============================================================================= 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 6 0.900 -43.349 24.159 -21.282 -99.200 -91.000 TYR 9 0.840 -31.231 14.531 -26.979 -99.200 -91.000 PHE 12 1.000 -28.915 16.630 -34.577 -99.200 -91.000 TRP 17 1.040 -32.059 16.216 -40.587 -99.200 -91.000 TRP6 17 1.020 -32.274 18.277 -39.458 -99.200 -91.000 TRP 20 1.040 -26.473 17.069 -43.278 -99.200 -91.000 TRP6 20 1.020 -28.066 18.378 -42.123 -99.200 -91.000 TYR 27 0.840 -29.829 21.079 -30.578 -99.200 -91.000 HIS 28 0.900 -31.297 17.657 -23.163 -99.200 -91.000 PHE 30 1.000 -33.337 23.042 -22.488 -99.200 -91.000 TYR 31 0.840 -41.830 23.013 -26.155 -99.200 -91.000 HIS 33 0.900 -47.455 26.188 -25.075 -99.200 -91.000 PHE 38 1.000 -51.887 44.386 -16.121 -99.200 -91.000 HIS 43 0.900 -40.483 35.421 -14.867 -99.200 -91.000 HIS 49 0.900 -46.433 45.813 -30.160 -99.200 -91.000 TYR 80 0.840 -22.713 20.785 -42.339 -99.200 -91.000 TYR 92 0.840 -25.309 24.759 -37.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gooA1 SER 12 HA 0.05 -0.10 0.22 -0.75 4.49 3.91 2gooA1 SER 12 HB2 0.08 -0.04 0.04 -0.04 3.95 4.00 2gooA1 SER 12 HB3 0.13 -0.01 -0.02 -0.04 3.93 3.99 2gooA1 SER 13 H 0.04 0.04 0.07 -0.55 8.46 8.07 2gooA1 SER 13 HA 0.03 0.12 0.53 -0.75 4.49 4.42 2gooA1 SER 13 HB2 0.04 -0.07 0.09 -0.04 3.95 3.97 2gooA1 SER 13 HB3 0.05 0.09 -0.07 -0.04 3.93 3.96 2gooA1 CYS 14 H 0.02 0.58 0.05 -0.55 8.50 8.60 2gooA1 CYS 14 HA 0.05 0.03 0.00 -0.75 4.58 3.92 2gooA1 CYS 14 HB2 0.01 0.11 -0.24 -0.04 2.97 2.81 2gooA1 CYS 14 HB3 0.01 -0.08 -0.03 -0.04 2.97 2.83 2gooA1 LYS 15 H 0.09 0.47 0.22 -0.55 8.42 8.65 2gooA1 LYS 15 HA -0.02 0.02 0.44 -0.75 4.32 4.01 2gooA1 LYS 15 HB2 -0.13 -0.11 0.15 -0.04 1.87 1.73 2gooA1 LYS 15 HB3 -0.04 0.11 -0.25 -0.04 1.79 1.56 2gooA1 LYS 15 HG2 -0.13 0.15 -0.05 -0.04 1.46 1.40 2gooA1 LYS 15 HG3 -0.59 0.07 -0.33 -0.04 1.46 0.57 2gooA1 LYS 15 HD2 -0.16 -0.06 -0.03 -0.04 1.69 1.41 2gooA1 LYS 15 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.49 2gooA1 LYS 15 HE2 -0.09 0.02 -0.08 -0.04 2.99 2.80 2gooA1 LYS 15 HE3 -0.27 0.01 -0.04 -0.04 2.99 2.64 2gooA1 ARG 16 H -0.13 0.10 0.12 -0.55 8.46 8.00 2gooA1 ARG 16 HA -0.07 0.22 0.79 -0.75 4.34 4.52 2gooA1 ARG 16 HB2 -0.12 -0.09 -0.02 -0.04 1.90 1.63 2gooA1 ARG 16 HB3 -0.19 -0.02 0.04 -0.04 1.80 1.59 2gooA1 ARG 16 HG2 -0.11 0.03 -0.17 -0.04 1.67 1.38 2gooA1 ARG 16 HG3 -0.04 -0.01 -0.08 -0.04 1.67 1.50 2gooA1 ARG 16 HD2 -0.54 0.19 -0.12 -0.04 3.22 2.71 2gooA1 ARG 16 HD3 -0.26 -0.07 -0.30 -0.04 3.22 2.55 2gooA1 HIS 17 H -0.15 0.77 0.41 -0.55 8.41 8.89 2gooA1 HIS 17 HA -0.11 0.16 0.84 -0.75 4.63 4.77 2gooA1 HIS 17 HB2 -1.33 -0.01 -0.01 -0.04 3.26 1.87 2gooA1 HIS 17 HB3 -0.36 0.04 0.04 -0.04 3.20 2.87 2gooA1 HIS 17 HD2 -0.21 0.01 -0.08 -0.04 6.97 6.66 2gooA1 HIS 17 HE1 0.03 -0.03 -0.09 -0.04 7.75 7.62 2gooA1 PRO 18 HA 0.21 0.03 0.55 -0.51 4.44 4.72 2gooA1 PRO 18 HB2 0.07 -0.01 -0.03 -0.04 2.28 2.27 2gooA1 PRO 18 HB3 0.10 0.03 0.07 -0.04 2.02 2.18 2gooA1 PRO 18 HG2 0.08 0.03 0.08 -0.04 2.03 2.18 2gooA1 PRO 18 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 2gooA1 PRO 18 HD2 0.11 0.12 0.21 -0.04 3.68 4.07 2gooA1 PRO 18 HD3 0.05 0.17 0.18 -0.04 3.65 4.01 2gooA1 LEU 19 H -0.13 0.13 0.07 -0.55 8.37 7.89 2gooA1 LEU 19 HA 0.05 0.10 0.37 -0.75 4.35 4.12 2gooA1 LEU 19 HB2 0.32 0.20 0.01 -0.04 1.64 2.13 2gooA1 LEU 19 HB3 0.15 -0.09 -0.10 -0.04 1.64 1.56 2gooA1 LEU 19 HG -0.14 -0.14 -0.28 -0.04 1.64 1.05 2gooA1 LEU 19 HD13 -0.07 0.01 -0.07 -0.04 0.93 0.76 2gooA1 LEU 19 HD23 -0.02 0.06 -0.10 -0.04 0.89 0.79 2gooA1 TYR 20 H 0.03 0.22 0.10 -0.55 8.29 8.09 2gooA1 TYR 20 HA -0.46 0.14 0.92 -0.75 4.56 4.41 2gooA1 TYR 20 HB2 -0.34 -0.01 0.02 -0.04 3.06 2.69 2gooA1 TYR 20 HB3 -0.20 0.01 0.10 -0.04 2.98 2.84 2gooA1 TYR 20 HD2 -0.88 -0.04 -0.27 -0.04 7.15 5.93 2gooA1 TYR 20 HE2 -0.27 -0.01 -0.22 -0.04 6.85 6.31 2gooA1 VAL 21 H -0.98 0.82 0.34 -0.55 8.24 7.87 2gooA1 VAL 21 HA -0.38 0.13 0.79 -0.75 4.13 3.91 2gooA1 VAL 21 HB -0.75 -0.02 0.20 -0.04 2.12 1.51 2gooA1 VAL 21 HG13 -0.15 0.00 -0.12 -0.04 0.97 0.66 2gooA1 VAL 21 HG23 -0.37 0.02 -0.03 -0.04 0.95 0.53 2gooA1 ASP 22 H -0.27 0.25 0.13 -0.55 8.40 7.96 2gooA1 ASP 22 HA -0.40 0.18 0.88 -0.75 4.63 4.54 2gooA1 ASP 22 HB2 0.15 0.07 -0.00 -0.04 2.71 2.89 2gooA1 ASP 22 HB3 -0.04 -0.04 0.18 -0.04 2.70 2.77 2gooA1 PHE 23 H -0.23 0.75 0.36 -0.55 8.34 8.67 2gooA1 PHE 23 HA 0.00 0.06 0.23 -0.75 4.62 4.16 2gooA1 PHE 23 HB2 0.08 0.19 0.04 -0.04 3.15 3.43 2gooA1 PHE 23 HB3 0.23 -0.09 -0.11 -0.04 3.06 3.04 2gooA1 PHE 23 HD2 0.11 0.10 -0.22 -0.04 7.28 7.23 2gooA1 PHE 23 HE2 0.16 0.03 -0.15 -0.04 7.38 7.37 2gooA1 PHE 23 HZ 0.03 0.01 -0.11 -0.04 7.32 7.21 2gooA1 SER 24 H 0.10 0.17 -0.14 -0.55 8.46 8.05 2gooA1 SER 24 HA 0.11 0.00 0.60 -0.75 4.49 4.44 2gooA1 SER 24 HB2 0.05 -0.03 0.09 -0.04 3.95 4.01 2gooA1 SER 24 HB3 0.04 0.07 -0.02 -0.04 3.93 3.98 2gooA1 ASP 25 H -0.01 0.09 -0.13 -0.55 8.40 7.80 2gooA1 ASP 25 HA -0.03 0.07 0.45 -0.75 4.63 4.37 2gooA1 ASP 25 HB2 -0.08 0.18 0.18 -0.04 2.71 2.95 2gooA1 ASP 25 HB3 -0.08 0.04 0.02 -0.04 2.70 2.63 2gooA1 VAL 26 H -0.09 0.19 -0.31 -0.55 8.24 7.48 2gooA1 VAL 26 HA -0.23 0.21 0.80 -0.75 4.13 4.17 2gooA1 VAL 26 HB -0.78 0.02 0.10 -0.04 2.12 1.42 2gooA1 VAL 26 HG13 -0.28 0.00 -0.07 -0.04 0.97 0.58 2gooA1 VAL 26 HG23 -0.58 -0.00 -0.09 -0.04 0.95 0.24 2gooA1 GLY 27 H -0.02 0.19 -0.35 -0.55 8.43 7.70 2gooA1 GLY 27 HA2 0.08 0.03 0.35 -0.51 4.01 3.96 2gooA1 GLY 27 HA3 0.04 0.10 0.49 -0.51 4.01 4.14 2gooA1 TRP 28 H 0.28 0.73 0.18 -0.55 7.97 8.61 2gooA1 TRP 28 HA 0.23 0.22 0.87 -0.75 4.62 5.18 2gooA1 TRP 28 HB2 0.17 0.01 0.05 -0.04 3.23 3.42 2gooA1 TRP 28 HB3 0.12 -0.06 0.14 -0.04 3.23 3.40 2gooA1 TRP 28 HD1 0.13 0.18 -0.31 -0.04 7.22 7.18 2gooA1 TRP 28 HE1 -0.02 0.01 -0.06 -0.04 10.20 10.09 2gooA1 TRP 28 HE3 -0.16 -0.03 -0.07 -0.04 7.59 7.29 2gooA1 TRP 28 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.41 2gooA1 TRP 28 HZ3 0.12 0.00 -0.06 -0.04 7.13 7.16 2gooA1 TRP 28 HH2 0.10 0.01 -0.04 -0.04 7.19 7.22 2gooA1 ASN 29 H 0.25 0.15 -0.11 -0.55 8.53 8.28 2gooA1 ASN 29 HA 0.18 0.18 0.44 -0.75 4.76 4.81 2gooA1 ASN 29 HB2 0.15 -0.05 0.07 -0.04 2.88 3.01 2gooA1 ASN 29 HB3 0.12 0.05 -0.08 -0.04 2.79 2.85 2gooA1 ASN 29 HD21 0.08 -0.00 0.02 -0.04 7.03 7.09 2gooA1 ASN 29 HD22 0.09 0.04 -0.04 -0.04 7.74 7.79 2gooA1 ASP 30 H 0.21 0.10 -0.30 -0.55 8.40 7.86 2gooA1 ASP 30 HA 0.11 0.10 0.35 -0.75 4.63 4.44 2gooA1 ASP 30 HB2 0.11 0.02 0.04 -0.04 2.71 2.85 2gooA1 ASP 30 HB3 0.11 -0.03 0.03 -0.04 2.70 2.78 2gooA1 TRP 31 H 0.25 0.21 -0.59 -0.55 7.97 7.30 2gooA1 TRP 31 HA -0.01 0.17 0.72 -0.75 4.62 4.75 2gooA1 TRP 31 HB2 -0.07 0.00 -0.10 -0.04 3.23 3.01 2gooA1 TRP 31 HB3 -0.12 0.02 0.07 -0.04 3.23 3.15 2gooA1 TRP 31 HD1 0.01 0.25 0.19 -0.04 7.22 7.62 2gooA1 TRP 31 HE1 -0.12 -0.03 -0.08 -0.04 10.20 9.92 2gooA1 TRP 31 HE3 -1.00 -0.01 0.02 -0.04 7.59 6.56 2gooA1 TRP 31 HZ2 -0.73 -0.03 -0.07 -0.04 7.44 6.56 2gooA1 TRP 31 HZ3 -3.37 -0.00 -0.05 -0.04 7.13 3.67 2gooA1 TRP 31 HH2 -0.97 -0.01 -0.06 -0.04 7.19 6.12 2gooA1 ILE 32 H -0.06 0.46 0.15 -0.55 8.25 8.25 2gooA1 ILE 32 HA -0.46 0.10 1.03 -0.75 4.18 4.10 2gooA1 ILE 32 HB -0.39 0.01 0.11 -0.04 1.89 1.58 2gooA1 ILE 32 HG12 -1.31 0.01 -0.07 -0.04 1.49 0.08 2gooA1 ILE 32 HG13 -1.65 -0.11 -0.14 -0.04 1.21 -0.73 2gooA1 ILE 32 HG23 -0.36 0.02 -0.20 -0.04 0.93 0.34 2gooA1 ILE 32 HD13 -1.30 -0.01 -0.05 -0.04 0.88 -0.52 2gooA1 VAL 33 H -0.11 0.33 0.22 -0.55 8.24 8.13 2gooA1 VAL 33 HA 0.00 0.16 0.61 -0.75 4.13 4.14 2gooA1 VAL 33 HB -0.00 -0.00 0.03 -0.04 2.12 2.10 2gooA1 VAL 33 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.72 2gooA1 VAL 33 HG23 -0.02 -0.03 -0.15 -0.04 0.95 0.72 2gooA1 ALA 34 H -0.05 0.42 0.15 -0.55 8.40 8.37 2gooA1 ALA 34 HA 0.07 0.04 0.30 -0.75 4.34 3.99 2gooA1 ALA 34 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 2gooA1 PRO 35 HA 0.08 0.09 0.38 -0.51 4.44 4.48 2gooA1 PRO 35 HB2 0.10 0.07 0.21 -0.04 2.28 2.62 2gooA1 PRO 35 HB3 0.08 0.01 0.18 -0.04 2.02 2.25 2gooA1 PRO 35 HG2 0.28 -0.06 -0.07 -0.04 2.03 2.13 2gooA1 PRO 35 HG3 0.09 0.05 0.08 -0.04 2.03 2.21 2gooA1 PRO 35 HD2 0.16 0.06 0.28 -0.04 3.68 4.13 2gooA1 PRO 35 HD3 0.06 0.36 0.45 -0.04 3.65 4.47 2gooA1 PRO 36 HA 0.19 0.17 0.67 -0.51 4.44 4.96 2gooA1 PRO 36 HB2 0.08 -0.04 0.02 -0.04 2.28 2.30 2gooA1 PRO 36 HB3 0.08 0.06 0.15 -0.04 2.02 2.27 2gooA1 PRO 36 HG2 0.09 0.03 0.09 -0.04 2.03 2.19 2gooA1 PRO 36 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 2gooA1 PRO 36 HD2 0.08 0.12 0.27 -0.04 3.68 4.12 2gooA1 PRO 36 HD3 0.07 0.14 0.19 -0.04 3.65 4.01 2gooA1 GLY 37 H -0.01 0.31 -0.08 -0.55 8.43 8.11 2gooA1 GLY 37 HA2 -1.33 0.07 0.32 -0.51 4.01 2.57 2gooA1 GLY 37 HA3 -0.68 0.02 0.60 -0.51 4.01 3.44 2gooA1 TYR 38 H -1.02 0.55 0.32 -0.55 8.29 7.59 2gooA1 TYR 38 HA -0.20 0.08 0.65 -0.75 4.56 4.33 2gooA1 TYR 38 HB2 -0.05 0.03 0.06 -0.04 3.06 3.06 2gooA1 TYR 38 HB3 -0.11 0.08 -0.30 -0.04 2.98 2.60 2gooA1 TYR 38 HD2 -0.19 0.02 -0.21 -0.04 7.15 6.74 2gooA1 TYR 38 HE2 0.09 0.13 -0.12 -0.04 6.85 6.91 2gooA1 HIS 39 H 0.04 0.18 0.15 -0.55 8.41 8.24 2gooA1 HIS 39 HA -0.41 0.05 0.93 -0.75 4.63 4.45 2gooA1 HIS 39 HB2 -0.13 0.03 0.19 -0.04 3.26 3.32 2gooA1 HIS 39 HB3 -1.04 0.03 0.02 -0.04 3.20 2.17 2gooA1 HIS 39 HD2 0.08 0.03 0.04 -0.04 6.97 7.07 2gooA1 HIS 39 HE1 -0.11 0.01 -0.04 -0.04 7.75 7.57 2gooA1 ALA 40 H -0.52 0.43 0.46 -0.55 8.40 8.22 2gooA1 ALA 40 HA 0.03 0.13 0.77 -0.75 4.34 4.52 2gooA1 ALA 40 HB3 -0.33 0.00 0.14 -0.04 1.41 1.18 2gooA1 PHE 41 H -0.34 0.23 0.24 -0.55 8.34 7.92 2gooA1 PHE 41 HA 0.08 -0.02 0.39 -0.75 4.62 4.31 2gooA1 PHE 41 HB2 0.05 0.10 0.27 -0.04 3.15 3.53 2gooA1 PHE 41 HB3 0.00 0.04 0.18 -0.04 3.06 3.24 2gooA1 PHE 41 HD2 0.03 0.09 -0.30 -0.04 7.28 7.07 2gooA1 PHE 41 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.24 2gooA1 PHE 41 HZ -0.09 -0.03 -0.05 -0.04 7.32 7.10 2gooA1 TYR 42 H 0.10 0.53 0.28 -0.55 8.29 8.63 2gooA1 TYR 42 HA 0.14 0.10 0.24 -0.75 4.56 4.28 2gooA1 TYR 42 HB2 0.09 0.01 0.15 -0.04 3.06 3.27 2gooA1 TYR 42 HB3 0.07 0.09 0.02 -0.04 2.98 3.12 2gooA1 TYR 42 HD2 0.08 0.08 -0.33 -0.04 7.15 6.94 2gooA1 TYR 42 HE2 -0.12 0.06 -0.11 -0.04 6.85 6.64 2gooA1 CYS 43 H 0.28 0.20 0.14 -0.55 8.50 8.57 2gooA1 CYS 43 HA 0.12 0.28 0.84 -0.75 4.58 5.07 2gooA1 CYS 43 HB2 0.13 0.07 -0.11 -0.04 2.97 3.02 2gooA1 CYS 43 HB3 0.10 -0.01 -0.31 -0.04 2.97 2.71 2gooA1 HIS 44 H 0.27 0.60 0.28 -0.55 8.41 9.01 2gooA1 HIS 44 HA 0.13 0.06 0.51 -0.75 4.63 4.58 2gooA1 HIS 44 HB2 0.28 0.09 -0.25 -0.04 3.26 3.34 2gooA1 HIS 44 HB3 -0.14 -0.01 -0.09 -0.04 3.20 2.93 2gooA1 HIS 44 HD2 0.07 0.03 0.06 -0.04 6.97 7.09 2gooA1 HIS 44 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 2gooA1 GLY 45 H -0.42 0.15 0.12 -0.55 8.43 7.73 2gooA1 GLY 45 HA2 -0.00 0.07 0.21 -0.51 4.01 3.78 2gooA1 GLY 45 HA3 0.09 0.29 0.41 -0.51 4.01 4.28 2gooA1 GLU 46 H 0.02 0.68 0.26 -0.55 8.60 9.01 2gooA1 GLU 46 HA -0.02 0.03 0.38 -0.75 4.29 3.92 2gooA1 GLU 46 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 2gooA1 GLU 46 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 2gooA1 GLU 46 HG2 0.01 -0.05 -0.46 -0.04 2.34 1.81 2gooA1 GLU 46 HG3 0.01 -0.00 -0.04 -0.04 2.34 2.26 2gooA1 CYS 47 H -0.00 0.21 0.10 -0.55 8.50 8.26 2gooA1 CYS 47 HA -0.01 0.14 0.82 -0.75 4.58 4.79 2gooA1 CYS 47 HB2 0.00 0.12 0.08 -0.04 2.97 3.13 2gooA1 CYS 47 HB3 0.00 -0.04 -0.04 -0.04 2.97 2.85 2gooA1 PRO 48 HA 0.05 0.09 0.35 -0.51 4.44 4.42 2gooA1 PRO 48 HB2 0.02 0.18 -0.05 -0.04 2.28 2.40 2gooA1 PRO 48 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.96 2gooA1 PRO 48 HG2 -0.02 0.11 -0.09 -0.04 2.03 1.99 2gooA1 PRO 48 HG3 0.01 -0.00 -0.03 -0.04 2.03 1.96 2gooA1 PRO 48 HD2 -0.02 0.02 0.11 -0.04 3.68 3.75 2gooA1 PRO 48 HD3 0.00 0.30 -0.03 -0.04 3.65 3.89 2gooA1 PHE 49 H 0.17 0.12 0.11 -0.55 8.34 8.19 2gooA1 PHE 49 HA -0.02 0.04 0.79 -0.75 4.62 4.68 2gooA1 PHE 49 HB2 -0.01 0.05 0.02 -0.04 3.15 3.17 2gooA1 PHE 49 HB3 -0.01 0.01 0.11 -0.04 3.06 3.12 2gooA1 PHE 49 HD2 -0.01 0.00 -0.10 -0.04 7.28 7.13 2gooA1 PHE 49 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 2gooA1 PHE 49 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 2gooA1 PRO 50 HA -0.87 0.04 0.34 -0.51 4.44 3.44 2gooA1 PRO 50 HB2 -0.41 0.06 -0.06 -0.04 2.28 1.83 2gooA1 PRO 50 HB3 -1.12 0.02 0.05 -0.04 2.02 0.93 2gooA1 PRO 50 HG2 -0.25 -0.02 -0.12 -0.04 2.03 1.60 2gooA1 PRO 50 HG3 -0.33 0.02 0.00 -0.04 2.03 1.68 2gooA1 PRO 50 HD2 -0.20 0.09 0.31 -0.04 3.68 3.84 2gooA1 PRO 50 HD3 -0.35 0.09 0.05 -0.04 3.65 3.40 2gooA1 LEU 51 H -0.17 0.09 0.09 -0.55 8.37 7.84 2gooA1 LEU 51 HA -0.11 0.17 0.77 -0.75 4.35 4.43 2gooA1 LEU 51 HB2 -0.06 -0.07 0.12 -0.04 1.64 1.59 2gooA1 LEU 51 HB3 -0.08 -0.00 0.00 -0.04 1.64 1.52 2gooA1 LEU 51 HG -0.01 -0.01 -0.04 -0.04 1.64 1.53 2gooA1 LEU 51 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 2gooA1 LEU 51 HD23 -0.02 0.07 -0.15 -0.04 0.89 0.74 2gooA1 ALA 52 H -0.17 0.19 0.09 -0.55 8.40 7.96 2gooA1 ALA 52 HA -0.11 0.11 0.36 -0.75 4.34 3.95 2gooA1 ALA 52 HB3 -0.13 0.02 0.08 -0.04 1.41 1.33 2gooA1 ASP 53 H -0.04 0.16 0.15 -0.55 8.40 8.12 2gooA1 ASP 53 HA -0.05 0.10 0.39 -0.75 4.63 4.32 2gooA1 ASP 53 HB2 -0.01 0.03 0.16 -0.04 2.71 2.85 2gooA1 ASP 53 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 2gooA1 HIS 54 H -0.02 0.07 -0.18 -0.55 8.41 7.74 2gooA1 HIS 54 HA -0.02 0.11 0.34 -0.75 4.63 4.30 2gooA1 HIS 54 HB2 -0.03 0.07 0.13 -0.04 3.26 3.39 2gooA1 HIS 54 HB3 -0.03 -0.03 0.08 -0.04 3.20 3.18 2gooA1 HIS 54 HD2 -0.03 -0.08 0.00 -0.04 6.97 6.82 2gooA1 HIS 54 HE1 -0.03 0.11 -0.06 -0.04 7.75 7.73 2gooA1 LEU 55 H -0.32 0.40 -0.53 -0.55 8.37 7.37 2gooA1 LEU 55 HA -0.09 0.29 0.80 -0.75 4.35 4.61 2gooA1 LEU 55 HB2 -0.17 0.11 -0.01 -0.04 1.64 1.53 2gooA1 LEU 55 HB3 -0.09 -0.18 0.12 -0.04 1.64 1.45 2gooA1 LEU 55 HG -0.60 -0.11 -0.08 -0.04 1.64 0.81 2gooA1 LEU 55 HD13 -0.12 -0.03 0.04 -0.04 0.93 0.77 2gooA1 LEU 55 HD23 -0.05 0.05 -0.14 -0.04 0.89 0.71 2gooA1 ASN 56 H -0.06 0.40 -0.21 -0.55 8.53 8.12 2gooA1 ASN 56 HA -0.02 0.03 0.32 -0.75 4.76 4.34 2gooA1 ASN 56 HB2 -0.00 0.04 -0.27 -0.04 2.88 2.60 2gooA1 ASN 56 HB3 -0.00 -0.03 0.10 -0.04 2.79 2.81 2gooA1 ASN 56 HD21 0.02 -0.06 -0.05 -0.04 7.03 6.90 2gooA1 ASN 56 HD22 0.01 0.08 -0.21 -0.04 7.74 7.57 2gooA1 SER 57 H -0.04 0.03 -0.16 -0.55 8.46 7.75 2gooA1 SER 57 HA 0.00 0.33 0.60 -0.75 4.49 4.67 2gooA1 SER 57 HB2 -0.02 -0.04 -0.01 -0.04 3.95 3.84 2gooA1 SER 57 HB3 0.00 -0.08 0.04 -0.04 3.93 3.85 2gooA1 THR 58 H 0.03 0.13 0.26 -0.55 8.28 8.14 2gooA1 THR 58 HA 0.02 0.20 0.72 -0.75 4.39 4.58 2gooA1 THR 58 HB 0.06 -0.08 0.19 -0.04 4.32 4.45 2gooA1 THR 58 HG23 0.03 0.07 0.10 -0.04 1.22 1.38 2gooA1 ASN 59 H 0.03 0.21 0.15 -0.55 8.53 8.39 2gooA1 ASN 59 HA 0.02 0.13 0.56 -0.75 4.76 4.72 2gooA1 ASN 59 HB2 0.04 -0.02 0.15 -0.04 2.88 3.01 2gooA1 ASN 59 HB3 0.03 0.04 0.03 -0.04 2.79 2.84 2gooA1 ASN 59 HD21 0.01 0.04 0.04 -0.04 7.03 7.09 2gooA1 ASN 59 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 2gooA1 HIS 60 H 0.13 0.10 -0.12 -0.55 8.41 7.97 2gooA1 HIS 60 HA 0.01 0.11 0.38 -0.75 4.63 4.38 2gooA1 HIS 60 HB2 0.01 0.04 0.10 -0.04 3.26 3.36 2gooA1 HIS 60 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 2gooA1 HIS 60 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 2gooA1 HIS 60 HE1 0.01 0.08 -0.06 -0.04 7.75 7.74 2gooA1 ALA 61 H 0.10 0.07 -0.16 -0.55 8.40 7.86 2gooA1 ALA 61 HA 0.03 0.08 0.44 -0.75 4.34 4.13 2gooA1 ALA 61 HB3 0.04 -0.01 0.00 -0.04 1.41 1.41 2gooA1 ILE 62 H 0.00 0.35 -0.33 -0.55 8.25 7.73 2gooA1 ILE 62 HA 0.03 0.05 0.53 -0.75 4.18 4.04 2gooA1 ILE 62 HB 0.01 0.08 0.17 -0.04 1.89 2.11 2gooA1 ILE 62 HG12 0.01 -0.05 0.04 -0.04 1.49 1.44 2gooA1 ILE 62 HG13 0.00 -0.03 -0.04 -0.04 1.21 1.10 2gooA1 ILE 62 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 2gooA1 ILE 62 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 2gooA1 VAL 63 H -0.06 0.55 -0.02 -0.55 8.24 8.17 2gooA1 VAL 63 HA -0.03 0.03 0.49 -0.75 4.13 3.86 2gooA1 VAL 63 HB -0.16 0.06 0.18 -0.04 2.12 2.16 2gooA1 VAL 63 HG13 -0.07 -0.00 -0.08 -0.04 0.97 0.77 2gooA1 VAL 63 HG23 -0.02 0.04 0.04 -0.04 0.95 0.97 2gooA1 GLN 64 H -0.23 0.62 -0.03 -0.55 8.47 8.28 2gooA1 GLN 64 HA -0.11 0.02 0.45 -0.75 4.36 3.96 2gooA1 GLN 64 HB2 -0.33 -0.00 0.09 -0.04 2.15 1.86 2gooA1 GLN 64 HB3 -0.09 -0.00 0.08 -0.04 2.02 1.98 2gooA1 GLN 64 HG2 -0.02 0.17 -0.15 -0.04 2.40 2.37 2gooA1 GLN 64 HG3 -0.03 -0.06 0.01 -0.04 2.39 2.26 2gooA1 GLN 64 HE21 0.06 -0.06 -0.22 -0.04 6.97 6.71 2gooA1 GLN 64 HE22 0.02 0.61 -0.38 -0.04 7.69 7.90 2gooA1 THR 65 H -0.02 0.48 -0.23 -0.55 8.28 7.97 2gooA1 THR 65 HA 0.02 0.04 0.55 -0.75 4.39 4.24 2gooA1 THR 65 HB 0.10 0.08 0.14 -0.04 4.32 4.60 2gooA1 THR 65 HG23 0.14 0.02 -0.20 -0.04 1.22 1.14 2gooA1 LEU 66 H -0.00 0.44 -0.17 -0.55 8.37 8.09 2gooA1 LEU 66 HA -0.16 0.03 0.55 -0.75 4.35 4.01 2gooA1 LEU 66 HB2 -0.04 0.12 0.21 -0.04 1.64 1.90 2gooA1 LEU 66 HB3 -0.10 -0.04 0.01 -0.04 1.64 1.47 2gooA1 LEU 66 HG 0.07 0.00 0.05 -0.04 1.64 1.72 2gooA1 LEU 66 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 2gooA1 LEU 66 HD23 -0.40 -0.01 0.02 -0.04 0.89 0.46 2gooA1 VAL 67 H -0.05 0.59 -0.03 -0.55 8.24 8.20 2gooA1 VAL 67 HA -0.05 -0.00 0.60 -0.75 4.13 3.92 2gooA1 VAL 67 HB -0.05 0.08 0.15 -0.04 2.12 2.26 2gooA1 VAL 67 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 2gooA1 VAL 67 HG23 -0.04 0.03 0.01 -0.04 0.95 0.90 2gooA1 ASN 68 H -0.03 0.66 -0.13 -0.55 8.53 8.49 2gooA1 ASN 68 HA -0.02 0.23 0.40 -0.75 4.76 4.62 2gooA1 ASN 68 HB2 -0.01 0.19 -0.17 -0.04 2.88 2.85 2gooA1 ASN 68 HB3 -0.01 0.02 0.11 -0.04 2.79 2.87 2gooA1 ASN 68 HD21 0.00 -0.14 0.03 -0.04 7.03 6.87 2gooA1 ASN 68 HD22 -0.00 0.79 0.13 -0.04 7.74 8.62 2gooA1 SER 69 H -0.05 0.35 -0.39 -0.55 8.46 7.82 2gooA1 SER 69 HA -0.04 -0.01 0.42 -0.75 4.49 4.11 2gooA1 SER 69 HB2 -0.15 0.26 0.14 -0.04 3.95 4.16 2gooA1 SER 69 HB3 -0.15 -0.09 -0.01 -0.04 3.93 3.64 2gooA1 VAL 70 H -0.05 0.33 -0.39 -0.55 8.24 7.58 2gooA1 VAL 70 HA -0.05 0.04 0.60 -0.75 4.13 3.97 2gooA1 VAL 70 HB -0.04 0.13 0.20 -0.04 2.12 2.36 2gooA1 VAL 70 HG13 -0.03 -0.04 -0.06 -0.04 0.97 0.81 2gooA1 VAL 70 HG23 -0.07 0.00 0.01 -0.04 0.95 0.85 2gooA1 ASN 71 H -0.03 0.57 -0.09 -0.55 8.53 8.44 2gooA1 ASN 71 HA -0.01 0.02 0.55 -0.75 4.76 4.57 2gooA1 ASN 71 HB2 -0.02 0.08 -0.14 -0.04 2.88 2.76 2gooA1 ASN 71 HB3 -0.01 -0.02 0.11 -0.04 2.79 2.83 2gooA1 ASN 71 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 2gooA1 ASN 71 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2gooA1 SER 72 H -0.01 0.11 0.08 -0.55 8.46 8.09 2gooA1 SER 72 HA -0.01 0.31 0.45 -0.75 4.49 4.50 2gooA1 SER 72 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.01 2gooA1 SER 72 HB3 -0.00 0.10 0.09 -0.04 3.93 4.08 2gooA1 LYS 73 H -0.00 -0.01 -0.39 -0.55 8.42 7.46 2gooA1 LYS 73 HA 0.00 0.06 0.54 -0.75 4.32 4.17 2gooA1 LYS 73 HB2 -0.00 -0.00 -0.02 -0.04 1.87 1.81 2gooA1 LYS 73 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 2gooA1 LYS 73 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 2gooA1 LYS 73 HG3 -0.00 -0.05 -0.00 -0.04 1.46 1.36 2gooA1 LYS 73 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2gooA1 LYS 73 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.63 2gooA1 LYS 73 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2gooA1 LYS 73 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.94 2gooA1 ILE 74 H -0.00 0.33 -0.15 -0.55 8.25 7.88 2gooA1 ILE 74 HA 0.01 0.08 0.71 -0.75 4.18 4.22 2gooA1 ILE 74 HB -0.01 0.11 -0.02 -0.04 1.89 1.93 2gooA1 ILE 74 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.40 2gooA1 ILE 74 HG13 -0.01 -0.05 -0.03 -0.04 1.21 1.08 2gooA1 ILE 74 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.82 2gooA1 ILE 74 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.75 2gooA1 PRO 75 HA 0.01 0.06 0.38 -0.51 4.44 4.38 2gooA1 PRO 75 HB2 0.02 0.18 -0.01 -0.04 2.28 2.43 2gooA1 PRO 75 HB3 0.01 -0.02 0.10 -0.04 2.02 2.08 2gooA1 PRO 75 HG2 0.03 -0.02 0.03 -0.04 2.03 2.02 2gooA1 PRO 75 HG3 0.02 -0.01 0.07 -0.04 2.03 2.07 2gooA1 PRO 75 HD2 0.02 -0.02 0.21 -0.04 3.68 3.85 2gooA1 PRO 75 HD3 0.01 0.30 0.25 -0.04 3.65 4.17 2gooA1 LYS 76 H 0.01 0.06 0.17 -0.55 8.42 8.09 2gooA1 LYS 76 HA 0.01 0.04 0.57 -0.75 4.32 4.19 2gooA1 LYS 76 HB2 0.01 -0.05 0.14 -0.04 1.87 1.92 2gooA1 LYS 76 HB3 0.01 0.09 0.13 -0.04 1.79 1.99 2gooA1 LYS 76 HG2 0.02 0.03 0.09 -0.04 1.46 1.55 2gooA1 LYS 76 HG3 0.01 -0.00 0.09 -0.04 1.46 1.52 2gooA1 LYS 76 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 2gooA1 LYS 76 HD3 0.02 0.07 -0.00 -0.04 1.68 1.72 2gooA1 LYS 76 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2gooA1 LYS 76 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 2gooA1 ALA 77 H 0.01 0.07 0.09 -0.55 8.40 8.03 2gooA1 ALA 77 HA 0.04 0.10 0.52 -0.75 4.34 4.24 2gooA1 ALA 77 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 2gooA1 CYS 78 H 0.03 0.53 0.19 -0.55 8.50 8.70 2gooA1 CYS 78 HA 0.00 0.22 0.95 -0.75 4.58 5.00 2gooA1 CYS 78 HB2 0.02 0.04 -0.07 -0.04 2.97 2.92 2gooA1 CYS 78 HB3 0.02 -0.03 0.00 -0.04 2.97 2.93 2gooA1 CYS 79 H -0.01 0.17 0.13 -0.55 8.50 8.25 2gooA1 CYS 79 HA 0.02 0.30 0.61 -0.75 4.58 4.75 2gooA1 CYS 79 HB2 -0.01 0.18 -0.03 -0.04 2.97 3.07 2gooA1 CYS 79 HB3 -0.00 -0.07 0.06 -0.04 2.97 2.91 2gooA1 VAL 80 H 0.03 0.67 0.37 -0.55 8.24 8.76 2gooA1 VAL 80 HA 0.07 0.17 0.85 -0.75 4.13 4.47 2gooA1 VAL 80 HB 0.05 0.06 0.05 -0.04 2.12 2.24 2gooA1 VAL 80 HG13 0.04 -0.02 -0.34 -0.04 0.97 0.61 2gooA1 VAL 80 HG23 0.03 0.02 -0.19 -0.04 0.95 0.76 2gooA1 PRO 81 HA 0.05 0.19 0.76 -0.51 4.44 4.93 2gooA1 PRO 81 HB2 0.07 0.00 -0.02 -0.04 2.28 2.29 2gooA1 PRO 81 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 2gooA1 PRO 81 HG2 0.10 0.08 0.04 -0.04 2.03 2.21 2gooA1 PRO 81 HG3 0.11 0.00 0.03 -0.04 2.03 2.14 2gooA1 PRO 81 HD2 0.07 0.11 0.19 -0.04 3.68 4.00 2gooA1 PRO 81 HD3 0.09 0.13 0.22 -0.04 3.65 4.06 2gooA1 THR 82 H 0.03 0.51 0.22 -0.55 8.28 8.50 2gooA1 THR 82 HA 0.03 0.20 0.83 -0.75 4.39 4.69 2gooA1 THR 82 HB 0.02 -0.02 -0.01 -0.04 4.32 4.27 2gooA1 THR 82 HG23 0.02 0.04 -0.27 -0.04 1.22 0.97 2gooA1 GLU 83 H 0.03 0.27 0.18 -0.55 8.60 8.53 2gooA1 GLU 83 HA 0.03 0.15 0.66 -0.75 4.29 4.37 2gooA1 GLU 83 HB2 0.01 0.09 -0.17 -0.04 2.09 1.99 2gooA1 GLU 83 HB3 0.01 -0.12 0.02 -0.04 1.99 1.86 2gooA1 GLU 83 HG2 0.02 0.04 -0.12 -0.04 2.34 2.24 2gooA1 GLU 83 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 2gooA1 LEU 84 H 0.04 0.25 0.17 -0.55 8.37 8.28 2gooA1 LEU 84 HA 0.07 0.28 1.10 -0.75 4.35 5.05 2gooA1 LEU 84 HB2 0.07 -0.07 -0.02 -0.04 1.64 1.57 2gooA1 LEU 84 HB3 0.09 -0.03 -0.05 -0.04 1.64 1.61 2gooA1 LEU 84 HG 0.07 0.04 -0.42 -0.04 1.64 1.30 2gooA1 LEU 84 HD13 0.06 -0.00 -0.28 -0.04 0.93 0.66 2gooA1 LEU 84 HD23 0.10 0.04 -0.28 -0.04 0.89 0.71 2gooA1 SER 85 H 0.10 0.57 0.35 -0.55 8.46 8.93 2gooA1 SER 85 HA 0.06 0.17 0.91 -0.75 4.49 4.87 2gooA1 SER 85 HB2 0.06 -0.04 0.18 -0.04 3.95 4.11 2gooA1 SER 85 HB3 0.06 0.03 -0.06 -0.04 3.93 3.91 2gooA1 ALA 86 H 0.06 0.15 0.20 -0.55 8.40 8.26 2gooA1 ALA 86 HA 0.07 0.19 0.72 -0.75 4.34 4.56 2gooA1 ALA 86 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.34 2gooA1 ILE 87 H 0.05 0.56 0.30 -0.55 8.25 8.62 2gooA1 ILE 87 HA 0.03 0.12 0.72 -0.75 4.18 4.29 2gooA1 ILE 87 HB -0.05 0.07 0.12 -0.04 1.89 1.98 2gooA1 ILE 87 HG12 -0.23 -0.01 -0.02 -0.04 1.49 1.18 2gooA1 ILE 87 HG13 -0.07 -0.06 -0.21 -0.04 1.21 0.83 2gooA1 ILE 87 HG23 -0.04 -0.00 -0.19 -0.04 0.93 0.65 2gooA1 ILE 87 HD13 -0.59 0.02 -0.09 -0.04 0.88 0.18 2gooA1 SER 88 H 0.02 0.13 0.17 -0.55 8.46 8.24 2gooA1 SER 88 HA 0.04 0.14 0.90 -0.75 4.49 4.82 2gooA1 SER 88 HB2 0.02 -0.02 0.11 -0.04 3.95 4.03 2gooA1 SER 88 HB3 0.02 0.04 -0.03 -0.04 3.93 3.91 2gooA1 MET 89 H 0.08 0.67 0.42 -0.55 8.47 9.09 2gooA1 MET 89 HA 0.01 0.28 0.83 -0.75 4.52 4.89 2gooA1 MET 89 HB2 0.26 -0.05 0.06 -0.04 2.15 2.38 2gooA1 MET 89 HB3 -0.09 0.04 0.04 -0.04 2.03 1.98 2gooA1 MET 89 HG2 -0.05 0.13 0.03 -0.04 2.63 2.70 2gooA1 MET 89 HG3 0.02 -0.07 -0.39 -0.04 2.56 2.08 2gooA1 MET 89 HE3 -0.64 0.01 -0.07 -0.04 2.10 1.36 2gooA1 LEU 90 H -0.03 0.84 0.38 -0.55 8.37 9.01 2gooA1 LEU 90 HA -0.07 0.33 1.06 -0.75 4.35 4.91 2gooA1 LEU 90 HB2 -0.03 -0.03 0.03 -0.04 1.64 1.58 2gooA1 LEU 90 HB3 -0.05 -0.11 0.13 -0.04 1.64 1.57 2gooA1 LEU 90 HG -0.07 -0.00 -0.04 -0.04 1.64 1.48 2gooA1 LEU 90 HD13 -0.06 0.03 -0.09 -0.04 0.93 0.77 2gooA1 LEU 90 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2gooA1 TYR 91 H -0.31 0.56 0.39 -0.55 8.29 8.39 2gooA1 TYR 91 HA -0.31 0.09 0.99 -0.75 4.56 4.58 2gooA1 TYR 91 HB2 -1.07 0.14 0.07 -0.04 3.06 2.16 2gooA1 TYR 91 HB3 -0.68 -0.02 -0.20 -0.04 2.98 2.03 2gooA1 TYR 91 HD2 0.06 0.10 -0.33 -0.04 7.15 6.94 2gooA1 TYR 91 HE2 0.10 -0.04 -0.18 -0.04 6.85 6.68 2gooA1 LEU 92 H 0.10 0.71 0.34 -0.55 8.37 8.97 2gooA1 LEU 92 HA -0.01 0.20 0.75 -0.75 4.35 4.53 2gooA1 LEU 92 HB2 0.21 0.06 0.21 -0.04 1.64 2.08 2gooA1 LEU 92 HB3 0.10 -0.05 -0.05 -0.04 1.64 1.60 2gooA1 LEU 92 HG 0.02 -0.07 -0.16 -0.04 1.64 1.40 2gooA1 LEU 92 HD13 0.07 0.04 -0.02 -0.04 0.93 0.98 2gooA1 LEU 92 HD23 -0.00 0.01 -0.27 -0.04 0.89 0.59 2gooA1 ASP 93 H 0.02 0.63 0.23 -0.55 8.40 8.74 2gooA1 ASP 93 HA 0.30 0.17 0.54 -0.75 4.63 4.89 2gooA1 ASP 93 HB2 0.09 -0.12 0.19 -0.04 2.71 2.83 2gooA1 ASP 93 HB3 0.05 0.10 0.08 -0.04 2.70 2.88 2gooA1 GLU 94 H 0.06 0.16 0.15 -0.55 8.60 8.43 2gooA1 GLU 94 HA 0.01 0.14 0.35 -0.75 4.29 4.04 2gooA1 GLU 94 HB2 0.01 0.00 0.16 -0.04 2.09 2.22 2gooA1 GLU 94 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 2gooA1 GLU 94 HG2 -0.01 0.03 0.12 -0.04 2.34 2.43 2gooA1 GLU 94 HG3 -0.03 0.02 0.08 -0.04 2.34 2.38 2gooA1 ASN 95 H 0.03 -0.03 -0.45 -0.55 8.53 7.53 2gooA1 ASN 95 HA 0.01 0.27 0.85 -0.75 4.76 5.13 2gooA1 ASN 95 HB2 0.01 -0.06 0.03 -0.04 2.88 2.82 2gooA1 ASN 95 HB3 0.00 0.05 0.15 -0.04 2.79 2.95 2gooA1 ASN 95 HD21 0.00 0.05 -0.09 -0.04 7.03 6.95 2gooA1 ASN 95 HD22 0.01 -0.10 -0.07 -0.04 7.74 7.54 2gooA1 GLU 96 H 0.04 0.53 -0.27 -0.55 8.60 8.36 2gooA1 GLU 96 HA 0.05 0.11 0.22 -0.75 4.29 3.91 2gooA1 GLU 96 HB2 0.02 0.10 -0.17 -0.04 2.09 1.99 2gooA1 GLU 96 HB3 0.02 -0.03 0.22 -0.04 1.99 2.15 2gooA1 GLU 96 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 2gooA1 GLU 96 HG3 0.03 0.01 -0.09 -0.04 2.34 2.24 2gooA1 LYS 97 H 0.01 -0.09 -0.37 -0.55 8.42 7.41 2gooA1 LYS 97 HA -0.02 0.18 0.86 -0.75 4.32 4.59 2gooA1 LYS 97 HB2 -0.02 -0.13 0.01 -0.04 1.87 1.69 2gooA1 LYS 97 HB3 -0.04 0.10 0.00 -0.04 1.79 1.81 2gooA1 LYS 97 HG2 -0.01 0.10 -0.10 -0.04 1.46 1.41 2gooA1 LYS 97 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.31 2gooA1 LYS 97 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2gooA1 LYS 97 HD3 -0.02 0.02 0.02 -0.04 1.68 1.65 2gooA1 LYS 97 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2gooA1 LYS 97 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2gooA1 VAL 98 H -0.05 0.13 0.15 -0.55 8.24 7.91 2gooA1 VAL 98 HA -0.14 0.34 0.80 -0.75 4.13 4.37 2gooA1 VAL 98 HB -0.09 0.03 -0.00 -0.04 2.12 2.02 2gooA1 VAL 98 HG13 -0.04 0.01 0.04 -0.04 0.97 0.94 2gooA1 VAL 98 HG23 -0.08 -0.01 -0.16 -0.04 0.95 0.66 2gooA1 VAL 99 H -0.38 0.69 0.45 -0.55 8.24 8.44 2gooA1 VAL 99 HA -0.21 0.10 0.86 -0.75 4.13 4.12 2gooA1 VAL 99 HB -1.39 -0.01 0.06 -0.04 2.12 0.74 2gooA1 VAL 99 HG13 -0.20 -0.00 -0.14 -0.04 0.97 0.59 2gooA1 VAL 99 HG23 -0.23 0.03 -0.15 -0.04 0.95 0.55 2gooA1 LEU 100 H -0.13 0.17 0.18 -0.55 8.37 8.05 2gooA1 LEU 100 HA -0.08 0.30 1.10 -0.75 4.35 4.92 2gooA1 LEU 100 HB2 -0.06 -0.00 0.05 -0.04 1.64 1.59 2gooA1 LEU 100 HB3 -0.06 -0.03 0.16 -0.04 1.64 1.67 2gooA1 LEU 100 HG -0.04 -0.03 -0.26 -0.04 1.64 1.28 2gooA1 LEU 100 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.87 2gooA1 LEU 100 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.78 2gooA1 LYS 101 H 0.01 0.72 0.34 -0.55 8.42 8.93 2gooA1 LYS 101 HA -0.09 0.08 0.67 -0.75 4.32 4.23 2gooA1 LYS 101 HB2 -0.03 0.03 -0.23 -0.04 1.87 1.59 2gooA1 LYS 101 HB3 -0.12 -0.00 -0.05 -0.04 1.79 1.58 2gooA1 LYS 101 HG2 -0.67 0.02 -0.42 -0.04 1.46 0.35 2gooA1 LYS 101 HG3 -0.24 -0.01 0.04 -0.04 1.46 1.22 2gooA1 LYS 101 HD2 -0.15 -0.01 -0.06 -0.04 1.69 1.43 2gooA1 LYS 101 HD3 -0.73 -0.01 -0.11 -0.04 1.68 0.79 2gooA1 LYS 101 HE2 -0.48 0.02 -0.05 -0.04 2.99 2.44 2gooA1 LYS 101 HE3 -0.20 -0.01 -0.01 -0.04 2.99 2.74 2gooA1 ASN 102 H -0.08 0.16 0.11 -0.55 8.53 8.17 2gooA1 ASN 102 HA 0.02 0.24 0.98 -0.75 4.76 5.24 2gooA1 ASN 102 HB2 -0.03 -0.02 0.13 -0.04 2.88 2.92 2gooA1 ASN 102 HB3 -0.00 0.01 -0.10 -0.04 2.79 2.65 2gooA1 ASN 102 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.95 2gooA1 ASN 102 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.67 2gooA1 TYR 103 H 0.18 0.73 0.26 -0.55 8.29 8.91 2gooA1 TYR 103 HA -0.01 0.08 0.75 -0.75 4.56 4.63 2gooA1 TYR 103 HB2 -0.07 0.00 0.13 -0.04 3.06 3.08 2gooA1 TYR 103 HB3 -0.02 0.11 -0.05 -0.04 2.98 2.97 2gooA1 TYR 103 HD2 -0.04 0.07 -0.05 -0.04 7.15 7.08 2gooA1 TYR 103 HE2 -0.07 -0.00 -0.08 -0.04 6.85 6.66 2gooA1 GLN 104 H 0.05 0.16 0.14 -0.55 8.47 8.27 2gooA1 GLN 104 HA 0.06 -0.01 0.51 -0.75 4.36 4.16 2gooA1 GLN 104 HB2 0.04 0.04 0.01 -0.04 2.15 2.20 2gooA1 GLN 104 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 2gooA1 GLN 104 HG2 -0.00 0.06 0.05 -0.04 2.40 2.47 2gooA1 GLN 104 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 2gooA1 GLN 104 HE21 0.01 -0.04 -0.13 -0.04 6.97 6.77 2gooA1 GLN 104 HE22 -0.01 0.17 -0.13 -0.04 7.69 7.67 2gooA1 ASP 105 H 0.07 0.06 -0.13 -0.55 8.40 7.85 2gooA1 ASP 105 HA 0.08 -0.05 0.16 -0.75 4.63 4.07 2gooA1 ASP 105 HB2 0.08 0.16 -0.25 -0.04 2.71 2.66 2gooA1 ASP 105 HB3 0.08 0.03 0.08 -0.04 2.70 2.85 2gooA1 MET 106 H 0.11 0.39 0.03 -0.55 8.47 8.45 2gooA1 MET 106 HA 0.16 0.17 0.67 -0.75 4.52 4.76 2gooA1 MET 106 HB2 0.04 0.01 0.02 -0.04 2.15 2.18 2gooA1 MET 106 HB3 -0.02 -0.04 -0.04 -0.04 2.03 1.89 2gooA1 MET 106 HG2 0.10 0.08 -0.52 -0.04 2.63 2.25 2gooA1 MET 106 HG3 -0.03 -0.07 -0.06 -0.04 2.56 2.37 2gooA1 MET 106 HE3 -0.32 -0.02 -0.06 -0.04 2.10 1.66 2gooA1 VAL 107 H 0.16 0.20 0.18 -0.55 8.24 8.23 2gooA1 VAL 107 HA 0.31 0.34 0.96 -0.75 4.13 4.98 2gooA1 VAL 107 HB 0.19 -0.20 0.06 -0.04 2.12 2.12 2gooA1 VAL 107 HG13 0.35 0.04 -0.21 -0.04 0.97 1.11 2gooA1 VAL 107 HG23 0.31 0.01 -0.18 -0.04 0.95 1.05 2gooA1 VAL 108 H 0.28 0.69 0.24 -0.55 8.24 8.91 2gooA1 VAL 108 HA 0.10 0.04 0.68 -0.75 4.13 4.19 2gooA1 VAL 108 HB 0.17 -0.00 0.08 -0.04 2.12 2.32 2gooA1 VAL 108 HG13 0.03 -0.02 -0.29 -0.04 0.97 0.65 2gooA1 VAL 108 HG23 0.17 0.03 -0.08 -0.04 0.95 1.03 2gooA1 GLU 109 H 0.03 0.62 0.44 -0.55 8.60 9.14 2gooA1 GLU 109 HA -0.09 0.17 0.84 -0.75 4.29 4.46 2gooA1 GLU 109 HB2 0.01 -0.04 -0.16 -0.04 2.09 1.86 2gooA1 GLU 109 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.89 2gooA1 GLU 109 HG2 0.05 0.02 -0.22 -0.04 2.34 2.15 2gooA1 GLU 109 HG3 0.03 -0.03 -0.20 -0.04 2.34 2.10 2gooA1 GLY 110 H -0.00 0.35 0.29 -0.55 8.43 8.52 2gooA1 GLY 110 HA2 -0.04 0.14 0.60 -0.51 4.01 4.20 2gooA1 GLY 110 HA3 -0.01 0.06 0.30 -0.51 4.01 3.84 2gooA1 CYS 111 H -0.00 0.23 0.12 -0.55 8.50 8.30 2gooA1 CYS 111 HA 0.03 0.18 0.90 -0.75 4.58 4.94 2gooA1 CYS 111 HB2 0.01 -0.02 -0.18 -0.04 2.97 2.74 2gooA1 CYS 111 HB3 0.04 0.05 -0.20 -0.04 2.97 2.82 2gooA1 GLY 112 H 0.03 0.64 0.28 -0.55 8.43 8.82 2gooA1 GLY 112 HA2 -0.01 0.03 0.63 -0.51 4.01 4.15 2gooA1 GLY 112 HA3 0.00 0.17 0.20 -0.51 4.01 3.87 2gooA1 CYS 113 H -0.02 0.46 0.16 -0.55 8.50 8.55 2gooA1 CYS 113 HA 0.01 0.38 0.91 -0.75 4.58 5.12 2gooA1 CYS 113 HB2 -0.02 -0.06 0.04 -0.04 2.97 2.89 2gooA1 CYS 113 HB3 0.00 -0.04 -0.11 -0.04 2.97 2.78 2gooA1 ARG 114 H 0.02 0.74 0.22 -0.55 8.46 8.89 2gooA1 ARG 114 HA 0.04 0.08 0.71 -0.75 4.34 4.42 2gooA1 ARG 114 HB2 0.03 0.07 0.02 -0.04 1.90 1.98 2gooA1 ARG 114 HB3 0.03 -0.04 0.06 -0.04 1.80 1.81 2gooA1 ARG 114 HG2 0.02 0.00 -0.69 -0.04 1.67 0.97 2gooA1 ARG 114 HG3 0.02 0.04 -0.16 -0.04 1.67 1.54 2gooA1 ARG 114 HD2 0.03 -0.20 0.10 -0.04 3.22 3.11 2gooA1 ARG 114 HD3 0.02 0.25 -0.00 -0.04 3.22 3.44