============================================================================= 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 5 0.840 -15.575 58.295 158.751 -99.200 -91.000 HIS 11 0.900 -8.322 56.161 161.264 -99.200 -91.000 PHE 12 1.000 -12.518 59.048 154.794 -99.200 -91.000 HIS 31 0.900 -2.824 55.164 146.560 -99.200 -91.000 TYR 45 0.840 -15.949 40.299 142.864 -99.200 -91.000 TYR 54 0.840 -11.441 43.390 141.578 -99.200 -91.000 TYR 63 0.840 -4.697 39.168 149.367 -99.200 -91.000 PHE 74 1.000 -13.983 40.901 151.412 -99.200 -91.000 HIS 82 0.900 -28.106 56.192 159.045 -99.200 -91.000 TYR 83 0.840 -22.506 53.870 161.056 -99.200 -91.000 TYR 86 0.840 -18.616 46.410 152.805 -99.200 -91.000 HIS 91 0.900 -10.788 32.534 155.090 -99.200 -91.000 TRP 96 1.040 -11.701 34.967 160.525 -99.200 -91.000 TRP6 96 1.020 -10.104 33.781 159.268 -99.200 -91.000 PHE 97 1.000 -18.506 40.370 160.272 -99.200 -91.000 HIS 113 0.900 -18.359 37.263 167.083 -99.200 -91.000 TYR 114 0.840 -23.900 40.481 164.116 -99.200 -91.000 PHE 121 1.000 -15.088 49.377 157.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axmD1 PRO 11 HA -0.02 -0.06 0.20 -0.51 4.44 4.05 1axmD1 LYS 12 H -0.01 0.37 0.26 -0.55 8.42 8.48 1axmD1 LYS 12 HA -0.02 0.24 0.99 -0.75 4.32 4.78 1axmD1 LYS 12 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 1axmD1 LYS 12 HB3 0.03 0.01 0.03 -0.04 1.79 1.81 1axmD1 LYS 12 HG2 0.01 0.05 -0.19 -0.04 1.46 1.29 1axmD1 LYS 12 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.29 1axmD1 LYS 12 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.62 1axmD1 LYS 12 HD3 0.04 0.01 -0.06 -0.04 1.68 1.63 1axmD1 LYS 12 HE2 0.05 -0.02 0.01 -0.04 2.99 2.99 1axmD1 LYS 12 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 1axmD1 LEU 13 H 0.01 0.59 0.24 -0.55 8.37 8.66 1axmD1 LEU 13 HA -0.04 0.25 0.88 -0.75 4.35 4.69 1axmD1 LEU 13 HB2 -0.07 0.33 0.12 -0.04 1.64 1.98 1axmD1 LEU 13 HB3 -0.15 -0.08 -0.03 -0.04 1.64 1.34 1axmD1 LEU 13 HG -0.16 -0.04 -0.31 -0.04 1.64 1.09 1axmD1 LEU 13 HD13 -0.36 0.05 -0.10 -0.04 0.93 0.47 1axmD1 LEU 13 HD23 -0.40 0.09 -0.07 -0.04 0.89 0.46 1axmD1 LEU 14 H 0.07 0.26 0.13 -0.55 8.37 8.27 1axmD1 LEU 14 HA 0.20 0.17 0.85 -0.75 4.35 4.82 1axmD1 LEU 14 HB2 -0.15 -0.02 0.18 -0.04 1.64 1.61 1axmD1 LEU 14 HB3 -0.25 0.02 -0.00 -0.04 1.64 1.37 1axmD1 LEU 14 HG -0.08 -0.03 -0.20 -0.04 1.64 1.29 1axmD1 LEU 14 HD13 -0.57 0.01 -0.11 -0.04 0.93 0.22 1axmD1 LEU 14 HD23 0.08 0.02 -0.15 -0.04 0.89 0.80 1axmD1 TYR 15 H 0.44 0.65 0.35 -0.55 8.29 9.18 1axmD1 TYR 15 HA 0.27 0.33 0.99 -0.75 4.56 5.39 1axmD1 TYR 15 HB2 0.35 0.05 0.08 -0.04 3.06 3.50 1axmD1 TYR 15 HB3 0.19 -0.11 0.22 -0.04 2.98 3.24 1axmD1 TYR 15 HD2 -0.38 -0.01 -0.17 -0.04 7.15 6.55 1axmD1 TYR 15 HE2 -0.30 0.08 -0.28 -0.04 6.85 6.31 1axmD1 CYS 16 H -0.21 0.87 0.22 -0.55 8.50 8.84 1axmD1 CYS 16 HA -0.43 0.26 0.93 -0.75 4.58 4.59 1axmD1 CYS 16 HB2 -0.25 0.00 -0.09 -0.04 2.97 2.59 1axmD1 CYS 16 HB3 -0.24 -0.11 0.01 -0.04 2.97 2.58 1axmD1 SER 17 H -0.23 0.45 0.18 -0.55 8.46 8.30 1axmD1 SER 17 HA -0.23 0.03 0.28 -0.75 4.49 3.81 1axmD1 SER 17 HB2 -0.14 -0.04 0.04 -0.04 3.95 3.77 1axmD1 SER 17 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 1axmD1 ASN 18 H -0.30 0.28 -0.20 -0.55 8.53 7.75 1axmD1 ASN 18 HA -0.16 0.00 0.38 -0.75 4.76 4.23 1axmD1 ASN 18 HB2 -0.23 -0.05 -0.39 -0.04 2.88 2.17 1axmD1 ASN 18 HB3 -0.25 0.15 -0.02 -0.04 2.79 2.63 1axmD1 ASN 18 HD21 -0.12 -0.10 -0.04 -0.04 7.03 6.72 1axmD1 ASN 18 HD22 -0.17 0.25 -0.11 -0.04 7.74 7.67 1axmD1 GLY 19 H -0.11 0.26 0.34 -0.55 8.43 8.38 1axmD1 GLY 19 HA2 -0.04 -0.06 0.39 -0.51 4.01 3.78 1axmD1 GLY 19 HA3 -0.17 0.26 0.89 -0.51 4.01 4.48 1axmD1 GLY 20 H -0.21 0.30 -0.35 -0.55 8.43 7.62 1axmD1 GLY 20 HA2 -0.63 0.07 0.24 -0.51 4.01 3.18 1axmD1 GLY 20 HA3 0.02 -0.06 0.30 -0.51 4.01 3.76 1axmD1 HIS 21 H -0.21 0.23 -0.06 -0.55 8.41 7.83 1axmD1 HIS 21 HA -0.20 0.20 0.69 -0.75 4.63 4.56 1axmD1 HIS 21 HB2 -0.08 0.04 -0.15 -0.04 3.26 3.04 1axmD1 HIS 21 HB3 -0.00 -0.23 -0.00 -0.04 3.20 2.92 1axmD1 HIS 21 HD2 0.00 -0.03 -0.34 -0.04 6.97 6.56 1axmD1 HIS 21 HE1 -0.05 0.05 0.00 -0.04 7.75 7.71 1axmD1 PHE 22 H 0.21 0.04 0.22 -0.55 8.34 8.26 1axmD1 PHE 22 HA 0.24 0.37 1.06 -0.75 4.62 5.53 1axmD1 PHE 22 HB2 0.11 0.02 0.13 -0.04 3.15 3.37 1axmD1 PHE 22 HB3 0.11 0.07 -0.01 -0.04 3.06 3.18 1axmD1 PHE 22 HD2 0.18 0.08 -0.25 -0.04 7.28 7.24 1axmD1 PHE 22 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.23 1axmD1 PHE 22 HZ -0.15 -0.04 -0.04 -0.04 7.32 7.05 1axmD1 LEU 23 H 0.27 0.61 0.30 -0.55 8.37 9.01 1axmD1 LEU 23 HA 0.13 0.13 0.52 -0.75 4.35 4.37 1axmD1 LEU 23 HB2 -0.11 -0.01 0.06 -0.04 1.64 1.53 1axmD1 LEU 23 HB3 -0.09 -0.06 0.15 -0.04 1.64 1.60 1axmD1 LEU 23 HG -0.10 -0.03 -0.28 -0.04 1.64 1.19 1axmD1 LEU 23 HD13 0.00 0.01 -0.03 -0.04 0.93 0.88 1axmD1 LEU 23 HD23 -0.45 -0.01 -0.11 -0.04 0.89 0.27 1axmD1 ARG 24 H 0.07 0.87 0.38 -0.55 8.46 9.23 1axmD1 ARG 24 HA 0.06 0.34 1.20 -0.75 4.34 5.19 1axmD1 ARG 24 HB2 0.12 0.03 -0.38 -0.04 1.90 1.62 1axmD1 ARG 24 HB3 0.09 -0.08 -0.27 -0.04 1.80 1.49 1axmD1 ARG 24 HG2 0.06 0.07 -0.74 -0.04 1.67 1.02 1axmD1 ARG 24 HG3 0.12 -0.11 -0.40 -0.04 1.67 1.24 1axmD1 ARG 24 HD2 0.05 -0.05 -0.26 -0.04 3.22 2.93 1axmD1 ARG 24 HD3 0.03 -0.05 -0.24 -0.04 3.22 2.91 1axmD1 ILE 25 H 0.03 0.40 0.11 -0.55 8.25 8.25 1axmD1 ILE 25 HA -0.00 0.18 0.67 -0.75 4.18 4.28 1axmD1 ILE 25 HB 0.01 -0.06 0.13 -0.04 1.89 1.92 1axmD1 ILE 25 HG12 -0.02 0.01 -0.22 -0.04 1.49 1.21 1axmD1 ILE 25 HG13 -0.03 0.01 -0.15 -0.04 1.21 1.00 1axmD1 ILE 25 HG23 -0.01 0.02 -0.24 -0.04 0.93 0.66 1axmD1 ILE 25 HD13 -0.04 -0.01 -0.23 -0.04 0.88 0.56 1axmD1 LEU 26 H -0.03 0.64 0.21 -0.55 8.37 8.64 1axmD1 LEU 26 HA -0.37 0.08 0.51 -0.75 4.35 3.81 1axmD1 LEU 26 HB2 -0.06 0.01 0.04 -0.04 1.64 1.59 1axmD1 LEU 26 HB3 -0.14 -0.10 0.02 -0.04 1.64 1.38 1axmD1 LEU 26 HG -0.05 0.07 -0.17 -0.04 1.64 1.45 1axmD1 LEU 26 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1axmD1 LEU 26 HD23 -0.18 -0.00 -0.06 -0.04 0.89 0.61 1axmD1 PRO 27 HA -0.03 0.10 0.36 -0.51 4.44 4.37 1axmD1 PRO 27 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 1axmD1 PRO 27 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1axmD1 PRO 27 HG2 -0.09 -0.03 0.06 -0.04 2.03 1.92 1axmD1 PRO 27 HG3 -0.10 0.06 0.06 -0.04 2.03 2.01 1axmD1 PRO 27 HD2 -0.39 0.06 0.19 -0.04 3.68 3.50 1axmD1 PRO 27 HD3 -1.05 0.16 0.17 -0.04 3.65 2.89 1axmD1 ASP 28 H -0.06 0.05 -0.36 -0.55 8.40 7.49 1axmD1 ASP 28 HA 0.01 0.20 0.65 -0.75 4.63 4.72 1axmD1 ASP 28 HB2 0.00 0.04 0.19 -0.04 2.71 2.89 1axmD1 ASP 28 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 1axmD1 GLY 29 H 0.01 0.39 -0.49 -0.55 8.43 7.79 1axmD1 GLY 29 HA2 0.06 0.03 0.39 -0.51 4.01 3.98 1axmD1 GLY 29 HA3 0.09 0.08 0.41 -0.51 4.01 4.08 1axmD1 THR 30 H 0.01 -0.06 -0.70 -0.55 8.28 6.99 1axmD1 THR 30 HA 0.04 0.15 0.62 -0.75 4.39 4.44 1axmD1 THR 30 HB -0.01 -0.14 -0.00 -0.04 4.32 4.13 1axmD1 THR 30 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1axmD1 VAL 31 H 0.03 0.28 0.22 -0.55 8.24 8.22 1axmD1 VAL 31 HA 0.01 0.40 0.97 -0.75 4.13 4.76 1axmD1 VAL 31 HB 0.03 -0.00 -0.04 -0.04 2.12 2.07 1axmD1 VAL 31 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.72 1axmD1 VAL 31 HG23 0.02 0.03 -0.46 -0.04 0.95 0.50 1axmD1 ASP 32 H 0.04 0.58 0.25 -0.55 8.40 8.72 1axmD1 ASP 32 HA 0.04 0.07 0.40 -0.75 4.63 4.38 1axmD1 ASP 32 HB2 0.05 -0.09 0.18 -0.04 2.71 2.81 1axmD1 ASP 32 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 1axmD1 GLY 33 H 0.10 0.22 0.16 -0.55 8.43 8.36 1axmD1 GLY 33 HA2 0.17 0.50 1.02 -0.51 4.01 5.19 1axmD1 GLY 33 HA3 0.18 0.00 0.25 -0.51 4.01 3.94 1axmD1 THR 34 H 0.22 0.21 0.29 -0.55 8.28 8.45 1axmD1 THR 34 HA 0.02 0.10 0.60 -0.75 4.39 4.36 1axmD1 THR 34 HB 0.10 0.14 -0.16 -0.04 4.32 4.36 1axmD1 THR 34 HG23 0.19 0.04 -0.17 -0.04 1.22 1.24 1axmD1 ARG 35 H -0.14 0.17 0.16 -0.55 8.46 8.09 1axmD1 ARG 35 HA -0.15 0.24 0.61 -0.75 4.34 4.28 1axmD1 ARG 35 HB2 -0.08 -0.07 0.09 -0.04 1.90 1.80 1axmD1 ARG 35 HB3 -0.06 0.02 0.10 -0.04 1.80 1.81 1axmD1 ARG 35 HG2 -0.64 -0.05 0.02 -0.04 1.67 0.97 1axmD1 ARG 35 HG3 -0.25 -0.03 0.05 -0.04 1.67 1.40 1axmD1 ARG 35 HD2 -0.09 -0.11 0.07 -0.04 3.22 3.05 1axmD1 ARG 35 HD3 -0.15 0.30 0.16 -0.04 3.22 3.49 1axmD1 ASP 36 H 0.07 0.01 -0.16 -0.55 8.40 7.77 1axmD1 ASP 36 HA 0.07 0.03 0.37 -0.75 4.63 4.35 1axmD1 ASP 36 HB2 0.05 0.02 0.08 -0.04 2.71 2.82 1axmD1 ASP 36 HB3 0.08 0.01 0.08 -0.04 2.70 2.82 1axmD1 ARG 37 H 0.14 0.27 0.36 -0.55 8.46 8.69 1axmD1 ARG 37 HA -0.12 0.12 0.32 -0.75 4.34 3.90 1axmD1 ARG 37 HB2 0.17 0.09 0.16 -0.04 1.90 2.27 1axmD1 ARG 37 HB3 0.04 -0.08 0.15 -0.04 1.80 1.86 1axmD1 ARG 37 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.59 1axmD1 ARG 37 HG3 -0.07 -0.03 -0.14 -0.04 1.67 1.39 1axmD1 ARG 37 HD2 -0.43 0.01 0.12 -0.04 3.22 2.88 1axmD1 ARG 37 HD3 -0.26 0.02 0.02 -0.04 3.22 2.96 1axmD1 SER 38 H 0.02 -0.05 -0.42 -0.55 8.46 7.46 1axmD1 SER 38 HA -0.04 0.17 0.32 -0.75 4.49 4.19 1axmD1 SER 38 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 1axmD1 SER 38 HB3 0.00 -0.04 -0.03 -0.04 3.93 3.82 1axmD1 ASP 39 H 0.00 0.64 -0.49 -0.55 8.40 8.00 1axmD1 ASP 39 HA 0.01 0.05 0.58 -0.75 4.63 4.51 1axmD1 ASP 39 HB2 0.06 -0.04 0.02 -0.04 2.71 2.71 1axmD1 ASP 39 HB3 0.06 0.14 0.00 -0.04 2.70 2.86 1axmD1 GLN 40 H -0.08 0.15 0.13 -0.55 8.47 8.12 1axmD1 GLN 40 HA -0.14 0.19 0.55 -0.75 4.36 4.20 1axmD1 GLN 40 HB2 -0.46 -0.00 0.08 -0.04 2.15 1.73 1axmD1 GLN 40 HB3 -0.22 0.02 0.19 -0.04 2.02 1.97 1axmD1 GLN 40 HG2 -0.10 0.05 0.02 -0.04 2.40 2.34 1axmD1 GLN 40 HG3 -0.09 -0.01 0.12 -0.04 2.39 2.37 1axmD1 GLN 40 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.91 1axmD1 GLN 40 HE22 -0.04 0.04 0.03 -0.04 7.69 7.67 1axmD1 HIS 41 H 0.01 0.11 -0.59 -0.55 8.41 7.40 1axmD1 HIS 41 HA -0.02 0.18 0.89 -0.75 4.63 4.92 1axmD1 HIS 41 HB2 0.01 -0.04 -0.14 -0.04 3.26 3.04 1axmD1 HIS 41 HB3 -0.00 0.27 -0.01 -0.04 3.20 3.41 1axmD1 HIS 41 HD2 -0.01 0.02 0.03 -0.04 6.97 6.97 1axmD1 HIS 41 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 1axmD1 ILE 42 H -0.02 0.21 -0.08 -0.55 8.25 7.80 1axmD1 ILE 42 HA 0.03 0.36 0.87 -0.75 4.18 4.69 1axmD1 ILE 42 HB -0.01 0.01 0.01 -0.04 1.89 1.86 1axmD1 ILE 42 HG12 -0.07 0.15 0.06 -0.04 1.49 1.58 1axmD1 ILE 42 HG13 -0.18 0.00 -0.16 -0.04 1.21 0.83 1axmD1 ILE 42 HG23 0.10 -0.05 -0.31 -0.04 0.93 0.62 1axmD1 ILE 42 HD13 -0.21 0.07 -0.00 -0.04 0.88 0.69 1axmD1 GLN 43 H -0.05 -0.07 -0.08 -0.55 8.47 7.73 1axmD1 GLN 43 HA -0.08 0.29 0.52 -0.75 4.36 4.34 1axmD1 GLN 43 HB2 -0.06 -0.20 0.11 -0.04 2.15 1.96 1axmD1 GLN 43 HB3 -0.06 0.09 -0.02 -0.04 2.02 1.98 1axmD1 GLN 43 HG2 -0.09 -0.13 0.03 -0.04 2.40 2.17 1axmD1 GLN 43 HG3 -0.08 -0.02 0.01 -0.04 2.39 2.26 1axmD1 GLN 43 HE21 -0.10 -0.01 -0.03 -0.04 6.97 6.78 1axmD1 GLN 43 HE22 -0.11 0.12 -0.02 -0.04 7.69 7.64 1axmD1 LEU 44 H -0.05 0.90 0.33 -0.55 8.37 9.00 1axmD1 LEU 44 HA -0.06 0.19 1.04 -0.75 4.35 4.76 1axmD1 LEU 44 HB2 -0.07 -0.05 -0.10 -0.04 1.64 1.38 1axmD1 LEU 44 HB3 -0.08 -0.02 -0.21 -0.04 1.64 1.29 1axmD1 LEU 44 HG -0.05 -0.05 -0.82 -0.04 1.64 0.68 1axmD1 LEU 44 HD13 -0.07 0.07 -0.05 -0.04 0.93 0.83 1axmD1 LEU 44 HD23 -0.08 -0.02 -0.33 -0.04 0.89 0.42 1axmD1 GLN 45 H -0.07 0.86 0.24 -0.55 8.47 8.96 1axmD1 GLN 45 HA -0.01 0.07 0.88 -0.75 4.36 4.54 1axmD1 GLN 45 HB2 -0.05 0.01 -0.03 -0.04 2.15 2.03 1axmD1 GLN 45 HB3 -0.05 -0.03 0.03 -0.04 2.02 1.93 1axmD1 GLN 45 HG2 -0.01 -0.01 -0.08 -0.04 2.40 2.26 1axmD1 GLN 45 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.36 1axmD1 GLN 45 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1axmD1 GLN 45 HE22 -0.01 0.05 0.02 -0.04 7.69 7.71 1axmD1 LEU 46 H 0.02 0.18 0.14 -0.55 8.37 8.17 1axmD1 LEU 46 HA 0.08 0.37 0.91 -0.75 4.35 4.96 1axmD1 LEU 46 HB2 0.06 -0.03 0.18 -0.04 1.64 1.81 1axmD1 LEU 46 HB3 0.11 -0.00 0.01 -0.04 1.64 1.71 1axmD1 LEU 46 HG 0.10 0.07 -0.04 -0.04 1.64 1.73 1axmD1 LEU 46 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.64 1axmD1 LEU 46 HD23 0.18 -0.00 -0.07 -0.04 0.89 0.96 1axmD1 SER 47 H 0.17 0.34 0.22 -0.55 8.46 8.65 1axmD1 SER 47 HA 0.09 0.13 0.76 -0.75 4.49 4.72 1axmD1 SER 47 HB2 0.07 0.04 -0.05 -0.04 3.95 3.97 1axmD1 SER 47 HB3 0.21 -0.05 0.11 -0.04 3.93 4.16 1axmD1 ALA 48 H 0.09 0.18 0.15 -0.55 8.40 8.27 1axmD1 ALA 48 HA 0.14 0.22 0.85 -0.75 4.34 4.81 1axmD1 ALA 48 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 1axmD1 GLU 49 H 0.20 0.28 0.04 -0.55 8.60 8.57 1axmD1 GLU 49 HA 0.11 0.14 0.52 -0.75 4.29 4.31 1axmD1 GLU 49 HB2 0.59 0.03 -0.08 -0.04 2.09 2.58 1axmD1 GLU 49 HB3 0.21 -0.04 -0.10 -0.04 1.99 2.02 1axmD1 GLU 49 HG2 0.10 0.02 0.11 -0.04 2.34 2.52 1axmD1 GLU 49 HG3 0.15 0.00 -0.05 -0.04 2.34 2.41 1axmD1 SER 50 H 0.08 0.53 -0.06 -0.55 8.46 8.45 1axmD1 SER 50 HA 0.04 0.12 0.38 -0.75 4.49 4.27 1axmD1 SER 50 HB2 0.04 -0.11 -0.15 -0.04 3.95 3.69 1axmD1 SER 50 HB3 0.03 -0.10 0.10 -0.04 3.93 3.91 1axmD1 VAL 51 H 0.02 0.16 0.13 -0.55 8.24 8.00 1axmD1 VAL 51 HA 0.03 0.10 0.22 -0.75 4.13 3.72 1axmD1 VAL 51 HB 0.02 -0.02 0.11 -0.04 2.12 2.19 1axmD1 VAL 51 HG13 0.02 0.02 0.03 -0.04 0.97 0.99 1axmD1 VAL 51 HG23 0.02 0.00 0.10 -0.04 0.95 1.03 1axmD1 GLY 52 H 0.03 -0.06 -0.27 -0.55 8.43 7.58 1axmD1 GLY 52 HA2 0.03 0.31 1.05 -0.51 4.01 4.88 1axmD1 GLY 52 HA3 0.02 -0.03 0.30 -0.51 4.01 3.79 1axmD1 GLU 53 H 0.04 0.12 -0.07 -0.55 8.60 8.14 1axmD1 GLU 53 HA 0.04 0.29 0.93 -0.75 4.29 4.79 1axmD1 GLU 53 HB2 0.05 -0.11 -0.07 -0.04 2.09 1.92 1axmD1 GLU 53 HB3 -0.02 0.08 -0.03 -0.04 1.99 1.98 1axmD1 GLU 53 HG2 -0.02 0.06 -0.14 -0.04 2.34 2.20 1axmD1 GLU 53 HG3 0.01 -0.16 -0.16 -0.04 2.34 2.00 1axmD1 VAL 54 H 0.06 0.60 0.44 -0.55 8.24 8.79 1axmD1 VAL 54 HA 0.18 0.19 1.14 -0.75 4.13 4.88 1axmD1 VAL 54 HB 0.19 0.00 0.00 -0.04 2.12 2.28 1axmD1 VAL 54 HG13 0.13 0.01 -0.30 -0.04 0.97 0.77 1axmD1 VAL 54 HG23 0.31 0.01 -0.27 -0.04 0.95 0.96 1axmD1 TYR 55 H 0.30 0.39 0.40 -0.55 8.29 8.83 1axmD1 TYR 55 HA 0.19 0.23 0.77 -0.75 4.56 5.00 1axmD1 TYR 55 HB2 0.18 -0.04 0.17 -0.04 3.06 3.33 1axmD1 TYR 55 HB3 0.41 0.00 0.05 -0.04 2.98 3.40 1axmD1 TYR 55 HD2 0.03 0.01 -0.14 -0.04 7.15 7.01 1axmD1 TYR 55 HE2 -0.13 -0.05 -0.11 -0.04 6.85 6.52 1axmD1 ILE 56 H 0.30 0.27 0.09 -0.55 8.25 8.36 1axmD1 ILE 56 HA 0.04 0.23 0.82 -0.75 4.18 4.51 1axmD1 ILE 56 HB 0.00 -0.01 0.14 -0.04 1.89 1.98 1axmD1 ILE 56 HG12 -0.10 0.02 -0.16 -0.04 1.49 1.21 1axmD1 ILE 56 HG13 0.12 -0.11 -0.83 -0.04 1.21 0.34 1axmD1 ILE 56 HG23 -0.17 -0.00 -0.17 -0.04 0.93 0.54 1axmD1 ILE 56 HD13 -0.40 0.01 -0.16 -0.04 0.88 0.28 1axmD1 LYS 57 H -0.08 0.56 0.18 -0.55 8.42 8.53 1axmD1 LYS 57 HA -0.26 0.31 1.13 -0.75 4.32 4.75 1axmD1 LYS 57 HB2 -1.39 -0.09 -0.07 -0.04 1.87 0.28 1axmD1 LYS 57 HB3 -0.37 -0.06 0.06 -0.04 1.79 1.38 1axmD1 LYS 57 HG2 -0.27 0.25 -0.28 -0.04 1.46 1.12 1axmD1 LYS 57 HG3 -0.51 0.25 -0.46 -0.04 1.46 0.70 1axmD1 LYS 57 HD2 -0.22 -0.02 0.07 -0.04 1.69 1.48 1axmD1 LYS 57 HD3 -0.82 -0.06 -0.03 -0.04 1.68 0.73 1axmD1 LYS 57 HE2 -0.17 -0.06 -0.09 -0.04 2.99 2.63 1axmD1 LYS 57 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.80 1axmD1 SER 58 H -0.15 0.76 0.15 -0.55 8.46 8.67 1axmD1 SER 58 HA -0.06 0.24 0.60 -0.75 4.49 4.52 1axmD1 SER 58 HB2 -0.02 0.15 0.09 -0.04 3.95 4.13 1axmD1 SER 58 HB3 -0.05 -0.07 0.13 -0.04 3.93 3.91 1axmD1 THR 59 H -0.05 0.41 0.24 -0.55 8.28 8.33 1axmD1 THR 59 HA -0.06 0.17 0.65 -0.75 4.39 4.40 1axmD1 THR 59 HB -0.04 0.02 -0.03 -0.04 4.32 4.22 1axmD1 THR 59 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.00 1axmD1 GLU 60 H -0.04 0.08 0.13 -0.55 8.60 8.22 1axmD1 GLU 60 HA -0.04 0.09 0.44 -0.75 4.29 4.03 1axmD1 GLU 60 HB2 -0.10 0.00 0.25 -0.04 2.09 2.20 1axmD1 GLU 60 HB3 -0.04 -0.04 0.17 -0.04 1.99 2.04 1axmD1 GLU 60 HG2 -0.10 -0.05 0.12 -0.04 2.34 2.27 1axmD1 GLU 60 HG3 -0.25 0.11 0.17 -0.04 2.34 2.33 1axmD1 THR 61 H 0.01 -0.06 -0.17 -0.55 8.28 7.51 1axmD1 THR 61 HA 0.02 0.32 1.07 -0.75 4.39 5.05 1axmD1 THR 61 HB 0.04 0.04 0.08 -0.04 4.32 4.45 1axmD1 THR 61 HG23 0.14 -0.01 -0.09 -0.04 1.22 1.23 1axmD1 GLY 62 H -0.04 -0.01 -0.41 -0.55 8.43 7.43 1axmD1 GLY 62 HA2 -0.11 0.22 0.34 -0.51 4.01 3.95 1axmD1 GLY 62 HA3 -0.03 0.09 0.42 -0.51 4.01 3.97 1axmD1 GLN 63 H -0.02 -0.07 -0.45 -0.55 8.47 7.38 1axmD1 GLN 63 HA 0.06 0.18 0.43 -0.75 4.36 4.28 1axmD1 GLN 63 HB2 -0.00 -0.14 -0.02 -0.04 2.15 1.95 1axmD1 GLN 63 HB3 0.02 0.03 -0.09 -0.04 2.02 1.94 1axmD1 GLN 63 HG2 0.05 0.04 -0.18 -0.04 2.40 2.27 1axmD1 GLN 63 HG3 0.03 -0.01 -0.08 -0.04 2.39 2.28 1axmD1 GLN 63 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.89 1axmD1 GLN 63 HE22 0.02 -0.10 -0.13 -0.04 7.69 7.44 1axmD1 TYR 64 H 0.20 0.56 0.16 -0.55 8.29 8.66 1axmD1 TYR 64 HA 0.04 0.16 0.90 -0.75 4.56 4.90 1axmD1 TYR 64 HB2 0.02 -0.07 -0.16 -0.04 3.06 2.82 1axmD1 TYR 64 HB3 0.06 0.05 -0.09 -0.04 2.98 2.96 1axmD1 TYR 64 HD2 0.15 -0.00 -0.18 -0.04 7.15 7.07 1axmD1 TYR 64 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 1axmD1 LEU 65 H 0.13 0.55 0.31 -0.55 8.37 8.82 1axmD1 LEU 65 HA -0.02 0.19 0.68 -0.75 4.35 4.44 1axmD1 LEU 65 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 1axmD1 LEU 65 HB3 0.16 -0.06 0.20 -0.04 1.64 1.90 1axmD1 LEU 65 HG 0.04 0.04 -0.09 -0.04 1.64 1.58 1axmD1 LEU 65 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.71 1axmD1 LEU 65 HD23 -0.33 -0.02 -0.09 -0.04 0.89 0.41 1axmD1 ALA 66 H -0.18 0.52 0.29 -0.55 8.40 8.47 1axmD1 ALA 66 HA 0.01 0.36 0.75 -0.75 4.34 4.70 1axmD1 ALA 66 HB3 -0.51 -0.04 -0.20 -0.04 1.41 0.61 1axmD1 ASP 68 HA 0.22 -0.04 0.22 -0.75 4.63 4.29 1axmD1 ASP 68 HB2 -0.02 -0.16 0.20 -0.04 2.71 2.69 1axmD1 ASP 68 HB3 -0.21 0.09 0.07 -0.04 2.70 2.61 1axmD1 THR 69 H 0.11 0.14 0.14 -0.55 8.28 8.13 1axmD1 THR 69 HA 0.40 0.16 0.63 -0.75 4.39 4.83 1axmD1 THR 69 HB 0.19 0.05 0.11 -0.04 4.32 4.62 1axmD1 THR 69 HG23 0.21 0.00 0.04 -0.04 1.22 1.42 1axmD1 ASP 70 H 0.01 0.05 -0.20 -0.55 8.40 7.71 1axmD1 ASP 70 HA -0.02 0.24 0.81 -0.75 4.63 4.90 1axmD1 ASP 70 HB2 -0.05 -0.04 0.07 -0.04 2.71 2.65 1axmD1 ASP 70 HB3 -0.09 0.03 0.10 -0.04 2.70 2.70 1axmD1 GLY 71 H -0.21 0.33 -0.45 -0.55 8.43 7.56 1axmD1 GLY 71 HA2 -0.56 0.13 0.25 -0.51 4.01 3.33 1axmD1 GLY 71 HA3 -1.09 0.03 0.50 -0.51 4.01 2.94 1axmD1 LEU 72 H -0.11 -0.12 -0.39 -0.55 8.37 7.21 1axmD1 LEU 72 HA -0.05 0.05 0.61 -0.75 4.35 4.21 1axmD1 LEU 72 HB2 -0.02 -0.14 0.07 -0.04 1.64 1.51 1axmD1 LEU 72 HB3 0.02 0.12 -0.08 -0.04 1.64 1.67 1axmD1 LEU 72 HG -0.07 0.01 -0.07 -0.04 1.64 1.46 1axmD1 LEU 72 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.83 1axmD1 LEU 72 HD23 -0.03 0.02 0.03 -0.04 0.89 0.86 1axmD1 LEU 73 H 0.05 0.08 0.18 -0.55 8.37 8.14 1axmD1 LEU 73 HA 0.19 0.41 0.81 -0.75 4.35 5.00 1axmD1 LEU 73 HB2 0.05 -0.08 0.14 -0.04 1.64 1.70 1axmD1 LEU 73 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 1axmD1 LEU 73 HG 0.04 0.05 -0.02 -0.04 1.64 1.68 1axmD1 LEU 73 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.84 1axmD1 LEU 73 HD23 0.08 0.01 -0.09 -0.04 0.89 0.85 1axmD1 TYR 74 H 0.02 0.64 0.35 -0.55 8.29 8.75 1axmD1 TYR 74 HA 0.03 0.31 0.87 -0.75 4.56 5.02 1axmD1 TYR 74 HB2 0.03 -0.03 0.10 -0.04 3.06 3.12 1axmD1 TYR 74 HB3 0.03 -0.00 -0.21 -0.04 2.98 2.76 1axmD1 TYR 74 HD2 0.05 0.15 -0.31 -0.04 7.15 7.00 1axmD1 TYR 74 HE2 0.06 0.03 -0.29 -0.04 6.85 6.62 1axmD1 GLY 75 H 0.16 0.34 0.24 -0.55 8.43 8.63 1axmD1 GLY 75 HA2 -0.04 0.22 0.78 -0.51 4.01 4.46 1axmD1 GLY 75 HA3 0.03 -0.04 0.30 -0.51 4.01 3.78 1axmD1 SER 76 H -0.12 0.79 0.21 -0.55 8.46 8.79 1axmD1 SER 76 HA 0.15 0.03 0.60 -0.75 4.49 4.52 1axmD1 SER 76 HB2 -0.25 -0.01 -0.02 -0.04 3.95 3.63 1axmD1 SER 76 HB3 0.03 0.05 0.00 -0.04 3.93 3.97 1axmD1 GLN 77 H 0.11 0.09 0.20 -0.55 8.47 8.33 1axmD1 GLN 77 HA 0.10 0.19 0.74 -0.75 4.36 4.64 1axmD1 GLN 77 HB2 0.07 -0.05 0.11 -0.04 2.15 2.24 1axmD1 GLN 77 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 1axmD1 GLN 77 HG2 0.06 0.07 -0.02 -0.04 2.40 2.47 1axmD1 GLN 77 HG3 0.08 0.01 -0.02 -0.04 2.39 2.42 1axmD1 GLN 77 HE21 0.04 -0.02 0.01 -0.04 6.97 6.95 1axmD1 GLN 77 HE22 0.04 0.03 0.02 -0.04 7.69 7.74 1axmD1 THR 78 H 0.09 -0.01 0.04 -0.55 8.28 7.85 1axmD1 THR 78 HA 0.03 0.34 0.92 -0.75 4.39 4.94 1axmD1 THR 78 HB 0.02 -0.09 -0.08 -0.04 4.32 4.13 1axmD1 THR 78 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 1axmD1 PRO 79 HA -0.37 0.05 0.49 -0.51 4.44 4.10 1axmD1 PRO 79 HB2 -0.41 0.03 0.08 -0.04 2.28 1.94 1axmD1 PRO 79 HB3 -1.44 0.05 0.06 -0.04 2.02 0.65 1axmD1 PRO 79 HG2 -0.20 -0.00 0.16 -0.04 2.03 1.95 1axmD1 PRO 79 HG3 -0.30 0.06 0.08 -0.04 2.03 1.84 1axmD1 PRO 79 HD2 -0.09 0.08 0.20 -0.04 3.68 3.82 1axmD1 PRO 79 HD3 -0.20 0.24 0.13 -0.04 3.65 3.78 1axmD1 ASN 80 H -0.05 0.17 0.17 -0.55 8.53 8.27 1axmD1 ASN 80 HA -0.02 0.29 0.86 -0.75 4.76 5.13 1axmD1 ASN 80 HB2 -0.00 -0.19 0.22 -0.04 2.88 2.86 1axmD1 ASN 80 HB3 0.00 0.09 -0.07 -0.04 2.79 2.77 1axmD1 ASN 80 HD21 0.14 0.03 -0.01 -0.04 7.03 7.15 1axmD1 ASN 80 HD22 0.06 0.02 -0.01 -0.04 7.74 7.78 1axmD1 GLU 81 H -0.02 0.17 0.17 -0.55 8.60 8.36 1axmD1 GLU 81 HA -0.08 0.15 0.52 -0.75 4.29 4.13 1axmD1 GLU 81 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 1axmD1 GLU 81 HB3 -0.04 -0.03 0.15 -0.04 1.99 2.03 1axmD1 GLU 81 HG2 -0.10 -0.02 -0.13 -0.04 2.34 2.05 1axmD1 GLU 81 HG3 -0.08 0.03 0.07 -0.04 2.34 2.32 1axmD1 GLU 82 H -0.03 0.06 -0.03 -0.55 8.60 8.06 1axmD1 GLU 82 HA -0.09 0.10 0.49 -0.75 4.29 4.04 1axmD1 GLU 82 HB2 0.10 -0.00 -0.01 -0.04 2.09 2.14 1axmD1 GLU 82 HB3 0.15 0.09 0.18 -0.04 1.99 2.37 1axmD1 GLU 82 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1axmD1 GLU 82 HG3 0.08 -0.05 0.06 -0.04 2.34 2.39 1axmD1 CYS 83 H -0.17 0.14 -0.73 -0.55 8.50 7.19 1axmD1 CYS 83 HA -0.25 0.35 0.93 -0.75 4.58 4.85 1axmD1 CYS 83 HB2 -0.10 0.13 0.02 -0.04 2.97 2.99 1axmD1 CYS 83 HB3 0.03 0.00 0.03 -0.04 2.97 2.98 1axmD1 LEU 84 H -0.41 0.16 -0.04 -0.55 8.37 7.53 1axmD1 LEU 84 HA -0.65 0.26 0.75 -0.75 4.35 3.96 1axmD1 LEU 84 HB2 -0.30 0.04 0.22 -0.04 1.64 1.56 1axmD1 LEU 84 HB3 -0.26 -0.06 -0.06 -0.04 1.64 1.22 1axmD1 LEU 84 HG -1.06 0.04 -0.02 -0.04 1.64 0.56 1axmD1 LEU 84 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.85 1axmD1 LEU 84 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.67 1axmD1 PHE 85 H -0.06 0.46 0.34 -0.55 8.34 8.53 1axmD1 PHE 85 HA -0.00 0.07 0.97 -0.75 4.62 4.90 1axmD1 PHE 85 HB2 0.12 -0.04 -0.09 -0.04 3.15 3.10 1axmD1 PHE 85 HB3 0.13 0.01 -0.22 -0.04 3.06 2.94 1axmD1 PHE 85 HD2 0.03 -0.03 -0.39 -0.04 7.28 6.84 1axmD1 PHE 85 HE2 0.03 0.07 -0.17 -0.04 7.38 7.27 1axmD1 PHE 85 HZ 0.01 -0.11 -0.22 -0.04 7.32 6.96 1axmD1 LEU 86 H 0.14 0.55 0.24 -0.55 8.37 8.76 1axmD1 LEU 86 HA 0.05 0.25 0.92 -0.75 4.35 4.82 1axmD1 LEU 86 HB2 0.03 -0.03 0.12 -0.04 1.64 1.71 1axmD1 LEU 86 HB3 0.02 0.06 -0.01 -0.04 1.64 1.67 1axmD1 LEU 86 HG 0.00 -0.07 -0.10 -0.04 1.64 1.43 1axmD1 LEU 86 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 1axmD1 LEU 86 HD23 0.01 0.01 -0.16 -0.04 0.89 0.70 1axmD1 GLU 87 H 0.03 0.53 0.27 -0.55 8.60 8.88 1axmD1 GLU 87 HA -0.23 0.25 0.92 -0.75 4.29 4.48 1axmD1 GLU 87 HB2 -0.00 -0.04 -0.04 -0.04 2.09 1.97 1axmD1 GLU 87 HB3 -0.05 0.02 0.05 -0.04 1.99 1.97 1axmD1 GLU 87 HG2 -0.37 -0.00 -0.18 -0.04 2.34 1.75 1axmD1 GLU 87 HG3 -1.26 -0.02 -0.13 -0.04 2.34 0.89 1axmD1 ARG 88 H -0.14 0.75 0.40 -0.55 8.46 8.92 1axmD1 ARG 88 HA -0.02 0.18 0.94 -0.75 4.34 4.69 1axmD1 ARG 88 HB2 0.06 -0.05 0.03 -0.04 1.90 1.89 1axmD1 ARG 88 HB3 0.04 0.02 -0.05 -0.04 1.80 1.77 1axmD1 ARG 88 HG2 0.03 -0.00 -0.53 -0.04 1.67 1.13 1axmD1 ARG 88 HG3 0.08 -0.03 -0.14 -0.04 1.67 1.54 1axmD1 ARG 88 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 1axmD1 ARG 88 HD3 0.02 0.23 -0.01 -0.04 3.22 3.42 1axmD1 LEU 89 H -0.01 0.19 0.09 -0.55 8.37 8.10 1axmD1 LEU 89 HA -0.00 0.18 0.72 -0.75 4.35 4.49 1axmD1 LEU 89 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 1axmD1 LEU 89 HB3 0.00 -0.05 0.19 -0.04 1.64 1.74 1axmD1 LEU 89 HG 0.00 0.19 -0.17 -0.04 1.64 1.62 1axmD1 LEU 89 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 1axmD1 LEU 89 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1axmD1 GLU 90 H -0.01 0.31 0.29 -0.55 8.60 8.65 1axmD1 GLU 90 HA -0.05 0.06 0.47 -0.75 4.29 4.01 1axmD1 GLU 90 HB2 -0.07 0.03 -0.03 -0.04 2.09 1.97 1axmD1 GLU 90 HB3 -0.17 -0.04 -0.10 -0.04 1.99 1.64 1axmD1 GLU 90 HG2 -0.10 0.04 -0.03 -0.04 2.34 2.21 1axmD1 GLU 90 HG3 -0.32 -0.05 -0.06 -0.04 2.34 1.86 1axmD1 GLU 91 H 0.05 0.51 0.10 -0.55 8.60 8.71 1axmD1 GLU 91 HA -0.01 0.19 0.60 -0.75 4.29 4.32 1axmD1 GLU 91 HB2 0.28 -0.05 0.09 -0.04 2.09 2.36 1axmD1 GLU 91 HB3 0.18 -0.11 0.10 -0.04 1.99 2.12 1axmD1 GLU 91 HG2 -0.05 0.07 -0.22 -0.04 2.34 2.10 1axmD1 GLU 91 HG3 -0.04 -0.02 0.00 -0.04 2.34 2.25 1axmD1 ASN 92 H -0.12 0.16 0.11 -0.55 8.53 8.14 1axmD1 ASN 92 HA -0.10 0.12 0.28 -0.75 4.76 4.30 1axmD1 ASN 92 HB2 -0.67 -0.02 0.05 -0.04 2.88 2.20 1axmD1 ASN 92 HB3 -0.23 0.04 0.11 -0.04 2.79 2.67 1axmD1 ASN 92 HD21 -0.04 0.02 0.01 -0.04 7.03 6.97 1axmD1 ASN 92 HD22 -0.05 0.04 0.02 -0.04 7.74 7.71 1axmD1 HIS 93 H -0.11 -0.18 -0.50 -0.55 8.41 7.07 1axmD1 HIS 93 HA -0.07 0.27 0.99 -0.75 4.63 5.08 1axmD1 HIS 93 HB2 -0.51 -0.05 -0.04 -0.04 3.26 2.62 1axmD1 HIS 93 HB3 -0.27 0.04 0.04 -0.04 3.20 2.97 1axmD1 HIS 93 HD2 -0.04 0.19 -0.13 -0.04 6.97 6.94 1axmD1 HIS 93 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 1axmD1 TYR 94 H 0.25 -0.15 0.01 -0.55 8.29 7.85 1axmD1 TYR 94 HA 0.12 0.36 1.16 -0.75 4.56 5.44 1axmD1 TYR 94 HB2 -0.01 -0.13 0.05 -0.04 3.06 2.93 1axmD1 TYR 94 HB3 0.04 0.07 -0.02 -0.04 2.98 3.02 1axmD1 TYR 94 HD2 0.03 -0.06 -0.24 -0.04 7.15 6.84 1axmD1 TYR 94 HE2 0.07 -0.00 -0.06 -0.04 6.85 6.82 1axmD1 ASN 95 H 0.26 0.75 0.43 -0.55 8.53 9.42 1axmD1 ASN 95 HA 0.00 0.16 1.02 -0.75 4.76 5.19 1axmD1 ASN 95 HB2 0.21 -0.01 0.04 -0.04 2.88 3.08 1axmD1 ASN 95 HB3 -0.44 0.00 -0.16 -0.04 2.79 2.15 1axmD1 ASN 95 HD21 0.06 0.01 -0.09 -0.04 7.03 6.97 1axmD1 ASN 95 HD22 0.18 -0.03 -0.09 -0.04 7.74 7.76 1axmD1 THR 96 H -0.09 0.74 0.45 -0.55 8.28 8.83 1axmD1 THR 96 HA 0.23 0.39 1.01 -0.75 4.39 5.26 1axmD1 THR 96 HB 0.26 -0.02 -0.02 -0.04 4.32 4.49 1axmD1 THR 96 HG23 -0.14 0.05 -0.15 -0.04 1.22 0.93 1axmD1 TYR 97 H 0.44 0.30 0.15 -0.55 8.29 8.63 1axmD1 TYR 97 HA 0.09 0.30 0.94 -0.75 4.56 5.14 1axmD1 TYR 97 HB2 -0.20 -0.02 0.12 -0.04 3.06 2.92 1axmD1 TYR 97 HB3 -0.22 0.02 -0.10 -0.04 2.98 2.64 1axmD1 TYR 97 HD2 0.02 0.04 -0.18 -0.04 7.15 6.99 1axmD1 TYR 97 HE2 0.02 0.02 -0.18 -0.04 6.85 6.67 1axmD1 ILE 98 H 0.11 0.67 0.18 -0.55 8.25 8.65 1axmD1 ILE 98 HA -0.08 0.17 0.93 -0.75 4.18 4.45 1axmD1 ILE 98 HB -0.73 -0.05 -0.11 -0.04 1.89 0.96 1axmD1 ILE 98 HG12 -0.18 0.15 -0.20 -0.04 1.49 1.22 1axmD1 ILE 98 HG13 -0.88 -0.00 -0.30 -0.04 1.21 -0.01 1axmD1 ILE 98 HG23 -0.05 0.05 -0.05 -0.04 0.93 0.84 1axmD1 ILE 98 HD13 -0.35 -0.00 -0.06 -0.04 0.88 0.43 1axmD1 SER 99 H 0.22 0.69 0.21 -0.55 8.46 9.02 1axmD1 SER 99 HA 0.36 0.10 0.45 -0.75 4.49 4.64 1axmD1 SER 99 HB2 0.50 0.11 0.04 -0.04 3.95 4.56 1axmD1 SER 99 HB3 0.38 0.12 0.10 -0.04 3.93 4.49 1axmD1 LYS 100 H -0.07 0.51 0.36 -0.55 8.42 8.66 1axmD1 LYS 100 HA -0.02 0.06 0.43 -0.75 4.32 4.03 1axmD1 LYS 100 HB2 -0.06 -0.01 -0.05 -0.04 1.87 1.71 1axmD1 LYS 100 HB3 -0.12 0.06 0.04 -0.04 1.79 1.73 1axmD1 LYS 100 HG2 -0.06 -0.01 -0.07 -0.04 1.46 1.29 1axmD1 LYS 100 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1axmD1 LYS 100 HD2 -0.06 -0.01 -0.12 -0.04 1.69 1.46 1axmD1 LYS 100 HD3 -0.08 0.01 -0.08 -0.04 1.68 1.49 1axmD1 LYS 100 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 1axmD1 LYS 100 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1axmD1 LYS 101 H -0.12 0.18 -0.06 -0.55 8.42 7.87 1axmD1 LYS 101 HA -0.14 0.08 0.44 -0.75 4.32 3.94 1axmD1 LYS 101 HB2 -0.19 0.10 0.07 -0.04 1.87 1.81 1axmD1 LYS 101 HB3 -0.31 -0.09 0.12 -0.04 1.79 1.47 1axmD1 LYS 101 HG2 -0.47 0.03 -0.17 -0.04 1.46 0.81 1axmD1 LYS 101 HG3 -0.20 -0.01 -0.01 -0.04 1.46 1.19 1axmD1 LYS 101 HD2 -0.16 -0.05 -0.10 -0.04 1.69 1.33 1axmD1 LYS 101 HD3 -0.56 0.06 -0.06 -0.04 1.68 1.08 1axmD1 LYS 101 HE2 -0.19 0.03 -0.05 -0.04 2.99 2.74 1axmD1 LYS 101 HE3 -0.10 -0.03 -0.04 -0.04 2.99 2.79 1axmD1 HIS 102 H -0.04 0.10 -0.16 -0.55 8.41 7.77 1axmD1 HIS 102 HA -0.19 0.11 0.40 -0.75 4.63 4.19 1axmD1 HIS 102 HB2 0.22 0.06 0.02 -0.04 3.26 3.52 1axmD1 HIS 102 HB3 -0.58 0.01 0.11 -0.04 3.20 2.69 1axmD1 HIS 102 HD2 0.33 0.02 0.02 -0.04 6.97 7.30 1axmD1 HIS 102 HE1 0.18 -0.05 0.03 -0.04 7.75 7.87 1axmD1 ALA 103 H -0.04 0.29 -1.10 -0.55 8.40 6.99 1axmD1 ALA 103 HA -0.05 0.03 0.29 -0.75 4.34 3.85 1axmD1 ALA 103 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 1axmD1 GLU 104 H -0.09 0.19 -0.15 -0.55 8.60 8.01 1axmD1 GLU 104 HA -0.06 0.03 0.24 -0.75 4.29 3.75 1axmD1 GLU 104 HB2 -0.07 -0.00 0.09 -0.04 2.09 2.07 1axmD1 GLU 104 HB3 -0.07 -0.00 0.10 -0.04 1.99 1.98 1axmD1 GLU 104 HG2 -0.16 0.08 -0.26 -0.04 2.34 1.97 1axmD1 GLU 104 HG3 -0.09 -0.02 -0.06 -0.04 2.34 2.13 1axmD1 LYS 105 H -0.26 0.36 -0.57 -0.55 8.42 7.40 1axmD1 LYS 105 HA -0.20 0.08 0.53 -0.75 4.32 3.97 1axmD1 LYS 105 HB2 -1.21 0.10 -0.03 -0.04 1.87 0.69 1axmD1 LYS 105 HB3 -0.93 0.01 0.06 -0.04 1.79 0.89 1axmD1 LYS 105 HG2 -0.36 -0.00 -0.05 -0.04 1.46 1.01 1axmD1 LYS 105 HG3 -0.47 -0.08 -0.05 -0.04 1.46 0.82 1axmD1 LYS 105 HD2 -2.41 0.01 -0.03 -0.04 1.69 -0.77 1axmD1 LYS 105 HD3 -0.59 0.01 -0.01 -0.04 1.68 1.04 1axmD1 LYS 105 HE2 -0.32 0.02 -0.00 -0.04 2.99 2.64 1axmD1 LYS 105 HE3 -0.23 -0.02 -0.02 -0.04 2.99 2.69 1axmD1 ASN 106 H -0.08 0.81 -0.14 -0.55 8.53 8.57 1axmD1 ASN 106 HA -0.03 -0.03 0.29 -0.75 4.76 4.24 1axmD1 ASN 106 HB2 0.14 0.01 -0.11 -0.04 2.88 2.88 1axmD1 ASN 106 HB3 0.29 0.20 -0.09 -0.04 2.79 3.15 1axmD1 ASN 106 HD21 0.41 -0.17 0.04 -0.04 7.03 7.26 1axmD1 ASN 106 HD22 0.18 0.07 0.00 -0.04 7.74 7.95 1axmD1 TRP 107 H 0.16 0.16 -0.12 -0.55 7.97 7.62 1axmD1 TRP 107 HA 0.18 0.40 0.76 -0.75 4.62 5.20 1axmD1 TRP 107 HB2 0.08 -0.08 0.04 -0.04 3.23 3.23 1axmD1 TRP 107 HB3 0.09 -0.01 -0.07 -0.04 3.23 3.19 1axmD1 TRP 107 HD1 0.10 0.35 -0.39 -0.04 7.22 7.24 1axmD1 TRP 107 HE1 0.02 0.02 -0.05 -0.04 10.20 10.15 1axmD1 TRP 107 HE3 -0.34 -0.05 -0.03 -0.04 7.59 7.13 1axmD1 TRP 107 HZ2 -0.04 -0.00 -0.05 -0.04 7.44 7.31 1axmD1 TRP 107 HZ3 -1.27 -0.01 -0.04 -0.04 7.13 5.77 1axmD1 TRP 107 HH2 -0.16 0.17 -0.03 -0.04 7.19 7.13 1axmD1 PHE 108 H 0.54 0.23 0.01 -0.55 8.34 8.57 1axmD1 PHE 108 HA 0.19 0.12 0.92 -0.75 4.62 5.09 1axmD1 PHE 108 HB2 0.10 -0.03 -0.16 -0.04 3.15 3.01 1axmD1 PHE 108 HB3 0.12 0.08 0.02 -0.04 3.06 3.24 1axmD1 PHE 108 HD2 0.13 0.08 -0.41 -0.04 7.28 7.04 1axmD1 PHE 108 HE2 0.06 -0.01 -0.17 -0.04 7.38 7.22 1axmD1 PHE 108 HZ 0.18 -0.01 -0.10 -0.04 7.32 7.35 1axmD1 VAL 109 H 0.27 0.44 0.28 -0.55 8.24 8.68 1axmD1 VAL 109 HA 0.05 0.12 0.67 -0.75 4.13 4.22 1axmD1 VAL 109 HB -0.02 -0.04 0.04 -0.04 2.12 2.06 1axmD1 VAL 109 HG13 -0.22 -0.00 -0.06 -0.04 0.97 0.64 1axmD1 VAL 109 HG23 -0.42 0.10 0.04 -0.04 0.95 0.63 1axmD1 GLY 110 H 0.10 0.31 0.18 -0.55 8.43 8.47 1axmD1 GLY 110 HA2 0.11 0.20 0.82 -0.51 4.01 4.63 1axmD1 GLY 110 HA3 0.02 -0.03 0.10 -0.51 4.01 3.59 1axmD1 LEU 111 H -0.17 0.42 0.21 -0.55 8.37 8.28 1axmD1 LEU 111 HA -0.03 0.09 1.01 -0.75 4.35 4.66 1axmD1 LEU 111 HB2 -0.16 -0.04 0.01 -0.04 1.64 1.41 1axmD1 LEU 111 HB3 -0.13 0.15 -0.08 -0.04 1.64 1.53 1axmD1 LEU 111 HG 0.26 -0.09 -0.32 -0.04 1.64 1.44 1axmD1 LEU 111 HD13 0.16 -0.02 -0.27 -0.04 0.93 0.75 1axmD1 LEU 111 HD23 0.05 0.07 -0.22 -0.04 0.89 0.74 1axmD1 LYS 112 H -0.08 0.65 0.02 -0.55 8.42 8.45 1axmD1 LYS 112 HA -0.10 0.03 0.40 -0.75 4.32 3.90 1axmD1 LYS 112 HB2 -0.08 0.01 -0.17 -0.04 1.87 1.59 1axmD1 LYS 112 HB3 -0.08 -0.19 0.00 -0.04 1.79 1.49 1axmD1 LYS 112 HG2 -0.05 -0.02 -0.06 -0.04 1.46 1.29 1axmD1 LYS 112 HG3 -0.06 0.06 -0.30 -0.04 1.46 1.12 1axmD1 LYS 112 HD2 -0.04 0.23 -0.27 -0.04 1.69 1.57 1axmD1 LYS 112 HD3 -0.04 -0.13 -0.15 -0.04 1.68 1.31 1axmD1 LYS 112 HE2 -0.04 -0.06 -0.03 -0.04 2.99 2.82 1axmD1 LYS 112 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 1axmD1 LYS 113 H -0.11 0.10 0.11 -0.55 8.42 7.96 1axmD1 LYS 113 HA -0.18 0.28 0.33 -0.75 4.32 4.00 1axmD1 LYS 113 HB2 -0.07 -0.07 0.13 -0.04 1.87 1.82 1axmD1 LYS 113 HB3 -0.07 0.04 0.01 -0.04 1.79 1.73 1axmD1 LYS 113 HG2 -0.11 0.02 -0.11 -0.04 1.46 1.22 1axmD1 LYS 113 HG3 -0.09 -0.03 0.03 -0.04 1.46 1.33 1axmD1 LYS 113 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 1axmD1 LYS 113 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 1axmD1 LYS 113 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.91 1axmD1 LYS 113 HE3 -0.08 -0.03 -0.02 -0.04 2.99 2.82 1axmD1 ASN 114 H -0.08 0.02 -0.18 -0.55 8.53 7.75 1axmD1 ASN 114 HA -0.02 0.16 0.32 -0.75 4.76 4.47 1axmD1 ASN 114 HB2 -0.01 0.04 0.15 -0.04 2.88 3.03 1axmD1 ASN 114 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.78 1axmD1 ASN 114 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 1axmD1 ASN 114 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1axmD1 GLY 115 H -0.29 0.50 -1.13 -0.55 8.43 6.95 1axmD1 GLY 115 HA2 -0.45 0.05 0.20 -0.51 4.01 3.30 1axmD1 GLY 115 HA3 0.01 0.09 0.40 -0.51 4.01 3.99 1axmD1 SER 116 H -0.04 0.11 -0.52 -0.55 8.46 7.47 1axmD1 SER 116 HA 0.00 0.03 0.39 -0.75 4.49 4.16 1axmD1 SER 116 HB2 -0.03 -0.05 -0.06 -0.04 3.95 3.77 1axmD1 SER 116 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 1axmD1 CYS 117 H -0.00 0.12 0.24 -0.55 8.50 8.32 1axmD1 CYS 117 HA 0.00 0.14 0.65 -0.75 4.58 4.62 1axmD1 CYS 117 HB2 0.01 0.06 0.06 -0.04 2.97 3.06 1axmD1 CYS 117 HB3 0.02 0.08 0.06 -0.04 2.97 3.08 1axmD1 LYS 118 H -0.01 0.84 0.36 -0.55 8.42 9.05 1axmD1 LYS 118 HA -0.04 -0.01 0.60 -0.75 4.32 4.12 1axmD1 LYS 118 HB2 -0.05 -0.10 -0.37 -0.04 1.87 1.32 1axmD1 LYS 118 HB3 -0.02 0.04 -0.11 -0.04 1.79 1.66 1axmD1 LYS 118 HG2 -0.02 0.09 -0.38 -0.04 1.46 1.10 1axmD1 LYS 118 HG3 -0.04 -0.04 -0.11 -0.04 1.46 1.22 1axmD1 LYS 118 HD2 -0.06 -0.08 -0.23 -0.04 1.69 1.27 1axmD1 LYS 118 HD3 -0.06 -0.05 -0.25 -0.04 1.68 1.28 1axmD1 LYS 118 HE2 -0.02 0.27 -0.10 -0.04 2.99 3.09 1axmD1 LYS 118 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1axmD1 ARG 119 H -0.07 0.07 0.07 -0.55 8.46 7.98 1axmD1 ARG 119 HA -0.13 0.13 0.40 -0.75 4.34 3.99 1axmD1 ARG 119 HB2 -0.12 -0.07 0.08 -0.04 1.90 1.75 1axmD1 ARG 119 HB3 -0.23 0.08 -0.07 -0.04 1.80 1.54 1axmD1 ARG 119 HG2 -0.10 0.01 -0.04 -0.04 1.67 1.49 1axmD1 ARG 119 HG3 -0.07 -0.01 0.03 -0.04 1.67 1.58 1axmD1 ARG 119 HD2 -0.12 0.09 -0.03 -0.04 3.22 3.12 1axmD1 ARG 119 HD3 -0.07 -0.04 -0.00 -0.04 3.22 3.07 1axmD1 GLY 120 H -0.35 0.61 0.27 -0.55 8.43 8.43 1axmD1 GLY 120 HA2 -0.20 0.12 0.35 -0.51 4.01 3.76 1axmD1 GLY 120 HA3 -0.96 -0.03 0.40 -0.51 4.01 2.91 1axmD1 PRO 121 HA 0.41 0.16 0.42 -0.51 4.44 4.91 1axmD1 PRO 121 HB2 0.06 0.00 -0.05 -0.04 2.28 2.26 1axmD1 PRO 121 HB3 0.17 -0.00 0.05 -0.04 2.02 2.20 1axmD1 PRO 121 HG2 -0.19 -0.02 -0.13 -0.04 2.03 1.65 1axmD1 PRO 121 HG3 -0.23 0.06 -0.03 -0.04 2.03 1.79 1axmD1 PRO 121 HD2 -0.64 -0.03 -0.20 -0.04 3.68 2.77 1axmD1 PRO 121 HD3 -1.52 0.09 -0.04 -0.04 3.65 2.15 1axmD1 ARG 122 H -0.13 0.47 -0.36 -0.55 8.46 7.89 1axmD1 ARG 122 HA 0.03 0.11 0.74 -0.75 4.34 4.46 1axmD1 ARG 122 HB2 -0.05 0.06 0.02 -0.04 1.90 1.89 1axmD1 ARG 122 HB3 -0.02 -0.09 0.08 -0.04 1.80 1.74 1axmD1 ARG 122 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.61 1axmD1 ARG 122 HG3 -0.03 -0.02 -0.14 -0.04 1.67 1.44 1axmD1 ARG 122 HD2 -0.06 -0.04 0.01 -0.04 3.22 3.09 1axmD1 ARG 122 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.12 1axmD1 THR 123 H 0.06 0.51 -0.16 -0.55 8.28 8.14 1axmD1 THR 123 HA 0.06 0.05 0.83 -0.75 4.39 4.57 1axmD1 THR 123 HB 0.05 -0.13 -0.06 -0.04 4.32 4.14 1axmD1 THR 123 HG23 0.02 0.08 -0.35 -0.04 1.22 0.92 1axmD1 HIS 124 H 0.07 0.21 0.16 -0.55 8.41 8.31 1axmD1 HIS 124 HA 0.31 0.29 0.53 -0.75 4.63 5.00 1axmD1 HIS 124 HB2 0.13 0.22 -0.19 -0.04 3.26 3.38 1axmD1 HIS 124 HB3 0.07 -0.09 -0.14 -0.04 3.20 2.99 1axmD1 HIS 124 HD2 0.08 -0.01 -0.09 -0.04 6.97 6.90 1axmD1 HIS 124 HE1 0.06 -0.02 0.02 -0.04 7.75 7.77 1axmD1 TYR 125 H -0.36 0.20 0.11 -0.55 8.29 7.69 1axmD1 TYR 125 HA -0.54 -0.02 0.39 -0.75 4.56 3.64 1axmD1 TYR 125 HB2 -0.03 0.03 0.10 -0.04 3.06 3.13 1axmD1 TYR 125 HB3 -0.45 0.02 0.11 -0.04 2.98 2.62 1axmD1 TYR 125 HD2 0.04 0.01 -0.33 -0.04 7.15 6.82 1axmD1 TYR 125 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 1axmD1 GLY 126 H -0.55 0.12 0.16 -0.55 8.43 7.62 1axmD1 GLY 126 HA2 -0.20 0.01 0.34 -0.51 4.01 3.64 1axmD1 GLY 126 HA3 0.02 0.22 0.85 -0.51 4.01 4.58 1axmD1 GLN 127 H -0.21 0.34 -0.02 -0.55 8.47 8.04 1axmD1 GLN 127 HA -0.10 0.13 0.59 -0.75 4.36 4.23 1axmD1 GLN 127 HB2 -0.16 0.01 0.06 -0.04 2.15 2.02 1axmD1 GLN 127 HB3 -0.11 -0.19 0.07 -0.04 2.02 1.75 1axmD1 GLN 127 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.33 1axmD1 GLN 127 HG3 -0.01 0.17 -0.05 -0.04 2.39 2.45 1axmD1 GLN 127 HE21 -0.00 0.29 0.09 -0.04 6.97 7.31 1axmD1 GLN 127 HE22 -0.01 -0.08 0.01 -0.04 7.69 7.57 1axmD1 LYS 128 H -0.14 0.20 0.21 -0.55 8.42 8.14 1axmD1 LYS 128 HA -0.24 0.12 0.47 -0.75 4.32 3.92 1axmD1 LYS 128 HB2 -0.15 -0.00 0.15 -0.04 1.87 1.83 1axmD1 LYS 128 HB3 -0.20 -0.03 0.05 -0.04 1.79 1.58 1axmD1 LYS 128 HG2 -0.18 0.02 0.05 -0.04 1.46 1.30 1axmD1 LYS 128 HG3 -0.13 0.05 0.08 -0.04 1.46 1.42 1axmD1 LYS 128 HD2 -0.10 0.03 0.02 -0.04 1.69 1.60 1axmD1 LYS 128 HD3 -0.10 0.00 0.03 -0.04 1.68 1.58 1axmD1 LYS 128 HE2 -0.15 -0.06 -0.05 -0.04 2.99 2.70 1axmD1 LYS 128 HE3 -0.14 0.01 -0.04 -0.04 2.99 2.79 1axmD1 ALA 129 H -0.17 0.03 -0.18 -0.55 8.40 7.54 1axmD1 ALA 129 HA -0.26 0.16 0.37 -0.75 4.34 3.86 1axmD1 ALA 129 HB3 -0.13 0.01 -0.03 -0.04 1.41 1.21 1axmD1 ILE 130 H -0.26 0.24 -0.74 -0.55 8.25 6.94 1axmD1 ILE 130 HA -0.16 0.33 1.03 -0.75 4.18 4.62 1axmD1 ILE 130 HB -0.18 -0.01 0.08 -0.04 1.89 1.74 1axmD1 ILE 130 HG12 -0.35 0.18 0.02 -0.04 1.49 1.31 1axmD1 ILE 130 HG13 -0.34 0.03 -0.32 -0.04 1.21 0.54 1axmD1 ILE 130 HG23 -0.20 -0.02 -0.27 -0.04 0.93 0.40 1axmD1 ILE 130 HD13 -1.00 -0.06 -0.07 -0.04 0.88 -0.29 1axmD1 LEU 131 H -0.32 0.25 -0.10 -0.55 8.37 7.65 1axmD1 LEU 131 HA -0.08 0.08 0.53 -0.75 4.35 4.12 1axmD1 LEU 131 HB2 -0.38 0.06 0.27 -0.04 1.64 1.55 1axmD1 LEU 131 HB3 -0.48 -0.04 0.02 -0.04 1.64 1.10 1axmD1 LEU 131 HG -0.28 0.07 -0.03 -0.04 1.64 1.36 1axmD1 LEU 131 HD13 -0.38 -0.02 -0.02 -0.04 0.93 0.47 1axmD1 LEU 131 HD23 -0.17 0.00 -0.12 -0.04 0.89 0.56 1axmD1 PHE 132 H 0.28 0.60 0.35 -0.55 8.34 9.02 1axmD1 PHE 132 HA 0.12 0.29 0.98 -0.75 4.62 5.26 1axmD1 PHE 132 HB2 0.29 0.20 0.13 -0.04 3.15 3.73 1axmD1 PHE 132 HB3 0.19 -0.09 -0.07 -0.04 3.06 3.05 1axmD1 PHE 132 HD2 0.12 0.05 -0.31 -0.04 7.28 7.10 1axmD1 PHE 132 HE2 0.00 0.21 -0.20 -0.04 7.38 7.35 1axmD1 PHE 132 HZ -0.05 -0.07 -0.28 -0.04 7.32 6.88 1axmD1 LEU 133 H 0.39 0.70 0.38 -0.55 8.37 9.29 1axmD1 LEU 133 HA 0.12 0.29 0.95 -0.75 4.35 4.95 1axmD1 LEU 133 HB2 0.09 -0.07 -0.05 -0.04 1.64 1.56 1axmD1 LEU 133 HB3 0.35 -0.04 0.17 -0.04 1.64 2.07 1axmD1 LEU 133 HG 0.05 0.04 -0.28 -0.04 1.64 1.41 1axmD1 LEU 133 HD13 -0.29 0.04 -0.05 -0.04 0.93 0.59 1axmD1 LEU 133 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 1axmD1 PRO 134 HA 0.13 0.11 0.62 -0.51 4.44 4.80 1axmD1 PRO 134 HB2 0.07 0.01 0.14 -0.04 2.28 2.46 1axmD1 PRO 134 HB3 0.12 -0.02 0.09 -0.04 2.02 2.17 1axmD1 PRO 134 HG2 0.05 0.01 0.19 -0.04 2.03 2.24 1axmD1 PRO 134 HG3 0.07 0.02 0.10 -0.04 2.03 2.18 1axmD1 PRO 134 HD2 0.05 0.41 0.39 -0.04 3.68 4.48 1axmD1 PRO 134 HD3 0.14 0.02 0.20 -0.04 3.65 3.97 1axmD1 LEU 135 H 0.16 0.68 0.52 -0.55 8.37 9.18 1axmD1 LEU 135 HA 0.04 0.09 0.76 -0.75 4.35 4.48 1axmD1 LEU 135 HB2 0.12 -0.09 0.07 -0.04 1.64 1.71 1axmD1 LEU 135 HB3 0.22 0.05 0.20 -0.04 1.64 2.07 1axmD1 LEU 135 HG -0.01 0.12 -0.13 -0.04 1.64 1.58 1axmD1 LEU 135 HD13 -0.02 0.00 0.06 -0.04 0.93 0.93 1axmD1 LEU 135 HD23 0.20 -0.03 -0.03 -0.04 0.89 0.99 1axmD1 PRO 136 HA -0.02 0.11 0.57 -0.51 4.44 4.60 1axmD1 PRO 136 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.23 1axmD1 PRO 136 HB3 -0.02 0.04 0.12 -0.04 2.02 2.13 1axmD1 PRO 136 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 1axmD1 PRO 136 HG3 -0.00 0.06 0.01 -0.04 2.03 2.06 1axmD1 PRO 136 HD2 -0.01 0.03 0.23 -0.04 3.68 3.88 1axmD1 PRO 136 HD3 0.01 0.38 0.34 -0.04 3.65 4.33 1axmD1 VAL 137 H -0.04 0.43 0.10 -0.55 8.24 8.19 1axmD1 VAL 137 HA -0.07 0.11 0.26 -0.75 4.13 3.68 1axmD1 VAL 137 HB -0.11 0.10 -0.14 -0.04 2.12 1.93 1axmD1 VAL 137 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.87 1axmD1 VAL 137 HG23 -0.08 -0.02 0.01 -0.04 0.95 0.82