============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 -0.163 45.211 27.028 -99.200 -91.000 PHE 5 1.000 2.299 43.970 22.328 -99.200 -91.000 TYR 19 0.840 14.144 28.404 13.378 -99.200 -91.000 TYR 65 0.840 27.494 49.281 26.230 -99.200 -91.000 HIS 68 0.900 18.989 37.961 21.707 -99.200 -91.000 TYR 80 0.840 15.355 33.731 17.939 -99.200 -91.000 TYR 82 0.840 13.870 37.798 19.989 -99.200 -91.000 PHE 99 1.000 10.440 41.239 21.339 -99.200 -91.000 PHE 142 1.000 18.292 40.834 19.167 -99.200 -91.000 PHE 143 1.000 10.267 37.092 13.720 -99.200 -91.000 TYR 149 0.840 21.053 42.736 5.361 -99.200 -91.000 HIS 153 0.900 22.204 40.396 0.477 -99.200 -91.000 TYR 156 0.840 18.046 35.153 1.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdfB1 GLY 1 HA2 0.02 -0.13 0.22 -0.51 4.01 3.61 1xdfB1 GLY 1 HA3 0.02 0.06 0.11 -0.51 4.01 3.70 1xdfB1 VAL 2 H 0.04 0.19 0.11 -0.55 8.24 8.03 1xdfB1 VAL 2 HA 0.03 0.30 1.00 -0.75 4.13 4.71 1xdfB1 VAL 2 HB -0.00 -0.05 0.09 -0.04 2.12 2.11 1xdfB1 VAL 2 HG13 -0.04 -0.03 -0.22 -0.04 0.97 0.65 1xdfB1 VAL 2 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.70 1xdfB1 PHE 3 H 0.15 0.65 0.32 -0.55 8.34 8.91 1xdfB1 PHE 3 HA 0.02 0.16 1.00 -0.75 4.62 5.05 1xdfB1 PHE 3 HB2 0.02 0.04 0.05 -0.04 3.15 3.22 1xdfB1 PHE 3 HB3 0.06 -0.08 0.19 -0.04 3.06 3.18 1xdfB1 PHE 3 HD2 0.11 -0.02 -0.03 -0.04 7.28 7.30 1xdfB1 PHE 3 HE2 -0.32 -0.03 -0.04 -0.04 7.38 6.96 1xdfB1 PHE 3 HZ -0.14 -0.03 -0.01 -0.04 7.32 7.10 1xdfB1 THR 4 H -0.38 0.22 0.16 -0.55 8.28 7.74 1xdfB1 THR 4 HA -0.24 0.43 1.12 -0.75 4.39 4.95 1xdfB1 THR 4 HB -0.19 -0.02 0.11 -0.04 4.32 4.18 1xdfB1 THR 4 HG23 -0.16 -0.00 -0.09 -0.04 1.22 0.92 1xdfB1 PHE 5 H -0.43 0.58 0.41 -0.55 8.34 8.35 1xdfB1 PHE 5 HA -0.23 0.10 0.43 -0.75 4.62 4.17 1xdfB1 PHE 5 HB2 -0.10 -0.03 0.21 -0.04 3.15 3.19 1xdfB1 PHE 5 HB3 -0.44 0.10 -0.03 -0.04 3.06 2.65 1xdfB1 PHE 5 HD2 -0.12 0.07 -0.25 -0.04 7.28 6.94 1xdfB1 PHE 5 HE2 0.11 -0.01 -0.12 -0.04 7.38 7.31 1xdfB1 PHE 5 HZ 0.07 -0.02 -0.09 -0.04 7.32 7.24 1xdfB1 GLU 6 H 0.13 0.20 0.24 -0.55 8.60 8.63 1xdfB1 GLU 6 HA -0.15 0.33 1.25 -0.75 4.29 4.97 1xdfB1 GLU 6 HB2 -0.00 -0.07 0.12 -0.04 2.09 2.09 1xdfB1 GLU 6 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 1xdfB1 GLU 6 HG2 -0.06 0.04 -0.01 -0.04 2.34 2.27 1xdfB1 GLU 6 HG3 -0.11 0.00 -0.09 -0.04 2.34 2.11 1xdfB1 ASP 7 H -0.08 0.79 0.46 -0.55 8.40 9.03 1xdfB1 ASP 7 HA 0.07 0.14 0.63 -0.75 4.63 4.71 1xdfB1 ASP 7 HB2 0.07 -0.01 -0.11 -0.04 2.71 2.61 1xdfB1 ASP 7 HB3 0.02 -0.04 0.01 -0.04 2.70 2.65 1xdfB1 GLU 8 H 0.06 0.29 0.24 -0.55 8.60 8.64 1xdfB1 GLU 8 HA 0.05 0.36 0.91 -0.75 4.29 4.86 1xdfB1 GLU 8 HB2 0.03 -0.05 -0.10 -0.04 2.09 1.93 1xdfB1 GLU 8 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 1xdfB1 GLU 8 HG2 0.05 0.05 0.05 -0.04 2.34 2.45 1xdfB1 GLU 8 HG3 0.03 0.05 0.19 -0.04 2.34 2.57 1xdfB1 SER 9 H 0.11 0.69 0.39 -0.55 8.46 9.10 1xdfB1 SER 9 HA 0.09 0.15 0.79 -0.75 4.49 4.77 1xdfB1 SER 9 HB2 0.14 0.06 0.13 -0.04 3.95 4.24 1xdfB1 SER 9 HB3 0.17 -0.00 -0.09 -0.04 3.93 3.96 1xdfB1 THR 10 H 0.07 0.21 0.22 -0.55 8.28 8.23 1xdfB1 THR 10 HA 0.06 0.28 0.92 -0.75 4.39 4.90 1xdfB1 THR 10 HB 0.04 0.05 0.16 -0.04 4.32 4.53 1xdfB1 THR 10 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.11 1xdfB1 SER 11 H 0.04 0.58 0.34 -0.55 8.46 8.87 1xdfB1 SER 11 HA 0.01 0.14 0.61 -0.75 4.49 4.50 1xdfB1 SER 11 HB2 -0.01 0.06 -0.12 -0.04 3.95 3.84 1xdfB1 SER 11 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 1xdfB1 THR 12 H 0.01 0.21 0.15 -0.55 8.28 8.11 1xdfB1 THR 12 HA 0.02 0.07 0.71 -0.75 4.39 4.44 1xdfB1 THR 12 HB 0.02 0.06 0.12 -0.04 4.32 4.48 1xdfB1 THR 12 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 1xdfB1 ILE 13 H 0.01 -0.05 -0.14 -0.55 8.25 7.51 1xdfB1 ILE 13 HA 0.06 0.17 0.56 -0.75 4.18 4.22 1xdfB1 ILE 13 HB -0.01 -0.08 -0.01 -0.04 1.89 1.75 1xdfB1 ILE 13 HG12 0.07 0.18 -0.05 -0.04 1.49 1.65 1xdfB1 ILE 13 HG13 -0.01 -0.13 0.03 -0.04 1.21 1.05 1xdfB1 ILE 13 HG23 0.09 0.04 -0.10 -0.04 0.93 0.92 1xdfB1 ILE 13 HD13 -0.22 -0.00 -0.11 -0.04 0.88 0.51 1xdfB1 ALA 14 H 0.06 0.11 0.16 -0.55 8.40 8.18 1xdfB1 ALA 14 HA 0.03 0.33 0.44 -0.75 4.34 4.38 1xdfB1 ALA 14 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1xdfB1 PRO 15 HA 0.06 0.05 0.10 -0.51 4.44 4.14 1xdfB1 PRO 15 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1xdfB1 PRO 15 HB3 0.04 0.03 -0.15 -0.04 2.02 1.91 1xdfB1 PRO 15 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 1xdfB1 PRO 15 HG3 0.04 0.13 -0.13 -0.04 2.03 2.02 1xdfB1 PRO 15 HD2 0.03 0.08 0.14 -0.04 3.68 3.88 1xdfB1 PRO 15 HD3 0.03 0.38 -0.01 -0.04 3.65 4.01 1xdfB1 ALA 16 H 0.04 0.18 -0.08 -0.55 8.40 7.98 1xdfB1 ALA 16 HA 0.07 0.07 0.36 -0.75 4.34 4.09 1xdfB1 ALA 16 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1xdfB1 ARG 17 H 0.07 0.20 -0.28 -0.55 8.46 7.90 1xdfB1 ARG 17 HA 0.08 0.06 0.35 -0.75 4.34 4.08 1xdfB1 ARG 17 HB2 0.11 0.08 0.07 -0.04 1.90 2.11 1xdfB1 ARG 17 HB3 0.22 0.03 -0.07 -0.04 1.80 1.94 1xdfB1 ARG 17 HG2 0.05 -0.04 -0.04 -0.04 1.67 1.60 1xdfB1 ARG 17 HG3 0.05 -0.01 0.01 -0.04 1.67 1.69 1xdfB1 ARG 17 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1xdfB1 ARG 17 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1xdfB1 LEU 18 H 0.06 0.52 -0.17 -0.55 8.37 8.23 1xdfB1 LEU 18 HA -0.06 0.04 0.37 -0.75 4.35 3.94 1xdfB1 LEU 18 HB2 -0.01 0.01 -0.11 -0.04 1.64 1.48 1xdfB1 LEU 18 HB3 0.03 0.09 -0.05 -0.04 1.64 1.68 1xdfB1 LEU 18 HG -0.10 0.01 -0.27 -0.04 1.64 1.24 1xdfB1 LEU 18 HD13 -0.18 -0.02 -0.04 -0.04 0.93 0.65 1xdfB1 LEU 18 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.59 1xdfB1 TYR 19 H 0.17 0.61 -0.22 -0.55 8.29 8.30 1xdfB1 TYR 19 HA -0.00 0.01 0.19 -0.75 4.56 4.01 1xdfB1 TYR 19 HB2 0.04 0.07 0.05 -0.04 3.06 3.18 1xdfB1 TYR 19 HB3 0.01 0.09 0.08 -0.04 2.98 3.13 1xdfB1 TYR 19 HD2 0.06 0.05 -0.16 -0.04 7.15 7.07 1xdfB1 TYR 19 HE2 0.09 0.00 -0.38 -0.04 6.85 6.51 1xdfB1 LYS 20 H 0.10 0.47 -0.23 -0.55 8.42 8.19 1xdfB1 LYS 20 HA -0.06 -0.02 0.38 -0.75 4.32 3.87 1xdfB1 LYS 20 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 1xdfB1 LYS 20 HB3 0.04 0.18 0.13 -0.04 1.79 2.10 1xdfB1 LYS 20 HG2 -0.01 -0.03 -0.32 -0.04 1.46 1.07 1xdfB1 LYS 20 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 1xdfB1 LYS 20 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1xdfB1 LYS 20 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1xdfB1 LYS 20 HE2 0.02 0.01 -0.09 -0.04 2.99 2.88 1xdfB1 LYS 20 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 1xdfB1 ALA 21 H -0.04 0.49 -0.22 -0.55 8.40 8.08 1xdfB1 ALA 21 HA -0.07 -0.05 0.47 -0.75 4.34 3.94 1xdfB1 ALA 21 HB3 -0.09 0.05 0.03 -0.04 1.41 1.35 1xdfB1 LEU 22 H -0.18 0.46 -0.19 -0.55 8.37 7.92 1xdfB1 LEU 22 HA -0.17 0.03 0.32 -0.75 4.35 3.78 1xdfB1 LEU 22 HB2 -0.35 0.07 0.05 -0.04 1.64 1.37 1xdfB1 LEU 22 HB3 -0.13 0.02 -0.02 -0.04 1.64 1.47 1xdfB1 LEU 22 HG -0.15 0.26 -0.09 -0.04 1.64 1.62 1xdfB1 LEU 22 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.79 1xdfB1 LEU 22 HD23 -0.22 -0.00 -0.05 -0.04 0.89 0.58 1xdfB1 VAL 23 H -0.42 0.35 -0.16 -0.55 8.24 7.46 1xdfB1 VAL 23 HA -0.51 0.23 0.95 -0.75 4.13 4.05 1xdfB1 VAL 23 HB -0.36 -0.01 0.06 -0.04 2.12 1.76 1xdfB1 VAL 23 HG13 -1.02 0.01 -0.13 -0.04 0.97 -0.20 1xdfB1 VAL 23 HG23 -0.42 0.03 -0.15 -0.04 0.95 0.37 1xdfB1 LYS 24 H -0.20 0.55 0.15 -0.55 8.42 8.37 1xdfB1 LYS 24 HA -0.09 0.21 1.02 -0.75 4.32 4.70 1xdfB1 LYS 24 HB2 -0.07 -0.07 0.07 -0.04 1.87 1.77 1xdfB1 LYS 24 HB3 -0.07 0.12 0.18 -0.04 1.79 1.99 1xdfB1 LYS 24 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.36 1xdfB1 LYS 24 HG3 -0.03 -0.01 0.08 -0.04 1.46 1.45 1xdfB1 LYS 24 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 1xdfB1 LYS 24 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 1xdfB1 LYS 24 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1xdfB1 LYS 24 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1xdfB1 ASP 25 H -0.11 0.34 0.13 -0.55 8.40 8.21 1xdfB1 ASP 25 HA -0.05 0.17 0.59 -0.75 4.63 4.59 1xdfB1 ASP 25 HB2 -0.05 0.04 0.10 -0.04 2.71 2.76 1xdfB1 ASP 25 HB3 -0.03 -0.04 0.12 -0.04 2.70 2.71 1xdfB1 ALA 26 H -0.12 0.15 -0.37 -0.55 8.40 7.51 1xdfB1 ALA 26 HA -0.11 0.05 0.33 -0.75 4.34 3.85 1xdfB1 ALA 26 HB3 -0.10 0.09 -0.01 -0.04 1.41 1.35 1xdfB1 ASP 27 H -0.07 0.18 -0.28 -0.55 8.40 7.68 1xdfB1 ASP 27 HA -0.07 0.06 0.19 -0.75 4.63 4.06 1xdfB1 ASP 27 HB2 -0.04 0.02 0.01 -0.04 2.71 2.65 1xdfB1 ASP 27 HB3 -0.04 0.04 -0.02 -0.04 2.70 2.64 1xdfB1 ALA 28 H -0.06 0.13 -0.31 -0.55 8.40 7.61 1xdfB1 ALA 28 HA -0.05 0.10 0.53 -0.75 4.34 4.16 1xdfB1 ALA 28 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1xdfB1 ILE 29 H -0.10 0.29 -0.20 -0.55 8.25 7.69 1xdfB1 ILE 29 HA -0.18 0.08 0.46 -0.75 4.18 3.78 1xdfB1 ILE 29 HB -0.12 0.06 0.05 -0.04 1.89 1.84 1xdfB1 ILE 29 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.40 1xdfB1 ILE 29 HG13 -0.04 -0.00 -0.08 -0.04 1.21 1.05 1xdfB1 ILE 29 HG23 -0.20 -0.02 -0.17 -0.04 0.93 0.50 1xdfB1 ILE 29 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1xdfB1 ILE 30 H -0.16 0.66 -0.02 -0.55 8.25 8.18 1xdfB1 ILE 30 HA -0.24 -0.03 0.11 -0.75 4.18 3.26 1xdfB1 ILE 30 HB -0.19 0.11 0.03 -0.04 1.89 1.80 1xdfB1 ILE 30 HG12 -0.34 0.15 -0.06 -0.04 1.49 1.19 1xdfB1 ILE 30 HG13 -0.20 -0.01 0.05 -0.04 1.21 1.01 1xdfB1 ILE 30 HG23 -0.33 -0.02 -0.21 -0.04 0.93 0.33 1xdfB1 ILE 30 HD13 -0.31 -0.03 -0.17 -0.04 0.88 0.32 1xdfB1 PRO 31 HA -0.12 0.22 0.54 -0.51 4.44 4.56 1xdfB1 PRO 31 HB2 -0.08 0.01 -0.13 -0.04 2.28 2.04 1xdfB1 PRO 31 HB3 -0.07 0.12 -0.22 -0.04 2.02 1.81 1xdfB1 PRO 31 HG2 -0.07 0.06 -0.02 -0.04 2.03 1.96 1xdfB1 PRO 31 HG3 -0.08 -0.12 -0.17 -0.04 2.03 1.62 1xdfB1 PRO 31 HD2 -0.13 0.23 -0.48 -0.04 3.68 3.25 1xdfB1 PRO 31 HD3 -0.13 0.05 -0.09 -0.04 3.65 3.44 1xdfB1 LYS 32 H -0.22 0.31 -0.23 -0.55 8.42 7.73 1xdfB1 LYS 32 HA -0.13 0.11 0.70 -0.75 4.32 4.24 1xdfB1 LYS 32 HB2 -0.60 0.05 0.01 -0.04 1.87 1.29 1xdfB1 LYS 32 HB3 -0.12 -0.09 0.10 -0.04 1.79 1.64 1xdfB1 LYS 32 HG2 -0.08 -0.03 -0.02 -0.04 1.46 1.30 1xdfB1 LYS 32 HG3 -0.14 0.26 0.11 -0.04 1.46 1.65 1xdfB1 LYS 32 HD2 0.07 -0.05 0.02 -0.04 1.69 1.68 1xdfB1 LYS 32 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1xdfB1 LYS 32 HE2 0.01 0.10 -0.03 -0.04 2.99 3.03 1xdfB1 LYS 32 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 1xdfB1 ALA 33 H -0.32 0.29 -0.37 -0.55 8.40 7.46 1xdfB1 ALA 33 HA -0.26 0.10 0.61 -0.75 4.34 4.05 1xdfB1 ALA 33 HB3 -0.30 0.00 -0.14 -0.04 1.41 0.94 1xdfB1 VAL 34 H -0.16 0.47 -0.18 -0.55 8.24 7.83 1xdfB1 VAL 34 HA -0.07 0.09 0.82 -0.75 4.13 4.22 1xdfB1 VAL 34 HB -0.13 0.08 0.19 -0.04 2.12 2.22 1xdfB1 VAL 34 HG13 -0.07 -0.06 -0.03 -0.04 0.97 0.77 1xdfB1 VAL 34 HG23 -0.15 0.00 -0.11 -0.04 0.95 0.65 1xdfB1 GLU 35 H -0.04 0.17 -0.15 -0.55 8.60 8.03 1xdfB1 GLU 35 HA -0.04 0.14 0.40 -0.75 4.29 4.04 1xdfB1 GLU 35 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.04 1xdfB1 GLU 35 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 1xdfB1 GLU 35 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1xdfB1 GLU 35 HG3 -0.01 0.09 0.05 -0.04 2.34 2.42 1xdfB1 ALA 36 H -0.04 -0.03 -0.23 -0.55 8.40 7.56 1xdfB1 ALA 36 HA -0.04 0.14 0.29 -0.75 4.34 3.98 1xdfB1 ALA 36 HB3 -0.03 -0.05 -0.02 -0.04 1.41 1.26 1xdfB1 ILE 37 H -0.07 0.27 -0.23 -0.55 8.25 7.66 1xdfB1 ILE 37 HA -0.06 -0.04 0.88 -0.75 4.18 4.22 1xdfB1 ILE 37 HB -0.12 0.16 0.09 -0.04 1.89 1.99 1xdfB1 ILE 37 HG12 -0.07 -0.03 -0.09 -0.04 1.49 1.25 1xdfB1 ILE 37 HG13 -0.08 -0.13 -0.07 -0.04 1.21 0.89 1xdfB1 ILE 37 HG23 -0.08 -0.02 -0.22 -0.04 0.93 0.57 1xdfB1 ILE 37 HD13 -0.20 -0.01 -0.05 -0.04 0.88 0.58 1xdfB1 GLN 38 H -0.05 0.44 0.51 -0.55 8.47 8.83 1xdfB1 GLN 38 HA -0.04 0.16 0.62 -0.75 4.36 4.35 1xdfB1 GLN 38 HB2 -0.03 0.02 0.09 -0.04 2.15 2.20 1xdfB1 GLN 38 HB3 -0.02 -0.07 0.01 -0.04 2.02 1.90 1xdfB1 GLN 38 HG2 -0.05 -0.03 0.05 -0.04 2.40 2.33 1xdfB1 GLN 38 HG3 -0.03 -0.09 -0.06 -0.04 2.39 2.17 1xdfB1 GLN 38 HE21 -0.03 0.08 -0.09 -0.04 6.97 6.88 1xdfB1 GLN 38 HE22 -0.04 0.31 -0.07 -0.04 7.69 7.85 1xdfB1 SER 39 H -0.02 0.34 0.31 -0.55 8.46 8.55 1xdfB1 SER 39 HA -0.03 0.15 0.56 -0.75 4.49 4.43 1xdfB1 SER 39 HB2 0.00 0.01 0.11 -0.04 3.95 4.02 1xdfB1 SER 39 HB3 -0.01 0.14 -0.27 -0.04 3.93 3.76 1xdfB1 ILE 40 H -0.01 0.29 0.20 -0.55 8.25 8.19 1xdfB1 ILE 40 HA 0.03 0.24 0.97 -0.75 4.18 4.67 1xdfB1 ILE 40 HB -0.02 0.00 0.09 -0.04 1.89 1.93 1xdfB1 ILE 40 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 1xdfB1 ILE 40 HG13 -0.04 -0.11 -0.51 -0.04 1.21 0.51 1xdfB1 ILE 40 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 1xdfB1 ILE 40 HD13 -0.08 0.04 -0.03 -0.04 0.88 0.77 1xdfB1 GLU 41 H 0.04 0.61 0.30 -0.55 8.60 9.01 1xdfB1 GLU 41 HA 0.01 0.15 0.70 -0.75 4.29 4.40 1xdfB1 GLU 41 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 1xdfB1 GLU 41 HB3 0.02 0.03 -0.11 -0.04 1.99 1.89 1xdfB1 GLU 41 HG2 0.04 0.01 -0.03 -0.04 2.34 2.32 1xdfB1 GLU 41 HG3 0.03 -0.09 -0.10 -0.04 2.34 2.14 1xdfB1 THR 42 H 0.01 0.16 0.13 -0.55 8.28 8.04 1xdfB1 THR 42 HA 0.03 0.14 0.85 -0.75 4.39 4.65 1xdfB1 THR 42 HB 0.01 -0.00 0.13 -0.04 4.32 4.42 1xdfB1 THR 42 HG23 0.02 0.03 -0.19 -0.04 1.22 1.04 1xdfB1 VAL 43 H 0.03 0.61 0.43 -0.55 8.24 8.76 1xdfB1 VAL 43 HA 0.01 0.14 0.77 -0.75 4.13 4.29 1xdfB1 VAL 43 HB 0.02 0.01 0.00 -0.04 2.12 2.11 1xdfB1 VAL 43 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.96 1xdfB1 VAL 43 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 1xdfB1 GLU 44 H 0.02 0.30 0.21 -0.55 8.60 8.58 1xdfB1 GLU 44 HA 0.01 0.09 0.68 -0.75 4.29 4.31 1xdfB1 GLU 44 HB2 0.01 0.13 -0.09 -0.04 2.09 2.10 1xdfB1 GLU 44 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 1xdfB1 GLU 44 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1xdfB1 GLU 44 HG3 0.02 0.03 -0.26 -0.04 2.34 2.08 1xdfB1 GLY 45 H 0.01 0.14 0.11 -0.55 8.43 8.15 1xdfB1 GLY 45 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 1xdfB1 GLY 45 HA3 0.02 0.13 0.63 -0.51 4.01 4.29 1xdfB1 ASN 46 H 0.02 0.09 0.17 -0.55 8.53 8.26 1xdfB1 ASN 46 HA 0.01 0.23 0.59 -0.75 4.76 4.83 1xdfB1 ASN 46 HB2 0.01 -0.04 0.06 -0.04 2.88 2.88 1xdfB1 ASN 46 HB3 0.01 0.06 0.11 -0.04 2.79 2.93 1xdfB1 ASN 46 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1xdfB1 ASN 46 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1xdfB1 GLY 47 H 0.03 -0.00 0.07 -0.55 8.43 7.98 1xdfB1 GLY 47 HA2 0.03 0.03 0.21 -0.51 4.01 3.76 1xdfB1 GLY 47 HA3 0.01 0.22 0.72 -0.51 4.01 4.45 1xdfB1 GLY 48 H 0.03 -0.12 0.00 -0.55 8.43 7.80 1xdfB1 GLY 48 HA2 0.05 0.23 0.83 -0.51 4.01 4.61 1xdfB1 GLY 48 HA3 0.04 0.04 0.38 -0.51 4.01 3.96 1xdfB1 PRO 49 HA 0.06 0.16 0.28 -0.51 4.44 4.42 1xdfB1 PRO 49 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 1xdfB1 PRO 49 HB3 0.04 0.26 -0.05 -0.04 2.02 2.22 1xdfB1 PRO 49 HG2 0.04 0.05 0.11 -0.04 2.03 2.19 1xdfB1 PRO 49 HG3 0.07 -0.11 0.03 -0.04 2.03 1.98 1xdfB1 PRO 49 HD2 0.04 0.09 0.22 -0.04 3.68 3.98 1xdfB1 PRO 49 HD3 0.06 0.14 0.17 -0.04 3.65 3.98 1xdfB1 GLY 50 H 0.02 0.68 0.30 -0.55 8.43 8.88 1xdfB1 GLY 50 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1xdfB1 GLY 50 HA3 0.02 0.10 0.81 -0.51 4.01 4.43 1xdfB1 THR 51 H 0.05 0.38 -0.01 -0.55 8.28 8.15 1xdfB1 THR 51 HA 0.04 0.20 0.44 -0.75 4.39 4.31 1xdfB1 THR 51 HB 0.08 -0.01 0.09 -0.04 4.32 4.43 1xdfB1 THR 51 HG23 0.05 0.03 -0.17 -0.04 1.22 1.09 1xdfB1 ILE 52 H 0.04 0.47 0.43 -0.55 8.25 8.64 1xdfB1 ILE 52 HA 0.07 0.35 1.08 -0.75 4.18 4.92 1xdfB1 ILE 52 HB 0.03 -0.13 0.19 -0.04 1.89 1.94 1xdfB1 ILE 52 HG12 0.02 0.16 0.02 -0.04 1.49 1.65 1xdfB1 ILE 52 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.12 1xdfB1 ILE 52 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1xdfB1 ILE 52 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.74 1xdfB1 LYS 53 H 0.14 0.77 0.40 -0.55 8.42 9.18 1xdfB1 LYS 53 HA 0.06 0.17 1.05 -0.75 4.32 4.84 1xdfB1 LYS 53 HB2 0.10 -0.03 0.08 -0.04 1.87 1.98 1xdfB1 LYS 53 HB3 0.06 0.03 -0.08 -0.04 1.79 1.76 1xdfB1 LYS 53 HG2 0.04 -0.01 -0.21 -0.04 1.46 1.24 1xdfB1 LYS 53 HG3 0.08 -0.04 -0.37 -0.04 1.46 1.09 1xdfB1 LYS 53 HD2 -0.11 0.00 -0.14 -0.04 1.69 1.40 1xdfB1 LYS 53 HD3 -0.02 -0.00 -0.17 -0.04 1.68 1.45 1xdfB1 LYS 53 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.81 1xdfB1 LYS 53 HE3 0.03 -0.01 -0.15 -0.04 2.99 2.82 1xdfB1 LYS 54 H 0.06 0.55 0.33 -0.55 8.42 8.81 1xdfB1 LYS 54 HA 0.11 0.23 1.01 -0.75 4.32 4.92 1xdfB1 LYS 54 HB2 0.04 -0.03 0.07 -0.04 1.87 1.91 1xdfB1 LYS 54 HB3 0.06 -0.03 0.15 -0.04 1.79 1.93 1xdfB1 LYS 54 HG2 0.21 0.18 -0.15 -0.04 1.46 1.66 1xdfB1 LYS 54 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.37 1xdfB1 LYS 54 HD2 0.22 -0.02 -0.26 -0.04 1.69 1.59 1xdfB1 LYS 54 HD3 -0.11 -0.01 -0.11 -0.04 1.68 1.40 1xdfB1 LYS 54 HE2 -0.06 0.00 -0.05 -0.04 2.99 2.84 1xdfB1 LYS 54 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.89 1xdfB1 LEU 55 H 0.15 0.65 0.37 -0.55 8.37 8.99 1xdfB1 LEU 55 HA 0.07 0.25 1.05 -0.75 4.35 4.97 1xdfB1 LEU 55 HB2 0.11 -0.10 0.14 -0.04 1.64 1.75 1xdfB1 LEU 55 HB3 0.03 0.07 0.03 -0.04 1.64 1.73 1xdfB1 LEU 55 HG 0.23 -0.02 -0.05 -0.04 1.64 1.75 1xdfB1 LEU 55 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 1xdfB1 LEU 55 HD23 0.25 0.02 -0.22 -0.04 0.89 0.89 1xdfB1 THR 56 H 0.05 0.61 0.34 -0.55 8.28 8.72 1xdfB1 THR 56 HA -0.06 0.22 1.03 -0.75 4.39 4.82 1xdfB1 THR 56 HB 0.03 -0.06 0.15 -0.04 4.32 4.40 1xdfB1 THR 56 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.09 1xdfB1 LEU 57 H -0.22 0.67 0.38 -0.55 8.37 8.65 1xdfB1 LEU 57 HA -0.07 0.25 1.04 -0.75 4.35 4.83 1xdfB1 LEU 57 HB2 -0.09 0.06 -0.05 -0.04 1.64 1.51 1xdfB1 LEU 57 HB3 -0.06 -0.07 -0.19 -0.04 1.64 1.28 1xdfB1 LEU 57 HG -0.05 0.07 -0.29 -0.04 1.64 1.33 1xdfB1 LEU 57 HD13 -0.01 -0.03 -0.43 -0.04 0.93 0.42 1xdfB1 LEU 57 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.63 1xdfB1 ILE 58 H -0.06 0.70 0.30 -0.55 8.25 8.64 1xdfB1 ILE 58 HA -0.07 0.28 0.87 -0.75 4.18 4.51 1xdfB1 ILE 58 HB -0.04 0.07 0.16 -0.04 1.89 2.05 1xdfB1 ILE 58 HG12 -0.07 0.02 -0.46 -0.04 1.49 0.93 1xdfB1 ILE 58 HG13 -0.04 0.03 -0.08 -0.04 1.21 1.08 1xdfB1 ILE 58 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1xdfB1 ILE 58 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 1xdfB1 GLU 59 H -0.04 0.13 0.09 -0.55 8.60 8.23 1xdfB1 GLU 59 HA -0.02 0.28 0.96 -0.75 4.29 4.75 1xdfB1 GLU 59 HB2 -0.01 0.01 0.04 -0.04 2.09 2.08 1xdfB1 GLU 59 HB3 -0.02 0.05 0.04 -0.04 1.99 2.03 1xdfB1 GLU 59 HG2 -0.03 -0.02 -0.34 -0.04 2.34 1.91 1xdfB1 GLU 59 HG3 -0.03 -0.05 -0.00 -0.04 2.34 2.22 1xdfB1 GLY 60 H -0.02 0.13 0.09 -0.55 8.43 8.09 1xdfB1 GLY 60 HA2 -0.01 0.16 0.38 -0.51 4.01 4.03 1xdfB1 GLY 60 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1xdfB1 GLY 61 H -0.02 0.15 -0.57 -0.55 8.43 7.45 1xdfB1 GLY 61 HA2 -0.01 0.05 0.23 -0.51 4.01 3.76 1xdfB1 GLY 61 HA3 -0.01 0.15 0.67 -0.51 4.01 4.31 1xdfB1 GLU 62 H -0.03 0.08 0.03 -0.55 8.60 8.14 1xdfB1 GLU 62 HA -0.02 0.13 0.53 -0.75 4.29 4.18 1xdfB1 GLU 62 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1xdfB1 GLU 62 HB3 -0.01 0.19 -0.39 -0.04 1.99 1.74 1xdfB1 GLU 62 HG2 -0.02 -0.13 -0.37 -0.04 2.34 1.78 1xdfB1 GLU 62 HG3 -0.04 -0.00 -0.60 -0.04 2.34 1.66 1xdfB1 THR 63 H -0.04 0.19 0.15 -0.55 8.28 8.03 1xdfB1 THR 63 HA -0.15 0.39 0.96 -0.75 4.39 4.83 1xdfB1 THR 63 HB -0.07 -0.03 0.17 -0.04 4.32 4.35 1xdfB1 THR 63 HG23 -0.26 0.02 -0.02 -0.04 1.22 0.92 1xdfB1 LYS 64 H -0.24 0.50 0.32 -0.55 8.42 8.45 1xdfB1 LYS 64 HA -0.18 0.15 0.84 -0.75 4.32 4.38 1xdfB1 LYS 64 HB2 -0.09 -0.05 0.00 -0.04 1.87 1.70 1xdfB1 LYS 64 HB3 -0.03 0.09 0.07 -0.04 1.79 1.88 1xdfB1 LYS 64 HG2 -0.01 0.05 -0.00 -0.04 1.46 1.46 1xdfB1 LYS 64 HG3 -0.04 -0.07 -0.33 -0.04 1.46 0.98 1xdfB1 LYS 64 HD2 -0.01 -0.11 -0.08 -0.04 1.69 1.45 1xdfB1 LYS 64 HD3 0.00 0.07 -0.04 -0.04 1.68 1.67 1xdfB1 LYS 64 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 1xdfB1 LYS 64 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1xdfB1 TYR 65 H 0.09 0.17 0.21 -0.55 8.29 8.21 1xdfB1 TYR 65 HA 0.03 0.40 1.03 -0.75 4.56 5.28 1xdfB1 TYR 65 HB2 0.03 -0.06 -0.00 -0.04 3.06 2.98 1xdfB1 TYR 65 HB3 0.04 0.06 0.04 -0.04 2.98 3.07 1xdfB1 TYR 65 HD2 0.02 0.05 -0.06 -0.04 7.15 7.12 1xdfB1 TYR 65 HE2 0.01 0.01 -0.08 -0.04 6.85 6.75 1xdfB1 VAL 66 H 0.18 0.50 0.34 -0.55 8.24 8.71 1xdfB1 VAL 66 HA 0.13 0.36 0.66 -0.75 4.13 4.54 1xdfB1 VAL 66 HB 0.16 -0.08 0.09 -0.04 2.12 2.26 1xdfB1 VAL 66 HG13 0.24 0.01 -0.14 -0.04 0.97 1.04 1xdfB1 VAL 66 HG23 0.10 0.00 -0.13 -0.04 0.95 0.88 1xdfB1 LEU 67 H 0.11 0.43 0.25 -0.55 8.37 8.61 1xdfB1 LEU 67 HA 0.12 0.28 1.24 -0.75 4.35 5.23 1xdfB1 LEU 67 HB2 0.06 0.09 0.25 -0.04 1.64 2.00 1xdfB1 LEU 67 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.58 1xdfB1 LEU 67 HG 0.06 -0.04 -0.09 -0.04 1.64 1.52 1xdfB1 LEU 67 HD13 0.02 0.00 -0.06 -0.04 0.93 0.86 1xdfB1 LEU 67 HD23 0.04 0.01 -0.05 -0.04 0.89 0.86 1xdfB1 HIS 68 H 0.17 0.76 0.44 -0.55 8.41 9.23 1xdfB1 HIS 68 HA -0.08 0.30 0.90 -0.75 4.63 4.99 1xdfB1 HIS 68 HB2 -0.16 -0.01 -0.02 -0.04 3.26 3.04 1xdfB1 HIS 68 HB3 -0.01 -0.04 0.14 -0.04 3.20 3.26 1xdfB1 HIS 68 HD2 -0.06 -0.09 -0.42 -0.04 6.97 6.36 1xdfB1 HIS 68 HE1 -0.70 0.01 -0.07 -0.04 7.75 6.95 1xdfB1 LYS 69 H -0.34 0.61 0.39 -0.55 8.42 8.52 1xdfB1 LYS 69 HA -0.02 0.43 1.02 -0.75 4.32 4.99 1xdfB1 LYS 69 HB2 -0.04 -0.01 -0.03 -0.04 1.87 1.75 1xdfB1 LYS 69 HB3 -0.11 -0.12 0.07 -0.04 1.79 1.60 1xdfB1 LYS 69 HG2 -0.04 0.02 -0.50 -0.04 1.46 0.90 1xdfB1 LYS 69 HG3 -0.01 0.11 -0.19 -0.04 1.46 1.33 1xdfB1 LYS 69 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.51 1xdfB1 LYS 69 HD3 -0.05 -0.08 -0.15 -0.04 1.68 1.36 1xdfB1 LYS 69 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1xdfB1 LYS 69 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.96 1xdfB1 ILE 70 H 0.05 0.59 0.20 -0.55 8.25 8.53 1xdfB1 ILE 70 HA 0.07 0.12 0.92 -0.75 4.18 4.54 1xdfB1 ILE 70 HB 0.10 -0.04 0.07 -0.04 1.89 1.98 1xdfB1 ILE 70 HG12 0.41 0.03 -0.03 -0.04 1.49 1.86 1xdfB1 ILE 70 HG13 0.27 0.01 -0.04 -0.04 1.21 1.40 1xdfB1 ILE 70 HG23 0.18 0.00 -0.29 -0.04 0.93 0.78 1xdfB1 ILE 70 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.82 1xdfB1 GLU 71 H 0.01 0.61 0.40 -0.55 8.60 9.07 1xdfB1 GLU 71 HA -0.01 0.09 0.68 -0.75 4.29 4.29 1xdfB1 GLU 71 HB2 -0.05 -0.02 -0.16 -0.04 2.09 1.82 1xdfB1 GLU 71 HB3 -0.04 -0.01 -0.06 -0.04 1.99 1.83 1xdfB1 GLU 71 HG2 -0.09 0.03 -0.20 -0.04 2.34 2.04 1xdfB1 GLU 71 HG3 -0.11 0.01 -0.28 -0.04 2.34 1.91 1xdfB1 ALA 72 H 0.08 0.53 0.35 -0.55 8.40 8.81 1xdfB1 ALA 72 HA 0.07 0.12 0.63 -0.75 4.34 4.41 1xdfB1 ALA 72 HB3 0.05 0.01 -0.06 -0.04 1.41 1.36 1xdfB1 VAL 73 H 0.10 0.27 0.15 -0.55 8.24 8.22 1xdfB1 VAL 73 HA 0.26 0.32 0.88 -0.75 4.13 4.83 1xdfB1 VAL 73 HB 0.10 -0.04 0.16 -0.04 2.12 2.30 1xdfB1 VAL 73 HG13 0.13 -0.01 -0.11 -0.04 0.97 0.94 1xdfB1 VAL 73 HG23 0.15 0.02 -0.07 -0.04 0.95 1.01 1xdfB1 ASP 74 H 0.22 0.68 0.11 -0.55 8.40 8.86 1xdfB1 ASP 74 HA 0.07 0.13 0.84 -0.75 4.63 4.92 1xdfB1 ASP 74 HB2 0.06 0.09 -0.13 -0.04 2.71 2.69 1xdfB1 ASP 74 HB3 0.06 0.02 0.10 -0.04 2.70 2.84 1xdfB1 GLU 75 H 0.07 0.24 0.11 -0.55 8.60 8.48 1xdfB1 GLU 75 HA -0.25 0.07 0.32 -0.75 4.29 3.68 1xdfB1 GLU 75 HB2 0.18 0.05 0.09 -0.04 2.09 2.36 1xdfB1 GLU 75 HB3 0.05 0.00 0.10 -0.04 1.99 2.10 1xdfB1 GLU 75 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 1xdfB1 GLU 75 HG3 0.09 -0.00 0.03 -0.04 2.34 2.41 1xdfB1 ALA 76 H -0.01 0.06 -0.08 -0.55 8.40 7.83 1xdfB1 ALA 76 HA -0.04 0.10 0.48 -0.75 4.34 4.13 1xdfB1 ALA 76 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1xdfB1 ASN 77 H -0.05 0.18 -0.39 -0.55 8.53 7.72 1xdfB1 ASN 77 HA -0.05 0.21 0.84 -0.75 4.76 5.01 1xdfB1 ASN 77 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.85 1xdfB1 ASN 77 HB3 -0.01 0.02 0.13 -0.04 2.79 2.89 1xdfB1 ASN 77 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.92 1xdfB1 ASN 77 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.59 1xdfB1 LEU 78 H -0.27 0.44 -0.17 -0.55 8.37 7.82 1xdfB1 LEU 78 HA -1.11 -0.03 0.31 -0.75 4.35 2.76 1xdfB1 LEU 78 HB2 -0.10 0.25 0.15 -0.04 1.64 1.90 1xdfB1 LEU 78 HB3 -0.20 -0.11 0.19 -0.04 1.64 1.48 1xdfB1 LEU 78 HG -0.17 0.06 -0.14 -0.04 1.64 1.35 1xdfB1 LEU 78 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.72 1xdfB1 LEU 78 HD23 -0.37 0.01 0.02 -0.04 0.89 0.50 1xdfB1 ARG 79 H -0.06 0.32 -0.09 -0.55 8.46 8.08 1xdfB1 ARG 79 HA 0.16 0.36 0.85 -0.75 4.34 4.96 1xdfB1 ARG 79 HB2 0.05 0.07 -0.07 -0.04 1.90 1.91 1xdfB1 ARG 79 HB3 0.08 -0.13 0.05 -0.04 1.80 1.76 1xdfB1 ARG 79 HG2 0.12 -0.14 -0.42 -0.04 1.67 1.18 1xdfB1 ARG 79 HG3 0.11 0.19 -0.08 -0.04 1.67 1.85 1xdfB1 ARG 79 HD2 0.04 -0.06 -0.12 -0.04 3.22 3.04 1xdfB1 ARG 79 HD3 0.03 -0.04 -0.14 -0.04 3.22 3.03 1xdfB1 TYR 80 H 0.31 0.77 0.29 -0.55 8.29 9.10 1xdfB1 TYR 80 HA 0.19 0.24 0.95 -0.75 4.56 5.18 1xdfB1 TYR 80 HB2 0.24 -0.02 -0.19 -0.04 3.06 3.06 1xdfB1 TYR 80 HB3 0.32 -0.03 0.04 -0.04 2.98 3.27 1xdfB1 TYR 80 HD2 0.24 0.02 0.03 -0.04 7.15 7.39 1xdfB1 TYR 80 HE2 0.06 0.10 -0.01 -0.04 6.85 6.95 1xdfB1 ASN 81 H 0.15 0.66 0.42 -0.55 8.53 9.21 1xdfB1 ASN 81 HA -0.18 0.26 1.22 -0.75 4.76 5.30 1xdfB1 ASN 81 HB2 -0.02 -0.14 0.13 -0.04 2.88 2.81 1xdfB1 ASN 81 HB3 -0.11 0.06 0.07 -0.04 2.79 2.77 1xdfB1 ASN 81 HD21 -0.02 0.02 -0.08 -0.04 7.03 6.91 1xdfB1 ASN 81 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.60 1xdfB1 TYR 82 H -0.50 0.70 0.51 -0.55 8.29 8.44 1xdfB1 TYR 82 HA -0.25 0.02 1.03 -0.75 4.56 4.60 1xdfB1 TYR 82 HB2 -0.69 0.11 0.19 -0.04 3.06 2.62 1xdfB1 TYR 82 HB3 -0.43 -0.00 -0.07 -0.04 2.98 2.43 1xdfB1 TYR 82 HD2 -0.88 0.01 -0.23 -0.04 7.15 6.01 1xdfB1 TYR 82 HE2 -0.27 -0.00 -0.07 -0.04 6.85 6.46 1xdfB1 SER 83 H -0.25 0.66 0.47 -0.55 8.46 8.79 1xdfB1 SER 83 HA -0.06 0.24 1.04 -0.75 4.49 4.96 1xdfB1 SER 83 HB2 -0.08 0.07 0.01 -0.04 3.95 3.91 1xdfB1 SER 83 HB3 -0.13 -0.05 -0.16 -0.04 3.93 3.55 1xdfB1 ILE 84 H 0.06 0.74 0.44 -0.55 8.25 8.93 1xdfB1 ILE 84 HA 0.03 0.32 0.94 -0.75 4.18 4.71 1xdfB1 ILE 84 HB 0.14 -0.11 0.17 -0.04 1.89 2.05 1xdfB1 ILE 84 HG12 0.19 0.04 -0.05 -0.04 1.49 1.63 1xdfB1 ILE 84 HG13 0.24 -0.06 -0.15 -0.04 1.21 1.21 1xdfB1 ILE 84 HG23 0.12 0.00 -0.08 -0.04 0.93 0.93 1xdfB1 ILE 84 HD13 0.28 0.04 -0.31 -0.04 0.88 0.85 1xdfB1 VAL 85 H 0.03 0.58 0.30 -0.55 8.24 8.60 1xdfB1 VAL 85 HA 0.00 0.19 0.86 -0.75 4.13 4.44 1xdfB1 VAL 85 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1xdfB1 VAL 85 HG13 -0.04 -0.00 -0.25 -0.04 0.97 0.64 1xdfB1 VAL 85 HG23 0.01 0.04 -0.17 -0.04 0.95 0.79 1xdfB1 GLY 86 H 0.01 0.19 0.24 -0.55 8.43 8.32 1xdfB1 GLY 86 HA2 0.01 0.03 0.37 -0.51 4.01 3.92 1xdfB1 GLY 86 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 1xdfB1 GLY 87 H 0.02 0.53 -0.09 -0.55 8.43 8.34 1xdfB1 GLY 87 HA2 0.03 0.14 0.22 -0.51 4.01 3.89 1xdfB1 GLY 87 HA3 0.03 0.04 0.47 -0.51 4.01 4.04 1xdfB1 VAL 88 H 0.05 0.50 -0.29 -0.55 8.24 7.94 1xdfB1 VAL 88 HA 0.06 0.03 0.40 -0.75 4.13 3.87 1xdfB1 VAL 88 HB 0.06 0.04 0.20 -0.04 2.12 2.38 1xdfB1 VAL 88 HG13 0.10 -0.03 -0.29 -0.04 0.97 0.71 1xdfB1 VAL 88 HG23 0.03 0.03 -0.03 -0.04 0.95 0.95 1xdfB1 GLY 89 H 0.08 0.15 0.29 -0.55 8.43 8.40 1xdfB1 GLY 89 HA2 0.07 -0.03 0.43 -0.51 4.01 3.97 1xdfB1 GLY 89 HA3 0.09 0.08 0.83 -0.51 4.01 4.50 1xdfB1 LEU 90 H 0.06 0.40 -0.31 -0.55 8.37 7.98 1xdfB1 LEU 90 HA 0.07 0.11 0.69 -0.75 4.35 4.47 1xdfB1 LEU 90 HB2 0.05 0.16 -0.14 -0.04 1.64 1.66 1xdfB1 LEU 90 HB3 0.05 -0.03 -0.02 -0.04 1.64 1.60 1xdfB1 LEU 90 HG 0.07 -0.00 -0.56 -0.04 1.64 1.11 1xdfB1 LEU 90 HD13 0.05 -0.02 -0.43 -0.04 0.93 0.48 1xdfB1 LEU 90 HD23 0.10 -0.00 -0.17 -0.04 0.89 0.78 1xdfB1 PRO 91 HA 0.03 0.10 0.62 -0.51 4.44 4.68 1xdfB1 PRO 91 HB2 0.02 -0.15 -0.02 -0.04 2.28 2.09 1xdfB1 PRO 91 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1xdfB1 PRO 91 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 1xdfB1 PRO 91 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1xdfB1 PRO 91 HD2 0.05 0.10 0.15 -0.04 3.68 3.94 1xdfB1 PRO 91 HD3 0.05 0.20 0.07 -0.04 3.65 3.93 1xdfB1 ASP 92 H 0.02 0.11 0.14 -0.55 8.40 8.12 1xdfB1 ASP 92 HA 0.02 0.23 0.25 -0.75 4.63 4.38 1xdfB1 ASP 92 HB2 0.01 -0.07 0.05 -0.04 2.71 2.66 1xdfB1 ASP 92 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 1xdfB1 THR 93 H 0.01 -0.03 -0.68 -0.55 8.28 7.03 1xdfB1 THR 93 HA 0.01 0.16 0.63 -0.75 4.39 4.43 1xdfB1 THR 93 HB -0.00 -0.08 0.01 -0.04 4.32 4.21 1xdfB1 THR 93 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1xdfB1 ILE 94 H 0.02 0.35 -0.26 -0.55 8.25 7.81 1xdfB1 ILE 94 HA 0.01 0.28 0.97 -0.75 4.18 4.69 1xdfB1 ILE 94 HB 0.03 0.05 0.04 -0.04 1.89 1.97 1xdfB1 ILE 94 HG12 0.02 0.10 -0.19 -0.04 1.49 1.38 1xdfB1 ILE 94 HG13 0.01 -0.21 -0.51 -0.04 1.21 0.47 1xdfB1 ILE 94 HG23 0.03 0.01 -0.21 -0.04 0.93 0.71 1xdfB1 ILE 94 HD13 0.03 -0.03 -0.20 -0.04 0.88 0.64 1xdfB1 GLU 95 H 0.01 0.92 0.37 -0.55 8.60 9.35 1xdfB1 GLU 95 HA 0.01 0.11 0.39 -0.75 4.29 4.05 1xdfB1 LYS 96 H 0.00 0.28 0.22 -0.55 8.42 8.37 1xdfB1 LYS 96 HA 0.00 0.32 0.90 -0.75 4.32 4.79 1xdfB1 LYS 96 HB2 -0.01 -0.02 -0.32 -0.04 1.87 1.48 1xdfB1 LYS 96 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 1xdfB1 LYS 96 HG2 -0.06 -0.04 -0.21 -0.04 1.46 1.11 1xdfB1 LYS 96 HG3 -0.03 0.20 0.04 -0.04 1.46 1.62 1xdfB1 LYS 96 HD2 -0.05 -0.01 -0.10 -0.04 1.69 1.49 1xdfB1 LYS 96 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.52 1xdfB1 LYS 96 HE2 -0.04 0.00 -0.08 -0.04 2.99 2.83 1xdfB1 LYS 96 HE3 -0.06 -0.01 -0.11 -0.04 2.99 2.78 1xdfB1 ILE 97 H 0.00 0.58 0.37 -0.55 8.25 8.65 1xdfB1 ILE 97 HA -0.13 0.31 0.88 -0.75 4.18 4.48 1xdfB1 ILE 97 HB -0.01 -0.04 0.03 -0.04 1.89 1.83 1xdfB1 ILE 97 HG12 -0.75 0.01 -0.26 -0.04 1.49 0.45 1xdfB1 ILE 97 HG13 -0.33 0.06 -0.04 -0.04 1.21 0.86 1xdfB1 ILE 97 HG23 0.17 0.03 0.02 -0.04 0.93 1.11 1xdfB1 ILE 97 HD13 -0.03 0.02 -0.28 -0.04 0.88 0.55 1xdfB1 SER 98 H -0.34 0.59 0.39 -0.55 8.46 8.55 1xdfB1 SER 98 HA -0.22 0.23 1.16 -0.75 4.49 4.90 1xdfB1 SER 98 HB2 -0.24 -0.05 0.10 -0.04 3.95 3.72 1xdfB1 SER 98 HB3 -0.22 0.03 0.02 -0.04 3.93 3.72 1xdfB1 PHE 99 H -0.37 0.82 0.45 -0.55 8.34 8.69 1xdfB1 PHE 99 HA -0.39 0.24 0.98 -0.75 4.62 4.70 1xdfB1 PHE 99 HB2 -1.63 -0.01 0.17 -0.04 3.15 1.64 1xdfB1 PHE 99 HB3 -0.58 -0.01 -0.02 -0.04 3.06 2.41 1xdfB1 PHE 99 HD2 -0.38 0.03 -0.13 -0.04 7.28 6.76 1xdfB1 PHE 99 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.22 1xdfB1 PHE 99 HZ 0.05 0.07 0.02 -0.04 7.32 7.42 1xdfB1 GLU 100 H -0.24 0.76 0.33 -0.55 8.60 8.90 1xdfB1 GLU 100 HA -0.16 0.06 1.00 -0.75 4.29 4.44 1xdfB1 GLU 100 HB2 -0.15 -0.05 0.26 -0.04 2.09 2.12 1xdfB1 GLU 100 HB3 -0.09 0.02 0.07 -0.04 1.99 1.94 1xdfB1 GLU 100 HG2 -0.13 -0.01 -0.04 -0.04 2.34 2.12 1xdfB1 GLU 100 HG3 -0.19 -0.02 -0.20 -0.04 2.34 1.88 1xdfB1 THR 101 H -0.06 0.53 0.28 -0.55 8.28 8.48 1xdfB1 THR 101 HA -0.11 0.37 1.33 -0.75 4.39 5.22 1xdfB1 THR 101 HB -0.30 -0.05 0.03 -0.04 4.32 3.96 1xdfB1 THR 101 HG23 -0.36 0.00 -0.19 -0.04 1.22 0.63 1xdfB1 LYS 102 H 0.04 0.55 0.41 -0.55 8.42 8.86 1xdfB1 LYS 102 HA 0.14 0.38 0.93 -0.75 4.32 5.01 1xdfB1 LYS 102 HB2 0.04 -0.03 -0.15 -0.04 1.87 1.68 1xdfB1 LYS 102 HB3 0.03 -0.06 0.04 -0.04 1.79 1.76 1xdfB1 LYS 102 HG2 0.04 0.06 -0.22 -0.04 1.46 1.29 1xdfB1 LYS 102 HG3 0.02 0.25 0.02 -0.04 1.46 1.71 1xdfB1 LYS 102 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.51 1xdfB1 LYS 102 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.49 1xdfB1 LYS 102 HE2 -0.00 0.06 0.01 -0.04 2.99 3.01 1xdfB1 LYS 102 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1xdfB1 LEU 103 H 0.10 0.55 0.35 -0.55 8.37 8.83 1xdfB1 LEU 103 HA 0.14 0.26 1.11 -0.75 4.35 5.11 1xdfB1 LEU 103 HB2 0.09 -0.01 0.11 -0.04 1.64 1.80 1xdfB1 LEU 103 HB3 0.10 -0.05 -0.02 -0.04 1.64 1.63 1xdfB1 LEU 103 HG 0.34 0.04 -0.12 -0.04 1.64 1.86 1xdfB1 LEU 103 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.94 1xdfB1 LEU 103 HD23 0.27 -0.00 -0.18 -0.04 0.89 0.94 1xdfB1 VAL 104 H 0.07 0.56 0.39 -0.55 8.24 8.71 1xdfB1 VAL 104 HA 0.02 0.12 0.80 -0.75 4.13 4.32 1xdfB1 VAL 104 HB 0.04 0.01 0.10 -0.04 2.12 2.23 1xdfB1 VAL 104 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 1xdfB1 VAL 104 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 1xdfB1 GLU 105 H 0.02 0.13 0.15 -0.55 8.60 8.36 1xdfB1 GLU 105 HA 0.03 0.24 0.77 -0.75 4.29 4.57 1xdfB1 GLU 105 HB2 0.01 -0.06 0.17 -0.04 2.09 2.17 1xdfB1 GLU 105 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 1xdfB1 GLU 105 HG2 0.02 0.15 0.05 -0.04 2.34 2.52 1xdfB1 GLU 105 HG3 0.02 0.07 0.11 -0.04 2.34 2.50 1xdfB1 GLY 106 H 0.03 0.55 0.04 -0.55 8.43 8.50 1xdfB1 GLY 106 HA2 0.02 0.13 0.59 -0.51 4.01 4.24 1xdfB1 GLY 106 HA3 0.02 -0.03 0.19 -0.51 4.01 3.69 1xdfB1 ALA 107 H 0.02 0.16 0.12 -0.55 8.40 8.14 1xdfB1 ALA 107 HA 0.01 0.14 0.32 -0.75 4.34 4.06 1xdfB1 ALA 107 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1xdfB1 ASN 108 H 0.02 -0.02 -0.28 -0.55 8.53 7.70 1xdfB1 ASN 108 HA 0.01 0.23 0.66 -0.75 4.76 4.92 1xdfB1 ASN 108 HB2 0.01 0.07 0.14 -0.04 2.88 3.06 1xdfB1 ASN 108 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 1xdfB1 ASN 108 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1xdfB1 ASN 108 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 1xdfB1 GLY 109 H 0.02 0.42 -0.46 -0.55 8.43 7.86 1xdfB1 GLY 109 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 1xdfB1 GLY 109 HA3 0.02 0.13 0.56 -0.51 4.01 4.20 1xdfB1 GLY 110 H 0.02 -0.07 -0.35 -0.55 8.43 7.48 1xdfB1 GLY 110 HA2 0.03 0.23 0.38 -0.51 4.01 4.13 1xdfB1 GLY 110 HA3 0.03 0.08 0.36 -0.51 4.01 3.97 1xdfB1 SER 111 H 0.03 0.54 0.27 -0.55 8.46 8.75 1xdfB1 SER 111 HA 0.04 0.26 1.05 -0.75 4.49 5.09 1xdfB1 SER 111 HB2 0.04 -0.10 -0.02 -0.04 3.95 3.84 1xdfB1 SER 111 HB3 0.07 -0.01 -0.14 -0.04 3.93 3.81 1xdfB1 ILE 112 H 0.06 0.79 0.34 -0.55 8.25 8.89 1xdfB1 ILE 112 HA 0.07 0.24 0.94 -0.75 4.18 4.67 1xdfB1 ILE 112 HB 0.05 -0.03 0.12 -0.04 1.89 1.98 1xdfB1 ILE 112 HG12 0.04 0.02 0.00 -0.04 1.49 1.51 1xdfB1 ILE 112 HG13 0.04 -0.09 -0.34 -0.04 1.21 0.77 1xdfB1 ILE 112 HG23 0.05 0.01 -0.10 -0.04 0.93 0.85 1xdfB1 ILE 112 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 1xdfB1 GLY 113 H 0.13 0.74 0.15 -0.55 8.43 8.90 1xdfB1 GLY 113 HA2 0.26 0.19 0.77 -0.51 4.01 4.72 1xdfB1 GLY 113 HA3 0.34 -0.05 0.26 -0.51 4.01 4.05 1xdfB1 LYS 114 H 0.09 0.70 0.35 -0.55 8.42 9.01 1xdfB1 LYS 114 HA 0.01 0.16 0.96 -0.75 4.32 4.70 1xdfB1 LYS 114 HB2 0.02 0.07 0.25 -0.04 1.87 2.17 1xdfB1 LYS 114 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 1xdfB1 LYS 114 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1xdfB1 LYS 114 HG3 0.04 -0.02 -0.18 -0.04 1.46 1.26 1xdfB1 LYS 114 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 1xdfB1 LYS 114 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1xdfB1 LYS 114 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.90 1xdfB1 LYS 114 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 1xdfB1 VAL 115 H -0.06 0.61 0.28 -0.55 8.24 8.53 1xdfB1 VAL 115 HA -0.17 0.40 1.04 -0.75 4.13 4.65 1xdfB1 VAL 115 HB -0.12 -0.08 0.01 -0.04 2.12 1.89 1xdfB1 VAL 115 HG13 -0.15 -0.01 -0.24 -0.04 0.97 0.53 1xdfB1 VAL 115 HG23 -0.43 -0.01 -0.31 -0.04 0.95 0.15 1xdfB1 THR 116 H -0.17 0.60 0.37 -0.55 8.28 8.53 1xdfB1 THR 116 HA -0.24 0.27 1.05 -0.75 4.39 4.72 1xdfB1 THR 116 HB -0.16 -0.05 0.21 -0.04 4.32 4.27 1xdfB1 THR 116 HG23 -0.19 0.00 -0.12 -0.04 1.22 0.88 1xdfB1 ILE 117 H -0.54 0.75 0.37 -0.55 8.25 8.27 1xdfB1 ILE 117 HA -0.62 0.39 1.07 -0.75 4.18 4.26 1xdfB1 ILE 117 HB -1.50 -0.04 0.08 -0.04 1.89 0.39 1xdfB1 ILE 117 HG12 -0.44 0.04 -0.09 -0.04 1.49 0.95 1xdfB1 ILE 117 HG13 -0.41 -0.12 -0.41 -0.04 1.21 0.23 1xdfB1 ILE 117 HG23 -0.60 0.01 -0.13 -0.04 0.93 0.16 1xdfB1 ILE 117 HD13 -0.28 -0.01 -0.15 -0.04 0.88 0.40 1xdfB1 LYS 118 H -0.45 0.55 0.32 -0.55 8.42 8.29 1xdfB1 LYS 118 HA -0.17 0.34 1.04 -0.75 4.32 4.78 1xdfB1 LYS 118 HB2 -0.20 -0.08 0.13 -0.04 1.87 1.68 1xdfB1 LYS 118 HB3 -0.12 0.02 -0.06 -0.04 1.79 1.59 1xdfB1 LYS 118 HG2 -0.17 0.03 -0.17 -0.04 1.46 1.12 1xdfB1 LYS 118 HG3 -0.23 -0.04 -0.43 -0.04 1.46 0.72 1xdfB1 LYS 118 HD2 -0.15 -0.02 -0.12 -0.04 1.69 1.36 1xdfB1 LYS 118 HD3 -0.11 0.01 -0.10 -0.04 1.68 1.43 1xdfB1 LYS 118 HE2 -0.09 0.01 -0.09 -0.04 2.99 2.78 1xdfB1 LYS 118 HE3 -0.13 -0.00 -0.12 -0.04 2.99 2.70 1xdfB1 ILE 119 H 0.04 0.78 0.35 -0.55 8.25 8.87 1xdfB1 ILE 119 HA -0.04 0.19 1.13 -0.75 4.18 4.71 1xdfB1 ILE 119 HB 0.20 -0.03 0.21 -0.04 1.89 2.23 1xdfB1 ILE 119 HG12 0.04 0.00 -0.04 -0.04 1.49 1.45 1xdfB1 ILE 119 HG13 0.15 0.02 -0.11 -0.04 1.21 1.23 1xdfB1 ILE 119 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.76 1xdfB1 ILE 119 HD13 0.26 -0.01 -0.03 -0.04 0.88 1.06 1xdfB1 GLU 120 H -0.02 0.75 0.40 -0.55 8.60 9.18 1xdfB1 GLU 120 HA 0.01 0.37 1.14 -0.75 4.29 5.06 1xdfB1 GLU 120 HB2 -0.03 -0.06 0.02 -0.04 2.09 1.99 1xdfB1 GLU 120 HB3 -0.02 -0.16 0.21 -0.04 1.99 1.98 1xdfB1 GLU 120 HG2 -0.00 0.11 -0.12 -0.04 2.34 2.29 1xdfB1 GLU 120 HG3 -0.01 0.17 0.06 -0.04 2.34 2.52 1xdfB1 THR 121 H 0.02 0.71 0.29 -0.55 8.28 8.74 1xdfB1 THR 121 HA 0.01 0.12 0.96 -0.75 4.39 4.73 1xdfB1 THR 121 HB 0.00 -0.19 0.14 -0.04 4.32 4.23 1xdfB1 THR 121 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1xdfB1 LYS 122 H 0.00 0.08 0.11 -0.55 8.42 8.06 1xdfB1 LYS 122 HA 0.00 0.13 0.52 -0.75 4.32 4.21 1xdfB1 LYS 122 HB2 0.00 0.03 0.06 -0.04 1.87 1.93 1xdfB1 LYS 122 HB3 0.00 -0.06 0.17 -0.04 1.79 1.86 1xdfB1 LYS 122 HG2 0.00 0.07 -0.40 -0.04 1.46 1.09 1xdfB1 LYS 122 HG3 0.00 0.00 -0.03 -0.04 1.46 1.39 1xdfB1 LYS 122 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.65 1xdfB1 LYS 122 HD3 -0.00 -0.09 -0.01 -0.04 1.68 1.54 1xdfB1 LYS 122 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 1xdfB1 LYS 122 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 1xdfB1 GLY 123 H 0.00 -0.07 -0.12 -0.55 8.43 7.69 1xdfB1 GLY 123 HA2 0.00 0.28 0.79 -0.51 4.01 4.57 1xdfB1 GLY 123 HA3 -0.00 -0.14 0.34 -0.51 4.01 3.70 1xdfB1 ASP 124 H -0.00 0.07 0.15 -0.55 8.40 8.07 1xdfB1 ASP 124 HA 0.00 0.19 0.60 -0.75 4.63 4.67 1xdfB1 ALA 125 H -0.00 0.01 0.14 -0.55 8.40 8.00 1xdfB1 ALA 125 HA -0.01 0.02 0.31 -0.75 4.34 3.91 1xdfB1 ALA 125 HB3 -0.00 -0.03 -0.03 -0.04 1.41 1.30 1xdfB1 GLN 126 H -0.01 0.07 0.10 -0.55 8.47 8.08 1xdfB1 GLN 126 HA -0.03 0.22 0.54 -0.75 4.36 4.34 1xdfB1 PRO 127 HA -0.02 -0.04 0.61 -0.51 4.44 4.47 1xdfB1 PRO 127 HB2 -0.05 0.04 -0.06 -0.04 2.28 2.17 1xdfB1 PRO 127 HB3 -0.02 -0.04 -0.11 -0.04 2.02 1.82 1xdfB1 PRO 127 HG2 -0.03 0.12 -0.03 -0.04 2.03 2.05 1xdfB1 PRO 127 HG3 -0.01 0.10 -0.04 -0.04 2.03 2.04 1xdfB1 PRO 127 HD2 -0.06 0.20 0.08 -0.04 3.68 3.87 1xdfB1 PRO 127 HD3 -0.02 0.04 0.12 -0.04 3.65 3.75 1xdfB1 ASN 128 H -0.03 0.04 0.16 -0.55 8.53 8.16 1xdfB1 ASN 128 HA -0.05 0.20 0.17 -0.75 4.76 4.32 1xdfB1 ASN 128 HB2 -0.03 -0.00 0.14 -0.04 2.88 2.95 1xdfB1 ASN 128 HB3 -0.03 0.14 0.12 -0.04 2.79 2.98 1xdfB1 ASN 128 HD21 -0.01 0.02 0.09 -0.04 7.03 7.10 1xdfB1 ASN 128 HD22 -0.01 0.12 0.09 -0.04 7.74 7.90 1xdfB1 GLU 129 H -0.03 -0.22 0.19 -0.55 8.60 7.99 1xdfB1 GLU 129 HA -0.08 0.21 0.59 -0.75 4.29 4.25 1xdfB1 GLU 129 HB2 -0.08 0.23 0.01 -0.04 2.09 2.21 1xdfB1 GLU 129 HB3 -0.05 -0.07 -0.15 -0.04 1.99 1.68 1xdfB1 GLU 129 HG2 -0.03 -0.03 -0.21 -0.04 2.34 2.03 1xdfB1 GLU 129 HG3 -0.05 -0.04 -0.15 -0.04 2.34 2.06 1xdfB1 GLU 130 H -0.02 0.21 0.18 -0.55 8.60 8.42 1xdfB1 GLU 130 HA 0.00 0.19 0.65 -0.75 4.29 4.38 1xdfB1 GLU 131 H -0.01 -0.07 -0.02 -0.55 8.60 7.96 1xdfB1 GLU 131 HA 0.02 0.16 0.40 -0.75 4.29 4.11 1xdfB1 GLU 131 HB2 -0.01 -0.15 0.03 -0.04 2.09 1.92 1xdfB1 GLU 131 HB3 0.01 0.12 -0.10 -0.04 1.99 1.97 1xdfB1 GLU 131 HG2 0.01 0.05 0.05 -0.04 2.34 2.42 1xdfB1 GLU 131 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 1xdfB1 GLY 132 H -0.02 0.01 -0.41 -0.55 8.43 7.46 1xdfB1 GLY 132 HA2 0.04 0.08 0.34 -0.51 4.01 3.96 1xdfB1 GLY 132 HA3 -0.02 0.15 0.16 -0.51 4.01 3.79 1xdfB1 LYS 133 H 0.02 0.30 -0.44 -0.55 8.42 7.74 1xdfB1 LYS 133 HA 0.09 0.06 0.39 -0.75 4.32 4.10 1xdfB1 LYS 133 HB2 0.02 0.01 0.21 -0.04 1.87 2.07 1xdfB1 LYS 133 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 1xdfB1 ALA 134 H 0.04 0.68 -0.05 -0.55 8.40 8.53 1xdfB1 ALA 134 HA 0.06 0.02 0.45 -0.75 4.34 4.11 1xdfB1 ALA 134 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1xdfB1 ALA 135 H 0.08 0.51 -0.21 -0.55 8.40 8.23 1xdfB1 ALA 135 HA 0.12 0.08 0.43 -0.75 4.34 4.22 1xdfB1 ALA 135 HB3 0.09 0.01 0.04 -0.04 1.41 1.50 1xdfB1 LYS 136 H 0.16 0.42 -0.25 -0.55 8.42 8.19 1xdfB1 LYS 136 HA 0.41 0.03 0.34 -0.75 4.32 4.35 1xdfB1 LYS 136 HB2 0.29 0.04 0.07 -0.04 1.87 2.23 1xdfB1 LYS 136 HB3 0.21 0.10 0.12 -0.04 1.79 2.18 1xdfB1 LYS 136 HG2 0.26 -0.04 -0.19 -0.04 1.46 1.45 1xdfB1 LYS 136 HG3 0.34 -0.03 -0.03 -0.04 1.46 1.70 1xdfB1 LYS 136 HD2 0.47 0.01 -0.06 -0.04 1.69 2.06 1xdfB1 LYS 136 HD3 0.23 0.01 -0.06 -0.04 1.68 1.82 1xdfB1 LYS 136 HE2 0.20 -0.03 -0.09 -0.04 2.99 3.03 1xdfB1 LYS 136 HE3 0.23 -0.02 -0.09 -0.04 2.99 3.06 1xdfB1 ALA 137 H 0.14 0.54 -0.18 -0.55 8.40 8.35 1xdfB1 ALA 137 HA 0.11 -0.04 0.28 -0.75 4.34 3.94 1xdfB1 ALA 137 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1xdfB1 ARG 138 H 0.15 0.44 -0.35 -0.55 8.46 8.14 1xdfB1 ARG 138 HA 0.10 0.01 0.41 -0.75 4.34 4.11 1xdfB1 ARG 138 HB2 0.18 0.16 0.08 -0.04 1.90 2.28 1xdfB1 ARG 138 HB3 0.19 -0.06 -0.04 -0.04 1.80 1.86 1xdfB1 ARG 138 HG2 0.10 0.06 0.05 -0.04 1.67 1.83 1xdfB1 ARG 138 HG3 0.11 0.09 -0.02 -0.04 1.67 1.81 1xdfB1 ARG 138 HD2 0.11 -0.06 -0.00 -0.04 3.22 3.23 1xdfB1 ARG 138 HD3 0.07 -0.08 -0.03 -0.04 3.22 3.13 1xdfB1 GLY 139 H 0.25 0.41 -0.30 -0.55 8.43 8.24 1xdfB1 GLY 139 HA2 0.18 0.07 0.47 -0.51 4.01 4.22 1xdfB1 GLY 139 HA3 -0.76 0.04 0.24 -0.51 4.01 3.02 1xdfB1 ASP 140 H 0.05 0.42 -0.35 -0.55 8.40 7.97 1xdfB1 ASP 140 HA 0.06 -0.07 0.42 -0.75 4.63 4.28 1xdfB1 ASP 140 HB2 0.05 0.33 0.06 -0.04 2.71 3.11 1xdfB1 ASP 140 HB3 0.05 -0.12 -0.02 -0.04 2.70 2.57 1xdfB1 ALA 141 H -0.03 0.39 -0.38 -0.55 8.40 7.84 1xdfB1 ALA 141 HA -0.19 0.02 0.44 -0.75 4.34 3.86 1xdfB1 ALA 141 HB3 -0.51 0.04 0.01 -0.04 1.41 0.91 1xdfB1 PHE 142 H 0.05 0.34 -0.52 -0.55 8.34 7.65 1xdfB1 PHE 142 HA -0.12 0.14 0.29 -0.75 4.62 4.17 1xdfB1 PHE 142 HB2 -0.65 0.13 -0.04 -0.04 3.15 2.55 1xdfB1 PHE 142 HB3 -0.50 0.01 0.06 -0.04 3.06 2.59 1xdfB1 PHE 142 HD2 -0.18 0.07 -0.05 -0.04 7.28 7.09 1xdfB1 PHE 142 HE2 -0.17 0.04 -0.09 -0.04 7.38 7.11 1xdfB1 PHE 142 HZ 0.03 -0.02 -0.11 -0.04 7.32 7.18 1xdfB1 PHE 143 H 0.12 0.19 -0.47 -0.55 8.34 7.63 1xdfB1 PHE 143 HA 0.10 0.17 0.66 -0.75 4.62 4.79 1xdfB1 PHE 143 HB2 0.24 0.12 -0.29 -0.04 3.15 3.18 1xdfB1 PHE 143 HB3 0.10 -0.12 0.07 -0.04 3.06 3.06 1xdfB1 PHE 143 HD2 0.20 0.04 -0.09 -0.04 7.28 7.39 1xdfB1 PHE 143 HE2 0.15 -0.01 -0.14 -0.04 7.38 7.34 1xdfB1 PHE 143 HZ 0.11 -0.03 -0.14 -0.04 7.32 7.22 1xdfB1 LYS 144 H 0.30 0.17 0.13 -0.55 8.42 8.46 1xdfB1 LYS 144 HA 0.06 0.04 0.19 -0.75 4.32 3.85 1xdfB1 LYS 144 HB2 0.13 0.00 0.13 -0.04 1.87 2.09 1xdfB1 LYS 144 HB3 0.09 0.05 -0.07 -0.04 1.79 1.82 1xdfB1 LYS 144 HG2 0.20 -0.00 -0.00 -0.04 1.46 1.62 1xdfB1 LYS 144 HG3 0.32 -0.02 -0.00 -0.04 1.46 1.71 1xdfB1 LYS 144 HD2 0.13 0.01 -0.03 -0.04 1.69 1.76 1xdfB1 LYS 144 HD3 0.11 0.02 -0.01 -0.04 1.68 1.75 1xdfB1 LYS 144 HE2 0.18 -0.04 -0.07 -0.04 2.99 3.02 1xdfB1 LYS 144 HE3 0.14 0.00 -0.07 -0.04 2.99 3.02 1xdfB1 ALA 145 H 0.01 0.65 -0.07 -0.55 8.40 8.45 1xdfB1 ALA 145 HA -0.01 0.03 0.45 -0.75 4.34 4.06 1xdfB1 ALA 145 HB3 -0.08 0.07 -0.03 -0.04 1.41 1.33 1xdfB1 ILE 146 H -0.08 0.18 -0.39 -0.55 8.25 7.42 1xdfB1 ILE 146 HA -0.05 0.08 0.40 -0.75 4.18 3.86 1xdfB1 ILE 146 HB -0.13 0.12 -0.06 -0.04 1.89 1.77 1xdfB1 ILE 146 HG12 -0.14 -0.04 -0.12 -0.04 1.49 1.15 1xdfB1 ILE 146 HG13 -0.14 0.14 -0.07 -0.04 1.21 1.10 1xdfB1 ILE 146 HG23 -0.12 -0.01 -0.29 -0.04 0.93 0.46 1xdfB1 ILE 146 HD13 -0.10 0.04 -0.13 -0.04 0.88 0.65 1xdfB1 GLU 147 H -0.15 0.48 -0.10 -0.55 8.60 8.29 1xdfB1 GLU 147 HA -0.15 -0.01 0.40 -0.75 4.29 3.77 1xdfB1 GLU 147 HB2 -0.24 0.02 0.01 -0.04 2.09 1.83 1xdfB1 GLU 147 HB3 -0.09 0.12 0.04 -0.04 1.99 2.01 1xdfB1 GLU 147 HG2 -0.11 -0.07 0.01 -0.04 2.34 2.13 1xdfB1 GLU 147 HG3 -0.08 0.00 -0.08 -0.04 2.34 2.14 1xdfB1 ASN 148 H -0.03 0.54 -0.24 -0.55 8.53 8.26 1xdfB1 ASN 148 HA -0.01 -0.00 0.53 -0.75 4.76 4.52 1xdfB1 ASN 148 HB2 0.01 0.12 0.20 -0.04 2.88 3.17 1xdfB1 ASN 148 HB3 0.03 0.04 -0.07 -0.04 2.79 2.75 1xdfB1 ASN 148 HD21 0.02 -0.07 -0.00 -0.04 7.03 6.94 1xdfB1 ASN 148 HD22 0.02 0.20 0.05 -0.04 7.74 7.96 1xdfB1 TYR 149 H 0.10 0.59 -0.10 -0.55 8.29 8.33 1xdfB1 TYR 149 HA -0.02 0.04 0.48 -0.75 4.56 4.30 1xdfB1 TYR 149 HB2 -0.05 0.08 0.14 -0.04 3.06 3.19 1xdfB1 TYR 149 HB3 -0.08 0.05 0.17 -0.04 2.98 3.09 1xdfB1 TYR 149 HD2 -0.03 0.00 -0.07 -0.04 7.15 7.01 1xdfB1 TYR 149 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 1xdfB1 LEU 150 H -0.05 0.66 -0.10 -0.55 8.37 8.33 1xdfB1 LEU 150 HA -0.27 -0.00 0.35 -0.75 4.35 3.67 1xdfB1 LEU 150 HB2 -0.35 0.03 0.07 -0.04 1.64 1.34 1xdfB1 LEU 150 HB3 -1.08 -0.06 -0.04 -0.04 1.64 0.41 1xdfB1 LEU 150 HG -0.12 0.24 0.01 -0.04 1.64 1.72 1xdfB1 LEU 150 HD13 -0.45 -0.04 -0.10 -0.04 0.93 0.31 1xdfB1 LEU 150 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.57 1xdfB1 SER 151 H -0.11 0.54 -0.13 -0.55 8.46 8.21 1xdfB1 SER 151 HA -0.03 0.00 0.46 -0.75 4.49 4.17 1xdfB1 SER 151 HB2 -0.04 0.19 0.21 -0.04 3.95 4.26 1xdfB1 SER 151 HB3 -0.02 -0.03 -0.06 -0.04 3.93 3.78 1xdfB1 ALA 152 H -0.08 0.37 -0.40 -0.55 8.40 7.75 1xdfB1 ALA 152 HA -0.04 0.08 0.65 -0.75 4.34 4.28 1xdfB1 ALA 152 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.37 1xdfB1 HIS 153 H -0.06 0.25 -0.29 -0.55 8.41 7.76 1xdfB1 HIS 153 HA -0.17 0.10 0.61 -0.75 4.63 4.41 1xdfB1 HIS 153 HB2 -0.42 0.20 0.13 -0.04 3.26 3.13 1xdfB1 HIS 153 HB3 0.02 -0.11 0.10 -0.04 3.20 3.17 1xdfB1 HIS 153 HD2 -0.52 0.05 -0.04 -0.04 6.97 6.42 1xdfB1 HIS 153 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 1xdfB1 PRO 154 HA 0.04 0.08 0.47 -0.51 4.44 4.52 1xdfB1 PRO 154 HB2 0.06 -0.00 0.02 -0.04 2.28 2.31 1xdfB1 PRO 154 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1xdfB1 PRO 154 HG2 -0.09 0.02 0.09 -0.04 2.03 2.01 1xdfB1 PRO 154 HG3 -0.06 0.07 0.09 -0.04 2.03 2.09 1xdfB1 PRO 154 HD2 -0.49 0.04 0.23 -0.04 3.68 3.42 1xdfB1 PRO 154 HD3 -0.26 0.30 0.30 -0.04 3.65 3.95 1xdfB1 GLU 155 H 0.49 0.10 -0.19 -0.55 8.60 8.46 1xdfB1 GLU 155 HA -0.05 0.04 0.41 -0.75 4.29 3.93 1xdfB1 GLU 155 HB2 -0.18 -0.02 0.07 -0.04 2.09 1.92 1xdfB1 GLU 155 HB3 -0.11 0.03 0.00 -0.04 1.99 1.88 1xdfB1 GLU 155 HG2 -0.45 0.02 -0.08 -0.04 2.34 1.80 1xdfB1 GLU 155 HG3 -0.17 -0.02 0.03 -0.04 2.34 2.14 1xdfB1 TYR 156 H 0.25 0.33 -0.37 -0.55 8.29 7.95 1xdfB1 TYR 156 HA -0.02 0.10 0.42 -0.75 4.56 4.30 1xdfB1 TYR 156 HB2 -0.03 0.48 0.05 -0.04 3.06 3.52 1xdfB1 TYR 156 HB3 -0.02 -0.10 0.03 -0.04 2.98 2.85 1xdfB1 TYR 156 HD2 -0.08 -0.02 -0.04 -0.04 7.15 6.97 1xdfB1 TYR 156 HE2 -0.10 -0.04 -0.10 -0.04 6.85 6.57 1xdfB1 ASN 157 H 0.05 0.26 -0.34 -0.55 8.53 7.96 1xdfB1 ASN 157 HA 0.05 0.14 0.25 -0.75 4.76 4.45 1xdfB1 ASN 157 HB2 0.02 0.03 0.06 -0.04 2.88 2.94 1xdfB1 ASN 157 HB3 0.02 -0.06 0.04 -0.04 2.79 2.73 1xdfB1 ASN 157 HD21 -0.00 0.07 -0.23 -0.04 7.03 6.83 1xdfB1 ASN 157 HD22 0.00 -0.11 -0.08 -0.04 7.74 7.51