============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 18 0.840 -17.670 50.040 31.344 -99.200 -91.000 PHE 29 1.000 -27.439 52.421 22.133 -99.200 -91.000 TYR 41 0.840 -13.648 48.354 12.226 -99.200 -91.000 TYR 42 0.840 -9.911 45.816 18.764 -99.200 -91.000 TYR 45 0.840 -22.573 42.716 14.069 -99.200 -91.000 TYR 64 0.840 -9.770 57.889 21.345 -99.200 -91.000 TYR 67 0.840 -17.350 56.672 18.479 -99.200 -91.000 PHE 68 1.000 -21.510 50.786 23.569 -99.200 -91.000 PHE 69 1.000 -21.512 52.680 14.950 -99.200 -91.000 TYR 78 0.840 -24.298 54.468 26.262 -99.200 -91.000 TYR 89 0.840 -0.765 54.102 11.751 -99.200 -91.000 TYR 91 0.840 4.633 56.005 16.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xeeA8 ASN 31 HA 0.00 -0.01 0.17 -0.75 4.76 4.17 1xeeA8 ASN 31 HB2 0.00 -0.05 0.03 -0.04 2.88 2.82 1xeeA8 ASN 31 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 1xeeA8 ASN 31 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1xeeA8 ASN 31 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 1xeeA8 SER 32 H 0.00 0.13 0.01 -0.55 8.46 8.05 1xeeA8 SER 32 HA 0.00 0.06 0.51 -0.75 4.49 4.31 1xeeA8 SER 32 HB2 0.00 -0.01 0.15 -0.04 3.95 4.06 1xeeA8 SER 32 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 1xeeA8 GLY 33 H -0.00 0.17 0.17 -0.55 8.43 8.22 1xeeA8 GLY 33 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.84 1xeeA8 GLY 33 HA3 -0.00 -0.01 0.54 -0.51 4.01 4.03 1xeeA8 LEU 34 H -0.00 0.13 0.16 -0.55 8.37 8.11 1xeeA8 LEU 34 HA -0.01 -0.00 0.28 -0.75 4.35 3.87 1xeeA8 LEU 34 HB2 -0.00 0.23 0.29 -0.04 1.64 2.11 1xeeA8 LEU 34 HB3 -0.01 -0.09 0.15 -0.04 1.64 1.65 1xeeA8 LEU 34 HG -0.00 -0.05 0.07 -0.04 1.64 1.62 1xeeA8 LEU 34 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 1xeeA8 LEU 34 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 1xeeA8 PRO 35 HA -0.01 0.19 0.29 -0.51 4.44 4.39 1xeeA8 PRO 35 HB2 -0.01 -0.00 0.17 -0.04 2.28 2.39 1xeeA8 PRO 35 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 1xeeA8 PRO 35 HG2 -0.01 0.03 -0.06 -0.04 2.03 1.95 1xeeA8 PRO 35 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 1xeeA8 PRO 35 HD2 -0.01 0.11 0.05 -0.04 3.68 3.78 1xeeA8 PRO 35 HD3 -0.01 0.05 0.11 -0.04 3.65 3.76 1xeeA8 THR 36 H -0.02 0.28 -0.75 -0.55 8.28 7.24 1xeeA8 THR 36 HA -0.04 -0.00 0.52 -0.75 4.39 4.12 1xeeA8 THR 36 HB -0.02 0.05 0.10 -0.04 4.32 4.40 1xeeA8 THR 36 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 1xeeA8 THR 37 H -0.04 0.19 0.17 -0.55 8.28 8.05 1xeeA8 THR 37 HA -0.06 0.17 0.09 -0.75 4.39 3.85 1xeeA8 THR 37 HB -0.03 0.12 -0.19 -0.04 4.32 4.18 1xeeA8 THR 37 HG23 -0.02 0.01 -0.38 -0.04 1.22 0.79 1xeeA8 LEU 38 H -0.08 0.77 0.22 -0.55 8.37 8.73 1xeeA8 LEU 38 HA -0.17 -0.02 0.32 -0.75 4.35 3.72 1xeeA8 LEU 38 HB2 -0.12 0.06 0.11 -0.04 1.64 1.64 1xeeA8 LEU 38 HB3 -0.04 0.22 0.16 -0.04 1.64 1.93 1xeeA8 LEU 38 HG -0.05 -0.07 -0.25 -0.04 1.64 1.23 1xeeA8 LEU 38 HD13 -0.24 -0.02 -0.03 -0.04 0.93 0.60 1xeeA8 LEU 38 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 1xeeA8 GLY 39 H -0.04 0.53 0.03 -0.55 8.43 8.40 1xeeA8 GLY 39 HA2 -0.03 -0.00 0.43 -0.51 4.01 3.89 1xeeA8 GLY 39 HA3 -0.03 0.10 0.37 -0.51 4.01 3.94 1xeeA8 LYS 40 H -0.05 0.22 -0.19 -0.55 8.42 7.84 1xeeA8 LYS 40 HA -0.05 0.04 0.23 -0.75 4.32 3.78 1xeeA8 LYS 40 HB2 -0.05 -0.06 0.17 -0.04 1.87 1.89 1xeeA8 LYS 40 HB3 -0.05 -0.00 0.04 -0.04 1.79 1.73 1xeeA8 LYS 40 HG2 -0.03 -0.09 0.09 -0.04 1.46 1.39 1xeeA8 LYS 40 HG3 -0.03 0.41 0.19 -0.04 1.46 1.99 1xeeA8 LYS 40 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1xeeA8 LYS 40 HD3 -0.03 -0.04 -0.11 -0.04 1.68 1.45 1xeeA8 LYS 40 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1xeeA8 LYS 40 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.83 1xeeA8 LEU 41 H -0.08 0.72 -0.03 -0.55 8.37 8.43 1xeeA8 LEU 41 HA -0.10 0.02 0.49 -0.75 4.35 4.01 1xeeA8 LEU 41 HB2 -0.11 0.07 -0.03 -0.04 1.64 1.53 1xeeA8 LEU 41 HB3 -0.13 0.09 0.08 -0.04 1.64 1.64 1xeeA8 LEU 41 HG -0.10 -0.02 -0.25 -0.04 1.64 1.23 1xeeA8 LEU 41 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.81 1xeeA8 LEU 41 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 1xeeA8 ASP 42 H -0.08 0.80 -0.02 -0.55 8.40 8.55 1xeeA8 ASP 42 HA -0.05 -0.03 0.46 -0.75 4.63 4.26 1xeeA8 ASP 42 HB2 -0.05 0.03 0.09 -0.04 2.71 2.74 1xeeA8 ASP 42 HB3 -0.04 0.20 0.17 -0.04 2.70 2.98 1xeeA8 GLU 43 H -0.06 0.59 -0.10 -0.55 8.60 8.48 1xeeA8 GLU 43 HA -0.06 -0.01 0.44 -0.75 4.29 3.91 1xeeA8 GLU 43 HB2 -0.05 0.02 0.11 -0.04 2.09 2.13 1xeeA8 GLU 43 HB3 -0.07 0.20 0.19 -0.04 1.99 2.27 1xeeA8 GLU 43 HG2 -0.08 0.01 -0.21 -0.04 2.34 2.02 1xeeA8 GLU 43 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.23 1xeeA8 ARG 44 H -0.14 0.54 -0.18 -0.55 8.46 8.12 1xeeA8 ARG 44 HA -0.36 -0.02 0.33 -0.75 4.34 3.54 1xeeA8 ARG 44 HB2 -0.20 0.15 0.32 -0.04 1.90 2.14 1xeeA8 ARG 44 HB3 -0.46 -0.05 0.06 -0.04 1.80 1.32 1xeeA8 ARG 44 HG2 -0.12 0.28 0.03 -0.04 1.67 1.82 1xeeA8 ARG 44 HG3 -0.11 -0.06 -0.01 -0.04 1.67 1.44 1xeeA8 ARG 44 HD2 -0.16 -0.04 -0.06 -0.04 3.22 2.92 1xeeA8 ARG 44 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.04 1xeeA8 LEU 45 H -0.17 0.72 -0.08 -0.55 8.37 8.29 1xeeA8 LEU 45 HA 0.09 -0.03 0.26 -0.75 4.35 3.91 1xeeA8 LEU 45 HB2 -0.02 0.14 0.24 -0.04 1.64 1.96 1xeeA8 LEU 45 HB3 0.16 -0.07 -0.00 -0.04 1.64 1.69 1xeeA8 LEU 45 HG -0.05 0.21 -0.03 -0.04 1.64 1.73 1xeeA8 LEU 45 HD13 -0.10 -0.04 -0.18 -0.04 0.93 0.57 1xeeA8 LEU 45 HD23 0.20 -0.03 -0.10 -0.04 0.89 0.92 1xeeA8 ARG 46 H -0.04 0.71 -0.02 -0.55 8.46 8.56 1xeeA8 ARG 46 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 1xeeA8 ARG 46 HB2 -0.04 0.13 0.14 -0.04 1.90 2.09 1xeeA8 ARG 46 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 1xeeA8 ARG 46 HG2 0.04 -0.08 0.00 -0.04 1.67 1.59 1xeeA8 ARG 46 HG3 0.00 0.23 0.03 -0.04 1.67 1.89 1xeeA8 ARG 46 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1xeeA8 ARG 46 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 1xeeA8 ASN 47 H -0.10 0.62 -0.09 -0.55 8.53 8.41 1xeeA8 ASN 47 HA -0.03 -0.02 0.59 -0.75 4.76 4.55 1xeeA8 ASN 47 HB2 -0.17 0.23 0.17 -0.04 2.88 3.07 1xeeA8 ASN 47 HB3 -0.08 -0.05 -0.09 -0.04 2.79 2.53 1xeeA8 ASN 47 HD21 -0.08 0.53 0.05 -0.04 7.03 7.49 1xeeA8 ASN 47 HD22 -0.04 -0.10 -0.02 -0.04 7.74 7.54 1xeeA8 TYR 48 H -0.17 0.78 0.00 -0.55 8.29 8.36 1xeeA8 TYR 48 HA -0.02 -0.01 0.54 -0.75 4.56 4.33 1xeeA8 TYR 48 HB2 -0.01 0.22 0.16 -0.04 3.06 3.39 1xeeA8 TYR 48 HB3 0.00 -0.08 -0.03 -0.04 2.98 2.84 1xeeA8 TYR 48 HD2 0.03 -0.05 -0.03 -0.04 7.15 7.06 1xeeA8 TYR 48 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1xeeA8 LEU 49 H -0.03 0.43 -0.23 -0.55 8.37 8.00 1xeeA8 LEU 49 HA -0.24 -0.06 0.38 -0.75 4.35 3.68 1xeeA8 LEU 49 HB2 -0.12 0.27 0.25 -0.04 1.64 2.00 1xeeA8 LEU 49 HB3 -0.24 -0.09 0.14 -0.04 1.64 1.42 1xeeA8 LEU 49 HG -0.32 0.26 0.09 -0.04 1.64 1.62 1xeeA8 LEU 49 HD13 -0.19 -0.03 -0.01 -0.04 0.93 0.66 1xeeA8 LEU 49 HD23 -1.47 -0.04 -0.01 -0.04 0.89 -0.67 1xeeA8 LYS 50 H -0.02 0.35 -0.19 -0.55 8.42 8.00 1xeeA8 LYS 50 HA -0.02 0.07 0.03 -0.75 4.32 3.65 1xeeA8 LYS 50 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 1xeeA8 LYS 50 HB3 -0.00 -0.05 -0.06 -0.04 1.79 1.63 1xeeA8 LYS 50 HG2 -0.02 0.25 0.10 -0.04 1.46 1.75 1xeeA8 LYS 50 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1xeeA8 LYS 50 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 1xeeA8 LYS 50 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1xeeA8 LYS 50 HE2 -0.00 0.02 0.00 -0.04 2.99 2.96 1xeeA8 LYS 50 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1xeeA8 LYS 51 H 0.03 0.53 -0.04 -0.55 8.42 8.38 1xeeA8 LYS 51 HA 0.02 -0.02 0.56 -0.75 4.32 4.12 1xeeA8 LYS 51 HB2 0.06 0.43 0.14 -0.04 1.87 2.46 1xeeA8 LYS 51 HB3 0.04 -0.10 0.07 -0.04 1.79 1.76 1xeeA8 LYS 51 HG2 0.05 -0.09 0.08 -0.04 1.46 1.46 1xeeA8 LYS 51 HG3 0.07 0.29 0.09 -0.04 1.46 1.87 1xeeA8 LYS 51 HD2 0.21 -0.06 -0.07 -0.04 1.69 1.72 1xeeA8 LYS 51 HD3 0.22 0.01 0.11 -0.04 1.68 1.98 1xeeA8 LYS 51 HE2 0.06 -0.03 0.02 -0.04 2.99 2.99 1xeeA8 LYS 51 HE3 0.08 -0.04 0.01 -0.04 2.99 3.00 1xeeA8 GLY 52 H 0.01 0.24 -0.41 -0.55 8.43 7.73 1xeeA8 GLY 52 HA2 0.02 0.08 0.63 -0.51 4.01 4.22 1xeeA8 GLY 52 HA3 0.02 -0.02 0.04 -0.51 4.01 3.55 1xeeA8 THR 53 H 0.01 0.48 0.24 -0.55 8.28 8.47 1xeeA8 THR 53 HA 0.06 -0.01 0.72 -0.75 4.39 4.40 1xeeA8 THR 53 HB -0.12 0.08 0.30 -0.04 4.32 4.54 1xeeA8 THR 53 HG23 0.08 -0.08 -0.06 -0.04 1.22 1.12 1xeeA8 LYS 54 H 0.03 0.27 0.26 -0.55 8.42 8.42 1xeeA8 LYS 54 HA 0.01 0.22 0.77 -0.75 4.32 4.56 1xeeA8 LYS 54 HB2 0.01 -0.00 0.17 -0.04 1.87 2.00 1xeeA8 LYS 54 HB3 0.01 -0.01 0.16 -0.04 1.79 1.90 1xeeA8 LYS 54 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1xeeA8 LYS 54 HG3 0.01 0.05 0.01 -0.04 1.46 1.48 1xeeA8 LYS 54 HD2 0.02 0.09 0.04 -0.04 1.69 1.80 1xeeA8 LYS 54 HD3 0.01 -0.06 0.10 -0.04 1.68 1.69 1xeeA8 LYS 54 HE2 0.01 -0.07 0.01 -0.04 2.99 2.89 1xeeA8 LYS 54 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 1xeeA8 ASN 55 H 0.05 0.18 -0.13 -0.55 8.53 8.07 1xeeA8 ASN 55 HA -0.03 0.13 0.18 -0.75 4.76 4.30 1xeeA8 ASN 55 HB2 0.03 0.00 0.06 -0.04 2.88 2.93 1xeeA8 ASN 55 HB3 -0.10 0.01 0.13 -0.04 2.79 2.80 1xeeA8 ASN 55 HD21 -0.07 -0.02 0.02 -0.04 7.03 6.93 1xeeA8 ASN 55 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 1xeeA8 SER 56 H 0.04 0.25 -0.81 -0.55 8.46 7.39 1xeeA8 SER 56 HA 0.42 0.03 0.47 -0.75 4.49 4.65 1xeeA8 SER 56 HB2 0.02 0.08 -0.02 -0.04 3.95 3.98 1xeeA8 SER 56 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1xeeA8 ALA 57 H 0.01 0.14 -0.34 -0.55 8.40 7.66 1xeeA8 ALA 57 HA 0.04 0.16 0.28 -0.75 4.34 4.07 1xeeA8 ALA 57 HB3 0.00 0.01 0.05 -0.04 1.41 1.42 1xeeA8 GLN 58 H -0.13 0.43 -0.51 -0.55 8.47 7.71 1xeeA8 GLN 58 HA -0.10 0.09 0.59 -0.75 4.36 4.19 1xeeA8 GLN 58 HB2 -0.50 0.25 0.11 -0.04 2.15 1.97 1xeeA8 GLN 58 HB3 -0.34 -0.08 0.08 -0.04 2.02 1.64 1xeeA8 GLN 58 HG2 -0.11 -0.07 -0.03 -0.04 2.40 2.14 1xeeA8 GLN 58 HG3 -0.15 -0.02 0.04 -0.04 2.39 2.21 1xeeA8 GLN 58 HE21 -0.12 -0.03 0.11 -0.04 6.97 6.89 1xeeA8 GLN 58 HE22 -0.05 0.01 0.05 -0.04 7.69 7.65 1xeeA8 PHE 59 H 0.03 0.42 -0.31 -0.55 8.34 7.93 1xeeA8 PHE 59 HA 0.10 0.04 0.73 -0.75 4.62 4.74 1xeeA8 PHE 59 HB2 0.03 0.16 0.15 -0.04 3.15 3.45 1xeeA8 PHE 59 HB3 0.16 -0.06 -0.03 -0.04 3.06 3.09 1xeeA8 PHE 59 HD2 -0.01 -0.02 -0.28 -0.04 7.28 6.94 1xeeA8 PHE 59 HE2 -0.02 -0.09 -0.22 -0.04 7.38 7.01 1xeeA8 PHE 59 HZ 0.17 0.11 -0.09 -0.04 7.32 7.47 1xeeA8 GLU 60 H 0.26 0.43 0.29 -0.55 8.60 9.04 1xeeA8 GLU 60 HA 0.18 0.22 0.78 -0.75 4.29 4.71 1xeeA8 GLU 60 HB2 0.13 0.04 0.14 -0.04 2.09 2.36 1xeeA8 GLU 60 HB3 0.16 0.01 0.12 -0.04 1.99 2.24 1xeeA8 GLU 60 HG2 0.22 0.02 -0.09 -0.04 2.34 2.45 1xeeA8 GLU 60 HG3 0.30 -0.09 -0.02 -0.04 2.34 2.49 1xeeA8 LYS 61 H 0.26 0.45 0.30 -0.55 8.42 8.87 1xeeA8 LYS 61 HA -0.03 0.12 0.96 -0.75 4.32 4.62 1xeeA8 LYS 61 HB2 -0.45 0.03 -0.08 -0.04 1.87 1.33 1xeeA8 LYS 61 HB3 -0.02 -0.03 -0.30 -0.04 1.79 1.40 1xeeA8 LYS 61 HG2 0.09 0.01 -0.01 -0.04 1.46 1.51 1xeeA8 LYS 61 HG3 0.03 -0.01 -0.24 -0.04 1.46 1.19 1xeeA8 LYS 61 HD2 -0.37 0.04 -0.08 -0.04 1.69 1.23 1xeeA8 LYS 61 HD3 -0.34 -0.00 -0.13 -0.04 1.68 1.17 1xeeA8 LYS 61 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 1xeeA8 LYS 61 HE3 0.11 -0.02 -0.10 -0.04 2.99 2.94 1xeeA8 MET 62 H -0.14 0.78 0.45 -0.55 8.47 9.02 1xeeA8 MET 62 HA -0.02 0.31 1.36 -0.75 4.52 5.42 1xeeA8 MET 62 HB2 -0.65 -0.03 -0.23 -0.04 2.15 1.21 1xeeA8 MET 62 HB3 -0.43 -0.02 -0.12 -0.04 2.03 1.41 1xeeA8 MET 62 HG2 -0.09 0.11 -0.00 -0.04 2.63 2.60 1xeeA8 MET 62 HG3 -0.19 -0.07 -0.21 -0.04 2.56 2.06 1xeeA8 MET 62 HE3 -0.03 0.00 -0.09 -0.04 2.10 1.94 1xeeA8 VAL 63 H -0.04 0.62 0.37 -0.55 8.24 8.64 1xeeA8 VAL 63 HA -0.17 0.32 0.92 -0.75 4.13 4.45 1xeeA8 VAL 63 HB 0.33 -0.04 0.09 -0.04 2.12 2.46 1xeeA8 VAL 63 HG13 -0.16 0.01 -0.24 -0.04 0.97 0.53 1xeeA8 VAL 63 HG23 -0.14 -0.01 -0.16 -0.04 0.95 0.60 1xeeA8 ILE 64 H -0.08 0.82 0.44 -0.55 8.25 8.88 1xeeA8 ILE 64 HA -0.04 0.11 0.59 -0.75 4.18 4.08 1xeeA8 ILE 64 HB 0.19 -0.07 0.10 -0.04 1.89 2.06 1xeeA8 ILE 64 HG12 -0.14 0.00 -0.20 -0.04 1.49 1.12 1xeeA8 ILE 64 HG13 -0.10 0.05 -0.09 -0.04 1.21 1.03 1xeeA8 ILE 64 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.63 1xeeA8 ILE 64 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.57 1xeeA8 LEU 65 H 0.05 0.60 0.44 -0.55 8.37 8.92 1xeeA8 LEU 65 HA 0.14 0.48 1.07 -0.75 4.35 5.29 1xeeA8 LEU 65 HB2 0.21 -0.06 0.17 -0.04 1.64 1.91 1xeeA8 LEU 65 HB3 0.20 0.01 -0.02 -0.04 1.64 1.80 1xeeA8 LEU 65 HG 0.26 -0.04 -0.02 -0.04 1.64 1.80 1xeeA8 LEU 65 HD13 0.19 0.04 -0.05 -0.04 0.93 1.07 1xeeA8 LEU 65 HD23 0.26 -0.05 -0.16 -0.04 0.89 0.90 1xeeA8 THR 66 H 0.12 0.56 0.31 -0.55 8.28 8.72 1xeeA8 THR 66 HA 0.13 0.08 0.73 -0.75 4.39 4.58 1xeeA8 THR 66 HB 0.10 -0.11 -0.23 -0.04 4.32 4.05 1xeeA8 THR 66 HG23 0.14 -0.01 -0.58 -0.04 1.22 0.73 1xeeA8 GLU 67 H 0.02 -0.02 0.15 -0.55 8.60 8.20 1xeeA8 GLU 67 HA -0.10 0.36 0.62 -0.75 4.29 4.41 1xeeA8 GLU 67 HB2 -0.02 -0.03 0.23 -0.04 2.09 2.23 1xeeA8 GLU 67 HB3 -0.07 0.01 0.25 -0.04 1.99 2.13 1xeeA8 GLU 67 HG2 -0.05 0.03 0.16 -0.04 2.34 2.44 1xeeA8 GLU 67 HG3 -0.10 0.14 0.25 -0.04 2.34 2.58 1xeeA8 ASN 68 H -0.16 0.67 -0.34 -0.55 8.53 8.16 1xeeA8 ASN 68 HA -0.10 -0.11 0.22 -0.75 4.76 4.01 1xeeA8 ASN 68 HB2 -0.02 0.32 -0.61 -0.04 2.88 2.53 1xeeA8 ASN 68 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 1xeeA8 ASN 68 HD21 -0.01 0.41 -0.02 -0.04 7.03 7.38 1xeeA8 ASN 68 HD22 -0.04 0.00 0.02 -0.04 7.74 7.68 1xeeA8 LYS 69 H -0.06 0.30 0.29 -0.55 8.42 8.40 1xeeA8 LYS 69 HA -0.13 0.17 0.65 -0.75 4.32 4.25 1xeeA8 LYS 69 HB2 -0.01 0.00 -0.42 -0.04 1.87 1.39 1xeeA8 LYS 69 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.69 1xeeA8 LYS 69 HG2 -0.06 -0.02 0.14 -0.04 1.46 1.48 1xeeA8 LYS 69 HG3 -0.06 0.05 0.05 -0.04 1.46 1.46 1xeeA8 LYS 69 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1xeeA8 LYS 69 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.66 1xeeA8 LYS 69 HE2 -0.03 -0.00 0.07 -0.04 2.99 2.98 1xeeA8 LYS 69 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1xeeA8 GLY 70 H -0.04 0.49 -0.01 -0.55 8.43 8.32 1xeeA8 GLY 70 HA2 -0.30 0.05 0.77 -0.51 4.01 4.01 1xeeA8 GLY 70 HA3 0.02 -0.05 0.31 -0.51 4.01 3.78 1xeeA8 TYR 71 H -0.35 0.30 0.13 -0.55 8.29 7.82 1xeeA8 TYR 71 HA -0.17 0.27 0.91 -0.75 4.56 4.82 1xeeA8 TYR 71 HB2 -0.12 0.02 -0.05 -0.04 3.06 2.86 1xeeA8 TYR 71 HB3 -0.18 0.00 0.18 -0.04 2.98 2.94 1xeeA8 TYR 71 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.02 1xeeA8 TYR 71 HE2 -0.04 -0.02 -0.07 -0.04 6.85 6.68 1xeeA8 TYR 72 H -0.15 0.62 0.19 -0.55 8.29 8.39 1xeeA8 TYR 72 HA -0.15 0.11 0.75 -0.75 4.56 4.52 1xeeA8 TYR 72 HB2 -0.13 -0.09 0.19 -0.04 3.06 2.98 1xeeA8 TYR 72 HB3 -0.09 0.03 0.05 -0.04 2.98 2.93 1xeeA8 TYR 72 HD2 -0.04 0.09 -0.13 -0.04 7.15 7.03 1xeeA8 TYR 72 HE2 -0.00 0.02 -0.17 -0.04 6.85 6.66 1xeeA8 THR 73 H -0.17 0.20 0.07 -0.55 8.28 7.83 1xeeA8 THR 73 HA -0.27 0.30 0.92 -0.75 4.39 4.59 1xeeA8 THR 73 HB -0.13 -0.02 0.12 -0.04 4.32 4.25 1xeeA8 THR 73 HG23 -0.39 -0.01 -0.13 -0.04 1.22 0.65 1xeeA8 VAL 74 H -0.20 0.81 0.29 -0.55 8.24 8.58 1xeeA8 VAL 74 HA -0.02 0.11 0.65 -0.75 4.13 4.12 1xeeA8 VAL 74 HB -0.07 -0.01 0.00 -0.04 2.12 2.00 1xeeA8 VAL 74 HG13 0.02 0.03 -0.14 -0.04 0.97 0.83 1xeeA8 VAL 74 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 1xeeA8 TYR 75 H 0.22 0.18 0.03 -0.55 8.29 8.17 1xeeA8 TYR 75 HA 0.05 0.18 0.96 -0.75 4.56 5.00 1xeeA8 TYR 75 HB2 0.02 -0.00 0.25 -0.04 3.06 3.29 1xeeA8 TYR 75 HB3 0.03 -0.00 0.26 -0.04 2.98 3.23 1xeeA8 TYR 75 HD2 0.02 0.04 -0.05 -0.04 7.15 7.13 1xeeA8 TYR 75 HE2 0.00 0.02 -0.08 -0.04 6.85 6.75 1xeeA8 LEU 76 H 0.12 0.19 0.09 -0.55 8.37 8.22 1xeeA8 LEU 76 HA 0.09 0.06 0.39 -0.75 4.35 4.14 1xeeA8 LEU 76 HB2 0.16 0.15 -0.21 -0.04 1.64 1.70 1xeeA8 LEU 76 HB3 0.12 0.05 -0.03 -0.04 1.64 1.74 1xeeA8 LEU 76 HG 0.15 -0.08 -0.22 -0.04 1.64 1.46 1xeeA8 LEU 76 HD13 0.25 -0.01 -0.19 -0.04 0.93 0.94 1xeeA8 LEU 76 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 1xeeA8 ASN 77 H 0.16 -0.11 -0.25 -0.55 8.53 7.78 1xeeA8 ASN 77 HA 0.06 0.20 0.70 -0.75 4.76 4.96 1xeeA8 ASN 77 HB2 0.08 0.05 0.03 -0.04 2.88 3.00 1xeeA8 ASN 77 HB3 0.08 -0.06 0.12 -0.04 2.79 2.88 1xeeA8 ASN 77 HD21 0.03 0.05 0.03 -0.04 7.03 7.10 1xeeA8 ASN 77 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 1xeeA8 THR 78 H 0.10 0.24 -0.05 -0.55 8.28 8.03 1xeeA8 THR 78 HA 0.02 0.21 0.77 -0.75 4.39 4.63 1xeeA8 THR 78 HB 0.02 0.09 0.08 -0.04 4.32 4.47 1xeeA8 THR 78 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.01 1xeeA8 PRO 79 HA 0.02 0.11 0.62 -0.51 4.44 4.68 1xeeA8 PRO 79 HB2 0.01 -0.00 -0.08 -0.04 2.28 2.16 1xeeA8 PRO 79 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1xeeA8 PRO 79 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 1xeeA8 PRO 79 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1xeeA8 PRO 79 HD2 0.01 0.05 0.21 -0.04 3.68 3.92 1xeeA8 PRO 79 HD3 0.01 0.18 0.26 -0.04 3.65 4.06 1xeeA8 LEU 80 H 0.02 0.16 0.14 -0.55 8.37 8.14 1xeeA8 LEU 80 HA 0.03 0.06 0.60 -0.75 4.35 4.28 1xeeA8 LEU 80 HB2 0.01 0.07 0.05 -0.04 1.64 1.73 1xeeA8 LEU 80 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 1xeeA8 LEU 80 HG 0.01 0.06 -0.23 -0.04 1.64 1.44 1xeeA8 LEU 80 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1xeeA8 LEU 80 HD23 -0.01 -0.01 -0.25 -0.04 0.89 0.58 1xeeA8 ALA 81 H 0.02 0.17 0.18 -0.55 8.40 8.22 1xeeA8 ALA 81 HA 0.01 0.13 0.31 -0.75 4.34 4.04 1xeeA8 ALA 81 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1xeeA8 GLU 82 H 0.01 0.22 0.20 -0.55 8.60 8.48 1xeeA8 GLU 82 HA 0.00 0.08 -0.13 -0.75 4.29 3.49 1xeeA8 GLU 82 HB2 0.00 0.05 0.18 -0.04 2.09 2.28 1xeeA8 GLU 82 HB3 0.00 0.07 0.16 -0.04 1.99 2.19 1xeeA8 GLU 82 HG2 0.01 -0.10 0.19 -0.04 2.34 2.39 1xeeA8 GLU 82 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1xeeA8 ASP 83 H 0.01 0.05 -0.25 -0.55 8.40 7.66 1xeeA8 ASP 83 HA 0.01 0.13 0.03 -0.75 4.63 4.05 1xeeA8 ASP 83 HB2 0.01 0.08 0.07 -0.04 2.71 2.83 1xeeA8 ASP 83 HB3 0.01 -0.00 0.03 -0.04 2.70 2.70 1xeeA8 ARG 84 H 0.01 0.28 -0.24 -0.55 8.46 7.96 1xeeA8 ARG 84 HA 0.03 0.14 0.44 -0.75 4.34 4.20 1xeeA8 ARG 84 HB2 0.02 0.15 0.14 -0.04 1.90 2.17 1xeeA8 ARG 84 HB3 0.03 0.00 0.10 -0.04 1.80 1.90 1xeeA8 ARG 84 HG2 0.04 0.09 0.05 -0.04 1.67 1.81 1xeeA8 ARG 84 HG3 0.03 -0.13 -0.24 -0.04 1.67 1.29 1xeeA8 ARG 84 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 1xeeA8 ARG 84 HD3 0.04 -0.09 0.05 -0.04 3.22 3.17 1xeeA8 LYS 85 H 0.01 0.27 -0.02 -0.55 8.42 8.12 1xeeA8 LYS 85 HA -0.02 -0.03 0.09 -0.75 4.32 3.62 1xeeA8 LYS 85 HB2 -0.01 -0.07 0.06 -0.04 1.87 1.80 1xeeA8 LYS 85 HB3 -0.00 0.18 -0.20 -0.04 1.79 1.73 1xeeA8 LYS 85 HG2 -0.00 0.06 0.05 -0.04 1.46 1.53 1xeeA8 LYS 85 HG3 -0.01 -0.01 -0.24 -0.04 1.46 1.16 1xeeA8 LYS 85 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1xeeA8 LYS 85 HD3 -0.00 0.07 -0.12 -0.04 1.68 1.59 1xeeA8 LYS 85 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.92 1xeeA8 LYS 85 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1xeeA8 ASN 86 H -0.00 0.46 0.05 -0.55 8.53 8.50 1xeeA8 ASN 86 HA -0.01 0.10 0.53 -0.75 4.76 4.63 1xeeA8 ASN 86 HB2 -0.00 -0.02 0.13 -0.04 2.88 2.94 1xeeA8 ASN 86 HB3 0.00 0.04 0.14 -0.04 2.79 2.94 1xeeA8 ASN 86 HD21 0.00 0.00 0.04 -0.04 7.03 7.04 1xeeA8 ASN 86 HD22 0.00 0.01 0.05 -0.04 7.74 7.75 1xeeA8 VAL 87 H -0.00 0.22 -0.74 -0.55 8.24 7.16 1xeeA8 VAL 87 HA 0.02 0.07 -0.04 -0.75 4.13 3.41 1xeeA8 VAL 87 HB 0.03 0.27 0.09 -0.04 2.12 2.46 1xeeA8 VAL 87 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.81 1xeeA8 VAL 87 HG23 0.03 -0.05 -0.17 -0.04 0.95 0.72 1xeeA8 GLU 88 H 0.02 0.14 0.16 -0.55 8.60 8.37 1xeeA8 GLU 88 HA -0.02 0.04 0.25 -0.75 4.29 3.81 1xeeA8 GLU 88 HB2 0.00 0.07 -0.01 -0.04 2.09 2.12 1xeeA8 GLU 88 HB3 0.00 0.04 0.03 -0.04 1.99 2.03 1xeeA8 GLU 88 HG2 0.02 -0.05 0.08 -0.04 2.34 2.35 1xeeA8 GLU 88 HG3 0.03 -0.01 -0.18 -0.04 2.34 2.14 1xeeA8 LEU 89 H -0.03 0.18 0.15 -0.55 8.37 8.13 1xeeA8 LEU 89 HA 0.05 0.06 0.30 -0.75 4.35 4.00 1xeeA8 LEU 89 HB2 -0.05 0.12 0.28 -0.04 1.64 1.95 1xeeA8 LEU 89 HB3 -0.10 -0.01 0.09 -0.04 1.64 1.58 1xeeA8 LEU 89 HG -0.21 0.00 -0.01 -0.04 1.64 1.39 1xeeA8 LEU 89 HD13 -0.62 -0.01 -0.11 -0.04 0.93 0.15 1xeeA8 LEU 89 HD23 -0.10 0.00 0.09 -0.04 0.89 0.84 1xeeA8 LEU 90 H 0.19 0.17 0.15 -0.55 8.37 8.34 1xeeA8 LEU 90 HA 0.05 0.18 0.51 -0.75 4.35 4.34 1xeeA8 LEU 90 HB2 0.09 -0.03 0.10 -0.04 1.64 1.76 1xeeA8 LEU 90 HB3 0.04 -0.01 0.13 -0.04 1.64 1.76 1xeeA8 LEU 90 HG 0.12 0.01 0.11 -0.04 1.64 1.85 1xeeA8 LEU 90 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1xeeA8 LEU 90 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 1xeeA8 GLY 91 H 0.04 0.41 -0.64 -0.55 8.43 7.69 1xeeA8 GLY 91 HA2 0.02 0.08 0.39 -0.51 4.01 3.99 1xeeA8 GLY 91 HA3 0.03 -0.02 0.18 -0.51 4.01 3.69 1xeeA8 LYS 92 H 0.03 0.08 0.12 -0.55 8.42 8.09 1xeeA8 LYS 92 HA 0.00 0.21 0.48 -0.75 4.32 4.25 1xeeA8 LYS 92 HB2 0.03 -0.04 -0.30 -0.04 1.87 1.52 1xeeA8 LYS 92 HB3 0.02 0.03 -0.19 -0.04 1.79 1.62 1xeeA8 LYS 92 HG2 0.02 0.09 -0.10 -0.04 1.46 1.43 1xeeA8 LYS 92 HG3 0.01 0.03 -0.17 -0.04 1.46 1.29 1xeeA8 LYS 92 HD2 0.01 0.06 -0.04 -0.04 1.69 1.69 1xeeA8 LYS 92 HD3 0.01 -0.21 0.05 -0.04 1.68 1.49 1xeeA8 LYS 92 HE2 0.03 0.11 -0.14 -0.04 2.99 2.94 1xeeA8 LYS 92 HE3 0.02 0.09 -0.02 -0.04 2.99 3.03 1xeeA8 MET 93 H 0.01 0.17 0.04 -0.55 8.47 8.14 1xeeA8 MET 93 HA 0.03 0.05 0.04 -0.75 4.52 3.89 1xeeA8 MET 93 HB2 -0.03 0.01 0.03 -0.04 2.15 2.11 1xeeA8 MET 93 HB3 0.01 0.00 0.09 -0.04 2.03 2.09 1xeeA8 MET 93 HG2 -0.03 -0.00 -0.18 -0.04 2.63 2.38 1xeeA8 MET 93 HG3 -0.03 -0.00 -0.16 -0.04 2.56 2.32 1xeeA8 MET 93 HE3 0.05 0.02 -0.30 -0.04 2.10 1.83 1xeeA8 TYR 94 H 0.16 0.48 0.41 -0.55 8.29 8.79 1xeeA8 TYR 94 HA -0.02 -0.00 0.75 -0.75 4.56 4.53 1xeeA8 TYR 94 HB2 0.00 -0.16 0.06 -0.04 3.06 2.91 1xeeA8 TYR 94 HB3 0.00 0.26 0.11 -0.04 2.98 3.31 1xeeA8 TYR 94 HD2 0.00 0.07 -0.23 -0.04 7.15 6.95 1xeeA8 TYR 94 HE2 0.02 0.05 -0.14 -0.04 6.85 6.75 1xeeA8 LYS 95 H -0.02 0.41 0.23 -0.55 8.42 8.48 1xeeA8 LYS 95 HA -0.35 0.32 0.90 -0.75 4.32 4.44 1xeeA8 LYS 95 HB2 -0.42 -0.05 -0.01 -0.04 1.87 1.34 1xeeA8 LYS 95 HB3 -0.82 0.00 -0.10 -0.04 1.79 0.83 1xeeA8 LYS 95 HG2 -0.57 0.08 -0.11 -0.04 1.46 0.82 1xeeA8 LYS 95 HG3 -1.55 -0.05 -0.51 -0.04 1.46 -0.69 1xeeA8 LYS 95 HD2 -0.31 -0.05 -0.12 -0.04 1.69 1.18 1xeeA8 LYS 95 HD3 -0.34 -0.01 -0.12 -0.04 1.68 1.17 1xeeA8 LYS 95 HE2 -0.29 0.03 -0.09 -0.04 2.99 2.60 1xeeA8 LYS 95 HE3 -0.63 0.02 -0.11 -0.04 2.99 2.23 1xeeA8 THR 96 H -0.26 0.78 0.33 -0.55 8.28 8.59 1xeeA8 THR 96 HA -0.23 0.25 0.99 -0.75 4.39 4.65 1xeeA8 THR 96 HB -0.10 -0.04 0.08 -0.04 4.32 4.22 1xeeA8 THR 96 HG23 -0.61 -0.01 -0.33 -0.04 1.22 0.23 1xeeA8 TYR 97 H -0.14 0.77 0.29 -0.55 8.29 8.66 1xeeA8 TYR 97 HA -0.14 0.22 0.64 -0.75 4.56 4.53 1xeeA8 TYR 97 HB2 -0.03 0.04 0.20 -0.04 3.06 3.22 1xeeA8 TYR 97 HB3 -0.56 -0.02 0.00 -0.04 2.98 2.36 1xeeA8 TYR 97 HD2 -0.05 0.04 -0.08 -0.04 7.15 7.03 1xeeA8 TYR 97 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 1xeeA8 PHE 98 H 0.21 0.79 0.45 -0.55 8.34 9.24 1xeeA8 PHE 98 HA -0.01 0.15 1.00 -0.75 4.62 5.01 1xeeA8 PHE 98 HB2 -0.57 -0.06 0.22 -0.04 3.15 2.70 1xeeA8 PHE 98 HB3 -0.60 0.02 0.03 -0.04 3.06 2.46 1xeeA8 PHE 98 HD2 -0.11 0.13 -0.09 -0.04 7.28 7.17 1xeeA8 PHE 98 HE2 -0.05 -0.01 -0.13 -0.04 7.38 7.15 1xeeA8 PHE 98 HZ -0.02 0.01 -0.09 -0.04 7.32 7.19 1xeeA8 PHE 99 H 0.41 0.96 0.43 -0.55 8.34 9.59 1xeeA8 PHE 99 HA 0.22 0.07 0.69 -0.75 4.62 4.85 1xeeA8 PHE 99 HB2 0.09 -0.02 0.19 -0.04 3.15 3.37 1xeeA8 PHE 99 HB3 0.10 0.28 0.01 -0.04 3.06 3.41 1xeeA8 PHE 99 HD2 0.03 0.08 -0.23 -0.04 7.28 7.11 1xeeA8 PHE 99 HE2 -0.00 0.05 -0.13 -0.04 7.38 7.25 1xeeA8 PHE 99 HZ -0.04 0.01 -0.08 -0.04 7.32 7.16 1xeeA8 LYS 100 H 0.27 0.24 0.21 -0.55 8.42 8.59 1xeeA8 LYS 100 HA 0.12 0.15 0.80 -0.75 4.32 4.64 1xeeA8 LYS 100 HB2 0.07 -0.06 0.10 -0.04 1.87 1.93 1xeeA8 LYS 100 HB3 -0.07 0.13 0.15 -0.04 1.79 1.97 1xeeA8 LYS 100 HG2 -0.33 0.00 -0.08 -0.04 1.46 1.01 1xeeA8 LYS 100 HG3 0.16 -0.04 0.09 -0.04 1.46 1.63 1xeeA8 LYS 100 HD2 -0.08 0.02 0.01 -0.04 1.69 1.60 1xeeA8 LYS 100 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1xeeA8 LYS 100 HE2 0.07 0.03 -0.04 -0.04 2.99 3.01 1xeeA8 LYS 100 HE3 0.05 -0.03 0.02 -0.04 2.99 2.99 1xeeA8 LYS 101 H 0.05 0.72 0.32 -0.55 8.42 8.96 1xeeA8 LYS 101 HA 0.11 -0.04 0.48 -0.75 4.32 4.12 1xeeA8 LYS 101 HB2 0.06 0.09 0.06 -0.04 1.87 2.03 1xeeA8 LYS 101 HB3 0.03 0.02 0.18 -0.04 1.79 1.97 1xeeA8 LYS 101 HG2 0.04 -0.01 -0.12 -0.04 1.46 1.33 1xeeA8 LYS 101 HG3 0.07 -0.05 0.06 -0.04 1.46 1.49 1xeeA8 LYS 101 HD2 0.04 0.08 0.01 -0.04 1.69 1.77 1xeeA8 LYS 101 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 1xeeA8 LYS 101 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1xeeA8 LYS 101 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1xeeA8 GLY 102 H 0.08 0.14 0.16 -0.55 8.43 8.25 1xeeA8 GLY 102 HA2 0.04 -0.03 0.32 -0.51 4.01 3.84 1xeeA8 GLY 102 HA3 0.04 0.17 0.64 -0.51 4.01 4.35 1xeeA8 GLU 103 H 0.10 0.60 -0.39 -0.55 8.60 8.37 1xeeA8 GLU 103 HA 0.08 0.07 0.61 -0.75 4.29 4.29 1xeeA8 GLU 103 HB2 0.14 0.08 0.16 -0.04 2.09 2.43 1xeeA8 GLU 103 HB3 0.12 -0.12 0.11 -0.04 1.99 2.06 1xeeA8 GLU 103 HG2 0.05 0.07 -0.22 -0.04 2.34 2.21 1xeeA8 GLU 103 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.31 1xeeA8 SER 104 H 0.09 0.19 0.06 -0.55 8.46 8.25 1xeeA8 SER 104 HA 0.12 0.21 0.88 -0.75 4.49 4.94 1xeeA8 SER 104 HB2 0.06 -0.00 -0.02 -0.04 3.95 3.95 1xeeA8 SER 104 HB3 0.03 0.00 0.16 -0.04 3.93 4.07 1xeeA8 LYS 105 H 0.18 0.03 -0.20 -0.55 8.42 7.87 1xeeA8 LYS 105 HA 0.13 0.11 0.19 -0.75 4.32 4.00 1xeeA8 LYS 105 HB2 0.08 -0.05 0.06 -0.04 1.87 1.92 1xeeA8 LYS 105 HB3 0.04 0.11 -0.03 -0.04 1.79 1.86 1xeeA8 LYS 105 HG2 0.07 -0.08 -0.14 -0.04 1.46 1.27 1xeeA8 LYS 105 HG3 0.04 0.01 0.01 -0.04 1.46 1.47 1xeeA8 LYS 105 HD2 0.02 0.00 0.07 -0.04 1.69 1.74 1xeeA8 LYS 105 HD3 0.06 0.15 0.22 -0.04 1.68 2.07 1xeeA8 LYS 105 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.96 1xeeA8 LYS 105 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1xeeA8 SER 106 H -0.22 0.14 -0.02 -0.55 8.46 7.80 1xeeA8 SER 106 HA -0.32 0.16 0.60 -0.75 4.49 4.18 1xeeA8 SER 106 HB2 -1.12 -0.02 -0.13 -0.04 3.95 2.64 1xeeA8 SER 106 HB3 -0.30 -0.01 0.03 -0.04 3.93 3.61 1xeeA8 SER 107 H 0.21 0.48 0.28 -0.55 8.46 8.89 1xeeA8 SER 107 HA 0.11 0.18 0.86 -0.75 4.49 4.89 1xeeA8 SER 107 HB2 0.15 0.02 -0.07 -0.04 3.95 4.01 1xeeA8 SER 107 HB3 0.44 -0.00 -0.03 -0.04 3.93 4.30 1xeeA8 TYR 108 H 0.18 0.25 0.18 -0.55 8.29 8.35 1xeeA8 TYR 108 HA -0.03 0.07 0.15 -0.75 4.56 4.00 1xeeA8 TYR 108 HB2 -0.46 0.07 0.05 -0.04 3.06 2.69 1xeeA8 TYR 108 HB3 -0.51 -0.09 0.18 -0.04 2.98 2.52 1xeeA8 TYR 108 HD2 -0.19 0.01 -0.09 -0.04 7.15 6.83 1xeeA8 TYR 108 HE2 -0.19 -0.01 -0.06 -0.04 6.85 6.55 1xeeA8 VAL 109 H -0.20 0.26 0.11 -0.55 8.24 7.86 1xeeA8 VAL 109 HA 0.02 0.42 0.95 -0.75 4.13 4.76 1xeeA8 VAL 109 HB 0.01 -0.02 -0.20 -0.04 2.12 1.87 1xeeA8 VAL 109 HG13 -0.08 -0.00 -0.07 -0.04 0.97 0.78 1xeeA8 VAL 109 HG23 -0.49 -0.01 -0.31 -0.04 0.95 0.10 1xeeA8 ILE 110 H -0.02 0.47 0.30 -0.55 8.25 8.45 1xeeA8 ILE 110 HA -0.05 0.17 0.53 -0.75 4.18 4.07 1xeeA8 ILE 110 HB 0.23 -0.07 0.07 -0.04 1.89 2.09 1xeeA8 ILE 110 HG12 0.13 0.07 -0.16 -0.04 1.49 1.48 1xeeA8 ILE 110 HG13 0.53 -0.07 -0.20 -0.04 1.21 1.43 1xeeA8 ILE 110 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 1xeeA8 ILE 110 HD13 0.34 0.00 -0.07 -0.04 0.88 1.10 1xeeA8 ASN 111 H -0.13 0.18 0.23 -0.55 8.53 8.26 1xeeA8 ASN 111 HA -0.20 0.21 0.89 -0.75 4.76 4.91 1xeeA8 ASN 111 HB2 -0.12 -0.04 0.17 -0.04 2.88 2.85 1xeeA8 ASN 111 HB3 -0.14 0.14 0.14 -0.04 2.79 2.89 1xeeA8 ASN 111 HD21 -0.12 0.00 0.03 -0.04 7.03 6.91 1xeeA8 ASN 111 HD22 -0.13 -0.02 -0.04 -0.04 7.74 7.52 1xeeA8 GLY 112 H -0.10 0.66 0.22 -0.55 8.43 8.67 1xeeA8 GLY 112 HA2 -0.01 0.13 0.73 -0.51 4.01 4.35 1xeeA8 GLY 112 HA3 0.00 0.12 0.42 -0.51 4.01 4.04 1xeeA8 PRO 113 HA 0.03 0.15 0.41 -0.51 4.44 4.52 1xeeA8 PRO 113 HB2 0.02 -0.00 0.14 -0.04 2.28 2.40 1xeeA8 PRO 113 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1xeeA8 PRO 113 HG2 0.02 -0.07 -0.06 -0.04 2.03 1.88 1xeeA8 PRO 113 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1xeeA8 PRO 113 HD2 0.02 0.11 0.22 -0.04 3.68 4.00 1xeeA8 PRO 113 HD3 0.02 0.11 0.19 -0.04 3.65 3.93 1xeeA8 GLY 114 H 0.10 0.27 -0.67 -0.55 8.43 7.59 1xeeA8 GLY 114 HA2 0.07 -0.07 0.11 -0.51 4.01 3.60 1xeeA8 GLY 114 HA3 0.17 0.00 -0.00 -0.51 4.01 3.68 1xeeA8 LYS 115 H -0.01 0.02 0.20 -0.55 8.42 8.08 1xeeA8 LYS 115 HA -0.00 0.23 0.81 -0.75 4.32 4.60 1xeeA8 LYS 115 HB2 -0.02 0.03 0.18 -0.04 1.87 2.02 1xeeA8 LYS 115 HB3 -0.09 -0.05 0.14 -0.04 1.79 1.76 1xeeA8 LYS 115 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 1xeeA8 LYS 115 HG3 -0.07 -0.02 -0.18 -0.04 1.46 1.14 1xeeA8 LYS 115 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1xeeA8 LYS 115 HD3 -0.00 0.05 0.13 -0.04 1.68 1.82 1xeeA8 LYS 115 HE2 0.01 0.06 0.06 -0.04 2.99 3.08 1xeeA8 LYS 115 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1xeeA8 THR 116 H -0.33 0.17 0.15 -0.55 8.28 7.72 1xeeA8 THR 116 HA -1.69 0.11 0.34 -0.75 4.39 2.40 1xeeA8 THR 116 HB -0.30 0.32 -0.06 -0.04 4.32 4.23 1xeeA8 THR 116 HG23 -0.15 -0.06 -0.27 -0.04 1.22 0.70 1xeeA8 ASN 117 H -0.26 0.18 -0.02 -0.55 8.53 7.88 1xeeA8 ASN 117 HA -0.07 0.46 0.37 -0.75 4.76 4.76 1xeeA8 ASN 117 HB2 0.13 -0.06 -0.02 -0.04 2.88 2.89 1xeeA8 ASN 117 HB3 0.01 -0.01 0.02 -0.04 2.79 2.78 1xeeA8 ASN 117 HD21 0.02 0.46 0.15 -0.04 7.03 7.62 1xeeA8 ASN 117 HD22 0.04 0.04 -0.01 -0.04 7.74 7.76 1xeeA8 GLU 118 H -0.19 0.05 -0.68 -0.55 8.60 7.23 1xeeA8 GLU 118 HA -0.38 0.23 0.71 -0.75 4.29 4.10 1xeeA8 GLU 118 HB2 -0.10 -0.02 -0.13 -0.04 2.09 1.81 1xeeA8 GLU 118 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 1xeeA8 GLU 118 HG2 -0.08 0.08 -0.04 -0.04 2.34 2.25 1xeeA8 GLU 118 HG3 -0.10 -0.15 -0.35 -0.04 2.34 1.70 1xeeA8 TYR 119 H -0.32 0.15 0.17 -0.55 8.29 7.74 1xeeA8 TYR 119 HA -0.16 -0.06 0.36 -0.75 4.56 3.94 1xeeA8 TYR 119 HB2 -0.02 -0.01 0.10 -0.04 3.06 3.10 1xeeA8 TYR 119 HB3 -0.29 0.04 0.02 -0.04 2.98 2.71 1xeeA8 TYR 119 HD2 -0.02 -0.04 0.08 -0.04 7.15 7.13 1xeeA8 TYR 119 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 1xeeA8 ALA 120 H -0.22 0.17 0.27 -0.55 8.40 8.08 1xeeA8 ALA 120 HA -0.08 0.14 0.76 -0.75 4.34 4.40 1xeeA8 ALA 120 HB3 -0.08 0.02 0.11 -0.04 1.41 1.43 1xeeA8 TYR 121 H 0.10 0.20 0.10 -0.55 8.29 8.13 1xeeA8 TYR 121 HA 0.02 0.23 0.67 -0.75 4.56 4.73 1xeeA8 TYR 121 HB2 0.01 0.02 0.07 -0.04 3.06 3.12 1xeeA8 TYR 121 HB3 0.01 0.04 0.05 -0.04 2.98 3.04 1xeeA8 TYR 121 HD2 0.02 0.02 -0.05 -0.04 7.15 7.11 1xeeA8 TYR 121 HE2 0.03 0.03 -0.08 -0.04 6.85 6.78