============================================================================= 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 -6.748 0.182 12.503 -99.200 -91.000 TYR 17 0.840 -4.140 -6.392 -1.058 -99.200 -91.000 PHE 37 1.000 -1.959 -0.543 -3.331 -99.200 -91.000 PHE 38 1.000 2.376 1.819 -5.585 -99.200 -91.000 PHE 50 1.000 -1.847 8.239 -2.988 -99.200 -91.000 TYR 51 0.840 5.847 3.791 -8.212 -99.200 -91.000 PHE 54 1.000 6.477 1.251 -3.352 -99.200 -91.000 PHE 67 1.000 2.885 7.700 2.960 -99.200 -91.000 TYR 69 0.840 -0.089 11.393 0.520 -99.200 -91.000 PHE 71 1.000 -4.960 4.668 0.127 -99.200 -91.000 TYR 73 0.840 -10.221 3.794 -9.740 -99.200 -91.000 HIS 83 0.900 5.659 2.895 9.447 -99.200 -91.000 TYR 93 0.840 9.907 -1.182 -0.513 -99.200 -91.000 TRP 94 1.040 6.358 -6.413 6.279 -99.200 -91.000 TRP6 94 1.020 4.346 -7.623 6.060 -99.200 -91.000 PHE 96 1.000 2.328 -3.440 8.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfnA12 LEU 26 H 0.00 0.09 0.06 -0.55 8.37 7.98 1xfnA12 LEU 26 HA 0.03 -0.04 0.20 -0.75 4.35 3.78 1xfnA12 LEU 26 HB2 0.03 -0.07 0.02 -0.04 1.64 1.58 1xfnA12 LEU 26 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 1xfnA12 LEU 26 HG 0.01 -0.13 -0.29 -0.04 1.64 1.18 1xfnA12 LEU 26 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.89 1xfnA12 LEU 26 HD23 -0.04 0.02 -0.22 -0.04 0.89 0.61 1xfnA12 ALA 27 H 0.05 0.17 0.04 -0.55 8.40 8.12 1xfnA12 ALA 27 HA -0.10 0.14 0.85 -0.75 4.34 4.47 1xfnA12 ALA 27 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 1xfnA12 PHE 28 H -0.26 0.12 0.06 -0.55 8.34 7.71 1xfnA12 PHE 28 HA 0.04 0.00 0.34 -0.75 4.62 4.25 1xfnA12 PHE 28 HB2 0.07 0.21 -0.10 -0.04 3.15 3.28 1xfnA12 PHE 28 HB3 0.08 0.28 0.36 -0.04 3.06 3.73 1xfnA12 PHE 28 HD2 0.04 -0.02 -0.06 -0.04 7.28 7.21 1xfnA12 PHE 28 HE2 0.02 -0.04 0.07 -0.04 7.38 7.40 1xfnA12 PHE 28 HZ 0.02 0.06 0.04 -0.04 7.32 7.40 1xfnA12 GLY 29 H 0.29 0.35 0.24 -0.55 8.43 8.76 1xfnA12 GLY 29 HA2 0.06 0.00 0.88 -0.51 4.01 4.44 1xfnA12 GLY 29 HA3 0.05 0.02 0.34 -0.51 4.01 3.90 1xfnA12 ALA 30 H 0.04 0.05 0.16 -0.55 8.40 8.11 1xfnA12 ALA 30 HA -0.05 0.22 1.03 -0.75 4.34 4.79 1xfnA12 ALA 30 HB3 0.24 0.02 0.02 -0.04 1.41 1.65 1xfnA12 ILE 31 H -0.21 0.80 0.31 -0.55 8.25 8.60 1xfnA12 ILE 31 HA -0.12 0.30 1.08 -0.75 4.18 4.69 1xfnA12 ILE 31 HB -0.30 0.03 0.11 -0.04 1.89 1.69 1xfnA12 ILE 31 HG12 -0.26 -0.01 -0.16 -0.04 1.49 1.02 1xfnA12 ILE 31 HG13 -0.52 0.01 -0.06 -0.04 1.21 0.60 1xfnA12 ILE 31 HG23 -0.25 -0.01 -0.01 -0.04 0.93 0.62 1xfnA12 ILE 31 HD13 -0.75 0.03 -0.14 -0.04 0.88 -0.03 1xfnA12 GLN 32 H -0.19 0.30 0.26 -0.55 8.47 8.29 1xfnA12 GLN 32 HA -0.56 0.35 1.14 -0.75 4.36 4.54 1xfnA12 GLN 32 HB2 -1.56 0.06 0.03 -0.04 2.15 0.64 1xfnA12 GLN 32 HB3 -0.52 -0.26 0.32 -0.04 2.02 1.52 1xfnA12 GLN 32 HG2 -0.53 -0.08 -0.20 -0.04 2.40 1.55 1xfnA12 GLN 32 HG3 -1.19 0.15 -0.12 -0.04 2.39 1.19 1xfnA12 GLN 32 HE21 -0.63 -0.05 -0.24 -0.04 6.97 6.01 1xfnA12 GLN 32 HE22 -0.21 0.17 0.01 -0.04 7.69 7.61 1xfnA12 LEU 33 H -0.11 0.37 0.19 -0.55 8.37 8.27 1xfnA12 LEU 33 HA -0.02 0.28 1.04 -0.75 4.35 4.90 1xfnA12 LEU 33 HB2 0.50 -0.01 -0.02 -0.04 1.64 2.07 1xfnA12 LEU 33 HB3 0.28 0.05 -0.09 -0.04 1.64 1.85 1xfnA12 LEU 33 HG -0.27 0.01 -0.13 -0.04 1.64 1.20 1xfnA12 LEU 33 HD13 -0.27 0.00 -0.24 -0.04 0.93 0.38 1xfnA12 LEU 33 HD23 -0.21 -0.03 -0.17 -0.04 0.89 0.43 1xfnA12 ASP 34 H 0.08 0.67 0.30 -0.55 8.40 8.90 1xfnA12 ASP 34 HA -0.35 0.18 1.07 -0.75 4.63 4.77 1xfnA12 ASP 34 HB2 -0.11 0.11 0.27 -0.04 2.71 2.94 1xfnA12 ASP 34 HB3 -0.13 0.11 0.02 -0.04 2.70 2.66 1xfnA12 GLY 35 H -0.10 0.31 0.18 -0.55 8.43 8.27 1xfnA12 GLY 35 HA2 0.41 0.11 0.19 -0.51 4.01 4.22 1xfnA12 GLY 35 HA3 0.15 0.11 0.31 -0.51 4.01 4.07 1xfnA12 ASP 36 H 0.15 0.02 -0.43 -0.55 8.40 7.59 1xfnA12 ASP 36 HA 0.16 0.18 0.52 -0.75 4.63 4.74 1xfnA12 ASP 36 HB2 0.09 -0.10 0.01 -0.04 2.71 2.66 1xfnA12 ASP 36 HB3 0.08 0.04 0.00 -0.04 2.70 2.78 1xfnA12 GLY 37 H 0.35 0.56 -0.22 -0.55 8.43 8.58 1xfnA12 GLY 37 HA2 0.32 0.06 0.23 -0.51 4.01 4.11 1xfnA12 GLY 37 HA3 0.27 0.17 0.79 -0.51 4.01 4.73 1xfnA12 ASN 38 H 0.16 0.01 -0.04 -0.55 8.53 8.11 1xfnA12 ASN 38 HA 0.07 0.20 0.21 -0.75 4.76 4.49 1xfnA12 ASN 38 HB2 0.04 -0.04 -0.00 -0.04 2.88 2.83 1xfnA12 ASN 38 HB3 0.01 -0.02 -0.09 -0.04 2.79 2.65 1xfnA12 ASN 38 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.92 1xfnA12 ASN 38 HD22 0.02 0.10 -0.12 -0.04 7.74 7.70 1xfnA12 ILE 39 H 0.02 0.59 0.32 -0.55 8.25 8.63 1xfnA12 ILE 39 HA -0.03 0.25 0.94 -0.75 4.18 4.58 1xfnA12 ILE 39 HB -0.06 -0.10 0.10 -0.04 1.89 1.79 1xfnA12 ILE 39 HG12 0.05 -0.01 -0.05 -0.04 1.49 1.45 1xfnA12 ILE 39 HG13 0.08 0.27 0.22 -0.04 1.21 1.74 1xfnA12 ILE 39 HG23 0.09 0.00 -0.11 -0.04 0.93 0.87 1xfnA12 ILE 39 HD13 0.26 -0.02 -0.05 -0.04 0.88 1.03 1xfnA12 LEU 40 H -0.10 0.58 0.31 -0.55 8.37 8.62 1xfnA12 LEU 40 HA -0.07 0.09 1.01 -0.75 4.35 4.63 1xfnA12 LEU 40 HB2 -0.19 -0.05 0.32 -0.04 1.64 1.68 1xfnA12 LEU 40 HB3 -0.10 0.04 0.13 -0.04 1.64 1.67 1xfnA12 LEU 40 HG -0.14 0.02 -0.15 -0.04 1.64 1.33 1xfnA12 LEU 40 HD13 -0.17 0.02 -0.06 -0.04 0.93 0.68 1xfnA12 LEU 40 HD23 -0.07 0.01 -0.00 -0.04 0.89 0.79 1xfnA12 GLN 41 H -0.12 0.16 0.30 -0.55 8.47 8.27 1xfnA12 GLN 41 HA 0.01 0.31 1.10 -0.75 4.36 5.02 1xfnA12 GLN 41 HB2 0.09 0.12 0.10 -0.04 2.15 2.42 1xfnA12 GLN 41 HB3 0.02 0.00 0.01 -0.04 2.02 2.02 1xfnA12 GLN 41 HG2 -0.12 -0.09 0.18 -0.04 2.40 2.32 1xfnA12 GLN 41 HG3 0.04 0.03 0.07 -0.04 2.39 2.49 1xfnA12 GLN 41 HE21 -0.05 -0.00 0.03 -0.04 6.97 6.91 1xfnA12 GLN 41 HE22 0.28 0.01 0.00 -0.04 7.69 7.94 1xfnA12 TYR 42 H 0.14 0.50 0.38 -0.55 8.29 8.75 1xfnA12 TYR 42 HA -0.03 0.14 0.94 -0.75 4.56 4.85 1xfnA12 TYR 42 HB2 -0.01 -0.02 0.18 -0.04 3.06 3.18 1xfnA12 TYR 42 HB3 0.00 0.03 0.15 -0.04 2.98 3.12 1xfnA12 TYR 42 HD2 -0.04 0.09 -0.21 -0.04 7.15 6.95 1xfnA12 TYR 42 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 1xfnA12 ASN 43 H 0.02 0.06 0.25 -0.55 8.53 8.32 1xfnA12 ASN 43 HA 0.10 0.30 0.96 -0.75 4.76 5.36 1xfnA12 ASN 43 HB2 0.09 0.23 0.19 -0.04 2.88 3.35 1xfnA12 ASN 43 HB3 0.04 -0.17 0.24 -0.04 2.79 2.87 1xfnA12 ASN 43 HD21 0.10 0.42 0.14 -0.04 7.03 7.65 1xfnA12 ASN 43 HD22 0.08 -0.17 0.04 -0.04 7.74 7.65 1xfnA12 ALA 44 H 0.06 0.25 0.19 -0.55 8.40 8.36 1xfnA12 ALA 44 HA 0.06 0.11 0.33 -0.75 4.34 4.09 1xfnA12 ALA 44 HB3 0.03 0.05 0.10 -0.04 1.41 1.56 1xfnA12 ALA 45 H 0.03 0.08 -0.40 -0.55 8.40 7.57 1xfnA12 ALA 45 HA 0.01 0.13 0.36 -0.75 4.34 4.08 1xfnA12 ALA 45 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1xfnA12 GLU 46 H -0.00 0.24 -0.12 -0.55 8.60 8.18 1xfnA12 GLU 46 HA -0.01 0.02 0.42 -0.75 4.29 3.96 1xfnA12 GLU 46 HB2 -0.01 0.13 0.18 -0.04 2.09 2.35 1xfnA12 GLU 46 HB3 0.12 0.07 0.05 -0.04 1.99 2.19 1xfnA12 GLU 46 HG2 -0.84 0.02 0.04 -0.04 2.34 1.51 1xfnA12 GLU 46 HG3 -0.22 0.04 0.05 -0.04 2.34 2.17 1xfnA12 GLY 47 H 0.06 0.19 -0.52 -0.55 8.43 7.62 1xfnA12 GLY 47 HA2 0.06 -0.09 0.31 -0.51 4.01 3.78 1xfnA12 GLY 47 HA3 0.06 0.04 0.04 -0.51 4.01 3.63 1xfnA12 ASP 48 H 0.03 0.18 -0.32 -0.55 8.40 7.74 1xfnA12 ASP 48 HA 0.01 0.19 0.74 -0.75 4.63 4.82 1xfnA12 ASP 48 HB2 0.01 0.00 0.03 -0.04 2.71 2.71 1xfnA12 ASP 48 HB3 0.01 -0.07 0.17 -0.04 2.70 2.76 1xfnA12 ILE 49 H 0.01 0.51 0.16 -0.55 8.25 8.38 1xfnA12 ILE 49 HA 0.01 0.11 0.44 -0.75 4.18 3.98 1xfnA12 ILE 49 HB 0.01 -0.14 0.18 -0.04 1.89 1.91 1xfnA12 ILE 49 HG12 0.00 0.07 0.16 -0.04 1.49 1.68 1xfnA12 ILE 49 HG13 0.01 -0.07 0.01 -0.04 1.21 1.12 1xfnA12 ILE 49 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 1xfnA12 ILE 49 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 1xfnA12 THR 50 H 0.02 0.03 -0.01 -0.55 8.28 7.77 1xfnA12 THR 50 HA 0.02 0.11 0.46 -0.75 4.39 4.23 1xfnA12 THR 50 HB 0.04 0.14 0.28 -0.04 4.32 4.75 1xfnA12 THR 50 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.13 1xfnA12 GLY 51 H 0.04 0.46 0.07 -0.55 8.43 8.45 1xfnA12 GLY 51 HA2 0.02 0.29 0.16 -0.51 4.01 3.98 1xfnA12 GLY 51 HA3 0.02 0.22 0.85 -0.51 4.01 4.59 1xfnA12 ARG 52 H 0.08 0.38 0.12 -0.55 8.46 8.48 1xfnA12 ARG 52 HA 0.03 0.17 0.73 -0.75 4.34 4.51 1xfnA12 ARG 52 HB2 0.31 -0.10 0.01 -0.04 1.90 2.08 1xfnA12 ARG 52 HB3 0.05 0.02 -0.08 -0.04 1.80 1.75 1xfnA12 ARG 52 HG2 0.08 -0.02 -0.16 -0.04 1.67 1.53 1xfnA12 ARG 52 HG3 0.15 -0.02 -0.05 -0.04 1.67 1.71 1xfnA12 ARG 52 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 1xfnA12 ARG 52 HD3 0.02 0.10 -0.27 -0.04 3.22 3.03 1xfnA12 ASP 53 H -0.00 0.24 0.10 -0.55 8.40 8.19 1xfnA12 ASP 53 HA 0.04 0.11 0.36 -0.75 4.63 4.38 1xfnA12 ASP 53 HB2 -0.02 -0.00 0.07 -0.04 2.71 2.72 1xfnA12 ASP 53 HB3 -0.00 -0.03 -0.00 -0.04 2.70 2.63 1xfnA12 PRO 54 HA 0.18 -0.01 0.20 -0.51 4.44 4.30 1xfnA12 PRO 54 HB2 0.04 0.08 -0.02 -0.04 2.28 2.33 1xfnA12 PRO 54 HB3 0.11 0.15 -0.09 -0.04 2.02 2.15 1xfnA12 PRO 54 HG2 0.05 0.08 -0.02 -0.04 2.03 2.09 1xfnA12 PRO 54 HG3 0.09 -0.02 -0.27 -0.04 2.03 1.79 1xfnA12 PRO 54 HD2 0.03 0.14 0.11 -0.04 3.68 3.91 1xfnA12 PRO 54 HD3 0.06 0.16 0.16 -0.04 3.65 3.98 1xfnA12 LYS 55 H -0.03 0.10 -0.51 -0.55 8.42 7.43 1xfnA12 LYS 55 HA -0.08 0.26 0.97 -0.75 4.32 4.72 1xfnA12 LYS 55 HB2 -0.02 -0.01 0.01 -0.04 1.87 1.82 1xfnA12 LYS 55 HB3 -0.03 0.06 0.15 -0.04 1.79 1.94 1xfnA12 LYS 55 HG2 -0.01 0.08 -0.04 -0.04 1.46 1.45 1xfnA12 LYS 55 HG3 0.01 -0.13 -0.33 -0.04 1.46 0.97 1xfnA12 LYS 55 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 1xfnA12 LYS 55 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 1xfnA12 LYS 55 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1xfnA12 LYS 55 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1xfnA12 GLN 56 H -0.14 0.48 -0.18 -0.55 8.47 8.09 1xfnA12 GLN 56 HA -0.07 0.23 0.77 -0.75 4.36 4.53 1xfnA12 GLN 56 HB2 -0.10 0.05 0.05 -0.04 2.15 2.10 1xfnA12 GLN 56 HB3 -0.07 0.04 0.12 -0.04 2.02 2.07 1xfnA12 GLN 56 HG2 -0.04 -0.15 -0.12 -0.04 2.40 2.05 1xfnA12 GLN 56 HG3 -0.03 -0.00 0.04 -0.04 2.39 2.35 1xfnA12 GLN 56 HE21 -0.02 -0.08 -0.08 -0.04 6.97 6.75 1xfnA12 GLN 56 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.62 1xfnA12 VAL 57 H -0.21 0.00 -0.33 -0.55 8.24 7.16 1xfnA12 VAL 57 HA -0.13 0.21 0.82 -0.75 4.13 4.28 1xfnA12 VAL 57 HB -0.15 -0.07 0.04 -0.04 2.12 1.90 1xfnA12 VAL 57 HG13 -0.27 -0.01 -0.13 -0.04 0.97 0.52 1xfnA12 VAL 57 HG23 -0.40 0.03 -0.06 -0.04 0.95 0.48 1xfnA12 ILE 58 H -0.11 0.12 -0.02 -0.55 8.25 7.68 1xfnA12 ILE 58 HA -0.06 0.06 0.52 -0.75 4.18 3.94 1xfnA12 ILE 58 HB -0.05 0.22 -0.00 -0.04 1.89 2.02 1xfnA12 ILE 58 HG12 -0.08 -0.17 -0.22 -0.04 1.49 0.99 1xfnA12 ILE 58 HG13 -0.04 0.05 -0.08 -0.04 1.21 1.09 1xfnA12 ILE 58 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1xfnA12 ILE 58 HD13 -0.05 -0.01 0.09 -0.04 0.88 0.87 1xfnA12 GLY 59 H -0.04 0.40 0.22 -0.55 8.43 8.47 1xfnA12 GLY 59 HA2 -0.01 -0.06 0.29 -0.51 4.01 3.71 1xfnA12 GLY 59 HA3 -0.02 0.15 0.58 -0.51 4.01 4.20 1xfnA12 LYS 60 H -0.03 0.08 -0.19 -0.55 8.42 7.73 1xfnA12 LYS 60 HA -0.02 0.25 0.68 -0.75 4.32 4.47 1xfnA12 LYS 60 HB2 -0.07 -0.19 -0.33 -0.04 1.87 1.25 1xfnA12 LYS 60 HB3 -0.05 -0.08 -0.15 -0.04 1.79 1.47 1xfnA12 LYS 60 HG2 -0.05 0.24 -0.24 -0.04 1.46 1.37 1xfnA12 LYS 60 HG3 -0.08 0.10 0.07 -0.04 1.46 1.52 1xfnA12 LYS 60 HD2 -0.05 -0.13 -0.08 -0.04 1.69 1.39 1xfnA12 LYS 60 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.58 1xfnA12 LYS 60 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1xfnA12 LYS 60 HE3 -0.04 0.09 0.00 -0.04 2.99 3.00 1xfnA12 ASN 61 H -0.01 0.27 0.03 -0.55 8.53 8.29 1xfnA12 ASN 61 HA 0.08 0.22 0.23 -0.75 4.76 4.54 1xfnA12 ASN 61 HB2 0.02 0.08 -0.04 -0.04 2.88 2.90 1xfnA12 ASN 61 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.77 1xfnA12 ASN 61 HD21 0.00 0.01 -0.07 -0.04 7.03 6.93 1xfnA12 ASN 61 HD22 -0.05 0.07 -0.03 -0.04 7.74 7.69 1xfnA12 PHE 62 H 0.14 0.63 0.44 -0.55 8.34 8.99 1xfnA12 PHE 62 HA -0.16 -0.07 0.38 -0.75 4.62 4.02 1xfnA12 PHE 62 HB2 -0.18 0.00 0.05 -0.04 3.15 2.98 1xfnA12 PHE 62 HB3 -0.61 0.06 0.05 -0.04 3.06 2.52 1xfnA12 PHE 62 HD2 -0.86 -0.01 -0.14 -0.04 7.28 6.23 1xfnA12 PHE 62 HE2 -0.34 0.01 -0.11 -0.04 7.38 6.89 1xfnA12 PHE 62 HZ -0.54 0.00 -0.10 -0.04 7.32 6.64 1xfnA12 PHE 63 H 0.14 0.21 -0.27 -0.55 8.34 7.87 1xfnA12 PHE 63 HA -0.31 0.16 0.33 -0.75 4.62 4.05 1xfnA12 PHE 63 HB2 -0.27 0.06 0.05 -0.04 3.15 2.96 1xfnA12 PHE 63 HB3 -0.24 -0.04 0.11 -0.04 3.06 2.84 1xfnA12 PHE 63 HD2 -0.01 -0.03 -0.20 -0.04 7.28 7.01 1xfnA12 PHE 63 HE2 -0.28 -0.01 -0.17 -0.04 7.38 6.89 1xfnA12 PHE 63 HZ -0.72 0.02 -0.15 -0.04 7.32 6.43 1xfnA12 LYS 64 H -0.21 0.12 -1.09 -0.55 8.42 6.69 1xfnA12 LYS 64 HA -0.15 0.09 0.44 -0.75 4.32 3.95 1xfnA12 LYS 64 HB2 -0.08 0.06 -0.32 -0.04 1.87 1.50 1xfnA12 LYS 64 HB3 -0.07 -0.03 -0.07 -0.04 1.79 1.58 1xfnA12 LYS 64 HG2 -0.06 -0.03 -0.02 -0.04 1.46 1.31 1xfnA12 LYS 64 HG3 -0.07 -0.00 -0.09 -0.04 1.46 1.25 1xfnA12 LYS 64 HD2 -0.07 -0.03 0.05 -0.04 1.69 1.60 1xfnA12 LYS 64 HD3 -0.11 -0.02 0.17 -0.04 1.68 1.68 1xfnA12 LYS 64 HE2 -0.09 -0.00 0.11 -0.04 2.99 2.97 1xfnA12 LYS 64 HE3 -0.10 0.23 0.20 -0.04 2.99 3.29 1xfnA12 ASP 65 H -0.13 0.64 0.09 -0.55 8.40 8.45 1xfnA12 ASP 65 HA -0.09 0.17 0.54 -0.75 4.63 4.50 1xfnA12 ASP 65 HB2 -0.06 -0.01 0.03 -0.04 2.71 2.64 1xfnA12 ASP 65 HB3 -0.07 -0.14 0.02 -0.04 2.70 2.47 1xfnA12 VAL 66 H -0.16 0.12 0.04 -0.55 8.24 7.69 1xfnA12 VAL 66 HA -0.09 0.18 0.37 -0.75 4.13 3.84 1xfnA12 VAL 66 HB -0.02 -0.02 0.06 -0.04 2.12 2.11 1xfnA12 VAL 66 HG13 0.08 -0.00 0.07 -0.04 0.97 1.08 1xfnA12 VAL 66 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 1xfnA12 ALA 67 H -0.39 0.09 -1.03 -0.55 8.40 6.52 1xfnA12 ALA 67 HA -0.44 0.03 0.37 -0.75 4.34 3.54 1xfnA12 ALA 67 HB3 -1.12 0.06 -0.02 -0.04 1.41 0.28 1xfnA12 PRO 68 HA -0.26 0.20 0.44 -0.51 4.44 4.31 1xfnA12 PRO 68 HB2 -0.48 0.03 -0.06 -0.04 2.28 1.73 1xfnA12 PRO 68 HB3 -0.29 0.10 0.10 -0.04 2.02 1.89 1xfnA12 PRO 68 HG2 -1.59 0.03 0.02 -0.04 2.03 0.45 1xfnA12 PRO 68 HG3 -0.43 0.24 0.00 -0.04 2.03 1.81 1xfnA12 PRO 68 HD2 -0.98 0.02 0.12 -0.04 3.68 2.81 1xfnA12 PRO 68 HD3 -0.50 0.19 -0.03 -0.04 3.65 3.28 1xfnA12 CYS 69 H -0.35 0.09 -0.18 -0.55 8.50 7.51 1xfnA12 CYS 69 HA -0.03 0.20 0.34 -0.75 4.58 4.32 1xfnA12 CYS 69 HB2 0.10 0.03 0.11 -0.04 2.97 3.17 1xfnA12 CYS 69 HB3 -0.03 0.08 0.09 -0.04 2.97 3.07 1xfnA12 THR 70 H -0.22 0.12 -0.71 -0.55 8.28 6.91 1xfnA12 THR 70 HA -0.37 0.01 -0.15 -0.75 4.39 3.12 1xfnA12 THR 70 HB 0.28 -0.06 -0.09 -0.04 4.32 4.40 1xfnA12 THR 70 HG23 -0.41 -0.01 -0.11 -0.04 1.22 0.65 1xfnA12 ASP 71 H 0.05 0.17 -0.26 -0.55 8.40 7.82 1xfnA12 ASP 71 HA 0.00 -0.10 0.55 -0.75 4.63 4.33 1xfnA12 ASP 71 HB2 -0.07 0.32 0.26 -0.04 2.71 3.19 1xfnA12 ASP 71 HB3 -0.05 0.11 0.22 -0.04 2.70 2.94 1xfnA12 SER 72 H 0.19 0.09 0.43 -0.55 8.46 8.63 1xfnA12 SER 72 HA 0.06 0.14 0.44 -0.75 4.49 4.37 1xfnA12 SER 72 HB2 0.03 -0.10 0.13 -0.04 3.95 3.97 1xfnA12 SER 72 HB3 0.09 0.36 0.12 -0.04 3.93 4.46 1xfnA12 PRO 73 HA -0.01 0.04 0.41 -0.51 4.44 4.37 1xfnA12 PRO 73 HB2 -0.04 0.05 -0.00 -0.04 2.28 2.24 1xfnA12 PRO 73 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 1xfnA12 PRO 73 HG2 -0.01 0.09 0.08 -0.04 2.03 2.15 1xfnA12 PRO 73 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1xfnA12 PRO 73 HD2 -0.00 0.14 0.22 -0.04 3.68 4.00 1xfnA12 PRO 73 HD3 0.02 0.18 0.19 -0.04 3.65 4.01 1xfnA12 GLU 74 H -0.14 0.12 -0.32 -0.55 8.60 7.71 1xfnA12 GLU 74 HA -0.30 0.11 0.39 -0.75 4.29 3.73 1xfnA12 GLU 74 HB2 -0.83 -0.02 0.05 -0.04 2.09 1.25 1xfnA12 GLU 74 HB3 -1.20 0.04 -0.02 -0.04 1.99 0.77 1xfnA12 GLU 74 HG2 -0.17 0.04 0.02 -0.04 2.34 2.19 1xfnA12 GLU 74 HG3 -0.12 0.01 0.02 -0.04 2.34 2.20 1xfnA12 PHE 75 H -0.25 0.15 -0.11 -0.55 8.34 7.57 1xfnA12 PHE 75 HA -0.38 0.17 0.68 -0.75 4.62 4.34 1xfnA12 PHE 75 HB2 0.19 0.41 0.31 -0.04 3.15 4.02 1xfnA12 PHE 75 HB3 0.22 -0.05 -0.02 -0.04 3.06 3.17 1xfnA12 PHE 75 HD2 -0.09 0.12 -0.11 -0.04 7.28 7.16 1xfnA12 PHE 75 HE2 -0.15 0.02 -0.13 -0.04 7.38 7.08 1xfnA12 PHE 75 HZ -0.04 0.18 0.04 -0.04 7.32 7.45 1xfnA12 TYR 76 H 0.36 0.56 0.35 -0.55 8.29 9.01 1xfnA12 TYR 76 HA -0.19 0.01 0.31 -0.75 4.56 3.93 1xfnA12 TYR 76 HB2 -0.27 0.06 0.09 -0.04 3.06 2.90 1xfnA12 TYR 76 HB3 -0.10 -0.08 0.15 -0.04 2.98 2.90 1xfnA12 TYR 76 HD2 -1.44 -0.03 -0.12 -0.04 7.15 5.51 1xfnA12 TYR 76 HE2 -0.28 0.01 -0.12 -0.04 6.85 6.43 1xfnA12 GLY 77 H 0.04 0.61 -0.20 -0.55 8.43 8.34 1xfnA12 GLY 77 HA2 -0.06 0.04 0.36 -0.51 4.01 3.84 1xfnA12 GLY 77 HA3 -0.04 0.10 0.34 -0.51 4.01 3.90 1xfnA12 LYS 78 H -0.09 0.32 -0.42 -0.55 8.42 7.67 1xfnA12 LYS 78 HA -0.05 0.07 0.58 -0.75 4.32 4.16 1xfnA12 LYS 78 HB2 -0.21 0.14 0.09 -0.04 1.87 1.85 1xfnA12 LYS 78 HB3 -0.01 -0.08 0.03 -0.04 1.79 1.68 1xfnA12 LYS 78 HG2 -0.17 0.21 0.07 -0.04 1.46 1.53 1xfnA12 LYS 78 HG3 -0.20 -0.02 0.06 -0.04 1.46 1.26 1xfnA12 LYS 78 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 1xfnA12 LYS 78 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.50 1xfnA12 LYS 78 HE2 -0.05 0.06 -0.05 -0.04 2.99 2.91 1xfnA12 LYS 78 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1xfnA12 PHE 79 H 0.07 0.48 -0.20 -0.55 8.34 8.13 1xfnA12 PHE 79 HA -0.07 -0.00 0.34 -0.75 4.62 4.14 1xfnA12 PHE 79 HB2 0.10 0.02 -0.03 -0.04 3.15 3.20 1xfnA12 PHE 79 HB3 -0.47 0.17 0.14 -0.04 3.06 2.86 1xfnA12 PHE 79 HD2 -0.22 0.04 -0.17 -0.04 7.28 6.88 1xfnA12 PHE 79 HE2 0.26 0.03 -0.19 -0.04 7.38 7.45 1xfnA12 PHE 79 HZ 0.42 0.13 -0.45 -0.04 7.32 7.38 1xfnA12 LYS 80 H -0.22 0.49 -0.35 -0.55 8.42 7.79 1xfnA12 LYS 80 HA -0.32 0.09 0.62 -0.75 4.32 3.96 1xfnA12 LYS 80 HB2 -0.24 0.10 0.02 -0.04 1.87 1.70 1xfnA12 LYS 80 HB3 -0.17 -0.04 0.06 -0.04 1.79 1.60 1xfnA12 LYS 80 HG2 -1.01 0.12 -0.03 -0.04 1.46 0.50 1xfnA12 LYS 80 HG3 -0.52 -0.02 -0.04 -0.04 1.46 0.83 1xfnA12 LYS 80 HD2 -0.24 -0.02 -0.21 -0.04 1.69 1.18 1xfnA12 LYS 80 HD3 -0.04 0.03 -0.10 -0.04 1.68 1.53 1xfnA12 LYS 80 HE2 -0.07 -0.06 0.01 -0.04 2.99 2.83 1xfnA12 LYS 80 HE3 0.05 0.02 0.02 -0.04 2.99 3.04 1xfnA12 GLU 81 H -0.14 0.13 -0.57 -0.55 8.60 7.47 1xfnA12 GLU 81 HA -0.08 0.06 0.27 -0.75 4.29 3.79 1xfnA12 GLU 81 HB2 -0.06 0.34 0.23 -0.04 2.09 2.56 1xfnA12 GLU 81 HB3 -0.05 0.01 0.16 -0.04 1.99 2.07 1xfnA12 GLU 81 HG2 -0.03 -0.02 -0.13 -0.04 2.34 2.12 1xfnA12 GLU 81 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 1xfnA12 GLY 82 H -0.14 0.35 -0.18 -0.55 8.43 7.92 1xfnA12 GLY 82 HA2 -0.06 0.10 0.42 -0.51 4.01 3.96 1xfnA12 GLY 82 HA3 -0.12 -0.03 0.28 -0.51 4.01 3.62 1xfnA12 VAL 83 H -0.23 0.15 -0.42 -0.55 8.24 7.19 1xfnA12 VAL 83 HA -0.09 0.04 0.17 -0.75 4.13 3.51 1xfnA12 VAL 83 HB -0.13 0.11 0.07 -0.04 2.12 2.12 1xfnA12 VAL 83 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1xfnA12 VAL 83 HG23 -0.36 0.00 0.01 -0.04 0.95 0.56 1xfnA12 ALA 84 H -0.09 0.53 -0.23 -0.55 8.40 8.07 1xfnA12 ALA 84 HA -0.03 0.02 0.26 -0.75 4.34 3.83 1xfnA12 ALA 84 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.38 1xfnA12 SER 85 H -0.05 0.14 -1.07 -0.55 8.46 6.94 1xfnA12 SER 85 HA -0.02 0.12 0.91 -0.75 4.49 4.74 1xfnA12 SER 85 HB2 -0.03 0.02 0.23 -0.04 3.95 4.13 1xfnA12 SER 85 HB3 -0.02 -0.10 0.06 -0.04 3.93 3.82 1xfnA12 GLY 86 H -0.03 0.42 0.08 -0.55 8.43 8.36 1xfnA12 GLY 86 HA2 -0.01 0.11 0.53 -0.51 4.01 4.12 1xfnA12 GLY 86 HA3 -0.01 -0.05 0.34 -0.51 4.01 3.78 1xfnA12 ASN 87 H -0.01 0.14 0.19 -0.55 8.53 8.30 1xfnA12 ASN 87 HA -0.00 0.18 0.93 -0.75 4.76 5.11 1xfnA12 ASN 87 HB2 0.00 -0.00 0.09 -0.04 2.88 2.93 1xfnA12 ASN 87 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 1xfnA12 ASN 87 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 1xfnA12 ASN 87 HD22 0.01 0.03 -0.06 -0.04 7.74 7.67 1xfnA12 LEU 88 H -0.01 0.19 0.07 -0.55 8.37 8.07 1xfnA12 LEU 88 HA -0.11 0.12 0.83 -0.75 4.35 4.44 1xfnA12 LEU 88 HB2 -0.18 0.06 -0.22 -0.04 1.64 1.26 1xfnA12 LEU 88 HB3 -0.10 -0.05 0.12 -0.04 1.64 1.56 1xfnA12 LEU 88 HG -1.08 0.04 -0.11 -0.04 1.64 0.45 1xfnA12 LEU 88 HD13 -0.38 0.01 -0.48 -0.04 0.93 0.04 1xfnA12 LEU 88 HD23 -0.33 -0.03 -0.04 -0.04 0.89 0.44 1xfnA12 ASN 89 H -0.02 0.28 -0.00 -0.55 8.53 8.24 1xfnA12 ASN 89 HA -0.03 0.44 0.59 -0.75 4.76 5.01 1xfnA12 ASN 89 HB2 0.09 0.02 0.15 -0.04 2.88 3.10 1xfnA12 ASN 89 HB3 0.03 0.09 0.22 -0.04 2.79 3.09 1xfnA12 ASN 89 HD21 0.02 -0.06 -0.40 -0.04 7.03 6.55 1xfnA12 ASN 89 HD22 0.03 0.01 -0.09 -0.04 7.74 7.65 1xfnA12 THR 90 H 0.03 0.83 0.38 -0.55 8.28 8.97 1xfnA12 THR 90 HA 0.12 0.12 0.72 -0.75 4.39 4.59 1xfnA12 THR 90 HB 0.31 -0.05 0.07 -0.04 4.32 4.61 1xfnA12 THR 90 HG23 0.31 0.01 -0.03 -0.04 1.22 1.47 1xfnA12 MET 91 H 0.08 0.21 0.17 -0.55 8.47 8.39 1xfnA12 MET 91 HA -0.21 0.36 1.09 -0.75 4.52 5.01 1xfnA12 MET 91 HB2 -0.09 0.02 -0.02 -0.04 2.15 2.02 1xfnA12 MET 91 HB3 -0.06 -0.01 0.02 -0.04 2.03 1.95 1xfnA12 MET 91 HG2 0.00 -0.04 0.12 -0.04 2.63 2.67 1xfnA12 MET 91 HG3 -0.02 0.01 0.10 -0.04 2.56 2.62 1xfnA12 MET 91 HE3 -0.10 0.00 -0.07 -0.04 2.10 1.89 1xfnA12 PHE 92 H -0.56 0.64 0.29 -0.55 8.34 8.16 1xfnA12 PHE 92 HA 0.02 0.18 0.96 -0.75 4.62 5.02 1xfnA12 PHE 92 HB2 0.10 0.06 -0.02 -0.04 3.15 3.24 1xfnA12 PHE 92 HB3 0.12 0.05 -0.11 -0.04 3.06 3.07 1xfnA12 PHE 92 HD2 0.30 -0.04 -0.25 -0.04 7.28 7.25 1xfnA12 PHE 92 HE2 0.23 -0.05 -0.11 -0.04 7.38 7.41 1xfnA12 PHE 92 HZ 0.24 -0.05 -0.12 -0.04 7.32 7.35 1xfnA12 GLU 93 H 0.04 0.19 0.19 -0.55 8.60 8.47 1xfnA12 GLU 93 HA 0.11 0.35 1.20 -0.75 4.29 5.20 1xfnA12 GLU 93 HB2 -0.06 -0.02 0.17 -0.04 2.09 2.13 1xfnA12 GLU 93 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.93 1xfnA12 GLU 93 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.28 1xfnA12 GLU 93 HG3 0.02 0.01 -0.11 -0.04 2.34 2.22 1xfnA12 TYR 94 H 0.17 0.63 0.38 -0.55 8.29 8.91 1xfnA12 TYR 94 HA -0.01 0.15 0.72 -0.75 4.56 4.67 1xfnA12 TYR 94 HB2 0.18 -0.03 -0.11 -0.04 3.06 3.06 1xfnA12 TYR 94 HB3 0.21 0.05 -0.00 -0.04 2.98 3.20 1xfnA12 TYR 94 HD2 -0.07 -0.06 -0.14 -0.04 7.15 6.83 1xfnA12 TYR 94 HE2 -0.49 -0.03 -0.02 -0.04 6.85 6.27 1xfnA12 THR 95 H 0.22 0.17 0.15 -0.55 8.28 8.27 1xfnA12 THR 95 HA 0.00 0.26 1.05 -0.75 4.39 4.95 1xfnA12 THR 95 HB 0.12 -0.01 0.04 -0.04 4.32 4.43 1xfnA12 THR 95 HG23 0.09 0.00 -0.39 -0.04 1.22 0.88 1xfnA12 PHE 96 H 0.12 0.84 0.26 -0.55 8.34 9.01 1xfnA12 PHE 96 HA 0.03 0.11 0.84 -0.75 4.62 4.85 1xfnA12 PHE 96 HB2 0.07 0.04 0.18 -0.04 3.15 3.40 1xfnA12 PHE 96 HB3 0.01 -0.04 0.01 -0.04 3.06 3.00 1xfnA12 PHE 96 HD2 -0.08 -0.00 -0.04 -0.04 7.28 7.11 1xfnA12 PHE 96 HE2 -0.14 -0.04 -0.14 -0.04 7.38 7.03 1xfnA12 PHE 96 HZ 0.17 -0.01 -0.15 -0.04 7.32 7.28 1xfnA12 ASP 97 H 0.20 0.22 -0.06 -0.55 8.40 8.21 1xfnA12 ASP 97 HA 0.13 0.34 0.80 -0.75 4.63 5.15 1xfnA12 ASP 97 HB2 0.11 -0.03 -0.13 -0.04 2.71 2.61 1xfnA12 ASP 97 HB3 0.13 -0.02 0.03 -0.04 2.70 2.80 1xfnA12 TYR 98 H 0.12 0.59 -0.08 -0.55 8.29 8.37 1xfnA12 TYR 98 HA 0.01 0.09 0.34 -0.75 4.56 4.25 1xfnA12 TYR 98 HB2 -0.01 0.19 0.07 -0.04 3.06 3.27 1xfnA12 TYR 98 HB3 -0.04 -0.23 0.05 -0.04 2.98 2.72 1xfnA12 TYR 98 HD2 -0.03 -0.01 0.01 -0.04 7.15 7.07 1xfnA12 TYR 98 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.78 1xfnA12 GLN 99 H 0.22 0.02 0.10 -0.55 8.47 8.27 1xfnA12 GLN 99 HA -0.10 0.24 0.86 -0.75 4.36 4.60 1xfnA12 GLN 99 HB2 0.01 0.07 0.02 -0.04 2.15 2.22 1xfnA12 GLN 99 HB3 0.04 0.03 0.01 -0.04 2.02 2.07 1xfnA12 GLN 99 HG2 0.18 -0.10 0.07 -0.04 2.40 2.51 1xfnA12 GLN 99 HG3 0.04 -0.01 -0.04 -0.04 2.39 2.34 1xfnA12 GLN 99 HE21 0.24 -0.07 -0.09 -0.04 6.97 7.01 1xfnA12 GLN 99 HE22 0.03 0.06 -0.05 -0.04 7.69 7.69 1xfnA12 MET 100 H 0.07 -0.08 0.07 -0.55 8.47 7.97 1xfnA12 MET 100 HA 0.03 0.18 0.82 -0.75 4.52 4.80 1xfnA12 MET 100 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 1xfnA12 MET 100 HB3 0.09 -0.04 0.03 -0.04 2.03 2.07 1xfnA12 MET 100 HG2 0.09 0.43 -0.03 -0.04 2.63 3.08 1xfnA12 MET 100 HG3 0.05 -0.03 0.06 -0.04 2.56 2.60 1xfnA12 MET 100 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.02 1xfnA12 THR 101 H 0.04 0.12 0.07 -0.55 8.28 7.96 1xfnA12 THR 101 HA 0.04 0.12 0.51 -0.75 4.39 4.30 1xfnA12 THR 101 HB 0.04 0.06 0.03 -0.04 4.32 4.41 1xfnA12 THR 101 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 1xfnA12 PRO 102 HA 0.10 0.10 0.14 -0.51 4.44 4.27 1xfnA12 PRO 102 HB2 0.06 0.00 0.18 -0.04 2.28 2.47 1xfnA12 PRO 102 HB3 0.07 0.00 0.02 -0.04 2.02 2.06 1xfnA12 PRO 102 HG2 0.04 0.04 0.07 -0.04 2.03 2.13 1xfnA12 PRO 102 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 1xfnA12 PRO 102 HD2 0.04 0.09 0.12 -0.04 3.68 3.89 1xfnA12 PRO 102 HD3 0.04 0.13 0.20 -0.04 3.65 3.99 1xfnA12 THR 103 H 0.14 0.53 0.39 -0.55 8.28 8.79 1xfnA12 THR 103 HA 0.09 0.15 0.97 -0.75 4.39 4.85 1xfnA12 THR 103 HB 0.19 -0.06 0.18 -0.04 4.32 4.59 1xfnA12 THR 103 HG23 0.13 -0.01 -0.10 -0.04 1.22 1.19 1xfnA12 LYS 104 H 0.08 0.21 0.13 -0.55 8.42 8.28 1xfnA12 LYS 104 HA 0.05 0.23 1.09 -0.75 4.32 4.94 1xfnA12 LYS 104 HB2 0.04 0.06 -0.08 -0.04 1.87 1.84 1xfnA12 LYS 104 HB3 0.05 -0.00 -0.08 -0.04 1.79 1.72 1xfnA12 LYS 104 HG2 0.05 -0.01 0.12 -0.04 1.46 1.58 1xfnA12 LYS 104 HG3 0.05 -0.09 0.06 -0.04 1.46 1.44 1xfnA12 LYS 104 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 1xfnA12 LYS 104 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 1xfnA12 LYS 104 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1xfnA12 LYS 104 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1xfnA12 VAL 105 H 0.05 0.83 0.41 -0.55 8.24 8.98 1xfnA12 VAL 105 HA 0.11 -0.06 1.14 -0.75 4.13 4.56 1xfnA12 VAL 105 HB 0.18 0.06 0.08 -0.04 2.12 2.40 1xfnA12 VAL 105 HG13 0.21 -0.06 -0.39 -0.04 0.97 0.69 1xfnA12 VAL 105 HG23 0.24 0.01 -0.10 -0.04 0.95 1.06 1xfnA12 LYS 106 H 0.08 0.78 0.39 -0.55 8.42 9.11 1xfnA12 LYS 106 HA 0.07 0.31 1.08 -0.75 4.32 5.03 1xfnA12 LYS 106 HB2 0.01 -0.01 0.00 -0.04 1.87 1.83 1xfnA12 LYS 106 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.85 1xfnA12 LYS 106 HG2 -0.04 0.01 -0.33 -0.04 1.46 1.06 1xfnA12 LYS 106 HG3 -0.01 0.01 -0.20 -0.04 1.46 1.21 1xfnA12 LYS 106 HD2 -0.07 -0.03 -0.09 -0.04 1.69 1.46 1xfnA12 LYS 106 HD3 -0.07 0.01 -0.12 -0.04 1.68 1.46 1xfnA12 LYS 106 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1xfnA12 LYS 106 HE3 -0.05 0.00 -0.07 -0.04 2.99 2.84 1xfnA12 VAL 107 H 0.04 0.80 0.35 -0.55 8.24 8.89 1xfnA12 VAL 107 HA 0.08 0.23 0.97 -0.75 4.13 4.66 1xfnA12 VAL 107 HB 0.01 0.01 0.13 -0.04 2.12 2.23 1xfnA12 VAL 107 HG13 0.16 -0.01 -0.28 -0.04 0.97 0.80 1xfnA12 VAL 107 HG23 0.37 -0.01 -0.20 -0.04 0.95 1.07 1xfnA12 HIS 108 H 0.12 0.86 0.40 -0.55 8.41 9.25 1xfnA12 HIS 108 HA -0.19 0.23 1.25 -0.75 4.63 5.17 1xfnA12 HIS 108 HB2 -0.03 -0.02 0.05 -0.04 3.26 3.23 1xfnA12 HIS 108 HB3 0.13 -0.05 0.27 -0.04 3.20 3.50 1xfnA12 HIS 108 HD2 0.06 -0.03 -0.02 -0.04 6.97 6.93 1xfnA12 HIS 108 HE1 0.02 -0.02 -0.12 -0.04 7.75 7.58 1xfnA12 MET 109 H -0.14 0.89 0.39 -0.55 8.47 9.06 1xfnA12 MET 109 HA 0.00 0.10 0.78 -0.75 4.52 4.65 1xfnA12 MET 109 HB2 0.21 -0.02 -0.05 -0.04 2.15 2.24 1xfnA12 MET 109 HB3 0.10 0.01 0.18 -0.04 2.03 2.28 1xfnA12 MET 109 HG2 0.05 0.03 -0.14 -0.04 2.63 2.53 1xfnA12 MET 109 HG3 -0.11 0.00 -0.35 -0.04 2.56 2.06 1xfnA12 MET 109 HE3 0.59 -0.01 -0.13 -0.04 2.10 2.51 1xfnA12 LYS 110 H 0.01 0.27 0.11 -0.55 8.42 8.26 1xfnA12 LYS 110 HA -0.05 0.22 0.80 -0.75 4.32 4.53 1xfnA12 LYS 110 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1xfnA12 LYS 110 HB3 -0.43 -0.00 -0.20 -0.04 1.79 1.12 1xfnA12 LYS 110 HG2 0.05 0.31 0.11 -0.04 1.46 1.90 1xfnA12 LYS 110 HG3 0.22 -0.11 -0.12 -0.04 1.46 1.41 1xfnA12 LYS 110 HD2 0.13 0.03 -0.02 -0.04 1.69 1.78 1xfnA12 LYS 110 HD3 0.09 -0.02 -0.04 -0.04 1.68 1.66 1xfnA12 LYS 110 HE2 0.54 0.01 -0.00 -0.04 2.99 3.50 1xfnA12 LYS 110 HE3 0.29 -0.04 -0.03 -0.04 2.99 3.18 1xfnA12 LYS 111 H 0.06 0.52 0.38 -0.55 8.42 8.83 1xfnA12 LYS 111 HA 0.38 0.06 0.69 -0.75 4.32 4.69 1xfnA12 LYS 111 HB2 0.08 -0.01 0.24 -0.04 1.87 2.14 1xfnA12 LYS 111 HB3 0.10 -0.02 0.18 -0.04 1.79 2.00 1xfnA12 LYS 111 HG2 0.13 0.08 0.04 -0.04 1.46 1.67 1xfnA12 LYS 111 HG3 0.44 -0.02 0.03 -0.04 1.46 1.86 1xfnA12 LYS 111 HD2 0.08 -0.06 0.03 -0.04 1.69 1.69 1xfnA12 LYS 111 HD3 0.07 -0.00 0.03 -0.04 1.68 1.74 1xfnA12 LYS 111 HE2 0.20 -0.04 -0.02 -0.04 2.99 3.09 1xfnA12 LYS 111 HE3 0.07 0.08 -0.00 -0.04 2.99 3.09 1xfnA12 ALA 112 H 0.11 0.60 0.47 -0.55 8.40 9.03 1xfnA12 ALA 112 HA 0.14 0.11 0.62 -0.75 4.34 4.45 1xfnA12 ALA 112 HB3 0.39 -0.00 0.02 -0.04 1.41 1.78 1xfnA12 LEU 113 H 0.15 0.13 0.15 -0.55 8.37 8.26 1xfnA12 LEU 113 HA 0.02 0.16 0.93 -0.75 4.35 4.70 1xfnA12 LEU 113 HB2 0.04 -0.17 0.22 -0.04 1.64 1.69 1xfnA12 LEU 113 HB3 0.05 0.08 0.03 -0.04 1.64 1.76 1xfnA12 LEU 113 HG 0.10 0.04 -0.09 -0.04 1.64 1.64 1xfnA12 LEU 113 HD13 0.04 0.00 0.02 -0.04 0.93 0.96 1xfnA12 LEU 113 HD23 0.07 0.00 0.05 -0.04 0.89 0.97 1xfnA12 SER 114 H 0.03 0.12 0.16 -0.55 8.46 8.22 1xfnA12 SER 114 HA 0.03 0.03 0.40 -0.75 4.49 4.19 1xfnA12 SER 114 HB2 0.14 0.25 0.38 -0.04 3.95 4.69 1xfnA12 SER 114 HB3 0.08 0.02 0.13 -0.04 3.93 4.13 1xfnA12 GLY 115 H -0.01 0.10 0.10 -0.55 8.43 8.07 1xfnA12 GLY 115 HA2 -0.04 0.04 0.30 -0.51 4.01 3.79 1xfnA12 GLY 115 HA3 -0.07 0.24 0.75 -0.51 4.01 4.42 1xfnA12 ASP 116 H -0.05 -0.12 -0.37 -0.55 8.40 7.31 1xfnA12 ASP 116 HA -0.09 0.11 0.38 -0.75 4.63 4.27 1xfnA12 ASP 116 HB2 -0.07 0.14 0.06 -0.04 2.71 2.80 1xfnA12 ASP 116 HB3 -0.08 0.03 0.13 -0.04 2.70 2.74 1xfnA12 SER 117 H -0.21 0.33 -0.01 -0.55 8.46 8.02 1xfnA12 SER 117 HA -0.69 -0.02 0.64 -0.75 4.49 3.67 1xfnA12 SER 117 HB2 -0.36 0.08 -0.30 -0.04 3.95 3.32 1xfnA12 SER 117 HB3 -0.27 0.01 -0.31 -0.04 3.93 3.32 1xfnA12 TYR 118 H -0.38 0.87 0.35 -0.55 8.29 8.59 1xfnA12 TYR 118 HA -0.06 0.13 1.20 -0.75 4.56 5.08 1xfnA12 TYR 118 HB2 0.00 -0.10 -0.03 -0.04 3.06 2.89 1xfnA12 TYR 118 HB3 -0.05 0.08 -0.13 -0.04 2.98 2.84 1xfnA12 TYR 118 HD2 -0.04 -0.02 -0.17 -0.04 7.15 6.89 1xfnA12 TYR 118 HE2 -0.30 0.01 -0.24 -0.04 6.85 6.29 1xfnA12 TRP 119 H 0.26 0.81 0.34 -0.55 7.97 8.82 1xfnA12 TRP 119 HA -0.17 0.19 1.12 -0.75 4.62 5.01 1xfnA12 TRP 119 HB2 0.11 0.02 0.15 -0.04 3.23 3.48 1xfnA12 TRP 119 HB3 0.04 -0.01 0.04 -0.04 3.23 3.26 1xfnA12 TRP 119 HD1 0.06 -0.02 -0.09 -0.04 7.22 7.14 1xfnA12 TRP 119 HE1 0.03 0.04 -0.04 -0.04 10.20 10.20 1xfnA12 TRP 119 HE3 -0.70 0.08 -0.11 -0.04 7.59 6.81 1xfnA12 TRP 119 HZ2 0.02 0.00 -0.02 -0.04 7.44 7.41 1xfnA12 TRP 119 HZ3 -0.13 0.02 -0.25 -0.04 7.13 6.73 1xfnA12 TRP 119 HH2 0.01 -0.02 -0.05 -0.04 7.19 7.09 1xfnA12 VAL 120 H -0.13 0.55 0.30 -0.55 8.24 8.41 1xfnA12 VAL 120 HA 0.03 0.49 1.10 -0.75 4.13 5.00 1xfnA12 VAL 120 HB -0.10 -0.05 0.13 -0.04 2.12 2.06 1xfnA12 VAL 120 HG13 0.00 -0.03 -0.22 -0.04 0.97 0.69 1xfnA12 VAL 120 HG23 0.15 -0.02 -0.17 -0.04 0.95 0.87 1xfnA12 PHE 121 H 0.21 0.63 0.35 -0.55 8.34 8.98 1xfnA12 PHE 121 HA 0.09 0.18 1.11 -0.75 4.62 5.25 1xfnA12 PHE 121 HB2 0.10 -0.01 0.18 -0.04 3.15 3.38 1xfnA12 PHE 121 HB3 0.04 0.05 0.07 -0.04 3.06 3.18 1xfnA12 PHE 121 HD2 0.09 0.09 0.00 -0.04 7.28 7.42 1xfnA12 PHE 121 HE2 -0.05 -0.00 -0.04 -0.04 7.38 7.25 1xfnA12 PHE 121 HZ -0.73 -0.01 -0.05 -0.04 7.32 6.49 1xfnA12 VAL 122 H 0.18 0.75 0.43 -0.55 8.24 9.06 1xfnA12 VAL 122 HA 0.14 0.27 1.01 -0.75 4.13 4.80 1xfnA12 VAL 122 HB 0.15 -0.14 0.16 -0.04 2.12 2.25 1xfnA12 VAL 122 HG13 0.26 0.00 -0.14 -0.04 0.97 1.05 1xfnA12 VAL 122 HG23 0.11 0.02 -0.21 -0.04 0.95 0.84 1xfnA12 LYS 123 H 0.07 0.50 0.29 -0.55 8.42 8.73 1xfnA12 LYS 123 HA 0.04 0.05 0.61 -0.75 4.32 4.27 1xfnA12 LYS 123 HB2 -0.48 0.02 0.05 -0.04 1.87 1.41 1xfnA12 LYS 123 HB3 -0.51 0.08 -0.01 -0.04 1.79 1.30 1xfnA12 LYS 123 HG2 -0.09 0.19 0.06 -0.04 1.46 1.57 1xfnA12 LYS 123 HG3 -0.06 -0.16 -0.01 -0.04 1.46 1.19 1xfnA12 LYS 123 HD2 -0.10 -0.00 -0.07 -0.04 1.69 1.47 1xfnA12 LYS 123 HD3 -0.16 0.02 -0.10 -0.04 1.68 1.40 1xfnA12 LYS 123 HE2 -0.38 -0.01 -0.05 -0.04 2.99 2.51 1xfnA12 LYS 123 HE3 -0.18 0.02 -0.08 -0.04 2.99 2.71 1xfnA12 ARG 124 H 0.43 0.16 0.13 -0.55 8.46 8.62 1xfnA12 ARG 124 HA 0.15 0.09 0.59 -0.75 4.34 4.42 1xfnA12 ARG 124 HB2 0.25 -0.06 0.13 -0.04 1.90 2.18 1xfnA12 ARG 124 HB3 0.19 0.04 0.17 -0.04 1.80 2.16 1xfnA12 ARG 124 HG2 0.14 -0.01 -0.02 -0.04 1.67 1.73 1xfnA12 ARG 124 HG3 0.11 0.01 0.01 -0.04 1.67 1.75 1xfnA12 ARG 124 HD2 0.09 -0.01 -0.12 -0.04 3.22 3.14 1xfnA12 ARG 124 HD3 0.10 0.10 -0.02 -0.04 3.22 3.35 1xfnA12 VAL 125 H 0.08 0.31 0.33 -0.55 8.24 8.41 1xfnA12 VAL 125 HA 0.05 0.25 0.78 -0.75 4.13 4.45 1xfnA12 VAL 125 HB 0.02 0.03 0.02 -0.04 2.12 2.15 1xfnA12 VAL 125 HG13 0.01 -0.00 -0.27 -0.04 0.97 0.66 1xfnA12 VAL 125 HG23 0.04 -0.02 -0.09 -0.04 0.95 0.84