============================================================================= 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 6 0.840 25.222 9.913 122.893 -99.200 -91.000 HIS 12 0.900 31.435 12.784 118.362 -99.200 -91.000 PHE 13 1.000 29.901 8.559 125.404 -99.200 -91.000 HIS 32 0.900 41.803 12.557 130.471 -99.200 -91.000 TYR 46 0.840 31.323 26.613 139.236 -99.200 -91.000 TYR 55 0.840 35.806 23.115 139.093 -99.200 -91.000 TYR 64 0.840 39.241 27.960 129.901 -99.200 -91.000 PHE 75 1.000 29.477 26.397 130.880 -99.200 -91.000 HIS 83 0.900 13.173 11.903 127.063 -99.200 -91.000 TYR 84 0.840 17.328 14.859 124.133 -99.200 -91.000 TYR 87 0.840 24.423 21.492 131.223 -99.200 -91.000 HIS 92 0.900 31.049 34.991 127.284 -99.200 -91.000 TRP 97 1.040 28.437 33.637 122.454 -99.200 -91.000 TRP6 97 1.020 30.641 34.420 122.887 -99.200 -91.000 PHE 98 1.000 22.114 27.658 124.405 -99.200 -91.000 HIS 114 0.900 19.913 31.404 118.408 -99.200 -91.000 TYR 115 0.840 15.454 28.069 122.611 -99.200 -91.000 PHE 122 1.000 26.441 18.475 125.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axmC1 LYS 10 HA 0.01 -0.06 0.13 -0.75 4.32 3.65 1axmC1 PRO 11 HA -0.01 0.12 0.56 -0.51 4.44 4.60 1axmC1 PRO 11 HB2 -0.02 -0.06 -0.00 -0.04 2.28 2.16 1axmC1 PRO 11 HB3 -0.02 -0.04 -0.03 -0.04 2.02 1.88 1axmC1 PRO 11 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.02 1axmC1 PRO 11 HG3 -0.01 -0.02 0.05 -0.04 2.03 2.00 1axmC1 PRO 11 HD2 -0.01 0.29 0.16 -0.04 3.68 4.08 1axmC1 PRO 11 HD3 -0.01 0.02 0.13 -0.04 3.65 3.75 1axmC1 LYS 12 H 0.00 0.32 0.40 -0.55 8.42 8.59 1axmC1 LYS 12 HA 0.02 0.17 0.97 -0.75 4.32 4.72 1axmC1 LYS 12 HB2 0.04 -0.10 -0.01 -0.04 1.87 1.76 1axmC1 LYS 12 HB3 0.06 -0.05 0.03 -0.04 1.79 1.80 1axmC1 LYS 12 HG2 0.03 0.02 -0.10 -0.04 1.46 1.37 1axmC1 LYS 12 HG3 0.03 0.15 0.05 -0.04 1.46 1.65 1axmC1 LYS 12 HD2 0.06 -0.07 -0.03 -0.04 1.69 1.61 1axmC1 LYS 12 HD3 0.07 -0.05 -0.05 -0.04 1.68 1.62 1axmC1 LYS 12 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 1axmC1 LYS 12 HE3 0.05 0.00 -0.01 -0.04 2.99 2.98 1axmC1 LEU 13 H 0.07 0.58 0.25 -0.55 8.37 8.73 1axmC1 LEU 13 HA 0.08 0.26 0.91 -0.75 4.35 4.85 1axmC1 LEU 13 HB2 0.09 0.12 0.17 -0.04 1.64 1.98 1axmC1 LEU 13 HB3 0.19 -0.05 -0.01 -0.04 1.64 1.73 1axmC1 LEU 13 HG -0.06 -0.02 -0.29 -0.04 1.64 1.24 1axmC1 LEU 13 HD13 -0.44 -0.00 -0.08 -0.04 0.93 0.37 1axmC1 LEU 13 HD23 -0.07 0.03 -0.07 -0.04 0.89 0.74 1axmC1 LEU 14 H 0.19 0.27 0.10 -0.55 8.37 8.39 1axmC1 LEU 14 HA 0.30 0.18 0.86 -0.75 4.35 4.94 1axmC1 LEU 14 HB2 0.14 -0.00 0.18 -0.04 1.64 1.91 1axmC1 LEU 14 HB3 0.45 0.01 -0.02 -0.04 1.64 2.04 1axmC1 LEU 14 HG -0.01 -0.01 -0.19 -0.04 1.64 1.39 1axmC1 LEU 14 HD13 -0.49 0.00 -0.12 -0.04 0.93 0.28 1axmC1 LEU 14 HD23 0.14 0.02 -0.18 -0.04 0.89 0.82 1axmC1 TYR 15 H 0.38 0.76 0.28 -0.55 8.29 9.15 1axmC1 TYR 15 HA -0.04 0.29 0.85 -0.75 4.56 4.91 1axmC1 TYR 15 HB2 0.19 -0.02 0.01 -0.04 3.06 3.20 1axmC1 TYR 15 HB3 0.09 0.07 0.22 -0.04 2.98 3.32 1axmC1 TYR 15 HD2 -0.53 -0.02 -0.21 -0.04 7.15 6.35 1axmC1 TYR 15 HE2 -0.27 0.04 -0.18 -0.04 6.85 6.39 1axmC1 CYS 16 H -0.51 0.71 0.28 -0.55 8.50 8.43 1axmC1 CYS 16 HA -0.69 0.29 0.75 -0.75 4.58 4.18 1axmC1 CYS 16 HB2 -0.82 0.01 -0.02 -0.04 2.97 2.10 1axmC1 CYS 16 HB3 -0.44 -0.05 0.10 -0.04 2.97 2.53 1axmC1 SER 17 H -0.32 0.40 0.23 -0.55 8.46 8.23 1axmC1 SER 17 HA -0.29 0.05 0.35 -0.75 4.49 3.85 1axmC1 SER 17 HB2 -0.23 0.04 0.11 -0.04 3.95 3.83 1axmC1 SER 17 HB3 -0.11 -0.05 0.04 -0.04 3.93 3.76 1axmC1 ASN 18 H -0.31 0.18 -0.43 -0.55 8.53 7.43 1axmC1 ASN 18 HA -0.14 0.02 0.54 -0.75 4.76 4.43 1axmC1 ASN 18 HB2 -0.18 -0.03 -0.24 -0.04 2.88 2.38 1axmC1 ASN 18 HB3 -0.20 0.15 0.03 -0.04 2.79 2.73 1axmC1 ASN 18 HD21 -0.09 -0.31 -0.01 -0.04 7.03 6.58 1axmC1 ASN 18 HD22 -0.12 0.48 -0.11 -0.04 7.74 7.94 1axmC1 GLY 19 H -0.10 0.22 0.21 -0.55 8.43 8.22 1axmC1 GLY 19 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.74 1axmC1 GLY 19 HA3 0.06 0.23 0.45 -0.51 4.01 4.23 1axmC1 GLY 20 H -0.25 0.10 -0.67 -0.55 8.43 7.06 1axmC1 GLY 20 HA2 -0.87 0.12 0.23 -0.51 4.01 2.97 1axmC1 GLY 20 HA3 -0.14 -0.09 0.22 -0.51 4.01 3.49 1axmC1 HIS 21 H -0.41 0.28 -0.00 -0.55 8.41 7.74 1axmC1 HIS 21 HA -0.25 0.24 0.81 -0.75 4.63 4.68 1axmC1 HIS 21 HB2 -0.18 0.01 -0.14 -0.04 3.26 2.91 1axmC1 HIS 21 HB3 -0.07 -0.22 -0.01 -0.04 3.20 2.86 1axmC1 HIS 21 HD2 -0.01 -0.17 -0.32 -0.04 6.97 6.42 1axmC1 HIS 21 HE1 -0.07 0.09 -0.05 -0.04 7.75 7.68 1axmC1 PHE 22 H 0.13 0.47 0.35 -0.55 8.34 8.75 1axmC1 PHE 22 HA 0.16 0.22 0.77 -0.75 4.62 5.02 1axmC1 PHE 22 HB2 0.10 -0.05 0.05 -0.04 3.15 3.20 1axmC1 PHE 22 HB3 0.10 0.05 -0.02 -0.04 3.06 3.15 1axmC1 PHE 22 HD2 0.13 -0.02 -0.34 -0.04 7.28 7.01 1axmC1 PHE 22 HE2 0.04 0.09 -0.09 -0.04 7.38 7.38 1axmC1 PHE 22 HZ -0.05 -0.03 -0.06 -0.04 7.32 7.15 1axmC1 LEU 23 H 0.30 0.58 0.28 -0.55 8.37 8.98 1axmC1 LEU 23 HA 0.15 0.13 0.55 -0.75 4.35 4.43 1axmC1 LEU 23 HB2 0.42 0.04 0.12 -0.04 1.64 2.18 1axmC1 LEU 23 HB3 0.10 -0.07 0.14 -0.04 1.64 1.77 1axmC1 LEU 23 HG -0.01 -0.02 -0.19 -0.04 1.64 1.38 1axmC1 LEU 23 HD13 0.13 0.04 -0.09 -0.04 0.93 0.98 1axmC1 LEU 23 HD23 -0.36 -0.01 -0.11 -0.04 0.89 0.37 1axmC1 ARG 24 H 0.08 0.76 0.35 -0.55 8.46 9.09 1axmC1 ARG 24 HA 0.08 0.25 1.00 -0.75 4.34 4.91 1axmC1 ARG 24 HB2 0.14 0.04 -0.33 -0.04 1.90 1.72 1axmC1 ARG 24 HB3 0.09 -0.07 -0.19 -0.04 1.80 1.59 1axmC1 ARG 24 HG2 0.11 0.20 -0.49 -0.04 1.67 1.45 1axmC1 ARG 24 HG3 0.13 -0.14 -0.37 -0.04 1.67 1.24 1axmC1 ARG 24 HD2 0.06 -0.07 -0.25 -0.04 3.22 2.91 1axmC1 ARG 24 HD3 0.11 -0.06 -0.25 -0.04 3.22 2.98 1axmC1 ILE 25 H 0.03 0.39 0.11 -0.55 8.25 8.23 1axmC1 ILE 25 HA -0.01 0.16 0.69 -0.75 4.18 4.27 1axmC1 ILE 25 HB -0.03 -0.06 0.11 -0.04 1.89 1.88 1axmC1 ILE 25 HG12 -0.03 0.01 -0.21 -0.04 1.49 1.21 1axmC1 ILE 25 HG13 -0.03 0.00 -0.18 -0.04 1.21 0.97 1axmC1 ILE 25 HG23 -0.05 0.01 -0.23 -0.04 0.93 0.62 1axmC1 ILE 25 HD13 -0.07 -0.01 -0.20 -0.04 0.88 0.56 1axmC1 LEU 26 H -0.03 0.43 0.18 -0.55 8.37 8.40 1axmC1 LEU 26 HA -0.31 0.06 0.47 -0.75 4.35 3.82 1axmC1 LEU 26 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.60 1axmC1 LEU 26 HB3 -0.07 -0.11 -0.04 -0.04 1.64 1.39 1axmC1 LEU 26 HG 0.01 0.08 -0.14 -0.04 1.64 1.55 1axmC1 LEU 26 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.81 1axmC1 LEU 26 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 1axmC1 PRO 27 HA -0.14 0.12 0.33 -0.51 4.44 4.24 1axmC1 PRO 27 HB2 -0.04 0.05 0.02 -0.04 2.28 2.27 1axmC1 PRO 27 HB3 -0.11 0.06 0.13 -0.04 2.02 2.06 1axmC1 PRO 27 HG2 -0.06 -0.11 0.10 -0.04 2.03 1.92 1axmC1 PRO 27 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1axmC1 PRO 27 HD2 -0.21 0.06 0.18 -0.04 3.68 3.66 1axmC1 PRO 27 HD3 -1.02 0.16 0.19 -0.04 3.65 2.94 1axmC1 ASP 28 H -0.05 0.07 -0.19 -0.55 8.40 7.69 1axmC1 ASP 28 HA 0.00 0.14 0.45 -0.75 4.63 4.47 1axmC1 ASP 28 HB2 0.01 0.04 0.17 -0.04 2.71 2.89 1axmC1 ASP 28 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 1axmC1 GLY 29 H -0.02 0.41 -0.82 -0.55 8.43 7.46 1axmC1 GLY 29 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 1axmC1 GLY 29 HA3 0.09 0.10 0.48 -0.51 4.01 4.17 1axmC1 THR 30 H 0.00 -0.04 -0.43 -0.55 8.28 7.26 1axmC1 THR 30 HA 0.05 0.17 0.63 -0.75 4.39 4.48 1axmC1 THR 30 HB 0.00 -0.12 -0.01 -0.04 4.32 4.16 1axmC1 THR 30 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 1axmC1 VAL 31 H 0.03 0.27 0.15 -0.55 8.24 8.14 1axmC1 VAL 31 HA 0.01 0.31 0.88 -0.75 4.13 4.58 1axmC1 VAL 31 HB 0.03 -0.02 -0.08 -0.04 2.12 2.01 1axmC1 VAL 31 HG13 0.00 0.00 -0.20 -0.04 0.97 0.73 1axmC1 VAL 31 HG23 -0.00 -0.01 -0.44 -0.04 0.95 0.46 1axmC1 ASP 32 H 0.03 0.59 0.19 -0.55 8.40 8.66 1axmC1 ASP 32 HA -0.01 0.03 0.54 -0.75 4.63 4.44 1axmC1 ASP 32 HB2 -0.03 0.14 0.36 -0.04 2.71 3.14 1axmC1 ASP 32 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.70 1axmC1 GLY 33 H -0.03 0.35 0.29 -0.55 8.43 8.50 1axmC1 GLY 33 HA2 0.10 0.40 0.98 -0.51 4.01 4.98 1axmC1 GLY 33 HA3 0.00 -0.02 0.23 -0.51 4.01 3.71 1axmC1 THR 34 H 0.24 0.17 0.33 -0.55 8.28 8.47 1axmC1 THR 34 HA 0.25 0.10 0.53 -0.75 4.39 4.52 1axmC1 THR 34 HB 0.14 0.17 -0.03 -0.04 4.32 4.56 1axmC1 THR 34 HG23 0.22 0.04 -0.18 -0.04 1.22 1.25 1axmC1 ARG 35 H 0.10 0.12 0.21 -0.55 8.46 8.34 1axmC1 ARG 35 HA -0.00 0.27 0.84 -0.75 4.34 4.70 1axmC1 ARG 35 HB2 -0.00 -0.08 0.14 -0.04 1.90 1.92 1axmC1 ARG 35 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.86 1axmC1 ARG 35 HG2 -0.33 0.44 0.19 -0.04 1.67 1.93 1axmC1 ARG 35 HG3 -0.46 -0.10 -0.01 -0.04 1.67 1.06 1axmC1 ARG 35 HD2 -0.12 -0.08 0.03 -0.04 3.22 3.01 1axmC1 ARG 35 HD3 -0.10 -0.08 0.04 -0.04 3.22 3.04 1axmC1 ASP 36 H 0.14 -0.01 0.04 -0.55 8.40 8.03 1axmC1 ASP 36 HA 0.09 0.06 0.43 -0.75 4.63 4.45 1axmC1 ASP 36 HB2 0.06 0.05 0.11 -0.04 2.71 2.90 1axmC1 ASP 36 HB3 0.08 0.01 0.14 -0.04 2.70 2.90 1axmC1 ARG 37 H 0.07 0.23 0.28 -0.55 8.46 8.49 1axmC1 ARG 37 HA -0.46 0.14 0.39 -0.75 4.34 3.67 1axmC1 ARG 37 HB2 -0.02 0.11 0.13 -0.04 1.90 2.07 1axmC1 ARG 37 HB3 -0.08 -0.04 0.06 -0.04 1.80 1.70 1axmC1 ARG 37 HG2 -0.21 -0.01 0.00 -0.04 1.67 1.41 1axmC1 ARG 37 HG3 -0.65 0.02 0.07 -0.04 1.67 1.07 1axmC1 ARG 37 HD2 -0.08 0.02 -0.01 -0.04 3.22 3.10 1axmC1 ARG 37 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.10 1axmC1 SER 38 H -0.02 -0.03 -0.35 -0.55 8.46 7.52 1axmC1 SER 38 HA -0.07 0.20 0.53 -0.75 4.49 4.40 1axmC1 SER 38 HB2 -0.02 -0.04 -0.05 -0.04 3.95 3.80 1axmC1 SER 38 HB3 -0.03 0.03 0.10 -0.04 3.93 3.98 1axmC1 ASP 39 H -0.04 0.33 -0.62 -0.55 8.40 7.53 1axmC1 ASP 39 HA -0.04 0.04 0.52 -0.75 4.63 4.40 1axmC1 ASP 39 HB2 0.04 0.12 0.05 -0.04 2.71 2.88 1axmC1 ASP 39 HB3 0.02 -0.02 -0.04 -0.04 2.70 2.63 1axmC1 GLN 40 H -0.15 0.16 0.12 -0.55 8.47 8.06 1axmC1 GLN 40 HA -0.11 0.18 0.54 -0.75 4.36 4.21 1axmC1 GLN 40 HB2 -0.29 -0.01 0.13 -0.04 2.15 1.94 1axmC1 GLN 40 HB3 -0.23 0.00 0.23 -0.04 2.02 1.99 1axmC1 GLN 40 HG2 -0.09 0.03 0.01 -0.04 2.40 2.31 1axmC1 GLN 40 HG3 -0.10 0.07 0.03 -0.04 2.39 2.36 1axmC1 GLN 40 HE21 -0.05 -0.00 0.03 -0.04 6.97 6.90 1axmC1 GLN 40 HE22 -0.07 -0.00 0.04 -0.04 7.69 7.61 1axmC1 HIS 41 H -0.02 0.14 -0.67 -0.55 8.41 7.32 1axmC1 HIS 41 HA -0.01 0.15 0.81 -0.75 4.63 4.84 1axmC1 HIS 41 HB2 0.02 -0.05 -0.16 -0.04 3.26 3.03 1axmC1 HIS 41 HB3 0.01 0.14 -0.06 -0.04 3.20 3.25 1axmC1 HIS 41 HD2 0.01 -0.03 -0.09 -0.04 6.97 6.82 1axmC1 HIS 41 HE1 0.00 0.03 -0.03 -0.04 7.75 7.72 1axmC1 ILE 42 H 0.01 0.22 -0.01 -0.55 8.25 7.92 1axmC1 ILE 42 HA 0.08 0.29 0.89 -0.75 4.18 4.68 1axmC1 ILE 42 HB 0.08 0.01 0.03 -0.04 1.89 1.97 1axmC1 ILE 42 HG12 -0.06 0.17 0.04 -0.04 1.49 1.60 1axmC1 ILE 42 HG13 -0.10 0.01 -0.31 -0.04 1.21 0.77 1axmC1 ILE 42 HG23 0.10 -0.03 -0.25 -0.04 0.93 0.70 1axmC1 ILE 42 HD13 -0.35 0.05 -0.02 -0.04 0.88 0.52 1axmC1 GLN 43 H 0.00 -0.08 -0.05 -0.55 8.47 7.80 1axmC1 GLN 43 HA -0.02 0.25 0.54 -0.75 4.36 4.37 1axmC1 GLN 43 HB2 -0.01 -0.21 0.15 -0.04 2.15 2.03 1axmC1 GLN 43 HB3 -0.02 0.09 0.02 -0.04 2.02 2.06 1axmC1 GLN 43 HG2 -0.04 -0.10 0.02 -0.04 2.40 2.24 1axmC1 GLN 43 HG3 -0.04 0.01 0.01 -0.04 2.39 2.33 1axmC1 GLN 43 HE21 -0.10 0.04 -0.08 -0.04 6.97 6.79 1axmC1 GLN 43 HE22 -0.09 -0.03 -0.10 -0.04 7.69 7.43 1axmC1 LEU 44 H -0.01 0.65 0.32 -0.55 8.37 8.78 1axmC1 LEU 44 HA -0.05 0.24 0.97 -0.75 4.35 4.76 1axmC1 LEU 44 HB2 -0.04 -0.03 -0.11 -0.04 1.64 1.42 1axmC1 LEU 44 HB3 -0.07 -0.06 -0.19 -0.04 1.64 1.27 1axmC1 LEU 44 HG 0.00 0.27 -0.30 -0.04 1.64 1.57 1axmC1 LEU 44 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1axmC1 LEU 44 HD23 -0.03 0.06 -0.43 -0.04 0.89 0.45 1axmC1 GLN 45 H -0.07 0.60 0.15 -0.55 8.47 8.60 1axmC1 GLN 45 HA -0.02 0.12 0.87 -0.75 4.36 4.58 1axmC1 GLN 45 HB2 -0.05 -0.01 -0.10 -0.04 2.15 1.95 1axmC1 GLN 45 HB3 -0.07 -0.01 0.13 -0.04 2.02 2.03 1axmC1 GLN 45 HG2 -0.02 -0.01 -0.07 -0.04 2.40 2.26 1axmC1 GLN 45 HG3 -0.01 0.04 -0.14 -0.04 2.39 2.24 1axmC1 GLN 45 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1axmC1 GLN 45 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.54 1axmC1 LEU 46 H 0.00 0.19 0.04 -0.55 8.37 8.06 1axmC1 LEU 46 HA 0.03 0.29 0.85 -0.75 4.35 4.76 1axmC1 LEU 46 HB2 0.05 -0.00 0.14 -0.04 1.64 1.78 1axmC1 LEU 46 HB3 0.09 0.02 -0.05 -0.04 1.64 1.65 1axmC1 LEU 46 HG 0.02 0.00 -0.06 -0.04 1.64 1.57 1axmC1 LEU 46 HD13 0.03 0.01 -0.11 -0.04 0.93 0.81 1axmC1 LEU 46 HD23 -0.11 -0.00 -0.18 -0.04 0.89 0.56 1axmC1 SER 47 H 0.13 0.38 0.18 -0.55 8.46 8.60 1axmC1 SER 47 HA 0.06 0.08 0.62 -0.75 4.49 4.49 1axmC1 SER 47 HB2 0.12 0.02 0.07 -0.04 3.95 4.12 1axmC1 SER 47 HB3 0.14 -0.08 0.14 -0.04 3.93 4.09 1axmC1 ALA 48 H 0.07 0.17 0.17 -0.55 8.40 8.26 1axmC1 ALA 48 HA 0.11 0.12 0.60 -0.75 4.34 4.42 1axmC1 ALA 48 HB3 0.06 0.01 0.05 -0.04 1.41 1.48 1axmC1 GLU 49 H 0.09 0.28 0.15 -0.55 8.60 8.57 1axmC1 GLU 49 HA 0.06 0.21 0.94 -0.75 4.29 4.75 1axmC1 GLU 49 HB2 0.16 0.09 -0.28 -0.04 2.09 2.03 1axmC1 GLU 49 HB3 0.12 -0.11 -0.06 -0.04 1.99 1.90 1axmC1 GLU 49 HG2 0.08 -0.12 -0.10 -0.04 2.34 2.16 1axmC1 GLU 49 HG3 0.06 0.01 -0.19 -0.04 2.34 2.18 1axmC1 SER 50 H 0.07 0.08 0.18 -0.55 8.46 8.23 1axmC1 SER 50 HA 0.03 0.30 0.90 -0.75 4.49 4.97 1axmC1 SER 50 HB2 0.04 -0.15 0.12 -0.04 3.95 3.92 1axmC1 SER 50 HB3 0.02 -0.02 0.20 -0.04 3.93 4.09 1axmC1 VAL 51 H 0.02 0.16 0.15 -0.55 8.24 8.03 1axmC1 VAL 51 HA 0.03 0.14 0.34 -0.75 4.13 3.89 1axmC1 VAL 51 HB 0.02 -0.01 0.13 -0.04 2.12 2.21 1axmC1 VAL 51 HG13 0.01 0.02 0.14 -0.04 0.97 1.10 1axmC1 VAL 51 HG23 0.01 0.00 0.09 -0.04 0.95 1.02 1axmC1 GLY 52 H 0.04 -0.08 -1.01 -0.55 8.43 6.83 1axmC1 GLY 52 HA2 0.03 0.17 0.59 -0.51 4.01 4.29 1axmC1 GLY 52 HA3 0.03 0.01 0.27 -0.51 4.01 3.81 1axmC1 GLU 53 H 0.05 -0.09 0.10 -0.55 8.60 8.12 1axmC1 GLU 53 HA 0.08 0.16 0.62 -0.75 4.29 4.40 1axmC1 GLU 53 HB2 0.08 -0.18 0.08 -0.04 2.09 2.03 1axmC1 GLU 53 HB3 0.09 0.11 0.04 -0.04 1.99 2.18 1axmC1 GLU 53 HG2 0.02 0.05 -0.02 -0.04 2.34 2.35 1axmC1 GLU 53 HG3 0.03 -0.08 0.06 -0.04 2.34 2.31 1axmC1 VAL 54 H 0.14 0.35 0.40 -0.55 8.24 8.58 1axmC1 VAL 54 HA 0.22 0.25 0.80 -0.75 4.13 4.64 1axmC1 VAL 54 HB 0.29 -0.01 -0.08 -0.04 2.12 2.29 1axmC1 VAL 54 HG13 0.19 -0.05 -0.17 -0.04 0.97 0.91 1axmC1 VAL 54 HG23 0.18 0.02 -0.22 -0.04 0.95 0.89 1axmC1 TYR 55 H 0.30 0.45 0.32 -0.55 8.29 8.81 1axmC1 TYR 55 HA 0.21 0.36 0.89 -0.75 4.56 5.26 1axmC1 TYR 55 HB2 0.15 0.01 0.14 -0.04 3.06 3.33 1axmC1 TYR 55 HB3 0.29 -0.01 0.00 -0.04 2.98 3.22 1axmC1 TYR 55 HD2 0.25 -0.03 -0.16 -0.04 7.15 7.16 1axmC1 TYR 55 HE2 -0.09 -0.13 -0.11 -0.04 6.85 6.49 1axmC1 ILE 56 H 0.23 0.30 0.15 -0.55 8.25 8.37 1axmC1 ILE 56 HA -0.02 0.19 0.87 -0.75 4.18 4.46 1axmC1 ILE 56 HB -0.11 -0.00 0.10 -0.04 1.89 1.84 1axmC1 ILE 56 HG12 -0.31 0.00 -0.18 -0.04 1.49 0.96 1axmC1 ILE 56 HG13 -0.08 -0.00 -0.86 -0.04 1.21 0.23 1axmC1 ILE 56 HG23 -0.18 -0.01 -0.23 -0.04 0.93 0.47 1axmC1 ILE 56 HD13 -0.67 0.01 -0.19 -0.04 0.88 -0.02 1axmC1 LYS 57 H -0.12 0.50 0.18 -0.55 8.42 8.42 1axmC1 LYS 57 HA -0.28 0.33 1.26 -0.75 4.32 4.88 1axmC1 LYS 57 HB2 -0.66 0.23 -0.13 -0.04 1.87 1.27 1axmC1 LYS 57 HB3 -1.64 -0.09 -0.11 -0.04 1.79 -0.09 1axmC1 LYS 57 HG2 -0.22 -0.09 0.06 -0.04 1.46 1.16 1axmC1 LYS 57 HG3 -0.37 0.03 -0.04 -0.04 1.46 1.04 1axmC1 LYS 57 HD2 -0.16 -0.01 -0.05 -0.04 1.69 1.42 1axmC1 LYS 57 HD3 -0.11 -0.11 -0.04 -0.04 1.68 1.37 1axmC1 LYS 57 HE2 0.04 -0.10 -0.07 -0.04 2.99 2.83 1axmC1 LYS 57 HE3 -0.04 0.03 -0.08 -0.04 2.99 2.86 1axmC1 SER 58 H -0.14 0.57 0.12 -0.55 8.46 8.46 1axmC1 SER 58 HA -0.05 0.29 0.59 -0.75 4.49 4.57 1axmC1 SER 58 HB2 -0.04 0.11 0.07 -0.04 3.95 4.05 1axmC1 SER 58 HB3 -0.04 -0.12 0.02 -0.04 3.93 3.75 1axmC1 THR 59 H -0.02 0.40 0.20 -0.55 8.28 8.31 1axmC1 THR 59 HA -0.04 0.20 0.66 -0.75 4.39 4.45 1axmC1 THR 59 HB -0.02 0.02 0.02 -0.04 4.32 4.30 1axmC1 THR 59 HG23 -0.03 0.02 -0.17 -0.04 1.22 1.00 1axmC1 GLU 60 H 0.02 0.07 0.11 -0.55 8.60 8.25 1axmC1 GLU 60 HA 0.02 0.11 0.35 -0.75 4.29 4.01 1axmC1 GLU 60 HB2 0.03 -0.03 0.22 -0.04 2.09 2.27 1axmC1 GLU 60 HB3 0.19 -0.00 0.14 -0.04 1.99 2.28 1axmC1 GLU 60 HG2 0.00 -0.03 0.12 -0.04 2.34 2.39 1axmC1 GLU 60 HG3 -0.06 0.01 0.15 -0.04 2.34 2.40 1axmC1 THR 61 H 0.04 -0.04 -0.23 -0.55 8.28 7.50 1axmC1 THR 61 HA 0.03 0.29 1.02 -0.75 4.39 4.98 1axmC1 THR 61 HB -0.01 0.04 0.12 -0.04 4.32 4.43 1axmC1 THR 61 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.12 1axmC1 GLY 62 H -0.02 0.05 -0.53 -0.55 8.43 7.38 1axmC1 GLY 62 HA2 -0.09 0.27 0.33 -0.51 4.01 4.01 1axmC1 GLY 62 HA3 -0.00 0.00 0.17 -0.51 4.01 3.67 1axmC1 GLN 63 H -0.02 -0.07 -0.68 -0.55 8.47 7.15 1axmC1 GLN 63 HA 0.11 0.14 0.44 -0.75 4.36 4.30 1axmC1 GLN 63 HB2 -0.03 -0.15 -0.12 -0.04 2.15 1.82 1axmC1 GLN 63 HB3 0.01 0.12 -0.15 -0.04 2.02 1.97 1axmC1 GLN 63 HG2 0.02 0.05 -0.04 -0.04 2.40 2.39 1axmC1 GLN 63 HG3 -0.01 -0.12 -0.12 -0.04 2.39 2.10 1axmC1 GLN 63 HE21 -0.07 -0.05 -0.03 -0.04 6.97 6.78 1axmC1 GLN 63 HE22 -0.06 -0.11 -0.08 -0.04 7.69 7.39 1axmC1 TYR 64 H 0.27 0.52 0.16 -0.55 8.29 8.69 1axmC1 TYR 64 HA 0.03 0.23 1.01 -0.75 4.56 5.08 1axmC1 TYR 64 HB2 0.04 -0.10 -0.10 -0.04 3.06 2.86 1axmC1 TYR 64 HB3 0.11 0.05 0.03 -0.04 2.98 3.13 1axmC1 TYR 64 HD2 0.26 -0.02 -0.11 -0.04 7.15 7.24 1axmC1 TYR 64 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 1axmC1 LEU 65 H 0.05 0.65 0.36 -0.55 8.37 8.88 1axmC1 LEU 65 HA -0.07 0.18 0.68 -0.75 4.35 4.39 1axmC1 LEU 65 HB2 -0.07 -0.00 0.07 -0.04 1.64 1.60 1axmC1 LEU 65 HB3 -0.02 -0.05 0.15 -0.04 1.64 1.67 1axmC1 LEU 65 HG -0.18 -0.04 -0.08 -0.04 1.64 1.29 1axmC1 LEU 65 HD13 -0.22 -0.01 -0.18 -0.04 0.93 0.48 1axmC1 LEU 65 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1axmC1 ALA 66 H -0.15 0.62 0.35 -0.55 8.40 8.67 1axmC1 ALA 66 HA 0.12 0.31 0.64 -0.75 4.34 4.65 1axmC1 ALA 66 HB3 -0.29 -0.03 -0.15 -0.04 1.41 0.89 1axmC1 ASP 68 HA 0.16 -0.05 0.23 -0.75 4.63 4.22 1axmC1 ASP 68 HB2 0.01 -0.22 0.20 -0.04 2.71 2.66 1axmC1 ASP 68 HB3 -0.13 0.09 0.07 -0.04 2.70 2.70 1axmC1 THR 69 H 0.12 0.14 0.14 -0.55 8.28 8.14 1axmC1 THR 69 HA 0.41 0.15 0.50 -0.75 4.39 4.70 1axmC1 THR 69 HB 0.18 0.04 0.08 -0.04 4.32 4.58 1axmC1 THR 69 HG23 0.16 0.00 0.03 -0.04 1.22 1.37 1axmC1 ASP 70 H 0.08 0.08 -0.18 -0.55 8.40 7.83 1axmC1 ASP 70 HA 0.08 0.21 0.75 -0.75 4.63 4.92 1axmC1 ASP 70 HB2 -0.02 -0.01 0.08 -0.04 2.71 2.72 1axmC1 ASP 70 HB3 -0.04 0.03 0.16 -0.04 2.70 2.81 1axmC1 GLY 71 H 0.05 0.34 -0.53 -0.55 8.43 7.75 1axmC1 GLY 71 HA2 -0.38 0.13 0.26 -0.51 4.01 3.51 1axmC1 GLY 71 HA3 -1.09 0.01 0.50 -0.51 4.01 2.92 1axmC1 LEU 72 H -0.07 -0.08 -0.48 -0.55 8.37 7.18 1axmC1 LEU 72 HA -0.04 0.04 0.63 -0.75 4.35 4.22 1axmC1 LEU 72 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.54 1axmC1 LEU 72 HB3 -0.01 -0.09 0.08 -0.04 1.64 1.57 1axmC1 LEU 72 HG 0.05 0.38 -0.11 -0.04 1.64 1.92 1axmC1 LEU 72 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.91 1axmC1 LEU 72 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.81 1axmC1 LEU 73 H 0.05 0.04 0.17 -0.55 8.37 8.08 1axmC1 LEU 73 HA 0.21 0.33 0.63 -0.75 4.35 4.77 1axmC1 LEU 73 HB2 0.06 -0.07 0.11 -0.04 1.64 1.69 1axmC1 LEU 73 HB3 0.07 -0.02 0.05 -0.04 1.64 1.69 1axmC1 LEU 73 HG 0.13 0.02 -0.01 -0.04 1.64 1.74 1axmC1 LEU 73 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 1axmC1 LEU 73 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 1axmC1 TYR 74 H 0.08 0.51 0.35 -0.55 8.29 8.68 1axmC1 TYR 74 HA 0.03 0.12 0.45 -0.75 4.56 4.41 1axmC1 TYR 74 HB2 0.03 0.07 0.15 -0.04 3.06 3.26 1axmC1 TYR 74 HB3 0.03 0.13 -0.26 -0.04 2.98 2.84 1axmC1 TYR 74 HD2 0.05 0.17 -0.43 -0.04 7.15 6.90 1axmC1 TYR 74 HE2 0.05 -0.06 -0.15 -0.04 6.85 6.65 1axmC1 GLY 75 H 0.07 0.59 0.18 -0.55 8.43 8.72 1axmC1 GLY 75 HA2 -0.15 0.24 0.79 -0.51 4.01 4.38 1axmC1 GLY 75 HA3 -0.04 -0.03 0.25 -0.51 4.01 3.68 1axmC1 SER 76 H -0.31 0.74 0.21 -0.55 8.46 8.55 1axmC1 SER 76 HA 0.15 0.09 0.69 -0.75 4.49 4.66 1axmC1 SER 76 HB2 0.14 -0.11 0.13 -0.04 3.95 4.07 1axmC1 SER 76 HB3 -0.37 0.02 0.00 -0.04 3.93 3.55 1axmC1 GLN 77 H 0.10 0.08 0.18 -0.55 8.47 8.29 1axmC1 GLN 77 HA 0.11 0.20 0.70 -0.75 4.36 4.62 1axmC1 GLN 77 HB2 0.06 -0.05 0.09 -0.04 2.15 2.21 1axmC1 GLN 77 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 1axmC1 GLN 77 HG2 0.07 0.02 -0.04 -0.04 2.40 2.41 1axmC1 GLN 77 HG3 0.06 -0.03 0.03 -0.04 2.39 2.41 1axmC1 GLN 77 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1axmC1 GLN 77 HE22 0.04 -0.02 0.00 -0.04 7.69 7.68 1axmC1 THR 78 H 0.06 -0.00 0.03 -0.55 8.28 7.82 1axmC1 THR 78 HA -0.06 0.34 0.93 -0.75 4.39 4.85 1axmC1 THR 78 HB 0.01 -0.08 -0.04 -0.04 4.32 4.17 1axmC1 THR 78 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.09 1axmC1 PRO 79 HA -0.12 0.05 0.39 -0.51 4.44 4.25 1axmC1 PRO 79 HB2 -0.23 -0.01 0.21 -0.04 2.28 2.20 1axmC1 PRO 79 HB3 -0.33 0.05 0.07 -0.04 2.02 1.77 1axmC1 PRO 79 HG2 -0.57 0.04 0.07 -0.04 2.03 1.54 1axmC1 PRO 79 HG3 -2.18 0.10 0.02 -0.04 2.03 -0.08 1axmC1 PRO 79 HD2 -0.20 0.07 0.16 -0.04 3.68 3.67 1axmC1 PRO 79 HD3 -0.28 0.29 0.25 -0.04 3.65 3.88 1axmC1 ASN 80 H -0.00 0.20 0.23 -0.55 8.53 8.41 1axmC1 ASN 80 HA 0.01 0.32 0.98 -0.75 4.76 5.32 1axmC1 ASN 80 HB2 0.01 -0.21 0.21 -0.04 2.88 2.85 1axmC1 ASN 80 HB3 0.01 0.10 -0.04 -0.04 2.79 2.82 1axmC1 ASN 80 HD21 0.17 0.04 -0.00 -0.04 7.03 7.19 1axmC1 ASN 80 HD22 0.07 0.03 0.01 -0.04 7.74 7.81 1axmC1 GLU 81 H -0.02 0.17 0.16 -0.55 8.60 8.37 1axmC1 GLU 81 HA -0.07 0.13 0.43 -0.75 4.29 4.02 1axmC1 GLU 81 HB2 -0.04 0.04 0.17 -0.04 2.09 2.22 1axmC1 GLU 81 HB3 -0.05 -0.02 0.16 -0.04 1.99 2.04 1axmC1 GLU 81 HG2 -0.11 -0.03 -0.02 -0.04 2.34 2.13 1axmC1 GLU 81 HG3 -0.07 0.03 0.07 -0.04 2.34 2.33 1axmC1 GLU 82 H -0.02 0.07 -0.11 -0.55 8.60 7.99 1axmC1 GLU 82 HA -0.09 0.07 0.43 -0.75 4.29 3.94 1axmC1 GLU 82 HB2 0.12 0.02 -0.04 -0.04 2.09 2.15 1axmC1 GLU 82 HB3 0.14 0.09 0.19 -0.04 1.99 2.36 1axmC1 GLU 82 HG2 0.06 0.01 0.01 -0.04 2.34 2.38 1axmC1 GLU 82 HG3 0.05 -0.09 0.06 -0.04 2.34 2.31 1axmC1 CYS 83 H -0.18 0.37 -0.73 -0.55 8.50 7.42 1axmC1 CYS 83 HA -0.17 0.32 0.91 -0.75 4.58 4.89 1axmC1 CYS 83 HB2 -0.21 0.20 0.02 -0.04 2.97 2.95 1axmC1 CYS 83 HB3 -0.13 -0.02 0.13 -0.04 2.97 2.91 1axmC1 LEU 84 H -0.41 0.23 -0.06 -0.55 8.37 7.58 1axmC1 LEU 84 HA -0.47 0.36 0.97 -0.75 4.35 4.46 1axmC1 LEU 84 HB2 -0.25 0.12 0.24 -0.04 1.64 1.71 1axmC1 LEU 84 HB3 -0.17 -0.11 -0.04 -0.04 1.64 1.28 1axmC1 LEU 84 HG -0.36 0.05 -0.09 -0.04 1.64 1.21 1axmC1 LEU 84 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1axmC1 LEU 84 HD23 0.04 0.03 -0.02 -0.04 0.89 0.90 1axmC1 PHE 85 H 0.09 0.62 0.32 -0.55 8.34 8.82 1axmC1 PHE 85 HA 0.01 0.07 0.91 -0.75 4.62 4.86 1axmC1 PHE 85 HB2 0.14 -0.00 -0.12 -0.04 3.15 3.13 1axmC1 PHE 85 HB3 0.17 -0.02 -0.30 -0.04 3.06 2.88 1axmC1 PHE 85 HD2 0.01 0.00 -0.43 -0.04 7.28 6.81 1axmC1 PHE 85 HE2 0.00 0.17 -0.20 -0.04 7.38 7.31 1axmC1 PHE 85 HZ 0.00 -0.08 -0.22 -0.04 7.32 6.98 1axmC1 LEU 86 H 0.10 0.65 0.25 -0.55 8.37 8.83 1axmC1 LEU 86 HA 0.07 0.01 0.64 -0.75 4.35 4.32 1axmC1 LEU 86 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 1axmC1 LEU 86 HB3 0.02 0.05 -0.03 -0.04 1.64 1.64 1axmC1 LEU 86 HG -0.02 0.02 0.00 -0.04 1.64 1.61 1axmC1 LEU 86 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1axmC1 LEU 86 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 1axmC1 GLU 87 H 0.05 0.52 0.18 -0.55 8.60 8.80 1axmC1 GLU 87 HA -0.35 0.19 0.91 -0.75 4.29 4.28 1axmC1 GLU 87 HB2 0.04 -0.04 -0.09 -0.04 2.09 1.96 1axmC1 GLU 87 HB3 0.02 0.16 0.12 -0.04 1.99 2.25 1axmC1 GLU 87 HG2 -0.18 -0.01 -0.54 -0.04 2.34 1.56 1axmC1 GLU 87 HG3 -0.72 -0.05 -0.18 -0.04 2.34 1.35 1axmC1 ARG 88 H -0.22 0.65 0.31 -0.55 8.46 8.64 1axmC1 ARG 88 HA -0.01 0.15 0.91 -0.75 4.34 4.63 1axmC1 ARG 88 HB2 0.10 -0.05 0.04 -0.04 1.90 1.94 1axmC1 ARG 88 HB3 0.07 0.05 -0.03 -0.04 1.80 1.85 1axmC1 ARG 88 HG2 0.03 -0.02 -0.62 -0.04 1.67 1.02 1axmC1 ARG 88 HG3 0.09 -0.04 -0.16 -0.04 1.67 1.51 1axmC1 ARG 88 HD2 0.04 -0.05 -0.06 -0.04 3.22 3.11 1axmC1 ARG 88 HD3 0.02 0.15 0.06 -0.04 3.22 3.41 1axmC1 LEU 89 H 0.01 0.17 0.13 -0.55 8.37 8.12 1axmC1 LEU 89 HA 0.03 0.30 0.87 -0.75 4.35 4.79 1axmC1 LEU 89 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 1axmC1 LEU 89 HB3 0.01 -0.07 0.16 -0.04 1.64 1.70 1axmC1 LEU 89 HG 0.02 0.17 -0.37 -0.04 1.64 1.43 1axmC1 LEU 89 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.65 1axmC1 LEU 89 HD23 -0.01 -0.04 -0.15 -0.04 0.89 0.65 1axmC1 GLU 90 H 0.09 0.29 0.09 -0.55 8.60 8.52 1axmC1 GLU 90 HA 0.06 0.17 0.88 -0.75 4.29 4.65 1axmC1 GLU 90 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 1axmC1 GLU 90 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.88 1axmC1 GLU 90 HG2 0.07 0.04 -0.15 -0.04 2.34 2.26 1axmC1 GLU 90 HG3 -0.09 -0.07 -0.06 -0.04 2.34 2.09 1axmC1 GLU 91 H 0.21 0.03 0.15 -0.55 8.60 8.45 1axmC1 GLU 91 HA 0.08 0.18 0.70 -0.75 4.29 4.50 1axmC1 GLU 91 HB2 0.44 -0.01 0.15 -0.04 2.09 2.63 1axmC1 GLU 91 HB3 0.39 -0.03 0.03 -0.04 1.99 2.35 1axmC1 GLU 91 HG2 0.11 0.01 0.08 -0.04 2.34 2.50 1axmC1 GLU 91 HG3 0.05 0.06 0.03 -0.04 2.34 2.44 1axmC1 ASN 92 H -0.01 0.14 0.12 -0.55 8.53 8.23 1axmC1 ASN 92 HA -0.12 0.13 0.23 -0.75 4.76 4.25 1axmC1 ASN 92 HB2 -0.43 0.04 0.11 -0.04 2.88 2.55 1axmC1 ASN 92 HB3 -0.14 0.03 0.14 -0.04 2.79 2.77 1axmC1 ASN 92 HD21 0.01 -0.00 0.04 -0.04 7.03 7.03 1axmC1 ASN 92 HD22 -0.05 0.03 0.06 -0.04 7.74 7.75 1axmC1 HIS 93 H -0.12 -0.10 -0.70 -0.55 8.41 6.94 1axmC1 HIS 93 HA -0.14 0.22 0.81 -0.75 4.63 4.77 1axmC1 HIS 93 HB2 -0.84 -0.05 -0.08 -0.04 3.26 2.26 1axmC1 HIS 93 HB3 -0.29 0.03 0.15 -0.04 3.20 3.05 1axmC1 HIS 93 HD2 -0.08 0.04 -0.00 -0.04 6.97 6.88 1axmC1 HIS 93 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.60 1axmC1 TYR 94 H 0.05 0.41 0.21 -0.55 8.29 8.41 1axmC1 TYR 94 HA 0.12 0.44 1.19 -0.75 4.56 5.56 1axmC1 TYR 94 HB2 0.04 -0.26 0.14 -0.04 3.06 2.93 1axmC1 TYR 94 HB3 0.07 0.03 0.10 -0.04 2.98 3.14 1axmC1 TYR 94 HD2 0.06 -0.03 -0.16 -0.04 7.15 6.99 1axmC1 TYR 94 HE2 0.08 0.01 -0.07 -0.04 6.85 6.82 1axmC1 ASN 95 H 0.30 0.74 0.46 -0.55 8.53 9.48 1axmC1 ASN 95 HA 0.02 0.23 1.03 -0.75 4.76 5.29 1axmC1 ASN 95 HB2 0.30 0.04 0.07 -0.04 2.88 3.25 1axmC1 ASN 95 HB3 -0.04 -0.03 -0.24 -0.04 2.79 2.45 1axmC1 ASN 95 HD21 0.13 0.01 -0.12 -0.04 7.03 7.01 1axmC1 ASN 95 HD22 0.29 -0.03 -0.11 -0.04 7.74 7.85 1axmC1 THR 96 H -0.10 0.85 0.40 -0.55 8.28 8.88 1axmC1 THR 96 HA 0.20 0.31 1.00 -0.75 4.39 5.15 1axmC1 THR 96 HB 0.17 -0.01 -0.02 -0.04 4.32 4.42 1axmC1 THR 96 HG23 0.00 0.05 -0.16 -0.04 1.22 1.07 1axmC1 TYR 97 H 0.35 0.28 0.16 -0.55 8.29 8.52 1axmC1 TYR 97 HA 0.13 0.38 0.99 -0.75 4.56 5.31 1axmC1 TYR 97 HB2 -0.26 -0.02 0.10 -0.04 3.06 2.84 1axmC1 TYR 97 HB3 -0.15 0.01 -0.15 -0.04 2.98 2.65 1axmC1 TYR 97 HD2 -0.09 0.05 -0.20 -0.04 7.15 6.86 1axmC1 TYR 97 HE2 -0.01 0.03 -0.20 -0.04 6.85 6.64 1axmC1 ILE 98 H 0.13 0.61 0.17 -0.55 8.25 8.62 1axmC1 ILE 98 HA -0.04 0.16 0.82 -0.75 4.18 4.38 1axmC1 ILE 98 HB -1.32 -0.02 -0.19 -0.04 1.89 0.32 1axmC1 ILE 98 HG12 -0.15 -0.05 -0.50 -0.04 1.49 0.75 1axmC1 ILE 98 HG13 -0.31 0.09 -0.25 -0.04 1.21 0.70 1axmC1 ILE 98 HG23 -0.06 -0.01 -0.03 -0.04 0.93 0.79 1axmC1 ILE 98 HD13 -0.33 0.03 -0.09 -0.04 0.88 0.44 1axmC1 SER 99 H 0.21 0.57 0.16 -0.55 8.46 8.86 1axmC1 SER 99 HA -0.19 0.15 0.54 -0.75 4.49 4.24 1axmC1 SER 99 HB2 0.18 0.11 0.05 -0.04 3.95 4.24 1axmC1 SER 99 HB3 0.24 0.12 0.13 -0.04 3.93 4.38 1axmC1 LYS 100 H -0.18 0.50 0.30 -0.55 8.42 8.49 1axmC1 LYS 100 HA -0.07 0.05 0.26 -0.75 4.32 3.80 1axmC1 LYS 100 HB2 -0.08 -0.01 -0.05 -0.04 1.87 1.69 1axmC1 LYS 100 HB3 -0.14 0.02 0.10 -0.04 1.79 1.74 1axmC1 LYS 100 HG2 -0.08 0.01 -0.13 -0.04 1.46 1.22 1axmC1 LYS 100 HG3 -0.05 -0.01 -0.01 -0.04 1.46 1.34 1axmC1 LYS 100 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 1axmC1 LYS 100 HD3 -0.07 0.02 -0.04 -0.04 1.68 1.56 1axmC1 LYS 100 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 1axmC1 LYS 100 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1axmC1 LYS 101 H -0.17 0.21 -0.05 -0.55 8.42 7.86 1axmC1 LYS 101 HA -0.19 0.04 0.31 -0.75 4.32 3.72 1axmC1 LYS 101 HB2 -0.19 0.07 0.03 -0.04 1.87 1.73 1axmC1 LYS 101 HB3 -0.27 -0.01 0.06 -0.04 1.79 1.53 1axmC1 LYS 101 HG2 -0.62 0.04 -0.16 -0.04 1.46 0.67 1axmC1 LYS 101 HG3 -0.25 -0.02 0.01 -0.04 1.46 1.16 1axmC1 LYS 101 HD2 -0.14 -0.10 -0.10 -0.04 1.69 1.31 1axmC1 LYS 101 HD3 -0.22 0.05 -0.07 -0.04 1.68 1.39 1axmC1 LYS 101 HE2 -0.29 0.03 -0.05 -0.04 2.99 2.65 1axmC1 LYS 101 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.77 1axmC1 HIS 102 H -0.04 0.10 -0.33 -0.55 8.41 7.61 1axmC1 HIS 102 HA -0.30 0.10 0.48 -0.75 4.63 4.16 1axmC1 HIS 102 HB2 -0.09 0.09 0.06 -0.04 3.26 3.28 1axmC1 HIS 102 HB3 -0.86 -0.05 0.15 -0.04 3.20 2.40 1axmC1 HIS 102 HD2 -0.76 0.00 0.00 -0.04 6.97 6.16 1axmC1 HIS 102 HE1 0.12 -0.01 -0.21 -0.04 7.75 7.61 1axmC1 ALA 103 H -0.12 0.61 -0.61 -0.55 8.40 7.74 1axmC1 ALA 103 HA -0.11 0.00 0.16 -0.75 4.34 3.64 1axmC1 ALA 103 HB3 -0.09 -0.03 0.07 -0.04 1.41 1.32 1axmC1 GLU 104 H -0.14 0.14 -0.22 -0.55 8.60 7.84 1axmC1 GLU 104 HA -0.08 0.06 0.42 -0.75 4.29 3.94 1axmC1 GLU 104 HB2 -0.08 -0.00 0.08 -0.04 2.09 2.05 1axmC1 GLU 104 HB3 -0.10 -0.02 0.10 -0.04 1.99 1.93 1axmC1 GLU 104 HG2 -0.14 0.08 -0.25 -0.04 2.34 1.99 1axmC1 GLU 104 HG3 -0.10 -0.02 -0.03 -0.04 2.34 2.14 1axmC1 LYS 105 H -0.25 0.40 -0.11 -0.55 8.42 7.91 1axmC1 LYS 105 HA -0.10 0.07 0.45 -0.75 4.32 3.99 1axmC1 LYS 105 HB2 -1.01 0.10 0.05 -0.04 1.87 0.97 1axmC1 LYS 105 HB3 -0.63 0.01 0.04 -0.04 1.79 1.17 1axmC1 LYS 105 HG2 -0.27 -0.00 0.02 -0.04 1.46 1.16 1axmC1 LYS 105 HG3 -0.37 -0.08 0.02 -0.04 1.46 0.99 1axmC1 LYS 105 HD2 -1.28 -0.02 0.04 -0.04 1.69 0.38 1axmC1 LYS 105 HD3 -1.65 0.02 0.00 -0.04 1.68 0.01 1axmC1 LYS 105 HE2 -0.40 0.02 0.02 -0.04 2.99 2.59 1axmC1 LYS 105 HE3 -0.21 -0.00 0.01 -0.04 2.99 2.74 1axmC1 ASN 106 H -0.09 0.34 -0.42 -0.55 8.53 7.81 1axmC1 ASN 106 HA -0.09 -0.01 0.19 -0.75 4.76 4.10 1axmC1 ASN 106 HB2 0.03 0.01 -0.36 -0.04 2.88 2.52 1axmC1 ASN 106 HB3 0.16 0.16 0.30 -0.04 2.79 3.37 1axmC1 ASN 106 HD21 -0.40 -0.12 0.07 -0.04 7.03 6.55 1axmC1 ASN 106 HD22 -0.40 0.08 0.03 -0.04 7.74 7.41 1axmC1 TRP 107 H 0.16 0.11 -0.22 -0.55 7.97 7.48 1axmC1 TRP 107 HA 0.09 0.34 0.55 -0.75 4.62 4.84 1axmC1 TRP 107 HB2 -0.00 -0.08 0.07 -0.04 3.23 3.17 1axmC1 TRP 107 HB3 -0.01 0.01 -0.04 -0.04 3.23 3.16 1axmC1 TRP 107 HD1 0.05 0.25 -0.72 -0.04 7.22 6.76 1axmC1 TRP 107 HE1 0.02 0.04 -0.08 -0.04 10.20 10.15 1axmC1 TRP 107 HE3 -0.59 0.01 0.00 -0.04 7.59 6.97 1axmC1 TRP 107 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.34 1axmC1 TRP 107 HZ3 -0.57 -0.07 -0.08 -0.04 7.13 6.37 1axmC1 TRP 107 HH2 -0.08 0.35 0.04 -0.04 7.19 7.46 1axmC1 PHE 108 H 0.44 0.30 0.03 -0.55 8.34 8.56 1axmC1 PHE 108 HA 0.22 0.08 0.70 -0.75 4.62 4.87 1axmC1 PHE 108 HB2 0.12 -0.03 -0.22 -0.04 3.15 2.97 1axmC1 PHE 108 HB3 0.14 0.10 -0.09 -0.04 3.06 3.17 1axmC1 PHE 108 HD2 0.13 0.14 -0.40 -0.04 7.28 7.11 1axmC1 PHE 108 HE2 0.08 -0.03 -0.19 -0.04 7.38 7.19 1axmC1 PHE 108 HZ 0.22 -0.02 -0.12 -0.04 7.32 7.36 1axmC1 VAL 109 H 0.34 0.51 0.26 -0.55 8.24 8.80 1axmC1 VAL 109 HA 0.10 0.12 0.71 -0.75 4.13 4.31 1axmC1 VAL 109 HB -0.11 -0.07 0.19 -0.04 2.12 2.10 1axmC1 VAL 109 HG13 -0.22 -0.00 -0.13 -0.04 0.97 0.57 1axmC1 VAL 109 HG23 -0.44 0.05 -0.06 -0.04 0.95 0.46 1axmC1 GLY 110 H 0.11 0.31 0.16 -0.55 8.43 8.46 1axmC1 GLY 110 HA2 0.25 0.30 0.86 -0.51 4.01 4.90 1axmC1 GLY 110 HA3 0.09 -0.06 0.11 -0.51 4.01 3.64 1axmC1 LEU 111 H -0.05 0.66 0.26 -0.55 8.37 8.70 1axmC1 LEU 111 HA -0.04 0.01 0.88 -0.75 4.35 4.45 1axmC1 LEU 111 HB2 -0.15 0.00 -0.01 -0.04 1.64 1.44 1axmC1 LEU 111 HB3 -0.15 0.11 -0.17 -0.04 1.64 1.38 1axmC1 LEU 111 HG 0.15 -0.00 -0.45 -0.04 1.64 1.30 1axmC1 LEU 111 HD13 0.00 -0.01 -0.26 -0.04 0.93 0.63 1axmC1 LEU 111 HD23 -0.03 0.02 -0.34 -0.04 0.89 0.50 1axmC1 LYS 112 H -0.09 0.77 0.21 -0.55 8.42 8.76 1axmC1 LYS 112 HA -0.08 0.05 0.55 -0.75 4.32 4.09 1axmC1 LYS 112 HB2 -0.08 0.16 0.03 -0.04 1.87 1.94 1axmC1 LYS 112 HB3 -0.07 -0.18 0.01 -0.04 1.79 1.51 1axmC1 LYS 112 HG2 -0.05 -0.00 0.02 -0.04 1.46 1.38 1axmC1 LYS 112 HG3 -0.05 0.01 -0.12 -0.04 1.46 1.26 1axmC1 LYS 112 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1axmC1 LYS 112 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.60 1axmC1 LYS 112 HE2 -0.05 0.09 -0.17 -0.04 2.99 2.83 1axmC1 LYS 112 HE3 -0.05 -0.08 -0.11 -0.04 2.99 2.71 1axmC1 LYS 113 H -0.07 0.10 0.12 -0.55 8.42 8.02 1axmC1 LYS 113 HA -0.05 0.17 0.12 -0.75 4.32 3.81 1axmC1 LYS 113 HB2 -0.04 -0.05 0.11 -0.04 1.87 1.85 1axmC1 LYS 113 HB3 -0.03 0.05 0.01 -0.04 1.79 1.79 1axmC1 LYS 113 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 1axmC1 LYS 113 HG3 -0.06 -0.04 0.09 -0.04 1.46 1.41 1axmC1 LYS 113 HD2 -0.05 -0.00 0.03 -0.04 1.69 1.63 1axmC1 LYS 113 HD3 -0.04 0.01 0.03 -0.04 1.68 1.64 1axmC1 LYS 113 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.90 1axmC1 LYS 113 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1axmC1 ASN 114 H -0.06 -0.01 -0.26 -0.55 8.53 7.65 1axmC1 ASN 114 HA -0.00 0.13 0.23 -0.75 4.76 4.36 1axmC1 ASN 114 HB2 -0.03 0.04 0.08 -0.04 2.88 2.93 1axmC1 ASN 114 HB3 -0.03 0.00 0.06 -0.04 2.79 2.78 1axmC1 ASN 114 HD21 -0.04 0.02 -0.02 -0.04 7.03 6.95 1axmC1 ASN 114 HD22 -0.03 0.03 0.01 -0.04 7.74 7.70 1axmC1 GLY 115 H -0.24 0.60 -0.58 -0.55 8.43 7.66 1axmC1 GLY 115 HA2 -1.02 0.06 0.20 -0.51 4.01 2.74 1axmC1 GLY 115 HA3 -0.39 0.18 0.84 -0.51 4.01 4.12 1axmC1 SER 116 H -0.13 -0.02 -0.19 -0.55 8.46 7.58 1axmC1 SER 116 HA -0.07 0.13 0.63 -0.75 4.49 4.43 1axmC1 SER 116 HB2 -0.06 -0.04 -0.10 -0.04 3.95 3.71 1axmC1 SER 116 HB3 -0.04 0.07 0.07 -0.04 3.93 3.98 1axmC1 CYS 117 H -0.03 0.19 0.21 -0.55 8.50 8.32 1axmC1 CYS 117 HA -0.03 0.09 0.72 -0.75 4.58 4.62 1axmC1 CYS 117 HB2 0.01 0.15 0.09 -0.04 2.97 3.18 1axmC1 CYS 117 HB3 0.00 0.04 0.07 -0.04 2.97 3.04 1axmC1 LYS 118 H -0.02 0.26 -0.22 -0.55 8.42 7.89 1axmC1 LYS 118 HA -0.05 -0.01 0.45 -0.75 4.32 3.96 1axmC1 LYS 118 HB2 -0.04 -0.10 -0.26 -0.04 1.87 1.44 1axmC1 LYS 118 HB3 -0.01 0.02 -0.18 -0.04 1.79 1.58 1axmC1 LYS 118 HG2 -0.03 0.13 -0.36 -0.04 1.46 1.16 1axmC1 LYS 118 HG3 -0.04 -0.05 -0.10 -0.04 1.46 1.23 1axmC1 LYS 118 HD2 -0.04 -0.10 -0.12 -0.04 1.69 1.38 1axmC1 LYS 118 HD3 -0.02 -0.04 -0.19 -0.04 1.68 1.38 1axmC1 LYS 118 HE2 -0.01 0.40 -0.21 -0.04 2.99 3.13 1axmC1 LYS 118 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.81 1axmC1 ARG 119 H -0.08 0.06 0.12 -0.55 8.46 8.00 1axmC1 ARG 119 HA -0.13 0.15 0.37 -0.75 4.34 3.98 1axmC1 ARG 119 HB2 -0.13 -0.09 0.10 -0.04 1.90 1.74 1axmC1 ARG 119 HB3 -0.25 0.06 -0.11 -0.04 1.80 1.45 1axmC1 ARG 119 HG2 -0.13 0.01 -0.16 -0.04 1.67 1.35 1axmC1 ARG 119 HG3 -0.08 0.02 0.02 -0.04 1.67 1.58 1axmC1 ARG 119 HD2 -0.08 -0.05 0.02 -0.04 3.22 3.06 1axmC1 ARG 119 HD3 -0.13 0.09 0.00 -0.04 3.22 3.15 1axmC1 GLY 120 H -0.34 0.69 0.25 -0.55 8.43 8.49 1axmC1 GLY 120 HA2 -0.23 0.10 0.32 -0.51 4.01 3.68 1axmC1 GLY 120 HA3 -1.04 -0.03 0.40 -0.51 4.01 2.84 1axmC1 PRO 121 HA -0.07 0.09 0.32 -0.51 4.44 4.27 1axmC1 PRO 121 HB2 -0.19 -0.04 -0.00 -0.04 2.28 2.01 1axmC1 PRO 121 HB3 -0.01 0.00 0.03 -0.04 2.02 2.00 1axmC1 PRO 121 HG2 -0.35 0.04 -0.03 -0.04 2.03 1.65 1axmC1 PRO 121 HG3 -0.45 0.03 -0.01 -0.04 2.03 1.56 1axmC1 PRO 121 HD2 -0.66 0.05 -0.26 -0.04 3.68 2.77 1axmC1 PRO 121 HD3 -2.02 0.02 0.02 -0.04 3.65 1.63 1axmC1 ARG 122 H -0.17 0.27 -0.29 -0.55 8.46 7.72 1axmC1 ARG 122 HA 0.00 0.10 0.54 -0.75 4.34 4.23 1axmC1 ARG 122 HB2 -0.07 0.02 0.02 -0.04 1.90 1.84 1axmC1 ARG 122 HB3 -0.03 -0.09 0.08 -0.04 1.80 1.73 1axmC1 ARG 122 HG2 -0.02 -0.00 -0.02 -0.04 1.67 1.58 1axmC1 ARG 122 HG3 -0.06 -0.03 -0.09 -0.04 1.67 1.45 1axmC1 ARG 122 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.10 1axmC1 ARG 122 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.10 1axmC1 THR 123 H -0.01 0.75 -0.15 -0.55 8.28 8.32 1axmC1 THR 123 HA 0.06 -0.03 0.70 -0.75 4.39 4.36 1axmC1 THR 123 HB 0.12 -0.12 -0.18 -0.04 4.32 4.10 1axmC1 THR 123 HG23 0.02 0.02 -0.35 -0.04 1.22 0.87 1axmC1 HIS 124 H 0.11 0.11 0.14 -0.55 8.41 8.22 1axmC1 HIS 124 HA 0.34 0.32 0.82 -0.75 4.63 5.36 1axmC1 HIS 124 HB2 0.13 0.16 -0.37 -0.04 3.26 3.14 1axmC1 HIS 124 HB3 0.08 -0.08 -0.08 -0.04 3.20 3.07 1axmC1 HIS 124 HD2 0.16 0.13 0.04 -0.04 6.97 7.26 1axmC1 HIS 124 HE1 0.15 -0.04 0.02 -0.04 7.75 7.84 1axmC1 TYR 125 H -0.22 0.19 0.12 -0.55 8.29 7.83 1axmC1 TYR 125 HA -0.30 -0.01 0.38 -0.75 4.56 3.88 1axmC1 TYR 125 HB2 0.10 0.04 0.11 -0.04 3.06 3.27 1axmC1 TYR 125 HB3 0.00 0.01 0.12 -0.04 2.98 3.08 1axmC1 TYR 125 HD2 0.14 -0.00 -0.09 -0.04 7.15 7.16 1axmC1 TYR 125 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 1axmC1 GLY 126 H -0.54 0.13 0.13 -0.55 8.43 7.61 1axmC1 GLY 126 HA2 -0.43 -0.02 0.31 -0.51 4.01 3.36 1axmC1 GLY 126 HA3 -0.19 0.16 0.53 -0.51 4.01 3.99 1axmC1 GLN 127 H -0.14 0.45 -0.24 -0.55 8.47 7.99 1axmC1 GLN 127 HA -0.09 0.06 0.41 -0.75 4.36 3.98 1axmC1 GLN 127 HB2 -0.11 0.01 0.01 -0.04 2.15 2.01 1axmC1 GLN 127 HB3 -0.08 -0.19 0.06 -0.04 2.02 1.77 1axmC1 GLN 127 HG2 -0.01 0.01 0.01 -0.04 2.40 2.36 1axmC1 GLN 127 HG3 0.03 0.31 0.04 -0.04 2.39 2.73 1axmC1 GLN 127 HE21 0.03 0.51 0.19 -0.04 6.97 7.66 1axmC1 GLN 127 HE22 0.06 -0.00 -0.01 -0.04 7.69 7.70 1axmC1 LYS 128 H -0.11 0.14 0.21 -0.55 8.42 8.11 1axmC1 LYS 128 HA -0.19 0.15 0.53 -0.75 4.32 4.06 1axmC1 LYS 128 HB2 -0.11 -0.02 0.19 -0.04 1.87 1.89 1axmC1 LYS 128 HB3 -0.15 -0.00 0.05 -0.04 1.79 1.64 1axmC1 LYS 128 HG2 -0.13 0.01 0.04 -0.04 1.46 1.34 1axmC1 LYS 128 HG3 -0.18 0.02 0.06 -0.04 1.46 1.31 1axmC1 LYS 128 HD2 -0.11 -0.07 0.09 -0.04 1.69 1.56 1axmC1 LYS 128 HD3 -0.09 0.00 0.04 -0.04 1.68 1.60 1axmC1 LYS 128 HE2 -0.14 0.06 -0.05 -0.04 2.99 2.81 1axmC1 LYS 128 HE3 -0.09 0.04 0.01 -0.04 2.99 2.91 1axmC1 ALA 129 H -0.11 0.06 -0.07 -0.55 8.40 7.73 1axmC1 ALA 129 HA -0.16 0.12 0.28 -0.75 4.34 3.83 1axmC1 ALA 129 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.31 1axmC1 ILE 130 H -0.14 0.16 -0.84 -0.55 8.25 6.88 1axmC1 ILE 130 HA 0.13 0.32 1.04 -0.75 4.18 4.92 1axmC1 ILE 130 HB -0.04 -0.00 0.09 -0.04 1.89 1.90 1axmC1 ILE 130 HG12 -0.25 0.14 -0.16 -0.04 1.49 1.18 1axmC1 ILE 130 HG13 -0.22 0.00 -0.39 -0.04 1.21 0.56 1axmC1 ILE 130 HG23 -0.07 -0.02 -0.34 -0.04 0.93 0.45 1axmC1 ILE 130 HD13 -0.96 -0.05 -0.15 -0.04 0.88 -0.32 1axmC1 LEU 131 H -0.19 0.55 0.00 -0.55 8.37 8.19 1axmC1 LEU 131 HA 0.04 0.10 0.77 -0.75 4.35 4.50 1axmC1 LEU 131 HB2 -0.31 0.03 0.28 -0.04 1.64 1.60 1axmC1 LEU 131 HB3 -0.42 -0.04 0.06 -0.04 1.64 1.20 1axmC1 LEU 131 HG -0.19 0.04 -0.07 -0.04 1.64 1.38 1axmC1 LEU 131 HD13 -0.30 -0.03 0.01 -0.04 0.93 0.57 1axmC1 LEU 131 HD23 -0.12 -0.00 -0.03 -0.04 0.89 0.70 1axmC1 PHE 132 H 0.38 0.50 0.30 -0.55 8.34 8.96 1axmC1 PHE 132 HA 0.09 0.21 0.77 -0.75 4.62 4.94 1axmC1 PHE 132 HB2 0.24 0.26 0.17 -0.04 3.15 3.78 1axmC1 PHE 132 HB3 0.17 -0.06 -0.12 -0.04 3.06 3.01 1axmC1 PHE 132 HD2 0.08 0.04 -0.28 -0.04 7.28 7.08 1axmC1 PHE 132 HE2 -0.00 0.12 -0.12 -0.04 7.38 7.34 1axmC1 PHE 132 HZ -0.04 -0.03 -0.28 -0.04 7.32 6.93 1axmC1 LEU 133 H 0.27 0.68 0.26 -0.55 8.37 9.03 1axmC1 LEU 133 HA 0.20 0.28 0.97 -0.75 4.35 5.04 1axmC1 LEU 133 HB2 0.35 -0.08 0.02 -0.04 1.64 1.89 1axmC1 LEU 133 HB3 0.32 -0.04 0.20 -0.04 1.64 2.09 1axmC1 LEU 133 HG 0.08 0.07 -0.14 -0.04 1.64 1.61 1axmC1 LEU 133 HD13 -0.18 0.02 0.07 -0.04 0.93 0.80 1axmC1 LEU 133 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.85 1axmC1 PRO 134 HA 0.17 0.27 0.79 -0.51 4.44 5.16 1axmC1 PRO 134 HB2 0.09 0.03 0.05 -0.04 2.28 2.41 1axmC1 PRO 134 HB3 0.14 -0.03 0.04 -0.04 2.02 2.13 1axmC1 PRO 134 HG2 0.08 0.03 0.20 -0.04 2.03 2.30 1axmC1 PRO 134 HG3 0.10 0.02 0.06 -0.04 2.03 2.18 1axmC1 PRO 134 HD2 0.10 0.22 0.29 -0.04 3.68 4.26 1axmC1 PRO 134 HD3 0.19 0.10 0.07 -0.04 3.65 3.96 1axmC1 LEU 135 H 0.18 0.63 0.45 -0.55 8.37 9.08 1axmC1 LEU 135 HA 0.06 0.15 0.83 -0.75 4.35 4.64 1axmC1 LEU 135 HB2 0.13 -0.06 0.11 -0.04 1.64 1.78 1axmC1 LEU 135 HB3 0.05 0.05 0.09 -0.04 1.64 1.78 1axmC1 LEU 135 HG 0.24 0.04 0.06 -0.04 1.64 1.95 1axmC1 LEU 135 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.88 1axmC1 LEU 135 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1axmC1 PRO 136 HA 0.01 0.10 0.51 -0.51 4.44 4.55 1axmC1 PRO 136 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 1axmC1 PRO 136 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1axmC1 PRO 136 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 1axmC1 PRO 136 HG3 0.00 0.01 0.08 -0.04 2.03 2.09 1axmC1 PRO 136 HD2 0.01 0.04 0.27 -0.04 3.68 3.96 1axmC1 PRO 136 HD3 0.02 0.21 0.23 -0.04 3.65 4.08 1axmC1 VAL 137 H -0.01 0.24 0.08 -0.55 8.24 8.00 1axmC1 VAL 137 HA -0.04 0.21 0.68 -0.75 4.13 4.23 1axmC1 VAL 137 HB -0.06 0.04 -0.15 -0.04 2.12 1.90 1axmC1 VAL 137 HG13 -0.03 0.01 -0.01 -0.04 0.97 0.91 1axmC1 VAL 137 HG23 -0.06 -0.02 -0.00 -0.04 0.95 0.83