============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 43 0.840 27.158 12.871 25.903 -99.200 -91.000 TYR 44 0.840 18.811 9.749 26.188 -99.200 -91.000 TRP 45 1.040 23.458 18.959 26.673 -99.200 -91.000 TRP6 45 1.020 24.129 19.303 28.901 -99.200 -91.000 TYR 53 0.840 37.520 9.122 17.407 -99.200 -91.000 HIS 65 0.900 52.943 15.305 42.851 -99.200 -91.000 HIS 76 0.900 45.478 23.204 30.357 -99.200 -91.000 HIS 77 0.900 35.677 20.412 29.230 -99.200 -91.000 TYR 79 0.840 31.981 24.412 26.211 -99.200 -91.000 HIS 91 0.900 51.497 -4.529 45.211 -99.200 -91.000 TYR 96 0.840 54.934 2.556 36.623 -99.200 -91.000 TRP 99 1.040 60.313 6.370 35.689 -99.200 -91.000 TRP6 99 1.020 58.165 6.595 34.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1naqC1 ASN 8 HA -0.02 -0.00 0.15 -0.75 4.76 4.14 1naqC1 ASN 8 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.88 1naqC1 ASN 8 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 1naqC1 ASN 8 HD21 -0.00 0.01 -0.14 -0.04 7.03 6.85 1naqC1 ASN 8 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.61 1naqC1 THR 9 H -0.01 0.08 0.07 -0.55 8.28 7.87 1naqC1 THR 9 HA -0.01 0.00 0.29 -0.75 4.39 3.92 1naqC1 THR 9 HB -0.02 0.12 0.12 -0.04 4.32 4.50 1naqC1 THR 9 HG23 -0.03 -0.03 0.05 -0.04 1.22 1.17 1naqC1 ALA 10 H -0.00 0.08 0.14 -0.55 8.40 8.07 1naqC1 ALA 10 HA 0.00 -0.01 0.35 -0.75 4.34 3.92 1naqC1 ALA 10 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1naqC1 SER 11 H 0.02 0.05 0.17 -0.55 8.46 8.15 1naqC1 SER 11 HA 0.03 0.19 1.01 -0.75 4.49 4.97 1naqC1 SER 11 HB2 0.07 0.07 0.16 -0.04 3.95 4.21 1naqC1 SER 11 HB3 0.04 -0.02 0.06 -0.04 3.93 3.98 1naqC1 VAL 12 H 0.04 0.62 0.38 -0.55 8.24 8.73 1naqC1 VAL 12 HA 0.03 0.06 0.60 -0.75 4.13 4.07 1naqC1 VAL 12 HB 0.02 -0.05 -0.37 -0.04 2.12 1.69 1naqC1 VAL 12 HG13 0.03 -0.00 -0.36 -0.04 0.97 0.60 1naqC1 VAL 12 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 1naqC1 VAL 13 H 0.03 0.61 0.26 -0.55 8.24 8.59 1naqC1 VAL 13 HA 0.04 0.24 1.06 -0.75 4.13 4.71 1naqC1 VAL 13 HB 0.02 0.02 0.11 -0.04 2.12 2.24 1naqC1 VAL 13 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 1naqC1 VAL 13 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.78 1naqC1 VAL 14 H 0.03 0.77 0.35 -0.55 8.24 8.84 1naqC1 VAL 14 HA 0.01 0.22 1.14 -0.75 4.13 4.75 1naqC1 VAL 14 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 1naqC1 VAL 14 HG13 0.01 0.00 -0.22 -0.04 0.97 0.72 1naqC1 VAL 14 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 1naqC1 LEU 15 H 0.01 0.72 0.36 -0.55 8.37 8.91 1naqC1 LEU 15 HA 0.01 0.28 1.02 -0.75 4.35 4.91 1naqC1 LEU 15 HB2 0.00 -0.06 0.19 -0.04 1.64 1.73 1naqC1 LEU 15 HB3 -0.00 0.02 0.03 -0.04 1.64 1.65 1naqC1 LEU 15 HG 0.01 -0.03 -0.11 -0.04 1.64 1.47 1naqC1 LEU 15 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1naqC1 LEU 15 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1naqC1 CYS 16 H 0.00 0.48 0.32 -0.55 8.50 8.76 1naqC1 CYS 16 HA -0.00 0.44 0.81 -0.75 4.58 5.07 1naqC1 CYS 16 HB2 0.01 -0.02 -0.25 -0.04 2.97 2.67 1naqC1 CYS 16 HB3 0.01 -0.07 -0.06 -0.04 2.97 2.81 1naqC1 THR 17 H 0.00 0.25 0.25 -0.55 8.28 8.24 1naqC1 THR 17 HA -0.00 0.21 1.10 -0.75 4.39 4.95 1naqC1 THR 17 HB -0.00 -0.08 0.16 -0.04 4.32 4.35 1naqC1 THR 17 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 1naqC1 ALA 18 H 0.01 0.63 0.35 -0.55 8.40 8.85 1naqC1 ALA 18 HA 0.03 0.22 0.80 -0.75 4.34 4.64 1naqC1 ALA 18 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.37 1naqC1 PRO 19 HA 0.08 0.26 0.51 -0.51 4.44 4.78 1naqC1 PRO 19 HB2 0.04 0.01 -0.02 -0.04 2.28 2.26 1naqC1 PRO 19 HB3 0.04 0.08 0.09 -0.04 2.02 2.19 1naqC1 PRO 19 HG2 -0.00 -0.04 0.07 -0.04 2.03 2.01 1naqC1 PRO 19 HG3 -0.02 0.11 0.08 -0.04 2.03 2.15 1naqC1 PRO 19 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 1naqC1 PRO 19 HD3 0.01 0.23 0.20 -0.04 3.65 4.05 1naqC1 ASP 20 H 0.06 0.16 -0.06 -0.55 8.40 8.01 1naqC1 ASP 20 HA 0.20 0.19 0.29 -0.75 4.63 4.55 1naqC1 ASP 20 HB2 0.01 -0.14 0.18 -0.04 2.71 2.72 1naqC1 ASP 20 HB3 0.03 0.29 -0.03 -0.04 2.70 2.95 1naqC1 GLU 21 H 0.06 0.23 0.13 -0.55 8.60 8.47 1naqC1 GLU 21 HA 0.05 0.12 0.34 -0.75 4.29 4.05 1naqC1 GLU 21 HB2 0.03 -0.00 0.14 -0.04 2.09 2.21 1naqC1 GLU 21 HB3 0.03 0.08 -0.03 -0.04 1.99 2.03 1naqC1 GLU 21 HG2 0.05 0.09 0.02 -0.04 2.34 2.45 1naqC1 GLU 21 HG3 0.07 0.01 -0.02 -0.04 2.34 2.37 1naqC1 ALA 22 H 0.01 0.11 -0.03 -0.55 8.40 7.94 1naqC1 ALA 22 HA -0.00 0.14 0.45 -0.75 4.34 4.17 1naqC1 ALA 22 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1naqC1 THR 23 H 0.00 0.03 -0.29 -0.55 8.28 7.48 1naqC1 THR 23 HA -0.02 0.12 0.42 -0.75 4.39 4.16 1naqC1 THR 23 HB 0.00 -0.04 0.09 -0.04 4.32 4.33 1naqC1 THR 23 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.15 1naqC1 ALA 24 H 0.01 0.31 -0.30 -0.55 8.40 7.88 1naqC1 ALA 24 HA -0.00 0.05 0.23 -0.75 4.34 3.86 1naqC1 ALA 24 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 1naqC1 GLN 25 H 0.00 0.60 -0.12 -0.55 8.47 8.41 1naqC1 GLN 25 HA -0.00 0.01 0.41 -0.75 4.36 4.02 1naqC1 GLN 25 HB2 -0.00 0.06 0.18 -0.04 2.15 2.35 1naqC1 GLN 25 HB3 -0.00 -0.01 -0.08 -0.04 2.02 1.89 1naqC1 GLN 25 HG2 0.00 -0.01 0.01 -0.04 2.40 2.37 1naqC1 GLN 25 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 1naqC1 GLN 25 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1naqC1 GLN 25 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1naqC1 ASP 26 H -0.02 0.52 -0.19 -0.55 8.40 8.16 1naqC1 ASP 26 HA -0.03 0.01 0.42 -0.75 4.63 4.28 1naqC1 ASP 26 HB2 -0.02 0.03 0.13 -0.04 2.71 2.80 1naqC1 ASP 26 HB3 -0.04 0.04 0.15 -0.04 2.70 2.81 1naqC1 LEU 27 H -0.06 0.59 -0.07 -0.55 8.37 8.29 1naqC1 LEU 27 HA -0.18 0.02 0.47 -0.75 4.35 3.90 1naqC1 LEU 27 HB2 -0.05 0.12 0.10 -0.04 1.64 1.77 1naqC1 LEU 27 HB3 -0.04 0.04 0.04 -0.04 1.64 1.64 1naqC1 LEU 27 HG -0.06 -0.04 -0.12 -0.04 1.64 1.38 1naqC1 LEU 27 HD13 -0.15 0.01 -0.00 -0.04 0.93 0.74 1naqC1 LEU 27 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1naqC1 ALA 28 H -0.03 0.62 -0.16 -0.55 8.40 8.28 1naqC1 ALA 28 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 1naqC1 ALA 28 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1naqC1 ALA 29 H -0.03 0.60 -0.09 -0.55 8.40 8.34 1naqC1 ALA 29 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 1naqC1 ALA 29 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1naqC1 LYS 30 H -0.07 0.46 -0.32 -0.55 8.42 7.94 1naqC1 LYS 30 HA -0.04 0.02 0.32 -0.75 4.32 3.87 1naqC1 LYS 30 HB2 -0.20 0.14 0.16 -0.04 1.87 1.93 1naqC1 LYS 30 HB3 -0.10 -0.04 -0.02 -0.04 1.79 1.59 1naqC1 LYS 30 HG2 -0.06 -0.07 -0.00 -0.04 1.46 1.29 1naqC1 LYS 30 HG3 -0.13 0.24 0.00 -0.04 1.46 1.53 1naqC1 LYS 30 HD2 -0.65 0.01 -0.04 -0.04 1.69 0.97 1naqC1 LYS 30 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1naqC1 LYS 30 HE2 -0.09 -0.03 -0.10 -0.04 2.99 2.73 1naqC1 LYS 30 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1naqC1 VAL 31 H -0.06 0.52 -0.02 -0.55 8.24 8.13 1naqC1 VAL 31 HA -0.01 0.07 0.39 -0.75 4.13 3.82 1naqC1 VAL 31 HB -0.01 -0.06 -0.02 -0.04 2.12 1.99 1naqC1 VAL 31 HG13 -0.02 0.05 -0.05 -0.04 0.97 0.90 1naqC1 VAL 31 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 1naqC1 LEU 32 H -0.02 0.55 -0.28 -0.55 8.37 8.08 1naqC1 LEU 32 HA -0.04 0.15 0.61 -0.75 4.35 4.32 1naqC1 LEU 32 HB2 -0.01 0.19 0.13 -0.04 1.64 1.91 1naqC1 LEU 32 HB3 -0.01 -0.00 -0.05 -0.04 1.64 1.54 1naqC1 LEU 32 HG 0.02 -0.01 -0.07 -0.04 1.64 1.54 1naqC1 LEU 32 HD13 -0.00 -0.02 -0.34 -0.04 0.93 0.53 1naqC1 LEU 32 HD23 0.02 -0.03 -0.17 -0.04 0.89 0.67 1naqC1 ALA 33 H -0.02 0.47 -0.10 -0.55 8.40 8.20 1naqC1 ALA 33 HA -0.02 0.00 0.37 -0.75 4.34 3.94 1naqC1 ALA 33 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1naqC1 GLU 34 H -0.02 0.29 -0.32 -0.55 8.60 8.01 1naqC1 GLU 34 HA -0.01 0.12 0.67 -0.75 4.29 4.31 1naqC1 GLU 34 HB2 -0.00 -0.02 -0.01 -0.04 2.09 2.01 1naqC1 GLU 34 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 1naqC1 GLU 34 HG2 0.01 0.09 0.01 -0.04 2.34 2.40 1naqC1 GLU 34 HG3 0.03 -0.06 -0.06 -0.04 2.34 2.21 1naqC1 LYS 35 H -0.06 0.46 -0.55 -0.55 8.42 7.72 1naqC1 LYS 35 HA -0.13 0.16 0.34 -0.75 4.32 3.93 1naqC1 LYS 35 HB2 -0.09 0.07 0.01 -0.04 1.87 1.82 1naqC1 LYS 35 HB3 -0.17 -0.05 0.15 -0.04 1.79 1.67 1naqC1 LYS 35 HG2 -0.09 0.11 0.03 -0.04 1.46 1.46 1naqC1 LYS 35 HG3 -0.06 0.00 -0.30 -0.04 1.46 1.07 1naqC1 LYS 35 HD2 -0.05 -0.07 -0.07 -0.04 1.69 1.46 1naqC1 LYS 35 HD3 -0.08 -0.03 -0.16 -0.04 1.68 1.37 1naqC1 LYS 35 HE2 -0.08 -0.07 -0.02 -0.04 2.99 2.79 1naqC1 LYS 35 HE3 -0.09 0.14 0.08 -0.04 2.99 3.08 1naqC1 LEU 36 H -0.07 0.49 -0.05 -0.55 8.37 8.19 1naqC1 LEU 36 HA -0.09 0.14 0.86 -0.75 4.35 4.51 1naqC1 LEU 36 HB2 -0.01 0.00 0.02 -0.04 1.64 1.61 1naqC1 LEU 36 HB3 0.02 -0.12 0.03 -0.04 1.64 1.52 1naqC1 LEU 36 HG -0.00 0.12 -0.31 -0.04 1.64 1.41 1naqC1 LEU 36 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 1naqC1 LEU 36 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.82 1naqC1 ALA 37 H -0.09 0.37 0.05 -0.55 8.40 8.19 1naqC1 ALA 37 HA -0.07 0.06 0.56 -0.75 4.34 4.14 1naqC1 ALA 37 HB3 -0.01 0.00 -0.14 -0.04 1.41 1.22 1naqC1 ALA 38 H -0.07 0.51 0.31 -0.55 8.40 8.60 1naqC1 ALA 38 HA -0.24 0.22 0.74 -0.75 4.34 4.30 1naqC1 ALA 38 HB3 -0.43 0.01 0.04 -0.04 1.41 0.98 1naqC1 CYS 39 H 0.06 0.26 0.21 -0.55 8.50 8.49 1naqC1 CYS 39 HA 0.16 0.16 0.63 -0.75 4.58 4.77 1naqC1 CYS 39 HB2 0.47 0.07 -0.10 -0.04 2.97 3.36 1naqC1 CYS 39 HB3 0.27 -0.09 0.03 -0.04 2.97 3.14 1naqC1 ALA 40 H 0.07 0.24 0.12 -0.55 8.40 8.28 1naqC1 ALA 40 HA 0.04 0.23 0.80 -0.75 4.34 4.66 1naqC1 ALA 40 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1naqC1 THR 41 H 0.03 0.72 0.27 -0.55 8.28 8.76 1naqC1 THR 41 HA 0.02 0.16 0.89 -0.75 4.39 4.71 1naqC1 THR 41 HB 0.02 0.02 0.16 -0.04 4.32 4.48 1naqC1 THR 41 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.05 1naqC1 LEU 42 H 0.01 0.24 0.10 -0.55 8.37 8.17 1naqC1 LEU 42 HA 0.01 0.27 1.01 -0.75 4.35 4.88 1naqC1 LEU 42 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 1naqC1 LEU 42 HB3 0.01 -0.03 -0.11 -0.04 1.64 1.48 1naqC1 LEU 42 HG 0.01 0.02 -0.27 -0.04 1.64 1.36 1naqC1 LEU 42 HD13 0.01 -0.00 -0.22 -0.04 0.93 0.67 1naqC1 LEU 42 HD23 0.01 0.03 -0.32 -0.04 0.89 0.57 1naqC1 ILE 43 H -0.00 0.73 0.25 -0.55 8.25 8.67 1naqC1 ILE 43 HA -0.00 0.21 0.99 -0.75 4.18 4.62 1naqC1 ILE 43 HB -0.02 -0.04 0.20 -0.04 1.89 1.99 1naqC1 ILE 43 HG12 -0.00 0.03 -0.10 -0.04 1.49 1.38 1naqC1 ILE 43 HG13 -0.00 -0.06 -0.28 -0.04 1.21 0.83 1naqC1 ILE 43 HG23 -0.02 0.03 -0.06 -0.04 0.93 0.84 1naqC1 ILE 43 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 1naqC1 PRO 44 HA -0.02 0.06 0.58 -0.51 4.44 4.56 1naqC1 PRO 44 HB2 0.11 0.02 0.08 -0.04 2.28 2.45 1naqC1 PRO 44 HB3 0.06 -0.03 0.02 -0.04 2.02 2.04 1naqC1 PRO 44 HG2 0.03 0.06 0.01 -0.04 2.03 2.09 1naqC1 PRO 44 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1naqC1 PRO 44 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 1naqC1 PRO 44 HD3 0.01 0.34 0.23 -0.04 3.65 4.19 1naqC1 GLY 45 H -0.13 0.11 0.21 -0.55 8.43 8.08 1naqC1 GLY 45 HA2 0.05 -0.02 0.38 -0.51 4.01 3.91 1naqC1 GLY 45 HA3 -0.01 0.12 0.41 -0.51 4.01 4.02 1naqC1 ALA 46 H -0.35 0.21 -0.04 -0.55 8.40 7.67 1naqC1 ALA 46 HA -0.12 0.09 0.43 -0.75 4.34 3.98 1naqC1 ALA 46 HB3 -0.13 0.02 -0.04 -0.04 1.41 1.22 1naqC1 THR 47 H -0.06 0.21 0.19 -0.55 8.28 8.06 1naqC1 THR 47 HA -0.05 0.29 0.81 -0.75 4.39 4.68 1naqC1 THR 47 HB -0.01 -0.05 0.06 -0.04 4.32 4.28 1naqC1 THR 47 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.98 1naqC1 SER 48 H 0.04 0.70 0.25 -0.55 8.46 8.91 1naqC1 SER 48 HA 0.06 0.15 0.90 -0.75 4.49 4.85 1naqC1 SER 48 HB2 0.17 0.00 0.04 -0.04 3.95 4.12 1naqC1 SER 48 HB3 0.24 0.02 -0.08 -0.04 3.93 4.06 1naqC1 LEU 49 H 0.10 0.22 0.14 -0.55 8.37 8.29 1naqC1 LEU 49 HA -0.09 0.46 0.97 -0.75 4.35 4.95 1naqC1 LEU 49 HB2 0.03 -0.05 0.07 -0.04 1.64 1.65 1naqC1 LEU 49 HB3 -0.05 -0.00 -0.02 -0.04 1.64 1.53 1naqC1 LEU 49 HG -0.04 0.08 -0.09 -0.04 1.64 1.55 1naqC1 LEU 49 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.68 1naqC1 LEU 49 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1naqC1 TYR 50 H -0.34 0.50 0.27 -0.55 8.29 8.17 1naqC1 TYR 50 HA 0.09 0.05 0.59 -0.75 4.56 4.54 1naqC1 TYR 50 HB2 0.12 0.05 0.02 -0.04 3.06 3.20 1naqC1 TYR 50 HB3 0.06 0.11 -0.21 -0.04 2.98 2.89 1naqC1 TYR 50 HD2 0.10 0.06 -0.51 -0.04 7.15 6.76 1naqC1 TYR 50 HE2 -0.03 -0.00 -0.18 -0.04 6.85 6.60 1naqC1 TYR 51 H 0.42 0.14 0.14 -0.55 8.29 8.44 1naqC1 TYR 51 HA 0.06 0.26 0.72 -0.75 4.56 4.85 1naqC1 TYR 51 HB2 0.10 -0.01 0.09 -0.04 3.06 3.20 1naqC1 TYR 51 HB3 0.06 -0.09 -0.13 -0.04 2.98 2.79 1naqC1 TYR 51 HD2 0.04 -0.03 -0.29 -0.04 7.15 6.82 1naqC1 TYR 51 HE2 0.01 0.05 -0.09 -0.04 6.85 6.78 1naqC1 TRP 52 H 0.23 0.77 0.30 -0.55 7.97 8.72 1naqC1 TRP 52 HA 0.14 0.09 0.42 -0.75 4.62 4.52 1naqC1 TRP 52 HB2 0.29 0.09 -0.03 -0.04 3.23 3.54 1naqC1 TRP 52 HB3 0.10 0.02 0.05 -0.04 3.23 3.36 1naqC1 TRP 52 HD1 0.04 0.00 -0.16 -0.04 7.22 7.06 1naqC1 TRP 52 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 1naqC1 TRP 52 HE3 0.11 0.09 0.09 -0.04 7.59 7.84 1naqC1 TRP 52 HZ2 -0.02 0.01 -0.00 -0.04 7.44 7.39 1naqC1 TRP 52 HZ3 0.02 0.02 0.02 -0.04 7.13 7.14 1naqC1 TRP 52 HH2 -0.01 0.03 0.00 -0.04 7.19 7.17 1naqC1 GLU 53 H -0.80 0.20 0.08 -0.55 8.60 7.52 1naqC1 GLU 53 HA -0.36 0.05 0.33 -0.75 4.29 3.56 1naqC1 GLU 53 HB2 -0.15 0.09 -0.09 -0.04 2.09 1.90 1naqC1 GLU 53 HB3 -0.16 0.03 0.22 -0.04 1.99 2.04 1naqC1 GLU 53 HG2 -1.46 -0.05 0.04 -0.04 2.34 0.83 1naqC1 GLU 53 HG3 -0.28 0.04 -0.01 -0.04 2.34 2.05 1naqC1 GLY 54 H 0.01 0.01 -0.44 -0.55 8.43 7.46 1naqC1 GLY 54 HA2 0.05 -0.02 0.21 -0.51 4.01 3.74 1naqC1 GLY 54 HA3 0.01 0.13 0.19 -0.51 4.01 3.83 1naqC1 LYS 55 H 0.11 0.49 -0.39 -0.55 8.42 8.08 1naqC1 LYS 55 HA 0.07 0.14 0.90 -0.75 4.32 4.67 1naqC1 LYS 55 HB2 0.03 0.01 -0.01 -0.04 1.87 1.87 1naqC1 LYS 55 HB3 0.07 0.15 0.04 -0.04 1.79 2.01 1naqC1 LYS 55 HG2 -0.02 -0.06 -0.42 -0.04 1.46 0.92 1naqC1 LYS 55 HG3 -0.05 0.04 -0.18 -0.04 1.46 1.22 1naqC1 LYS 55 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1naqC1 LYS 55 HD3 0.02 0.00 -0.03 -0.04 1.68 1.64 1naqC1 LYS 55 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.87 1naqC1 LYS 55 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1naqC1 LEU 56 H -0.17 0.17 0.13 -0.55 8.37 7.96 1naqC1 LEU 56 HA -0.75 0.06 0.48 -0.75 4.35 3.38 1naqC1 LEU 56 HB2 -0.68 -0.02 0.04 -0.04 1.64 0.94 1naqC1 LEU 56 HB3 -0.24 -0.01 0.16 -0.04 1.64 1.51 1naqC1 LEU 56 HG -0.23 0.05 -0.28 -0.04 1.64 1.13 1naqC1 LEU 56 HD13 -0.41 0.01 -0.11 -0.04 0.93 0.37 1naqC1 LEU 56 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.69 1naqC1 GLU 57 H -0.44 0.63 0.41 -0.55 8.60 8.65 1naqC1 GLU 57 HA -0.20 0.11 0.78 -0.75 4.29 4.23 1naqC1 GLU 57 HB2 -1.23 0.01 0.07 -0.04 2.09 0.90 1naqC1 GLU 57 HB3 -0.38 -0.03 -0.03 -0.04 1.99 1.52 1naqC1 GLU 57 HG2 -0.16 0.07 0.01 -0.04 2.34 2.21 1naqC1 GLU 57 HG3 -0.16 -0.03 -0.05 -0.04 2.34 2.06 1naqC1 GLN 58 H -0.13 0.22 0.13 -0.55 8.47 8.14 1naqC1 GLN 58 HA -0.09 0.39 1.01 -0.75 4.36 4.92 1naqC1 GLN 58 HB2 -0.08 0.02 -0.10 -0.04 2.15 1.96 1naqC1 GLN 58 HB3 -0.06 -0.03 0.10 -0.04 2.02 1.98 1naqC1 GLN 58 HG2 -0.00 -0.04 -0.24 -0.04 2.40 2.08 1naqC1 GLN 58 HG3 -0.01 0.04 -0.10 -0.04 2.39 2.27 1naqC1 GLN 58 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1naqC1 GLN 58 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.57 1naqC1 GLU 59 H 0.02 0.62 0.30 -0.55 8.60 9.00 1naqC1 GLU 59 HA 0.05 0.15 1.05 -0.75 4.29 4.79 1naqC1 GLU 59 HB2 0.14 -0.04 0.01 -0.04 2.09 2.16 1naqC1 GLU 59 HB3 0.10 0.15 0.01 -0.04 1.99 2.21 1naqC1 GLU 59 HG2 -0.00 -0.13 -0.38 -0.04 2.34 1.78 1naqC1 GLU 59 HG3 0.13 0.01 -0.10 -0.04 2.34 2.34 1naqC1 TYR 60 H 0.17 0.09 0.21 -0.55 8.29 8.21 1naqC1 TYR 60 HA 0.01 0.27 0.73 -0.75 4.56 4.82 1naqC1 TYR 60 HB2 0.01 -0.03 0.19 -0.04 3.06 3.18 1naqC1 TYR 60 HB3 0.01 0.00 0.17 -0.04 2.98 3.12 1naqC1 TYR 60 HD2 0.01 0.11 -0.10 -0.04 7.15 7.12 1naqC1 TYR 60 HE2 0.00 -0.07 -0.03 -0.04 6.85 6.72 1naqC1 GLU 61 H -0.57 0.59 0.22 -0.55 8.60 8.29 1naqC1 GLU 61 HA 0.03 0.21 0.55 -0.75 4.29 4.32 1naqC1 GLU 61 HB2 -0.09 -0.11 -0.29 -0.04 2.09 1.56 1naqC1 GLU 61 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.95 1naqC1 GLU 61 HG2 -0.00 0.06 -0.82 -0.04 2.34 1.53 1naqC1 GLU 61 HG3 0.01 -0.07 -0.27 -0.04 2.34 1.96 1naqC1 VAL 62 H 0.00 0.65 0.15 -0.55 8.24 8.49 1naqC1 VAL 62 HA -0.08 0.24 0.85 -0.75 4.13 4.38 1naqC1 VAL 62 HB 0.03 -0.04 -0.07 -0.04 2.12 2.00 1naqC1 VAL 62 HG13 0.01 0.01 -0.40 -0.04 0.97 0.56 1naqC1 VAL 62 HG23 0.11 -0.04 -0.36 -0.04 0.95 0.62 1naqC1 GLN 63 H -0.04 0.60 0.23 -0.55 8.47 8.71 1naqC1 GLN 63 HA -0.02 0.12 0.77 -0.75 4.36 4.48 1naqC1 GLN 63 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.13 1naqC1 GLN 63 HB3 -0.02 -0.02 0.20 -0.04 2.02 2.14 1naqC1 GLN 63 HG2 -0.01 -0.03 -0.05 -0.04 2.40 2.26 1naqC1 GLN 63 HG3 -0.01 0.05 -0.29 -0.04 2.39 2.11 1naqC1 GLN 63 HE21 -0.01 -0.08 -0.09 -0.04 6.97 6.76 1naqC1 GLN 63 HE22 -0.00 0.32 0.11 -0.04 7.69 8.08 1naqC1 MET 64 H -0.00 0.75 0.46 -0.55 8.47 9.13 1naqC1 MET 64 HA 0.01 0.17 0.92 -0.75 4.52 4.86 1naqC1 MET 64 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 1naqC1 MET 64 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.95 1naqC1 MET 64 HG2 0.01 -0.07 -0.16 -0.04 2.63 2.37 1naqC1 MET 64 HG3 0.01 0.07 -0.12 -0.04 2.56 2.47 1naqC1 MET 64 HE3 -0.00 0.04 -0.09 -0.04 2.10 2.00 1naqC1 ILE 65 H 0.01 0.57 0.30 -0.55 8.25 8.59 1naqC1 ILE 65 HA 0.01 0.21 0.91 -0.75 4.18 4.57 1naqC1 ILE 65 HB 0.01 -0.07 0.19 -0.04 1.89 1.98 1naqC1 ILE 65 HG12 0.01 0.04 -0.12 -0.04 1.49 1.38 1naqC1 ILE 65 HG13 0.00 -0.01 -0.51 -0.04 1.21 0.65 1naqC1 ILE 65 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1naqC1 ILE 65 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.73 1naqC1 LEU 66 H 0.02 0.83 0.31 -0.55 8.37 8.99 1naqC1 LEU 66 HA 0.04 0.19 0.96 -0.75 4.35 4.78 1naqC1 LEU 66 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 1naqC1 LEU 66 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 1naqC1 LEU 66 HG 0.01 -0.06 -0.20 -0.04 1.64 1.35 1naqC1 LEU 66 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 1naqC1 LEU 66 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1naqC1 LYS 67 H 0.06 0.65 0.39 -0.55 8.42 8.96 1naqC1 LYS 67 HA 0.07 0.24 0.97 -0.75 4.32 4.85 1naqC1 LYS 67 HB2 0.17 -0.02 0.19 -0.04 1.87 2.17 1naqC1 LYS 67 HB3 0.18 -0.01 0.06 -0.04 1.79 1.98 1naqC1 LYS 67 HG2 0.13 -0.01 -0.03 -0.04 1.46 1.51 1naqC1 LYS 67 HG3 0.08 -0.00 -0.23 -0.04 1.46 1.26 1naqC1 LYS 67 HD2 0.18 -0.02 -0.05 -0.04 1.69 1.75 1naqC1 LYS 67 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.59 1naqC1 LYS 67 HE2 0.05 0.03 -0.17 -0.04 2.99 2.86 1naqC1 LYS 67 HE3 0.10 0.07 -0.10 -0.04 2.99 3.02 1naqC1 THR 68 H 0.04 0.50 0.38 -0.55 8.28 8.65 1naqC1 THR 68 HA -0.03 0.06 0.58 -0.75 4.39 4.24 1naqC1 THR 68 HB -0.00 -0.01 -0.21 -0.04 4.32 4.05 1naqC1 THR 68 HG23 0.04 0.04 -0.22 -0.04 1.22 1.03 1naqC1 THR 69 H 0.05 0.20 0.11 -0.55 8.28 8.09 1naqC1 THR 69 HA 0.03 0.28 1.12 -0.75 4.39 5.06 1naqC1 THR 69 HB 0.03 0.08 0.06 -0.04 4.32 4.45 1naqC1 THR 69 HG23 -0.00 0.03 -0.14 -0.04 1.22 1.07 1naqC1 VAL 70 H 0.02 0.63 0.17 -0.55 8.24 8.51 1naqC1 VAL 70 HA 0.01 0.04 0.29 -0.75 4.13 3.72 1naqC1 VAL 70 HB -0.00 0.01 0.05 -0.04 2.12 2.13 1naqC1 VAL 70 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 1naqC1 VAL 70 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 1naqC1 SER 71 H -0.02 0.09 -0.19 -0.55 8.46 7.80 1naqC1 SER 71 HA -0.10 0.08 0.51 -0.75 4.49 4.23 1naqC1 SER 71 HB2 -0.18 0.01 0.03 -0.04 3.95 3.77 1naqC1 SER 71 HB3 -0.30 0.07 0.03 -0.04 3.93 3.69 1naqC1 HIS 72 H 0.06 0.24 -0.27 -0.55 8.41 7.89 1naqC1 HIS 72 HA -0.02 0.21 1.02 -0.75 4.63 5.09 1naqC1 HIS 72 HB2 -0.03 -0.02 0.08 -0.04 3.26 3.25 1naqC1 HIS 72 HB3 -0.02 0.04 0.24 -0.04 3.20 3.41 1naqC1 HIS 72 HD2 -0.03 -0.01 0.08 -0.04 6.97 6.96 1naqC1 HIS 72 HE1 -0.05 0.04 0.02 -0.04 7.75 7.71 1naqC1 GLN 73 H 0.03 0.32 -0.25 -0.55 8.47 8.02 1naqC1 GLN 73 HA 0.04 0.06 0.32 -0.75 4.36 4.03 1naqC1 GLN 73 HB2 0.02 0.01 -0.05 -0.04 2.15 2.09 1naqC1 GLN 73 HB3 0.01 0.18 0.12 -0.04 2.02 2.29 1naqC1 GLN 73 HG2 0.01 0.00 -0.31 -0.04 2.40 2.06 1naqC1 GLN 73 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.25 1naqC1 GLN 73 HE21 0.01 0.00 -0.06 -0.04 6.97 6.88 1naqC1 GLN 73 HE22 0.01 -0.00 -0.09 -0.04 7.69 7.56 1naqC1 GLN 74 H 0.00 0.20 -0.18 -0.55 8.47 7.95 1naqC1 GLN 74 HA 0.01 0.10 0.33 -0.75 4.36 4.04 1naqC1 GLN 74 HB2 -0.01 0.02 0.06 -0.04 2.15 2.19 1naqC1 GLN 74 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1naqC1 GLN 74 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.35 1naqC1 GLN 74 HG3 0.00 -0.00 -0.12 -0.04 2.39 2.23 1naqC1 GLN 74 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1naqC1 GLN 74 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1naqC1 ALA 75 H 0.01 0.15 -0.13 -0.55 8.40 7.88 1naqC1 ALA 75 HA 0.02 0.05 0.52 -0.75 4.34 4.17 1naqC1 ALA 75 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 1naqC1 LEU 76 H 0.04 0.50 -0.22 -0.55 8.37 8.15 1naqC1 LEU 76 HA 0.03 0.01 0.28 -0.75 4.35 3.92 1naqC1 LEU 76 HB2 0.03 0.23 0.05 -0.04 1.64 1.92 1naqC1 LEU 76 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 1naqC1 LEU 76 HG 0.02 -0.03 -0.42 -0.04 1.64 1.17 1naqC1 LEU 76 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 1naqC1 LEU 76 HD23 0.02 0.01 -0.17 -0.04 0.89 0.70 1naqC1 LEU 77 H 0.02 0.52 -0.19 -0.55 8.37 8.18 1naqC1 LEU 77 HA 0.02 -0.03 0.33 -0.75 4.35 3.92 1naqC1 LEU 77 HB2 0.01 0.16 0.23 -0.04 1.64 2.00 1naqC1 LEU 77 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.53 1naqC1 LEU 77 HG 0.00 -0.02 -0.04 -0.04 1.64 1.55 1naqC1 LEU 77 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 1naqC1 LEU 77 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 1naqC1 GLU 78 H 0.02 0.61 -0.14 -0.55 8.60 8.54 1naqC1 GLU 78 HA 0.01 -0.00 0.53 -0.75 4.29 4.07 1naqC1 GLU 78 HB2 0.01 0.08 0.22 -0.04 2.09 2.36 1naqC1 GLU 78 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1naqC1 GLU 78 HG2 0.00 -0.04 0.04 -0.04 2.34 2.31 1naqC1 GLU 78 HG3 0.01 0.14 0.06 -0.04 2.34 2.51 1naqC1 CYS 79 H 0.04 0.68 -0.15 -0.55 8.50 8.52 1naqC1 CYS 79 HA 0.05 0.01 0.38 -0.75 4.58 4.27 1naqC1 CYS 79 HB2 0.05 0.08 0.08 -0.04 2.97 3.14 1naqC1 CYS 79 HB3 0.06 0.09 0.12 -0.04 2.97 3.21 1naqC1 LEU 80 H 0.06 0.58 -0.08 -0.55 8.37 8.37 1naqC1 LEU 80 HA 0.11 -0.01 0.32 -0.75 4.35 4.02 1naqC1 LEU 80 HB2 0.03 0.12 0.08 -0.04 1.64 1.84 1naqC1 LEU 80 HB3 0.04 -0.07 -0.05 -0.04 1.64 1.51 1naqC1 LEU 80 HG 0.04 0.04 -0.02 -0.04 1.64 1.66 1naqC1 LEU 80 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 1naqC1 LEU 80 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.74 1naqC1 LYS 81 H 0.04 0.47 -0.28 -0.55 8.42 8.10 1naqC1 LYS 81 HA 0.03 -0.05 0.34 -0.75 4.32 3.88 1naqC1 LYS 81 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.85 1naqC1 LYS 81 HB3 0.01 0.12 0.17 -0.04 1.79 2.04 1naqC1 LYS 81 HG2 0.01 -0.00 -0.17 -0.04 1.46 1.26 1naqC1 LYS 81 HG3 -0.01 0.10 -0.03 -0.04 1.46 1.48 1naqC1 LYS 81 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 1naqC1 LYS 81 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1naqC1 LYS 81 HE2 0.00 -0.09 0.02 -0.04 2.99 2.89 1naqC1 LYS 81 HE3 0.01 -0.00 0.04 -0.04 2.99 2.99 1naqC1 SER 82 H 0.01 0.57 -0.10 -0.55 8.46 8.40 1naqC1 SER 82 HA -0.03 0.00 0.48 -0.75 4.49 4.18 1naqC1 SER 82 HB2 -0.05 0.13 0.18 -0.04 3.95 4.17 1naqC1 SER 82 HB3 -0.25 -0.05 -0.12 -0.04 3.93 3.47 1naqC1 HIS 83 H 0.11 0.35 -0.34 -0.55 8.41 7.98 1naqC1 HIS 83 HA -0.01 0.09 0.65 -0.75 4.63 4.60 1naqC1 HIS 83 HB2 0.01 0.08 0.08 -0.04 3.26 3.39 1naqC1 HIS 83 HB3 -0.01 -0.12 0.04 -0.04 3.20 3.07 1naqC1 HIS 83 HD2 -0.02 -0.04 -0.01 -0.04 6.97 6.86 1naqC1 HIS 83 HE1 -0.00 -0.03 -0.08 -0.04 7.75 7.59 1naqC1 HIS 84 H 0.14 0.36 -0.26 -0.55 8.41 8.11 1naqC1 HIS 84 HA -0.02 0.05 0.30 -0.75 4.63 4.20 1naqC1 HIS 84 HB2 0.00 0.12 0.06 -0.04 3.26 3.41 1naqC1 HIS 84 HB3 -0.01 0.03 0.10 -0.04 3.20 3.27 1naqC1 HIS 84 HD2 -0.01 0.03 0.00 -0.04 6.97 6.95 1naqC1 HIS 84 HE1 0.13 0.04 -0.06 -0.04 7.75 7.82 1naqC1 PRO 85 HA -0.29 0.15 0.28 -0.51 4.44 4.07 1naqC1 PRO 85 HB2 -1.40 -0.00 -0.04 -0.04 2.28 0.80 1naqC1 PRO 85 HB3 -0.61 0.02 0.10 -0.04 2.02 1.49 1naqC1 PRO 85 HG2 -0.45 -0.01 0.08 -0.04 2.03 1.62 1naqC1 PRO 85 HG3 -0.34 0.08 0.12 -0.04 2.03 1.85 1naqC1 PRO 85 HD2 -1.62 0.04 0.15 -0.04 3.68 2.20 1naqC1 PRO 85 HD3 -0.65 0.14 0.25 -0.04 3.65 3.35 1naqC1 TYR 86 H 0.14 0.00 -0.35 -0.55 8.29 7.54 1naqC1 TYR 86 HA 0.06 0.24 0.81 -0.75 4.56 4.91 1naqC1 TYR 86 HB2 0.16 -0.02 0.00 -0.04 3.06 3.16 1naqC1 TYR 86 HB3 0.05 0.02 0.12 -0.04 2.98 3.13 1naqC1 TYR 86 HD2 0.03 0.05 -0.03 -0.04 7.15 7.16 1naqC1 TYR 86 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 1naqC1 GLN 87 H 0.18 0.47 -0.28 -0.55 8.47 8.29 1naqC1 GLN 87 HA 0.10 0.34 0.33 -0.75 4.36 4.37 1naqC1 GLN 87 HB2 0.07 0.01 -0.16 -0.04 2.15 2.02 1naqC1 GLN 87 HB3 0.03 -0.07 0.28 -0.04 2.02 2.22 1naqC1 GLN 87 HG2 0.02 -0.10 -0.02 -0.04 2.40 2.26 1naqC1 GLN 87 HG3 0.03 0.20 -0.05 -0.04 2.39 2.52 1naqC1 GLN 87 HE21 0.02 0.01 -0.11 -0.04 6.97 6.85 1naqC1 GLN 87 HE22 0.04 -0.05 -0.14 -0.04 7.69 7.50 1naqC1 THR 88 H -0.15 -0.07 -0.46 -0.55 8.28 7.05 1naqC1 THR 88 HA -0.13 0.24 0.89 -0.75 4.39 4.64 1naqC1 THR 88 HB -0.11 -0.02 0.05 -0.04 4.32 4.20 1naqC1 THR 88 HG23 0.02 0.08 -0.19 -0.04 1.22 1.10 1naqC1 PRO 89 HA -0.45 0.07 0.66 -0.51 4.44 4.21 1naqC1 PRO 89 HB2 -0.05 0.02 -0.18 -0.04 2.28 2.03 1naqC1 PRO 89 HB3 -0.01 0.06 -0.00 -0.04 2.02 2.02 1naqC1 PRO 89 HG2 -0.06 0.03 -0.06 -0.04 2.03 1.89 1naqC1 PRO 89 HG3 -0.02 0.07 -0.25 -0.04 2.03 1.78 1naqC1 PRO 89 HD2 -0.11 0.17 0.06 -0.04 3.68 3.77 1naqC1 PRO 89 HD3 -0.13 0.12 -0.23 -0.04 3.65 3.37 1naqC1 GLU 90 H -0.08 0.13 0.14 -0.55 8.60 8.25 1naqC1 GLU 90 HA -0.08 0.12 0.63 -0.75 4.29 4.20 1naqC1 GLU 90 HB2 -0.09 0.03 0.11 -0.04 2.09 2.10 1naqC1 GLU 90 HB3 -0.04 -0.12 0.23 -0.04 1.99 2.02 1naqC1 GLU 90 HG2 -0.04 0.01 -0.17 -0.04 2.34 2.10 1naqC1 GLU 90 HG3 -0.07 0.04 -0.02 -0.04 2.34 2.26 1naqC1 LEU 91 H -0.04 0.30 0.10 -0.55 8.37 8.18 1naqC1 LEU 91 HA -0.01 0.35 0.98 -0.75 4.35 4.92 1naqC1 LEU 91 HB2 -0.03 -0.09 -0.36 -0.04 1.64 1.11 1naqC1 LEU 91 HB3 -0.03 0.04 0.05 -0.04 1.64 1.66 1naqC1 LEU 91 HG -0.00 -0.04 -0.22 -0.04 1.64 1.34 1naqC1 LEU 91 HD13 0.00 0.03 -0.11 -0.04 0.93 0.81 1naqC1 LEU 91 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 1naqC1 LEU 92 H -0.00 0.59 0.34 -0.55 8.37 8.74 1naqC1 LEU 92 HA -0.00 0.17 0.94 -0.75 4.35 4.70 1naqC1 LEU 92 HB2 -0.00 -0.03 -0.01 -0.04 1.64 1.55 1naqC1 LEU 92 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 1naqC1 LEU 92 HG -0.01 -0.08 -0.43 -0.04 1.64 1.07 1naqC1 LEU 92 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1naqC1 LEU 92 HD23 -0.00 0.04 -0.04 -0.04 0.89 0.84 1naqC1 VAL 93 H 0.00 0.21 0.18 -0.55 8.24 8.09 1naqC1 VAL 93 HA 0.01 0.23 1.05 -0.75 4.13 4.66 1naqC1 VAL 93 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 1naqC1 VAL 93 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.74 1naqC1 VAL 93 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 1naqC1 LEU 94 H 0.01 0.63 0.34 -0.55 8.37 8.81 1naqC1 LEU 94 HA 0.01 0.20 0.92 -0.75 4.35 4.73 1naqC1 LEU 94 HB2 0.02 -0.06 0.10 -0.04 1.64 1.65 1naqC1 LEU 94 HB3 0.01 0.07 0.04 -0.04 1.64 1.72 1naqC1 LEU 94 HG 0.01 -0.01 -0.12 -0.04 1.64 1.48 1naqC1 LEU 94 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1naqC1 LEU 94 HD23 0.01 0.03 -0.10 -0.04 0.89 0.79 1naqC1 PRO 95 HA 0.02 0.07 0.62 -0.51 4.44 4.63 1naqC1 PRO 95 HB2 0.02 0.05 -0.05 -0.04 2.28 2.26 1naqC1 PRO 95 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 1naqC1 PRO 95 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 1naqC1 PRO 95 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1naqC1 PRO 95 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 1naqC1 PRO 95 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 1naqC1 VAL 96 H 0.03 0.29 0.24 -0.55 8.24 8.25 1naqC1 VAL 96 HA 0.04 0.10 0.75 -0.75 4.13 4.27 1naqC1 VAL 96 HB 0.04 0.23 -0.01 -0.04 2.12 2.33 1naqC1 VAL 96 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.75 1naqC1 VAL 96 HG23 0.04 0.00 -0.20 -0.04 0.95 0.76 1naqC1 THR 97 H 0.06 0.18 0.12 -0.55 8.28 8.09 1naqC1 THR 97 HA 0.05 0.21 0.79 -0.75 4.39 4.68 1naqC1 THR 97 HB 0.05 0.01 0.13 -0.04 4.32 4.47 1naqC1 THR 97 HG23 0.03 0.02 -0.14 -0.04 1.22 1.08 1naqC1 HIS 98 H 0.09 0.12 -0.08 -0.55 8.41 8.00 1naqC1 HIS 98 HA 0.03 0.07 0.39 -0.75 4.63 4.36 1naqC1 HIS 98 HB2 0.02 0.19 -0.22 -0.04 3.26 3.21 1naqC1 HIS 98 HB3 0.02 -0.06 -0.09 -0.04 3.20 3.03 1naqC1 HIS 98 HD2 0.02 -0.12 -0.31 -0.04 6.97 6.52 1naqC1 HIS 98 HE1 0.02 -0.05 0.05 -0.04 7.75 7.72 1naqC1 GLY 99 H -0.42 0.18 0.06 -0.55 8.43 7.71 1naqC1 GLY 99 HA2 -0.01 0.16 0.58 -0.51 4.01 4.23 1naqC1 GLY 99 HA3 -0.03 0.07 0.29 -0.51 4.01 3.83 1naqC1 ASP 100 H 0.05 0.16 0.09 -0.55 8.40 8.15 1naqC1 ASP 100 HA 0.05 0.15 0.69 -0.75 4.63 4.77 1naqC1 ASP 100 HB2 0.05 0.14 0.17 -0.04 2.71 3.02 1naqC1 ASP 100 HB3 0.14 -0.07 0.19 -0.04 2.70 2.91 1naqC1 THR 101 H 0.03 0.23 0.09 -0.55 8.28 8.08 1naqC1 THR 101 HA -0.00 0.13 0.41 -0.75 4.39 4.17 1naqC1 THR 101 HB -0.02 0.08 0.05 -0.04 4.32 4.39 1naqC1 THR 101 HG23 0.03 0.02 0.09 -0.04 1.22 1.32 1naqC1 ASP 102 H 0.06 0.04 -0.18 -0.55 8.40 7.78 1naqC1 ASP 102 HA 0.06 0.18 0.64 -0.75 4.63 4.76 1naqC1 ASP 102 HB2 0.06 -0.06 0.09 -0.04 2.71 2.77 1naqC1 ASP 102 HB3 0.06 0.09 0.00 -0.04 2.70 2.80 1naqC1 TYR 103 H 0.19 0.04 -0.10 -0.55 8.29 7.87 1naqC1 TYR 103 HA 0.12 0.11 0.55 -0.75 4.56 4.58 1naqC1 TYR 103 HB2 0.02 0.01 0.11 -0.04 3.06 3.16 1naqC1 TYR 103 HB3 0.04 0.00 0.11 -0.04 2.98 3.10 1naqC1 TYR 103 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 1naqC1 TYR 103 HE2 0.06 0.03 -0.06 -0.04 6.85 6.84 1naqC1 LEU 104 H 0.12 0.59 -0.26 -0.55 8.37 8.27 1naqC1 LEU 104 HA -0.07 0.02 0.45 -0.75 4.35 3.99 1naqC1 LEU 104 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 1naqC1 LEU 104 HB3 0.01 0.09 0.06 -0.04 1.64 1.76 1naqC1 LEU 104 HG -0.03 -0.05 -0.04 -0.04 1.64 1.47 1naqC1 LEU 104 HD13 0.00 0.07 -0.01 -0.04 0.93 0.96 1naqC1 LEU 104 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 1naqC1 SER 105 H 0.03 0.37 -0.27 -0.55 8.46 8.05 1naqC1 SER 105 HA -0.01 0.04 0.48 -0.75 4.49 4.25 1naqC1 SER 105 HB2 0.06 0.07 0.24 -0.04 3.95 4.28 1naqC1 SER 105 HB3 0.03 -0.02 0.02 -0.04 3.93 3.92 1naqC1 TRP 106 H 0.16 0.48 -0.15 -0.55 7.97 7.91 1naqC1 TRP 106 HA -0.09 0.04 0.43 -0.75 4.62 4.25 1naqC1 TRP 106 HB2 -0.07 -0.03 0.10 -0.04 3.23 3.19 1naqC1 TRP 106 HB3 -0.22 0.07 0.16 -0.04 3.23 3.20 1naqC1 TRP 106 HD1 -0.04 -0.01 0.02 -0.04 7.22 7.15 1naqC1 TRP 106 HE1 -0.03 0.02 0.00 -0.04 10.20 10.15 1naqC1 TRP 106 HE3 -0.67 0.06 -0.10 -0.04 7.59 6.84 1naqC1 TRP 106 HZ2 -0.01 0.03 0.02 -0.04 7.44 7.43 1naqC1 TRP 106 HZ3 0.00 -0.07 -0.13 -0.04 7.13 6.89 1naqC1 TRP 106 HH2 0.03 0.09 -0.07 -0.04 7.19 7.20 1naqC1 LEU 107 H -0.17 0.41 -0.30 -0.55 8.37 7.75 1naqC1 LEU 107 HA -0.77 0.02 0.27 -0.75 4.35 3.11 1naqC1 LEU 107 HB2 -0.41 -0.04 0.02 -0.04 1.64 1.16 1naqC1 LEU 107 HB3 -0.23 0.06 0.16 -0.04 1.64 1.58 1naqC1 LEU 107 HG -0.19 -0.03 -0.14 -0.04 1.64 1.24 1naqC1 LEU 107 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 1naqC1 LEU 107 HD23 -0.07 0.00 -0.29 -0.04 0.89 0.50 1naqC1 ASN 108 H -0.16 0.58 -0.12 -0.55 8.53 8.27 1naqC1 ASN 108 HA -0.13 -0.01 0.39 -0.75 4.76 4.26 1naqC1 ASN 108 HB2 -0.06 -0.11 0.06 -0.04 2.88 2.73 1naqC1 ASN 108 HB3 -0.07 0.14 0.18 -0.04 2.79 3.00 1naqC1 ASN 108 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.90 1naqC1 ASN 108 HD22 -0.04 0.02 0.04 -0.04 7.74 7.71 1naqC1 ALA 109 H -0.19 0.51 -0.18 -0.55 8.40 7.99 1naqC1 ALA 109 HA -0.11 0.09 0.31 -0.75 4.34 3.88 1naqC1 ALA 109 HB3 -0.12 -0.01 0.09 -0.04 1.41 1.33 1naqC1 SER 110 H -0.57 0.51 -0.25 -0.55 8.46 7.61 1naqC1 SER 110 HA -0.35 -0.02 0.41 -0.75 4.49 3.78 1naqC1 SER 110 HB2 -0.77 0.11 0.12 -0.04 3.95 3.37 1naqC1 SER 110 HB3 -0.52 -0.01 0.08 -0.04 3.93 3.44 1naqC1 LEU 111 H -0.27 0.37 -0.49 -0.55 8.37 7.44 1naqC1 LEU 111 HA -0.26 0.16 0.60 -0.75 4.35 4.10 1naqC1 LEU 111 HB2 -0.19 0.05 0.10 -0.04 1.64 1.55 1naqC1 LEU 111 HB3 -0.59 -0.01 0.16 -0.04 1.64 1.16 1naqC1 LEU 111 HG -0.32 0.13 -0.12 -0.04 1.64 1.29 1naqC1 LEU 111 HD13 -0.25 -0.06 -0.09 -0.04 0.93 0.49 1naqC1 LEU 111 HD23 -0.33 0.03 -0.52 -0.04 0.89 0.03 1naqC1 ARG 112 H -0.14 0.31 -0.81 -0.55 8.46 7.27 1naqC1 ARG 112 HA -0.07 0.07 0.15 -0.75 4.34 3.74 1naqC1 ARG 112 HB2 -0.04 0.16 -0.21 -0.04 1.90 1.76 1naqC1 ARG 112 HB3 -0.02 -0.06 0.13 -0.04 1.80 1.81 1naqC1 ARG 112 HG2 -0.04 -0.04 0.03 -0.04 1.67 1.59 1naqC1 ARG 112 HG3 -0.05 0.06 -0.05 -0.04 1.67 1.59 1naqC1 ARG 112 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1naqC1 ARG 112 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11