1.90 1lfzA1 PRO 44 HG3 -0.10 0.11 -0.01 -0.04 2.03 1.98 1lfzA1 PRO 44 HD2 -0.10 0.28 -0.28 -0.04 3.68 3.55 1lfzA1 PRO 44 HD3 -0.09 0.14 -0.29 -0.04 3.65 3.37 1lfzA1 HIS 45 H 0.39 0.17 -0.17 -0.55 8.41 8.26 1lfzA1 HIS 45 HA 0.06 0.07 0.32 -0.75 4.63 4.32 1lfzA1 HIS 45 HB2 0.10 -0.02 0.10 -0.04 3.26 3.41 1lfzA1 HIS 45 HB3 0.01 0.01 0.06 -0.04 3.20 3.24 1lfzA1 HIS 45 HD2 0.11 -0.02 -0.04 -0.04 6.97 6.97 1lfzA1 HIS 45 HE1 -0.78 0.20 0.11 -0.04 7.75 7.23 1lfzA1 PHE 46 H 0.16 0.45 -1.06 -0.55 8.34 7.35 1lfzA1 PHE 46 HA -0.14 0.09 0.87 -0.75 4.62 4.69 1lfzA1 PHE 46 HB2 -0.06 0.26 0.08 -0.04 3.15 3.40 1lfzA1 PHE 46 HB3 -0.15 -0.12 -0.16 -0.04 3.06 2.59 1lfzA1 PHE 46 HD2 -0.37 0.06 -0.42 -0.04 7.28 6.52 1lfzA1 PHE 46 HE2 -0.28 0.01 -0.09 -0.04 7.38 6.97 1lfzA1 PHE 46 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 1lfzA1 ASP 47 H -0.03 0.08 0.08 -0.55 8.40 7.99 1lfzA1 ASP 47 HA 0.01 0.25 0.76 -0.75 4.63 4.91 1lfzA1 ASP 47 HB2 -0.00 0.13 0.11 -0.04 2.71 2.90 1lfzA1 ASP 47 HB3 -0.04 -0.11 0.28 -0.04 2.70 2.79 1lfzA1 LEU 48 H -0.03 0.43 -0.07 -0.55 8.37 8.16 1lfzA1 LEU 48 HA -0.08 0.01 0.31 -0.75 4.35 3.84 1lfzA1 LEU 48 HB2 -0.10 0.04 0.10 -0.04 1.64 1.64 1lfzA1 LEU 48 HB3 -0.10 0.03 0.16 -0.04 1.64 1.69 1lfzA1 LEU 48 HG -1.08 -0.03 0.01 -0.04 1.64 0.50 1lfzA1 LEU 48 HD13 -0.19 0.04 -0.12 -0.04 0.93 0.61 1lfzA1 LEU 48 HD23 -0.38 0.02 0.05 -0.04 0.89 0.53 1lfzA1 SER 49 H -0.01 0.24 -1.06 -0.55 8.46 7.08 1lfzA1 SER 49 HA 0.04 0.12 0.32 -0.75 4.49 4.21 1lfzA1 SER 49 HB2 0.01 0.08 0.09 -0.04 3.95 4.09 1lfzA1 SER 49 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 1lfzA1 HIS 50 H 0.13 0.13 0.17 -0.55 8.41 8.29 1lfzA1 HIS 50 HA 0.02 0.20 0.46 -0.75 4.63 4.56 1lfzA1 HIS 50 HB2 0.01 0.06 0.12 -0.04 3.26 3.41 1lfzA1 HIS 50 HB3 0.01 -0.06 0.14 -0.04 3.20 3.24 1lfzA1 HIS 50 HD2 0.00 -0.02 -0.05 -0.04 6.97 6.85 1lfzA1 HIS 50 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 1lfzA1 GLY 51 H -0.07 -0.02 -0.17 -0.55 8.43 7.62 1lfzA1 GLY 51 HA2 -0.28 0.31 0.90 -0.51 4.01 4.43 1lfzA1 GLY 51 HA3 -0.21 0.01 0.26 -0.51 4.01 3.56 1lfzA1 SER 52 H -0.05 0.16 -0.27 -0.55 8.46 7.75 1lfzA1 SER 52 HA -0.06 0.02 0.40 -0.75 4.49 4.09 1lfzA1 SER 52 HB2 -0.04 0.18 0.28 -0.04 3.95 4.34 1lfzA1 SER 52 HB3 -0.05 -0.10 0.22 -0.04 3.93 3.96 1lfzA1 ALA 53 H -0.06 0.20 0.19 -0.55 8.40 8.18 1lfzA1 ALA 53 HA -0.05 0.12 0.43 -0.75 4.34 4.08 1lfzA1 ALA 53 HB3 -0.05 0.03 0.14 -0.04 1.41 1.49 1lfzA1 GLN 54 H -0.13 -0.19 -1.30 -0.55 8.47 6.31 1lfzA1 GLN 54 HA -0.27 0.23 0.77 -0.75 4.36 4.33 1lfzA1 GLN 54 HB2 -0.30 -0.06 0.09 -0.04 2.15 1.84 1lfzA1 GLN 54 HB3 -0.96 0.08 -0.02 -0.04 2.02 1.08 1lfzA1 GLN 54 HG2 -0.30 0.10 -0.02 -0.04 2.40 2.14 1lfzA1 GLN 54 HG3 -0.17 -0.07 -0.07 -0.04 2.39 2.04 1lfzA1 GLN 54 HE21 0.02 0.47 0.18 -0.04 6.97 7.60 1lfzA1 GLN 54 HE22 -0.19 -0.03 0.02 -0.04 7.69 7.45 1lfzA1 VAL 55 H -0.12 0.12 0.06 -0.55 8.24 7.75 1lfzA1 VAL 55 HA 0.05 0.06 0.35 -0.75 4.13 3.83 1lfzA1 VAL 55 HB 0.03 0.08 0.01 -0.04 2.12 2.20 1lfzA1 VAL 55 HG13 0.19 0.01 -0.04 -0.04 0.97 1.08 1lfzA1 VAL 55 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 1lfzA1 LYS 56 H -0.03 0.65 -0.10 -0.55 8.42 8.39 1lfzA1 LYS 56 HA 0.03 0.00 0.35 -0.75 4.32 3.94 1lfzA1 LYS 56 HB2 -0.02 0.09 -0.04 -0.04 1.87 1.86 1lfzA1 LYS 56 HB3 -0.03 -0.03 -0.04 -0.04 1.79 1.65 1lfzA1 LYS 56 HG2 -0.02 0.02 -0.06 -0.04 1.46 1.36 1lfzA1 LYS 56 HG3 -0.00 -0.04 -0.14 -0.04 1.46 1.24 1lfzA1 LYS 56 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1lfzA1 LYS 56 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 1lfzA1 LYS 56 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1lfzA1 LYS 56 HE3 -0.03 0.04 -0.06 -0.04 2.99 2.91 1lfzA1 GLY 57 H -0.04 0.08 -0.88 -0.55 8.43 7.05 1lfzA1 GLY 57 HA2 0.01 0.02 0.39 -0.51 4.01 3.92 1lfzA1 GLY 57 HA3 -0.02 0.13 0.25 -0.51 4.01 3.87 1lfzA1 HIS 58 H 0.11 0.72 0.03 -0.55 8.41 8.72 1lfzA1 HIS 58 HA 0.14 0.03 0.38 -0.75 4.63 4.42 1lfzA1 HIS 58 HB2 0.19 0.06 0.08 -0.04 3.26 3.55 1lfzA1 HIS 58 HB3 0.17 0.05 0.05 -0.04 3.20 3.43 1lfzA1 HIS 58 HD2 0.22 -0.00 -0.13 -0.04 6.97 7.01 1lfzA1 HIS 58 HE1 0.32 0.04 -0.04 -0.04 7.75 8.03 1lfzA1 GLY 59 H 0.14 0.56 -0.30 -0.55 8.43 8.29 1lfzA1 GLY 59 HA2 0.09 -0.04 0.26 -0.51 4.01 3.82 1lfzA1 GLY 59 HA3 0.09 -0.01 0.31 -0.51 4.01 3.89 1lfzA1 LYS 60 H 0.04 0.43 -0.08 -0.55 8.42 8.26 1lfzA1 LYS 60 HA 0.04 -0.12 0.37 -0.75 4.32 3.85 1lfzA1 LYS 60 HB2 0.03 0.27 0.12 -0.04 1.87 2.25 1lfzA1 LYS 60 HB3 0.02 -0.05 0.01 -0.04 1.79 1.74 1lfzA1 LYS 60 HG2 0.01 -0.10 0.07 -0.04 1.46 1.40 1lfzA1 LYS 60 HG3 0.02 0.16 0.12 -0.04 1.46 1.72 1lfzA1 LYS 60 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 1lfzA1 LYS 60 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 1lfzA1 LYS 60 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.89 1lfzA1 LYS 60 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.93 1lfzA1 LYS 61 H 0.01 0.32 -0.65 -0.55 8.42 7.55 1lfzA1 LYS 61 HA 0.02 -0.00 0.53 -0.75 4.32 4.12 1lfzA1 LYS 61 HB2 -0.13 0.18 0.23 -0.04 1.87 2.11 1lfzA1 LYS 61 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.65 1lfzA1 LYS 61 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.39 1lfzA1 LYS 61 HG3 0.05 0.16 0.00 -0.04 1.46 1.63 1lfzA1 LYS 61 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 1lfzA1 LYS 61 HD3 0.10 -0.02 -0.04 -0.04 1.68 1.67 1lfzA1 LYS 61 HE2 0.23 -0.02 -0.09 -0.04 2.99 3.07 1lfzA1 LYS 61 HE3 0.13 0.02 0.01 -0.04 2.99 3.10 1lfzA1 VAL 62 H -0.12 0.78 0.26 -0.55 8.24 8.61 1lfzA1 VAL 62 HA -0.00 -0.00 0.40 -0.75 4.13 3.77 1lfzA1 VAL 62 HB 0.04 -0.01 0.13 -0.04 2.12 2.25 1lfzA1 VAL 62 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 1lfzA1 VAL 62 HG23 -0.14 0.03 -0.02 -0.04 0.95 0.77 1lfzA1 ALA 63 H 0.09 0.84 -0.14 -0.55 8.40 8.65 1lfzA1 ALA 63 HA 0.33 -0.00 0.30 -0.75 4.34 4.21 1lfzA1 ALA 63 HB3 0.16 0.02 -0.12 -0.04 1.41 1.42 1lfzA1 ASP 64 H 0.10 0.58 -0.06 -0.55 8.40 8.47 1lfzA1 ASP 64 HA 0.15 -0.05 0.35 -0.75 4.63 4.33 1lfzA1 ASP 64 HB2 0.06 0.18 0.21 -0.04 2.71 3.12 1lfzA1 ASP 64 HB3 0.06 -0.04 0.05 -0.04 2.70 2.72 1lfzA1 ALA 65 H 0.07 0.47 -0.62 -0.55 8.40 7.77 1lfzA1 ALA 65 HA 0.01 0.03 0.56 -0.75 4.34 4.19 1lfzA1 ALA 65 HB3 0.02 0.05 0.11 -0.04 1.41 1.54 1lfzA1 LEU 66 H 0.05 0.63 0.13 -0.55 8.37 8.63 1lfzA1 LEU 66 HA -0.08 0.01 0.39 -0.75 4.35 3.93 1lfzA1 LEU 66 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 1lfzA1 LEU 66 HB3 -0.35 -0.06 0.02 -0.04 1.64 1.21 1lfzA1 LEU 66 HG 0.06 0.16 0.05 -0.04 1.64 1.87 1lfzA1 LEU 66 HD13 0.23 -0.02 -0.08 -0.04 0.93 1.02 1lfzA1 LEU 66 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.77 1lfzA1 THR 67 H 0.06 0.49 -0.35 -0.55 8.28 7.94 1lfzA1 THR 67 HA -0.31 0.03 0.45 -0.75 4.39 3.81 1lfzA1 THR 67 HB 0.18 0.08 0.08 -0.04 4.32 4.62 1lfzA1 THR 67 HG23 0.16 -0.00 -0.23 -0.04 1.22 1.10 1lfzA1 ASN 68 H 0.02 0.62 -0.08 -0.55 8.53 8.55 1lfzA1 ASN 68 HA 0.02 -0.02 0.39 -0.75 4.76 4.40 1lfzA1 ASN 68 HB2 -0.01 0.20 0.27 -0.04 2.88 3.31 1lfzA1 ASN 68 HB3 -0.04 0.11 0.13 -0.04 2.79 2.95 1lfzA1 ASN 68 HD21 -0.09 -0.02 0.03 -0.04 7.03 6.92 1lfzA1 ASN 68 HD22 -0.03 0.01 0.03 -0.04 7.74 7.71 1lfzA1 ALA 69 H -0.02 0.36 -0.68 -0.55 8.40 7.52 1lfzA1 ALA 69 HA 0.03 0.05 0.37 -0.75 4.34 4.03 1lfzA1 ALA 69 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 1lfzA1 VAL 70 H -0.09 0.43 0.00 -0.55 8.24 8.03 1lfzA1 VAL 70 HA -0.17 -0.01 0.39 -0.75 4.13 3.58 1lfzA1 VAL 70 HB -0.32 0.05 0.11 -0.04 2.12 1.93 1lfzA1 VAL 70 HG13 -0.20 -0.03 -0.06 -0.04 0.97 0.64 1lfzA1 VAL 70 HG23 -1.07 0.09 -0.00 -0.04 0.95 -0.07 1lfzA1 ALA 71 H 0.05 0.50 -0.48 -0.55 8.40 7.93 1lfzA1 ALA 71 HA 0.03 0.03 0.54 -0.75 4.34 4.18 1lfzA1 ALA 71 HB3 0.16 0.01 0.04 -0.04 1.41 1.58 1lfzA1 HIS 72 H 0.22 0.41 -0.25 -0.55 8.41 8.25 1lfzA1 HIS 72 HA 0.00 0.11 0.82 -0.75 4.63 4.82 1lfzA1 HIS 72 HB2 0.00 0.06 0.15 -0.04 3.26 3.44 1lfzA1 HIS 72 HB3 0.00 0.17 0.14 -0.04 3.20 3.47 1lfzA1 HIS 72 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.90 1lfzA1 HIS 72 HE1 0.01 -0.05 -0.05 -0.04 7.75 7.62 1lfzA1 VAL 73 H 0.04 0.27 -0.60 -0.55 8.24 7.39 1lfzA1 VAL 73 HA 0.11 0.14 0.37 -0.75 4.13 3.99 1lfzA1 VAL 73 HB 0.04 0.11 0.10 -0.04 2.12 2.32 1lfzA1 VAL 73 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.96 1lfzA1 VAL 73 HG23 0.07 -0.02 -0.11 -0.04 0.95 0.85 1lfzA1 ASP 74 H 0.01 0.13 -0.12 -0.55 8.40 7.88 1lfzA1 ASP 74 HA 0.01 0.11 0.37 -0.75 4.63 4.37 1lfzA1 ASP 74 HB2 -0.01 0.01 0.01 -0.04 2.71 2.68 1lfzA1 ASP 74 HB3 -0.00 -0.00 0.16 -0.04 2.70 2.82 1lfzA1 ASP 75 H 0.05 0.32 -1.53 -0.55 8.40 6.68 1lfzA1 ASP 75 HA 0.02 -0.04 0.39 -0.75 4.63 4.25 1lfzA1 ASP 75 HB2 0.02 0.19 0.11 -0.04 2.71 2.99 1lfzA1 ASP 75 HB3 0.05 -0.05 -0.23 -0.04 2.70 2.43 1lfzA1 MET 76 H 0.01 0.17 0.18 -0.55 8.47 8.29 1lfzA1 MET 76 HA 0.02 0.22 0.80 -0.75 4.52 4.80 1lfzA1 MET 76 HB2 -0.06 -0.07 -0.05 -0.04 2.15 1.94 1lfzA1 MET 76 HB3 -0.03 0.00 0.09 -0.04 2.03 2.05 1lfzA1 MET 76 HG2 0.03 0.19 0.16 -0.04 2.63 2.98 1lfzA1 MET 76 HG3 -0.02 -0.02 0.15 -0.04 2.56 2.62 1lfzA1 MET 76 HE3 0.10 0.00 -0.10 -0.04 2.10 2.07 1lfzA1 PRO 77 HA -0.04 0.07 0.44 -0.51 4.44 4.40 1lfzA1 PRO 77 HB2 -0.02 0.07 0.07 -0.04 2.28 2.35 1lfzA1 PRO 77 HB3 -0.03 0.09 0.14 -0.04 2.02 2.18 1lfzA1 PRO 77 HG2 -0.00 -0.08 0.05 -0.04 2.03 1.95 1lfzA1 PRO 77 HG3 -0.01 0.14 0.09 -0.04 2.03 2.21 1lfzA1 PRO 77 HD2 -0.00 -0.15 0.26 -0.04 3.68 3.74 1lfzA1 PRO 77 HD3 -0.02 0.22 0.20 -0.04 3.65 4.00 1lfzA1 ASN 78 H -0.00 0.19 -0.15 -0.55 8.53 8.01 1lfzA1 ASN 78 HA -0.02 0.04 0.26 -0.75 4.76 4.28 1lfzA1 ASN 78 HB2 0.00 -0.02 0.07 -0.04 2.88 2.89 1lfzA1 ASN 78 HB3 0.02 0.09 -0.05 -0.04 2.79 2.80 1lfzA1 ASN 78 HD21 0.00 -0.01 0.04 -0.04 7.03 7.01 1lfzA1 ASN 78 HD22 0.02 0.04 -0.01 -0.04 7.74 7.74 1lfzA1 ALA 79 H -0.03 0.36 -1.21 -0.55 8.40 6.97 1lfzA1 ALA 79 HA -0.07 0.15 0.90 -0.75 4.34 4.56 1lfzA1 ALA 79 HB3 -0.10 0.04 0.11 -0.04 1.41 1.42 1lfzA1 LEU 80 H -0.05 0.77 0.32 -0.55 8.37 8.86 1lfzA1 LEU 80 HA -0.04 0.12 0.82 -0.75 4.35 4.50 1lfzA1 LEU 80 HB2 -0.07 0.06 0.01 -0.04 1.64 1.60 1lfzA1 LEU 80 HB3 -0.06 -0.09 0.10 -0.04 1.64 1.55 1lfzA1 LEU 80 HG -0.06 0.10 0.04 -0.04 1.64 1.67 1lfzA1 LEU 80 HD13 -0.11 -0.00 -0.04 -0.04 0.93 0.74 1lfzA1 LEU 80 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.72 1lfzA1 SER 81 H -0.04 0.69 0.04 -0.55 8.46 8.61 1lfzA1 SER 81 HA -0.04 -0.00 0.33 -0.75 4.49 4.02 1lfzA1 SER 81 HB2 -0.04 -0.01 0.03 -0.04 3.95 3.89 1lfzA1 SER 81 HB3 -0.03 0.09 0.01 -0.04 3.93 3.95 1lfzA1 ALA 82 H -0.03 0.13 -0.98 -0.55 8.40 6.98 1lfzA1 ALA 82 HA -0.02 0.05 0.40 -0.75 4.34 4.02 1lfzA1 ALA 82 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1lfzA1 LEU 83 H 0.01 0.17 0.08 -0.55 8.37 8.08 1lfzA1 LEU 83 HA 0.12 0.01 0.50 -0.75 4.35 4.22 1lfzA1 LEU 83 HB2 0.02 0.06 0.17 -0.04 1.64 1.84 1lfzA1 LEU 83 HB3 0.18 -0.03 -0.01 -0.04 1.64 1.74 1lfzA1 LEU 83 HG 0.04 0.00 0.07 -0.04 1.64 1.72 1lfzA1 LEU 83 HD13 0.03 0.00 -0.00 -0.04 0.93 0.91 1lfzA1 LEU 83 HD23 0.17 -0.00 -0.02 -0.04 0.89 1.00 1lfzA1 SER 84 H -0.01 0.78 -0.01 -0.55 8.46 8.68 1lfzA1 SER 84 HA -0.03 0.12 0.37 -0.75 4.49 4.20 1lfzA1 SER 84 HB2 -0.04 -0.06 0.10 -0.04 3.95 3.91 1lfzA1 SER 84 HB3 -0.05 -0.02 -0.03 -0.04 3.93 3.79 1lfzA1 ASP 85 H -0.03 0.50 -0.30 -0.55 8.40 8.02 1lfzA1 ASP 85 HA -0.09 -0.03 0.39 -0.75 4.63 4.15 1lfzA1 ASP 85 HB2 -0.06 0.25 0.17 -0.04 2.71 3.03 1lfzA1 ASP 85 HB3 -0.09 -0.05 -0.02 -0.04 2.70 2.49 1lfzA1 LEU 86 H 0.02 0.32 -0.14 -0.55 8.37 8.03 1lfzA1 LEU 86 HA -0.00 -0.06 0.38 -0.75 4.35 3.91 1lfzA1 LEU 86 HB2 0.02 0.07 0.18 -0.04 1.64 1.88 1lfzA1 LEU 86 HB3 0.05 -0.01 0.22 -0.04 1.64 1.86 1lfzA1 LEU 86 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 1lfzA1 LEU 86 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1lfzA1 LEU 86 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.61 1lfzA1 HIS 87 H 0.19 0.67 0.05 -0.55 8.41 8.78 1lfzA1 HIS 87 HA 0.08 -0.08 0.30 -0.75 4.63 4.19 1lfzA1 HIS 87 HB2 0.08 0.09 0.03 -0.04 3.26 3.42 1lfzA1 HIS 87 HB3 0.33 0.01 -0.07 -0.04 3.20 3.43 1lfzA1 HIS 87 HD2 0.13 0.00 -0.06 -0.04 6.97 7.00 1lfzA1 HIS 87 HE1 0.14 -0.04 -0.04 -0.04 7.75 7.77 1lfzA1 ALA 88 H 0.02 0.82 -0.16 -0.55 8.40 8.54 1lfzA1 ALA 88 HA -0.51 -0.01 0.53 -0.75 4.34 3.59 1lfzA1 ALA 88 HB3 -0.29 -0.01 0.12 -0.04 1.41 1.19 1lfzA1 HIS 89 H 0.25 0.09 0.18 -0.55 8.41 8.39 1lfzA1 HIS 89 HA -0.05 -0.03 0.34 -0.75 4.63 4.13 1lfzA1 HIS 89 HB2 -0.05 0.15 0.22 -0.04 3.26 3.54 1lfzA1 HIS 89 HB3 -0.03 -0.07 0.01 -0.04 3.20 3.07 1lfzA1 HIS 89 HD2 -0.02 -0.05 0.04 -0.04 6.97 6.89 1lfzA1 HIS 89 HE1 -0.06 0.06 0.06 -0.04 7.75 7.76 1lfzA1 LYS 90 H 0.05 0.39 0.04 -0.55 8.42 8.35 1lfzA1 LYS 90 HA 0.02 0.04 0.61 -0.75 4.32 4.24 1lfzA1 LYS 90 HB2 0.01 -0.08 0.10 -0.04 1.87 1.87 1lfzA1 LYS 90 HB3 -0.01 0.04 0.25 -0.04 1.79 2.03 1lfzA1 LYS 90 HG2 -0.03 0.03 -0.15 -0.04 1.46 1.28 1lfzA1 LYS 90 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1lfzA1 LYS 90 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 1lfzA1 LYS 90 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1lfzA1 LYS 90 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1lfzA1 LYS 90 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1lfzA1 LEU 91 H -0.03 0.44 0.09 -0.55 8.37 8.32 1lfzA1 LEU 91 HA -0.02 -0.00 0.41 -0.75 4.35 3.99 1lfzA1 LEU 91 HB2 -0.08 0.12 0.02 -0.04 1.64 1.65 1lfzA1 LEU 91 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.53 1lfzA1 LEU 91 HG -0.10 -0.06 -0.03 -0.04 1.64 1.41 1lfzA1 LEU 91 HD13 -0.33 -0.03 -0.11 -0.04 0.93 0.42 1lfzA1 LEU 91 HD23 -0.12 -0.01 0.02 -0.04 0.89 0.73 1lfzA1 ARG 92 H 0.05 0.50 -0.40 -0.55 8.46 8.06 1lfzA1 ARG 92 HA 0.17 0.05 0.31 -0.75 4.34 4.12 1lfzA1 ARG 92 HB2 0.08 0.08 -0.04 -0.04 1.90 1.99 1lfzA1 ARG 92 HB3 0.12 -0.14 0.10 -0.04 1.80 1.83 1lfzA1 ARG 92 HG2 0.03 0.27 -0.18 -0.04 1.67 1.75 1lfzA1 ARG 92 HG3 0.03 -0.13 -0.02 -0.04 1.67 1.50 1lfzA1 ARG 92 HD2 0.07 -0.15 -0.00 -0.04 3.22 3.10 1lfzA1 ARG 92 HD3 0.06 0.13 -0.03 -0.04 3.22 3.34 1lfzA1 VAL 93 H 0.27 0.45 0.09 -0.55 8.24 8.50 1lfzA1 VAL 93 HA 0.18 0.15 0.83 -0.75 4.13 4.54 1lfzA1 VAL 93 HB 0.36 -0.01 -0.02 -0.04 2.12 2.42 1lfzA1 VAL 93 HG13 -0.53 0.01 -0.18 -0.04 0.97 0.22 1lfzA1 VAL 93 HG23 -0.00 0.04 -0.10 -0.04 0.95 0.85 1lfzA1 ASP 94 H 0.28 0.18 0.14 -0.55 8.40 8.45 1lfzA1 ASP 94 HA 0.06 0.12 0.42 -0.75 4.63 4.48 1lfzA1 ASP 94 HB2 0.20 0.13 0.16 -0.04 2.71 3.16 1lfzA1 ASP 94 HB3 0.09 -0.16 0.09 -0.04 2.70 2.67 1lfzA1 PRO 95 HA 0.44 0.13 0.35 -0.51 4.44 4.86 1lfzA1 PRO 95 HB2 -0.01 -0.06 0.04 -0.04 2.28 2.22 1lfzA1 PRO 95 HB3 0.05 0.05 0.02 -0.04 2.02 2.09 1lfzA1 PRO 95 HG2 -0.29 0.03 0.07 -0.04 2.03 1.80 1lfzA1 PRO 95 HG3 -0.25 0.17 0.08 -0.04 2.03 1.98 1lfzA1 PRO 95 HD2 -0.08 0.01 0.21 -0.04 3.68 3.77 1lfzA1 PRO 95 HD3 -0.16 0.28 0.26 -0.04 3.65 3.99 1lfzA1 VAL 96 H 0.02 0.18 -0.16 -0.55 8.24 7.73 1lfzA1 VAL 96 HA 0.01 0.07 0.34 -0.75 4.13 3.80 1lfzA1 VAL 96 HB -0.00 0.05 0.08 -0.04 2.12 2.20 1lfzA1 VAL 96 HG13 0.02 0.02 -0.07 -0.04 0.97 0.89 1lfzA1 VAL 96 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.77 1lfzA1 ASN 97 H -0.02 0.32 -0.51 -0.55 8.53 7.77 1lfzA1 ASN 97 HA -0.10 -0.05 0.34 -0.75 4.76 4.19 1lfzA1 ASN 97 HB2 -0.27 0.41 0.02 -0.04 2.88 3.00 1lfzA1 ASN 97 HB3 -0.27 -0.03 0.02 -0.04 2.79 2.47 1lfzA1 ASN 97 HD21 0.33 0.01 -0.03 -0.04 7.03 7.30 1lfzA1 ASN 97 HD22 -0.18 0.07 0.03 -0.04 7.74 7.61 1lfzA1 PHE 98 H 0.08 0.79 -0.44 -0.55 8.34 8.22 1lfzA1 PHE 98 HA -0.03 0.03 0.53 -0.75 4.62 4.40 1lfzA1 PHE 98 HB2 -0.02 0.21 0.04 -0.04 3.15 3.35 1lfzA1 PHE 98 HB3 -0.04 -0.09 0.06 -0.04 3.06 2.94 1lfzA1 PHE 98 HD2 -0.02 -0.03 -0.03 -0.04 7.28 7.17 1lfzA1 PHE 98 HE2 -0.08 0.05 -0.16 -0.04 7.38 7.14 1lfzA1 PHE 98 HZ 0.09 0.01 -0.13 -0.04 7.32 7.25 1lfzA1 LYS 99 H 0.01 0.72 -0.22 -0.55 8.42 8.38 1lfzA1 LYS 99 HA 0.02 0.10 0.57 -0.75 4.32 4.26 1lfzA1 LYS 99 HB2 -0.06 0.20 0.26 -0.04 1.87 2.24 1lfzA1 LYS 99 HB3 -0.06 -0.04 -0.02 -0.04 1.79 1.62 1lfzA1 LYS 99 HG2 0.00 0.00 -0.04 -0.04 1.46 1.39 1lfzA1 LYS 99 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 1lfzA1 LYS 99 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 1lfzA1 LYS 99 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.57 1lfzA1 LYS 99 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1lfzA1 LYS 99 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1lfzA1 LEU 100 H -0.15 0.35 0.05 -0.55 8.37 8.08 1lfzA1 LEU 100 HA -0.35 0.03 0.29 -0.75 4.35 3.56 1lfzA1 LEU 100 HB2 -0.20 0.07 0.10 -0.04 1.64 1.57 1lfzA1 LEU 100 HB3 -0.69 0.01 0.04 -0.04 1.64 0.96 1lfzA1 LEU 100 HG -0.21 0.14 -0.00 -0.04 1.64 1.53 1lfzA1 LEU 100 HD13 -0.15 0.00 -0.03 -0.04 0.93 0.70 1lfzA1 LEU 100 HD23 -0.72 -0.01 -0.01 -0.04 0.89 0.11 1lfzA1 LEU 101 H -0.08 0.49 -0.23 -0.55 8.37 8.00 1lfzA1 LEU 101 HA -0.03 0.02 0.40 -0.75 4.35 3.99 1lfzA1 LEU 101 HB2 -0.08 0.08 0.09 -0.04 1.64 1.70 1lfzA1 LEU 101 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 1lfzA1 LEU 101 HG 0.03 -0.02 -0.25 -0.04 1.64 1.36 1lfzA1 LEU 101 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.73 1lfzA1 LEU 101 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 1lfzA1 SER 102 H 0.04 0.32 -0.30 -0.55 8.46 7.98 1lfzA1 SER 102 HA 0.08 -0.08 0.26 -0.75 4.49 4.00 1lfzA1 SER 102 HB2 0.06 0.21 0.19 -0.04 3.95 4.37 1lfzA1 SER 102 HB3 0.07 -0.11 0.05 -0.04 3.93 3.90 1lfzA1 HIS 103 H 0.10 0.33 -1.11 -0.55 8.41 7.18 1lfzA1 HIS 103 HA 0.05 0.05 0.65 -0.75 4.63 4.63 1lfzA1 HIS 103 HB2 -0.02 -0.02 -0.03 -0.04 3.26 3.15 1lfzA1 HIS 103 HB3 -0.02 0.22 0.22 -0.04 3.20 3.58 1lfzA1 HIS 103 HD2 0.08 -0.02 0.02 -0.04 6.97 7.00 1lfzA1 HIS 103 HE1 0.15 0.01 -0.05 -0.04 7.75 7.81 1lfzA1 CYS 104 H 0.04 0.58 0.26 -0.55 8.50 8.83 1lfzA1 CYS 104 HA -0.21 -0.03 0.39 -0.75 4.58 3.98 1lfzA1 CYS 104 HB2 -0.02 0.08 0.17 -0.04 2.97 3.16 1lfzA1 CYS 104 HB3 -0.05 -0.01 0.14 -0.04 2.97 3.01 1lfzA1 LEU 105 H 0.03 0.64 -0.39 -0.55 8.37 8.11 1lfzA1 LEU 105 HA 0.06 0.02 0.39 -0.75 4.35 4.06 1lfzA1 LEU 105 HB2 0.09 0.12 -0.09 -0.04 1.64 1.71 1lfzA1 LEU 105 HB3 0.14 0.06 -0.11 -0.04 1.64 1.69 1lfzA1 LEU 105 HG 0.24 -0.02 -0.07 -0.04 1.64 1.75 1lfzA1 LEU 105 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.93 1lfzA1 LEU 105 HD23 0.12 -0.01 -0.11 -0.04 0.89 0.85 1lfzA1 LEU 106 H 0.07 0.43 -0.24 -0.55 8.37 8.08 1lfzA1 LEU 106 HA 0.12 0.00 0.46 -0.75 4.35 4.18 1lfzA1 LEU 106 HB2 0.15 0.17 0.20 -0.04 1.64 2.12 1lfzA1 LEU 106 HB3 0.18 -0.07 0.01 -0.04 1.64 1.72 1lfzA1 LEU 106 HG 0.18 0.18 0.10 -0.04 1.64 2.06 1lfzA1 LEU 106 HD13 0.26 -0.03 0.05 -0.04 0.93 1.17 1lfzA1 LEU 106 HD23 0.26 -0.03 -0.09 -0.04 0.89 0.99 1lfzA1 VAL 107 H -0.15 0.60 -0.03 -0.55 8.24 8.10 1lfzA1 VAL 107 HA -0.24 0.03 0.41 -0.75 4.13 3.58 1lfzA1 VAL 107 HB -0.25 0.05 0.10 -0.04 2.12 1.98 1lfzA1 VAL 107 HG13 -0.19 -0.01 -0.09 -0.04 0.97 0.64 1lfzA1 VAL 107 HG23 -0.46 0.03 -0.06 -0.04 0.95 0.42 1lfzA1 THR 108 H -0.16 0.56 -0.33 -0.55 8.28 7.81 1lfzA1 THR 108 HA -0.33 0.02 0.36 -0.75 4.39 3.69 1lfzA1 THR 108 HB -0.08 0.16 0.19 -0.04 4.32 4.54 1lfzA1 THR 108 HG23 -0.19 0.00 -0.14 -0.04 1.22 0.86 1lfzA1 LEU 109 H -0.12 0.59 -0.05 -0.55 8.37 8.24 1lfzA1 LEU 109 HA -0.17 0.00 0.34 -0.75 4.35 3.77 1lfzA1 LEU 109 HB2 0.04 0.09 0.19 -0.04 1.64 1.93 1lfzA1 LEU 109 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.56 1lfzA1 LEU 109 HG 0.14 0.00 -0.03 -0.04 1.64 1.70 1lfzA1 LEU 109 HD13 0.20 0.02 -0.05 -0.04 0.93 1.06 1lfzA1 LEU 109 HD23 0.35 -0.02 -0.10 -0.04 0.89 1.07 1lfzA1 ALA 110 H -0.52 0.58 -0.38 -0.55 8.40 7.53 1lfzA1 ALA 110 HA -1.16 0.02 0.36 -0.75 4.34 2.80 1lfzA1 ALA 110 HB3 -1.00 0.03 0.09 -0.04 1.41 0.48 1lfzA1 ALA 111 H -0.47 0.41 -0.41 -0.55 8.40 7.39 1lfzA1 ALA 111 HA -0.29 0.06 0.53 -0.75 4.34 3.89 1lfzA1 ALA 111 HB3 -0.44 -0.00 0.12 -0.04 1.41 1.05 1lfzA1 HIS 112 H -0.29 0.22 -0.54 -0.55 8.41 7.26 1lfzA1 HIS 112 HA -0.17 0.13 0.85 -0.75 4.63 4.69 1lfzA1 HIS 112 HB2 -0.50 0.05 0.00 -0.04 3.26 2.78 1lfzA1 HIS 112 HB3 -0.22 -0.06 0.02 -0.04 3.20 2.89 1lfzA1 HIS 112 HD2 -1.53 -0.05 -0.16 -0.04 6.97 5.18 1lfzA1 HIS 112 HE1 -0.15 -0.06 -0.02 -0.04 7.75 7.47 1lfzA1 LEU 113 H -0.11 0.52 0.04 -0.55 8.37 8.28 1lfzA1 LEU 113 HA 0.03 0.15 0.90 -0.75 4.35 4.68 1lfzA1 LEU 113 HB2 0.07 0.04 0.17 -0.04 1.64 1.88 1lfzA1 LEU 113 HB3 0.08 -0.14 0.07 -0.04 1.64 1.61 1lfzA1 LEU 113 HG 0.05 -0.02 -0.09 -0.04 1.64 1.55 1lfzA1 LEU 113 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 1lfzA1 LEU 113 HD23 0.08 0.04 -0.10 -0.04 0.89 0.87 1lfzA1 PRO 114 HA 0.01 0.19 0.52 -0.51 4.44 4.65 1lfzA1 PRO 114 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.22 1lfzA1 PRO 114 HB3 -0.03 0.10 0.02 -0.04 2.02 2.07 1lfzA1 PRO 114 HG2 0.02 -0.11 0.09 -0.04 2.03 1.98 1lfzA1 PRO 114 HG3 0.00 0.07 0.01 -0.04 2.03 2.07 1lfzA1 PRO 114 HD2 0.02 0.13 0.17 -0.04 3.68 3.95 1lfzA1 PRO 114 HD3 -0.01 0.22 -0.44 -0.04 3.65 3.38 1lfzA1 ALA 115 H 0.04 0.16 -0.04 -0.55 8.40 8.01 1lfzA1 ALA 115 HA 0.04 0.09 0.41 -0.75 4.34 4.13 1lfzA1 ALA 115 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1lfzA1 GLU 116 H 0.07 0.11 -0.23 -0.55 8.60 8.01 1lfzA1 GLU 116 HA 0.06 0.19 0.86 -0.75 4.29 4.65 1lfzA1 GLU 116 HB2 0.07 -0.03 0.14 -0.04 2.09 2.23 1lfzA1 GLU 116 HB3 0.05 -0.00 0.01 -0.04 1.99 2.01 1lfzA1 GLU 116 HG2 0.10 0.10 -0.07 -0.04 2.34 2.43 1lfzA1 GLU 116 HG3 0.07 0.05 -0.03 -0.04 2.34 2.39 1lfzA1 PHE 117 H 0.20 0.33 -0.38 -0.55 8.34 7.94 1lfzA1 PHE 117 HA 0.03 0.05 0.56 -0.75 4.62 4.50 1lfzA1 PHE 117 HB2 -0.02 0.33 0.17 -0.04 3.15 3.59 1lfzA1 PHE 117 HB3 -0.01 0.02 0.17 -0.04 3.06 3.20 1lfzA1 PHE 117 HD2 -0.03 0.01 0.00 -0.04 7.28 7.22 1lfzA1 PHE 117 HE2 -0.21 -0.03 -0.01 -0.04 7.38 7.10 1lfzA1 PHE 117 HZ -0.66 -0.03 -0.04 -0.04 7.32 6.55 1lfzA1 THR 118 H 0.02 0.32 -0.79 -0.55 8.28 7.28 1lfzA1 THR 118 HA 0.02 0.17 0.33 -0.75 4.39 4.16 1lfzA1 THR 118 HB -0.00 -0.02 0.13 -0.04 4.32 4.38 1lfzA1 THR 118 HG23 0.02 0.04 0.04 -0.04 1.22 1.29 1lfzA1 PRO 119 HA -0.05 0.11 0.42 -0.51 4.44 4.42 1lfzA1 PRO 119 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.26 1lfzA1 PRO 119 HB3 -0.04 0.05 0.09 -0.04 2.02 2.09 1lfzA1 PRO 119 HG2 0.01 0.05 0.10 -0.04 2.03 2.14 1lfzA1 PRO 119 HG3 0.03 0.11 0.10 -0.04 2.03 2.23 1lfzA1 PRO 119 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 1lfzA1 PRO 119 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 1lfzA1 ALA 120 H -0.03 0.12 -0.28 -0.55 8.40 7.66 1lfzA1 ALA 120 HA -0.04 0.06 0.34 -0.75 4.34 3.95 1lfzA1 ALA 120 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 1lfzA1 VAL 121 H -0.05 0.12 -0.21 -0.55 8.24 7.55 1lfzA1 VAL 121 HA -0.01 -0.02 0.41 -0.75 4.13 3.75 1lfzA1 VAL 121 HB -0.09 0.09 0.18 -0.04 2.12 2.26 1lfzA1 VAL 121 HG13 0.04 0.03 -0.12 -0.04 0.97 0.88 1lfzA1 VAL 121 HG23 0.01 0.01 0.14 -0.04 0.95 1.07 1lfzA1 HIS 122 H -0.26 0.69 -0.13 -0.55 8.41 8.17 1lfzA1 HIS 122 HA -0.45 0.01 0.29 -0.75 4.63 3.72 1lfzA1 HIS 122 HB2 -1.02 0.17 -0.02 -0.04 3.26 2.36 1lfzA1 HIS 122 HB3 -0.30 0.03 0.13 -0.04 3.20 3.02 1lfzA1 HIS 122 HD2 -0.06 0.01 -0.02 -0.04 6.97 6.85 1lfzA1 HIS 122 HE1 0.14 -0.01 -0.05 -0.04 7.75 7.78 1lfzA1 ALA 123 H -0.09 0.67 -0.25 -0.55 8.40 8.18 1lfzA1 ALA 123 HA -0.09 -0.01 0.45 -0.75 4.34 3.93 1lfzA1 ALA 123 HB3 -0.09 0.00 0.10 -0.04 1.41 1.39 1lfzA1 SER 124 H -0.01 0.61 0.04 -0.55 8.46 8.56 1lfzA1 SER 124 HA 0.02 -0.12 0.41 -0.75 4.49 4.04 1lfzA1 SER 124 HB2 0.01 0.09 0.28 -0.04 3.95 4.29 1lfzA1 SER 124 HB3 0.02 -0.11 0.10 -0.04 3.93 3.90 1lfzA1 LEU 125 H 0.05 1.33 -0.09 -0.55 8.37 9.12 1lfzA1 LEU 125 HA 0.14 -0.07 0.31 -0.75 4.35 3.97 1lfzA1 LEU 125 HB2 0.09 0.09 -0.20 -0.04 1.64 1.57 1lfzA1 LEU 125 HB3 0.17 0.07 -0.02 -0.04 1.64 1.82 1lfzA1 LEU 125 HG 0.25 -0.02 -0.10 -0.04 1.64 1.73 1lfzA1 LEU 125 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 1lfzA1 LEU 125 HD23 0.23 0.00 -0.12 -0.04 0.89 0.96 1lfzA1 ASP 126 H 0.14 0.79 -0.01 -0.55 8.40 8.78 1lfzA1 ASP 126 HA 0.15 -0.00 0.39 -0.75 4.63 4.41 1lfzA1 ASP 126 HB2 0.17 0.02 0.15 -0.04 2.71 3.01 1lfzA1 ASP 126 HB3 0.07 0.13 0.27 -0.04 2.70 3.13 1lfzA1 LYS 127 H 0.06 0.56 -0.04 -0.55 8.42 8.44 1lfzA1 LYS 127 HA 0.02 -0.03 0.34 -0.75 4.32 3.90 1lfzA1 LYS 127 HB2 0.07 0.22 0.16 -0.04 1.87 2.28 1lfzA1 LYS 127 HB3 0.03 -0.09 0.05 -0.04 1.79 1.75 1lfzA1 LYS 127 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 1lfzA1 LYS 127 HG3 0.02 0.35 0.08 -0.04 1.46 1.88 1lfzA1 LYS 127 HD2 0.02 -0.07 0.08 -0.04 1.69 1.68 1lfzA1 LYS 127 HD3 0.01 -0.04 0.05 -0.04 1.68 1.65 1lfzA1 LYS 127 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 1lfzA1 LYS 127 HE3 -0.00 0.02 -0.14 -0.04 2.99 2.83 1lfzA1 PHE 128 H 0.20 0.46 -0.30 -0.55 8.34 8.14 1lfzA1 PHE 128 HA -0.03 -0.02 0.38 -0.75 4.62 4.20 1lfzA1 PHE 128 HB2 -0.02 -0.05 0.08 -0.04 3.15 3.12 1lfzA1 PHE 128 HB3 -0.00 0.28 0.23 -0.04 3.06 3.53 1lfzA1 PHE 128 HD2 -0.07 0.01 -0.05 -0.04 7.28 7.12 1lfzA1 PHE 128 HE2 -0.26 0.04 -0.14 -0.04 7.38 6.97 1lfzA1 PHE 128 HZ -0.27 0.08 -0.14 -0.04 7.32 6.95 1lfzA1 LEU 129 H 0.12 0.56 0.11 -0.55 8.37 8.61 1lfzA1 LEU 129 HA -0.31 -0.04 0.45 -0.75 4.35 3.69 1lfzA1 LEU 129 HB2 0.06 0.15 0.17 -0.04 1.64 1.99 1lfzA1 LEU 129 HB3 0.02 -0.07 0.12 -0.04 1.64 1.66 1lfzA1 LEU 129 HG 0.23 0.08 0.05 -0.04 1.64 1.96 1lfzA1 LEU 129 HD13 0.16 -0.01 0.00 -0.04 0.93 1.04 1lfzA1 LEU 129 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1lfzA1 ALA 130 H -0.02 0.71 -0.33 -0.55 8.40 8.21 1lfzA1 ALA 130 HA -0.04 -0.03 0.39 -0.75 4.34 3.90 1lfzA1 ALA 130 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1lfzA1 SER 131 H -0.11 0.81 0.08 -0.55 8.46 8.69 1lfzA1 SER 131 HA -0.09 -0.03 0.44 -0.75 4.49 4.06 1lfzA1 SER 131 HB2 -0.16 0.12 0.17 -0.04 3.95 4.03 1lfzA1 SER 131 HB3 -0.09 -0.06 0.03 -0.04 3.93 3.77 1lfzA1 VAL 132 H -0.37 0.59 -0.17 -0.55 8.24 7.75 1lfzA1 VAL 132 HA -0.28 -0.01 0.43 -0.75 4.13 3.51 1lfzA1 VAL 132 HB -0.33 0.11 0.25 -0.04 2.12 2.11 1lfzA1 VAL 132 HG13 -0.19 -0.02 -0.15 -0.04 0.97 0.57 1lfzA1 VAL 132 HG23 -0.80 0.03 -0.02 -0.04 0.95 0.12 1lfzA1 SER 133 H -0.16 0.84 0.07 -0.55 8.46 8.67 1lfzA1 SER 133 HA -0.39 -0.04 0.30 -0.75 4.49 3.60 1lfzA1 SER 133 HB2 -0.08 0.04 0.11 -0.04 3.95 3.98 1lfzA1 SER 133 HB3 -0.05 -0.08 -0.03 -0.04 3.93 3.73 1lfzA1 THR 134 H -0.13 0.73 -0.17 -0.55 8.28 8.16 1lfzA1 THR 134 HA -0.10 -0.04 0.28 -0.75 4.39 3.78 1lfzA1 THR 134 HB -0.10 0.14 0.15 -0.04 4.32 4.48 1lfzA1 THR 134 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.00 1lfzA1 VAL 135 H -0.15 0.62 -0.20 -0.55 8.24 7.96 1lfzA1 VAL 135 HA -0.09 -0.03 0.49 -0.75 4.13 3.75 1lfzA1 VAL 135 HB -0.15 0.19 0.20 -0.04 2.12 2.32 1lfzA1 VAL 135 HG13 -0.08 -0.05 -0.17 -0.04 0.97 0.63 1lfzA1 VAL 135 HG23 -0.08 0.03 0.08 -0.04 0.95 0.94 1lfzA1 LEU 136 H -0.27 0.73 0.01 -0.55 8.37 8.30 1lfzA1 LEU 136 HA -0.19 -0.10 0.32 -0.75 4.35 3.62 1lfzA1 LEU 136 HB2 -0.84 0.10 0.06 -0.04 1.64 0.91 1lfzA1 LEU 136 HB3 -0.54 -0.05 -0.01 -0.04 1.64 1.00 1lfzA1 LEU 136 HG -0.25 0.16 -0.13 -0.04 1.64 1.38 1lfzA1 LEU 136 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.62 1lfzA1 LEU 136 HD23 -0.14 -0.04 -0.10 -0.04 0.89 0.57 1lfzA1 THR 137 H -0.26 0.53 -0.54 -0.55 8.28 7.46 1lfzA1 THR 137 HA 0.01 0.20 0.85 -0.75 4.39 4.70 1lfzA1 THR 137 HB 0.17 -0.09 0.05 -0.04 4.32 4.41 1lfzA1 THR 137 HG23 -0.17 -0.01 -0.14 -0.04 1.22 0.86 1lfzA1 SER 138 H -0.09 0.35 -0.11 -0.55 8.46 8.06 1lfzA1 SER 138 HA 0.00 -0.05 0.47 -0.75 4.49 4.16 1lfzA1 SER 138 HB2 -0.02 -0.10 0.13 -0.04 3.95 3.92 1lfzA1 SER 138 HB3 -0.05 0.06 0.17 -0.04 3.93 4.07 1lfzA1 LYS 139 H -0.06 0.24 -0.55 -0.55 8.42 7.50 1lfzA1 LYS 139 HA 0.02 0.10 0.47 -0.75 4.32 4.16 1lfzA1 LYS 139 HB2 -0.04 -0.07 -0.06 -0.04 1.87 1.66 1lfzA1 LYS 139 HB3 -0.05 0.10 -0.02 -0.04 1.79 1.77 1lfzA1 LYS 139 HG2 -0.04 -0.05 -0.08 -0.04 1.46 1.24 1lfzA1 LYS 139 HG3 0.22 0.04 0.08 -0.04 1.46 1.76 1lfzA1 LYS 139 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.50 1lfzA1 LYS 139 HD3 -0.10 -0.03 -0.02 -0.04 1.68 1.50 1lfzA1 LYS 139 HE2 0.03 0.12 -0.01 -0.04 2.99 3.08 1lfzA1 LYS 139 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.85 1lfzA1 TYR 140 H 0.10 -0.06 -0.97 -0.55 8.29 6.81 1lfzA1 TYR 140 HA -0.01 0.09 0.72 -0.75 4.56 4.61 1lfzA1 TYR 140 HB2 -0.01 0.55 0.15 -0.04 3.06 3.70 1lfzA1 TYR 140 HB3 -0.00 -0.12 -0.06 -0.04 2.98 2.76 1lfzA1 TYR 140 HD2 -0.01 -0.03 0.07 -0.04 7.15 7.14 1lfzA1 TYR 140 HE2 0.09 0.02 -0.03 -0.04 6.85 6.89 1lfzA1 ARG 141 H 0.10 0.02 0.00 -0.55 8.46 8.03 1lfzA1 ARG 141 HA 0.05 0.09 0.31 -0.75 4.34 4.04 1lfzA1 ARG 141 HB2 0.02 0.09 0.17 -0.04 1.90 2.15 1lfzA1 ARG 141 HB3 0.02 -0.04 0.09 -0.04 1.80 1.83 1lfzA1 ARG 141 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 1lfzA1 ARG 141 HG3 0.05 0.07 0.12 -0.04 1.67 1.87 1lfzA1 ARG 141 HD2 0.00 -0.00 0.07 -0.04 3.22 3.24 1lfzA1 ARG 141 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15