============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 4 0.900 27.007 28.613 7.632 -99.200 -91.000 PHE 7 1.000 20.777 22.866 2.905 -99.200 -91.000 PHE 15 1.000 19.544 35.391 -1.775 -99.200 -91.000 TYR 28 0.840 11.566 55.247 25.253 -99.200 -91.000 HIS 38 0.900 5.937 50.228 12.776 -99.200 -91.000 HIS 39 0.900 9.075 43.365 13.261 -99.200 -91.000 PHE 50 1.000 22.494 51.514 4.840 -99.200 -91.000 PHE 52 1.000 22.059 46.641 5.299 -99.200 -91.000 TYR 57 0.840 29.829 42.512 5.105 -99.200 -91.000 TYR 68 0.840 11.184 50.485 27.252 -99.200 -91.000 PHE 74 1.000 23.020 50.039 9.868 -99.200 -91.000 PHE 82 1.000 19.521 53.468 10.349 -99.200 -91.000 TYR 85 0.840 18.545 57.982 12.184 -99.200 -91.000 TYR 110 0.840 7.211 53.482 24.266 -99.200 -91.000 TYR 117 0.840 20.182 35.134 16.155 -99.200 -91.000 TYR 118 0.840 27.765 39.286 16.725 -99.200 -91.000 TYR 121 0.840 33.955 37.825 9.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gueA1 SER 1 HA 0.01 -0.10 0.22 -0.75 4.49 3.86 2gueA1 SER 1 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.92 2gueA1 SER 1 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 2gueA1 LEU 2 H 0.01 0.07 0.09 -0.55 8.37 8.00 2gueA1 LEU 2 HA 0.04 0.05 0.47 -0.75 4.35 4.16 2gueA1 LEU 2 HB2 0.07 -0.01 0.09 -0.04 1.64 1.75 2gueA1 LEU 2 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 2gueA1 LEU 2 HG 0.03 0.02 -0.28 -0.04 1.64 1.37 2gueA1 LEU 2 HD13 0.09 -0.03 0.04 -0.04 0.93 0.99 2gueA1 LEU 2 HD23 0.07 -0.02 -0.00 -0.04 0.89 0.90 2gueA1 THR 3 H 0.03 0.24 0.26 -0.55 8.28 8.26 2gueA1 THR 3 HA 0.06 0.08 0.63 -0.75 4.39 4.40 2gueA1 THR 3 HB 0.00 0.09 -0.37 -0.04 4.32 4.01 2gueA1 THR 3 HG23 0.00 0.04 -0.12 -0.04 1.22 1.10 2gueA1 HIS 4 H -0.04 0.28 0.21 -0.55 8.41 8.31 2gueA1 HIS 4 HA -0.00 0.11 0.36 -0.75 4.63 4.35 2gueA1 HIS 4 HB2 -0.02 -0.01 0.13 -0.04 3.26 3.32 2gueA1 HIS 4 HB3 -0.03 0.09 -0.08 -0.04 3.20 3.14 2gueA1 HIS 4 HD2 -0.04 -0.03 -0.08 -0.04 6.97 6.77 2gueA1 HIS 4 HE1 -0.05 0.01 -0.09 -0.04 7.75 7.57 2gueA1 ARG 5 H 0.07 0.28 0.13 -0.55 8.46 8.39 2gueA1 ARG 5 HA -0.34 0.10 0.61 -0.75 4.34 3.95 2gueA1 ARG 5 HB2 -0.10 0.04 -0.19 -0.04 1.90 1.61 2gueA1 ARG 5 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 2gueA1 ARG 5 HG2 -0.95 0.11 -0.14 -0.04 1.67 0.64 2gueA1 ARG 5 HG3 -0.35 0.00 0.11 -0.04 1.67 1.40 2gueA1 ARG 5 HD2 0.05 -0.04 -0.06 -0.04 3.22 3.14 2gueA1 ARG 5 HD3 -0.26 0.00 -0.02 -0.04 3.22 2.89 2gueA1 LYS 6 H -0.28 0.14 0.10 -0.55 8.42 7.83 2gueA1 LYS 6 HA -0.04 0.12 0.87 -0.75 4.32 4.51 2gueA1 LYS 6 HB2 -0.14 -0.03 0.09 -0.04 1.87 1.76 2gueA1 LYS 6 HB3 -0.07 0.12 -0.06 -0.04 1.79 1.75 2gueA1 LYS 6 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 2gueA1 LYS 6 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.32 2gueA1 LYS 6 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 2gueA1 LYS 6 HD3 -0.01 0.07 -0.04 -0.04 1.68 1.66 2gueA1 LYS 6 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2gueA1 LYS 6 HE3 0.11 -0.04 -0.05 -0.04 2.99 2.97 2gueA1 PHE 7 H 0.15 0.23 0.19 -0.55 8.34 8.36 2gueA1 PHE 7 HA -0.01 0.12 0.73 -0.75 4.62 4.72 2gueA1 PHE 7 HB2 0.00 0.00 0.05 -0.04 3.15 3.16 2gueA1 PHE 7 HB3 -0.00 -0.03 0.07 -0.04 3.06 3.06 2gueA1 PHE 7 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.20 2gueA1 PHE 7 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.29 2gueA1 PHE 7 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 2gueA1 GLY 8 H 0.11 0.09 0.14 -0.55 8.43 8.22 2gueA1 GLY 8 HA2 0.06 -0.02 0.31 -0.51 4.01 3.86 2gueA1 GLY 8 HA3 0.07 0.11 0.56 -0.51 4.01 4.24 2gueA1 GLY 9 H 0.03 0.05 0.11 -0.55 8.43 8.08 2gueA1 GLY 9 HA2 0.01 0.20 0.65 -0.51 4.01 4.35 2gueA1 GLY 9 HA3 0.02 -0.08 0.35 -0.51 4.01 3.78 2gueA1 SER 10 H 0.01 0.06 0.13 -0.55 8.46 8.12 2gueA1 SER 10 HA 0.00 0.30 0.58 -0.75 4.49 4.62 2gueA1 SER 10 HB2 0.00 0.04 0.14 -0.04 3.95 4.09 2gueA1 SER 10 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2gueA1 GLY 11 H 0.02 -0.06 -0.10 -0.55 8.43 7.74 2gueA1 GLY 11 HA2 0.02 0.18 0.60 -0.51 4.01 4.30 2gueA1 GLY 11 HA3 0.02 -0.08 0.34 -0.51 4.01 3.78 2gueA1 GLY 12 H 0.03 0.02 0.12 -0.55 8.43 8.05 2gueA1 GLY 12 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 2gueA1 GLY 12 HA3 0.06 0.08 0.27 -0.51 4.01 3.91 2gueA1 SER 13 H 0.08 0.12 0.16 -0.55 8.46 8.27 2gueA1 SER 13 HA 0.05 0.22 0.84 -0.75 4.49 4.84 2gueA1 SER 13 HB2 0.08 0.07 -0.05 -0.04 3.95 4.01 2gueA1 SER 13 HB3 0.05 0.02 0.06 -0.04 3.93 4.02 2gueA1 PRO 14 HA -0.05 0.06 0.37 -0.51 4.44 4.30 2gueA1 PRO 14 HB2 0.02 -0.04 0.01 -0.04 2.28 2.22 2gueA1 PRO 14 HB3 -0.04 0.05 0.07 -0.04 2.02 2.07 2gueA1 PRO 14 HG2 0.02 0.01 0.08 -0.04 2.03 2.11 2gueA1 PRO 14 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 2gueA1 PRO 14 HD2 0.05 0.03 0.19 -0.04 3.68 3.91 2gueA1 PRO 14 HD3 0.03 0.22 0.28 -0.04 3.65 4.14 2gueA1 PHE 15 H -0.34 0.20 0.23 -0.55 8.34 7.88 2gueA1 PHE 15 HA 0.03 0.12 0.55 -0.75 4.62 4.56 2gueA1 PHE 15 HB2 0.02 0.04 0.11 -0.04 3.15 3.28 2gueA1 PHE 15 HB3 0.02 0.06 -0.01 -0.04 3.06 3.09 2gueA1 PHE 15 HD2 0.01 0.08 -0.26 -0.04 7.28 7.07 2gueA1 PHE 15 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2gueA1 PHE 15 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 2gueA1 SER 16 H 0.19 0.25 0.14 -0.55 8.46 8.49 2gueA1 SER 16 HA -0.02 0.16 0.86 -0.75 4.49 4.74 2gueA1 SER 16 HB2 -0.04 0.03 0.04 -0.04 3.95 3.94 2gueA1 SER 16 HB3 -0.03 0.21 0.11 -0.04 3.93 4.18 2gueA1 GLY 17 H 0.06 0.19 0.14 -0.55 8.43 8.27 2gueA1 GLY 17 HA2 0.13 0.10 0.50 -0.51 4.01 4.23 2gueA1 GLY 17 HA3 0.07 0.03 0.33 -0.51 4.01 3.93 2gueA1 LEU 18 H -0.01 0.07 -0.24 -0.55 8.37 7.65 2gueA1 LEU 18 HA 0.03 0.05 0.72 -0.75 4.35 4.39 2gueA1 LEU 18 HB2 -0.04 0.03 0.04 -0.04 1.64 1.62 2gueA1 LEU 18 HB3 -0.13 0.06 0.10 -0.04 1.64 1.62 2gueA1 LEU 18 HG -0.19 -0.00 -0.25 -0.04 1.64 1.15 2gueA1 LEU 18 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 2gueA1 LEU 18 HD23 -0.15 -0.01 -0.26 -0.04 0.89 0.42 2gueA1 SER 19 H 0.12 -0.00 0.23 -0.55 8.46 8.26 2gueA1 SER 19 HA 0.27 0.25 0.97 -0.75 4.49 5.23 2gueA1 SER 19 HB2 0.13 0.00 0.05 -0.04 3.95 4.09 2gueA1 SER 19 HB3 0.11 0.14 -0.16 -0.04 3.93 3.97 2gueA1 SER 20 H 0.19 -0.02 0.29 -0.55 8.46 8.37 2gueA1 SER 20 HA 0.17 0.37 0.86 -0.75 4.49 5.14 2gueA1 SER 20 HB2 0.04 0.13 0.01 -0.04 3.95 4.09 2gueA1 SER 20 HB3 0.08 -0.01 -0.24 -0.04 3.93 3.73 2gueA1 ILE 21 H 0.06 0.71 0.31 -0.55 8.25 8.78 2gueA1 ILE 21 HA 0.04 0.37 1.09 -0.75 4.18 4.92 2gueA1 ILE 21 HB -0.11 -0.04 0.03 -0.04 1.89 1.73 2gueA1 ILE 21 HG12 0.09 0.05 -0.08 -0.04 1.49 1.51 2gueA1 ILE 21 HG13 0.24 -0.16 -0.76 -0.04 1.21 0.50 2gueA1 ILE 21 HG23 -0.10 -0.00 -0.15 -0.04 0.93 0.64 2gueA1 ILE 21 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 2gueA1 ALA 22 H 0.02 0.54 0.34 -0.55 8.40 8.75 2gueA1 ALA 22 HA 0.17 0.23 0.52 -0.75 4.34 4.51 2gueA1 ALA 22 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 2gueA1 VAL 23 H 0.06 0.27 0.19 -0.55 8.24 8.21 2gueA1 VAL 23 HA 0.03 0.16 0.82 -0.75 4.13 4.38 2gueA1 VAL 23 HB 0.08 0.11 0.08 -0.04 2.12 2.35 2gueA1 VAL 23 HG13 0.25 -0.02 -0.13 -0.04 0.97 1.03 2gueA1 VAL 23 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 2gueA1 ARG 24 H -0.03 0.51 0.18 -0.55 8.46 8.57 2gueA1 ARG 24 HA -0.05 0.35 0.67 -0.75 4.34 4.56 2gueA1 ARG 24 HB2 -0.02 -0.13 -0.03 -0.04 1.90 1.67 2gueA1 ARG 24 HB3 -0.01 0.22 -0.15 -0.04 1.80 1.82 2gueA1 ARG 24 HG2 0.00 -0.03 -0.21 -0.04 1.67 1.39 2gueA1 ARG 24 HG3 -0.05 -0.10 -0.31 -0.04 1.67 1.17 2gueA1 ARG 24 HD2 0.22 -0.07 -0.16 -0.04 3.22 3.17 2gueA1 ARG 24 HD3 0.15 0.19 -0.19 -0.04 3.22 3.33 2gueA1 SER 25 H -0.04 0.59 0.30 -0.55 8.46 8.76 2gueA1 SER 25 HA -0.04 0.05 0.79 -0.75 4.49 4.53 2gueA1 SER 25 HB2 0.04 0.04 -0.20 -0.04 3.95 3.79 2gueA1 SER 25 HB3 0.03 0.01 -0.43 -0.04 3.93 3.51 2gueA1 GLY 26 H -0.08 0.41 0.15 -0.55 8.43 8.37 2gueA1 GLY 26 HA2 -0.00 0.20 0.45 -0.51 4.01 4.15 2gueA1 GLY 26 HA3 -0.03 -0.06 0.50 -0.51 4.01 3.90 2gueA1 SER 27 H -0.01 0.08 0.20 -0.55 8.46 8.18 2gueA1 SER 27 HA 0.06 0.17 0.56 -0.75 4.49 4.53 2gueA1 SER 27 HB2 0.11 -0.03 0.12 -0.04 3.95 4.11 2gueA1 SER 27 HB3 0.13 0.00 0.01 -0.04 3.93 4.04 2gueA1 TYR 28 H -0.05 -0.02 0.12 -0.55 8.29 7.79 2gueA1 TYR 28 HA 0.03 0.31 0.24 -0.75 4.56 4.39 2gueA1 TYR 28 HB2 0.03 0.24 0.18 -0.04 3.06 3.46 2gueA1 TYR 28 HB3 -0.00 0.04 0.18 -0.04 2.98 3.15 2gueA1 TYR 28 HD2 -0.18 0.03 -0.13 -0.04 7.15 6.83 2gueA1 TYR 28 HE2 -0.95 -0.01 -0.06 -0.04 6.85 5.79 2gueA1 LEU 29 H 0.20 0.62 0.21 -0.55 8.37 8.86 2gueA1 LEU 29 HA 0.02 0.13 1.01 -0.75 4.35 4.77 2gueA1 LEU 29 HB2 0.15 0.09 0.02 -0.04 1.64 1.85 2gueA1 LEU 29 HB3 0.10 -0.04 -0.10 -0.04 1.64 1.56 2gueA1 LEU 29 HG 0.08 0.08 -0.04 -0.04 1.64 1.72 2gueA1 LEU 29 HD13 0.12 -0.00 -0.40 -0.04 0.93 0.61 2gueA1 LEU 29 HD23 0.14 0.01 -0.11 -0.04 0.89 0.89 2gueA1 ASP 30 H -0.03 0.57 0.25 -0.55 8.40 8.64 2gueA1 ASP 30 HA 0.08 -0.01 0.89 -0.75 4.63 4.83 2gueA1 ASP 30 HB2 -0.03 0.18 -0.21 -0.04 2.71 2.61 2gueA1 ASP 30 HB3 -0.08 -0.06 -0.05 -0.04 2.70 2.46 2gueA1 ALA 31 H 0.01 0.37 0.18 -0.55 8.40 8.41 2gueA1 ALA 31 HA -0.01 0.34 0.77 -0.75 4.34 4.69 2gueA1 ALA 31 HB3 -0.24 0.02 -0.39 -0.04 1.41 0.76 2gueA1 ILE 32 H 0.00 0.66 0.31 -0.55 8.25 8.66 2gueA1 ILE 32 HA 0.03 0.17 0.87 -0.75 4.18 4.50 2gueA1 ILE 32 HB 0.09 -0.03 -0.01 -0.04 1.89 1.90 2gueA1 ILE 32 HG12 0.09 -0.01 -0.16 -0.04 1.49 1.36 2gueA1 ILE 32 HG13 0.08 0.14 0.13 -0.04 1.21 1.52 2gueA1 ILE 32 HG23 0.11 0.01 -0.03 -0.04 0.93 0.98 2gueA1 ILE 32 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.85 2gueA1 ILE 33 H 0.02 0.77 0.22 -0.55 8.25 8.71 2gueA1 ILE 33 HA -0.05 0.38 0.76 -0.75 4.18 4.52 2gueA1 ILE 33 HB -0.00 -0.12 -0.04 -0.04 1.89 1.69 2gueA1 ILE 33 HG12 -0.02 0.04 -0.27 -0.04 1.49 1.20 2gueA1 ILE 33 HG13 -0.26 0.02 -0.32 -0.04 1.21 0.60 2gueA1 ILE 33 HG23 0.00 -0.04 -0.52 -0.04 0.93 0.34 2gueA1 ILE 33 HD13 -0.12 -0.04 -0.62 -0.04 0.88 0.06 2gueA1 ILE 34 H 0.09 0.67 0.14 -0.55 8.25 8.61 2gueA1 ILE 34 HA 0.09 0.33 1.14 -0.75 4.18 4.98 2gueA1 ILE 34 HB 0.19 0.04 0.12 -0.04 1.89 2.20 2gueA1 ILE 34 HG12 0.08 0.00 -0.07 -0.04 1.49 1.46 2gueA1 ILE 34 HG13 0.13 -0.11 -0.39 -0.04 1.21 0.79 2gueA1 ILE 34 HG23 0.08 0.01 -0.04 -0.04 0.93 0.94 2gueA1 ILE 34 HD13 0.06 0.02 -0.05 -0.04 0.88 0.87 2gueA1 ASP 35 H 0.09 0.63 0.37 -0.55 8.40 8.95 2gueA1 ASP 35 HA 0.07 -0.02 0.34 -0.75 4.63 4.27 2gueA1 ASP 35 HB2 0.06 0.14 0.33 -0.04 2.71 3.20 2gueA1 ASP 35 HB3 0.05 0.03 0.28 -0.04 2.70 3.02 2gueA1 GLY 36 H 0.04 0.09 -0.52 -0.55 8.43 7.50 2gueA1 GLY 36 HA2 0.02 -0.02 0.14 -0.51 4.01 3.65 2gueA1 GLY 36 HA3 0.02 0.16 0.37 -0.51 4.01 4.04 2gueA1 VAL 37 H 0.02 0.51 -0.55 -0.55 8.24 7.67 2gueA1 VAL 37 HA -0.05 0.09 0.77 -0.75 4.13 4.19 2gueA1 VAL 37 HB 0.04 0.04 0.12 -0.04 2.12 2.28 2gueA1 VAL 37 HG13 -0.18 0.01 -0.07 -0.04 0.97 0.68 2gueA1 VAL 37 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 2gueA1 HIS 38 H -0.06 0.16 0.17 -0.55 8.41 8.14 2gueA1 HIS 38 HA -0.12 0.05 0.39 -0.75 4.63 4.20 2gueA1 HIS 38 HB2 -0.08 0.02 0.02 -0.04 3.26 3.19 2gueA1 HIS 38 HB3 -0.10 -0.02 0.13 -0.04 3.20 3.16 2gueA1 HIS 38 HD2 -0.04 -0.04 -0.45 -0.04 6.97 6.40 2gueA1 HIS 38 HE1 -0.03 -0.00 -0.16 -0.04 7.75 7.51 2gueA1 HIS 39 H -0.23 0.56 0.26 -0.55 8.41 8.45 2gueA1 HIS 39 HA 0.08 0.14 0.95 -0.75 4.63 5.05 2gueA1 HIS 39 HB2 0.01 -0.04 0.17 -0.04 3.26 3.36 2gueA1 HIS 39 HB3 0.04 -0.06 -0.01 -0.04 3.20 3.12 2gueA1 HIS 39 HD2 0.02 -0.03 -0.07 -0.04 6.97 6.84 2gueA1 HIS 39 HE1 0.03 -0.02 -0.07 -0.04 7.75 7.65 2gueA1 GLY 40 H 0.17 0.21 0.09 -0.55 8.43 8.35 2gueA1 GLY 40 HA2 0.08 0.05 0.22 -0.51 4.01 3.85 2gueA1 GLY 40 HA3 0.06 0.23 0.90 -0.51 4.01 4.69 2gueA1 GLY 41 H -0.03 0.48 -0.01 -0.55 8.43 8.34 2gueA1 GLY 41 HA2 -0.04 0.02 0.34 -0.51 4.01 3.81 2gueA1 GLY 41 HA3 -0.18 0.17 0.52 -0.51 4.01 4.01 2gueA1 SER 42 H -0.08 0.08 0.18 -0.55 8.46 8.09 2gueA1 SER 42 HA -0.00 0.18 0.61 -0.75 4.49 4.53 2gueA1 SER 42 HB2 -0.04 0.01 0.08 -0.04 3.95 3.96 2gueA1 SER 42 HB3 -0.07 0.03 0.08 -0.04 3.93 3.93 2gueA1 GLY 43 H -0.10 -0.02 -0.14 -0.55 8.43 7.63 2gueA1 GLY 43 HA2 -0.03 0.09 0.29 -0.51 4.01 3.84 2gueA1 GLY 43 HA3 -0.06 -0.04 0.28 -0.51 4.01 3.68 2gueA1 GLY 44 H -0.02 0.04 0.09 -0.55 8.43 7.99 2gueA1 GLY 44 HA2 -0.03 -0.00 0.19 -0.51 4.01 3.65 2gueA1 GLY 44 HA3 -0.04 -0.08 0.03 -0.51 4.01 3.41 2gueA1 ASN 45 H -0.03 0.50 0.30 -0.55 8.53 8.75 2gueA1 ASN 45 HA -0.02 0.19 0.96 -0.75 4.76 5.14 2gueA1 ASN 45 HB2 -0.01 0.07 0.17 -0.04 2.88 3.07 2gueA1 ASN 45 HB3 -0.02 0.05 0.01 -0.04 2.79 2.79 2gueA1 ASN 45 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.95 2gueA1 ASN 45 HD22 -0.00 0.13 0.14 -0.04 7.74 7.97 2gueA1 LEU 46 H -0.03 0.14 0.16 -0.55 8.37 8.10 2gueA1 LEU 46 HA -0.06 0.17 0.71 -0.75 4.35 4.41 2gueA1 LEU 46 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.64 2gueA1 LEU 46 HB3 -0.02 -0.05 0.15 -0.04 1.64 1.69 2gueA1 LEU 46 HG -0.02 0.26 -0.16 -0.04 1.64 1.68 2gueA1 LEU 46 HD13 0.00 0.00 -0.17 -0.04 0.93 0.73 2gueA1 LEU 46 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2gueA1 SER 47 H -0.16 0.63 0.43 -0.55 8.46 8.81 2gueA1 SER 47 HA -0.31 0.07 0.55 -0.75 4.49 4.05 2gueA1 SER 47 HB2 -1.27 0.01 0.16 -0.04 3.95 2.81 2gueA1 SER 47 HB3 -0.83 -0.02 0.17 -0.04 3.93 3.21 2gueA1 PRO 48 HA 0.02 0.04 0.45 -0.51 4.44 4.44 2gueA1 PRO 48 HB2 0.12 0.04 -0.07 -0.04 2.28 2.32 2gueA1 PRO 48 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 2gueA1 PRO 48 HG2 0.11 0.03 0.09 -0.04 2.03 2.22 2gueA1 PRO 48 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 2gueA1 PRO 48 HD2 -0.14 0.04 0.23 -0.04 3.68 3.77 2gueA1 PRO 48 HD3 -0.08 0.14 0.26 -0.04 3.65 3.94 2gueA1 THR 49 H 0.04 0.10 0.15 -0.55 8.28 8.02 2gueA1 THR 49 HA 0.11 0.23 0.90 -0.75 4.39 4.87 2gueA1 THR 49 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 2gueA1 THR 49 HG23 0.02 -0.03 -0.39 -0.04 1.22 0.78 2gueA1 PHE 50 H 0.11 0.90 0.35 -0.55 8.34 9.15 2gueA1 PHE 50 HA -0.03 0.14 0.82 -0.75 4.62 4.81 2gueA1 PHE 50 HB2 0.05 0.02 0.04 -0.04 3.15 3.22 2gueA1 PHE 50 HB3 -0.27 -0.06 0.13 -0.04 3.06 2.81 2gueA1 PHE 50 HD2 -0.53 -0.00 -0.28 -0.04 7.28 6.42 2gueA1 PHE 50 HE2 -0.49 -0.04 -0.24 -0.04 7.38 6.57 2gueA1 PHE 50 HZ 0.01 -0.09 -0.14 -0.04 7.32 7.06 2gueA1 THR 51 H -0.66 0.24 0.12 -0.55 8.28 7.43 2gueA1 THR 51 HA -0.08 0.24 1.04 -0.75 4.39 4.83 2gueA1 THR 51 HB -0.17 -0.03 0.08 -0.04 4.32 4.16 2gueA1 THR 51 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.13 2gueA1 PHE 52 H 0.24 0.65 0.27 -0.55 8.34 8.95 2gueA1 PHE 52 HA 0.13 -0.07 0.30 -0.75 4.62 4.22 2gueA1 PHE 52 HB2 0.10 0.04 0.19 -0.04 3.15 3.45 2gueA1 PHE 52 HB3 0.13 0.16 0.01 -0.04 3.06 3.32 2gueA1 PHE 52 HD2 0.19 -0.01 -0.36 -0.04 7.28 7.06 2gueA1 PHE 52 HE2 -0.08 -0.07 -0.36 -0.04 7.38 6.83 2gueA1 PHE 52 HZ -0.65 -0.03 -0.20 -0.04 7.32 6.39 2gueA1 GLY 53 H 0.14 0.02 0.17 -0.55 8.43 8.21 2gueA1 GLY 53 HA2 0.05 0.09 0.56 -0.51 4.01 4.20 2gueA1 GLY 53 HA3 0.06 0.03 0.34 -0.51 4.01 3.93 2gueA1 SER 54 H 0.06 0.08 0.15 -0.55 8.46 8.21 2gueA1 SER 54 HA 0.10 0.08 0.56 -0.75 4.49 4.47 2gueA1 SER 54 HB2 0.05 -0.03 0.14 -0.04 3.95 4.07 2gueA1 SER 54 HB3 0.06 0.05 0.05 -0.04 3.93 4.05 2gueA1 GLY 55 H 0.10 0.20 0.16 -0.55 8.43 8.34 2gueA1 GLY 55 HA2 0.12 0.02 0.29 -0.51 4.01 3.93 2gueA1 GLY 55 HA3 0.09 0.03 0.34 -0.51 4.01 3.96 2gueA1 GLU 56 H 0.15 0.50 -0.32 -0.55 8.60 8.38 2gueA1 GLU 56 HA -0.04 0.06 0.82 -0.75 4.29 4.38 2gueA1 GLU 56 HB2 0.13 0.06 -0.06 -0.04 2.09 2.18 2gueA1 GLU 56 HB3 0.28 0.10 0.07 -0.04 1.99 2.39 2gueA1 GLU 56 HG2 0.53 0.04 -0.17 -0.04 2.34 2.69 2gueA1 GLU 56 HG3 0.14 -0.17 0.09 -0.04 2.34 2.36 2gueA1 TYR 57 H -0.33 0.09 0.29 -0.55 8.29 7.79 2gueA1 TYR 57 HA -0.32 0.20 0.70 -0.75 4.56 4.39 2gueA1 TYR 57 HB2 -0.11 0.01 0.08 -0.04 3.06 3.00 2gueA1 TYR 57 HB3 -0.10 0.12 -0.15 -0.04 2.98 2.81 2gueA1 TYR 57 HD2 0.02 0.10 -0.40 -0.04 7.15 6.82 2gueA1 TYR 57 HE2 0.04 0.10 -0.01 -0.04 6.85 6.94 2gueA1 ILE 58 H -0.10 0.21 0.13 -0.55 8.25 7.94 2gueA1 ILE 58 HA 0.05 0.14 0.79 -0.75 4.18 4.41 2gueA1 ILE 58 HB -0.15 -0.08 0.11 -0.04 1.89 1.73 2gueA1 ILE 58 HG12 -1.09 0.04 -0.12 -0.04 1.49 0.28 2gueA1 ILE 58 HG13 -0.25 -0.06 -0.10 -0.04 1.21 0.76 2gueA1 ILE 58 HG23 -0.04 0.04 -0.21 -0.04 0.93 0.68 2gueA1 ILE 58 HD13 -0.60 0.01 -0.11 -0.04 0.88 0.14 2gueA1 SER 59 H 0.08 0.38 0.42 -0.55 8.46 8.79 2gueA1 SER 59 HA 0.22 0.45 0.89 -0.75 4.49 5.29 2gueA1 SER 59 HB2 0.12 -0.08 0.05 -0.04 3.95 4.00 2gueA1 SER 59 HB3 0.13 0.00 0.02 -0.04 3.93 4.04 2gueA1 ASN 60 H 0.09 0.47 0.24 -0.55 8.53 8.78 2gueA1 ASN 60 HA 0.03 0.38 0.81 -0.75 4.76 5.22 2gueA1 ASN 60 HB2 0.07 -0.10 0.05 -0.04 2.88 2.86 2gueA1 ASN 60 HB3 0.04 0.04 -0.01 -0.04 2.79 2.82 2gueA1 ASN 60 HD21 0.05 0.02 -0.10 -0.04 7.03 6.96 2gueA1 ASN 60 HD22 0.05 -0.03 -0.22 -0.04 7.74 7.50 2gueA1 MET 61 H 0.02 0.58 0.26 -0.55 8.47 8.79 2gueA1 MET 61 HA 0.15 0.15 1.01 -0.75 4.52 5.08 2gueA1 MET 61 HB2 0.01 -0.05 -0.35 -0.04 2.15 1.72 2gueA1 MET 61 HB3 -0.03 -0.07 0.03 -0.04 2.03 1.92 2gueA1 MET 61 HG2 0.09 0.05 -0.18 -0.04 2.63 2.54 2gueA1 MET 61 HG3 0.21 0.06 0.05 -0.04 2.56 2.85 2gueA1 MET 61 HE3 0.13 0.00 -0.11 -0.04 2.10 2.08 2gueA1 THR 62 H 0.08 0.53 0.27 -0.55 8.28 8.61 2gueA1 THR 62 HA 0.02 0.26 1.05 -0.75 4.39 4.97 2gueA1 THR 62 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 2gueA1 THR 62 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 2gueA1 ILE 63 H 0.02 0.69 0.35 -0.55 8.25 8.76 2gueA1 ILE 63 HA 0.06 0.27 1.01 -0.75 4.18 4.77 2gueA1 ILE 63 HB 0.02 0.01 0.17 -0.04 1.89 2.05 2gueA1 ILE 63 HG12 0.08 0.03 0.02 -0.04 1.49 1.58 2gueA1 ILE 63 HG13 0.04 -0.07 -0.35 -0.04 1.21 0.79 2gueA1 ILE 63 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 2gueA1 ILE 63 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 2gueA1 ARG 64 H 0.05 0.50 0.23 -0.55 8.46 8.70 2gueA1 ARG 64 HA 0.03 0.38 0.95 -0.75 4.34 4.94 2gueA1 ARG 64 HB2 0.04 -0.13 -0.05 -0.04 1.90 1.72 2gueA1 ARG 64 HB3 0.03 0.23 -0.17 -0.04 1.80 1.85 2gueA1 ARG 64 HG2 0.02 -0.05 -0.19 -0.04 1.67 1.40 2gueA1 ARG 64 HG3 0.02 -0.11 -0.23 -0.04 1.67 1.31 2gueA1 ARG 64 HD2 0.01 -0.08 -0.13 -0.04 3.22 2.97 2gueA1 ARG 64 HD3 0.02 0.13 -0.15 -0.04 3.22 3.18 2gueA1 SER 65 H 0.02 0.64 0.30 -0.55 8.46 8.88 2gueA1 SER 65 HA 0.06 0.04 0.76 -0.75 4.49 4.59 2gueA1 SER 65 HB2 0.04 0.11 0.02 -0.04 3.95 4.08 2gueA1 SER 65 HB3 0.05 -0.01 -0.22 -0.04 3.93 3.71 2gueA1 GLY 66 H 0.02 0.63 0.13 -0.55 8.43 8.67 2gueA1 GLY 66 HA2 -0.02 0.15 0.68 -0.51 4.01 4.31 2gueA1 GLY 66 HA3 -0.02 -0.10 0.49 -0.51 4.01 3.87 2gueA1 ASP 67 H -0.07 0.08 0.21 -0.55 8.40 8.07 2gueA1 ASP 67 HA -0.17 0.17 0.72 -0.75 4.63 4.59 2gueA1 ASP 67 HB2 -0.27 -0.06 0.07 -0.04 2.71 2.41 2gueA1 ASP 67 HB3 -0.51 0.02 0.05 -0.04 2.70 2.22 2gueA1 TYR 68 H 0.00 -0.11 0.06 -0.55 8.29 7.70 2gueA1 TYR 68 HA 0.06 0.31 0.84 -0.75 4.56 5.02 2gueA1 TYR 68 HB2 -0.11 -0.14 -0.02 -0.04 3.06 2.75 2gueA1 TYR 68 HB3 0.19 0.21 0.07 -0.04 2.98 3.40 2gueA1 TYR 68 HD2 -0.10 0.02 -0.19 -0.04 7.15 6.85 2gueA1 TYR 68 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.69 2gueA1 ILE 69 H 0.23 0.56 0.17 -0.55 8.25 8.66 2gueA1 ILE 69 HA 0.11 0.14 0.88 -0.75 4.18 4.55 2gueA1 ILE 69 HB 0.15 -0.02 0.00 -0.04 1.89 1.98 2gueA1 ILE 69 HG12 0.12 0.08 -0.40 -0.04 1.49 1.25 2gueA1 ILE 69 HG13 0.10 -0.02 -0.28 -0.04 1.21 0.97 2gueA1 ILE 69 HG23 0.11 -0.00 -0.13 -0.04 0.93 0.87 2gueA1 ILE 69 HD13 0.06 -0.03 -0.07 -0.04 0.88 0.80 2gueA1 ASP 70 H 0.10 0.90 0.33 -0.55 8.40 9.18 2gueA1 ASP 70 HA 0.20 -0.03 0.81 -0.75 4.63 4.85 2gueA1 ASP 70 HB2 0.07 0.12 -0.31 -0.04 2.71 2.55 2gueA1 ASP 70 HB3 0.09 -0.02 -0.12 -0.04 2.70 2.60 2gueA1 ASN 71 H 0.09 0.40 0.25 -0.55 8.53 8.72 2gueA1 ASN 71 HA 0.09 0.35 0.65 -0.75 4.76 5.09 2gueA1 ASN 71 HB2 0.05 0.27 -0.37 -0.04 2.88 2.78 2gueA1 ASN 71 HB3 0.04 -0.16 -0.08 -0.04 2.79 2.55 2gueA1 ASN 71 HD21 -0.02 -0.08 -0.45 -0.04 7.03 6.43 2gueA1 ASN 71 HD22 0.02 0.32 -0.62 -0.04 7.74 7.41 2gueA1 ILE 72 H 0.12 0.56 0.27 -0.55 8.25 8.64 2gueA1 ILE 72 HA 0.11 0.30 0.84 -0.75 4.18 4.67 2gueA1 ILE 72 HB 0.28 -0.05 0.07 -0.04 1.89 2.15 2gueA1 ILE 72 HG12 0.14 0.05 0.05 -0.04 1.49 1.69 2gueA1 ILE 72 HG13 0.15 -0.09 -0.37 -0.04 1.21 0.85 2gueA1 ILE 72 HG23 0.31 -0.01 -0.17 -0.04 0.93 1.02 2gueA1 ILE 72 HD13 0.18 -0.01 -0.10 -0.04 0.88 0.91 2gueA1 SER 73 H 0.09 0.76 0.37 -0.55 8.46 9.14 2gueA1 SER 73 HA -0.05 0.25 0.54 -0.75 4.49 4.47 2gueA1 SER 73 HB2 -0.11 0.16 0.01 -0.04 3.95 3.97 2gueA1 SER 73 HB3 -0.07 -0.10 0.01 -0.04 3.93 3.74 2gueA1 PHE 74 H -0.26 0.55 0.31 -0.55 8.34 8.40 2gueA1 PHE 74 HA 0.02 0.03 0.49 -0.75 4.62 4.41 2gueA1 PHE 74 HB2 0.02 0.19 0.27 -0.04 3.15 3.58 2gueA1 PHE 74 HB3 0.04 0.01 0.10 -0.04 3.06 3.17 2gueA1 PHE 74 HD2 -0.03 0.02 -0.38 -0.04 7.28 6.85 2gueA1 PHE 74 HE2 -0.97 -0.00 -0.20 -0.04 7.38 6.16 2gueA1 PHE 74 HZ -0.84 0.01 -0.14 -0.04 7.32 6.32 2gueA1 GLU 75 H 0.19 0.55 0.29 -0.55 8.60 9.09 2gueA1 GLU 75 HA 0.08 0.41 0.97 -0.75 4.29 4.99 2gueA1 GLU 75 HB2 0.04 -0.00 -0.02 -0.04 2.09 2.06 2gueA1 GLU 75 HB3 0.07 0.00 0.05 -0.04 1.99 2.06 2gueA1 GLU 75 HG2 0.05 0.00 0.03 -0.04 2.34 2.38 2gueA1 GLU 75 HG3 0.04 0.00 -0.13 -0.04 2.34 2.21 2gueA1 THR 76 H 0.11 0.51 0.28 -0.55 8.28 8.64 2gueA1 THR 76 HA 0.08 0.18 1.12 -0.75 4.39 5.01 2gueA1 THR 76 HB 0.15 0.05 0.22 -0.04 4.32 4.69 2gueA1 THR 76 HG23 0.28 0.06 -0.15 -0.04 1.22 1.37 2gueA1 ASN 77 H -0.33 0.38 0.31 -0.55 8.53 8.34 2gueA1 ASN 77 HA -0.09 0.10 0.55 -0.75 4.76 4.56 2gueA1 ASN 77 HB2 -0.20 0.05 0.16 -0.04 2.88 2.85 2gueA1 ASN 77 HB3 -0.71 0.04 0.16 -0.04 2.79 2.24 2gueA1 ASN 77 HD21 -0.14 0.55 0.22 -0.04 7.03 7.62 2gueA1 ASN 77 HD22 -0.13 -0.04 0.05 -0.04 7.74 7.58 2gueA1 MET 78 H -0.01 -0.07 -0.42 -0.55 8.47 7.43 2gueA1 MET 78 HA 0.00 0.30 0.82 -0.75 4.52 4.88 2gueA1 MET 78 HB2 0.07 -0.08 0.05 -0.04 2.15 2.15 2gueA1 MET 78 HB3 0.04 0.05 0.15 -0.04 2.03 2.23 2gueA1 MET 78 HG2 -0.00 0.09 -0.12 -0.04 2.63 2.56 2gueA1 MET 78 HG3 -0.03 -0.10 -0.13 -0.04 2.56 2.26 2gueA1 MET 78 HE3 0.03 0.08 -0.21 -0.04 2.10 1.97 2gueA1 GLY 79 H 0.03 0.44 -0.27 -0.55 8.43 8.09 2gueA1 GLY 79 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 2gueA1 GLY 79 HA3 0.03 0.11 0.43 -0.51 4.01 4.07 2gueA1 ARG 80 H 0.11 -0.11 -0.17 -0.55 8.46 7.74 2gueA1 ARG 80 HA 0.10 0.25 0.93 -0.75 4.34 4.87 2gueA1 ARG 80 HB2 0.37 -0.12 -0.00 -0.04 1.90 2.11 2gueA1 ARG 80 HB3 0.38 0.08 0.02 -0.04 1.80 2.24 2gueA1 ARG 80 HG2 0.11 0.12 -0.15 -0.04 1.67 1.71 2gueA1 ARG 80 HG3 0.14 -0.06 -0.20 -0.04 1.67 1.52 2gueA1 ARG 80 HD2 0.18 -0.07 -0.03 -0.04 3.22 3.26 2gueA1 ARG 80 HD3 0.14 0.03 -0.02 -0.04 3.22 3.34 2gueA1 ARG 81 H 0.06 0.22 0.20 -0.55 8.46 8.39 2gueA1 ARG 81 HA -0.08 0.26 1.03 -0.75 4.34 4.79 2gueA1 ARG 81 HB2 -0.06 -0.02 0.09 -0.04 1.90 1.87 2gueA1 ARG 81 HB3 -0.11 0.12 -0.06 -0.04 1.80 1.72 2gueA1 ARG 81 HG2 -0.00 -0.04 -0.19 -0.04 1.67 1.40 2gueA1 ARG 81 HG3 -0.03 0.01 -0.02 -0.04 1.67 1.58 2gueA1 ARG 81 HD2 -0.05 0.06 -0.10 -0.04 3.22 3.10 2gueA1 ARG 81 HD3 -0.01 -0.05 -0.15 -0.04 3.22 2.97 2gueA1 PHE 82 H -0.46 0.70 0.33 -0.55 8.34 8.36 2gueA1 PHE 82 HA -0.25 0.15 0.85 -0.75 4.62 4.62 2gueA1 PHE 82 HB2 -1.21 -0.00 -0.05 -0.04 3.15 1.85 2gueA1 PHE 82 HB3 -2.47 -0.09 0.07 -0.04 3.06 0.54 2gueA1 PHE 82 HD2 -0.16 -0.04 -0.15 -0.04 7.28 6.89 2gueA1 PHE 82 HE2 0.09 0.13 -0.06 -0.04 7.38 7.49 2gueA1 PHE 82 HZ -0.04 -0.12 -0.15 -0.04 7.32 6.97 2gueA1 GLY 83 H -0.79 0.12 0.06 -0.55 8.43 7.28 2gueA1 GLY 83 HA2 -1.52 0.14 0.02 -0.51 4.01 2.14 2gueA1 GLY 83 HA3 -0.58 0.07 0.61 -0.51 4.01 3.60 2gueA1 PRO 84 HA -0.20 0.16 0.38 -0.51 4.44 4.27 2gueA1 PRO 84 HB2 -0.15 0.04 -0.08 -0.04 2.28 2.05 2gueA1 PRO 84 HB3 -0.09 0.01 -0.10 -0.04 2.02 1.80 2gueA1 PRO 84 HG2 -0.11 0.03 0.03 -0.04 2.03 1.93 2gueA1 PRO 84 HG3 -0.10 -0.00 0.01 -0.04 2.03 1.89 2gueA1 PRO 84 HD2 -0.22 0.05 0.08 -0.04 3.68 3.55 2gueA1 PRO 84 HD3 -0.18 0.17 0.48 -0.04 3.65 4.08 2gueA1 TYR 85 H -0.07 0.68 0.28 -0.55 8.29 8.64 2gueA1 TYR 85 HA -0.11 0.19 0.80 -0.75 4.56 4.69 2gueA1 TYR 85 HB2 -0.12 -0.03 0.15 -0.04 3.06 3.02 2gueA1 TYR 85 HB3 -0.08 0.00 -0.02 -0.04 2.98 2.85 2gueA1 TYR 85 HD2 -0.62 0.02 0.01 -0.04 7.15 6.53 2gueA1 TYR 85 HE2 -0.72 -0.03 0.05 -0.04 6.85 6.10 2gueA1 GLY 86 H 0.05 0.29 0.10 -0.55 8.43 8.32 2gueA1 GLY 86 HA2 0.06 -0.02 0.08 -0.51 4.01 3.62 2gueA1 GLY 86 HA3 0.08 0.23 0.82 -0.51 4.01 4.63 2gueA1 GLY 87 H 0.08 0.58 0.06 -0.55 8.43 8.60 2gueA1 GLY 87 HA2 0.04 0.07 0.59 -0.51 4.01 4.19 2gueA1 GLY 87 HA3 0.06 0.24 0.51 -0.51 4.01 4.32 2gueA1 SER 88 H 0.02 0.06 0.18 -0.55 8.46 8.17 2gueA1 SER 88 HA 0.01 0.28 0.88 -0.75 4.49 4.91 2gueA1 SER 88 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 2gueA1 SER 88 HB3 -0.00 0.04 0.00 -0.04 3.93 3.93 2gueA1 GLY 89 H 0.03 -0.02 -0.09 -0.55 8.43 7.81 2gueA1 GLY 89 HA2 0.01 0.18 0.57 -0.51 4.01 4.26 2gueA1 GLY 89 HA3 0.01 -0.08 0.33 -0.51 4.01 3.75 2gueA1 GLY 90 H 0.00 0.01 0.09 -0.55 8.43 7.98 2gueA1 GLY 90 HA2 0.00 -0.02 0.29 -0.51 4.01 3.77 2gueA1 GLY 90 HA3 0.01 0.00 0.21 -0.51 4.01 3.73 2gueA1 SER 91 H 0.01 0.64 0.37 -0.55 8.46 8.92 2gueA1 SER 91 HA 0.00 0.18 0.97 -0.75 4.49 4.89 2gueA1 SER 91 HB2 0.00 0.04 0.03 -0.04 3.95 3.97 2gueA1 SER 91 HB3 0.00 0.00 0.12 -0.04 3.93 4.02 2gueA1 ALA 92 H 0.00 0.13 0.20 -0.55 8.40 8.20 2gueA1 ALA 92 HA 0.01 0.25 0.74 -0.75 4.34 4.59 2gueA1 ALA 92 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 2gueA1 ASN 93 H 0.01 0.55 0.34 -0.55 8.53 8.88 2gueA1 ASN 93 HA -0.00 0.11 0.82 -0.75 4.76 4.93 2gueA1 ASN 93 HB2 0.00 0.04 0.12 -0.04 2.88 3.00 2gueA1 ASN 93 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.71 2gueA1 ASN 93 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.89 2gueA1 ASN 93 HD22 0.00 -0.01 -0.08 -0.04 7.74 7.61 2gueA1 THR 94 H -0.01 0.21 0.16 -0.55 8.28 8.09 2gueA1 THR 94 HA -0.01 0.36 1.37 -0.75 4.39 5.35 2gueA1 THR 94 HB -0.00 -0.02 0.02 -0.04 4.32 4.27 2gueA1 THR 94 HG23 0.00 -0.01 -0.32 -0.04 1.22 0.84 2gueA1 LEU 95 H -0.05 0.75 0.37 -0.55 8.37 8.88 2gueA1 LEU 95 HA -0.10 0.15 0.81 -0.75 4.35 4.45 2gueA1 LEU 95 HB2 -0.17 -0.04 0.13 -0.04 1.64 1.52 2gueA1 LEU 95 HB3 -0.33 0.03 -0.07 -0.04 1.64 1.23 2gueA1 LEU 95 HG -0.20 -0.00 -0.13 -0.04 1.64 1.26 2gueA1 LEU 95 HD13 -0.54 -0.01 -0.13 -0.04 0.93 0.21 2gueA1 LEU 95 HD23 -0.45 0.03 -0.08 -0.04 0.89 0.34 2gueA1 SER 96 H -0.01 0.30 0.15 -0.55 8.46 8.35 2gueA1 SER 96 HA 0.02 0.14 1.00 -0.75 4.49 4.90 2gueA1 SER 96 HB2 0.03 0.04 -0.05 -0.04 3.95 3.93 2gueA1 SER 96 HB3 0.03 -0.01 0.01 -0.04 3.93 3.92 2gueA1 ASN 97 H 0.07 0.15 0.20 -0.55 8.53 8.41 2gueA1 ASN 97 HA 0.14 0.01 0.40 -0.75 4.76 4.56 2gueA1 ASN 97 HB2 0.08 0.17 -0.12 -0.04 2.88 2.97 2gueA1 ASN 97 HB3 0.16 -0.08 0.34 -0.04 2.79 3.17 2gueA1 ASN 97 HD21 0.05 -0.00 -0.01 -0.04 7.03 7.02 2gueA1 ASN 97 HD22 0.05 -0.05 -0.14 -0.04 7.74 7.55 2gueA1 VAL 98 H 0.13 0.55 0.07 -0.55 8.24 8.44 2gueA1 VAL 98 HA 0.08 0.25 1.12 -0.75 4.13 4.83 2gueA1 VAL 98 HB 0.13 0.03 -0.06 -0.04 2.12 2.18 2gueA1 VAL 98 HG13 -0.07 -0.02 -0.33 -0.04 0.97 0.51 2gueA1 VAL 98 HG23 -0.04 0.02 -0.43 -0.04 0.95 0.45 2gueA1 LYS 99 H 0.00 0.52 0.25 -0.55 8.42 8.63 2gueA1 LYS 99 HA 0.16 0.25 0.28 -0.75 4.32 4.25 2gueA1 LYS 99 HB2 -0.26 0.07 0.09 -0.04 1.87 1.73 2gueA1 LYS 99 HB3 -0.04 -0.08 0.12 -0.04 1.79 1.75 2gueA1 LYS 99 HG2 -0.21 0.05 -0.32 -0.04 1.46 0.94 2gueA1 LYS 99 HG3 -0.78 -0.03 -0.06 -0.04 1.46 0.56 2gueA1 LYS 99 HD2 -0.39 0.00 -0.06 -0.04 1.69 1.20 2gueA1 LYS 99 HD3 -0.22 -0.04 -0.08 -0.04 1.68 1.30 2gueA1 LYS 99 HE2 -0.34 0.03 -0.10 -0.04 2.99 2.54 2gueA1 LYS 99 HE3 -0.63 0.01 -0.09 -0.04 2.99 2.24 2gueA1 VAL 100 H 0.04 0.34 0.10 -0.55 8.24 8.17 2gueA1 VAL 100 HA 0.07 0.08 0.68 -0.75 4.13 4.20 2gueA1 VAL 100 HB -0.12 -0.12 0.11 -0.04 2.12 1.95 2gueA1 VAL 100 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.70 2gueA1 VAL 100 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.75 2gueA1 ILE 101 H 0.05 0.62 0.46 -0.55 8.25 8.84 2gueA1 ILE 101 HA -0.07 0.13 0.85 -0.75 4.18 4.34 2gueA1 ILE 101 HB 0.03 -0.03 -0.13 -0.04 1.89 1.72 2gueA1 ILE 101 HG12 -0.04 0.01 -0.06 -0.04 1.49 1.36 2gueA1 ILE 101 HG13 -0.09 0.01 -0.14 -0.04 1.21 0.95 2gueA1 ILE 101 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.70 2gueA1 ILE 101 HD13 -0.12 0.02 -0.16 -0.04 0.88 0.58 2gueA1 GLN 102 H 0.10 0.48 0.32 -0.55 8.47 8.82 2gueA1 GLN 102 HA -0.00 0.12 0.72 -0.75 4.36 4.45 2gueA1 GLN 102 HB2 -0.07 0.07 -0.22 -0.04 2.15 1.88 2gueA1 GLN 102 HB3 -0.02 -0.06 -0.00 -0.04 2.02 1.90 2gueA1 GLN 102 HG2 -0.17 0.01 -0.07 -0.04 2.40 2.13 2gueA1 GLN 102 HG3 -0.01 -0.02 -0.25 -0.04 2.39 2.07 2gueA1 GLN 102 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 2gueA1 GLN 102 HE22 -0.07 -0.01 -0.02 -0.04 7.69 7.55 2gueA1 ILE 103 H 0.03 0.24 0.11 -0.55 8.25 8.08 2gueA1 ILE 103 HA 0.10 0.18 0.89 -0.75 4.18 4.60 2gueA1 ILE 103 HB 0.03 -0.02 0.10 -0.04 1.89 1.97 2gueA1 ILE 103 HG12 0.02 0.05 -0.06 -0.04 1.49 1.47 2gueA1 ILE 103 HG13 -0.00 -0.09 -0.33 -0.04 1.21 0.75 2gueA1 ILE 103 HG23 0.05 0.00 -0.15 -0.04 0.93 0.79 2gueA1 ILE 103 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.73 2gueA1 ASN 104 H 0.15 0.58 0.21 -0.55 8.53 8.93 2gueA1 ASN 104 HA -0.02 0.19 0.81 -0.75 4.76 4.99 2gueA1 ASN 104 HB2 0.18 0.02 0.08 -0.04 2.88 3.11 2gueA1 ASN 104 HB3 0.04 -0.00 0.18 -0.04 2.79 2.96 2gueA1 ASN 104 HD21 -0.14 0.00 -0.04 -0.04 7.03 6.81 2gueA1 ASN 104 HD22 0.09 0.01 -0.02 -0.04 7.74 7.78 2gueA1 GLY 105 H -0.01 0.32 0.20 -0.55 8.43 8.39 2gueA1 GLY 105 HA2 0.03 -0.07 0.16 -0.51 4.01 3.62 2gueA1 GLY 105 HA3 0.02 0.19 0.49 -0.51 4.01 4.20 2gueA1 SER 106 H 0.05 0.42 0.25 -0.55 8.46 8.63 2gueA1 SER 106 HA 0.04 0.17 0.59 -0.75 4.49 4.54 2gueA1 SER 106 HB2 0.05 -0.05 0.04 -0.04 3.95 3.94 2gueA1 SER 106 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 2gueA1 ALA 107 H 0.07 0.31 0.18 -0.55 8.40 8.42 2gueA1 ALA 107 HA 0.14 0.10 1.06 -0.75 4.34 4.88 2gueA1 ALA 107 HB3 0.12 0.03 -0.22 -0.04 1.41 1.30 2gueA1 GLY 108 H 0.14 0.60 0.20 -0.55 8.43 8.83 2gueA1 GLY 108 HA2 0.06 0.20 0.68 -0.51 4.01 4.45 2gueA1 GLY 108 HA3 0.10 -0.06 0.46 -0.51 4.01 4.00 2gueA1 ASP 109 H 0.04 0.15 0.20 -0.55 8.40 8.25 2gueA1 ASP 109 HA -0.20 0.11 0.59 -0.75 4.63 4.39 2gueA1 ASP 109 HB2 -0.18 -0.00 0.15 -0.04 2.71 2.63 2gueA1 ASP 109 HB3 -0.71 -0.02 0.12 -0.04 2.70 2.05 2gueA1 TYR 110 H 0.13 -0.04 -0.03 -0.55 8.29 7.79 2gueA1 TYR 110 HA 0.00 0.24 1.00 -0.75 4.56 5.05 2gueA1 TYR 110 HB2 -0.04 -0.04 -0.03 -0.04 3.06 2.91 2gueA1 TYR 110 HB3 -0.02 0.22 0.14 -0.04 2.98 3.27 2gueA1 TYR 110 HD2 -0.19 -0.00 -0.08 -0.04 7.15 6.84 2gueA1 TYR 110 HE2 -0.09 -0.02 -0.04 -0.04 6.85 6.66 2gueA1 LEU 111 H 0.23 0.63 0.13 -0.55 8.37 8.81 2gueA1 LEU 111 HA 0.17 0.10 0.93 -0.75 4.35 4.80 2gueA1 LEU 111 HB2 0.12 0.01 -0.25 -0.04 1.64 1.48 2gueA1 LEU 111 HB3 0.17 0.02 0.03 -0.04 1.64 1.82 2gueA1 LEU 111 HG 0.14 -0.07 -0.35 -0.04 1.64 1.32 2gueA1 LEU 111 HD13 0.10 0.05 -0.07 -0.04 0.93 0.97 2gueA1 LEU 111 HD23 0.11 -0.01 -0.19 -0.04 0.89 0.76 2gueA1 ASP 112 H 0.18 0.54 0.39 -0.55 8.40 8.96 2gueA1 ASP 112 HA 0.24 0.06 0.43 -0.75 4.63 4.60 2gueA1 ASP 112 HB2 0.10 0.09 0.06 -0.04 2.71 2.92 2gueA1 ASP 112 HB3 0.02 0.04 0.00 -0.04 2.70 2.72 2gueA1 SER 113 H 0.09 0.34 0.26 -0.55 8.46 8.60 2gueA1 SER 113 HA 0.05 0.15 0.66 -0.75 4.49 4.59 2gueA1 SER 113 HB2 0.02 0.08 -0.03 -0.04 3.95 3.98 2gueA1 SER 113 HB3 0.01 0.13 -0.27 -0.04 3.93 3.77 2gueA1 LEU 114 H 0.03 0.32 0.17 -0.55 8.37 8.35 2gueA1 LEU 114 HA 0.04 0.29 0.90 -0.75 4.35 4.83 2gueA1 LEU 114 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 2gueA1 LEU 114 HB3 0.04 0.02 -0.02 -0.04 1.64 1.64 2gueA1 LEU 114 HG 0.07 -0.09 -0.32 -0.04 1.64 1.26 2gueA1 LEU 114 HD13 0.08 -0.00 -0.09 -0.04 0.93 0.88 2gueA1 LEU 114 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 2gueA1 ASP 115 H 0.05 0.64 -0.05 -0.55 8.40 8.49 2gueA1 ASP 115 HA -0.05 0.15 0.65 -0.75 4.63 4.62 2gueA1 ASP 115 HB2 0.03 0.00 -0.15 -0.04 2.71 2.55 2gueA1 ASP 115 HB3 0.13 -0.09 0.04 -0.04 2.70 2.74 2gueA1 ILE 116 H -0.05 0.22 -0.00 -0.55 8.25 7.87 2gueA1 ILE 116 HA 0.08 0.19 0.89 -0.75 4.18 4.59 2gueA1 ILE 116 HB 0.01 0.00 0.02 -0.04 1.89 1.88 2gueA1 ILE 116 HG12 0.00 -0.01 -0.14 -0.04 1.49 1.30 2gueA1 ILE 116 HG13 -0.01 0.03 -0.09 -0.04 1.21 1.09 2gueA1 ILE 116 HG23 0.02 0.01 -0.16 -0.04 0.93 0.76 2gueA1 ILE 116 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 2gueA1 TYR 117 H 0.26 0.63 0.36 -0.55 8.29 8.99 2gueA1 TYR 117 HA -0.01 0.14 0.70 -0.75 4.56 4.64 2gueA1 TYR 117 HB2 -0.01 -0.10 0.19 -0.04 3.06 3.10 2gueA1 TYR 117 HB3 -0.04 0.04 0.00 -0.04 2.98 2.94 2gueA1 TYR 117 HD2 -0.02 0.04 -0.07 -0.04 7.15 7.06 2gueA1 TYR 117 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 2gueA1 TYR 118 H -0.17 0.35 0.21 -0.55 8.29 8.13 2gueA1 TYR 118 HA -0.06 0.08 0.91 -0.75 4.56 4.73 2gueA1 TYR 118 HB2 -0.07 0.08 -0.21 -0.04 3.06 2.82 2gueA1 TYR 118 HB3 -0.04 -0.01 -0.49 -0.04 2.98 2.39 2gueA1 TYR 118 HD2 -0.09 0.09 -0.50 -0.04 7.15 6.61 2gueA1 TYR 118 HE2 -0.08 0.04 -0.08 -0.04 6.85 6.69 2gueA1 GLU 119 H -0.05 0.65 0.32 -0.55 8.60 8.98 2gueA1 GLU 119 HA -0.28 0.13 0.87 -0.75 4.29 4.26 2gueA1 GLU 119 HB2 -0.37 -0.08 0.12 -0.04 2.09 1.71 2gueA1 GLU 119 HB3 -0.51 0.05 -0.01 -0.04 1.99 1.49 2gueA1 GLU 119 HG2 -0.15 -0.05 -0.03 -0.04 2.34 2.07 2gueA1 GLU 119 HG3 -0.13 0.01 -0.01 -0.04 2.34 2.17 2gueA1 GLN 120 H -0.29 0.18 0.08 -0.55 8.47 7.90 2gueA1 GLN 120 HA -0.04 0.18 0.89 -0.75 4.36 4.63 2gueA1 GLN 120 HB2 0.05 -0.04 -0.01 -0.04 2.15 2.11 2gueA1 GLN 120 HB3 -0.10 -0.04 0.15 -0.04 2.02 1.99 2gueA1 GLN 120 HG2 0.05 -0.07 -0.01 -0.04 2.40 2.32 2gueA1 GLN 120 HG3 0.02 0.12 -0.19 -0.04 2.39 2.30 2gueA1 GLN 120 HE21 0.06 0.31 0.12 -0.04 6.97 7.42 2gueA1 GLN 120 HE22 0.06 0.32 0.01 -0.04 7.69 8.04 2gueA1 TYR 121 H -0.01 0.78 0.25 -0.55 8.29 8.77 2gueA1 TYR 121 HA 0.01 0.18 0.69 -0.75 4.56 4.69 2gueA1 TYR 121 HB2 0.04 0.10 0.09 -0.04 3.06 3.24 2gueA1 TYR 121 HB3 0.02 -0.04 0.05 -0.04 2.98 2.96 2gueA1 TYR 121 HD2 0.02 0.05 -0.25 -0.04 7.15 6.93 2gueA1 TYR 121 HE2 -0.07 0.00 -0.20 -0.04 6.85 6.54