============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 7 0.840 -20.432 -5.830 31.638 -99.200 -91.000 HIS 13 0.900 -23.804 1.736 34.067 -99.200 -91.000 PHE 14 1.000 -23.758 -3.756 27.702 -99.200 -91.000 HIS 33 0.900 -26.779 6.453 19.607 -99.200 -91.000 TYR 47 0.840 -7.082 5.651 15.367 -99.200 -91.000 TYR 56 0.840 -12.208 7.181 14.214 -99.200 -91.000 TYR 65 0.840 -13.001 14.965 22.168 -99.200 -91.000 PHE 76 1.000 -8.590 6.355 23.837 -99.200 -91.000 HIS 84 0.900 -6.909 -13.593 33.143 -99.200 -91.000 TYR 85 0.840 -12.740 -7.607 33.928 -99.200 -91.000 TYR 88 0.840 -9.750 -0.541 25.642 -99.200 -91.000 HIS 93 0.900 -3.897 13.822 27.398 -99.200 -91.000 TRP 98 1.040 -5.171 11.972 32.850 -99.200 -91.000 TRP6 98 1.020 -5.319 13.879 31.466 -99.200 -91.000 PHE 99 1.000 -5.053 3.298 32.734 -99.200 -91.000 HIS 115 0.900 -2.656 5.298 39.550 -99.200 -91.000 TYR 116 0.840 -1.932 -1.111 36.614 -99.200 -91.000 PHE 123 1.000 -14.253 0.546 29.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axmA1 LYS 9 HA 0.02 -0.08 0.24 -0.75 4.32 3.75 1axmA1 LYS 10 H 0.01 0.41 0.16 -0.55 8.42 8.44 1axmA1 LYS 10 HA -0.00 0.07 0.49 -0.75 4.32 4.12 1axmA1 PRO 11 HA -0.01 0.08 0.37 -0.51 4.44 4.37 1axmA1 PRO 11 HB2 -0.03 0.01 -0.07 -0.04 2.28 2.15 1axmA1 PRO 11 HB3 -0.03 -0.03 -0.08 -0.04 2.02 1.84 1axmA1 PRO 11 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 1axmA1 PRO 11 HG3 -0.03 0.02 0.02 -0.04 2.03 2.00 1axmA1 PRO 11 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1axmA1 PRO 11 HD3 -0.02 0.11 0.12 -0.04 3.65 3.82 1axmA1 LYS 12 H -0.01 0.73 0.43 -0.55 8.42 9.02 1axmA1 LYS 12 HA -0.01 0.13 0.90 -0.75 4.32 4.59 1axmA1 LYS 12 HB2 0.02 -0.06 0.12 -0.04 1.87 1.91 1axmA1 LYS 12 HB3 0.04 -0.05 0.19 -0.04 1.79 1.92 1axmA1 LYS 12 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 1axmA1 LYS 12 HG3 0.01 0.21 -0.12 -0.04 1.46 1.53 1axmA1 LYS 12 HD2 0.05 -0.07 -0.01 -0.04 1.69 1.62 1axmA1 LYS 12 HD3 0.06 -0.00 -0.12 -0.04 1.68 1.57 1axmA1 LYS 12 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 1axmA1 LYS 12 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1axmA1 LEU 13 H 0.02 0.57 0.34 -0.55 8.37 8.75 1axmA1 LEU 13 HA -0.00 0.28 0.79 -0.75 4.35 4.66 1axmA1 LEU 13 HB2 -0.06 -0.05 0.10 -0.04 1.64 1.59 1axmA1 LEU 13 HB3 -0.20 -0.02 0.04 -0.04 1.64 1.42 1axmA1 LEU 13 HG -0.11 -0.03 -0.50 -0.04 1.64 0.96 1axmA1 LEU 13 HD13 -0.26 -0.01 -0.26 -0.04 0.93 0.36 1axmA1 LEU 13 HD23 -0.32 0.05 -0.11 -0.04 0.89 0.48 1axmA1 LEU 14 H 0.14 0.26 0.11 -0.55 8.37 8.33 1axmA1 LEU 14 HA 0.26 0.23 0.92 -0.75 4.35 5.00 1axmA1 LEU 14 HB2 0.07 -0.04 0.18 -0.04 1.64 1.81 1axmA1 LEU 14 HB3 0.19 0.02 0.00 -0.04 1.64 1.82 1axmA1 LEU 14 HG -0.02 -0.03 -0.27 -0.04 1.64 1.28 1axmA1 LEU 14 HD13 -0.40 0.00 -0.13 -0.04 0.93 0.36 1axmA1 LEU 14 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 1axmA1 TYR 15 H 0.46 0.58 0.16 -0.55 8.29 8.94 1axmA1 TYR 15 HA 0.32 0.26 0.90 -0.75 4.56 5.29 1axmA1 TYR 15 HB2 0.72 -0.03 -0.01 -0.04 3.06 3.70 1axmA1 TYR 15 HB3 0.29 0.08 0.19 -0.04 2.98 3.50 1axmA1 TYR 15 HD2 -0.23 -0.01 -0.17 -0.04 7.15 6.69 1axmA1 TYR 15 HE2 -0.10 0.02 -0.13 -0.04 6.85 6.61 1axmA1 CYS 16 H -0.30 0.76 0.28 -0.55 8.50 8.70 1axmA1 CYS 16 HA -0.61 0.17 0.88 -0.75 4.58 4.27 1axmA1 CYS 16 HB2 -0.57 -0.02 -0.02 -0.04 2.97 2.32 1axmA1 CYS 16 HB3 -0.34 -0.03 0.11 -0.04 2.97 2.67 1axmA1 SER 17 H -0.47 0.51 0.27 -0.55 8.46 8.21 1axmA1 SER 17 HA -0.32 0.02 0.31 -0.75 4.49 3.74 1axmA1 SER 17 HB2 -0.22 -0.05 0.02 -0.04 3.95 3.65 1axmA1 SER 17 HB3 -0.40 0.03 0.12 -0.04 3.93 3.64 1axmA1 ASN 18 H -0.34 0.26 -0.08 -0.55 8.53 7.83 1axmA1 ASN 18 HA -0.15 -0.02 0.48 -0.75 4.76 4.31 1axmA1 ASN 18 HB2 -0.18 -0.02 -0.31 -0.04 2.88 2.32 1axmA1 ASN 18 HB3 -0.20 0.09 0.06 -0.04 2.79 2.70 1axmA1 ASN 18 HD21 -0.06 -0.18 -0.01 -0.04 7.03 6.74 1axmA1 ASN 18 HD22 -0.10 0.07 -0.01 -0.04 7.74 7.66 1axmA1 GLY 19 H -0.12 0.14 0.24 -0.55 8.43 8.14 1axmA1 GLY 19 HA2 -0.10 -0.05 0.41 -0.51 4.01 3.76 1axmA1 GLY 19 HA3 -0.01 0.22 0.62 -0.51 4.01 4.33 1axmA1 GLY 20 H -0.32 0.35 -0.72 -0.55 8.43 7.20 1axmA1 GLY 20 HA2 -0.51 0.07 0.24 -0.51 4.01 3.30 1axmA1 GLY 20 HA3 -0.14 -0.05 0.40 -0.51 4.01 3.71 1axmA1 HIS 21 H -0.29 0.26 0.03 -0.55 8.41 7.87 1axmA1 HIS 21 HA -0.27 0.20 0.70 -0.75 4.63 4.50 1axmA1 HIS 21 HB2 -0.11 0.02 -0.16 -0.04 3.26 2.96 1axmA1 HIS 21 HB3 -0.06 -0.18 -0.12 -0.04 3.20 2.81 1axmA1 HIS 21 HD2 -0.13 0.12 -0.18 -0.04 6.97 6.73 1axmA1 HIS 21 HE1 -0.04 -0.04 -0.20 -0.04 7.75 7.43 1axmA1 PHE 22 H 0.11 0.79 0.41 -0.55 8.34 9.09 1axmA1 PHE 22 HA 0.19 0.22 0.88 -0.75 4.62 5.15 1axmA1 PHE 22 HB2 0.12 -0.02 0.10 -0.04 3.15 3.30 1axmA1 PHE 22 HB3 0.12 0.05 0.04 -0.04 3.06 3.23 1axmA1 PHE 22 HD2 0.19 -0.00 -0.27 -0.04 7.28 7.15 1axmA1 PHE 22 HE2 0.05 -0.03 -0.10 -0.04 7.38 7.26 1axmA1 PHE 22 HZ -0.05 -0.01 -0.06 -0.04 7.32 7.17 1axmA1 LEU 23 H 0.31 0.57 0.37 -0.55 8.37 9.07 1axmA1 LEU 23 HA 0.14 0.17 0.56 -0.75 4.35 4.48 1axmA1 LEU 23 HB2 0.19 0.04 0.15 -0.04 1.64 1.98 1axmA1 LEU 23 HB3 0.06 -0.10 0.13 -0.04 1.64 1.69 1axmA1 LEU 23 HG -0.04 -0.03 -0.19 -0.04 1.64 1.34 1axmA1 LEU 23 HD13 0.04 -0.01 0.09 -0.04 0.93 1.00 1axmA1 LEU 23 HD23 -0.33 -0.02 -0.09 -0.04 0.89 0.41 1axmA1 ARG 24 H 0.06 0.55 0.32 -0.55 8.46 8.83 1axmA1 ARG 24 HA 0.08 0.32 0.91 -0.75 4.34 4.90 1axmA1 ARG 24 HB2 0.10 0.08 -0.39 -0.04 1.90 1.65 1axmA1 ARG 24 HB3 0.05 -0.08 -0.27 -0.04 1.80 1.46 1axmA1 ARG 24 HG2 0.00 -0.09 -0.39 -0.04 1.67 1.15 1axmA1 ARG 24 HG3 0.08 0.10 -0.19 -0.04 1.67 1.63 1axmA1 ARG 24 HD2 -0.00 -0.08 -0.20 -0.04 3.22 2.90 1axmA1 ARG 24 HD3 0.08 0.02 -0.25 -0.04 3.22 3.03 1axmA1 ILE 25 H 0.08 0.46 0.06 -0.55 8.25 8.30 1axmA1 ILE 25 HA 0.03 0.19 0.78 -0.75 4.18 4.43 1axmA1 ILE 25 HB 0.06 -0.06 0.11 -0.04 1.89 1.95 1axmA1 ILE 25 HG12 0.01 0.05 -0.25 -0.04 1.49 1.25 1axmA1 ILE 25 HG13 0.01 -0.04 -0.38 -0.04 1.21 0.77 1axmA1 ILE 25 HG23 0.05 0.02 -0.24 -0.04 0.93 0.72 1axmA1 ILE 25 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 1axmA1 LEU 26 H -0.00 0.59 0.04 -0.55 8.37 8.45 1axmA1 LEU 26 HA -0.24 0.07 0.44 -0.75 4.35 3.87 1axmA1 LEU 26 HB2 -0.02 -0.08 0.07 -0.04 1.64 1.57 1axmA1 LEU 26 HB3 -0.09 -0.05 0.02 -0.04 1.64 1.48 1axmA1 LEU 26 HG -0.04 0.13 -0.05 -0.04 1.64 1.64 1axmA1 LEU 26 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1axmA1 LEU 26 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.61 1axmA1 PRO 27 HA 0.10 0.10 0.30 -0.51 4.44 4.43 1axmA1 PRO 27 HB2 0.06 0.06 0.04 -0.04 2.28 2.40 1axmA1 PRO 27 HB3 0.17 0.05 0.13 -0.04 2.02 2.34 1axmA1 PRO 27 HG2 -0.00 -0.01 0.04 -0.04 2.03 2.02 1axmA1 PRO 27 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 1axmA1 PRO 27 HD2 -0.20 0.05 0.17 -0.04 3.68 3.67 1axmA1 PRO 27 HD3 -0.30 0.16 0.19 -0.04 3.65 3.65 1axmA1 ASP 28 H 0.00 0.02 -0.56 -0.55 8.40 7.32 1axmA1 ASP 28 HA 0.03 0.19 0.54 -0.75 4.63 4.63 1axmA1 ASP 28 HB2 0.01 0.03 0.18 -0.04 2.71 2.89 1axmA1 ASP 28 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 1axmA1 GLY 29 H 0.06 0.43 -0.47 -0.55 8.43 7.90 1axmA1 GLY 29 HA2 0.10 0.01 0.34 -0.51 4.01 3.95 1axmA1 GLY 29 HA3 0.09 0.12 0.42 -0.51 4.01 4.14 1axmA1 THR 30 H 0.03 0.03 -0.50 -0.55 8.28 7.29 1axmA1 THR 30 HA 0.05 0.18 0.75 -0.75 4.39 4.61 1axmA1 THR 30 HB -0.00 -0.13 0.03 -0.04 4.32 4.17 1axmA1 THR 30 HG23 -0.00 0.00 -0.23 -0.04 1.22 0.95 1axmA1 VAL 31 H 0.04 0.27 0.18 -0.55 8.24 8.19 1axmA1 VAL 31 HA 0.02 0.30 0.94 -0.75 4.13 4.63 1axmA1 VAL 31 HB 0.02 -0.01 0.02 -0.04 2.12 2.11 1axmA1 VAL 31 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 1axmA1 VAL 31 HG23 0.03 0.00 -0.25 -0.04 0.95 0.68 1axmA1 ASP 32 H 0.01 0.56 0.32 -0.55 8.40 8.75 1axmA1 ASP 32 HA -0.02 0.06 0.56 -0.75 4.63 4.48 1axmA1 ASP 32 HB2 -0.05 -0.00 0.16 -0.04 2.71 2.77 1axmA1 ASP 32 HB3 -0.02 0.03 -0.22 -0.04 2.70 2.45 1axmA1 GLY 33 H -0.08 0.28 0.21 -0.55 8.43 8.29 1axmA1 GLY 33 HA2 0.06 0.33 0.82 -0.51 4.01 4.71 1axmA1 GLY 33 HA3 -0.06 0.04 0.22 -0.51 4.01 3.70 1axmA1 THR 34 H 0.16 0.46 0.32 -0.55 8.28 8.67 1axmA1 THR 34 HA 0.12 0.16 0.65 -0.75 4.39 4.56 1axmA1 THR 34 HB 0.07 0.09 -0.11 -0.04 4.32 4.34 1axmA1 THR 34 HG23 0.19 0.04 -0.15 -0.04 1.22 1.27 1axmA1 ARG 35 H 0.14 0.14 0.17 -0.55 8.46 8.36 1axmA1 ARG 35 HA -0.13 0.26 0.91 -0.75 4.34 4.62 1axmA1 ARG 35 HB2 0.02 -0.07 0.11 -0.04 1.90 1.92 1axmA1 ARG 35 HB3 -0.05 0.01 0.16 -0.04 1.80 1.88 1axmA1 ARG 35 HG2 -0.34 0.52 0.13 -0.04 1.67 1.94 1axmA1 ARG 35 HG3 -0.06 -0.15 -0.16 -0.04 1.67 1.26 1axmA1 ARG 35 HD2 -0.17 -0.01 -0.03 -0.04 3.22 2.96 1axmA1 ARG 35 HD3 -0.06 -0.11 0.03 -0.04 3.22 3.03 1axmA1 ASP 36 H 0.13 0.01 -0.04 -0.55 8.40 7.96 1axmA1 ASP 36 HA 0.11 0.08 0.56 -0.75 4.63 4.63 1axmA1 ASP 36 HB2 0.08 0.05 0.08 -0.04 2.71 2.87 1axmA1 ASP 36 HB3 0.10 -0.00 0.12 -0.04 2.70 2.88 1axmA1 ARG 37 H 0.18 0.25 0.24 -0.55 8.46 8.57 1axmA1 ARG 37 HA 0.11 0.14 0.38 -0.75 4.34 4.21 1axmA1 ARG 37 HB2 0.23 0.09 0.10 -0.04 1.90 2.28 1axmA1 ARG 37 HB3 0.10 -0.05 0.15 -0.04 1.80 1.96 1axmA1 ARG 37 HG2 0.00 0.01 -0.03 -0.04 1.67 1.60 1axmA1 ARG 37 HG3 -0.01 -0.01 -0.33 -0.04 1.67 1.28 1axmA1 ARG 37 HD2 -0.32 0.01 0.06 -0.04 3.22 2.93 1axmA1 ARG 37 HD3 -0.17 0.03 -0.01 -0.04 3.22 3.03 1axmA1 SER 38 H 0.07 0.02 -0.22 -0.55 8.46 7.79 1axmA1 SER 38 HA 0.02 0.18 0.45 -0.75 4.49 4.38 1axmA1 SER 38 HB2 0.04 -0.02 -0.02 -0.04 3.95 3.91 1axmA1 SER 38 HB3 0.02 0.03 0.11 -0.04 3.93 4.05 1axmA1 ASP 39 H 0.08 0.35 -0.89 -0.55 8.40 7.38 1axmA1 ASP 39 HA 0.09 0.03 0.52 -0.75 4.63 4.51 1axmA1 ASP 39 HB2 0.11 -0.02 0.04 -0.04 2.71 2.80 1axmA1 ASP 39 HB3 0.12 0.12 0.06 -0.04 2.70 2.95 1axmA1 GLN 40 H 0.12 0.17 0.12 -0.55 8.47 8.33 1axmA1 GLN 40 HA -0.01 0.16 0.52 -0.75 4.36 4.28 1axmA1 GLN 40 HB2 0.04 -0.02 0.12 -0.04 2.15 2.25 1axmA1 GLN 40 HB3 -0.11 0.01 0.23 -0.04 2.02 2.10 1axmA1 GLN 40 HG2 0.02 0.10 0.01 -0.04 2.40 2.48 1axmA1 GLN 40 HG3 0.01 -0.00 0.05 -0.04 2.39 2.41 1axmA1 GLN 40 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.91 1axmA1 GLN 40 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1axmA1 HIS 41 H 0.17 0.16 -0.68 -0.55 8.41 7.51 1axmA1 HIS 41 HA 0.00 0.16 0.83 -0.75 4.63 4.87 1axmA1 HIS 41 HB2 0.02 -0.03 -0.12 -0.04 3.26 3.10 1axmA1 HIS 41 HB3 0.01 0.03 0.07 -0.04 3.20 3.27 1axmA1 HIS 41 HD2 0.01 0.16 0.06 -0.04 6.97 7.16 1axmA1 HIS 41 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 1axmA1 ILE 42 H 0.05 0.26 0.02 -0.55 8.25 8.03 1axmA1 ILE 42 HA 0.07 0.38 1.02 -0.75 4.18 4.89 1axmA1 ILE 42 HB 0.07 -0.03 0.13 -0.04 1.89 2.01 1axmA1 ILE 42 HG12 0.01 0.14 0.10 -0.04 1.49 1.70 1axmA1 ILE 42 HG13 -0.09 -0.01 -0.22 -0.04 1.21 0.85 1axmA1 ILE 42 HG23 0.17 -0.01 -0.22 -0.04 0.93 0.83 1axmA1 ILE 42 HD13 -0.12 0.06 0.04 -0.04 0.88 0.82 1axmA1 GLN 43 H -0.02 -0.03 -0.07 -0.55 8.47 7.81 1axmA1 GLN 43 HA -0.04 0.37 0.71 -0.75 4.36 4.64 1axmA1 GLN 43 HB2 -0.05 -0.14 0.13 -0.04 2.15 2.05 1axmA1 GLN 43 HB3 -0.04 0.04 -0.03 -0.04 2.02 1.95 1axmA1 GLN 43 HG2 -0.05 0.01 -0.03 -0.04 2.40 2.29 1axmA1 GLN 43 HG3 -0.06 0.10 -0.06 -0.04 2.39 2.33 1axmA1 GLN 43 HE21 -0.03 0.18 0.01 -0.04 6.97 7.09 1axmA1 GLN 43 HE22 -0.06 0.06 -0.05 -0.04 7.69 7.59 1axmA1 LEU 44 H -0.03 0.81 0.27 -0.55 8.37 8.87 1axmA1 LEU 44 HA -0.05 0.12 0.94 -0.75 4.35 4.60 1axmA1 LEU 44 HB2 -0.04 -0.03 -0.19 -0.04 1.64 1.34 1axmA1 LEU 44 HB3 -0.06 0.00 -0.31 -0.04 1.64 1.23 1axmA1 LEU 44 HG -0.01 0.17 -0.51 -0.04 1.64 1.25 1axmA1 LEU 44 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.58 1axmA1 LEU 44 HD23 -0.02 0.04 -0.43 -0.04 0.89 0.44 1axmA1 GLN 45 H -0.06 0.75 0.15 -0.55 8.47 8.76 1axmA1 GLN 45 HA -0.01 0.07 0.78 -0.75 4.36 4.44 1axmA1 GLN 45 HB2 -0.04 -0.04 -0.04 -0.04 2.15 1.99 1axmA1 GLN 45 HB3 -0.06 0.13 0.09 -0.04 2.02 2.14 1axmA1 GLN 45 HG2 -0.02 0.00 -0.13 -0.04 2.40 2.22 1axmA1 GLN 45 HG3 -0.00 -0.02 -0.38 -0.04 2.39 1.95 1axmA1 GLN 45 HE21 -0.00 -0.03 -0.26 -0.04 6.97 6.63 1axmA1 GLN 45 HE22 -0.02 -0.02 -0.09 -0.04 7.69 7.53 1axmA1 LEU 46 H 0.02 0.19 0.05 -0.55 8.37 8.09 1axmA1 LEU 46 HA 0.05 0.37 1.02 -0.75 4.35 5.04 1axmA1 LEU 46 HB2 0.05 0.01 0.11 -0.04 1.64 1.77 1axmA1 LEU 46 HB3 0.08 -0.00 -0.09 -0.04 1.64 1.59 1axmA1 LEU 46 HG -0.01 0.01 -0.15 -0.04 1.64 1.45 1axmA1 LEU 46 HD13 -0.03 -0.01 -0.33 -0.04 0.93 0.51 1axmA1 LEU 46 HD23 0.09 0.01 -0.10 -0.04 0.89 0.84 1axmA1 SER 47 H 0.16 0.62 0.34 -0.55 8.46 9.03 1axmA1 SER 47 HA 0.09 0.15 0.76 -0.75 4.49 4.74 1axmA1 SER 47 HB2 0.09 0.05 -0.08 -0.04 3.95 3.97 1axmA1 SER 47 HB3 0.25 -0.05 0.15 -0.04 3.93 4.24 1axmA1 ALA 48 H 0.09 0.23 0.14 -0.55 8.40 8.32 1axmA1 ALA 48 HA 0.12 0.12 0.78 -0.75 4.34 4.60 1axmA1 ALA 48 HB3 0.07 0.05 0.13 -0.04 1.41 1.62 1axmA1 GLU 49 H 0.13 0.17 0.03 -0.55 8.60 8.39 1axmA1 GLU 49 HA 0.12 0.21 0.70 -0.75 4.29 4.56 1axmA1 GLU 49 HB2 0.41 0.03 -0.05 -0.04 2.09 2.44 1axmA1 GLU 49 HB3 0.12 -0.07 -0.07 -0.04 1.99 1.92 1axmA1 GLU 49 HG2 0.10 0.00 0.14 -0.04 2.34 2.54 1axmA1 GLU 49 HG3 0.14 0.03 0.01 -0.04 2.34 2.49 1axmA1 SER 50 H 0.06 0.25 -0.15 -0.55 8.46 8.08 1axmA1 SER 50 HA 0.03 0.19 0.49 -0.75 4.49 4.44 1axmA1 SER 50 HB2 0.02 -0.19 0.04 -0.04 3.95 3.78 1axmA1 SER 50 HB3 0.01 -0.10 0.22 -0.04 3.93 4.03 1axmA1 VAL 51 H 0.02 0.09 0.17 -0.55 8.24 7.97 1axmA1 VAL 51 HA 0.02 0.25 0.74 -0.75 4.13 4.39 1axmA1 VAL 51 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 1axmA1 VAL 51 HG13 0.01 0.02 0.05 -0.04 0.97 1.02 1axmA1 VAL 51 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 1axmA1 GLY 52 H 0.01 -0.08 0.09 -0.55 8.43 7.91 1axmA1 GLY 52 HA2 0.02 0.34 1.00 -0.51 4.01 4.86 1axmA1 GLY 52 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 1axmA1 GLU 53 H 0.02 -0.11 -0.03 -0.55 8.60 7.94 1axmA1 GLU 53 HA 0.02 0.36 0.80 -0.75 4.29 4.72 1axmA1 GLU 53 HB2 -0.01 -0.10 -0.04 -0.04 2.09 1.90 1axmA1 GLU 53 HB3 -0.07 0.04 0.03 -0.04 1.99 1.94 1axmA1 GLU 53 HG2 -0.04 0.07 -0.13 -0.04 2.34 2.20 1axmA1 GLU 53 HG3 -0.01 -0.19 -0.06 -0.04 2.34 2.04 1axmA1 VAL 54 H 0.02 0.42 0.41 -0.55 8.24 8.54 1axmA1 VAL 54 HA 0.11 0.15 0.81 -0.75 4.13 4.44 1axmA1 VAL 54 HB 0.14 -0.00 -0.10 -0.04 2.12 2.11 1axmA1 VAL 54 HG13 0.12 -0.01 -0.44 -0.04 0.97 0.60 1axmA1 VAL 54 HG23 0.23 0.04 -0.24 -0.04 0.95 0.95 1axmA1 TYR 55 H 0.25 0.44 0.32 -0.55 8.29 8.74 1axmA1 TYR 55 HA 0.20 0.28 0.99 -0.75 4.56 5.28 1axmA1 TYR 55 HB2 0.17 0.01 0.21 -0.04 3.06 3.41 1axmA1 TYR 55 HB3 0.41 0.01 0.00 -0.04 2.98 3.36 1axmA1 TYR 55 HD2 0.07 0.05 -0.08 -0.04 7.15 7.14 1axmA1 TYR 55 HE2 -0.12 -0.04 -0.11 -0.04 6.85 6.53 1axmA1 ILE 56 H 0.28 0.33 0.13 -0.55 8.25 8.44 1axmA1 ILE 56 HA 0.02 0.21 0.89 -0.75 4.18 4.54 1axmA1 ILE 56 HB -0.04 -0.02 0.18 -0.04 1.89 1.98 1axmA1 ILE 56 HG12 -0.10 0.02 -0.37 -0.04 1.49 1.00 1axmA1 ILE 56 HG13 -0.00 0.05 -0.17 -0.04 1.21 1.04 1axmA1 ILE 56 HG23 -0.18 -0.00 -0.20 -0.04 0.93 0.51 1axmA1 ILE 56 HD13 -0.72 -0.00 -0.15 -0.04 0.88 -0.04 1axmA1 LYS 57 H -0.06 0.67 0.12 -0.55 8.42 8.59 1axmA1 LYS 57 HA -0.22 0.25 1.12 -0.75 4.32 4.72 1axmA1 LYS 57 HB2 -1.52 -0.06 -0.18 -0.04 1.87 0.07 1axmA1 LYS 57 HB3 -0.42 -0.00 -0.01 -0.04 1.79 1.32 1axmA1 LYS 57 HG2 -0.28 0.11 -0.75 -0.04 1.46 0.49 1axmA1 LYS 57 HG3 -0.59 0.18 -0.50 -0.04 1.46 0.51 1axmA1 LYS 57 HD2 -0.53 0.02 -0.11 -0.04 1.69 1.04 1axmA1 LYS 57 HD3 -0.35 -0.08 -0.12 -0.04 1.68 1.08 1axmA1 LYS 57 HE2 -0.14 0.03 -0.16 -0.04 2.99 2.68 1axmA1 LYS 57 HE3 -0.13 0.02 -0.03 -0.04 2.99 2.80 1axmA1 SER 58 H -0.12 0.73 0.18 -0.55 8.46 8.71 1axmA1 SER 58 HA -0.06 0.11 0.39 -0.75 4.49 4.18 1axmA1 SER 58 HB2 -0.01 0.10 0.08 -0.04 3.95 4.07 1axmA1 SER 58 HB3 -0.04 -0.06 0.12 -0.04 3.93 3.91 1axmA1 THR 59 H -0.06 0.53 0.30 -0.55 8.28 8.50 1axmA1 THR 59 HA -0.07 0.18 0.62 -0.75 4.39 4.37 1axmA1 THR 59 HB -0.05 0.02 0.01 -0.04 4.32 4.26 1axmA1 THR 59 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 1axmA1 GLU 60 H -0.08 0.07 0.07 -0.55 8.60 8.11 1axmA1 GLU 60 HA -0.09 0.13 0.45 -0.75 4.29 4.03 1axmA1 GLU 60 HB2 -0.17 0.02 0.17 -0.04 2.09 2.06 1axmA1 GLU 60 HB3 -0.20 -0.08 0.24 -0.04 1.99 1.91 1axmA1 GLU 60 HG2 -0.74 0.12 0.08 -0.04 2.34 1.76 1axmA1 GLU 60 HG3 -0.25 -0.02 -0.32 -0.04 2.34 1.71 1axmA1 THR 61 H -0.05 -0.02 -0.12 -0.55 8.28 7.55 1axmA1 THR 61 HA -0.02 0.35 1.18 -0.75 4.39 5.15 1axmA1 THR 61 HB 0.04 0.05 0.11 -0.04 4.32 4.48 1axmA1 THR 61 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.14 1axmA1 GLY 62 H -0.05 0.09 -0.35 -0.55 8.43 7.57 1axmA1 GLY 62 HA2 -0.10 0.21 0.25 -0.51 4.01 3.86 1axmA1 GLY 62 HA3 -0.03 0.07 0.29 -0.51 4.01 3.83 1axmA1 GLN 63 H -0.01 -0.10 -0.49 -0.55 8.47 7.33 1axmA1 GLN 63 HA 0.08 0.23 0.46 -0.75 4.36 4.37 1axmA1 GLN 63 HB2 0.04 -0.11 -0.07 -0.04 2.15 1.98 1axmA1 GLN 63 HB3 0.09 -0.02 -0.19 -0.04 2.02 1.86 1axmA1 GLN 63 HG2 0.08 0.03 -0.29 -0.04 2.40 2.17 1axmA1 GLN 63 HG3 0.05 0.04 -0.20 -0.04 2.39 2.24 1axmA1 GLN 63 HE21 0.07 -0.03 -0.09 -0.04 6.97 6.88 1axmA1 GLN 63 HE22 0.07 -0.04 -0.07 -0.04 7.69 7.61 1axmA1 TYR 64 H 0.27 0.75 0.30 -0.55 8.29 9.06 1axmA1 TYR 64 HA 0.06 0.12 0.83 -0.75 4.56 4.81 1axmA1 TYR 64 HB2 0.06 -0.02 -0.03 -0.04 3.06 3.03 1axmA1 TYR 64 HB3 0.11 0.07 -0.09 -0.04 2.98 3.03 1axmA1 TYR 64 HD2 0.15 0.02 -0.17 -0.04 7.15 7.11 1axmA1 TYR 64 HE2 -0.06 -0.00 -0.09 -0.04 6.85 6.66 1axmA1 LEU 65 H 0.12 0.65 0.34 -0.55 8.37 8.94 1axmA1 LEU 65 HA 0.01 0.09 0.53 -0.75 4.35 4.23 1axmA1 LEU 65 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.65 1axmA1 LEU 65 HB3 0.08 -0.03 0.23 -0.04 1.64 1.88 1axmA1 LEU 65 HG 0.04 0.06 -0.12 -0.04 1.64 1.57 1axmA1 LEU 65 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.75 1axmA1 LEU 65 HD23 -0.45 -0.02 -0.08 -0.04 0.89 0.30 1axmA1 ALA 66 H -0.23 0.62 0.38 -0.55 8.40 8.63 1axmA1 ALA 66 HA -0.06 0.24 0.72 -0.75 4.34 4.49 1axmA1 ALA 66 HB3 -0.49 -0.01 -0.11 -0.04 1.41 0.76 1axmA1 ASP 68 HA 0.32 -0.04 0.28 -0.75 4.63 4.44 1axmA1 ASP 68 HB2 0.12 -0.12 0.15 -0.04 2.71 2.82 1axmA1 ASP 68 HB3 0.22 0.09 0.06 -0.04 2.70 3.03 1axmA1 THR 69 H 0.19 0.14 0.13 -0.55 8.28 8.20 1axmA1 THR 69 HA 0.31 0.10 0.40 -0.75 4.39 4.45 1axmA1 THR 69 HB 0.15 0.05 0.08 -0.04 4.32 4.56 1axmA1 THR 69 HG23 0.19 0.00 0.06 -0.04 1.22 1.43 1axmA1 ASP 70 H 0.07 0.06 -0.43 -0.55 8.40 7.54 1axmA1 ASP 70 HA 0.05 0.22 0.82 -0.75 4.63 4.96 1axmA1 ASP 70 HB2 -0.03 -0.04 -0.01 -0.04 2.71 2.59 1axmA1 ASP 70 HB3 -0.05 0.03 0.14 -0.04 2.70 2.78 1axmA1 GLY 71 H -0.24 0.50 -0.20 -0.55 8.43 7.93 1axmA1 GLY 71 HA2 -0.93 0.10 0.32 -0.51 4.01 2.98 1axmA1 GLY 71 HA3 -1.28 0.03 0.47 -0.51 4.01 2.71 1axmA1 LEU 72 H -0.09 -0.04 -0.27 -0.55 8.37 7.42 1axmA1 LEU 72 HA -0.07 0.09 0.84 -0.75 4.35 4.46 1axmA1 LEU 72 HB2 -0.04 -0.02 0.01 -0.04 1.64 1.55 1axmA1 LEU 72 HB3 0.03 -0.07 0.06 -0.04 1.64 1.62 1axmA1 LEU 72 HG 0.08 0.22 -0.14 -0.04 1.64 1.75 1axmA1 LEU 72 HD13 -0.00 -0.08 0.13 -0.04 0.93 0.93 1axmA1 LEU 72 HD23 0.00 -0.03 0.00 -0.04 0.89 0.83 1axmA1 LEU 73 H 0.02 0.07 0.23 -0.55 8.37 8.14 1axmA1 LEU 73 HA 0.04 0.35 0.75 -0.75 4.35 4.73 1axmA1 LEU 73 HB2 0.02 -0.07 0.12 -0.04 1.64 1.68 1axmA1 LEU 73 HB3 0.00 0.00 0.10 -0.04 1.64 1.70 1axmA1 LEU 73 HG -0.00 0.02 0.12 -0.04 1.64 1.74 1axmA1 LEU 73 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 1axmA1 LEU 73 HD23 0.04 0.02 -0.06 -0.04 0.89 0.84 1axmA1 TYR 74 H -0.17 0.59 0.39 -0.55 8.29 8.55 1axmA1 TYR 74 HA 0.03 0.18 0.73 -0.75 4.56 4.75 1axmA1 TYR 74 HB2 0.03 0.04 0.14 -0.04 3.06 3.23 1axmA1 TYR 74 HB3 0.03 0.03 -0.20 -0.04 2.98 2.80 1axmA1 TYR 74 HD2 0.05 0.13 -0.50 -0.04 7.15 6.79 1axmA1 TYR 74 HE2 0.06 -0.00 -0.20 -0.04 6.85 6.66 1axmA1 GLY 75 H 0.22 0.52 0.26 -0.55 8.43 8.89 1axmA1 GLY 75 HA2 0.07 0.21 0.69 -0.51 4.01 4.47 1axmA1 GLY 75 HA3 0.11 -0.05 0.23 -0.51 4.01 3.79 1axmA1 SER 76 H 0.11 0.84 0.27 -0.55 8.46 9.14 1axmA1 SER 76 HA 0.26 0.12 0.84 -0.75 4.49 4.96 1axmA1 SER 76 HB2 0.28 0.02 -0.01 -0.04 3.95 4.20 1axmA1 SER 76 HB3 0.15 0.09 0.07 -0.04 3.93 4.20 1axmA1 GLN 77 H 0.13 0.15 0.15 -0.55 8.47 8.35 1axmA1 GLN 77 HA 0.13 0.19 0.59 -0.75 4.36 4.52 1axmA1 GLN 77 HB2 0.07 -0.04 0.08 -0.04 2.15 2.22 1axmA1 GLN 77 HB3 0.07 0.04 0.14 -0.04 2.02 2.22 1axmA1 GLN 77 HG2 0.08 -0.02 -0.11 -0.04 2.40 2.32 1axmA1 GLN 77 HG3 0.06 -0.01 0.01 -0.04 2.39 2.41 1axmA1 GLN 77 HE21 0.04 0.03 0.01 -0.04 6.97 7.01 1axmA1 GLN 77 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 1axmA1 THR 78 H 0.11 0.05 -0.32 -0.55 8.28 7.58 1axmA1 THR 78 HA 0.01 0.32 0.91 -0.75 4.39 4.87 1axmA1 THR 78 HB 0.02 -0.10 -0.09 -0.04 4.32 4.11 1axmA1 THR 78 HG23 -0.03 0.04 -0.12 -0.04 1.22 1.07 1axmA1 PRO 79 HA -0.43 0.08 0.52 -0.51 4.44 4.09 1axmA1 PRO 79 HB2 -0.39 -0.00 0.18 -0.04 2.28 2.02 1axmA1 PRO 79 HB3 -1.00 0.04 0.05 -0.04 2.02 1.07 1axmA1 PRO 79 HG2 -0.40 0.05 0.05 -0.04 2.03 1.68 1axmA1 PRO 79 HG3 -1.73 0.08 -0.03 -0.04 2.03 0.31 1axmA1 PRO 79 HD2 -0.17 0.08 0.16 -0.04 3.68 3.72 1axmA1 PRO 79 HD3 -0.11 0.25 0.14 -0.04 3.65 3.89 1axmA1 ASN 80 H -0.04 0.20 0.14 -0.55 8.53 8.28 1axmA1 ASN 80 HA -0.02 0.26 0.82 -0.75 4.76 5.06 1axmA1 ASN 80 HB2 0.00 -0.16 0.17 -0.04 2.88 2.85 1axmA1 ASN 80 HB3 0.00 0.09 -0.05 -0.04 2.79 2.79 1axmA1 ASN 80 HD21 0.13 0.03 -0.02 -0.04 7.03 7.13 1axmA1 ASN 80 HD22 0.06 -0.00 -0.06 -0.04 7.74 7.69 1axmA1 GLU 81 H -0.03 0.19 0.15 -0.55 8.60 8.36 1axmA1 GLU 81 HA -0.08 0.13 0.44 -0.75 4.29 4.03 1axmA1 GLU 81 HB2 -0.08 0.05 0.12 -0.04 2.09 2.14 1axmA1 GLU 81 HB3 -0.04 0.03 0.16 -0.04 1.99 2.10 1axmA1 GLU 81 HG2 -0.04 -0.07 0.06 -0.04 2.34 2.25 1axmA1 GLU 81 HG3 -0.10 0.02 -0.32 -0.04 2.34 1.90 1axmA1 GLU 82 H -0.04 0.06 -0.22 -0.55 8.60 7.86 1axmA1 GLU 82 HA -0.15 0.09 0.49 -0.75 4.29 3.97 1axmA1 GLU 82 HB2 0.06 0.01 0.04 -0.04 2.09 2.17 1axmA1 GLU 82 HB3 0.05 0.09 0.22 -0.04 1.99 2.31 1axmA1 GLU 82 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1axmA1 GLU 82 HG3 0.04 -0.06 0.04 -0.04 2.34 2.32 1axmA1 CYS 83 H -0.16 0.32 -0.62 -0.55 8.50 7.48 1axmA1 CYS 83 HA -0.25 0.28 1.03 -0.75 4.58 4.89 1axmA1 CYS 83 HB2 0.04 0.06 0.06 -0.04 2.97 3.10 1axmA1 CYS 83 HB3 0.15 -0.00 0.10 -0.04 2.97 3.18 1axmA1 LEU 84 H -0.39 0.18 0.03 -0.55 8.37 7.64 1axmA1 LEU 84 HA -0.63 0.26 0.80 -0.75 4.35 4.04 1axmA1 LEU 84 HB2 -0.34 0.02 0.14 -0.04 1.64 1.42 1axmA1 LEU 84 HB3 -0.29 -0.08 0.13 -0.04 1.64 1.36 1axmA1 LEU 84 HG -0.21 -0.04 -0.04 -0.04 1.64 1.30 1axmA1 LEU 84 HD13 -0.62 0.05 -0.05 -0.04 0.93 0.27 1axmA1 LEU 84 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 1axmA1 PHE 85 H -0.04 0.48 0.36 -0.55 8.34 8.58 1axmA1 PHE 85 HA -0.04 0.06 0.90 -0.75 4.62 4.79 1axmA1 PHE 85 HB2 0.05 0.00 -0.07 -0.04 3.15 3.09 1axmA1 PHE 85 HB3 0.12 0.01 -0.21 -0.04 3.06 2.94 1axmA1 PHE 85 HD2 -0.02 -0.00 -0.36 -0.04 7.28 6.86 1axmA1 PHE 85 HE2 -0.01 0.11 -0.16 -0.04 7.38 7.28 1axmA1 PHE 85 HZ -0.06 -0.05 -0.20 -0.04 7.32 6.96 1axmA1 LEU 86 H 0.14 0.60 0.24 -0.55 8.37 8.80 1axmA1 LEU 86 HA 0.05 0.23 0.78 -0.75 4.35 4.65 1axmA1 LEU 86 HB2 0.03 -0.07 0.15 -0.04 1.64 1.70 1axmA1 LEU 86 HB3 0.01 0.07 -0.02 -0.04 1.64 1.66 1axmA1 LEU 86 HG -0.01 -0.03 -0.02 -0.04 1.64 1.54 1axmA1 LEU 86 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 1axmA1 LEU 86 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.69 1axmA1 GLU 87 H 0.04 0.63 0.30 -0.55 8.60 9.02 1axmA1 GLU 87 HA -0.27 0.17 0.81 -0.75 4.29 4.24 1axmA1 GLU 87 HB2 0.10 -0.04 -0.06 -0.04 2.09 2.04 1axmA1 GLU 87 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 1axmA1 GLU 87 HG2 -0.13 0.02 -0.15 -0.04 2.34 2.05 1axmA1 GLU 87 HG3 -0.58 -0.02 -0.06 -0.04 2.34 1.64 1axmA1 ARG 88 H -0.15 0.66 0.39 -0.55 8.46 8.81 1axmA1 ARG 88 HA -0.02 0.20 0.89 -0.75 4.34 4.66 1axmA1 ARG 88 HB2 0.04 -0.01 -0.00 -0.04 1.90 1.88 1axmA1 ARG 88 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 1axmA1 ARG 88 HG2 0.01 -0.01 -0.37 -0.04 1.67 1.26 1axmA1 ARG 88 HG3 -0.00 -0.04 -0.08 -0.04 1.67 1.52 1axmA1 ARG 88 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.19 1axmA1 ARG 88 HD3 -0.01 0.31 0.12 -0.04 3.22 3.60 1axmA1 LEU 89 H 0.01 0.17 0.17 -0.55 8.37 8.18 1axmA1 LEU 89 HA 0.03 0.40 1.24 -0.75 4.35 5.25 1axmA1 LEU 89 HB2 0.02 -0.06 0.13 -0.04 1.64 1.70 1axmA1 LEU 89 HB3 0.03 0.09 0.03 -0.04 1.64 1.74 1axmA1 LEU 89 HG 0.02 -0.01 -0.20 -0.04 1.64 1.41 1axmA1 LEU 89 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.91 1axmA1 LEU 89 HD23 0.06 0.07 -0.09 -0.04 0.89 0.89 1axmA1 GLU 90 H 0.06 0.59 0.31 -0.55 8.60 9.02 1axmA1 GLU 90 HA 0.09 0.11 0.57 -0.75 4.29 4.31 1axmA1 GLU 90 HB2 0.05 0.10 0.03 -0.04 2.09 2.22 1axmA1 GLU 90 HB3 0.10 -0.11 0.10 -0.04 1.99 2.04 1axmA1 GLU 90 HG2 0.00 0.11 -0.03 -0.04 2.34 2.38 1axmA1 GLU 90 HG3 -0.01 -0.28 0.01 -0.04 2.34 2.01 1axmA1 GLU 91 H -0.02 0.17 0.14 -0.55 8.60 8.35 1axmA1 GLU 91 HA -0.13 0.19 0.52 -0.75 4.29 4.10 1axmA1 GLU 91 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 1axmA1 GLU 91 HB3 -0.06 0.01 0.08 -0.04 1.99 1.98 1axmA1 GLU 91 HG2 -0.02 0.00 0.06 -0.04 2.34 2.34 1axmA1 GLU 91 HG3 -0.06 0.01 0.11 -0.04 2.34 2.36 1axmA1 ASN 92 H -0.07 -0.03 -0.55 -0.55 8.53 7.34 1axmA1 ASN 92 HA -0.20 0.25 0.81 -0.75 4.76 4.87 1axmA1 ASN 92 HB2 0.10 -0.07 -0.02 -0.04 2.88 2.84 1axmA1 ASN 92 HB3 0.16 0.06 0.09 -0.04 2.79 3.06 1axmA1 ASN 92 HD21 0.02 0.00 -0.03 -0.04 7.03 6.99 1axmA1 ASN 92 HD22 0.09 0.01 -0.02 -0.04 7.74 7.77 1axmA1 HIS 93 H -0.37 0.34 -0.39 -0.55 8.41 7.44 1axmA1 HIS 93 HA 0.00 0.07 0.31 -0.75 4.63 4.26 1axmA1 HIS 93 HB2 -0.12 0.15 0.10 -0.04 3.26 3.35 1axmA1 HIS 93 HB3 -0.06 -0.01 0.11 -0.04 3.20 3.20 1axmA1 HIS 93 HD2 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1axmA1 HIS 93 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 1axmA1 TYR 94 H 0.13 -0.02 0.04 -0.55 8.29 7.90 1axmA1 TYR 94 HA 0.08 0.26 0.83 -0.75 4.56 4.98 1axmA1 TYR 94 HB2 -0.00 -0.19 -0.05 -0.04 3.06 2.77 1axmA1 TYR 94 HB3 0.03 0.04 -0.03 -0.04 2.98 2.98 1axmA1 TYR 94 HD2 0.03 0.00 -0.30 -0.04 7.15 6.85 1axmA1 TYR 94 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.77 1axmA1 ASN 95 H 0.26 0.69 0.37 -0.55 8.53 9.31 1axmA1 ASN 95 HA -0.00 0.32 1.07 -0.75 4.76 5.39 1axmA1 ASN 95 HB2 0.20 0.08 0.15 -0.04 2.88 3.27 1axmA1 ASN 95 HB3 -0.20 -0.05 -0.05 -0.04 2.79 2.45 1axmA1 ASN 95 HD21 0.02 -0.03 -0.10 -0.04 7.03 6.87 1axmA1 ASN 95 HD22 -0.04 0.25 0.04 -0.04 7.74 7.95 1axmA1 THR 96 H -0.13 0.57 0.33 -0.55 8.28 8.50 1axmA1 THR 96 HA 0.13 0.30 0.99 -0.75 4.39 5.06 1axmA1 THR 96 HB 0.01 -0.03 -0.07 -0.04 4.32 4.18 1axmA1 THR 96 HG23 -0.03 0.11 -0.21 -0.04 1.22 1.06 1axmA1 TYR 97 H 0.32 0.24 0.15 -0.55 8.29 8.46 1axmA1 TYR 97 HA 0.11 0.47 1.07 -0.75 4.56 5.46 1axmA1 TYR 97 HB2 -0.26 -0.06 0.12 -0.04 3.06 2.83 1axmA1 TYR 97 HB3 -0.25 0.01 -0.12 -0.04 2.98 2.57 1axmA1 TYR 97 HD2 -0.12 0.03 -0.19 -0.04 7.15 6.82 1axmA1 TYR 97 HE2 0.00 0.03 -0.20 -0.04 6.85 6.64 1axmA1 ILE 98 H 0.15 0.50 0.22 -0.55 8.25 8.57 1axmA1 ILE 98 HA -0.08 0.23 1.06 -0.75 4.18 4.63 1axmA1 ILE 98 HB -0.77 -0.05 -0.12 -0.04 1.89 0.91 1axmA1 ILE 98 HG12 -0.21 0.08 -0.26 -0.04 1.49 1.06 1axmA1 ILE 98 HG13 -0.70 0.26 -0.09 -0.04 1.21 0.64 1axmA1 ILE 98 HG23 -0.05 0.01 -0.02 -0.04 0.93 0.82 1axmA1 ILE 98 HD13 -0.43 0.00 -0.02 -0.04 0.88 0.39 1axmA1 SER 99 H 0.18 0.52 0.15 -0.55 8.46 8.76 1axmA1 SER 99 HA 0.09 0.11 0.42 -0.75 4.49 4.36 1axmA1 SER 99 HB2 0.34 0.12 0.01 -0.04 3.95 4.37 1axmA1 SER 99 HB3 0.33 0.12 0.07 -0.04 3.93 4.41 1axmA1 LYS 100 H -0.18 0.52 0.33 -0.55 8.42 8.54 1axmA1 LYS 100 HA -0.08 0.06 0.33 -0.75 4.32 3.87 1axmA1 LYS 100 HB2 -0.12 -0.02 -0.10 -0.04 1.87 1.59 1axmA1 LYS 100 HB3 -0.18 0.04 0.02 -0.04 1.79 1.63 1axmA1 LYS 100 HG2 -0.10 0.00 -0.05 -0.04 1.46 1.27 1axmA1 LYS 100 HG3 -0.07 -0.01 -0.01 -0.04 1.46 1.32 1axmA1 LYS 100 HD2 -0.10 -0.03 -0.08 -0.04 1.69 1.43 1axmA1 LYS 100 HD3 -0.11 0.01 -0.07 -0.04 1.68 1.48 1axmA1 LYS 100 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 1axmA1 LYS 100 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.83 1axmA1 LYS 101 H -0.23 0.14 -0.18 -0.55 8.42 7.60 1axmA1 LYS 101 HA -0.21 0.09 0.46 -0.75 4.32 3.91 1axmA1 LYS 101 HB2 -0.29 0.08 0.05 -0.04 1.87 1.66 1axmA1 LYS 101 HB3 -0.72 -0.03 0.04 -0.04 1.79 1.05 1axmA1 LYS 101 HG2 -0.40 0.02 -0.13 -0.04 1.46 0.91 1axmA1 LYS 101 HG3 -0.21 -0.00 0.01 -0.04 1.46 1.22 1axmA1 LYS 101 HD2 -0.16 -0.06 -0.11 -0.04 1.69 1.31 1axmA1 LYS 101 HD3 -0.35 0.03 -0.08 -0.04 1.68 1.23 1axmA1 LYS 101 HE2 -0.07 0.03 -0.04 -0.04 2.99 2.86 1axmA1 LYS 101 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84 1axmA1 HIS 102 H -0.23 0.07 -0.20 -0.55 8.41 7.51 1axmA1 HIS 102 HA -0.26 0.12 0.49 -0.75 4.63 4.22 1axmA1 HIS 102 HB2 0.14 0.04 0.06 -0.04 3.26 3.46 1axmA1 HIS 102 HB3 -0.75 0.00 0.11 -0.04 3.20 2.53 1axmA1 HIS 102 HD2 -0.29 0.03 -0.09 -0.04 6.97 6.58 1axmA1 HIS 102 HE1 0.25 -0.04 -0.41 -0.04 7.75 7.51 1axmA1 ALA 103 H -0.12 0.33 -0.91 -0.55 8.40 7.16 1axmA1 ALA 103 HA -0.13 0.06 0.30 -0.75 4.34 3.82 1axmA1 ALA 103 HB3 -0.10 0.00 0.07 -0.04 1.41 1.34 1axmA1 GLU 104 H -0.12 0.17 -0.10 -0.55 8.60 8.00 1axmA1 GLU 104 HA -0.09 0.07 0.26 -0.75 4.29 3.78 1axmA1 GLU 104 HB2 -0.07 0.01 0.09 -0.04 2.09 2.08 1axmA1 GLU 104 HB3 -0.08 -0.01 0.10 -0.04 1.99 1.95 1axmA1 GLU 104 HG2 -0.13 0.07 -0.29 -0.04 2.34 1.94 1axmA1 GLU 104 HG3 -0.08 -0.01 -0.04 -0.04 2.34 2.17 1axmA1 LYS 105 H -0.28 0.17 -0.54 -0.55 8.42 7.22 1axmA1 LYS 105 HA -0.21 0.09 0.56 -0.75 4.32 4.01 1axmA1 LYS 105 HB2 -1.17 0.07 -0.06 -0.04 1.87 0.67 1axmA1 LYS 105 HB3 -0.85 0.02 0.00 -0.04 1.79 0.93 1axmA1 LYS 105 HG2 -0.39 0.01 -0.04 -0.04 1.46 1.00 1axmA1 LYS 105 HG3 -0.43 -0.10 -0.06 -0.04 1.46 0.83 1axmA1 LYS 105 HD2 -2.04 -0.01 -0.02 -0.04 1.69 -0.42 1axmA1 LYS 105 HD3 -1.03 0.02 -0.02 -0.04 1.68 0.61 1axmA1 LYS 105 HE2 -0.41 0.00 -0.01 -0.04 2.99 2.54 1axmA1 LYS 105 HE3 -0.28 -0.00 -0.01 -0.04 2.99 2.66 1axmA1 ASN 106 H -0.17 0.49 -0.22 -0.55 8.53 8.09 1axmA1 ASN 106 HA -0.17 0.01 0.30 -0.75 4.76 4.15 1axmA1 ASN 106 HB2 0.05 0.02 -0.24 -0.04 2.88 2.66 1axmA1 ASN 106 HB3 0.22 0.15 0.32 -0.04 2.79 3.44 1axmA1 ASN 106 HD21 0.07 -0.10 -0.01 -0.04 7.03 6.95 1axmA1 ASN 106 HD22 -0.07 0.12 0.01 -0.04 7.74 7.76 1axmA1 TRP 107 H 0.01 0.21 0.01 -0.55 7.97 7.66 1axmA1 TRP 107 HA 0.07 0.36 0.73 -0.75 4.62 5.03 1axmA1 TRP 107 HB2 0.02 -0.06 0.08 -0.04 3.23 3.23 1axmA1 TRP 107 HB3 0.05 0.01 -0.05 -0.04 3.23 3.20 1axmA1 TRP 107 HD1 0.06 0.36 -0.45 -0.04 7.22 7.15 1axmA1 TRP 107 HE1 0.01 0.03 -0.11 -0.04 10.20 10.09 1axmA1 TRP 107 HE3 -0.13 -0.04 -0.01 -0.04 7.59 7.36 1axmA1 TRP 107 HZ2 -0.08 0.01 -0.07 -0.04 7.44 7.26 1axmA1 TRP 107 HZ3 -1.18 0.02 -0.01 -0.04 7.13 5.92 1axmA1 TRP 107 HH2 -0.25 0.35 -0.07 -0.04 7.19 7.19 1axmA1 PHE 108 H 0.38 0.25 0.03 -0.55 8.34 8.44 1axmA1 PHE 108 HA 0.19 0.18 1.11 -0.75 4.62 5.34 1axmA1 PHE 108 HB2 0.13 -0.06 -0.19 -0.04 3.15 3.00 1axmA1 PHE 108 HB3 0.14 0.10 0.02 -0.04 3.06 3.28 1axmA1 PHE 108 HD2 0.11 0.05 -0.51 -0.04 7.28 6.88 1axmA1 PHE 108 HE2 -0.02 -0.03 -0.20 -0.04 7.38 7.09 1axmA1 PHE 108 HZ -0.12 -0.00 -0.12 -0.04 7.32 7.04 1axmA1 VAL 109 H 0.28 0.47 0.30 -0.55 8.24 8.73 1axmA1 VAL 109 HA 0.04 0.08 0.60 -0.75 4.13 4.09 1axmA1 VAL 109 HB -0.14 -0.06 0.17 -0.04 2.12 2.05 1axmA1 VAL 109 HG13 -0.37 -0.00 -0.08 -0.04 0.97 0.47 1axmA1 VAL 109 HG23 -0.48 0.06 -0.06 -0.04 0.95 0.43 1axmA1 GLY 110 H 0.11 0.24 0.17 -0.55 8.43 8.40 1axmA1 GLY 110 HA2 0.37 0.25 0.51 -0.51 4.01 4.63 1axmA1 GLY 110 HA3 0.14 -0.05 0.10 -0.51 4.01 3.69 1axmA1 LEU 111 H -0.04 0.54 0.20 -0.55 8.37 8.53 1axmA1 LEU 111 HA 0.00 0.18 1.16 -0.75 4.35 4.93 1axmA1 LEU 111 HB2 -0.09 -0.01 0.02 -0.04 1.64 1.52 1axmA1 LEU 111 HB3 -0.07 0.16 -0.12 -0.04 1.64 1.57 1axmA1 LEU 111 HG 0.29 -0.12 -0.31 -0.04 1.64 1.46 1axmA1 LEU 111 HD13 0.08 -0.02 -0.20 -0.04 0.93 0.76 1axmA1 LEU 111 HD23 0.04 0.05 -0.30 -0.04 0.89 0.64 1axmA1 LYS 112 H -0.05 0.64 -0.07 -0.55 8.42 8.38 1axmA1 LYS 112 HA -0.04 0.02 0.40 -0.75 4.32 3.95 1axmA1 LYS 112 HB2 -0.06 -0.05 -0.06 -0.04 1.87 1.66 1axmA1 LYS 112 HB3 -0.04 -0.16 0.01 -0.04 1.79 1.57 1axmA1 LYS 112 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 1axmA1 LYS 112 HG3 -0.03 0.19 -0.33 -0.04 1.46 1.25 1axmA1 LYS 112 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 1axmA1 LYS 112 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 1axmA1 LYS 112 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1axmA1 LYS 112 HE3 -0.03 0.11 0.04 -0.04 2.99 3.07 1axmA1 LYS 113 H -0.03 0.11 0.11 -0.55 8.42 8.06 1axmA1 LYS 113 HA -0.00 0.21 0.12 -0.75 4.32 3.88 1axmA1 LYS 113 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.86 1axmA1 LYS 113 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.77 1axmA1 LYS 113 HG2 -0.00 0.05 -0.10 -0.04 1.46 1.36 1axmA1 LYS 113 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 1axmA1 LYS 113 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.60 1axmA1 LYS 113 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1axmA1 LYS 113 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 1axmA1 LYS 113 HE3 -0.04 -0.01 0.03 -0.04 2.99 2.92 1axmA1 ASN 114 H -0.02 -0.02 -0.34 -0.55 8.53 7.61 1axmA1 ASN 114 HA 0.04 0.14 0.41 -0.75 4.76 4.61 1axmA1 ASN 114 HB2 -0.02 0.03 0.09 -0.04 2.88 2.95 1axmA1 ASN 114 HB3 -0.01 0.00 0.04 -0.04 2.79 2.79 1axmA1 ASN 114 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 1axmA1 ASN 114 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 1axmA1 GLY 115 H -0.13 0.57 -0.71 -0.55 8.43 7.61 1axmA1 GLY 115 HA2 -1.03 0.05 0.15 -0.51 4.01 2.67 1axmA1 GLY 115 HA3 -0.54 0.15 0.64 -0.51 4.01 3.76 1axmA1 SER 116 H -0.11 -0.00 -0.30 -0.55 8.46 7.50 1axmA1 SER 116 HA -0.07 0.06 0.43 -0.75 4.49 4.15 1axmA1 SER 116 HB2 -0.05 -0.07 0.01 -0.04 3.95 3.80 1axmA1 SER 116 HB3 -0.04 0.07 0.16 -0.04 3.93 4.09 1axmA1 CYS 117 H -0.03 0.13 0.25 -0.55 8.50 8.30 1axmA1 CYS 117 HA -0.00 0.21 0.76 -0.75 4.58 4.80 1axmA1 CYS 117 HB2 -0.00 0.06 0.13 -0.04 2.97 3.11 1axmA1 CYS 117 HB3 0.00 0.03 0.07 -0.04 2.97 3.02 1axmA1 LYS 118 H 0.01 0.79 0.27 -0.55 8.42 8.94 1axmA1 LYS 118 HA -0.03 0.04 0.70 -0.75 4.32 4.28 1axmA1 LYS 118 HB2 0.00 -0.07 -0.41 -0.04 1.87 1.35 1axmA1 LYS 118 HB3 0.02 0.05 -0.25 -0.04 1.79 1.57 1axmA1 LYS 118 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.32 1axmA1 LYS 118 HG3 -0.01 -0.10 -0.13 -0.04 1.46 1.18 1axmA1 LYS 118 HD2 0.01 -0.12 -0.25 -0.04 1.69 1.30 1axmA1 LYS 118 HD3 0.03 0.08 -0.39 -0.04 1.68 1.36 1axmA1 LYS 118 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 1axmA1 LYS 118 HE3 0.01 0.10 -0.02 -0.04 2.99 3.04 1axmA1 ARG 119 H -0.06 0.07 0.04 -0.55 8.46 7.96 1axmA1 ARG 119 HA -0.14 0.17 0.50 -0.75 4.34 4.11 1axmA1 ARG 119 HB2 -0.11 -0.07 0.09 -0.04 1.90 1.77 1axmA1 ARG 119 HB3 -0.21 0.10 0.01 -0.04 1.80 1.66 1axmA1 ARG 119 HG2 -0.09 0.02 -0.03 -0.04 1.67 1.53 1axmA1 ARG 119 HG3 -0.06 -0.03 0.03 -0.04 1.67 1.57 1axmA1 ARG 119 HD2 -0.10 0.09 -0.00 -0.04 3.22 3.16 1axmA1 ARG 119 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.10 1axmA1 GLY 120 H -0.39 0.98 0.40 -0.55 8.43 8.87 1axmA1 GLY 120 HA2 -0.28 0.08 0.45 -0.51 4.01 3.74 1axmA1 GLY 120 HA3 -1.21 -0.04 0.44 -0.51 4.01 2.69 1axmA1 PRO 121 HA 0.47 0.13 0.35 -0.51 4.44 4.88 1axmA1 PRO 121 HB2 0.09 0.01 -0.06 -0.04 2.28 2.27 1axmA1 PRO 121 HB3 0.28 0.00 0.04 -0.04 2.02 2.31 1axmA1 PRO 121 HG2 -0.17 -0.05 -0.11 -0.04 2.03 1.66 1axmA1 PRO 121 HG3 -0.16 0.07 -0.02 -0.04 2.03 1.88 1axmA1 PRO 121 HD2 -0.72 0.01 -0.02 -0.04 3.68 2.91 1axmA1 PRO 121 HD3 -1.40 0.09 -0.07 -0.04 3.65 2.23 1axmA1 ARG 122 H -0.12 0.26 -0.52 -0.55 8.46 7.53 1axmA1 ARG 122 HA 0.05 0.13 0.79 -0.75 4.34 4.55 1axmA1 ARG 122 HB2 -0.03 -0.03 0.06 -0.04 1.90 1.86 1axmA1 ARG 122 HB3 0.00 -0.08 0.13 -0.04 1.80 1.81 1axmA1 ARG 122 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.52 1axmA1 ARG 122 HG3 -0.01 -0.07 0.02 -0.04 1.67 1.57 1axmA1 ARG 122 HD2 0.01 -0.05 0.01 -0.04 3.22 3.14 1axmA1 ARG 122 HD3 0.03 0.18 -0.02 -0.04 3.22 3.36 1axmA1 THR 123 H 0.10 0.67 -0.10 -0.55 8.28 8.41 1axmA1 THR 123 HA 0.12 0.03 0.82 -0.75 4.39 4.61 1axmA1 THR 123 HB 0.21 -0.14 -0.09 -0.04 4.32 4.25 1axmA1 THR 123 HG23 0.08 0.07 -0.33 -0.04 1.22 1.00 1axmA1 HIS 124 H 0.18 0.16 0.13 -0.55 8.41 8.33 1axmA1 HIS 124 HA 0.36 0.26 0.57 -0.75 4.63 5.07 1axmA1 HIS 124 HB2 0.15 0.20 -0.26 -0.04 3.26 3.32 1axmA1 HIS 124 HB3 0.10 -0.09 -0.11 -0.04 3.20 3.06 1axmA1 HIS 124 HD2 0.17 0.20 0.13 -0.04 6.97 7.42 1axmA1 HIS 124 HE1 0.14 -0.04 0.01 -0.04 7.75 7.81 1axmA1 TYR 125 H -0.40 0.20 0.10 -0.55 8.29 7.65 1axmA1 TYR 125 HA -0.44 -0.02 0.38 -0.75 4.56 3.72 1axmA1 TYR 125 HB2 -0.10 0.04 0.10 -0.04 3.06 3.07 1axmA1 TYR 125 HB3 -0.24 0.03 0.08 -0.04 2.98 2.80 1axmA1 TYR 125 HD2 -0.14 -0.02 -0.00 -0.04 7.15 6.94 1axmA1 TYR 125 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.73 1axmA1 GLY 126 H -0.28 0.11 0.14 -0.55 8.43 7.86 1axmA1 GLY 126 HA2 -0.43 -0.04 0.36 -0.51 4.01 3.39 1axmA1 GLY 126 HA3 -0.28 0.18 0.76 -0.51 4.01 4.16 1axmA1 GLN 127 H -0.11 0.42 -0.06 -0.55 8.47 8.18 1axmA1 GLN 127 HA -0.08 0.11 0.38 -0.75 4.36 4.03 1axmA1 GLN 127 HB2 -0.06 -0.02 0.05 -0.04 2.15 2.08 1axmA1 GLN 127 HB3 -0.05 -0.23 0.14 -0.04 2.02 1.84 1axmA1 GLN 127 HG2 0.01 0.01 0.01 -0.04 2.40 2.38 1axmA1 GLN 127 HG3 0.05 0.29 0.06 -0.04 2.39 2.75 1axmA1 GLN 127 HE21 0.03 0.14 0.05 -0.04 6.97 7.15 1axmA1 GLN 127 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1axmA1 LYS 128 H -0.10 0.15 0.21 -0.55 8.42 8.12 1axmA1 LYS 128 HA -0.21 0.18 0.62 -0.75 4.32 4.17 1axmA1 LYS 128 HB2 -0.12 0.07 0.09 -0.04 1.87 1.87 1axmA1 LYS 128 HB3 -0.12 -0.01 0.10 -0.04 1.79 1.72 1axmA1 LYS 128 HG2 -0.20 -0.08 0.01 -0.04 1.46 1.15 1axmA1 LYS 128 HG3 -0.20 0.04 0.07 -0.04 1.46 1.33 1axmA1 LYS 128 HD2 -0.09 0.03 0.01 -0.04 1.69 1.60 1axmA1 LYS 128 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.51 1axmA1 LYS 128 HE2 -0.14 -0.03 -0.22 -0.04 2.99 2.56 1axmA1 LYS 128 HE3 -0.08 0.04 -0.04 -0.04 2.99 2.86 1axmA1 ALA 129 H -0.11 0.05 -0.01 -0.55 8.40 7.78 1axmA1 ALA 129 HA -0.20 0.19 0.63 -0.75 4.34 4.21 1axmA1 ALA 129 HB3 -0.06 0.03 -0.02 -0.04 1.41 1.31 1axmA1 ILE 130 H -0.13 0.07 -0.50 -0.55 8.25 7.14 1axmA1 ILE 130 HA 0.16 0.36 0.89 -0.75 4.18 4.84 1axmA1 ILE 130 HB -0.00 0.03 0.07 -0.04 1.89 1.95 1axmA1 ILE 130 HG12 -0.19 0.03 -0.15 -0.04 1.49 1.14 1axmA1 ILE 130 HG13 -0.16 0.08 -0.54 -0.04 1.21 0.55 1axmA1 ILE 130 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 1axmA1 ILE 130 HD13 -0.64 -0.04 -0.14 -0.04 0.88 0.01 1axmA1 LEU 131 H -0.29 0.18 -0.44 -0.55 8.37 7.27 1axmA1 LEU 131 HA -0.08 0.13 0.64 -0.75 4.35 4.29 1axmA1 LEU 131 HB2 -0.49 0.05 0.23 -0.04 1.64 1.39 1axmA1 LEU 131 HB3 -0.93 0.01 0.03 -0.04 1.64 0.71 1axmA1 LEU 131 HG -0.22 0.09 -0.03 -0.04 1.64 1.44 1axmA1 LEU 131 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 1axmA1 LEU 131 HD23 -0.06 -0.00 -0.12 -0.04 0.89 0.67 1axmA1 PHE 132 H 0.28 0.70 0.32 -0.55 8.34 9.09 1axmA1 PHE 132 HA 0.06 0.16 0.87 -0.75 4.62 4.96 1axmA1 PHE 132 HB2 0.31 0.18 0.07 -0.04 3.15 3.67 1axmA1 PHE 132 HB3 0.23 -0.07 -0.17 -0.04 3.06 3.02 1axmA1 PHE 132 HD2 0.10 0.08 -0.25 -0.04 7.28 7.16 1axmA1 PHE 132 HE2 0.01 0.14 -0.17 -0.04 7.38 7.32 1axmA1 PHE 132 HZ -0.02 -0.07 -0.25 -0.04 7.32 6.94 1axmA1 LEU 133 H 0.35 0.71 0.28 -0.55 8.37 9.17 1axmA1 LEU 133 HA 0.28 0.14 0.96 -0.75 4.35 4.99 1axmA1 LEU 133 HB2 0.51 -0.03 -0.05 -0.04 1.64 2.03 1axmA1 LEU 133 HB3 0.49 0.02 0.20 -0.04 1.64 2.31 1axmA1 LEU 133 HG 0.18 -0.01 -0.14 -0.04 1.64 1.63 1axmA1 LEU 133 HD13 -0.01 0.03 0.09 -0.04 0.93 0.99 1axmA1 LEU 133 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.96 1axmA1 PRO 134 HA 0.17 0.24 0.83 -0.51 4.44 5.17 1axmA1 PRO 134 HB2 0.10 0.01 0.22 -0.04 2.28 2.57 1axmA1 PRO 134 HB3 0.11 0.02 0.09 -0.04 2.02 2.21 1axmA1 PRO 134 HG2 0.16 0.03 0.05 -0.04 2.03 2.24 1axmA1 PRO 134 HG3 0.24 0.01 -0.02 -0.04 2.03 2.22 1axmA1 PRO 134 HD2 0.15 0.12 0.24 -0.04 3.68 4.15 1axmA1 PRO 134 HD3 0.27 0.18 0.02 -0.04 3.65 4.07 1axmA1 LEU 135 H 0.16 0.47 0.44 -0.55 8.37 8.90 1axmA1 LEU 135 HA 0.06 0.16 0.74 -0.75 4.35 4.55 1axmA1 LEU 135 HB2 0.13 -0.05 0.15 -0.04 1.64 1.83 1axmA1 LEU 135 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 1axmA1 LEU 135 HG 0.01 0.02 0.03 -0.04 1.64 1.66 1axmA1 LEU 135 HD13 0.12 0.04 -0.16 -0.04 0.93 0.89 1axmA1 LEU 135 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.85 1axmA1 PRO 136 HA -0.01 0.13 0.73 -0.51 4.44 4.79 1axmA1 PRO 136 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.20 1axmA1 PRO 136 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 1axmA1 PRO 136 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 1axmA1 PRO 136 HG3 0.02 0.11 0.03 -0.04 2.03 2.14 1axmA1 PRO 136 HD2 -0.00 0.04 0.24 -0.04 3.68 3.92 1axmA1 PRO 136 HD3 0.02 0.23 0.35 -0.04 3.65 4.21 1axmA1 VAL 137 H -0.03 0.35 0.22 -0.55 8.24 8.24 1axmA1 VAL 137 HA -0.05 0.15 0.82 -0.75 4.13 4.29 1axmA1 VAL 137 HB -0.08 0.02 -0.09 -0.04 2.12 1.93 1axmA1 VAL 137 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 1axmA1 VAL 137 HG23 -0.05 -0.03 -0.11 -0.04 0.95 0.73 1axmA1 SER 138 H -0.03 0.14 0.01 -0.55 8.46 8.03 1axmA1 SER 138 HA -0.02 0.02 0.17 -0.75 4.49 3.91 1axmA1 SER 138 HB2 -0.02 0.07 -0.34 -0.04 3.95 3.63 1axmA1 SER 138 HB3 -0.02 0.02 0.04 -0.04 3.93 3.94