============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 -23.475 31.324 23.071 -99.200 -91.000 HIS 11 0.900 -24.322 26.973 27.172 -99.200 -91.000 TYR 12 0.840 -21.969 23.102 19.961 -99.200 -91.000 TRP 18 1.040 -18.912 24.547 16.564 -99.200 -91.000 TRP6 18 1.020 -17.578 25.262 18.373 -99.200 -91.000 TYR 22 0.840 -15.668 34.322 8.132 -99.200 -91.000 TYR 32 0.840 -9.712 28.224 22.877 -99.200 -91.000 PHE 38 1.000 -17.296 30.059 20.026 -99.200 -91.000 PHE 51 1.000 -15.973 26.077 -11.434 -99.200 -91.000 TYR 54 0.840 -10.292 33.189 -14.420 -99.200 -91.000 TYR 59 0.840 -9.062 22.638 -13.703 -99.200 -91.000 TYR 65 0.840 -5.999 25.072 -14.291 -99.200 -91.000 TRP 74 1.040 -1.602 34.248 -16.800 -99.200 -91.000 TRP6 74 1.020 -0.264 35.010 -15.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o9aA13 SER 17 HA 0.01 -0.03 0.11 -0.75 4.49 3.82 1o9aA13 SER 17 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 1o9aA13 SER 17 HB3 0.01 -0.00 0.06 -0.04 3.93 3.95 1o9aA13 LYS 18 H 0.02 0.24 0.10 -0.55 8.42 8.22 1o9aA13 LYS 18 HA 0.02 0.18 0.96 -0.75 4.32 4.73 1o9aA13 LYS 18 HB2 0.03 -0.04 0.12 -0.04 1.87 1.93 1o9aA13 LYS 18 HB3 0.03 0.06 0.06 -0.04 1.79 1.91 1o9aA13 LYS 18 HG2 0.02 0.06 -0.09 -0.04 1.46 1.41 1o9aA13 LYS 18 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.35 1o9aA13 LYS 18 HD2 0.03 0.03 0.03 -0.04 1.69 1.73 1o9aA13 LYS 18 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1o9aA13 LYS 18 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1o9aA13 LYS 18 HE3 0.03 0.00 0.01 -0.04 2.99 2.98 1o9aA13 PRO 19 HA 0.06 0.00 0.36 -0.51 4.44 4.35 1o9aA13 PRO 19 HB2 0.06 0.03 0.05 -0.04 2.28 2.38 1o9aA13 PRO 19 HB3 0.06 0.01 0.14 -0.04 2.02 2.18 1o9aA13 PRO 19 HG2 0.04 0.02 0.11 -0.04 2.03 2.16 1o9aA13 PRO 19 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1o9aA13 PRO 19 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 1o9aA13 PRO 19 HD3 0.03 0.22 0.27 -0.04 3.65 4.13 1o9aA13 GLY 20 H 0.11 0.09 0.07 -0.55 8.43 8.15 1o9aA13 GLY 20 HA2 0.11 0.05 0.33 -0.51 4.01 3.99 1o9aA13 GLY 20 HA3 0.09 0.16 0.72 -0.51 4.01 4.47 1o9aA13 CYS 21 H 0.07 0.48 0.07 -0.55 8.50 8.58 1o9aA13 CYS 21 HA 0.07 0.13 0.71 -0.75 4.58 4.74 1o9aA13 CYS 21 HB2 0.00 0.13 -0.18 -0.04 2.97 2.88 1o9aA13 CYS 21 HB3 0.17 -0.13 0.05 -0.04 2.97 3.02 1o9aA13 TYR 22 H 0.07 0.13 0.13 -0.55 8.29 8.08 1o9aA13 TYR 22 HA -0.61 -0.01 1.13 -0.75 4.56 4.32 1o9aA13 TYR 22 HB2 -0.93 0.04 0.01 -0.04 3.06 2.15 1o9aA13 TYR 22 HB3 -0.34 -0.07 -0.02 -0.04 2.98 2.51 1o9aA13 TYR 22 HD2 -0.10 -0.00 -0.09 -0.04 7.15 6.92 1o9aA13 TYR 22 HE2 -0.02 -0.08 -0.02 -0.04 6.85 6.69 1o9aA13 ASP 23 H -0.88 0.23 0.24 -0.55 8.40 7.44 1o9aA13 ASP 23 HA -1.07 0.08 0.61 -0.75 4.63 3.50 1o9aA13 ASP 23 HB2 -2.31 0.01 -0.03 -0.04 2.71 0.34 1o9aA13 ASP 23 HB3 -2.53 -0.00 -0.08 -0.04 2.70 0.05 1o9aA13 ASN 24 H -0.39 0.12 0.10 -0.55 8.53 7.81 1o9aA13 ASN 24 HA -0.19 0.04 0.36 -0.75 4.76 4.21 1o9aA13 ASN 24 HB2 -0.03 -0.02 0.18 -0.04 2.88 2.96 1o9aA13 ASN 24 HB3 -0.05 0.03 0.19 -0.04 2.79 2.91 1o9aA13 ASN 24 HD21 0.00 -0.02 0.05 -0.04 7.03 7.01 1o9aA13 ASN 24 HD22 0.04 0.02 0.01 -0.04 7.74 7.78 1o9aA13 GLY 25 H 0.03 0.19 0.29 -0.55 8.43 8.39 1o9aA13 GLY 25 HA2 0.01 0.11 0.60 -0.51 4.01 4.22 1o9aA13 GLY 25 HA3 0.12 -0.02 0.37 -0.51 4.01 3.97 1o9aA13 LYS 26 H -0.26 0.26 -0.74 -0.55 8.42 7.12 1o9aA13 LYS 26 HA 0.02 0.21 0.89 -0.75 4.32 4.69 1o9aA13 LYS 26 HB2 -0.19 0.02 -0.21 -0.04 1.87 1.44 1o9aA13 LYS 26 HB3 -0.12 -0.02 -0.21 -0.04 1.79 1.41 1o9aA13 LYS 26 HG2 0.10 0.01 -0.02 -0.04 1.46 1.50 1o9aA13 LYS 26 HG3 0.03 0.08 0.04 -0.04 1.46 1.57 1o9aA13 LYS 26 HD2 0.01 0.04 -0.15 -0.04 1.69 1.54 1o9aA13 LYS 26 HD3 0.02 -0.02 -0.12 -0.04 1.68 1.52 1o9aA13 LYS 26 HE2 0.04 0.00 -0.03 -0.04 2.99 2.97 1o9aA13 LYS 26 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1o9aA13 HIS 27 H 0.12 0.20 0.12 -0.55 8.41 8.31 1o9aA13 HIS 27 HA -0.02 0.04 1.05 -0.75 4.63 4.95 1o9aA13 HIS 27 HB2 0.03 -0.03 0.11 -0.04 3.26 3.33 1o9aA13 HIS 27 HB3 0.04 0.03 0.05 -0.04 3.20 3.27 1o9aA13 HIS 27 HD2 0.04 0.08 -0.05 -0.04 6.97 6.99 1o9aA13 HIS 27 HE1 -0.04 -0.02 -0.10 -0.04 7.75 7.56 1o9aA13 TYR 28 H -0.21 0.16 0.20 -0.55 8.29 7.89 1o9aA13 TYR 28 HA -0.14 0.19 0.87 -0.75 4.56 4.72 1o9aA13 TYR 28 HB2 -0.55 -0.07 -0.11 -0.04 3.06 2.30 1o9aA13 TYR 28 HB3 -0.30 0.03 -0.00 -0.04 2.98 2.67 1o9aA13 TYR 28 HD2 -0.94 0.13 -0.62 -0.04 7.15 5.67 1o9aA13 TYR 28 HE2 -0.94 0.01 -0.18 -0.04 6.85 5.70 1o9aA13 GLN 29 H 0.00 0.10 0.11 -0.55 8.47 8.13 1o9aA13 GLN 29 HA 0.07 0.14 0.53 -0.75 4.36 4.35 1o9aA13 GLN 29 HB2 0.01 -0.01 0.08 -0.04 2.15 2.18 1o9aA13 GLN 29 HB3 0.04 0.04 0.14 -0.04 2.02 2.19 1o9aA13 GLN 29 HG2 0.03 -0.00 -0.03 -0.04 2.40 2.36 1o9aA13 GLN 29 HG3 -0.00 0.01 0.04 -0.04 2.39 2.40 1o9aA13 GLN 29 HE21 0.00 -0.02 0.01 -0.04 6.97 6.93 1o9aA13 GLN 29 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1o9aA13 ILE 30 H 0.06 0.18 0.15 -0.55 8.25 8.10 1o9aA13 ILE 30 HA 0.10 -0.03 0.36 -0.75 4.18 3.86 1o9aA13 ILE 30 HB 0.07 0.01 0.06 -0.04 1.89 1.98 1o9aA13 ILE 30 HG12 0.07 0.23 0.17 -0.04 1.49 1.92 1o9aA13 ILE 30 HG13 0.08 -0.24 0.16 -0.04 1.21 1.17 1o9aA13 ILE 30 HG23 0.10 0.01 -0.01 -0.04 0.93 0.99 1o9aA13 ILE 30 HD13 0.05 0.02 0.05 -0.04 0.88 0.96 1o9aA13 ASN 31 H 0.14 0.13 -0.08 -0.55 8.53 8.18 1o9aA13 ASN 31 HA 0.16 0.26 0.30 -0.75 4.76 4.73 1o9aA13 ASN 31 HB2 0.09 0.01 -0.49 -0.04 2.88 2.44 1o9aA13 ASN 31 HB3 0.09 -0.02 0.15 -0.04 2.79 2.97 1o9aA13 ASN 31 HD21 0.08 -0.01 -0.06 -0.04 7.03 7.00 1o9aA13 ASN 31 HD22 0.08 -0.01 0.01 -0.04 7.74 7.78 1o9aA13 GLN 32 H 0.12 0.14 -0.87 -0.55 8.47 7.32 1o9aA13 GLN 32 HA 0.09 0.07 0.44 -0.75 4.36 4.20 1o9aA13 GLN 32 HB2 0.06 0.25 -0.14 -0.04 2.15 2.28 1o9aA13 GLN 32 HB3 0.06 -0.06 -0.11 -0.04 2.02 1.87 1o9aA13 GLN 32 HG2 -0.02 0.08 0.05 -0.04 2.40 2.46 1o9aA13 GLN 32 HG3 -0.00 0.03 -0.04 -0.04 2.39 2.34 1o9aA13 GLN 32 HE21 -0.41 0.12 -0.12 -0.04 6.97 6.51 1o9aA13 GLN 32 HE22 -0.83 0.02 -0.00 -0.04 7.69 6.84 1o9aA13 GLN 33 H 0.13 0.13 0.22 -0.55 8.47 8.40 1o9aA13 GLN 33 HA 0.27 0.33 1.01 -0.75 4.36 5.21 1o9aA13 GLN 33 HB2 0.05 -0.07 0.01 -0.04 2.15 2.11 1o9aA13 GLN 33 HB3 -0.03 0.08 0.06 -0.04 2.02 2.10 1o9aA13 GLN 33 HG2 0.05 0.02 -0.09 -0.04 2.40 2.34 1o9aA13 GLN 33 HG3 0.08 0.03 0.09 -0.04 2.39 2.54 1o9aA13 GLN 33 HE21 0.04 -0.01 0.05 -0.04 6.97 7.00 1o9aA13 GLN 33 HE22 0.02 -0.03 0.01 -0.04 7.69 7.66 1o9aA13 TRP 34 H -0.20 0.53 0.26 -0.55 7.97 8.01 1o9aA13 TRP 34 HA -0.04 0.08 0.57 -0.75 4.62 4.48 1o9aA13 TRP 34 HB2 0.03 0.02 0.00 -0.04 3.23 3.24 1o9aA13 TRP 34 HB3 -0.03 0.10 -0.27 -0.04 3.23 2.99 1o9aA13 TRP 34 HD1 0.03 0.09 -0.29 -0.04 7.22 7.00 1o9aA13 TRP 34 HE1 -0.23 -0.03 -0.08 -0.04 10.20 9.81 1o9aA13 TRP 34 HE3 0.00 -0.09 -0.44 -0.04 7.59 7.02 1o9aA13 TRP 34 HZ2 -1.28 -0.02 -0.10 -0.04 7.44 6.00 1o9aA13 TRP 34 HZ3 -0.14 0.06 -0.07 -0.04 7.13 6.94 1o9aA13 TRP 34 HH2 -0.99 -0.07 -0.26 -0.04 7.19 5.83 1o9aA13 GLU 35 H 0.11 0.16 0.12 -0.55 8.60 8.45 1o9aA13 GLU 35 HA -0.14 0.17 0.72 -0.75 4.29 4.30 1o9aA13 GLU 35 HB2 0.03 -0.01 0.14 -0.04 2.09 2.20 1o9aA13 GLU 35 HB3 -0.01 0.00 -0.10 -0.04 1.99 1.84 1o9aA13 GLU 35 HG2 -0.04 0.04 -0.11 -0.04 2.34 2.19 1o9aA13 GLU 35 HG3 -0.02 -0.06 -0.08 -0.04 2.34 2.14 1o9aA13 ARG 36 H -0.15 0.65 0.35 -0.55 8.46 8.75 1o9aA13 ARG 36 HA 0.06 0.14 0.88 -0.75 4.34 4.67 1o9aA13 ARG 36 HB2 0.09 0.04 0.02 -0.04 1.90 2.01 1o9aA13 ARG 36 HB3 0.19 0.01 -0.14 -0.04 1.80 1.82 1o9aA13 ARG 36 HG2 -0.48 0.01 0.01 -0.04 1.67 1.17 1o9aA13 ARG 36 HG3 -0.16 0.05 0.16 -0.04 1.67 1.68 1o9aA13 ARG 36 HD2 0.11 -0.05 -0.05 -0.04 3.22 3.20 1o9aA13 ARG 36 HD3 -0.06 -0.03 -0.07 -0.04 3.22 3.01 1o9aA13 THR 37 H 0.05 0.17 0.12 -0.55 8.28 8.07 1o9aA13 THR 37 HA 0.03 0.20 0.75 -0.75 4.39 4.62 1o9aA13 THR 37 HB 0.03 0.02 -0.08 -0.04 4.32 4.25 1o9aA13 THR 37 HG23 -0.00 -0.01 -0.52 -0.04 1.22 0.65 1o9aA13 TYR 38 H 0.09 0.61 0.22 -0.55 8.29 8.66 1o9aA13 TYR 38 HA 0.00 0.17 0.91 -0.75 4.56 4.88 1o9aA13 TYR 38 HB2 0.00 0.06 -0.04 -0.04 3.06 3.05 1o9aA13 TYR 38 HB3 -0.01 0.05 0.15 -0.04 2.98 3.12 1o9aA13 TYR 38 HD2 0.00 -0.00 0.03 -0.04 7.15 7.13 1o9aA13 TYR 38 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1o9aA13 LEU 39 H -0.08 0.24 0.04 -0.55 8.37 8.02 1o9aA13 LEU 39 HA -0.19 0.06 0.39 -0.75 4.35 3.86 1o9aA13 LEU 39 HB2 -0.83 0.27 0.04 -0.04 1.64 1.07 1o9aA13 LEU 39 HB3 -0.31 0.02 0.04 -0.04 1.64 1.35 1o9aA13 LEU 39 HG -0.93 -0.04 -0.11 -0.04 1.64 0.52 1o9aA13 LEU 39 HD13 -0.34 0.01 -0.02 -0.04 0.93 0.54 1o9aA13 LEU 39 HD23 -0.12 0.01 0.06 -0.04 0.89 0.79 1o9aA13 GLY 40 H -0.15 0.28 -0.61 -0.55 8.43 7.40 1o9aA13 GLY 40 HA2 -0.07 0.11 0.38 -0.51 4.01 3.92 1o9aA13 GLY 40 HA3 -0.05 0.04 0.21 -0.51 4.01 3.70 1o9aA13 ASN 41 H -0.07 0.13 0.14 -0.55 8.53 8.20 1o9aA13 ASN 41 HA -0.01 0.23 1.01 -0.75 4.76 5.23 1o9aA13 ASN 41 HB2 -0.01 0.03 0.14 -0.04 2.88 3.01 1o9aA13 ASN 41 HB3 0.02 0.00 -0.07 -0.04 2.79 2.70 1o9aA13 ASN 41 HD21 -0.03 -0.11 -0.26 -0.04 7.03 6.59 1o9aA13 ASN 41 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.67 1o9aA13 ALA 42 H -0.00 0.23 0.11 -0.55 8.40 8.20 1o9aA13 ALA 42 HA 0.00 0.09 0.54 -0.75 4.34 4.23 1o9aA13 ALA 42 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.35 1o9aA13 LEU 43 H -0.02 0.65 0.38 -0.55 8.37 8.83 1o9aA13 LEU 43 HA -0.04 0.10 0.83 -0.75 4.35 4.48 1o9aA13 LEU 43 HB2 -0.09 -0.06 -0.23 -0.04 1.64 1.22 1o9aA13 LEU 43 HB3 -0.04 -0.15 -0.82 -0.04 1.64 0.59 1o9aA13 LEU 43 HG 0.04 -0.06 -0.38 -0.04 1.64 1.20 1o9aA13 LEU 43 HD13 0.07 0.08 0.15 -0.04 0.93 1.19 1o9aA13 LEU 43 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.73 1o9aA13 VAL 44 H -0.10 0.70 0.15 -0.55 8.24 8.44 1o9aA13 VAL 44 HA -0.23 0.08 0.71 -0.75 4.13 3.94 1o9aA13 VAL 44 HB -0.09 0.08 0.21 -0.04 2.12 2.28 1o9aA13 VAL 44 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 1o9aA13 VAL 44 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 1o9aA13 CYS 45 H -0.70 0.51 0.40 -0.55 8.50 8.15 1o9aA13 CYS 45 HA -0.45 0.18 0.58 -0.75 4.58 4.14 1o9aA13 CYS 45 HB2 -1.79 0.10 0.16 -0.04 2.97 1.41 1o9aA13 CYS 45 HB3 -2.36 -0.05 -0.16 -0.04 2.97 0.36 1o9aA13 THR 46 H -0.32 0.42 0.16 -0.55 8.28 7.99 1o9aA13 THR 46 HA -0.07 0.19 0.87 -0.75 4.39 4.63 1o9aA13 THR 46 HB -0.02 -0.03 0.06 -0.04 4.32 4.29 1o9aA13 THR 46 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 1o9aA13 CYS 47 H 0.31 0.46 0.01 -0.55 8.50 8.74 1o9aA13 CYS 47 HA 0.14 0.04 0.48 -0.75 4.58 4.48 1o9aA13 CYS 47 HB2 0.23 -0.13 -0.03 -0.04 2.97 3.00 1o9aA13 CYS 47 HB3 0.33 0.22 0.02 -0.04 2.97 3.51 1o9aA13 TYR 48 H 0.11 -0.06 0.12 -0.55 8.29 7.91 1o9aA13 TYR 48 HA 0.10 0.24 0.95 -0.75 4.56 5.10 1o9aA13 TYR 48 HB2 0.07 -0.07 0.05 -0.04 3.06 3.07 1o9aA13 TYR 48 HB3 0.06 0.02 0.00 -0.04 2.98 3.01 1o9aA13 TYR 48 HD2 0.06 0.12 -0.07 -0.04 7.15 7.21 1o9aA13 TYR 48 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 1o9aA13 GLY 49 H 0.20 -0.21 0.18 -0.55 8.43 8.06 1o9aA13 GLY 49 HA2 0.12 0.12 0.40 -0.51 4.01 4.15 1o9aA13 GLY 49 HA3 0.12 0.17 0.16 -0.51 4.01 3.95 1o9aA13 GLY 50 H 0.15 -0.17 0.18 -0.55 8.43 8.04 1o9aA13 GLY 50 HA2 0.09 0.29 0.65 -0.51 4.01 4.54 1o9aA13 GLY 50 HA3 0.11 -0.01 0.52 -0.51 4.01 4.12 1o9aA13 SER 51 H 0.07 0.67 -0.30 -0.55 8.46 8.35 1o9aA13 SER 51 HA 0.03 0.10 0.43 -0.75 4.49 4.29 1o9aA13 SER 51 HB2 0.05 0.09 0.11 -0.04 3.95 4.15 1o9aA13 SER 51 HB3 0.04 0.02 -0.07 -0.04 3.93 3.88 1o9aA13 ARG 52 H 0.09 -0.10 -0.52 -0.55 8.46 7.38 1o9aA13 ARG 52 HA 0.05 0.25 0.80 -0.75 4.34 4.69 1o9aA13 ARG 52 HB2 0.25 -0.05 -0.03 -0.04 1.90 2.02 1o9aA13 ARG 52 HB3 0.12 0.05 0.09 -0.04 1.80 2.02 1o9aA13 ARG 52 HG2 0.04 0.08 -0.16 -0.04 1.67 1.58 1o9aA13 ARG 52 HG3 0.07 -0.12 -0.21 -0.04 1.67 1.38 1o9aA13 ARG 52 HD2 0.06 -0.01 -0.11 -0.04 3.22 3.12 1o9aA13 ARG 52 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.14 1o9aA13 GLY 53 H 0.01 0.23 -0.42 -0.55 8.43 7.70 1o9aA13 GLY 53 HA2 -0.26 0.13 0.33 -0.51 4.01 3.70 1o9aA13 GLY 53 HA3 -0.33 0.02 0.37 -0.51 4.01 3.56 1o9aA13 PHE 54 H -0.99 0.19 0.19 -0.55 8.34 7.17 1o9aA13 PHE 54 HA -0.53 0.31 1.00 -0.75 4.62 4.65 1o9aA13 PHE 54 HB2 -0.12 -0.01 -0.32 -0.04 3.15 2.66 1o9aA13 PHE 54 HB3 0.00 -0.10 -0.28 -0.04 3.06 2.64 1o9aA13 PHE 54 HD2 0.02 -0.06 -0.14 -0.04 7.28 7.06 1o9aA13 PHE 54 HE2 -0.08 0.12 0.04 -0.04 7.38 7.42 1o9aA13 PHE 54 HZ -0.25 0.04 0.07 -0.04 7.32 7.14 1o9aA13 ASN 55 H -0.26 0.43 0.23 -0.55 8.53 8.38 1o9aA13 ASN 55 HA -0.02 0.13 0.90 -0.75 4.76 5.02 1o9aA13 ASN 55 HB2 0.19 0.02 0.10 -0.04 2.88 3.14 1o9aA13 ASN 55 HB3 0.06 0.02 -0.00 -0.04 2.79 2.83 1o9aA13 ASN 55 HD21 0.02 0.02 -0.11 -0.04 7.03 6.93 1o9aA13 ASN 55 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1o9aA13 CYS 56 H -0.05 0.18 0.17 -0.55 8.50 8.24 1o9aA13 CYS 56 HA -0.18 0.22 0.70 -0.75 4.58 4.57 1o9aA13 CYS 56 HB2 -0.09 -0.01 0.04 -0.04 2.97 2.87 1o9aA13 CYS 56 HB3 -0.09 -0.00 -0.16 -0.04 2.97 2.68 1o9aA13 GLU 57 H -0.11 0.34 -0.03 -0.55 8.60 8.26 1o9aA13 GLU 57 HA -0.02 0.10 0.78 -0.75 4.29 4.39 1o9aA13 GLU 57 HB2 -0.04 0.07 0.02 -0.04 2.09 2.10 1o9aA13 GLU 57 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 1o9aA13 GLU 57 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.25 1o9aA13 GLU 57 HG3 -0.02 0.22 -0.21 -0.04 2.34 2.29 1o9aA13 SER 58 H -0.00 0.11 0.11 -0.55 8.46 8.12 1o9aA13 SER 58 HA -0.00 -0.01 0.30 -0.75 4.49 4.02 1o9aA13 SER 58 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 1o9aA13 SER 58 HB3 0.01 -0.06 0.14 -0.04 3.93 3.98 1o9aA13 LYS 59 H -0.02 0.48 0.46 -0.55 8.42 8.79 1o9aA13 LYS 59 HA -0.03 0.17 0.87 -0.75 4.32 4.58 1o9aA13 LYS 59 HB2 -0.03 -0.00 0.07 -0.04 1.87 1.86 1o9aA13 LYS 59 HB3 -0.04 -0.12 -0.04 -0.04 1.79 1.55 1o9aA13 LYS 59 HG2 -0.02 -0.13 -0.15 -0.04 1.46 1.13 1o9aA13 LYS 59 HG3 -0.01 -0.06 -0.17 -0.04 1.46 1.18 1o9aA13 LYS 59 HD2 -0.01 0.25 -0.42 -0.04 1.69 1.47 1o9aA13 LYS 59 HD3 -0.02 -0.07 -0.12 -0.04 1.68 1.43 1o9aA13 LYS 59 HE2 -0.01 -0.08 -0.18 -0.04 2.99 2.68 1o9aA13 LYS 59 HE3 -0.00 -0.07 -0.56 -0.04 2.99 2.32 1o9aA13 PRO 60 HA -0.00 0.19 0.70 -0.51 4.44 4.82 1o9aA13 PRO 60 HB2 -0.00 0.05 0.08 -0.04 2.28 2.38 1o9aA13 PRO 60 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 1o9aA13 PRO 60 HG2 -0.01 0.01 0.19 -0.04 2.03 2.18 1o9aA13 PRO 60 HG3 -0.01 0.03 0.14 -0.04 2.03 2.15 1o9aA13 PRO 60 HD2 -0.02 0.04 0.23 -0.04 3.68 3.90 1o9aA13 PRO 60 HD3 -0.02 0.16 0.32 -0.04 3.65 4.07 1o9aA13 GLU 61 H 0.00 0.16 0.09 -0.55 8.60 8.31 1o9aA13 GLU 61 HA 0.00 0.16 0.59 -0.75 4.29 4.29 1o9aA13 GLU 61 HB2 0.01 -0.21 0.09 -0.04 2.09 1.94 1o9aA13 GLU 61 HB3 0.00 0.02 0.08 -0.04 1.99 2.06 1o9aA13 GLU 61 HG2 0.00 0.06 0.08 -0.04 2.34 2.45 1o9aA13 GLU 61 HG3 0.01 0.05 0.05 -0.04 2.34 2.40 1o9aA13 ALA 62 H 0.01 0.06 -0.01 -0.55 8.40 7.91 1o9aA13 ALA 62 HA 0.01 0.22 0.74 -0.75 4.34 4.55 1o9aA13 ALA 62 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1o9aA13 GLU 63 H 0.01 0.14 0.09 -0.55 8.60 8.29 1o9aA13 GLU 63 HA 0.01 0.19 0.62 -0.75 4.29 4.35 1o9aA13 GLU 63 HB2 0.01 -0.04 0.18 -0.04 2.09 2.20 1o9aA13 GLU 63 HB3 0.01 0.04 0.19 -0.04 1.99 2.19 1o9aA13 GLU 63 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1o9aA13 GLU 63 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1o9aA13 GLU 64 H 0.02 0.47 -0.37 -0.55 8.60 8.17 1o9aA13 GLU 64 HA 0.02 0.04 0.38 -0.75 4.29 3.98 1o9aA13 GLU 64 HB2 0.02 0.03 0.03 -0.04 2.09 2.13 1o9aA13 GLU 64 HB3 0.03 -0.00 -0.09 -0.04 1.99 1.89 1o9aA13 GLU 64 HG2 0.02 0.20 0.07 -0.04 2.34 2.59 1o9aA13 GLU 64 HG3 0.01 -0.12 -0.01 -0.04 2.34 2.18 1o9aA13 THR 65 H 0.04 0.21 0.25 -0.55 8.28 8.23 1o9aA13 THR 65 HA 0.07 0.00 0.75 -0.75 4.39 4.46 1o9aA13 THR 65 HB 0.07 -0.06 0.11 -0.04 4.32 4.40 1o9aA13 THR 65 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1o9aA13 CYS 66 H 0.12 0.72 0.25 -0.55 8.50 9.04 1o9aA13 CYS 66 HA 0.12 0.12 0.74 -0.75 4.58 4.81 1o9aA13 CYS 66 HB2 0.16 -0.01 -0.13 -0.04 2.97 2.95 1o9aA13 CYS 66 HB3 0.10 0.10 -0.12 -0.04 2.97 3.02 1o9aA13 PHE 67 H 0.22 0.18 0.12 -0.55 8.34 8.30 1o9aA13 PHE 67 HA -0.05 0.18 0.91 -0.75 4.62 4.91 1o9aA13 PHE 67 HB2 -0.02 0.01 -0.03 -0.04 3.15 3.06 1o9aA13 PHE 67 HB3 0.01 0.01 0.04 -0.04 3.06 3.07 1o9aA13 PHE 67 HD2 -0.03 -0.03 -0.30 -0.04 7.28 6.88 1o9aA13 PHE 67 HE2 -0.03 0.04 -0.25 -0.04 7.38 7.10 1o9aA13 PHE 67 HZ -0.02 0.03 -0.08 -0.04 7.32 7.20 1o9aA13 ASP 68 H -1.00 0.58 0.22 -0.55 8.40 7.65 1o9aA13 ASP 68 HA -0.10 0.20 0.98 -0.75 4.63 4.95 1o9aA13 ASP 68 HB2 0.03 0.14 -0.01 -0.04 2.71 2.83 1o9aA13 ASP 68 HB3 -0.25 -0.14 0.26 -0.04 2.70 2.53 1o9aA13 LYS 69 H 0.11 0.30 0.11 -0.55 8.42 8.38 1o9aA13 LYS 69 HA 0.10 0.16 0.55 -0.75 4.32 4.37 1o9aA13 LYS 69 HB2 0.01 0.05 0.02 -0.04 1.87 1.91 1o9aA13 LYS 69 HB3 0.21 0.05 0.10 -0.04 1.79 2.11 1o9aA13 LYS 69 HG2 0.21 0.05 -0.00 -0.04 1.46 1.67 1o9aA13 LYS 69 HG3 0.34 -0.05 -0.06 -0.04 1.46 1.65 1o9aA13 LYS 69 HD2 0.30 -0.04 0.03 -0.04 1.69 1.94 1o9aA13 LYS 69 HD3 0.15 0.04 0.01 -0.04 1.68 1.83 1o9aA13 LYS 69 HE2 0.18 -0.01 0.16 -0.04 2.99 3.27 1o9aA13 LYS 69 HE3 0.21 0.01 0.04 -0.04 2.99 3.20 1o9aA13 TYR 70 H 0.24 -0.08 -0.47 -0.55 8.29 7.43 1o9aA13 TYR 70 HA -0.02 0.21 0.66 -0.75 4.56 4.66 1o9aA13 TYR 70 HB2 -0.02 -0.07 0.04 -0.04 3.06 2.97 1o9aA13 TYR 70 HB3 -0.01 0.10 0.01 -0.04 2.98 3.04 1o9aA13 TYR 70 HD2 -0.03 -0.10 0.00 -0.04 7.15 6.98 1o9aA13 TYR 70 HE2 -0.06 -0.01 -0.01 -0.04 6.85 6.74 1o9aA13 THR 71 H -0.00 -0.11 -0.06 -0.55 8.28 7.56 1o9aA13 THR 71 HA 0.02 0.28 0.88 -0.75 4.39 4.81 1o9aA13 THR 71 HB -0.01 0.04 0.00 -0.04 4.32 4.31 1o9aA13 THR 71 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 1o9aA13 GLY 72 H -0.21 0.12 0.13 -0.55 8.43 7.92 1o9aA13 GLY 72 HA2 0.01 0.14 0.61 -0.51 4.01 4.26 1o9aA13 GLY 72 HA3 -0.08 0.04 0.33 -0.51 4.01 3.79 1o9aA13 ASN 73 H -0.40 0.02 0.11 -0.55 8.53 7.71 1o9aA13 ASN 73 HA -0.19 0.24 0.97 -0.75 4.76 5.03 1o9aA13 ASN 73 HB2 -0.53 -0.04 -0.07 -0.04 2.88 2.20 1o9aA13 ASN 73 HB3 -0.30 0.06 0.04 -0.04 2.79 2.56 1o9aA13 ASN 73 HD21 -0.03 -0.00 -0.07 -0.04 7.03 6.89 1o9aA13 ASN 73 HD22 -0.02 0.06 -0.07 -0.04 7.74 7.66 1o9aA13 THR 74 H -0.29 0.21 0.17 -0.55 8.28 7.82 1o9aA13 THR 74 HA -0.33 0.16 1.01 -0.75 4.39 4.47 1o9aA13 THR 74 HB -0.06 0.02 -0.00 -0.04 4.32 4.23 1o9aA13 THR 74 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12 1o9aA13 TYR 75 H -0.05 0.65 0.32 -0.55 8.29 8.66 1o9aA13 TYR 75 HA -0.01 0.19 0.90 -0.75 4.56 4.88 1o9aA13 TYR 75 HB2 0.01 0.00 -0.08 -0.04 3.06 2.95 1o9aA13 TYR 75 HB3 0.02 -0.01 0.04 -0.04 2.98 2.98 1o9aA13 TYR 75 HD2 -0.13 0.16 -0.08 -0.04 7.15 7.06 1o9aA13 TYR 75 HE2 -0.43 -0.04 -0.14 -0.04 6.85 6.19 1o9aA13 ARG 76 H 0.14 0.14 0.13 -0.55 8.46 8.32 1o9aA13 ARG 76 HA 0.07 0.19 0.93 -0.75 4.34 4.78 1o9aA13 ARG 76 HB2 0.06 -0.04 0.05 -0.04 1.90 1.92 1o9aA13 ARG 76 HB3 0.05 0.09 -0.14 -0.04 1.80 1.76 1o9aA13 ARG 76 HG2 0.03 0.01 -0.00 -0.04 1.67 1.66 1o9aA13 ARG 76 HG3 0.04 0.20 0.10 -0.04 1.67 1.96 1o9aA13 ARG 76 HD2 0.03 -0.04 -0.18 -0.04 3.22 2.99 1o9aA13 ARG 76 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.12 1o9aA13 VAL 77 H 0.05 0.39 0.08 -0.55 8.24 8.21 1o9aA13 VAL 77 HA 0.05 0.05 0.18 -0.75 4.13 3.66 1o9aA13 VAL 77 HB 0.03 0.03 0.08 -0.04 2.12 2.22 1o9aA13 VAL 77 HG13 0.03 -0.02 -0.31 -0.04 0.97 0.63 1o9aA13 VAL 77 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 1o9aA13 GLY 78 H 0.04 0.37 0.30 -0.55 8.43 8.59 1o9aA13 GLY 78 HA2 0.03 0.17 0.93 -0.51 4.01 4.63 1o9aA13 GLY 78 HA3 0.02 -0.03 0.37 -0.51 4.01 3.87 1o9aA13 ASP 79 H 0.05 0.16 0.31 -0.55 8.40 8.38 1o9aA13 ASP 79 HA 0.04 0.21 0.98 -0.75 4.63 5.11 1o9aA13 ASP 79 HB2 0.11 0.15 0.11 -0.04 2.71 3.03 1o9aA13 ASP 79 HB3 0.12 0.02 0.09 -0.04 2.70 2.89 1o9aA13 THR 80 H 0.05 0.24 0.24 -0.55 8.28 8.26 1o9aA13 THR 80 HA -0.08 0.07 0.96 -0.75 4.39 4.58 1o9aA13 THR 80 HB -0.10 0.10 0.03 -0.04 4.32 4.31 1o9aA13 THR 80 HG23 -0.05 -0.02 -0.15 -0.04 1.22 0.96 1o9aA13 TYR 81 H -0.40 0.62 0.27 -0.55 8.29 8.22 1o9aA13 TYR 81 HA -0.05 0.09 0.64 -0.75 4.56 4.48 1o9aA13 TYR 81 HB2 -0.07 0.00 0.00 -0.04 3.06 2.96 1o9aA13 TYR 81 HB3 -0.21 0.06 -0.20 -0.04 2.98 2.58 1o9aA13 TYR 81 HD2 -0.41 -0.03 -0.37 -0.04 7.15 6.29 1o9aA13 TYR 81 HE2 -0.33 -0.04 -0.23 -0.04 6.85 6.21 1o9aA13 GLU 82 H 0.11 0.17 0.13 -0.55 8.60 8.47 1o9aA13 GLU 82 HA -0.05 0.20 1.01 -0.75 4.29 4.70 1o9aA13 GLU 82 HB2 0.04 -0.01 0.15 -0.04 2.09 2.22 1o9aA13 GLU 82 HB3 0.02 0.01 -0.06 -0.04 1.99 1.91 1o9aA13 GLU 82 HG2 -0.04 0.06 -0.19 -0.04 2.34 2.13 1o9aA13 GLU 82 HG3 -0.00 -0.02 -0.09 -0.04 2.34 2.19 1o9aA13 ARG 83 H 0.04 0.72 0.32 -0.55 8.46 8.99 1o9aA13 ARG 83 HA 0.11 0.18 0.87 -0.75 4.34 4.74 1o9aA13 ARG 83 HB2 0.22 -0.06 -0.08 -0.04 1.90 1.95 1o9aA13 ARG 83 HB3 0.07 0.05 -0.00 -0.04 1.80 1.88 1o9aA13 ARG 83 HG2 0.11 -0.13 -0.06 -0.04 1.67 1.55 1o9aA13 ARG 83 HG3 0.11 0.08 0.08 -0.04 1.67 1.90 1o9aA13 ARG 83 HD2 0.36 -0.09 -0.47 -0.04 3.22 2.97 1o9aA13 ARG 83 HD3 0.12 -0.11 -0.10 -0.04 3.22 3.09 1o9aA13 PRO 84 HA 0.19 -0.16 0.74 -0.51 4.44 4.70 1o9aA13 PRO 84 HB2 0.11 0.04 0.05 -0.04 2.28 2.44 1o9aA13 PRO 84 HB3 0.08 -0.00 0.11 -0.04 2.02 2.17 1o9aA13 PRO 84 HG2 0.09 0.03 -0.00 -0.04 2.03 2.11 1o9aA13 PRO 84 HG3 0.07 0.06 0.04 -0.04 2.03 2.15 1o9aA13 PRO 84 HD2 0.10 0.11 0.22 -0.04 3.68 4.06 1o9aA13 PRO 84 HD3 0.08 0.15 0.12 -0.04 3.65 3.96 1o9aA13 LYS 85 H 0.26 0.60 0.15 -0.55 8.42 8.88 1o9aA13 LYS 85 HA 0.14 0.08 0.46 -0.75 4.32 4.24 1o9aA13 LYS 85 HB2 0.04 -0.03 -0.36 -0.04 1.87 1.47 1o9aA13 LYS 85 HB3 -0.06 -0.03 -0.11 -0.04 1.79 1.55 1o9aA13 LYS 85 HG2 0.05 -0.05 0.03 -0.04 1.46 1.45 1o9aA13 LYS 85 HG3 0.11 0.21 0.24 -0.04 1.46 1.97 1o9aA13 LYS 85 HD2 -0.59 -0.02 -0.03 -0.04 1.69 1.01 1o9aA13 LYS 85 HD3 -0.41 0.02 -0.14 -0.04 1.68 1.11 1o9aA13 LYS 85 HE2 -0.71 -0.04 -0.08 -0.04 2.99 2.12 1o9aA13 LYS 85 HE3 -0.28 0.00 -0.04 -0.04 2.99 2.63 1o9aA13 ASP 86 H 0.10 0.22 0.07 -0.55 8.40 8.25 1o9aA13 ASP 86 HA 0.08 0.07 0.42 -0.75 4.63 4.44 1o9aA13 ASP 86 HB2 0.20 0.09 -0.32 -0.04 2.71 2.64 1o9aA13 ASP 86 HB3 0.13 0.03 0.11 -0.04 2.70 2.92 1o9aA13 SER 87 H 0.15 0.28 0.17 -0.55 8.46 8.51 1o9aA13 SER 87 HA 0.06 0.09 0.35 -0.75 4.49 4.23 1o9aA13 SER 87 HB2 0.06 -0.07 -0.29 -0.04 3.95 3.61 1o9aA13 SER 87 HB3 0.04 -0.01 0.06 -0.04 3.93 3.97 1o9aA13 MET 88 H 0.15 0.10 0.23 -0.55 8.47 8.39 1o9aA13 MET 88 HA -0.00 0.27 0.91 -0.75 4.52 4.95 1o9aA13 MET 88 HB2 -0.21 -0.01 0.07 -0.04 2.15 1.95 1o9aA13 MET 88 HB3 -0.11 0.04 0.14 -0.04 2.03 2.06 1o9aA13 MET 88 HG2 -0.01 0.06 -0.04 -0.04 2.63 2.60 1o9aA13 MET 88 HG3 0.10 -0.19 0.05 -0.04 2.56 2.48 1o9aA13 MET 88 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 1o9aA13 ILE 89 H -0.14 0.17 0.12 -0.55 8.25 7.85 1o9aA13 ILE 89 HA 0.12 0.06 0.96 -0.75 4.18 4.56 1o9aA13 ILE 89 HB 0.02 0.07 -0.06 -0.04 1.89 1.88 1o9aA13 ILE 89 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.35 1o9aA13 ILE 89 HG13 -0.07 -0.04 -0.44 -0.04 1.21 0.61 1o9aA13 ILE 89 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.80 1o9aA13 ILE 89 HD13 0.03 -0.00 -0.42 -0.04 0.88 0.44 1o9aA13 TRP 90 H 0.30 0.52 0.16 -0.55 7.97 8.41 1o9aA13 TRP 90 HA -0.07 0.03 1.05 -0.75 4.62 4.87 1o9aA13 TRP 90 HB2 -0.09 0.20 0.17 -0.04 3.23 3.47 1o9aA13 TRP 90 HB3 -0.11 0.00 -0.08 -0.04 3.23 3.01 1o9aA13 TRP 90 HD1 -0.02 -0.05 -0.24 -0.04 7.22 6.87 1o9aA13 TRP 90 HE1 -0.01 0.07 -0.09 -0.04 10.20 10.14 1o9aA13 TRP 90 HE3 -0.07 -0.03 -0.86 -0.04 7.59 6.58 1o9aA13 TRP 90 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 1o9aA13 TRP 90 HZ3 -0.04 0.10 -0.10 -0.04 7.13 7.05 1o9aA13 TRP 90 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.11 1o9aA13 ASP 91 H -0.02 0.32 0.08 -0.55 8.40 8.23 1o9aA13 ASP 91 HA -0.10 0.13 0.84 -0.75 4.63 4.75 1o9aA13 ASP 91 HB2 -0.08 -0.00 0.02 -0.04 2.71 2.62 1o9aA13 ASP 91 HB3 -0.09 -0.01 0.17 -0.04 2.70 2.73 1o9aA13 CYS 92 H -0.18 0.29 -0.25 -0.55 8.50 7.80 1o9aA13 CYS 92 HA -0.15 -0.21 0.59 -0.75 4.58 4.06 1o9aA13 CYS 92 HB2 -0.79 -0.02 0.04 -0.04 2.97 2.16 1o9aA13 CYS 92 HB3 -0.27 0.18 0.03 -0.04 2.97 2.88 1o9aA13 THR 93 H -0.17 0.45 0.35 -0.55 8.28 8.36 1o9aA13 THR 93 HA -0.23 0.09 1.05 -0.75 4.39 4.54 1o9aA13 THR 93 HB -0.06 0.07 0.04 -0.04 4.32 4.32 1o9aA13 THR 93 HG23 -0.09 0.02 -0.03 -0.04 1.22 1.07 1o9aA13 CYS 94 H -0.03 0.63 0.37 -0.55 8.50 8.92 1o9aA13 CYS 94 HA 0.05 0.07 0.87 -0.75 4.58 4.82 1o9aA13 CYS 94 HB2 0.08 0.06 0.02 -0.04 2.97 3.09 1o9aA13 CYS 94 HB3 0.09 -0.04 -0.04 -0.04 2.97 2.94 1o9aA13 ILE 95 H 0.03 0.37 0.32 -0.55 8.25 8.42 1o9aA13 ILE 95 HA 0.02 0.16 0.91 -0.75 4.18 4.51 1o9aA13 ILE 95 HB 0.01 -0.01 -0.02 -0.04 1.89 1.83 1o9aA13 ILE 95 HG12 0.00 -0.04 -0.12 -0.04 1.49 1.29 1o9aA13 ILE 95 HG13 -0.00 0.01 -0.12 -0.04 1.21 1.06 1o9aA13 ILE 95 HG23 0.01 -0.03 0.06 -0.04 0.93 0.92 1o9aA13 ILE 95 HD13 -0.01 0.05 -0.46 -0.04 0.88 0.41 1o9aA13 GLY 96 H 0.02 0.14 0.10 -0.55 8.43 8.14 1o9aA13 GLY 96 HA2 0.02 0.16 0.30 -0.51 4.01 3.99 1o9aA13 GLY 96 HA3 0.02 -0.29 0.65 -0.51 4.01 3.88 1o9aA13 ALA 97 H 0.01 0.17 0.14 -0.55 8.40 8.18 1o9aA13 ALA 97 HA 0.01 0.10 0.35 -0.75 4.34 4.05 1o9aA13 ALA 97 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 1o9aA13 GLY 98 H 0.01 0.05 -0.12 -0.55 8.43 7.83 1o9aA13 GLY 98 HA2 0.01 0.13 0.39 -0.51 4.01 4.02 1o9aA13 GLY 98 HA3 0.01 0.03 0.24 -0.51 4.01 3.78 1o9aA13 ARG 99 H 0.01 -0.05 -0.96 -0.55 8.46 6.92 1o9aA13 ARG 99 HA 0.01 0.24 0.86 -0.75 4.34 4.69 1o9aA13 ARG 99 HB2 0.01 -0.06 0.13 -0.04 1.90 1.95 1o9aA13 ARG 99 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.74 1o9aA13 ARG 99 HG2 0.01 0.07 -0.17 -0.04 1.67 1.54 1o9aA13 ARG 99 HG3 0.01 0.23 -0.33 -0.04 1.67 1.54 1o9aA13 ARG 99 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.10 1o9aA13 ARG 99 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1o9aA13 GLY 100 H 0.02 0.34 0.16 -0.55 8.43 8.40 1o9aA13 GLY 100 HA2 0.03 0.22 0.92 -0.51 4.01 4.66 1o9aA13 GLY 100 HA3 0.03 0.02 0.45 -0.51 4.01 4.00 1o9aA13 ARG 101 H 0.03 -0.01 -0.00 -0.55 8.46 7.92 1o9aA13 ARG 101 HA 0.03 0.27 0.93 -0.75 4.34 4.81 1o9aA13 ARG 101 HB2 0.01 0.03 0.03 -0.04 1.90 1.94 1o9aA13 ARG 101 HB3 0.01 0.03 -0.08 -0.04 1.80 1.73 1o9aA13 ARG 101 HG2 0.01 0.04 -0.13 -0.04 1.67 1.55 1o9aA13 ARG 101 HG3 0.02 -0.16 -0.29 -0.04 1.67 1.19 1o9aA13 ARG 101 HD2 0.00 -0.04 -0.20 -0.04 3.22 2.94 1o9aA13 ARG 101 HD3 0.01 0.01 -0.46 -0.04 3.22 2.74 1o9aA13 ILE 102 H 0.02 0.22 0.09 -0.55 8.25 8.03 1o9aA13 ILE 102 HA 0.03 0.06 1.02 -0.75 4.18 4.53 1o9aA13 ILE 102 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1o9aA13 ILE 102 HG12 0.09 0.03 -0.21 -0.04 1.49 1.36 1o9aA13 ILE 102 HG13 0.05 -0.12 -0.41 -0.04 1.21 0.69 1o9aA13 ILE 102 HG23 0.08 0.05 -0.14 -0.04 0.93 0.88 1o9aA13 ILE 102 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.88 1o9aA13 SER 103 H -0.01 0.32 0.20 -0.55 8.46 8.41 1o9aA13 SER 103 HA -0.02 0.09 0.69 -0.75 4.49 4.50 1o9aA13 SER 103 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 1o9aA13 SER 103 HB3 -0.03 0.04 0.12 -0.04 3.93 4.02 1o9aA13 CYS 104 H -0.02 0.21 0.17 -0.55 8.50 8.31 1o9aA13 CYS 104 HA -0.04 0.07 1.00 -0.75 4.58 4.85 1o9aA13 CYS 104 HB2 -0.15 0.03 0.08 -0.04 2.97 2.89 1o9aA13 CYS 104 HB3 -0.24 0.00 -0.06 -0.04 2.97 2.64 1o9aA13 THR 105 H 0.12 0.21 -0.08 -0.55 8.28 7.97 1o9aA13 THR 105 HA 0.30 0.18 0.92 -0.75 4.39 5.04 1o9aA13 THR 105 HB 0.00 0.09 -0.08 -0.04 4.32 4.29 1o9aA13 THR 105 HG23 -0.03 -0.05 0.07 -0.04 1.22 1.17 1o9aA13 ILE 106 H -0.21 0.15 0.15 -0.55 8.25 7.80 1o9aA13 ILE 106 HA -1.05 0.10 0.69 -0.75 4.18 3.16 1o9aA13 ILE 106 HB -0.91 0.01 0.13 -0.04 1.89 1.08 1o9aA13 ILE 106 HG12 -4.38 0.01 -0.07 -0.04 1.49 -2.99 1o9aA13 ILE 106 HG13 -1.06 0.03 0.00 -0.04 1.21 0.15 1o9aA13 ILE 106 HG23 -0.39 0.00 -0.14 -0.04 0.93 0.35 1o9aA13 ILE 106 HD13 -0.94 0.03 -0.02 -0.04 0.88 -0.10 1o9aA13 ALA 107 H -0.44 0.44 0.23 -0.55 8.40 8.09 1o9aA13 ALA 107 HA -0.17 0.10 0.49 -0.75 4.34 4.01 1o9aA13 ALA 107 HB3 -0.11 0.00 0.02 -0.04 1.41 1.28 1o9aA13 ASN 108 H -0.21 0.10 0.10 -0.55 8.53 7.98 1o9aA13 ASN 108 HA -0.11 -0.01 0.59 -0.75 4.76 4.48 1o9aA13 ASN 108 HB2 -0.16 -0.09 0.18 -0.04 2.88 2.76 1o9aA13 ASN 108 HB3 -0.11 0.02 0.18 -0.04 2.79 2.83 1o9aA13 ASN 108 HD21 -0.06 -0.06 -0.02 -0.04 7.03 6.85 1o9aA13 ASN 108 HD22 -0.05 0.04 -0.04 -0.04 7.74 7.65 1o9aA13 ARG 109 H -0.06 0.10 0.17 -0.55 8.46 8.12 1o9aA13 ARG 109 HA -0.05 0.15 0.28 -0.75 4.34 3.97 1o9aA13 ARG 109 HB2 -0.03 0.01 0.13 -0.04 1.90 1.96 1o9aA13 ARG 109 HB3 -0.03 0.01 0.08 -0.04 1.80 1.82 1o9aA13 ARG 109 HG2 -0.03 0.02 0.01 -0.04 1.67 1.63 1o9aA13 ARG 109 HG3 -0.03 0.03 -0.00 -0.04 1.67 1.62 1o9aA13 ARG 109 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1o9aA13 ARG 109 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18