============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 2 0.840 45.527 28.046 6.743 -99.200 -91.000 TYR 9 0.840 25.012 32.032 16.515 -99.200 -91.000 TYR 17 0.840 18.965 41.900 11.516 -99.200 -91.000 PHE 18 1.000 25.262 46.093 14.770 -99.200 -91.000 TRP 26 1.040 46.326 42.235 2.657 -99.200 -91.000 TRP6 26 1.020 46.362 44.521 2.064 -99.200 -91.000 HIS 27 0.900 46.977 43.727 -1.899 -99.200 -91.000 PHE 28 1.000 50.392 41.643 1.758 -99.200 -91.000 TRP 34 1.040 34.737 38.240 2.228 -99.200 -91.000 TRP6 34 1.020 34.400 37.317 4.388 -99.200 -91.000 HIS 41 0.900 27.873 36.164 5.552 -99.200 -91.000 PHE 56 1.000 28.777 42.211 10.330 -99.200 -91.000 HIS 71 0.900 51.126 36.938 11.250 -99.200 -91.000 TYR 73 0.840 52.358 28.484 7.555 -99.200 -91.000 TRP 76 1.040 44.947 37.485 11.201 -99.200 -91.000 TRP6 76 1.020 43.994 39.646 11.061 -99.200 -91.000 TYR 96 0.840 43.299 44.550 10.979 -99.200 -91.000 TYR 97 0.840 47.589 42.246 6.067 -99.200 -91.000 TYR 104 0.840 48.540 46.691 18.091 -99.200 -91.000 TYR 113 0.840 39.219 42.367 19.878 -99.200 -91.000 TYR 127 0.840 38.918 32.242 14.288 -99.200 -91.000 PHE 141 1.000 27.072 42.219 15.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xi0B1 SER 4 HA -0.01 -0.09 0.18 -0.75 4.49 3.81 1xi0B1 TYR 5 H 0.20 0.40 0.17 -0.55 8.29 8.51 1xi0B1 TYR 5 HA 0.01 0.28 1.18 -0.75 4.56 5.27 1xi0B1 TYR 5 HB2 -0.00 -0.03 -0.02 -0.04 3.06 2.97 1xi0B1 TYR 5 HB3 -0.00 -0.03 -0.04 -0.04 2.98 2.87 1xi0B1 TYR 5 HD2 0.03 -0.03 -0.18 -0.04 7.15 6.93 1xi0B1 TYR 5 HE2 0.12 0.04 -0.06 -0.04 6.85 6.90 1xi0B1 SER 6 H 0.10 0.40 0.29 -0.55 8.46 8.71 1xi0B1 SER 6 HA -0.00 0.21 0.89 -0.75 4.49 4.83 1xi0B1 SER 6 HB2 -0.00 0.05 -0.20 -0.04 3.95 3.75 1xi0B1 SER 6 HB3 0.01 -0.02 0.18 -0.04 3.93 4.05 1xi0B1 ILE 7 H -0.06 0.54 0.19 -0.55 8.25 8.37 1xi0B1 ILE 7 HA 0.06 0.28 0.84 -0.75 4.18 4.62 1xi0B1 ILE 7 HB -0.10 -0.04 0.08 -0.04 1.89 1.80 1xi0B1 ILE 7 HG12 0.16 0.04 -0.16 -0.04 1.49 1.49 1xi0B1 ILE 7 HG13 0.04 -0.05 -0.39 -0.04 1.21 0.77 1xi0B1 ILE 7 HG23 0.01 -0.01 -0.29 -0.04 0.93 0.59 1xi0B1 ILE 7 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.61 1xi0B1 THR 8 H 0.04 0.60 0.20 -0.55 8.28 8.57 1xi0B1 THR 8 HA 0.09 0.24 0.93 -0.75 4.39 4.89 1xi0B1 THR 8 HB 0.04 -0.01 0.12 -0.04 4.32 4.42 1xi0B1 THR 8 HG23 0.04 -0.01 -0.26 -0.04 1.22 0.95 1xi0B1 LEU 9 H 0.17 0.90 0.36 -0.55 8.37 9.26 1xi0B1 LEU 9 HA 0.05 0.40 1.20 -0.75 4.35 5.26 1xi0B1 LEU 9 HB2 0.26 -0.06 0.08 -0.04 1.64 1.88 1xi0B1 LEU 9 HB3 0.12 -0.03 -0.06 -0.04 1.64 1.63 1xi0B1 LEU 9 HG 0.15 0.04 -0.39 -0.04 1.64 1.40 1xi0B1 LEU 9 HD13 0.23 -0.02 -0.17 -0.04 0.93 0.93 1xi0B1 LEU 9 HD23 -0.08 0.02 -0.24 -0.04 0.89 0.55 1xi0B1 ARG 10 H 0.09 0.45 0.41 -0.55 8.46 8.85 1xi0B1 ARG 10 HA 0.04 0.26 0.98 -0.75 4.34 4.86 1xi0B1 ARG 10 HB2 0.15 -0.04 0.12 -0.04 1.90 2.10 1xi0B1 ARG 10 HB3 -0.08 0.04 0.03 -0.04 1.80 1.74 1xi0B1 ARG 10 HG2 -0.00 0.10 -0.10 -0.04 1.67 1.62 1xi0B1 ARG 10 HG3 0.05 -0.05 -0.28 -0.04 1.67 1.35 1xi0B1 ARG 10 HD2 0.08 -0.03 -0.06 -0.04 3.22 3.16 1xi0B1 ARG 10 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1xi0B1 VAL 11 H 0.01 0.26 0.23 -0.55 8.24 8.19 1xi0B1 VAL 11 HA 0.09 0.25 1.20 -0.75 4.13 4.91 1xi0B1 VAL 11 HB 0.11 0.01 0.14 -0.04 2.12 2.34 1xi0B1 VAL 11 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.90 1xi0B1 VAL 11 HG23 0.27 -0.00 -0.10 -0.04 0.95 1.07 1xi0B1 TYR 12 H 0.20 0.82 0.41 -0.55 8.29 9.17 1xi0B1 TYR 12 HA 0.04 0.17 0.95 -0.75 4.56 4.97 1xi0B1 TYR 12 HB2 -0.02 -0.03 0.20 -0.04 3.06 3.17 1xi0B1 TYR 12 HB3 0.01 0.00 -0.01 -0.04 2.98 2.94 1xi0B1 TYR 12 HD2 0.00 0.03 -0.08 -0.04 7.15 7.05 1xi0B1 TYR 12 HE2 0.01 0.00 -0.06 -0.04 6.85 6.75 1xi0B1 GLN 13 H 0.08 0.28 0.08 -0.55 8.47 8.36 1xi0B1 GLN 13 HA 0.18 0.03 0.82 -0.75 4.36 4.64 1xi0B1 GLN 13 HB2 0.05 0.04 0.20 -0.04 2.15 2.39 1xi0B1 GLN 13 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1xi0B1 GLN 13 HG2 0.01 -0.03 -0.16 -0.04 2.40 2.19 1xi0B1 GLN 13 HG3 -0.07 0.07 -0.01 -0.04 2.39 2.34 1xi0B1 GLN 13 HE21 -1.05 0.51 0.19 -0.04 6.97 6.58 1xi0B1 GLN 13 HE22 -0.37 -0.02 0.03 -0.04 7.69 7.30 1xi0B1 THR 14 H 0.12 0.65 0.27 -0.55 8.28 8.78 1xi0B1 THR 14 HA 0.09 0.19 0.79 -0.75 4.39 4.71 1xi0B1 THR 14 HB 0.05 -0.03 0.12 -0.04 4.32 4.42 1xi0B1 THR 14 HG23 0.08 0.04 -0.08 -0.04 1.22 1.23 1xi0B1 ASN 15 H 0.09 0.15 -0.10 -0.55 8.53 8.12 1xi0B1 ASN 15 HA 0.05 0.23 1.10 -0.75 4.76 5.39 1xi0B1 ASN 15 HB2 0.05 0.01 -0.06 -0.04 2.88 2.83 1xi0B1 ASN 15 HB3 0.08 -0.01 0.09 -0.04 2.79 2.91 1xi0B1 ASN 15 HD21 0.03 0.08 -0.01 -0.04 7.03 7.08 1xi0B1 ASN 15 HD22 0.04 -0.08 0.00 -0.04 7.74 7.66 1xi0B1 ARG 16 H 0.05 0.00 0.11 -0.55 8.46 8.06 1xi0B1 ARG 16 HA 0.06 0.11 0.33 -0.75 4.34 4.09 1xi0B1 ARG 16 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 1xi0B1 ARG 16 HB3 0.02 0.03 -0.03 -0.04 1.80 1.79 1xi0B1 ARG 16 HG2 0.02 0.02 0.02 -0.04 1.67 1.70 1xi0B1 ARG 16 HG3 0.05 0.02 0.02 -0.04 1.67 1.72 1xi0B1 ARG 16 HD2 0.03 0.02 0.04 -0.04 3.22 3.26 1xi0B1 ARG 16 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 1xi0B1 ASP 17 H 0.04 0.04 -0.30 -0.55 8.40 7.63 1xi0B1 ASP 17 HA 0.02 0.11 0.37 -0.75 4.63 4.37 1xi0B1 ASP 17 HB2 0.03 -0.02 -0.01 -0.04 2.71 2.67 1xi0B1 ASP 17 HB3 0.02 0.07 0.06 -0.04 2.70 2.80 1xi0B1 ARG 18 H 0.06 0.47 -0.41 -0.55 8.46 8.03 1xi0B1 ARG 18 HA 0.06 0.12 0.58 -0.75 4.34 4.35 1xi0B1 ARG 18 HB2 0.19 0.15 -0.03 -0.04 1.90 2.17 1xi0B1 ARG 18 HB3 0.30 -0.10 0.05 -0.04 1.80 2.01 1xi0B1 ARG 18 HG2 0.10 -0.05 -0.01 -0.04 1.67 1.67 1xi0B1 ARG 18 HG3 0.15 -0.04 -0.01 -0.04 1.67 1.74 1xi0B1 ARG 18 HD2 0.12 -0.06 -0.09 -0.04 3.22 3.14 1xi0B1 ARG 18 HD3 0.07 0.04 -0.31 -0.04 3.22 2.98 1xi0B1 GLY 19 H 0.01 0.41 -0.25 -0.55 8.43 8.06 1xi0B1 GLY 19 HA2 -0.03 0.08 0.29 -0.51 4.01 3.85 1xi0B1 GLY 19 HA3 -0.14 -0.02 0.65 -0.51 4.01 4.00 1xi0B1 TYR 20 H -0.05 0.04 0.23 -0.55 8.29 7.96 1xi0B1 TYR 20 HA -0.07 0.21 0.93 -0.75 4.56 4.87 1xi0B1 TYR 20 HB2 -0.06 0.02 -0.03 -0.04 3.06 2.95 1xi0B1 TYR 20 HB3 -0.09 -0.03 0.13 -0.04 2.98 2.95 1xi0B1 TYR 20 HD2 -0.02 -0.02 -0.13 -0.04 7.15 6.93 1xi0B1 TYR 20 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1xi0B1 PHE 21 H -0.45 0.16 0.09 -0.55 8.34 7.59 1xi0B1 PHE 21 HA -0.21 0.23 0.76 -0.75 4.62 4.65 1xi0B1 PHE 21 HB2 -1.13 -0.02 -0.02 -0.04 3.15 1.95 1xi0B1 PHE 21 HB3 -0.43 0.00 -0.21 -0.04 3.06 2.39 1xi0B1 PHE 21 HD2 -0.43 -0.00 -0.29 -0.04 7.28 6.52 1xi0B1 PHE 21 HE2 -0.08 0.03 -0.22 -0.04 7.38 7.06 1xi0B1 PHE 21 HZ -0.02 -0.02 -0.11 -0.04 7.32 7.13 1xi0B1 SER 22 H 0.10 0.53 0.26 -0.55 8.46 8.80 1xi0B1 SER 22 HA 0.10 0.11 0.79 -0.75 4.49 4.75 1xi0B1 SER 22 HB2 0.07 0.02 0.08 -0.04 3.95 4.08 1xi0B1 SER 22 HB3 0.15 0.01 -0.15 -0.04 3.93 3.90 1xi0B1 ILE 23 H -0.06 0.13 0.14 -0.55 8.25 7.90 1xi0B1 ILE 23 HA -0.52 0.22 0.68 -0.75 4.18 3.82 1xi0B1 ILE 23 HB -0.30 -0.00 0.12 -0.04 1.89 1.67 1xi0B1 ILE 23 HG12 -1.38 0.02 -0.07 -0.04 1.49 0.02 1xi0B1 ILE 23 HG13 -0.33 -0.08 0.01 -0.04 1.21 0.77 1xi0B1 ILE 23 HG23 -0.55 -0.01 -0.05 -0.04 0.93 0.28 1xi0B1 ILE 23 HD13 -0.68 0.01 -0.02 -0.04 0.88 0.15 1xi0B1 VAL 24 H -0.22 0.64 0.43 -0.55 8.24 8.54 1xi0B1 VAL 24 HA -0.09 0.24 1.00 -0.75 4.13 4.53 1xi0B1 VAL 24 HB -0.04 -0.02 0.12 -0.04 2.12 2.14 1xi0B1 VAL 24 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.80 1xi0B1 VAL 24 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.65 1xi0B1 GLU 25 H -0.25 0.27 0.25 -0.55 8.60 8.32 1xi0B1 GLU 25 HA -0.11 0.15 0.58 -0.75 4.29 4.15 1xi0B1 GLU 25 HB2 -0.06 0.13 -0.34 -0.04 2.09 1.78 1xi0B1 GLU 25 HB3 -0.09 -0.14 0.00 -0.04 1.99 1.72 1xi0B1 GLU 25 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.21 1xi0B1 GLU 25 HG3 -0.03 0.16 0.10 -0.04 2.34 2.53 1xi0B1 LYS 26 H -0.12 0.25 0.07 -0.55 8.42 8.06 1xi0B1 LYS 26 HA -0.50 0.26 0.96 -0.75 4.32 4.29 1xi0B1 LYS 26 HB2 -0.24 -0.02 0.11 -0.04 1.87 1.68 1xi0B1 LYS 26 HB3 -0.61 0.05 0.03 -0.04 1.79 1.21 1xi0B1 LYS 26 HG2 -1.27 0.04 0.01 -0.04 1.46 0.20 1xi0B1 LYS 26 HG3 -0.59 -0.01 -0.28 -0.04 1.46 0.54 1xi0B1 LYS 26 HD2 -0.38 -0.00 -0.10 -0.04 1.69 1.17 1xi0B1 LYS 26 HD3 -0.24 -0.01 -0.12 -0.04 1.68 1.27 1xi0B1 LYS 26 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.83 1xi0B1 LYS 26 HE3 -0.10 -0.01 -0.10 -0.04 2.99 2.74 1xi0B1 THR 27 H 0.08 0.43 0.24 -0.55 8.28 8.48 1xi0B1 THR 27 HA 0.19 0.26 0.99 -0.75 4.39 5.07 1xi0B1 THR 27 HB 0.19 0.08 -0.06 -0.04 4.32 4.49 1xi0B1 THR 27 HG23 0.08 -0.02 -0.26 -0.04 1.22 0.98 1xi0B1 VAL 28 H 0.21 0.24 0.14 -0.55 8.24 8.29 1xi0B1 VAL 28 HA 0.16 0.20 0.95 -0.75 4.13 4.69 1xi0B1 VAL 28 HB 0.09 -0.02 0.05 -0.04 2.12 2.21 1xi0B1 VAL 28 HG13 -0.02 0.08 -0.24 -0.04 0.97 0.74 1xi0B1 VAL 28 HG23 0.07 0.01 -0.32 -0.04 0.95 0.67 1xi0B1 TRP 29 H 0.25 0.69 0.25 -0.55 7.97 8.61 1xi0B1 TRP 29 HA -0.11 0.04 0.52 -0.75 4.62 4.32 1xi0B1 TRP 29 HB2 -0.11 0.04 -0.02 -0.04 3.23 3.09 1xi0B1 TRP 29 HB3 -0.21 -0.19 0.18 -0.04 3.23 2.96 1xi0B1 TRP 29 HD1 -0.91 0.03 0.02 -0.04 7.22 6.32 1xi0B1 TRP 29 HE1 -3.61 0.04 -0.02 -0.04 10.20 6.57 1xi0B1 TRP 29 HE3 -0.12 0.01 -0.10 -0.04 7.59 7.34 1xi0B1 TRP 29 HZ2 -0.83 -0.01 -0.06 -0.04 7.44 6.50 1xi0B1 TRP 29 HZ3 0.04 0.05 -0.04 -0.04 7.13 7.14 1xi0B1 TRP 29 HH2 -0.03 0.06 -0.02 -0.04 7.19 7.16 1xi0B1 HIS 30 H -1.28 0.12 0.15 -0.55 8.41 6.85 1xi0B1 HIS 30 HA -0.21 0.16 0.64 -0.75 4.63 4.47 1xi0B1 HIS 30 HB2 -0.24 0.00 0.17 -0.04 3.26 3.16 1xi0B1 HIS 30 HB3 -0.28 0.05 0.11 -0.04 3.20 3.04 1xi0B1 HIS 30 HD2 -0.17 -0.01 -0.12 -0.04 6.97 6.63 1xi0B1 HIS 30 HE1 -0.85 0.03 0.00 -0.04 7.75 6.89 1xi0B1 PHE 31 H -0.85 0.01 -0.32 -0.55 8.34 6.63 1xi0B1 PHE 31 HA -0.24 0.11 0.67 -0.75 4.62 4.40 1xi0B1 PHE 31 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 1xi0B1 PHE 31 HB3 -0.03 0.10 0.08 -0.04 3.06 3.17 1xi0B1 PHE 31 HD2 -0.21 0.06 -0.12 -0.04 7.28 6.96 1xi0B1 PHE 31 HE2 0.12 -0.02 -0.01 -0.04 7.38 7.42 1xi0B1 PHE 31 HZ 0.26 -0.00 -0.02 -0.04 7.32 7.52 1xi0B1 ALA 32 H 0.00 0.13 0.05 -0.55 8.40 8.03 1xi0B1 ALA 32 HA -0.00 0.03 0.17 -0.75 4.34 3.78 1xi0B1 ALA 32 HB3 0.04 0.03 -0.49 -0.04 1.41 0.95 1xi0B1 ASN 33 H -0.00 0.02 -0.43 -0.55 8.53 7.57 1xi0B1 ASN 33 HA -0.01 -0.04 0.21 -0.75 4.76 4.17 1xi0B1 ASN 33 HB2 0.00 -0.07 -0.26 -0.04 2.88 2.51 1xi0B1 ASN 33 HB3 0.01 0.20 0.34 -0.04 2.79 3.29 1xi0B1 ASN 33 HD21 0.00 -0.06 0.03 -0.04 7.03 6.97 1xi0B1 ASN 33 HD22 0.01 0.10 0.08 -0.04 7.74 7.88 1xi0B1 GLY 34 H -0.01 0.18 -0.41 -0.55 8.43 7.64 1xi0B1 GLY 34 HA2 -0.02 0.22 0.33 -0.51 4.01 4.03 1xi0B1 GLY 34 HA3 -0.01 -0.06 0.34 -0.51 4.01 3.76 1xi0B1 GLY 35 H -0.01 0.22 0.25 -0.55 8.43 8.35 1xi0B1 GLY 35 HA2 -0.03 0.07 0.42 -0.51 4.01 3.95 1xi0B1 GLY 35 HA3 -0.07 0.12 0.63 -0.51 4.01 4.17 1xi0B1 THR 36 H -0.12 0.59 0.35 -0.55 8.28 8.55 1xi0B1 THR 36 HA -0.00 0.11 0.80 -0.75 4.39 4.55 1xi0B1 THR 36 HB 0.05 0.05 0.08 -0.04 4.32 4.45 1xi0B1 THR 36 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.00 1xi0B1 TRP 37 H 0.22 0.15 0.18 -0.55 7.97 7.98 1xi0B1 TRP 37 HA 0.03 0.34 1.07 -0.75 4.62 5.30 1xi0B1 TRP 37 HB2 0.01 -0.03 0.09 -0.04 3.23 3.26 1xi0B1 TRP 37 HB3 0.03 -0.00 -0.05 -0.04 3.23 3.17 1xi0B1 TRP 37 HD1 0.01 0.01 -0.34 -0.04 7.22 6.85 1xi0B1 TRP 37 HE1 -0.01 0.43 0.00 -0.04 10.20 10.58 1xi0B1 TRP 37 HE3 0.06 0.07 -0.18 -0.04 7.59 7.49 1xi0B1 TRP 37 HZ2 -0.06 -0.11 -0.38 -0.04 7.44 6.85 1xi0B1 TRP 37 HZ3 0.04 0.06 -0.31 -0.04 7.13 6.88 1xi0B1 TRP 37 HH2 -0.05 -0.01 -0.20 -0.04 7.19 6.90 1xi0B1 SER 38 H 0.35 0.59 0.42 -0.55 8.46 9.27 1xi0B1 SER 38 HA 0.15 0.12 0.78 -0.75 4.49 4.78 1xi0B1 SER 38 HB2 0.08 0.05 -0.13 -0.04 3.95 3.90 1xi0B1 SER 38 HB3 0.09 0.02 0.01 -0.04 3.93 4.00 1xi0B1 GLU 39 H 0.08 0.26 0.23 -0.55 8.60 8.62 1xi0B1 GLU 39 HA 0.02 0.41 0.99 -0.75 4.29 4.96 1xi0B1 GLU 39 HB2 0.12 -0.01 -0.22 -0.04 2.09 1.94 1xi0B1 GLU 39 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.88 1xi0B1 GLU 39 HG2 -0.29 0.00 -0.24 -0.04 2.34 1.77 1xi0B1 GLU 39 HG3 -0.88 0.01 -0.25 -0.04 2.34 1.18 1xi0B1 ALA 40 H -0.08 0.51 0.17 -0.55 8.40 8.46 1xi0B1 ALA 40 HA -0.02 0.03 0.56 -0.75 4.34 4.16 1xi0B1 ALA 40 HB3 -0.00 0.06 -0.03 -0.04 1.41 1.40 1xi0B1 ASN 41 H -0.02 0.18 0.14 -0.55 8.53 8.29 1xi0B1 ASN 41 HA -0.02 0.05 0.36 -0.75 4.76 4.39 1xi0B1 GLY 42 H -0.07 0.03 -0.23 -0.55 8.43 7.61 1xi0B1 GLY 42 HA2 -0.11 -0.02 0.28 -0.51 4.01 3.65 1xi0B1 GLY 42 HA3 -0.07 0.10 0.46 -0.51 4.01 4.00 1xi0B1 ALA 43 H -0.11 0.56 -0.46 -0.55 8.40 7.85 1xi0B1 ALA 43 HA -0.08 0.34 1.12 -0.75 4.34 4.97 1xi0B1 ALA 43 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 1xi0B1 HIS 44 H 0.06 0.67 0.40 -0.55 8.41 8.99 1xi0B1 HIS 44 HA 0.16 0.22 0.91 -0.75 4.63 5.16 1xi0B1 HIS 44 HB2 0.18 -0.05 0.18 -0.04 3.26 3.53 1xi0B1 HIS 44 HB3 0.21 0.02 0.02 -0.04 3.20 3.40 1xi0B1 HIS 44 HD2 0.06 0.02 0.01 -0.04 6.97 7.01 1xi0B1 HIS 44 HE1 -0.04 -0.02 -0.08 -0.04 7.75 7.57 1xi0B1 THR 45 H 0.28 0.81 0.44 -0.55 8.28 9.26 1xi0B1 THR 45 HA 0.12 0.43 1.30 -0.75 4.39 5.48 1xi0B1 THR 45 HB 0.07 -0.06 0.01 -0.04 4.32 4.30 1xi0B1 THR 45 HG23 -0.00 -0.01 -0.36 -0.04 1.22 0.81 1xi0B1 LEU 46 H -0.18 0.78 0.30 -0.55 8.37 8.73 1xi0B1 LEU 46 HA -0.72 0.31 0.99 -0.75 4.35 4.16 1xi0B1 LEU 46 HB2 -2.05 -0.04 -0.04 -0.04 1.64 -0.54 1xi0B1 LEU 46 HB3 -0.55 -0.03 0.16 -0.04 1.64 1.18 1xi0B1 LEU 46 HG -0.43 0.01 -0.43 -0.04 1.64 0.75 1xi0B1 LEU 46 HD13 -1.08 0.05 -0.22 -0.04 0.93 -0.36 1xi0B1 LEU 46 HD23 -0.41 -0.05 -0.20 -0.04 0.89 0.19 1xi0B1 THR 47 H -0.19 0.56 0.24 -0.55 8.28 8.34 1xi0B1 THR 47 HA -0.06 0.22 0.92 -0.75 4.39 4.72 1xi0B1 THR 47 HB -0.05 -0.10 0.16 -0.04 4.32 4.28 1xi0B1 THR 47 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 1xi0B1 GLN 48 H -0.01 0.64 0.28 -0.55 8.47 8.83 1xi0B1 GLN 48 HA -0.04 0.21 1.01 -0.75 4.36 4.79 1xi0B1 GLN 48 HB2 0.04 -0.07 0.06 -0.04 2.15 2.14 1xi0B1 GLN 48 HB3 0.00 0.09 0.02 -0.04 2.02 2.09 1xi0B1 GLN 48 HG2 -0.08 -0.03 -0.25 -0.04 2.40 2.01 1xi0B1 GLN 48 HG3 -0.15 -0.06 -0.58 -0.04 2.39 1.56 1xi0B1 GLN 48 HE21 -0.10 -0.14 -0.09 -0.04 6.97 6.59 1xi0B1 GLN 48 HE22 -0.04 0.04 -0.19 -0.04 7.69 7.46 1xi0B1 GLY 49 H 0.01 0.78 0.14 -0.55 8.43 8.80 1xi0B1 GLY 49 HA2 0.03 0.02 0.40 -0.51 4.01 3.95 1xi0B1 GLY 49 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 1xi0B1 GLY 50 H 0.07 0.04 -0.69 -0.55 8.43 7.30 1xi0B1 GLY 50 HA2 0.18 -0.01 0.26 -0.51 4.01 3.93 1xi0B1 GLY 50 HA3 0.07 0.14 0.58 -0.51 4.01 4.28 1xi0B1 SER 51 H 0.03 0.14 0.10 -0.55 8.46 8.19 1xi0B1 SER 51 HA -0.38 0.06 0.54 -0.75 4.49 3.96 1xi0B1 SER 51 HB2 -0.47 0.07 0.03 -0.04 3.95 3.54 1xi0B1 SER 51 HB3 -0.54 0.05 0.12 -0.04 3.93 3.52 1xi0B1 GLY 52 H -0.05 0.47 0.37 -0.55 8.43 8.68 1xi0B1 GLY 52 HA2 0.08 -0.05 0.41 -0.51 4.01 3.94 1xi0B1 GLY 52 HA3 0.02 0.16 1.01 -0.51 4.01 4.69 1xi0B1 THR 53 H 0.14 0.15 0.18 -0.55 8.28 8.20 1xi0B1 THR 53 HA 0.38 0.09 0.64 -0.75 4.39 4.75 1xi0B1 THR 53 HB 0.16 -0.00 -0.63 -0.04 4.32 3.80 1xi0B1 THR 53 HG23 0.05 0.08 -0.18 -0.04 1.22 1.13 1xi0B1 SER 54 H 0.24 0.21 0.19 -0.55 8.46 8.54 1xi0B1 SER 54 HA -0.04 0.14 0.70 -0.75 4.49 4.53 1xi0B1 SER 54 HB2 -0.15 0.13 -0.00 -0.04 3.95 3.88 1xi0B1 SER 54 HB3 0.45 0.05 -0.36 -0.04 3.93 4.04 1xi0B1 GLY 55 H -0.12 0.78 0.40 -0.55 8.43 8.94 1xi0B1 GLY 55 HA2 0.20 0.09 0.78 -0.51 4.01 4.57 1xi0B1 GLY 55 HA3 0.06 0.07 0.35 -0.51 4.01 3.97 1xi0B1 VAL 56 H 0.38 0.40 0.25 -0.55 8.24 8.73 1xi0B1 VAL 56 HA 0.12 0.41 1.13 -0.75 4.13 5.04 1xi0B1 VAL 56 HB 0.12 -0.11 0.00 -0.04 2.12 2.09 1xi0B1 VAL 56 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.71 1xi0B1 VAL 56 HG23 0.10 -0.01 -0.27 -0.04 0.95 0.73 1xi0B1 LEU 57 H 0.00 0.65 0.35 -0.55 8.37 8.82 1xi0B1 LEU 57 HA -0.47 0.25 1.04 -0.75 4.35 4.41 1xi0B1 LEU 57 HB2 -0.16 -0.02 0.16 -0.04 1.64 1.57 1xi0B1 LEU 57 HB3 -0.81 0.01 0.01 -0.04 1.64 0.81 1xi0B1 LEU 57 HG -0.73 -0.01 -0.21 -0.04 1.64 0.65 1xi0B1 LEU 57 HD13 -0.36 -0.00 -0.08 -0.04 0.93 0.45 1xi0B1 LEU 57 HD23 -1.55 0.02 0.04 -0.04 0.89 -0.63 1xi0B1 ARG 58 H -0.31 0.46 0.30 -0.55 8.46 8.35 1xi0B1 ARG 58 HA 0.03 0.30 1.06 -0.75 4.34 4.98 1xi0B1 ARG 58 HB2 -0.03 -0.12 -0.01 -0.04 1.90 1.69 1xi0B1 ARG 58 HB3 -0.10 -0.09 0.13 -0.04 1.80 1.71 1xi0B1 ARG 58 HG2 0.02 0.07 -0.18 -0.04 1.67 1.54 1xi0B1 ARG 58 HG3 0.06 0.08 -0.10 -0.04 1.67 1.66 1xi0B1 ARG 58 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.08 1xi0B1 ARG 58 HD3 -0.01 -0.14 -0.05 -0.04 3.22 2.98 1xi0B1 PHE 59 H 0.33 0.84 0.42 -0.55 8.34 9.38 1xi0B1 PHE 59 HA 0.01 0.25 1.05 -0.75 4.62 5.18 1xi0B1 PHE 59 HB2 0.18 -0.03 -0.06 -0.04 3.15 3.20 1xi0B1 PHE 59 HB3 0.17 -0.05 -0.18 -0.04 3.06 2.95 1xi0B1 PHE 59 HD2 0.02 0.04 -0.33 -0.04 7.28 6.96 1xi0B1 PHE 59 HE2 -0.02 0.02 -0.14 -0.04 7.38 7.19 1xi0B1 PHE 59 HZ -0.04 0.02 -0.13 -0.04 7.32 7.12 1xi0B1 LEU 60 H 0.16 0.68 0.33 -0.55 8.37 8.99 1xi0B1 LEU 60 HA 0.09 0.37 0.96 -0.75 4.35 5.01 1xi0B1 LEU 60 HB2 0.03 -0.05 -0.09 -0.04 1.64 1.49 1xi0B1 LEU 60 HB3 0.01 0.01 0.12 -0.04 1.64 1.74 1xi0B1 LEU 60 HG -0.00 -0.03 -0.05 -0.04 1.64 1.51 1xi0B1 LEU 60 HD13 -0.04 0.05 -0.20 -0.04 0.93 0.69 1xi0B1 LEU 60 HD23 -0.00 -0.00 -0.14 -0.04 0.89 0.70 1xi0B1 SER 61 H -0.24 0.44 0.21 -0.55 8.46 8.33 1xi0B1 SER 61 HA -0.57 0.36 0.78 -0.75 4.49 4.31 1xi0B1 SER 61 HB2 -1.10 0.03 -0.09 -0.04 3.95 2.74 1xi0B1 SER 61 HB3 -2.55 0.03 -0.06 -0.04 3.93 1.30 1xi0B1 THR 62 H -0.23 0.19 0.29 -0.55 8.28 7.98 1xi0B1 THR 62 HA -0.07 0.14 0.48 -0.75 4.39 4.18 1xi0B1 THR 62 HB -0.05 0.06 0.15 -0.04 4.32 4.44 1xi0B1 THR 62 HG23 0.00 0.07 0.14 -0.04 1.22 1.39 1xi0B1 LYS 63 H -0.21 0.00 -0.44 -0.55 8.42 7.21 1xi0B1 LYS 63 HA -0.06 0.24 0.80 -0.75 4.32 4.55 1xi0B1 LYS 63 HB2 -0.11 0.01 0.01 -0.04 1.87 1.73 1xi0B1 LYS 63 HB3 -0.05 0.03 0.15 -0.04 1.79 1.89 1xi0B1 LYS 63 HG2 -0.04 0.05 -0.05 -0.04 1.46 1.38 1xi0B1 LYS 63 HG3 -0.07 -0.14 -0.17 -0.04 1.46 1.03 1xi0B1 LYS 63 HD2 -0.05 0.06 -0.22 -0.04 1.69 1.45 1xi0B1 LYS 63 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1xi0B1 LYS 63 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1xi0B1 LYS 63 HE3 -0.03 -0.09 -0.12 -0.04 2.99 2.71 1xi0B1 GLY 64 H -0.09 0.42 -0.35 -0.55 8.43 7.86 1xi0B1 GLY 64 HA2 -0.04 0.07 0.25 -0.51 4.01 3.78 1xi0B1 GLY 64 HA3 -0.03 0.07 0.29 -0.51 4.01 3.83 1xi0B1 GLU 65 H -0.13 -0.05 -0.25 -0.55 8.60 7.63 1xi0B1 GLU 65 HA 0.04 0.16 0.73 -0.75 4.29 4.47 1xi0B1 GLU 65 HB2 0.02 0.10 -0.01 -0.04 2.09 2.16 1xi0B1 GLU 65 HB3 0.01 -0.07 0.03 -0.04 1.99 1.91 1xi0B1 GLU 65 HG2 0.27 0.01 -0.22 -0.04 2.34 2.36 1xi0B1 GLU 65 HG3 0.12 -0.02 0.08 -0.04 2.34 2.47 1xi0B1 ARG 66 H 0.09 0.16 0.23 -0.55 8.46 8.39 1xi0B1 ARG 66 HA 0.15 0.36 1.07 -0.75 4.34 5.18 1xi0B1 ARG 66 HB2 0.07 0.13 0.14 -0.04 1.90 2.20 1xi0B1 ARG 66 HB3 0.08 -0.00 -0.07 -0.04 1.80 1.76 1xi0B1 ARG 66 HG2 0.05 -0.00 -0.11 -0.04 1.67 1.57 1xi0B1 ARG 66 HG3 0.04 -0.01 -0.33 -0.04 1.67 1.33 1xi0B1 ARG 66 HD2 0.03 0.11 -0.21 -0.04 3.22 3.11 1xi0B1 ARG 66 HD3 0.04 0.06 -0.33 -0.04 3.22 2.95 1xi0B1 ILE 67 H 0.23 0.63 0.34 -0.55 8.25 8.90 1xi0B1 ILE 67 HA 0.13 0.24 0.97 -0.75 4.18 4.76 1xi0B1 ILE 67 HB 0.18 -0.04 -0.06 -0.04 1.89 1.93 1xi0B1 ILE 67 HG12 0.12 -0.05 -0.03 -0.04 1.49 1.49 1xi0B1 ILE 67 HG13 0.25 -0.13 -0.82 -0.04 1.21 0.47 1xi0B1 ILE 67 HG23 0.05 0.04 -0.17 -0.04 0.93 0.81 1xi0B1 ILE 67 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 1xi0B1 THR 68 H 0.12 0.61 0.34 -0.55 8.28 8.79 1xi0B1 THR 68 HA 0.16 0.30 1.22 -0.75 4.39 5.32 1xi0B1 THR 68 HB 0.10 0.01 -0.16 -0.04 4.32 4.23 1xi0B1 THR 68 HG23 0.07 -0.02 -0.23 -0.04 1.22 1.00 1xi0B1 VAL 69 H 0.13 0.62 0.33 -0.55 8.24 8.77 1xi0B1 VAL 69 HA 0.07 0.27 1.02 -0.75 4.13 4.73 1xi0B1 VAL 69 HB 0.21 -0.03 0.16 -0.04 2.12 2.42 1xi0B1 VAL 69 HG13 0.03 0.00 -0.20 -0.04 0.97 0.77 1xi0B1 VAL 69 HG23 0.04 -0.01 -0.18 -0.04 0.95 0.76 1xi0B1 ALA 70 H -0.01 0.87 0.29 -0.55 8.40 9.01 1xi0B1 ALA 70 HA -0.10 0.24 1.06 -0.75 4.34 4.78 1xi0B1 ALA 70 HB3 -0.24 -0.03 -0.11 -0.04 1.41 0.99 1xi0B1 VAL 71 H -0.24 0.65 0.34 -0.55 8.24 8.43 1xi0B1 VAL 71 HA -0.60 0.34 1.05 -0.75 4.13 4.17 1xi0B1 VAL 71 HB -0.12 0.04 0.03 -0.04 2.12 2.03 1xi0B1 VAL 71 HG13 -0.09 -0.02 -0.25 -0.04 0.97 0.57 1xi0B1 VAL 71 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1xi0B1 GLY 72 H -0.83 0.60 0.34 -0.55 8.43 7.99 1xi0B1 GLY 72 HA2 -0.29 0.04 0.41 -0.51 4.01 3.66 1xi0B1 GLY 72 HA3 -0.52 0.11 0.50 -0.51 4.01 3.59 1xi0B1 VAL 73 H 0.06 0.41 0.23 -0.55 8.24 8.39 1xi0B1 VAL 73 HA 0.04 0.26 0.78 -0.75 4.13 4.46 1xi0B1 VAL 73 HB -0.35 -0.10 0.14 -0.04 2.12 1.76 1xi0B1 VAL 73 HG13 -0.74 -0.02 -0.37 -0.04 0.97 -0.19 1xi0B1 VAL 73 HG23 -0.27 0.02 -0.25 -0.04 0.95 0.41 1xi0B1 HIS 74 H 0.28 0.92 0.13 -0.55 8.41 9.20 1xi0B1 HIS 74 HA -0.01 0.05 0.93 -0.75 4.63 4.84 1xi0B1 HIS 74 HB2 -0.31 -0.05 -0.17 -0.04 3.26 2.69 1xi0B1 HIS 74 HB3 -0.07 0.21 0.06 -0.04 3.20 3.35 1xi0B1 HIS 74 HD2 -0.08 0.11 -0.20 -0.04 6.97 6.76 1xi0B1 HIS 74 HE1 -0.09 -0.04 -0.03 -0.04 7.75 7.54 1xi0B1 ASN 75 H -0.56 0.15 0.05 -0.55 8.53 7.63 1xi0B1 ASN 75 HA -0.42 0.02 0.30 -0.75 4.76 3.90 1xi0B1 TYR 76 H -0.48 -0.04 -0.41 -0.55 8.29 6.81 1xi0B1 TYR 76 HA -0.12 -0.06 0.16 -0.75 4.56 3.79 1xi0B1 TYR 76 HB2 0.03 0.25 0.10 -0.04 3.06 3.41 1xi0B1 TYR 76 HB3 0.12 -0.02 0.15 -0.04 2.98 3.19 1xi0B1 TYR 76 HD2 0.10 0.10 -0.17 -0.04 7.15 7.14 1xi0B1 TYR 76 HE2 0.04 0.01 -0.02 -0.04 6.85 6.83 1xi0B1 LYS 77 H 0.02 0.50 -0.43 -0.55 8.42 7.95 1xi0B1 LYS 77 HA 0.07 0.13 0.95 -0.75 4.32 4.71 1xi0B1 LYS 77 HB2 0.08 0.09 0.12 -0.04 1.87 2.12 1xi0B1 LYS 77 HB3 0.04 0.13 0.08 -0.04 1.79 2.00 1xi0B1 LYS 77 HG2 0.06 -0.02 0.07 -0.04 1.46 1.53 1xi0B1 LYS 77 HG3 0.10 0.01 -0.19 -0.04 1.46 1.33 1xi0B1 LYS 77 HD2 0.06 0.03 0.03 -0.04 1.69 1.77 1xi0B1 LYS 77 HD3 0.04 0.04 0.06 -0.04 1.68 1.78 1xi0B1 LYS 77 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 1xi0B1 LYS 77 HE3 0.06 -0.01 0.02 -0.04 2.99 3.01 1xi0B1 ARG 78 H -0.06 0.15 0.14 -0.55 8.46 8.15 1xi0B1 ARG 78 HA -0.07 0.08 0.61 -0.75 4.34 4.20 1xi0B1 ARG 78 HB2 -0.70 0.02 0.08 -0.04 1.90 1.26 1xi0B1 ARG 78 HB3 -0.21 -0.05 0.09 -0.04 1.80 1.59 1xi0B1 ARG 78 HG2 -0.69 -0.06 0.08 -0.04 1.67 0.96 1xi0B1 ARG 78 HG3 -0.24 0.04 0.18 -0.04 1.67 1.61 1xi0B1 ARG 78 HD2 -0.83 0.14 -0.39 -0.04 3.22 2.10 1xi0B1 ARG 78 HD3 -0.67 -0.13 0.03 -0.04 3.22 2.40 1xi0B1 TRP 79 H -0.24 0.57 0.41 -0.55 7.97 8.16 1xi0B1 TRP 79 HA -0.09 0.29 0.50 -0.75 4.62 4.57 1xi0B1 TRP 79 HB2 -0.12 -0.06 0.22 -0.04 3.23 3.23 1xi0B1 TRP 79 HB3 -0.08 0.14 -0.02 -0.04 3.23 3.22 1xi0B1 TRP 79 HD1 -0.03 -0.08 -0.43 -0.04 7.22 6.64 1xi0B1 TRP 79 HE1 -0.00 0.07 -0.38 -0.04 10.20 9.84 1xi0B1 TRP 79 HE3 -0.21 0.16 -0.37 -0.04 7.59 7.13 1xi0B1 TRP 79 HZ2 -0.18 -0.02 -0.33 -0.04 7.44 6.87 1xi0B1 TRP 79 HZ3 -0.80 -0.03 -0.37 -0.04 7.13 5.89 1xi0B1 TRP 79 HH2 -1.29 -0.03 -0.27 -0.04 7.19 5.56 1xi0B1 CYS 80 H 0.27 0.23 0.21 -0.55 8.50 8.66 1xi0B1 CYS 80 HA -0.34 0.33 0.71 -0.75 4.58 4.52 1xi0B1 CYS 80 HB2 0.01 -0.04 0.09 -0.04 2.97 2.99 1xi0B1 CYS 80 HB3 0.18 0.04 -0.16 -0.04 2.97 2.98 1xi0B1 ASP 81 H -0.04 0.51 0.32 -0.55 8.40 8.63 1xi0B1 ASP 81 HA -0.32 0.09 0.44 -0.75 4.63 4.09 1xi0B1 ASP 81 HB2 0.15 0.15 -0.24 -0.04 2.71 2.73 1xi0B1 ASP 81 HB3 0.21 -0.08 -0.17 -0.04 2.70 2.62 1xi0B1 VAL 82 H 0.07 0.29 0.08 -0.55 8.24 8.14 1xi0B1 VAL 82 HA 0.12 0.37 0.97 -0.75 4.13 4.84 1xi0B1 VAL 82 HB 0.31 -0.04 -0.05 -0.04 2.12 2.31 1xi0B1 VAL 82 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 1xi0B1 VAL 82 HG23 0.11 -0.01 -0.33 -0.04 0.95 0.68 1xi0B1 VAL 83 H 0.11 0.47 0.23 -0.55 8.24 8.50 1xi0B1 VAL 83 HA 0.09 0.18 0.92 -0.75 4.13 4.56 1xi0B1 VAL 83 HB 0.07 -0.08 0.04 -0.04 2.12 2.11 1xi0B1 VAL 83 HG13 0.03 0.05 -0.06 -0.04 0.97 0.95 1xi0B1 VAL 83 HG23 0.06 0.01 -0.24 -0.04 0.95 0.74 1xi0B1 THR 84 H 0.07 0.18 0.11 -0.55 8.28 8.09 1xi0B1 THR 84 HA 0.08 0.23 1.04 -0.75 4.39 4.99 1xi0B1 THR 84 HB 0.07 -0.09 0.17 -0.04 4.32 4.42 1xi0B1 THR 84 HG23 0.04 0.03 -0.25 -0.04 1.22 1.00 1xi0B1 GLY 85 H 0.08 0.10 0.23 -0.55 8.43 8.29 1xi0B1 GLY 85 HA2 0.05 0.01 0.40 -0.51 4.01 3.97 1xi0B1 GLY 85 HA3 0.04 -0.01 0.41 -0.51 4.01 3.95 1xi0B1 LEU 86 H 0.07 0.31 -0.06 -0.55 8.37 8.14 1xi0B1 LEU 86 HA 0.04 0.08 0.58 -0.75 4.35 4.29 1xi0B1 LEU 86 HB2 0.06 -0.07 -0.11 -0.04 1.64 1.48 1xi0B1 LEU 86 HB3 0.04 0.15 -0.02 -0.04 1.64 1.77 1xi0B1 LEU 86 HG 0.07 -0.01 -0.35 -0.04 1.64 1.30 1xi0B1 LEU 86 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.68 1xi0B1 LEU 86 HD23 0.04 0.00 -0.17 -0.04 0.89 0.72 1xi0B1 LYS 87 H 0.03 0.08 0.18 -0.55 8.42 8.14 1xi0B1 LYS 87 HA 0.02 0.17 0.48 -0.75 4.32 4.24 1xi0B1 PRO 88 HA 0.02 0.13 0.34 -0.51 4.44 4.41 1xi0B1 PRO 88 HB2 0.01 0.00 -0.01 -0.04 2.28 2.25 1xi0B1 PRO 88 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1xi0B1 PRO 88 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 1xi0B1 PRO 88 HG3 0.01 0.11 0.08 -0.04 2.03 2.18 1xi0B1 PRO 88 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1xi0B1 PRO 88 HD3 0.02 0.17 0.24 -0.04 3.65 4.03 1xi0B1 ASP 89 H 0.02 0.05 -0.41 -0.55 8.40 7.50 1xi0B1 ASP 89 HA 0.02 0.21 0.73 -0.75 4.63 4.83 1xi0B1 ASP 89 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 1xi0B1 ASP 89 HB3 0.01 0.02 -0.03 -0.04 2.70 2.66 1xi0B1 GLU 90 H 0.02 0.43 -0.46 -0.55 8.60 8.05 1xi0B1 GLU 90 HA 0.02 0.11 0.65 -0.75 4.29 4.32 1xi0B1 GLU 90 HB2 0.03 0.07 0.18 -0.04 2.09 2.33 1xi0B1 GLU 90 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1xi0B1 GLU 90 HG2 0.01 0.08 -0.02 -0.04 2.34 2.36 1xi0B1 GLU 90 HG3 0.02 -0.06 -0.06 -0.04 2.34 2.20 1xi0B1 THR 91 H 0.03 0.31 -0.14 -0.55 8.28 7.92 1xi0B1 THR 91 HA 0.03 0.25 0.46 -0.75 4.39 4.37 1xi0B1 THR 91 HB 0.02 -0.10 0.10 -0.04 4.32 4.29 1xi0B1 THR 91 HG23 0.02 0.07 -0.12 -0.04 1.22 1.15 1xi0B1 ALA 92 H 0.02 0.24 0.06 -0.55 8.40 8.18 1xi0B1 ALA 92 HA 0.06 0.09 0.33 -0.75 4.34 4.07 1xi0B1 ALA 92 HB3 0.02 0.03 -0.06 -0.04 1.41 1.35 1xi0B1 LEU 93 H 0.05 0.07 -0.28 -0.55 8.37 7.67 1xi0B1 LEU 93 HA 0.12 0.09 0.30 -0.75 4.35 4.10 1xi0B1 LEU 93 HB2 0.07 -0.00 0.03 -0.04 1.64 1.69 1xi0B1 LEU 93 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.60 1xi0B1 LEU 93 HG 0.11 0.03 0.01 -0.04 1.64 1.74 1xi0B1 LEU 93 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1xi0B1 LEU 93 HD23 0.06 0.02 -0.23 -0.04 0.89 0.70 1xi0B1 VAL 94 H 0.05 0.07 -0.62 -0.55 8.24 7.20 1xi0B1 VAL 94 HA 0.05 0.14 0.54 -0.75 4.13 4.11 1xi0B1 VAL 94 HB 0.03 0.08 0.06 -0.04 2.12 2.26 1xi0B1 VAL 94 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 1xi0B1 VAL 94 HG23 0.03 0.03 0.04 -0.04 0.95 1.01 1xi0B1 ILE 95 H 0.05 0.49 -0.08 -0.55 8.25 8.16 1xi0B1 ILE 95 HA -0.01 0.09 0.34 -0.75 4.18 3.84 1xi0B1 ILE 95 HB 0.09 -0.09 0.00 -0.04 1.89 1.85 1xi0B1 ILE 95 HG12 0.04 0.23 -0.26 -0.04 1.49 1.46 1xi0B1 ILE 95 HG13 0.06 -0.04 -0.22 -0.04 1.21 0.97 1xi0B1 ILE 95 HG23 0.14 -0.01 -0.30 -0.04 0.93 0.71 1xi0B1 ILE 95 HD13 0.00 -0.00 -0.17 -0.04 0.88 0.67 1xi0B1 ASN 96 H 0.11 0.64 -0.04 -0.55 8.53 8.69 1xi0B1 ASN 96 HA 0.24 -0.03 0.15 -0.75 4.76 4.36 1xi0B1 ASN 96 HB2 0.14 0.04 -0.02 -0.04 2.88 3.00 1xi0B1 ASN 96 HB3 0.16 0.08 -0.14 -0.04 2.79 2.85 1xi0B1 ASN 96 HD21 0.22 0.04 -0.38 -0.04 7.03 6.87 1xi0B1 ASN 96 HD22 0.22 -0.06 -0.32 -0.04 7.74 7.54 1xi0B1 PRO 97 HA -0.99 0.00 0.42 -0.51 4.44 3.36 1xi0B1 PRO 97 HB2 0.04 0.12 -0.08 -0.04 2.28 2.32 1xi0B1 PRO 97 HB3 0.19 -0.03 0.04 -0.04 2.02 2.19 1xi0B1 PRO 97 HG2 0.19 0.21 0.04 -0.04 2.03 2.43 1xi0B1 PRO 97 HG3 0.40 -0.10 -0.06 -0.04 2.03 2.23 1xi0B1 PRO 97 HD2 0.05 0.29 -0.75 -0.04 3.68 3.24 1xi0B1 PRO 97 HD3 0.11 0.01 -0.21 -0.04 3.65 3.52 1xi0B1 GLN 98 H -0.10 0.59 -0.45 -0.55 8.47 7.97 1xi0B1 GLN 98 HA -0.14 0.12 0.42 -0.75 4.36 4.01 1xi0B1 GLN 98 HB2 -0.35 0.07 -0.03 -0.04 2.15 1.80 1xi0B1 GLN 98 HB3 -0.23 -0.02 -0.03 -0.04 2.02 1.69 1xi0B1 GLN 98 HG2 -0.07 -0.02 0.02 -0.04 2.40 2.29 1xi0B1 GLN 98 HG3 -0.07 0.29 0.16 -0.04 2.39 2.73 1xi0B1 GLN 98 HE21 -0.03 -0.09 -0.07 -0.04 6.97 6.74 1xi0B1 GLN 98 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 1xi0B1 TYR 99 H -0.11 0.43 -0.52 -0.55 8.29 7.54 1xi0B1 TYR 99 HA -0.43 -0.13 0.35 -0.75 4.56 3.60 1xi0B1 TYR 99 HB2 -0.71 0.13 -0.14 -0.04 3.06 2.29 1xi0B1 TYR 99 HB3 -0.91 -0.04 -0.06 -0.04 2.98 1.94 1xi0B1 TYR 99 HD2 -0.30 0.14 -0.14 -0.04 7.15 6.81 1xi0B1 TYR 99 HE2 -0.01 -0.02 -0.28 -0.04 6.85 6.50 1xi0B1 TYR 100 H -0.22 0.54 -0.43 -0.55 8.29 7.63 1xi0B1 TYR 100 HA -0.08 0.10 0.89 -0.75 4.56 4.72 1xi0B1 TYR 100 HB2 -0.62 0.13 -0.01 -0.04 3.06 2.52 1xi0B1 TYR 100 HB3 0.04 -0.03 -0.01 -0.04 2.98 2.94 1xi0B1 TYR 100 HD2 -0.60 0.04 -0.07 -0.04 7.15 6.48 1xi0B1 TYR 100 HE2 -0.18 0.05 -0.17 -0.04 6.85 6.51 1xi0B1 ASN 101 H 0.26 0.15 0.11 -0.55 8.53 8.50 1xi0B1 ASN 101 HA 0.16 0.02 0.31 -0.75 4.76 4.49 1xi0B1 ASN 101 HB2 0.19 0.20 -0.02 -0.04 2.88 3.22 1xi0B1 ASN 101 HB3 0.17 0.02 0.14 -0.04 2.79 3.08 1xi0B1 ASN 101 HD21 0.59 -0.02 -0.06 -0.04 7.03 7.50 1xi0B1 ASN 101 HD22 0.38 0.08 -0.11 -0.04 7.74 8.05 1xi0B1 ASN 102 H 0.02 -0.01 -0.22 -0.55 8.53 7.77 1xi0B1 ASN 102 HA -0.03 -0.15 0.25 -0.75 4.76 4.08 1xi0B1 ASN 102 HB2 0.02 0.20 0.11 -0.04 2.88 3.16 1xi0B1 ASN 102 HB3 -0.00 -0.01 0.08 -0.04 2.79 2.81 1xi0B1 ASN 102 HD21 0.04 0.00 -0.09 -0.04 7.03 6.94 1xi0B1 ASN 102 HD22 0.04 0.11 -0.17 -0.04 7.74 7.67 1xi0B1 GLY 103 H -0.09 -0.04 -0.23 -0.55 8.43 7.53 1xi0B1 GLY 103 HA2 -0.03 0.23 0.74 -0.51 4.01 4.44 1xi0B1 GLY 103 HA3 -0.08 0.05 0.33 -0.51 4.01 3.80 1xi0B1 GLY 104 H -0.08 -0.15 -0.11 -0.55 8.43 7.54 1xi0B1 GLY 104 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 1xi0B1 GLY 104 HA3 -0.07 0.29 0.87 -0.51 4.01 4.60 1xi0B1 ARG 105 H -0.28 0.69 0.04 -0.55 8.46 8.35 1xi0B1 ARG 105 HA -0.44 0.24 0.92 -0.75 4.34 4.30 1xi0B1 ARG 105 HB2 -1.14 0.02 -0.39 -0.04 1.90 0.35 1xi0B1 ARG 105 HB3 -0.83 -0.05 -0.00 -0.04 1.80 0.88 1xi0B1 ARG 105 HG2 -0.36 0.05 -0.22 -0.04 1.67 1.10 1xi0B1 ARG 105 HG3 -0.40 0.05 -0.37 -0.04 1.67 0.92 1xi0B1 ARG 105 HD2 -1.10 0.03 -0.25 -0.04 3.22 1.87 1xi0B1 ARG 105 HD3 -0.65 -0.04 -0.18 -0.04 3.22 2.31 1xi0B1 ASP 106 H -0.21 0.02 0.00 -0.55 8.40 7.67 1xi0B1 ASP 106 HA -0.41 0.32 0.40 -0.75 4.63 4.20 1xi0B1 ASP 106 HB2 -0.08 -0.03 0.03 -0.04 2.71 2.59 1xi0B1 ASP 106 HB3 -0.16 0.09 -0.04 -0.04 2.70 2.54 1xi0B1 TYR 107 H 0.06 0.11 -0.32 -0.55 8.29 7.58 1xi0B1 TYR 107 HA -0.20 0.08 0.35 -0.75 4.56 4.03 1xi0B1 TYR 107 HB2 -0.11 0.06 0.02 -0.04 3.06 2.99 1xi0B1 TYR 107 HB3 -0.12 -0.02 0.02 -0.04 2.98 2.82 1xi0B1 TYR 107 HD2 -0.11 -0.05 -0.19 -0.04 7.15 6.77 1xi0B1 TYR 107 HE2 -0.08 0.14 0.02 -0.04 6.85 6.89 1xi0B1 VAL 108 H -0.81 0.35 -0.36 -0.55 8.24 6.87 1xi0B1 VAL 108 HA -0.37 0.08 0.50 -0.75 4.13 3.58 1xi0B1 ARG 109 H -0.55 0.30 -0.13 -0.55 8.46 7.53 1xi0B1 ARG 109 HA -1.22 0.02 0.32 -0.75 4.34 2.71 1xi0B1 ARG 109 HB2 -2.08 -0.06 -0.03 -0.04 1.90 -0.31 1xi0B1 ARG 109 HB3 -0.95 0.18 0.18 -0.04 1.80 1.17 1xi0B1 ARG 109 HG2 -1.17 0.02 -0.38 -0.04 1.67 0.10 1xi0B1 ARG 109 HG3 -2.60 -0.04 -0.20 -0.04 1.67 -1.22 1xi0B1 ARG 109 HD2 -0.35 -0.04 -0.18 -0.04 3.22 2.61 1xi0B1 ARG 109 HD3 -1.13 -0.05 -0.19 -0.04 3.22 1.80 1xi0B1 GLU 110 H -0.56 0.44 -0.08 -0.55 8.60 7.86 1xi0B1 GLU 110 HA -1.00 0.03 0.34 -0.75 4.29 2.91 1xi0B1 GLU 110 HB2 -0.23 0.06 0.02 -0.04 2.09 1.90 1xi0B1 GLU 110 HB3 -0.24 -0.01 0.03 -0.04 1.99 1.73 1xi0B1 GLU 110 HG2 -0.54 -0.04 -0.01 -0.04 2.34 1.71 1xi0B1 GLU 110 HG3 -0.50 0.25 0.07 -0.04 2.34 2.13 1xi0B1 LYS 111 H -0.24 0.25 -0.65 -0.55 8.42 7.23 1xi0B1 LYS 111 HA -0.05 0.00 0.37 -0.75 4.32 3.89 1xi0B1 LYS 111 HB2 -0.06 0.17 0.15 -0.04 1.87 2.09 1xi0B1 LYS 111 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.73 1xi0B1 LYS 111 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 1xi0B1 LYS 111 HG3 -0.08 0.36 0.25 -0.04 1.46 1.95 1xi0B1 LYS 111 HD2 -0.04 -0.01 0.11 -0.04 1.69 1.71 1xi0B1 LYS 111 HD3 0.03 -0.04 0.06 -0.04 1.68 1.68 1xi0B1 LYS 111 HE2 0.10 -0.02 -0.00 -0.04 2.99 3.03 1xi0B1 LYS 111 HE3 0.15 -0.03 -0.09 -0.04 2.99 2.99 1xi0B1 GLN 112 H -0.10 0.40 -0.32 -0.55 8.47 7.90 1xi0B1 GLN 112 HA 0.18 0.02 0.33 -0.75 4.36 4.14 1xi0B1 GLN 112 HB2 0.04 0.09 0.07 -0.04 2.15 2.31 1xi0B1 GLN 112 HB3 0.07 0.02 0.13 -0.04 2.02 2.19 1xi0B1 GLN 112 HG2 0.15 0.02 0.02 -0.04 2.40 2.55 1xi0B1 GLN 112 HG3 -0.01 0.10 -0.29 -0.04 2.39 2.15 1xi0B1 GLN 112 HE21 0.10 -0.09 0.02 -0.04 6.97 6.96 1xi0B1 GLN 112 HE22 0.15 0.41 0.05 -0.04 7.69 8.26 1xi0B1 LEU 113 H 0.11 0.01 -0.00 -0.55 8.37 7.94 1xi0B1 LEU 113 HA 0.06 0.09 0.48 -0.75 4.35 4.23 1xi0B1 LEU 113 HB2 0.13 -0.09 0.09 -0.04 1.64 1.73 1xi0B1 LEU 113 HB3 0.13 0.13 0.09 -0.04 1.64 1.94 1xi0B1 LEU 113 HG 0.03 0.02 0.08 -0.04 1.64 1.73 1xi0B1 LEU 113 HD13 0.06 0.03 0.10 -0.04 0.93 1.08 1xi0B1 LEU 113 HD23 0.06 0.03 0.02 -0.04 0.89 0.96 1xi0B1 ALA 114 H 0.05 0.15 0.25 -0.55 8.40 8.31 1xi0B1 ALA 114 HA -0.16 0.16 0.63 -0.75 4.34 4.22 1xi0B1 ALA 114 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1xi0B1 GLU 115 H 0.13 0.18 -0.02 -0.55 8.60 8.35 1xi0B1 GLU 115 HA 0.14 0.36 0.73 -0.75 4.29 4.76 1xi0B1 TYR 116 H 0.10 0.65 0.34 -0.55 8.29 8.82 1xi0B1 TYR 116 HA 0.02 0.09 0.59 -0.75 4.56 4.50 1xi0B1 TYR 116 HB2 0.05 0.13 -0.11 -0.04 3.06 3.09 1xi0B1 TYR 116 HB3 0.03 -0.07 -0.15 -0.04 2.98 2.75 1xi0B1 TYR 116 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.04 1xi0B1 TYR 116 HE2 0.01 0.05 0.05 -0.04 6.85 6.92 1xi0B1 SER 117 H -0.70 0.30 0.23 -0.55 8.46 7.74 1xi0B1 SER 117 HA -0.35 0.29 1.01 -0.75 4.49 4.68 1xi0B1 SER 117 HB2 -0.19 0.05 0.03 -0.04 3.95 3.81 1xi0B1 SER 117 HB3 -0.17 -0.05 -0.11 -0.04 3.93 3.56 1xi0B1 VAL 118 H -0.25 0.76 0.42 -0.55 8.24 8.63 1xi0B1 VAL 118 HA -0.18 0.14 0.71 -0.75 4.13 4.04 1xi0B1 VAL 118 HB -0.18 0.06 -0.14 -0.04 2.12 1.82 1xi0B1 VAL 118 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.74 1xi0B1 VAL 118 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1xi0B1 THR 119 H -0.05 0.27 0.13 -0.55 8.28 8.08 1xi0B1 THR 119 HA -0.03 0.22 0.77 -0.75 4.39 4.59 1xi0B1 THR 119 HB -0.02 0.01 0.07 -0.04 4.32 4.33 1xi0B1 THR 119 HG23 -0.00 0.05 -0.30 -0.04 1.22 0.92 1xi0B1 SER 120 H 0.02 0.70 0.15 -0.55 8.46 8.79 1xi0B1 SER 120 HA 0.03 0.10 0.39 -0.75 4.49 4.26 1xi0B1 SER 120 HB2 0.06 -0.06 0.20 -0.04 3.95 4.10 1xi0B1 SER 120 HB3 0.06 0.11 0.15 -0.04 3.93 4.21 1xi0B1 ALA 121 H 0.03 0.14 0.17 -0.55 8.40 8.20 1xi0B1 ALA 121 HA 0.02 0.17 0.45 -0.75 4.34 4.23 1xi0B1 ALA 121 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1xi0B1 ILE 122 H 0.04 -0.07 -0.38 -0.55 8.25 7.28 1xi0B1 ILE 122 HA 0.02 0.32 0.93 -0.75 4.18 4.70 1xi0B1 ILE 122 HB 0.03 0.08 0.16 -0.04 1.89 2.11 1xi0B1 ILE 122 HG12 0.06 -0.16 0.01 -0.04 1.49 1.36 1xi0B1 ILE 122 HG13 0.06 -0.01 -0.14 -0.04 1.21 1.09 1xi0B1 ILE 122 HG23 0.03 0.00 -0.07 -0.04 0.93 0.85 1xi0B1 ILE 122 HD13 0.05 0.02 -0.00 -0.04 0.88 0.90 1xi0B1 GLY 123 H 0.03 0.45 -0.47 -0.55 8.43 7.89 1xi0B1 GLY 123 HA2 0.02 0.06 0.20 -0.51 4.01 3.78 1xi0B1 GLY 123 HA3 0.03 0.17 0.61 -0.51 4.01 4.31 1xi0B1 THR 124 H 0.06 -0.04 -0.20 -0.55 8.28 7.54 1xi0B1 THR 124 HA 0.07 0.26 0.64 -0.75 4.39 4.60 1xi0B1 THR 124 HB 0.13 -0.16 0.10 -0.04 4.32 4.35 1xi0B1 THR 124 HG23 0.17 0.01 -0.20 -0.04 1.22 1.17 1xi0B1 LYS 125 H 0.01 0.66 0.27 -0.55 8.42 8.80 1xi0B1 LYS 125 HA -0.06 0.21 1.04 -0.75 4.32 4.76 1xi0B1 LYS 125 HB2 -0.04 0.00 0.04 -0.04 1.87 1.83 1xi0B1 LYS 125 HB3 -0.04 -0.11 0.17 -0.04 1.79 1.77 1xi0B1 LYS 125 HG2 -0.10 -0.04 -0.28 -0.04 1.46 1.00 1xi0B1 LYS 125 HG3 -0.11 0.13 -0.11 -0.04 1.46 1.33 1xi0B1 LYS 125 HD2 -0.06 0.00 -0.12 -0.04 1.69 1.47 1xi0B1 LYS 125 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.48 1xi0B1 LYS 125 HE2 -0.08 -0.02 -0.13 -0.04 2.99 2.72 1xi0B1 LYS 125 HE3 -0.11 -0.00 -0.16 -0.04 2.99 2.67 1xi0B1 VAL 126 H -0.14 0.84 0.47 -0.55 8.24 8.86 1xi0B1 VAL 126 HA -0.42 0.30 1.07 -0.75 4.13 4.33 1xi0B1 VAL 126 HB -0.20 -0.06 0.04 -0.04 2.12 1.86 1xi0B1 VAL 126 HG13 -0.68 0.01 -0.15 -0.04 0.97 0.11 1xi0B1 VAL 126 HG23 -0.18 0.01 -0.22 -0.04 0.95 0.52 1xi0B1 GLU 127 H -0.33 0.52 0.35 -0.55 8.60 8.59 1xi0B1 GLU 127 HA -0.18 0.25 1.21 -0.75 4.29 4.81 1xi0B1 GLU 127 HB2 -0.15 -0.07 0.01 -0.04 2.09 1.84 1xi0B1 GLU 127 HB3 -0.12 0.02 0.03 -0.04 1.99 1.89 1xi0B1 GLU 127 HG2 -0.14 -0.00 -0.17 -0.04 2.34 1.99 1xi0B1 GLU 127 HG3 -0.15 0.02 -0.29 -0.04 2.34 1.88 1xi0B1 VAL 128 H -0.06 0.69 0.34 -0.55 8.24 8.65 1xi0B1 VAL 128 HA -0.12 0.28 0.92 -0.75 4.13 4.46 1xi0B1 VAL 128 HB 0.06 -0.05 0.03 -0.04 2.12 2.12 1xi0B1 VAL 128 HG13 -0.12 0.01 -0.18 -0.04 0.97 0.63 1xi0B1 VAL 128 HG23 -0.05 -0.01 -0.28 -0.04 0.95 0.57 1xi0B1 VAL 129 H -0.10 0.56 0.28 -0.55 8.24 8.43 1xi0B1 VAL 129 HA 0.05 0.22 1.13 -0.75 4.13 4.77 1xi0B1 TYR 130 H 0.26 0.82 0.35 -0.55 8.29 9.17 1xi0B1 TYR 130 HA 0.01 0.05 0.87 -0.75 4.56 4.73 1xi0B1 TYR 130 HB2 0.02 0.11 0.30 -0.04 3.06 3.45 1xi0B1 TYR 130 HB3 0.02 -0.10 -0.13 -0.04 2.98 2.73 1xi0B1 TYR 130 HD2 0.01 0.16 -0.11 -0.04 7.15 7.18 1xi0B1 TYR 130 HE2 -0.03 -0.01 -0.22 -0.04 6.85 6.54 1xi0B1 THR 131 H 0.03 0.32 0.29 -0.55 8.28 8.36 1xi0B1 THR 131 HA 0.04 0.10 0.56 -0.75 4.39 4.33 1xi0B1 THR 131 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 1xi0B1 THR 131 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1xi0B1 VAL 132 H 0.14 0.39 -0.12 -0.55 8.24 8.10 1xi0B1 VAL 132 HA 0.06 0.10 0.63 -0.75 4.13 4.17 1xi0B1 VAL 132 HB 0.08 -0.11 0.25 -0.04 2.12 2.29 1xi0B1 VAL 132 HG13 0.05 0.03 0.04 -0.04 0.97 1.05 1xi0B1 VAL 132 HG23 0.04 0.00 -0.12 -0.04 0.95 0.84 1xi0B1 ALA 133 H 0.08 0.20 0.01 -0.55 8.40 8.14 1xi0B1 ALA 133 HA 0.03 0.15 0.69 -0.75 4.34 4.45 1xi0B1 ALA 133 HB3 0.02 0.03 0.14 -0.04 1.41 1.55 1xi0B1 GLU 134 H 0.05 0.09 -0.23 -0.55 8.60 7.96 1xi0B1 GLU 134 HA 0.05 0.26 0.97 -0.75 4.29 4.81 1xi0B1 GLY 135 H 0.05 0.17 0.16 -0.55 8.43 8.27 1xi0B1 GLY 135 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 1xi0B1 GLY 135 HA3 -0.01 0.12 0.73 -0.51 4.01 4.34 1xi0B1 ASN 136 H -0.10 0.10 0.18 -0.55 8.53 8.16 1xi0B1 ASN 136 HA -0.57 0.16 0.84 -0.75 4.76 4.44 1xi0B1 ASN 137 H -0.03 0.02 -0.03 -0.55 8.53 7.94 1xi0B1 ASN 137 HA 0.01 0.22 0.88 -0.75 4.76 5.12 1xi0B1 ASN 137 HB2 0.00 -0.04 0.19 -0.04 2.88 2.99 1xi0B1 ASN 137 HB3 0.01 0.03 0.10 -0.04 2.79 2.88 1xi0B1 ASN 137 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.94 1xi0B1 ASN 137 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.68 1xi0B1 LEU 138 H 0.09 0.32 -0.12 -0.55 8.37 8.11 1xi0B1 LEU 138 HA 0.12 0.16 0.49 -0.75 4.35 4.36 1xi0B1 LEU 138 HB2 0.18 -0.01 0.06 -0.04 1.64 1.82 1xi0B1 LEU 138 HB3 0.32 -0.01 0.06 -0.04 1.64 1.97 1xi0B1 LEU 138 HG 0.16 -0.05 -0.31 -0.04 1.64 1.39 1xi0B1 LEU 138 HD13 0.17 -0.02 -0.12 -0.04 0.93 0.92 1xi0B1 LEU 138 HD23 0.08 0.02 -0.28 -0.04 0.89 0.67 1xi0B1 GLU 139 H 0.17 0.45 0.38 -0.55 8.60 9.05 1xi0B1 GLU 139 HA 0.04 0.19 0.93 -0.75 4.29 4.70 1xi0B1 GLU 139 HB2 0.05 -0.10 0.04 -0.04 2.09 2.04 1xi0B1 GLU 139 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 1xi0B1 GLU 139 HG2 0.04 0.04 -0.08 -0.04 2.34 2.30 1xi0B1 GLU 139 HG3 0.05 0.16 -0.38 -0.04 2.34 2.12 1xi0B1 ALA 140 H -0.05 0.78 0.42 -0.55 8.40 9.01 1xi0B1 ALA 140 HA -0.14 -0.05 0.95 -0.75 4.34 4.35 1xi0B1 ALA 140 HB3 -0.70 0.01 -0.18 -0.04 1.41 0.50 1xi0B1 ASN 141 H -0.10 0.64 0.40 -0.55 8.53 8.92 1xi0B1 ASN 141 HA 0.08 0.22 1.16 -0.75 4.76 5.46 1xi0B1 ASN 141 HB2 -0.08 -0.02 0.13 -0.04 2.88 2.87 1xi0B1 ASN 141 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 1xi0B1 ASN 141 HD21 -0.06 0.01 -0.05 -0.04 7.03 6.89 1xi0B1 ASN 141 HD22 -0.14 -0.01 -0.03 -0.04 7.74 7.53 1xi0B1 VAL 142 H 0.07 0.64 0.37 -0.55 8.24 8.77 1xi0B1 VAL 142 HA -0.17 0.33 1.03 -0.75 4.13 4.57 1xi0B1 VAL 142 HB -0.04 -0.07 0.13 -0.04 2.12 2.10 1xi0B1 VAL 142 HG13 -0.53 0.00 -0.14 -0.04 0.97 0.26 1xi0B1 VAL 142 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.74 1xi0B1 ILE 143 H -0.25 0.51 0.22 -0.55 8.25 8.18 1xi0B1 ILE 143 HA -0.04 0.30 1.26 -0.75 4.18 4.94 1xi0B1 ILE 143 HB -0.14 -0.07 0.08 -0.04 1.89 1.71 1xi0B1 ILE 143 HG12 -0.16 0.02 -0.09 -0.04 1.49 1.22 1xi0B1 ILE 143 HG13 -0.05 0.02 -0.31 -0.04 1.21 0.83 1xi0B1 ILE 143 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 1xi0B1 ILE 143 HD13 -0.12 0.01 -0.24 -0.04 0.88 0.49 1xi0B1 PHE 144 H 0.07 0.61 0.41 -0.55 8.34 8.88 1xi0B1 PHE 144 HA -0.20 0.30 0.96 -0.75 4.62 4.93 1xi0B1 PHE 144 HB2 -0.13 -0.12 0.23 -0.04 3.15 3.09 1xi0B1 PHE 144 HB3 -0.17 0.03 0.04 -0.04 3.06 2.92 1xi0B1 PHE 144 HD2 -0.55 0.03 -0.13 -0.04 7.28 6.59 1xi0B1 PHE 144 HE2 -0.99 -0.00 -0.17 -0.04 7.38 6.17 1xi0B1 PHE 144 HZ -1.73 -0.00 -0.20 -0.04 7.32 5.35 1xi0B1 SER 145 H 0.03 0.71 0.25 -0.55 8.46 8.90 1xi0B1 SER 145 HA 0.06 0.02 0.39 -0.75 4.49 4.21 1xi0B1 SER 145 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 1xi0B1 SER 145 HB3 -0.00 0.09 -0.29 -0.04 3.93 3.70