============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 -2.625 -5.580 12.250 -99.200 -91.000 TYR 17 0.840 -3.969 -6.383 -0.731 -99.200 -91.000 PHE 37 1.000 -1.884 -0.475 -3.635 -99.200 -91.000 PHE 38 1.000 2.273 1.926 -5.930 -99.200 -91.000 PHE 50 1.000 -2.412 10.068 -4.386 -99.200 -91.000 TYR 51 0.840 5.398 4.301 -8.231 -99.200 -91.000 PHE 54 1.000 6.042 1.454 -3.053 -99.200 -91.000 PHE 67 1.000 3.576 8.246 2.940 -99.200 -91.000 TYR 69 0.840 0.104 11.733 0.260 -99.200 -91.000 PHE 71 1.000 -4.847 4.248 0.455 -99.200 -91.000 TYR 73 0.840 -9.886 3.879 -10.034 -99.200 -91.000 HIS 83 0.900 5.339 3.068 10.098 -99.200 -91.000 TYR 93 0.840 9.896 -0.910 -0.316 -99.200 -91.000 TRP 94 1.040 6.169 -6.552 6.062 -99.200 -91.000 TRP6 94 1.020 4.206 -7.840 5.825 -99.200 -91.000 PHE 96 1.000 2.810 -2.942 8.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfnA13 LEU 26 H -0.01 0.21 -0.04 -0.55 8.37 7.98 1xfnA13 LEU 26 HA -0.02 0.01 0.20 -0.75 4.35 3.78 1xfnA13 LEU 26 HB2 -0.06 0.04 0.03 -0.04 1.64 1.61 1xfnA13 LEU 26 HB3 -0.12 -0.27 0.13 -0.04 1.64 1.34 1xfnA13 LEU 26 HG -0.09 -0.11 -0.06 -0.04 1.64 1.33 1xfnA13 LEU 26 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.72 1xfnA13 LEU 26 HD23 -0.03 0.02 0.02 -0.04 0.89 0.86 1xfnA13 ALA 27 H -0.08 0.05 0.09 -0.55 8.40 7.92 1xfnA13 ALA 27 HA 0.06 0.16 0.61 -0.75 4.34 4.41 1xfnA13 ALA 27 HB3 0.11 0.02 -0.02 -0.04 1.41 1.47 1xfnA13 PHE 28 H -0.27 0.12 0.25 -0.55 8.34 7.89 1xfnA13 PHE 28 HA 0.03 0.20 0.65 -0.75 4.62 4.75 1xfnA13 PHE 28 HB2 0.02 0.07 0.12 -0.04 3.15 3.32 1xfnA13 PHE 28 HB3 -0.01 0.13 -0.11 -0.04 3.06 3.03 1xfnA13 PHE 28 HD2 0.05 0.05 -0.30 -0.04 7.28 7.05 1xfnA13 PHE 28 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 1xfnA13 PHE 28 HZ -0.02 0.02 -0.03 -0.04 7.32 7.24 1xfnA13 GLY 29 H 0.24 0.55 0.33 -0.55 8.43 9.01 1xfnA13 GLY 29 HA2 -0.03 -0.00 1.05 -0.51 4.01 4.52 1xfnA13 GLY 29 HA3 0.07 0.07 0.44 -0.51 4.01 4.08 1xfnA13 ALA 30 H 0.05 0.03 0.17 -0.55 8.40 8.11 1xfnA13 ALA 30 HA 0.35 0.25 0.94 -0.75 4.34 5.12 1xfnA13 ALA 30 HB3 0.57 0.01 -0.03 -0.04 1.41 1.91 1xfnA13 ILE 31 H -0.04 0.77 0.27 -0.55 8.25 8.70 1xfnA13 ILE 31 HA -0.00 0.19 1.09 -0.75 4.18 4.71 1xfnA13 ILE 31 HB -0.23 0.09 0.17 -0.04 1.89 1.88 1xfnA13 ILE 31 HG12 -0.54 -0.07 -0.03 -0.04 1.49 0.80 1xfnA13 ILE 31 HG13 -0.20 -0.10 -0.15 -0.04 1.21 0.72 1xfnA13 ILE 31 HG23 -0.22 0.01 0.08 -0.04 0.93 0.76 1xfnA13 ILE 31 HD13 -0.49 0.02 -0.04 -0.04 0.88 0.33 1xfnA13 GLN 32 H -0.11 0.43 0.36 -0.55 8.47 8.60 1xfnA13 GLN 32 HA -0.43 0.24 1.04 -0.75 4.36 4.45 1xfnA13 GLN 32 HB2 -1.78 0.02 -0.02 -0.04 2.15 0.33 1xfnA13 GLN 32 HB3 -0.58 -0.15 0.24 -0.04 2.02 1.49 1xfnA13 GLN 32 HG2 -0.50 -0.06 -0.21 -0.04 2.40 1.59 1xfnA13 GLN 32 HG3 -1.00 0.22 -0.09 -0.04 2.39 1.48 1xfnA13 GLN 32 HE21 -0.34 0.01 -0.09 -0.04 6.97 6.50 1xfnA13 GLN 32 HE22 -0.64 -0.06 -0.06 -0.04 7.69 6.88 1xfnA13 LEU 33 H -0.08 0.39 0.27 -0.55 8.37 8.41 1xfnA13 LEU 33 HA -0.03 0.32 1.15 -0.75 4.35 5.04 1xfnA13 LEU 33 HB2 0.53 -0.02 -0.03 -0.04 1.64 2.08 1xfnA13 LEU 33 HB3 0.13 0.04 0.04 -0.04 1.64 1.81 1xfnA13 LEU 33 HG -0.14 -0.07 -0.12 -0.04 1.64 1.27 1xfnA13 LEU 33 HD13 -0.53 0.00 -0.10 -0.04 0.93 0.27 1xfnA13 LEU 33 HD23 -0.35 0.02 -0.21 -0.04 0.89 0.30 1xfnA13 ASP 34 H 0.16 0.47 0.25 -0.55 8.40 8.73 1xfnA13 ASP 34 HA -0.22 0.21 0.99 -0.75 4.63 4.86 1xfnA13 ASP 34 HB2 -0.11 0.17 0.08 -0.04 2.71 2.81 1xfnA13 ASP 34 HB3 -0.05 0.07 -0.07 -0.04 2.70 2.61 1xfnA13 GLY 35 H -0.05 0.35 0.13 -0.55 8.43 8.30 1xfnA13 GLY 35 HA2 0.43 0.10 0.29 -0.51 4.01 4.32 1xfnA13 GLY 35 HA3 0.18 0.12 0.32 -0.51 4.01 4.13 1xfnA13 ASP 36 H 0.15 0.01 -0.41 -0.55 8.40 7.61 1xfnA13 ASP 36 HA 0.16 0.18 0.54 -0.75 4.63 4.75 1xfnA13 ASP 36 HB2 0.09 -0.08 0.04 -0.04 2.71 2.71 1xfnA13 ASP 36 HB3 0.09 0.02 -0.04 -0.04 2.70 2.73 1xfnA13 GLY 37 H 0.33 0.45 -0.22 -0.55 8.43 8.44 1xfnA13 GLY 37 HA2 0.42 0.08 0.28 -0.51 4.01 4.28 1xfnA13 GLY 37 HA3 0.33 0.17 0.83 -0.51 4.01 4.83 1xfnA13 ASN 38 H 0.14 -0.03 -0.05 -0.55 8.53 8.05 1xfnA13 ASN 38 HA 0.06 0.15 0.25 -0.75 4.76 4.46 1xfnA13 ASN 38 HB2 0.03 -0.08 -0.01 -0.04 2.88 2.78 1xfnA13 ASN 38 HB3 0.01 0.11 -0.09 -0.04 2.79 2.78 1xfnA13 ASN 38 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1xfnA13 ASN 38 HD22 0.02 0.07 -0.06 -0.04 7.74 7.73 1xfnA13 ILE 39 H 0.00 0.47 0.25 -0.55 8.25 8.43 1xfnA13 ILE 39 HA -0.03 0.21 1.13 -0.75 4.18 4.73 1xfnA13 ILE 39 HB -0.06 0.31 0.25 -0.04 1.89 2.35 1xfnA13 ILE 39 HG12 0.06 -0.05 -0.03 -0.04 1.49 1.43 1xfnA13 ILE 39 HG13 0.06 0.34 0.19 -0.04 1.21 1.76 1xfnA13 ILE 39 HG23 0.04 -0.05 0.08 -0.04 0.93 0.96 1xfnA13 ILE 39 HD13 0.25 -0.03 -0.03 -0.04 0.88 1.03 1xfnA13 LEU 40 H -0.11 0.67 0.43 -0.55 8.37 8.82 1xfnA13 LEU 40 HA -0.09 0.11 0.93 -0.75 4.35 4.54 1xfnA13 LEU 40 HB2 -0.28 -0.00 0.18 -0.04 1.64 1.50 1xfnA13 LEU 40 HB3 -0.16 -0.01 -0.01 -0.04 1.64 1.41 1xfnA13 LEU 40 HG -0.26 0.01 -0.12 -0.04 1.64 1.24 1xfnA13 LEU 40 HD13 -0.10 0.00 -0.02 -0.04 0.93 0.78 1xfnA13 LEU 40 HD23 -0.13 -0.02 -0.52 -0.04 0.89 0.18 1xfnA13 GLN 41 H -0.09 0.17 0.37 -0.55 8.47 8.37 1xfnA13 GLN 41 HA -0.05 0.26 0.60 -0.75 4.36 4.41 1xfnA13 GLN 41 HB2 0.07 0.05 0.14 -0.04 2.15 2.37 1xfnA13 GLN 41 HB3 -0.00 0.18 -0.03 -0.04 2.02 2.13 1xfnA13 GLN 41 HG2 -0.16 -0.12 -0.17 -0.04 2.40 1.91 1xfnA13 GLN 41 HG3 0.05 0.00 -0.18 -0.04 2.39 2.22 1xfnA13 GLN 41 HE21 0.18 -0.03 -0.04 -0.04 6.97 7.04 1xfnA13 GLN 41 HE22 0.13 0.05 -0.02 -0.04 7.69 7.81 1xfnA13 TYR 42 H 0.09 0.18 0.30 -0.55 8.29 8.31 1xfnA13 TYR 42 HA -0.00 0.18 1.08 -0.75 4.56 5.06 1xfnA13 TYR 42 HB2 -0.01 -0.11 0.06 -0.04 3.06 2.96 1xfnA13 TYR 42 HB3 -0.01 -0.01 0.21 -0.04 2.98 3.13 1xfnA13 TYR 42 HD2 -0.04 0.12 -0.29 -0.04 7.15 6.90 1xfnA13 TYR 42 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 1xfnA13 ASN 43 H 0.07 0.03 0.29 -0.55 8.53 8.37 1xfnA13 ASN 43 HA 0.09 0.29 0.97 -0.75 4.76 5.36 1xfnA13 ASN 43 HB2 0.12 0.33 0.26 -0.04 2.88 3.55 1xfnA13 ASN 43 HB3 -0.04 -0.27 0.30 -0.04 2.79 2.74 1xfnA13 ASN 43 HD21 0.12 0.12 0.09 -0.04 7.03 7.31 1xfnA13 ASN 43 HD22 -0.11 0.05 0.07 -0.04 7.74 7.71 1xfnA13 ALA 44 H -0.05 0.26 0.22 -0.55 8.40 8.27 1xfnA13 ALA 44 HA -0.00 0.14 0.59 -0.75 4.34 4.31 1xfnA13 ALA 44 HB3 -0.05 0.05 0.14 -0.04 1.41 1.51 1xfnA13 ALA 45 H -0.10 -0.02 -0.37 -0.55 8.40 7.36 1xfnA13 ALA 45 HA -0.09 0.11 0.46 -0.75 4.34 4.07 1xfnA13 ALA 45 HB3 -0.11 0.09 0.22 -0.04 1.41 1.57 1xfnA13 GLU 46 H -0.07 0.09 -0.05 -0.55 8.60 8.02 1xfnA13 GLU 46 HA -0.07 0.22 0.34 -0.75 4.29 4.03 1xfnA13 GLU 46 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 1xfnA13 GLU 46 HB3 0.08 -0.09 0.09 -0.04 1.99 2.03 1xfnA13 GLU 46 HG2 -1.09 0.03 0.02 -0.04 2.34 1.25 1xfnA13 GLU 46 HG3 -0.28 0.10 0.06 -0.04 2.34 2.17 1xfnA13 GLY 47 H 0.02 0.05 -0.42 -0.55 8.43 7.53 1xfnA13 GLY 47 HA2 0.03 0.10 0.54 -0.51 4.01 4.16 1xfnA13 GLY 47 HA3 0.02 -0.02 0.26 -0.51 4.01 3.75 1xfnA13 ASP 48 H -0.02 0.59 -0.05 -0.55 8.40 8.37 1xfnA13 ASP 48 HA -0.01 0.02 0.46 -0.75 4.63 4.35 1xfnA13 ASP 48 HB2 -0.03 -0.05 0.16 -0.04 2.71 2.75 1xfnA13 ASP 48 HB3 -0.03 0.02 0.27 -0.04 2.70 2.91 1xfnA13 ILE 49 H -0.03 0.76 0.03 -0.55 8.25 8.46 1xfnA13 ILE 49 HA -0.01 0.13 0.73 -0.75 4.18 4.28 1xfnA13 ILE 49 HB -0.04 -0.06 0.18 -0.04 1.89 1.93 1xfnA13 ILE 49 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 1xfnA13 ILE 49 HG13 -0.03 0.06 0.06 -0.04 1.21 1.27 1xfnA13 ILE 49 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 1xfnA13 ILE 49 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 1xfnA13 THR 50 H -0.00 0.37 -0.41 -0.55 8.28 7.69 1xfnA13 THR 50 HA 0.01 0.20 0.21 -0.75 4.39 4.06 1xfnA13 THR 50 HB 0.00 -0.07 0.19 -0.04 4.32 4.40 1xfnA13 THR 50 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1xfnA13 GLY 51 H 0.01 0.57 0.29 -0.55 8.43 8.75 1xfnA13 GLY 51 HA2 0.01 0.17 0.96 -0.51 4.01 4.64 1xfnA13 GLY 51 HA3 0.01 -0.07 0.43 -0.51 4.01 3.87 1xfnA13 ARG 52 H 0.14 0.15 0.13 -0.55 8.46 8.33 1xfnA13 ARG 52 HA 0.05 0.18 0.57 -0.75 4.34 4.38 1xfnA13 ARG 52 HB2 0.46 -0.08 -0.13 -0.04 1.90 2.10 1xfnA13 ARG 52 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 1xfnA13 ARG 52 HG2 0.12 0.01 -0.56 -0.04 1.67 1.19 1xfnA13 ARG 52 HG3 0.09 -0.03 -0.10 -0.04 1.67 1.60 1xfnA13 ARG 52 HD2 -0.02 -0.08 0.03 -0.04 3.22 3.11 1xfnA13 ARG 52 HD3 0.02 0.23 0.19 -0.04 3.22 3.62 1xfnA13 ASP 53 H -0.02 0.18 0.09 -0.55 8.40 8.10 1xfnA13 ASP 53 HA 0.03 0.23 0.78 -0.75 4.63 4.92 1xfnA13 ASP 53 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.69 1xfnA13 ASP 53 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.65 1xfnA13 PRO 54 HA -0.09 0.00 0.33 -0.51 4.44 4.17 1xfnA13 PRO 54 HB2 0.02 0.08 -0.01 -0.04 2.28 2.33 1xfnA13 PRO 54 HB3 0.09 0.11 0.10 -0.04 2.02 2.28 1xfnA13 PRO 54 HG2 0.05 0.06 -0.04 -0.04 2.03 2.05 1xfnA13 PRO 54 HG3 0.12 0.13 -0.10 -0.04 2.03 2.14 1xfnA13 PRO 54 HD2 0.01 0.12 0.16 -0.04 3.68 3.93 1xfnA13 PRO 54 HD3 0.06 0.23 0.24 -0.04 3.65 4.14 1xfnA13 LYS 55 H -0.06 0.10 -0.41 -0.55 8.42 7.49 1xfnA13 LYS 55 HA -0.07 0.26 0.78 -0.75 4.32 4.54 1xfnA13 LYS 55 HB2 -0.03 -0.02 0.01 -0.04 1.87 1.80 1xfnA13 LYS 55 HB3 -0.03 0.05 0.13 -0.04 1.79 1.90 1xfnA13 LYS 55 HG2 -0.01 -0.08 -0.15 -0.04 1.46 1.17 1xfnA13 LYS 55 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.42 1xfnA13 LYS 55 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 1xfnA13 LYS 55 HD3 -0.03 0.08 0.04 -0.04 1.68 1.73 1xfnA13 LYS 55 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1xfnA13 LYS 55 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1xfnA13 GLN 56 H -0.14 0.44 -0.31 -0.55 8.47 7.91 1xfnA13 GLN 56 HA -0.07 0.23 0.82 -0.75 4.36 4.58 1xfnA13 GLN 56 HB2 -0.10 0.01 0.10 -0.04 2.15 2.12 1xfnA13 GLN 56 HB3 -0.07 0.05 0.17 -0.04 2.02 2.13 1xfnA13 GLN 56 HG2 -0.05 -0.16 -0.10 -0.04 2.40 2.04 1xfnA13 GLN 56 HG3 -0.04 0.02 0.02 -0.04 2.39 2.35 1xfnA13 GLN 56 HE21 -0.03 -0.07 -0.11 -0.04 6.97 6.72 1xfnA13 GLN 56 HE22 -0.03 0.04 -0.06 -0.04 7.69 7.61 1xfnA13 VAL 57 H -0.20 0.14 -0.46 -0.55 8.24 7.17 1xfnA13 VAL 57 HA -0.14 0.22 0.78 -0.75 4.13 4.24 1xfnA13 VAL 57 HB -0.21 -0.05 0.15 -0.04 2.12 1.96 1xfnA13 VAL 57 HG13 -0.41 0.00 -0.22 -0.04 0.97 0.30 1xfnA13 VAL 57 HG23 -0.58 0.00 -0.20 -0.04 0.95 0.13 1xfnA13 ILE 58 H -0.08 0.22 -0.42 -0.55 8.25 7.41 1xfnA13 ILE 58 HA -0.07 0.25 0.69 -0.75 4.18 4.30 1xfnA13 ILE 58 HB -0.05 0.01 0.13 -0.04 1.89 1.94 1xfnA13 ILE 58 HG12 -0.07 -0.12 -0.22 -0.04 1.49 1.04 1xfnA13 ILE 58 HG13 -0.05 0.03 0.02 -0.04 1.21 1.17 1xfnA13 ILE 58 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.79 1xfnA13 ILE 58 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.70 1xfnA13 GLY 59 H -0.04 0.49 0.27 -0.55 8.43 8.59 1xfnA13 GLY 59 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.79 1xfnA13 GLY 59 HA3 -0.02 0.11 0.49 -0.51 4.01 4.07 1xfnA13 LYS 60 H -0.04 0.19 -0.74 -0.55 8.42 7.27 1xfnA13 LYS 60 HA -0.02 0.14 0.51 -0.75 4.32 4.19 1xfnA13 LYS 60 HB2 -0.06 -0.10 -0.32 -0.04 1.87 1.34 1xfnA13 LYS 60 HB3 -0.04 -0.05 -0.13 -0.04 1.79 1.53 1xfnA13 LYS 60 HG2 -0.06 0.19 -0.01 -0.04 1.46 1.53 1xfnA13 LYS 60 HG3 -0.05 -0.06 -0.11 -0.04 1.46 1.20 1xfnA13 LYS 60 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.53 1xfnA13 LYS 60 HD3 -0.04 0.08 -0.18 -0.04 1.68 1.50 1xfnA13 LYS 60 HE2 -0.04 0.06 -0.02 -0.04 2.99 2.95 1xfnA13 LYS 60 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1xfnA13 ASN 61 H -0.01 0.24 0.10 -0.55 8.53 8.31 1xfnA13 ASN 61 HA 0.06 0.18 0.34 -0.75 4.76 4.59 1xfnA13 ASN 61 HB2 0.02 0.11 -0.01 -0.04 2.88 2.97 1xfnA13 ASN 61 HB3 -0.00 -0.10 0.13 -0.04 2.79 2.77 1xfnA13 ASN 61 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 1xfnA13 ASN 61 HD22 0.02 0.11 -0.03 -0.04 7.74 7.80 1xfnA13 PHE 62 H 0.09 0.74 0.38 -0.55 8.34 9.00 1xfnA13 PHE 62 HA -0.18 0.01 0.29 -0.75 4.62 3.99 1xfnA13 PHE 62 HB2 -0.24 0.03 0.05 -0.04 3.15 2.95 1xfnA13 PHE 62 HB3 -0.78 0.04 0.07 -0.04 3.06 2.34 1xfnA13 PHE 62 HD2 -0.93 -0.01 -0.13 -0.04 7.28 6.16 1xfnA13 PHE 62 HE2 -0.20 -0.00 -0.08 -0.04 7.38 7.06 1xfnA13 PHE 62 HZ -0.30 -0.01 -0.06 -0.04 7.32 6.91 1xfnA13 PHE 63 H 0.05 0.21 -0.25 -0.55 8.34 7.80 1xfnA13 PHE 63 HA -0.25 0.25 0.33 -0.75 4.62 4.20 1xfnA13 PHE 63 HB2 -0.32 0.05 -0.02 -0.04 3.15 2.82 1xfnA13 PHE 63 HB3 -0.30 -0.03 0.09 -0.04 3.06 2.78 1xfnA13 PHE 63 HD2 -0.01 -0.02 -0.21 -0.04 7.28 7.00 1xfnA13 PHE 63 HE2 -0.29 0.01 -0.12 -0.04 7.38 6.95 1xfnA13 PHE 63 HZ -1.02 -0.00 -0.09 -0.04 7.32 6.16 1xfnA13 LYS 64 H -0.11 0.22 -0.96 -0.55 8.42 7.01 1xfnA13 LYS 64 HA -0.09 0.25 0.90 -0.75 4.32 4.63 1xfnA13 LYS 64 HB2 -0.03 -0.01 -0.13 -0.04 1.87 1.65 1xfnA13 LYS 64 HB3 -0.04 -0.07 0.13 -0.04 1.79 1.76 1xfnA13 LYS 64 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1xfnA13 LYS 64 HG3 -0.05 0.03 -0.18 -0.04 1.46 1.22 1xfnA13 LYS 64 HD2 -0.06 0.06 0.08 -0.04 1.69 1.73 1xfnA13 LYS 64 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.57 1xfnA13 LYS 64 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.89 1xfnA13 LYS 64 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 1xfnA13 ASP 65 H -0.09 0.60 0.18 -0.55 8.40 8.54 1xfnA13 ASP 65 HA -0.08 0.21 0.67 -0.75 4.63 4.68 1xfnA13 ASP 65 HB2 -0.06 -0.04 0.02 -0.04 2.71 2.59 1xfnA13 ASP 65 HB3 -0.05 0.04 0.03 -0.04 2.70 2.68 1xfnA13 VAL 66 H -0.20 0.20 -0.00 -0.55 8.24 7.69 1xfnA13 VAL 66 HA -0.11 0.25 0.69 -0.75 4.13 4.20 1xfnA13 VAL 66 HB -0.13 -0.02 0.06 -0.04 2.12 1.98 1xfnA13 VAL 66 HG13 0.07 0.00 0.02 -0.04 0.97 1.02 1xfnA13 VAL 66 HG23 -0.04 0.03 -0.31 -0.04 0.95 0.58 1xfnA13 ALA 67 H -0.35 0.05 -0.50 -0.55 8.40 7.05 1xfnA13 ALA 67 HA -0.38 0.04 0.33 -0.75 4.34 3.58 1xfnA13 ALA 67 HB3 -1.11 0.07 0.09 -0.04 1.41 0.41 1xfnA13 PRO 68 HA -0.25 0.22 0.28 -0.51 4.44 4.17 1xfnA13 PRO 68 HB2 -0.81 -0.00 -0.07 -0.04 2.28 1.36 1xfnA13 PRO 68 HB3 -0.28 0.10 0.08 -0.04 2.02 1.88 1xfnA13 PRO 68 HG2 -0.50 0.04 0.00 -0.04 2.03 1.53 1xfnA13 PRO 68 HG3 -0.24 0.20 -0.02 -0.04 2.03 1.92 1xfnA13 PRO 68 HD2 -0.80 0.06 0.08 -0.04 3.68 2.99 1xfnA13 PRO 68 HD3 -0.29 0.15 -0.04 -0.04 3.65 3.42 1xfnA13 CYS 69 H -0.45 0.05 -0.44 -0.55 8.50 7.11 1xfnA13 CYS 69 HA -0.11 0.18 0.38 -0.75 4.58 4.27 1xfnA13 CYS 69 HB2 -0.05 -0.01 0.02 -0.04 2.97 2.89 1xfnA13 CYS 69 HB3 -0.07 -0.01 -0.05 -0.04 2.97 2.80 1xfnA13 THR 70 H -0.19 0.16 -0.39 -0.55 8.28 7.32 1xfnA13 THR 70 HA -0.07 -0.01 -0.32 -0.75 4.39 3.23 1xfnA13 THR 70 HB 0.09 0.09 -0.05 -0.04 4.32 4.41 1xfnA13 THR 70 HG23 0.44 -0.02 -0.13 -0.04 1.22 1.47 1xfnA13 ASP 71 H 0.07 0.25 -0.13 -0.55 8.40 8.03 1xfnA13 ASP 71 HA 0.01 -0.09 0.58 -0.75 4.63 4.37 1xfnA13 ASP 71 HB2 -0.04 0.23 0.26 -0.04 2.71 3.11 1xfnA13 ASP 71 HB3 -0.04 0.10 0.22 -0.04 2.70 2.95 1xfnA13 SER 72 H 0.23 0.10 0.36 -0.55 8.46 8.61 1xfnA13 SER 72 HA 0.07 0.18 0.54 -0.75 4.49 4.53 1xfnA13 SER 72 HB2 0.28 0.44 -0.35 -0.04 3.95 4.29 1xfnA13 SER 72 HB3 0.28 -0.26 -0.03 -0.04 3.93 3.88 1xfnA13 PRO 73 HA -0.02 0.10 0.35 -0.51 4.44 4.37 1xfnA13 PRO 73 HB2 -0.08 0.04 -0.01 -0.04 2.28 2.19 1xfnA13 PRO 73 HB3 -0.03 0.08 0.10 -0.04 2.02 2.13 1xfnA13 PRO 73 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 1xfnA13 PRO 73 HG3 -0.02 0.10 0.10 -0.04 2.03 2.16 1xfnA13 PRO 73 HD2 0.01 0.17 0.27 -0.04 3.68 4.09 1xfnA13 PRO 73 HD3 0.01 0.18 0.15 -0.04 3.65 3.95 1xfnA13 GLU 74 H -0.24 0.06 -0.31 -0.55 8.60 7.57 1xfnA13 GLU 74 HA -0.19 0.23 0.77 -0.75 4.29 4.34 1xfnA13 GLU 74 HB2 -0.23 0.04 0.00 -0.04 2.09 1.87 1xfnA13 GLU 74 HB3 -0.17 0.04 0.02 -0.04 1.99 1.83 1xfnA13 GLU 74 HG2 -1.34 -0.05 0.06 -0.04 2.34 0.97 1xfnA13 GLU 74 HG3 -0.41 0.06 0.01 -0.04 2.34 1.95 1xfnA13 PHE 75 H -0.59 0.06 -0.01 -0.55 8.34 7.24 1xfnA13 PHE 75 HA -0.40 0.04 0.30 -0.75 4.62 3.80 1xfnA13 PHE 75 HB2 0.08 0.36 0.25 -0.04 3.15 3.80 1xfnA13 PHE 75 HB3 0.08 -0.03 0.03 -0.04 3.06 3.10 1xfnA13 PHE 75 HD2 -0.18 0.10 -0.07 -0.04 7.28 7.09 1xfnA13 PHE 75 HE2 0.14 -0.02 0.01 -0.04 7.38 7.46 1xfnA13 PHE 75 HZ 0.08 -0.01 -0.01 -0.04 7.32 7.33 1xfnA13 TYR 76 H 0.29 0.31 0.23 -0.55 8.29 8.57 1xfnA13 TYR 76 HA -0.07 0.02 0.42 -0.75 4.56 4.18 1xfnA13 TYR 76 HB2 -0.09 0.07 0.23 -0.04 3.06 3.23 1xfnA13 TYR 76 HB3 -0.07 0.07 0.09 -0.04 2.98 3.02 1xfnA13 TYR 76 HD2 -1.19 -0.02 -0.09 -0.04 7.15 5.82 1xfnA13 TYR 76 HE2 -0.38 0.01 -0.09 -0.04 6.85 6.35 1xfnA13 GLY 77 H -0.02 0.24 -0.68 -0.55 8.43 7.42 1xfnA13 GLY 77 HA2 -0.19 0.00 0.34 -0.51 4.01 3.65 1xfnA13 GLY 77 HA3 -0.12 0.46 0.31 -0.51 4.01 4.15 1xfnA13 LYS 78 H -0.15 0.55 -0.30 -0.55 8.42 7.96 1xfnA13 LYS 78 HA -0.22 0.06 0.52 -0.75 4.32 3.92 1xfnA13 LYS 78 HB2 -0.35 0.09 0.08 -0.04 1.87 1.66 1xfnA13 LYS 78 HB3 -0.98 -0.09 0.01 -0.04 1.79 0.68 1xfnA13 LYS 78 HG2 -0.40 0.61 0.15 -0.04 1.46 1.77 1xfnA13 LYS 78 HG3 -0.60 -0.09 -0.03 -0.04 1.46 0.69 1xfnA13 LYS 78 HD2 -0.33 -0.05 -0.00 -0.04 1.69 1.26 1xfnA13 LYS 78 HD3 -0.23 -0.00 -0.08 -0.04 1.68 1.33 1xfnA13 LYS 78 HE2 -0.12 0.01 0.03 -0.04 2.99 2.87 1xfnA13 LYS 78 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.97 1xfnA13 PHE 79 H 0.11 0.38 -0.19 -0.55 8.34 8.10 1xfnA13 PHE 79 HA 0.05 -0.01 0.36 -0.75 4.62 4.27 1xfnA13 PHE 79 HB2 0.27 -0.01 0.05 -0.04 3.15 3.42 1xfnA13 PHE 79 HB3 -0.19 0.19 0.12 -0.04 3.06 3.14 1xfnA13 PHE 79 HD2 -0.07 0.04 -0.15 -0.04 7.28 7.05 1xfnA13 PHE 79 HE2 0.25 0.01 -0.15 -0.04 7.38 7.45 1xfnA13 PHE 79 HZ 0.44 0.07 -0.34 -0.04 7.32 7.45 1xfnA13 LYS 80 H -0.21 0.39 -0.49 -0.55 8.42 7.55 1xfnA13 LYS 80 HA -0.36 0.08 0.53 -0.75 4.32 3.81 1xfnA13 LYS 80 HB2 -0.34 0.10 0.02 -0.04 1.87 1.62 1xfnA13 LYS 80 HB3 -0.23 -0.05 0.08 -0.04 1.79 1.54 1xfnA13 LYS 80 HG2 -0.96 0.15 -0.04 -0.04 1.46 0.57 1xfnA13 LYS 80 HG3 -0.81 -0.03 -0.06 -0.04 1.46 0.52 1xfnA13 LYS 80 HD2 -0.17 -0.03 -0.19 -0.04 1.69 1.26 1xfnA13 LYS 80 HD3 0.04 0.03 -0.10 -0.04 1.68 1.60 1xfnA13 LYS 80 HE2 -0.11 -0.08 0.02 -0.04 2.99 2.78 1xfnA13 LYS 80 HE3 0.05 0.08 0.04 -0.04 2.99 3.13 1xfnA13 GLU 81 H -0.19 0.25 -0.55 -0.55 8.60 7.57 1xfnA13 GLU 81 HA -0.12 0.07 0.33 -0.75 4.29 3.82 1xfnA13 GLU 81 HB2 -0.14 0.12 0.26 -0.04 2.09 2.29 1xfnA13 GLU 81 HB3 -0.10 -0.05 0.10 -0.04 1.99 1.89 1xfnA13 GLU 81 HG2 -0.09 0.02 0.04 -0.04 2.34 2.27 1xfnA13 GLU 81 HG3 -0.09 -0.04 0.02 -0.04 2.34 2.18 1xfnA13 GLY 82 H -0.18 0.23 -0.17 -0.55 8.43 7.77 1xfnA13 GLY 82 HA2 -0.08 0.10 0.39 -0.51 4.01 3.92 1xfnA13 GLY 82 HA3 -0.14 -0.04 0.25 -0.51 4.01 3.56 1xfnA13 VAL 83 H -0.28 0.10 -0.42 -0.55 8.24 7.09 1xfnA13 VAL 83 HA -0.06 0.05 0.23 -0.75 4.13 3.59 1xfnA13 VAL 83 HB -0.15 0.12 0.11 -0.04 2.12 2.17 1xfnA13 VAL 83 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 1xfnA13 VAL 83 HG23 -0.43 -0.00 0.05 -0.04 0.95 0.52 1xfnA13 ALA 84 H -0.10 0.52 -0.20 -0.55 8.40 8.07 1xfnA13 ALA 84 HA -0.03 0.02 0.25 -0.75 4.34 3.82 1xfnA13 ALA 84 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1xfnA13 SER 85 H -0.06 0.14 -0.79 -0.55 8.46 7.20 1xfnA13 SER 85 HA -0.02 0.07 0.71 -0.75 4.49 4.50 1xfnA13 SER 85 HB2 -0.04 -0.01 0.23 -0.04 3.95 4.09 1xfnA13 SER 85 HB3 -0.02 -0.09 0.06 -0.04 3.93 3.83 1xfnA13 GLY 86 H -0.02 0.44 0.03 -0.55 8.43 8.33 1xfnA13 GLY 86 HA2 0.00 0.11 0.50 -0.51 4.01 4.11 1xfnA13 GLY 86 HA3 0.00 -0.07 0.35 -0.51 4.01 3.78 1xfnA13 ASN 87 H 0.00 0.12 0.18 -0.55 8.53 8.28 1xfnA13 ASN 87 HA 0.03 0.20 0.88 -0.75 4.76 5.12 1xfnA13 ASN 87 HB2 0.02 -0.01 0.03 -0.04 2.88 2.88 1xfnA13 ASN 87 HB3 0.03 -0.00 0.03 -0.04 2.79 2.81 1xfnA13 ASN 87 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 1xfnA13 ASN 87 HD22 0.01 0.04 -0.03 -0.04 7.74 7.71 1xfnA13 LEU 88 H 0.04 0.19 0.06 -0.55 8.37 8.12 1xfnA13 LEU 88 HA -0.07 0.16 0.96 -0.75 4.35 4.65 1xfnA13 LEU 88 HB2 -0.23 0.09 -0.18 -0.04 1.64 1.27 1xfnA13 LEU 88 HB3 -0.25 -0.06 0.03 -0.04 1.64 1.33 1xfnA13 LEU 88 HG -0.36 -0.22 -0.03 -0.04 1.64 0.98 1xfnA13 LEU 88 HD13 -1.32 0.08 -0.04 -0.04 0.93 -0.39 1xfnA13 LEU 88 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.60 1xfnA13 ASN 89 H 0.02 0.23 -0.11 -0.55 8.53 8.13 1xfnA13 ASN 89 HA 0.05 0.63 0.87 -0.75 4.76 5.56 1xfnA13 ASN 89 HB2 0.06 -0.03 0.13 -0.04 2.88 2.99 1xfnA13 ASN 89 HB3 0.08 0.03 0.15 -0.04 2.79 3.01 1xfnA13 ASN 89 HD21 0.04 -0.04 -0.29 -0.04 7.03 6.70 1xfnA13 ASN 89 HD22 0.05 0.05 -0.07 -0.04 7.74 7.73 1xfnA13 THR 90 H 0.13 0.34 0.23 -0.55 8.28 8.43 1xfnA13 THR 90 HA 0.17 0.21 0.96 -0.75 4.39 4.99 1xfnA13 THR 90 HB 0.38 0.01 0.07 -0.04 4.32 4.74 1xfnA13 THR 90 HG23 0.11 -0.01 -0.11 -0.04 1.22 1.17 1xfnA13 MET 91 H 0.18 0.21 0.15 -0.55 8.47 8.47 1xfnA13 MET 91 HA -0.08 0.43 1.01 -0.75 4.52 5.12 1xfnA13 MET 91 HB2 -0.15 0.01 -0.01 -0.04 2.15 1.96 1xfnA13 MET 91 HB3 -0.32 0.01 0.01 -0.04 2.03 1.69 1xfnA13 MET 91 HG2 0.01 -0.05 0.07 -0.04 2.63 2.61 1xfnA13 MET 91 HG3 -0.02 -0.00 0.13 -0.04 2.56 2.63 1xfnA13 MET 91 HE3 -0.16 -0.00 -0.07 -0.04 2.10 1.84 1xfnA13 PHE 92 H -0.54 0.52 0.30 -0.55 8.34 8.08 1xfnA13 PHE 92 HA 0.04 0.19 0.93 -0.75 4.62 5.03 1xfnA13 PHE 92 HB2 0.14 0.04 0.03 -0.04 3.15 3.32 1xfnA13 PHE 92 HB3 0.10 0.05 -0.06 -0.04 3.06 3.11 1xfnA13 PHE 92 HD2 0.38 -0.02 -0.29 -0.04 7.28 7.30 1xfnA13 PHE 92 HE2 0.13 0.00 -0.14 -0.04 7.38 7.33 1xfnA13 PHE 92 HZ 0.15 -0.00 -0.22 -0.04 7.32 7.21 1xfnA13 GLU 93 H 0.13 0.18 0.18 -0.55 8.60 8.54 1xfnA13 GLU 93 HA 0.07 0.34 1.25 -0.75 4.29 5.20 1xfnA13 GLU 93 HB2 -0.03 -0.03 0.15 -0.04 2.09 2.14 1xfnA13 GLU 93 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.92 1xfnA13 GLU 93 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.18 1xfnA13 GLU 93 HG3 0.02 0.00 -0.17 -0.04 2.34 2.16 1xfnA13 TYR 94 H 0.12 0.54 0.35 -0.55 8.29 8.75 1xfnA13 TYR 94 HA 0.11 0.14 0.75 -0.75 4.56 4.80 1xfnA13 TYR 94 HB2 0.23 -0.02 -0.14 -0.04 3.06 3.09 1xfnA13 TYR 94 HB3 0.11 0.06 0.01 -0.04 2.98 3.12 1xfnA13 TYR 94 HD2 0.56 -0.07 -0.12 -0.04 7.15 7.48 1xfnA13 TYR 94 HE2 -0.19 -0.03 -0.05 -0.04 6.85 6.55 1xfnA13 THR 95 H 0.30 0.10 0.14 -0.55 8.28 8.27 1xfnA13 THR 95 HA -0.07 0.42 0.91 -0.75 4.39 4.90 1xfnA13 THR 95 HB 0.07 -0.02 -0.10 -0.04 4.32 4.23 1xfnA13 THR 95 HG23 0.15 -0.03 -0.07 -0.04 1.22 1.23 1xfnA13 PHE 96 H 0.05 0.43 0.16 -0.55 8.34 8.43 1xfnA13 PHE 96 HA -0.09 0.07 0.73 -0.75 4.62 4.57 1xfnA13 PHE 96 HB2 0.02 0.01 0.17 -0.04 3.15 3.31 1xfnA13 PHE 96 HB3 0.00 0.04 0.05 -0.04 3.06 3.11 1xfnA13 PHE 96 HD2 0.00 -0.02 -0.04 -0.04 7.28 7.18 1xfnA13 PHE 96 HE2 0.10 -0.03 -0.14 -0.04 7.38 7.27 1xfnA13 PHE 96 HZ 0.07 -0.03 -0.16 -0.04 7.32 7.16 1xfnA13 ASP 97 H 0.03 0.09 -0.11 -0.55 8.40 7.85 1xfnA13 ASP 97 HA 0.08 0.49 0.66 -0.75 4.63 5.11 1xfnA13 ASP 97 HB2 0.06 -0.02 -0.11 -0.04 2.71 2.60 1xfnA13 ASP 97 HB3 0.07 -0.00 0.10 -0.04 2.70 2.82 1xfnA13 TYR 98 H 0.12 0.18 0.06 -0.55 8.29 8.09 1xfnA13 TYR 98 HA 0.00 0.06 0.39 -0.75 4.56 4.26 1xfnA13 TYR 98 HB2 -0.03 -0.08 -0.11 -0.04 3.06 2.80 1xfnA13 TYR 98 HB3 -0.03 0.15 0.18 -0.04 2.98 3.25 1xfnA13 TYR 98 HD2 -0.03 0.01 -0.01 -0.04 7.15 7.08 1xfnA13 TYR 98 HE2 -0.03 0.04 -0.04 -0.04 6.85 6.77 1xfnA13 GLN 99 H 0.12 0.53 0.32 -0.55 8.47 8.89 1xfnA13 GLN 99 HA -0.17 0.20 0.86 -0.75 4.36 4.49 1xfnA13 GLN 99 HB2 -0.06 0.02 0.11 -0.04 2.15 2.18 1xfnA13 GLN 99 HB3 -0.24 -0.00 0.00 -0.04 2.02 1.73 1xfnA13 GLN 99 HG2 0.09 0.02 -0.00 -0.04 2.40 2.47 1xfnA13 GLN 99 HG3 0.26 -0.09 0.09 -0.04 2.39 2.60 1xfnA13 GLN 99 HE21 0.09 -0.07 0.02 -0.04 6.97 6.97 1xfnA13 GLN 99 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1xfnA13 MET 100 H 0.05 0.19 -0.29 -0.55 8.47 7.87 1xfnA13 MET 100 HA 0.02 0.15 0.87 -0.75 4.52 4.80 1xfnA13 MET 100 HB2 0.05 -0.05 -0.03 -0.04 2.15 2.08 1xfnA13 MET 100 HB3 0.09 0.25 0.05 -0.04 2.03 2.38 1xfnA13 MET 100 HG2 0.07 -0.07 0.06 -0.04 2.63 2.65 1xfnA13 MET 100 HG3 0.06 0.21 0.12 -0.04 2.56 2.91 1xfnA13 MET 100 HE3 0.03 -0.02 0.02 -0.04 2.10 2.09 1xfnA13 THR 101 H 0.03 0.11 0.10 -0.55 8.28 7.97 1xfnA13 THR 101 HA 0.03 0.11 0.53 -0.75 4.39 4.30 1xfnA13 THR 101 HB 0.02 0.02 0.12 -0.04 4.32 4.44 1xfnA13 THR 101 HG23 0.03 -0.01 0.00 -0.04 1.22 1.20 1xfnA13 PRO 102 HA 0.06 0.05 0.22 -0.51 4.44 4.27 1xfnA13 PRO 102 HB2 0.05 0.01 0.14 -0.04 2.28 2.45 1xfnA13 PRO 102 HB3 0.06 -0.01 0.07 -0.04 2.02 2.10 1xfnA13 PRO 102 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1xfnA13 PRO 102 HG3 0.04 0.04 0.07 -0.04 2.03 2.13 1xfnA13 PRO 102 HD2 0.03 0.07 0.16 -0.04 3.68 3.89 1xfnA13 PRO 102 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 1xfnA13 THR 103 H 0.08 0.72 0.34 -0.55 8.28 8.88 1xfnA13 THR 103 HA 0.05 0.08 0.53 -0.75 4.39 4.30 1xfnA13 THR 103 HB 0.09 -0.02 -0.05 -0.04 4.32 4.30 1xfnA13 THR 103 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 1xfnA13 LYS 104 H 0.05 0.16 0.12 -0.55 8.42 8.20 1xfnA13 LYS 104 HA 0.03 0.21 0.83 -0.75 4.32 4.64 1xfnA13 LYS 104 HB2 0.03 -0.03 0.13 -0.04 1.87 1.95 1xfnA13 LYS 104 HB3 0.02 0.01 -0.08 -0.04 1.79 1.69 1xfnA13 LYS 104 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 1xfnA13 LYS 104 HG3 0.03 0.00 -0.21 -0.04 1.46 1.24 1xfnA13 LYS 104 HD2 0.04 -0.06 -0.35 -0.04 1.69 1.28 1xfnA13 LYS 104 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1xfnA13 LYS 104 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.87 1xfnA13 LYS 104 HE3 0.05 -0.07 -0.16 -0.04 2.99 2.77 1xfnA13 VAL 105 H 0.04 0.58 0.25 -0.55 8.24 8.56 1xfnA13 VAL 105 HA 0.07 0.07 1.03 -0.75 4.13 4.54 1xfnA13 VAL 105 HB 0.13 0.14 0.13 -0.04 2.12 2.48 1xfnA13 VAL 105 HG13 0.13 -0.04 -0.32 -0.04 0.97 0.70 1xfnA13 VAL 105 HG23 0.24 0.00 -0.11 -0.04 0.95 1.04 1xfnA13 LYS 106 H 0.06 0.75 0.41 -0.55 8.42 9.09 1xfnA13 LYS 106 HA 0.02 0.24 1.05 -0.75 4.32 4.88 1xfnA13 LYS 106 HB2 0.01 -0.05 -0.03 -0.04 1.87 1.76 1xfnA13 LYS 106 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1xfnA13 LYS 106 HG2 -0.04 0.06 -0.37 -0.04 1.46 1.08 1xfnA13 LYS 106 HG3 -0.02 -0.01 -0.23 -0.04 1.46 1.16 1xfnA13 LYS 106 HD2 -0.03 -0.03 -0.13 -0.04 1.69 1.46 1xfnA13 LYS 106 HD3 -0.08 0.02 -0.15 -0.04 1.68 1.43 1xfnA13 LYS 106 HE2 -0.01 -0.05 -0.09 -0.04 2.99 2.80 1xfnA13 LYS 106 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 1xfnA13 VAL 107 H -0.11 0.85 0.41 -0.55 8.24 8.84 1xfnA13 VAL 107 HA 0.07 0.34 1.18 -0.75 4.13 4.97 1xfnA13 VAL 107 HB 0.09 -0.04 -0.13 -0.04 2.12 2.00 1xfnA13 VAL 107 HG13 -0.49 0.03 0.02 -0.04 0.97 0.49 1xfnA13 VAL 107 HG23 0.05 -0.00 -0.21 -0.04 0.95 0.75 1xfnA13 HIS 108 H 0.17 0.82 0.39 -0.55 8.41 9.25 1xfnA13 HIS 108 HA -0.04 0.28 1.25 -0.75 4.63 5.37 1xfnA13 HIS 108 HB2 0.10 -0.02 -0.01 -0.04 3.26 3.29 1xfnA13 HIS 108 HB3 0.32 -0.09 0.23 -0.04 3.20 3.61 1xfnA13 HIS 108 HD2 0.03 -0.04 -0.05 -0.04 6.97 6.87 1xfnA13 HIS 108 HE1 0.05 -0.00 -0.16 -0.04 7.75 7.59 1xfnA13 MET 109 H 0.13 0.84 0.34 -0.55 8.47 9.24 1xfnA13 MET 109 HA 0.05 0.14 0.82 -0.75 4.52 4.78 1xfnA13 MET 109 HB2 0.10 -0.11 0.12 -0.04 2.15 2.23 1xfnA13 MET 109 HB3 -0.05 0.02 -0.10 -0.04 2.03 1.86 1xfnA13 MET 109 HG2 0.05 -0.02 -0.21 -0.04 2.63 2.42 1xfnA13 MET 109 HG3 0.24 0.03 -0.12 -0.04 2.56 2.67 1xfnA13 MET 109 HE3 0.08 0.01 -0.14 -0.04 2.10 2.01 1xfnA13 LYS 110 H 0.09 0.27 0.14 -0.55 8.42 8.36 1xfnA13 LYS 110 HA 0.05 0.27 1.06 -0.75 4.32 4.95 1xfnA13 LYS 110 HB2 0.18 -0.02 0.15 -0.04 1.87 2.14 1xfnA13 LYS 110 HB3 0.08 0.03 0.05 -0.04 1.79 1.91 1xfnA13 LYS 110 HG2 -0.21 0.07 -0.03 -0.04 1.46 1.25 1xfnA13 LYS 110 HG3 -0.41 -0.02 -0.51 -0.04 1.46 0.48 1xfnA13 LYS 110 HD2 -0.61 -0.02 -0.09 -0.04 1.69 0.93 1xfnA13 LYS 110 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1xfnA13 LYS 110 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1xfnA13 LYS 110 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1xfnA13 LYS 111 H 0.12 0.48 0.31 -0.55 8.42 8.78 1xfnA13 LYS 111 HA 0.35 0.12 0.54 -0.75 4.32 4.58 1xfnA13 LYS 111 HB2 0.21 -0.11 0.23 -0.04 1.87 2.16 1xfnA13 LYS 111 HB3 0.13 -0.04 0.16 -0.04 1.79 1.99 1xfnA13 LYS 111 HG2 0.08 0.01 -0.06 -0.04 1.46 1.44 1xfnA13 LYS 111 HG3 0.32 0.09 -0.04 -0.04 1.46 1.79 1xfnA13 LYS 111 HD2 0.17 -0.06 0.06 -0.04 1.69 1.81 1xfnA13 LYS 111 HD3 0.09 -0.05 0.06 -0.04 1.68 1.74 1xfnA13 LYS 111 HE2 0.03 -0.10 0.04 -0.04 2.99 2.92 1xfnA13 LYS 111 HE3 0.13 0.07 0.05 -0.04 2.99 3.20 1xfnA13 ALA 112 H 0.03 0.89 0.41 -0.55 8.40 9.19 1xfnA13 ALA 112 HA 0.10 0.04 0.45 -0.75 4.34 4.17 1xfnA13 ALA 112 HB3 0.34 0.00 -0.05 -0.04 1.41 1.66 1xfnA13 LEU 113 H 0.19 0.11 0.08 -0.55 8.37 8.20 1xfnA13 LEU 113 HA 0.11 -0.06 0.39 -0.75 4.35 4.04 1xfnA13 LEU 113 HB2 0.40 -0.01 -0.04 -0.04 1.64 1.94 1xfnA13 LEU 113 HB3 -0.05 0.06 -0.10 -0.04 1.64 1.52 1xfnA13 LEU 113 HG 0.03 0.11 -0.21 -0.04 1.64 1.54 1xfnA13 LEU 113 HD13 0.15 -0.03 0.03 -0.04 0.93 1.04 1xfnA13 LEU 113 HD23 0.16 0.00 -0.08 -0.04 0.89 0.93 1xfnA13 SER 114 H 0.04 0.09 0.07 -0.55 8.46 8.11 1xfnA13 SER 114 HA -0.00 -0.04 0.38 -0.75 4.49 4.07 1xfnA13 SER 114 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1xfnA13 SER 114 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 1xfnA13 GLY 115 H -0.04 -0.10 0.25 -0.55 8.43 7.99 1xfnA13 GLY 115 HA2 -0.05 0.02 0.38 -0.51 4.01 3.85 1xfnA13 GLY 115 HA3 -0.08 0.20 0.72 -0.51 4.01 4.34 1xfnA13 ASP 116 H -0.08 -0.09 0.19 -0.55 8.40 7.88 1xfnA13 ASP 116 HA -0.11 0.06 0.36 -0.75 4.63 4.18 1xfnA13 ASP 116 HB2 -0.08 0.15 0.05 -0.04 2.71 2.80 1xfnA13 ASP 116 HB3 -0.08 0.01 0.28 -0.04 2.70 2.86 1xfnA13 SER 117 H -0.23 0.14 -0.30 -0.55 8.46 7.52 1xfnA13 SER 117 HA -0.70 -0.06 0.82 -0.75 4.49 3.79 1xfnA13 SER 117 HB2 -0.33 0.13 0.00 -0.04 3.95 3.70 1xfnA13 SER 117 HB3 -0.23 -0.11 -0.04 -0.04 3.93 3.50 1xfnA13 TYR 118 H -0.27 0.98 0.43 -0.55 8.29 8.88 1xfnA13 TYR 118 HA -0.04 0.21 1.08 -0.75 4.56 5.06 1xfnA13 TYR 118 HB2 0.01 -0.09 -0.14 -0.04 3.06 2.80 1xfnA13 TYR 118 HB3 -0.03 -0.04 -0.27 -0.04 2.98 2.60 1xfnA13 TYR 118 HD2 0.01 -0.06 -0.22 -0.04 7.15 6.84 1xfnA13 TYR 118 HE2 -0.14 -0.01 -0.24 -0.04 6.85 6.41 1xfnA13 TRP 119 H 0.23 0.97 0.37 -0.55 7.97 8.99 1xfnA13 TRP 119 HA -0.22 0.19 1.12 -0.75 4.62 4.96 1xfnA13 TRP 119 HB2 -0.06 0.05 0.23 -0.04 3.23 3.41 1xfnA13 TRP 119 HB3 -0.88 -0.01 0.04 -0.04 3.23 2.35 1xfnA13 TRP 119 HD1 0.03 0.02 -0.12 -0.04 7.22 7.11 1xfnA13 TRP 119 HE1 0.03 -0.07 -0.10 -0.04 10.20 10.01 1xfnA13 TRP 119 HE3 -0.32 0.11 -0.15 -0.04 7.59 7.20 1xfnA13 TRP 119 HZ2 0.04 -0.02 -0.08 -0.04 7.44 7.34 1xfnA13 TRP 119 HZ3 0.05 0.01 -0.32 -0.04 7.13 6.82 1xfnA13 TRP 119 HH2 0.06 -0.00 -0.12 -0.04 7.19 7.09 1xfnA13 VAL 120 H -0.16 0.48 0.20 -0.55 8.24 8.21 1xfnA13 VAL 120 HA -0.05 0.47 1.08 -0.75 4.13 4.89 1xfnA13 VAL 120 HB 0.06 -0.03 -0.08 -0.04 2.12 2.04 1xfnA13 VAL 120 HG13 -0.16 -0.04 -0.04 -0.04 0.97 0.69 1xfnA13 VAL 120 HG23 0.01 -0.02 -0.24 -0.04 0.95 0.66 1xfnA13 PHE 121 H 0.09 0.76 0.41 -0.55 8.34 9.05 1xfnA13 PHE 121 HA 0.14 0.18 0.99 -0.75 4.62 5.19 1xfnA13 PHE 121 HB2 0.16 -0.05 0.18 -0.04 3.15 3.39 1xfnA13 PHE 121 HB3 0.15 0.06 0.14 -0.04 3.06 3.37 1xfnA13 PHE 121 HD2 0.13 0.07 0.06 -0.04 7.28 7.49 1xfnA13 PHE 121 HE2 -0.05 -0.02 -0.04 -0.04 7.38 7.23 1xfnA13 PHE 121 HZ -0.45 -0.02 -0.05 -0.04 7.32 6.76 1xfnA13 VAL 122 H 0.22 0.29 0.30 -0.55 8.24 8.50 1xfnA13 VAL 122 HA 0.15 0.40 1.17 -0.75 4.13 5.10 1xfnA13 VAL 122 HB 0.16 0.04 0.03 -0.04 2.12 2.30 1xfnA13 VAL 122 HG13 0.17 0.00 -0.25 -0.04 0.97 0.85 1xfnA13 VAL 122 HG23 0.04 -0.03 0.00 -0.04 0.95 0.92 1xfnA13 LYS 123 H 0.11 0.66 0.37 -0.55 8.42 9.00 1xfnA13 LYS 123 HA 0.09 0.06 0.49 -0.75 4.32 4.21 1xfnA13 LYS 123 HB2 0.06 0.01 -0.02 -0.04 1.87 1.88 1xfnA13 LYS 123 HB3 0.05 0.07 0.02 -0.04 1.79 1.89 1xfnA13 LYS 123 HG2 0.12 0.01 0.24 -0.04 1.46 1.79 1xfnA13 LYS 123 HG3 0.11 -0.03 -0.29 -0.04 1.46 1.21 1xfnA13 LYS 123 HD2 0.04 0.05 0.03 -0.04 1.69 1.77 1xfnA13 LYS 123 HD3 0.04 -0.01 0.01 -0.04 1.68 1.67 1xfnA13 LYS 123 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.85 1xfnA13 LYS 123 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.85 1xfnA13 ARG 124 H 0.06 0.21 0.13 -0.55 8.46 8.31 1xfnA13 ARG 124 HA 0.06 0.09 1.07 -0.75 4.34 4.80 1xfnA13 ARG 124 HB2 0.04 0.06 0.04 -0.04 1.90 2.01 1xfnA13 ARG 124 HB3 0.06 -0.01 0.02 -0.04 1.80 1.84 1xfnA13 ARG 124 HG2 0.04 -0.06 0.10 -0.04 1.67 1.72 1xfnA13 ARG 124 HG3 0.03 0.06 0.15 -0.04 1.67 1.87 1xfnA13 ARG 124 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 1xfnA13 ARG 124 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 1xfnA13 VAL 125 H 0.03 0.17 0.09 -0.55 8.24 7.97 1xfnA13 VAL 125 HA 0.02 0.25 0.69 -0.75 4.13 4.33 1xfnA13 VAL 125 HB 0.01 0.04 0.05 -0.04 2.12 2.17 1xfnA13 VAL 125 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1xfnA13 VAL 125 HG23 0.02 0.01 0.00 -0.04 0.95 0.93