============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 1 1.000 72.203 50.004 -2.707 -99.200 -91.000 HIS 4 0.900 74.632 49.559 -9.884 -99.200 -91.000 PHE 10 1.000 64.589 61.752 -13.951 -99.200 -91.000 PHE 29 1.000 69.654 51.028 -13.988 -99.200 -91.000 PHE 30 1.000 69.014 52.920 -18.715 -99.200 -91.000 PHE 40 1.000 52.011 44.818 -19.728 -99.200 -91.000 PHE 52 1.000 63.906 42.512 -23.185 -99.200 -91.000 TYR 55 0.840 59.699 42.261 -18.748 -99.200 -91.000 PHE 56 1.000 62.671 34.778 -22.345 -99.200 -91.000 PHE 59 1.000 56.967 38.395 -19.829 -99.200 -91.000 PHE 62 1.000 53.414 34.603 -16.834 -99.200 -91.000 PHE 77 1.000 59.925 38.620 -24.918 -99.200 -91.000 PHE 82 1.000 69.635 43.568 -27.784 -99.200 -91.000 PHE 113 1.000 65.255 48.996 -7.244 -99.200 -91.000 HIS 115 0.900 60.310 48.743 -15.703 -99.200 -91.000 TRP 119 1.040 54.481 56.440 -18.888 -99.200 -91.000 TRP6 119 1.020 52.238 55.691 -18.843 -99.200 -91.000 TYR 124 0.840 53.319 59.560 -15.506 -99.200 -91.000 TYR 127 0.840 48.655 54.637 -15.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0eE1 PHE 22 HA 0.15 0.03 0.17 -0.75 4.62 4.22 1n0eE1 PHE 22 HB2 0.06 -0.00 0.07 -0.04 3.15 3.23 1n0eE1 PHE 22 HB3 0.05 0.01 -0.06 -0.04 3.06 3.01 1n0eE1 PHE 22 HD2 0.07 -0.02 -0.02 -0.04 7.28 7.27 1n0eE1 PHE 22 HE2 0.09 0.02 -0.02 -0.04 7.38 7.42 1n0eE1 PHE 22 HZ 0.07 0.01 -0.02 -0.04 7.32 7.34 1n0eE1 GLN 23 H 0.18 0.19 0.09 -0.55 8.47 8.38 1n0eE1 GLN 23 HA 0.05 0.06 0.44 -0.75 4.36 4.16 1n0eE1 GLN 23 HB2 0.05 0.01 0.09 -0.04 2.15 2.27 1n0eE1 GLN 23 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1n0eE1 GLN 23 HG2 0.03 0.01 0.07 -0.04 2.40 2.47 1n0eE1 GLN 23 HG3 0.07 -0.03 0.08 -0.04 2.39 2.47 1n0eE1 GLN 23 HE21 0.03 -0.00 0.02 -0.04 6.97 6.97 1n0eE1 GLN 23 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 1n0eE1 GLY 24 H 0.03 0.12 -0.78 -0.55 8.43 7.25 1n0eE1 GLY 24 HA2 -0.03 0.23 0.80 -0.51 4.01 4.50 1n0eE1 GLY 24 HA3 -0.15 0.00 0.20 -0.51 4.01 3.55 1n0eE1 HIS 25 H 0.12 0.59 -0.11 -0.55 8.41 8.47 1n0eE1 HIS 25 HA 0.14 0.17 0.71 -0.75 4.63 4.89 1n0eE1 HIS 25 HB2 0.13 0.02 0.03 -0.04 3.26 3.41 1n0eE1 HIS 25 HB3 0.09 -0.06 0.16 -0.04 3.20 3.35 1n0eE1 HIS 25 HD2 -0.06 0.11 -0.10 -0.04 6.97 6.87 1n0eE1 HIS 25 HE1 -0.13 -0.04 0.02 -0.04 7.75 7.56 1n0eE1 MET 26 H 0.04 0.18 -0.03 -0.55 8.47 8.10 1n0eE1 MET 26 HA -0.71 0.21 0.90 -0.75 4.52 4.17 1n0eE1 MET 26 HB2 -0.13 0.01 0.08 -0.04 2.15 2.07 1n0eE1 MET 26 HB3 -0.36 -0.04 -0.09 -0.04 2.03 1.49 1n0eE1 MET 26 HG2 -0.92 0.06 -0.05 -0.04 2.63 1.67 1n0eE1 MET 26 HG3 0.01 0.02 -0.25 -0.04 2.56 2.31 1n0eE1 MET 26 HE3 -0.39 0.01 -0.14 -0.04 2.10 1.54 1n0eE1 LEU 27 H -0.58 0.46 0.13 -0.55 8.37 7.83 1n0eE1 LEU 27 HA -0.34 0.14 0.70 -0.75 4.35 4.10 1n0eE1 LEU 27 HB2 -0.43 0.04 -0.01 -0.04 1.64 1.20 1n0eE1 LEU 27 HB3 -0.28 -0.09 -0.05 -0.04 1.64 1.18 1n0eE1 LEU 27 HG -2.24 0.08 -0.21 -0.04 1.64 -0.77 1n0eE1 LEU 27 HD13 -0.46 -0.01 -0.40 -0.04 0.93 0.02 1n0eE1 LEU 27 HD23 -0.55 0.01 -0.13 -0.04 0.89 0.18 1n0eE1 LEU 28 H -0.05 0.34 0.17 -0.55 8.37 8.29 1n0eE1 LEU 28 HA 0.00 0.21 0.92 -0.75 4.35 4.72 1n0eE1 LEU 28 HB2 -0.00 0.03 -0.02 -0.04 1.64 1.61 1n0eE1 LEU 28 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1n0eE1 LEU 28 HG -0.10 -0.05 -0.55 -0.04 1.64 0.90 1n0eE1 LEU 28 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.81 1n0eE1 LEU 28 HD23 0.09 0.04 -0.10 -0.04 0.89 0.89 1n0eE1 GLY 29 H 0.01 0.19 0.19 -0.55 8.43 8.27 1n0eE1 GLY 29 HA2 -0.10 0.02 0.38 -0.51 4.01 3.81 1n0eE1 GLY 29 HA3 -0.14 0.23 0.88 -0.51 4.01 4.46 1n0eE1 THR 30 H -0.41 0.23 0.25 -0.55 8.28 7.79 1n0eE1 THR 30 HA -0.06 0.32 1.06 -0.75 4.39 4.96 1n0eE1 THR 30 HB -0.14 -0.04 0.11 -0.04 4.32 4.20 1n0eE1 THR 30 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.99 1n0eE1 PHE 31 H 0.12 0.63 0.34 -0.55 8.34 8.88 1n0eE1 PHE 31 HA -0.01 0.14 0.98 -0.75 4.62 4.98 1n0eE1 PHE 31 HB2 -0.01 -0.06 0.09 -0.04 3.15 3.13 1n0eE1 PHE 31 HB3 -0.00 0.03 0.00 -0.04 3.06 3.05 1n0eE1 PHE 31 HD2 -0.01 0.12 -0.15 -0.04 7.28 7.20 1n0eE1 PHE 31 HE2 -0.02 0.03 -0.16 -0.04 7.38 7.19 1n0eE1 PHE 31 HZ -0.02 0.07 -0.01 -0.04 7.32 7.33 1n0eE1 ASN 32 H 0.09 0.21 0.19 -0.55 8.53 8.47 1n0eE1 ASN 32 HA 0.06 0.32 1.11 -0.75 4.76 5.50 1n0eE1 ASN 32 HB2 0.03 -0.03 0.20 -0.04 2.88 3.04 1n0eE1 ASN 32 HB3 0.04 0.01 0.07 -0.04 2.79 2.87 1n0eE1 ASN 32 HD21 0.01 0.02 -0.08 -0.04 7.03 6.94 1n0eE1 ASN 32 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 1n0eE1 ILE 33 H 0.06 0.70 0.33 -0.55 8.25 8.79 1n0eE1 ILE 33 HA 0.04 0.18 0.78 -0.75 4.18 4.43 1n0eE1 ILE 33 HB 0.02 -0.04 0.16 -0.04 1.89 2.00 1n0eE1 ILE 33 HG12 0.05 0.02 -0.20 -0.04 1.49 1.31 1n0eE1 ILE 33 HG13 0.03 -0.07 -0.37 -0.04 1.21 0.76 1n0eE1 ILE 33 HG23 0.06 0.02 -0.25 -0.04 0.93 0.72 1n0eE1 ILE 33 HD13 0.00 -0.00 -0.16 -0.04 0.88 0.68 1n0eE1 THR 34 H 0.02 0.22 0.21 -0.55 8.28 8.18 1n0eE1 THR 34 HA 0.02 -0.06 1.08 -0.75 4.39 4.68 1n0eE1 THR 34 HB 0.01 0.02 0.05 -0.04 4.32 4.36 1n0eE1 THR 34 HG23 0.01 0.06 0.00 -0.04 1.22 1.26 1n0eE1 LEU 35 H 0.02 -0.07 0.21 -0.55 8.37 7.98 1n0eE1 LEU 35 HA 0.00 0.15 0.64 -0.75 4.35 4.39 1n0eE1 LEU 35 HB2 0.01 -0.09 -0.12 -0.04 1.64 1.39 1n0eE1 LEU 35 HB3 0.01 0.16 0.10 -0.04 1.64 1.87 1n0eE1 LEU 35 HG -0.00 0.14 -0.17 -0.04 1.64 1.57 1n0eE1 LEU 35 HD13 -0.01 0.01 -0.24 -0.04 0.93 0.66 1n0eE1 LEU 35 HD23 0.00 0.06 -0.20 -0.04 0.89 0.71 1n0eE1 ASP 36 H -0.00 0.91 0.36 -0.55 8.40 9.12 1n0eE1 ASP 36 HA 0.00 0.07 0.37 -0.75 4.63 4.31 1n0eE1 ASP 36 HB2 -0.01 0.29 0.10 -0.04 2.71 3.05 1n0eE1 ASP 36 HB3 -0.01 -0.86 0.08 -0.04 2.70 1.87 1n0eE1 ALA 37 H -0.00 0.14 0.18 -0.55 8.40 8.17 1n0eE1 ALA 37 HA 0.00 0.20 0.53 -0.75 4.34 4.32 1n0eE1 ALA 37 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1n0eE1 LYS 38 H -0.00 -0.04 -0.22 -0.55 8.42 7.60 1n0eE1 LYS 38 HA -0.01 0.25 0.70 -0.75 4.32 4.51 1n0eE1 LYS 38 HB2 -0.01 -0.06 -0.03 -0.04 1.87 1.73 1n0eE1 LYS 38 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 1n0eE1 LYS 38 HG2 -0.00 0.09 -0.09 -0.04 1.46 1.41 1n0eE1 LYS 38 HG3 -0.00 -0.12 -0.11 -0.04 1.46 1.19 1n0eE1 LYS 38 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 1n0eE1 LYS 38 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.64 1n0eE1 LYS 38 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 1n0eE1 LYS 38 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1n0eE1 ASN 39 H -0.01 0.36 -0.77 -0.55 8.53 7.57 1n0eE1 ASN 39 HA -0.01 0.13 0.19 -0.75 4.76 4.32 1n0eE1 ASN 39 HB2 -0.01 0.11 -0.35 -0.04 2.88 2.59 1n0eE1 ASN 39 HB3 -0.02 0.06 0.22 -0.04 2.79 3.01 1n0eE1 ASN 39 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.92 1n0eE1 ASN 39 HD22 -0.01 -0.03 -0.08 -0.04 7.74 7.57 1n0eE1 ARG 40 H -0.01 -0.06 -0.06 -0.55 8.46 7.78 1n0eE1 ARG 40 HA -0.02 0.44 1.09 -0.75 4.34 5.09 1n0eE1 ARG 40 HB2 -0.01 -0.10 -0.17 -0.04 1.90 1.57 1n0eE1 ARG 40 HB3 -0.02 -0.02 -0.23 -0.04 1.80 1.49 1n0eE1 ARG 40 HG2 -0.02 -0.00 -0.30 -0.04 1.67 1.32 1n0eE1 ARG 40 HG3 -0.02 0.17 -0.74 -0.04 1.67 1.05 1n0eE1 ARG 40 HD2 -0.01 0.06 -0.18 -0.04 3.22 3.04 1n0eE1 ARG 40 HD3 -0.01 -0.14 -0.17 -0.04 3.22 2.87 1n0eE1 ILE 41 H -0.03 0.49 0.29 -0.55 8.25 8.45 1n0eE1 ILE 41 HA -0.01 0.20 0.88 -0.75 4.18 4.49 1n0eE1 ILE 41 HB -0.02 0.05 -0.11 -0.04 1.89 1.77 1n0eE1 ILE 41 HG12 -0.05 0.08 0.03 -0.04 1.49 1.51 1n0eE1 ILE 41 HG13 -0.05 -0.04 -0.15 -0.04 1.21 0.92 1n0eE1 ILE 41 HG23 -0.01 0.01 -0.29 -0.04 0.93 0.60 1n0eE1 ILE 41 HD13 -0.05 0.01 -0.20 -0.04 0.88 0.60 1n0eE1 SER 42 H -0.01 0.18 0.07 -0.55 8.46 8.15 1n0eE1 SER 42 HA -0.02 0.14 0.57 -0.75 4.49 4.42 1n0eE1 SER 42 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 1n0eE1 SER 42 HB3 -0.01 0.18 -0.10 -0.04 3.93 3.97 1n0eE1 LEU 43 H -0.03 0.80 0.22 -0.55 8.37 8.82 1n0eE1 LEU 43 HA -0.07 0.04 0.37 -0.75 4.35 3.93 1n0eE1 LEU 43 HB2 -0.00 0.06 0.13 -0.04 1.64 1.79 1n0eE1 LEU 43 HB3 0.01 -0.17 -0.09 -0.04 1.64 1.35 1n0eE1 LEU 43 HG -0.08 0.15 -0.02 -0.04 1.64 1.65 1n0eE1 LEU 43 HD13 -0.05 0.00 -0.16 -0.04 0.93 0.67 1n0eE1 LEU 43 HD23 -0.11 -0.02 -0.17 -0.04 0.89 0.55 1n0eE1 PRO 44 HA -0.04 0.12 0.38 -0.51 4.44 4.39 1n0eE1 PRO 44 HB2 -0.44 -0.23 0.09 -0.04 2.28 1.65 1n0eE1 PRO 44 HB3 -0.16 0.07 0.06 -0.04 2.02 1.95 1n0eE1 PRO 44 HG2 -0.92 0.05 0.00 -0.04 2.03 1.12 1n0eE1 PRO 44 HG3 -0.14 0.08 0.06 -0.04 2.03 1.99 1n0eE1 PRO 44 HD2 -0.23 0.04 0.10 -0.04 3.68 3.55 1n0eE1 PRO 44 HD3 -0.13 0.25 0.19 -0.04 3.65 3.92 1n0eE1 ALA 45 H -0.08 -0.20 -0.22 -0.55 8.40 7.35 1n0eE1 ALA 45 HA -0.00 0.14 0.33 -0.75 4.34 4.06 1n0eE1 ALA 45 HB3 0.01 0.08 0.24 -0.04 1.41 1.70 1n0eE1 LYS 46 H 0.00 0.23 -0.02 -0.55 8.42 8.08 1n0eE1 LYS 46 HA 0.01 0.12 0.40 -0.75 4.32 4.10 1n0eE1 LYS 46 HB2 0.06 -0.02 0.04 -0.04 1.87 1.91 1n0eE1 LYS 46 HB3 0.06 0.11 0.11 -0.04 1.79 2.03 1n0eE1 LYS 46 HG2 0.06 0.03 0.05 -0.04 1.46 1.56 1n0eE1 LYS 46 HG3 0.10 -0.04 0.06 -0.04 1.46 1.53 1n0eE1 LYS 46 HD2 0.24 0.01 0.03 -0.04 1.69 1.93 1n0eE1 LYS 46 HD3 0.10 0.04 0.04 -0.04 1.68 1.83 1n0eE1 LYS 46 HE2 0.06 0.00 0.02 -0.04 2.99 3.03 1n0eE1 LYS 46 HE3 0.09 -0.00 0.02 -0.04 2.99 3.06 1n0eE1 LEU 47 H -0.10 -0.28 -0.51 -0.55 8.37 6.92 1n0eE1 LEU 47 HA -0.06 0.23 0.56 -0.75 4.35 4.33 1n0eE1 LEU 47 HB2 -0.19 -0.20 -0.02 -0.04 1.64 1.18 1n0eE1 LEU 47 HB3 0.08 0.09 -0.18 -0.04 1.64 1.58 1n0eE1 LEU 47 HG -0.14 0.05 -0.11 -0.04 1.64 1.40 1n0eE1 LEU 47 HD13 -0.37 0.03 -0.19 -0.04 0.93 0.35 1n0eE1 LEU 47 HD23 -0.46 0.01 -0.13 -0.04 0.89 0.27 1n0eE1 ARG 48 H 0.02 -0.09 -0.15 -0.55 8.46 7.69 1n0eE1 ARG 48 HA 0.19 0.02 0.28 -0.75 4.34 4.08 1n0eE1 ARG 48 HB2 0.03 0.06 0.04 -0.04 1.90 1.99 1n0eE1 ARG 48 HB3 0.05 0.08 0.01 -0.04 1.80 1.90 1n0eE1 ARG 48 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 1n0eE1 ARG 48 HG3 0.01 -0.22 -0.04 -0.04 1.67 1.38 1n0eE1 ARG 48 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.15 1n0eE1 ARG 48 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1n0eE1 ALA 49 H 0.02 0.23 -0.51 -0.55 8.40 7.59 1n0eE1 ALA 49 HA -0.01 -0.00 0.30 -0.75 4.34 3.88 1n0eE1 ALA 49 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1n0eE1 PHE 50 H 0.04 0.20 -0.23 -0.55 8.34 7.79 1n0eE1 PHE 50 HA -0.27 0.19 0.35 -0.75 4.62 4.14 1n0eE1 PHE 50 HB2 -0.31 -0.04 -0.01 -0.04 3.15 2.75 1n0eE1 PHE 50 HB3 -0.72 0.03 0.02 -0.04 3.06 2.35 1n0eE1 PHE 50 HD2 -1.07 -0.04 -0.42 -0.04 7.28 5.71 1n0eE1 PHE 50 HE2 -0.14 0.05 -0.16 -0.04 7.38 7.08 1n0eE1 PHE 50 HZ -0.03 0.04 0.03 -0.04 7.32 7.32 1n0eE1 PHE 51 H 0.08 0.25 -0.21 -0.55 8.34 7.90 1n0eE1 PHE 51 HA -0.02 -0.02 0.72 -0.75 4.62 4.54 1n0eE1 PHE 51 HB2 0.05 0.07 -0.02 -0.04 3.15 3.21 1n0eE1 PHE 51 HB3 0.05 -0.07 -0.10 -0.04 3.06 2.90 1n0eE1 PHE 51 HD2 0.11 -0.00 -0.20 -0.04 7.28 7.15 1n0eE1 PHE 51 HE2 0.11 -0.10 -0.27 -0.04 7.38 7.07 1n0eE1 PHE 51 HZ 0.02 -0.01 -0.22 -0.04 7.32 7.07 1n0eE1 GLU 52 H 0.15 0.00 0.16 -0.55 8.60 8.37 1n0eE1 GLU 52 HA 0.03 0.22 0.59 -0.75 4.29 4.37 1n0eE1 GLU 52 HB2 0.05 0.01 0.28 -0.04 2.09 2.39 1n0eE1 GLU 52 HB3 0.04 -0.51 0.39 -0.04 1.99 1.86 1n0eE1 GLU 52 HG2 0.01 -0.06 0.12 -0.04 2.34 2.37 1n0eE1 GLU 52 HG3 0.01 0.08 0.11 -0.04 2.34 2.50 1n0eE1 GLY 53 H 0.03 0.07 0.21 -0.55 8.43 8.20 1n0eE1 GLY 53 HA2 0.03 0.33 0.89 -0.51 4.01 4.75 1n0eE1 GLY 53 HA3 0.01 0.00 0.38 -0.51 4.01 3.90 1n0eE1 SER 54 H 0.06 0.10 0.05 -0.55 8.46 8.13 1n0eE1 SER 54 HA 0.03 0.25 0.97 -0.75 4.49 4.99 1n0eE1 SER 54 HB2 0.01 0.02 -0.17 -0.04 3.95 3.77 1n0eE1 SER 54 HB3 0.05 -0.07 0.06 -0.04 3.93 3.92 1n0eE1 ILE 55 H 0.04 0.62 0.37 -0.55 8.25 8.73 1n0eE1 ILE 55 HA 0.10 0.15 0.92 -0.75 4.18 4.59 1n0eE1 ILE 55 HB -0.12 0.09 0.11 -0.04 1.89 1.92 1n0eE1 ILE 55 HG12 -0.23 -0.02 -0.19 -0.04 1.49 1.02 1n0eE1 ILE 55 HG13 -0.08 0.16 0.05 -0.04 1.21 1.31 1n0eE1 ILE 55 HG23 -0.27 -0.03 -0.31 -0.04 0.93 0.28 1n0eE1 ILE 55 HD13 -0.12 -0.01 -0.43 -0.04 0.88 0.28 1n0eE1 VAL 56 H -0.02 0.55 0.30 -0.55 8.24 8.52 1n0eE1 VAL 56 HA -0.38 0.34 1.04 -0.75 4.13 4.38 1n0eE1 VAL 56 HB -0.41 -0.03 -0.01 -0.04 2.12 1.63 1n0eE1 VAL 56 HG13 -1.51 0.00 -0.16 -0.04 0.97 -0.74 1n0eE1 VAL 56 HG23 -0.59 -0.02 -0.14 -0.04 0.95 0.16 1n0eE1 ILE 57 H -0.25 0.26 0.31 -0.55 8.25 8.01 1n0eE1 ILE 57 HA -0.09 0.42 1.40 -0.75 4.18 5.16 1n0eE1 ILE 57 HB -0.11 -0.04 -0.10 -0.04 1.89 1.61 1n0eE1 ILE 57 HG12 -0.08 -0.02 -0.20 -0.04 1.49 1.15 1n0eE1 ILE 57 HG13 -0.08 0.26 0.01 -0.04 1.21 1.36 1n0eE1 ILE 57 HG23 -0.11 -0.02 0.11 -0.04 0.93 0.88 1n0eE1 ILE 57 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.60 1n0eE1 ASN 58 H -0.11 -0.13 0.29 -0.55 8.53 8.03 1n0eE1 ASN 58 HA -0.05 0.46 0.60 -0.75 4.76 5.01 1n0eE1 ASN 58 HB2 0.10 0.14 -0.06 -0.04 2.88 3.02 1n0eE1 ASN 58 HB3 0.06 -0.20 -0.26 -0.04 2.79 2.35 1n0eE1 ASN 58 HD21 0.00 -0.16 -0.27 -0.04 7.03 6.56 1n0eE1 ASN 58 HD22 -0.03 0.40 -0.39 -0.04 7.74 7.68 1n0eE1 ARG 59 H -0.08 0.24 0.19 -0.55 8.46 8.26 1n0eE1 ARG 59 HA -0.13 -0.03 0.62 -0.75 4.34 4.04 1n0eE1 ARG 59 HB2 -0.14 -0.03 0.10 -0.04 1.90 1.79 1n0eE1 ARG 59 HB3 -0.10 -0.00 0.16 -0.04 1.80 1.81 1n0eE1 ARG 59 HG2 -0.12 0.10 0.18 -0.04 1.67 1.79 1n0eE1 ARG 59 HG3 -0.20 -0.01 -0.13 -0.04 1.67 1.29 1n0eE1 ARG 59 HD2 -0.14 0.01 -0.01 -0.04 3.22 3.03 1n0eE1 ARG 59 HD3 -0.13 -0.03 -0.01 -0.04 3.22 3.02 1n0eE1 GLY 60 H -0.21 -0.48 0.26 -0.55 8.43 7.46 1n0eE1 GLY 60 HA2 -0.31 0.26 0.71 -0.51 4.01 4.16 1n0eE1 GLY 60 HA3 -0.19 0.08 0.24 -0.51 4.01 3.63 1n0eE1 PHE 61 H 0.01 0.18 0.08 -0.55 8.34 8.06 1n0eE1 PHE 61 HA -0.04 0.12 0.68 -0.75 4.62 4.62 1n0eE1 PHE 61 HB2 0.04 0.03 0.05 -0.04 3.15 3.23 1n0eE1 PHE 61 HB3 0.04 0.02 0.00 -0.04 3.06 3.08 1n0eE1 PHE 61 HD2 0.04 -0.01 0.00 -0.04 7.28 7.28 1n0eE1 PHE 61 HE2 0.10 0.01 -0.04 -0.04 7.38 7.41 1n0eE1 PHE 61 HZ 0.11 0.01 -0.05 -0.04 7.32 7.34 1n0eE1 GLU 62 H 0.14 0.14 0.15 -0.55 8.60 8.47 1n0eE1 GLU 62 HA 0.10 0.02 0.30 -0.75 4.29 3.96 1n0eE1 GLU 62 HB2 0.06 0.28 -0.10 -0.04 2.09 2.29 1n0eE1 GLU 62 HB3 0.24 0.03 0.19 -0.04 1.99 2.41 1n0eE1 GLU 62 HG2 0.42 0.04 -0.04 -0.04 2.34 2.72 1n0eE1 GLU 62 HG3 0.25 -0.01 0.02 -0.04 2.34 2.57 1n0eE1 ASN 63 H -0.11 0.04 -0.21 -0.55 8.53 7.70 1n0eE1 ASN 63 HA -0.18 -0.00 0.23 -0.75 4.76 4.06 1n0eE1 ASN 63 HB2 -0.08 0.14 0.16 -0.04 2.88 3.06 1n0eE1 ASN 63 HB3 -0.09 0.11 0.21 -0.04 2.79 2.98 1n0eE1 ASN 63 HD21 0.04 -0.05 -0.08 -0.04 7.03 6.90 1n0eE1 ASN 63 HD22 0.06 0.07 -0.17 -0.04 7.74 7.67 1n0eE1 CYS 64 H -0.39 -0.12 -0.23 -0.55 8.50 7.21 1n0eE1 CYS 64 HA -0.67 0.36 1.25 -0.75 4.58 4.77 1n0eE1 CYS 64 HB2 -2.11 0.02 -0.06 -0.04 2.97 0.79 1n0eE1 CYS 64 HB3 -2.15 0.09 -0.43 -0.04 2.97 0.45 1n0eE1 LEU 65 H -0.25 -0.51 0.18 -0.55 8.37 7.25 1n0eE1 LEU 65 HA -0.13 0.13 0.60 -0.75 4.35 4.19 1n0eE1 LEU 65 HB2 -0.16 0.32 -0.38 -0.04 1.64 1.38 1n0eE1 LEU 65 HB3 -0.10 -0.01 -0.00 -0.04 1.64 1.49 1n0eE1 LEU 65 HG -0.09 0.01 -0.17 -0.04 1.64 1.35 1n0eE1 LEU 65 HD13 -0.12 -0.04 -0.10 -0.04 0.93 0.62 1n0eE1 LEU 65 HD23 -0.08 -0.02 -0.25 -0.04 0.89 0.50 1n0eE1 GLU 66 H -0.06 0.69 0.27 -0.55 8.60 8.95 1n0eE1 GLU 66 HA 0.08 0.20 0.98 -0.75 4.29 4.80 1n0eE1 GLU 66 HB2 -0.02 0.10 -0.01 -0.04 2.09 2.12 1n0eE1 GLU 66 HB3 0.04 -0.06 0.02 -0.04 1.99 1.94 1n0eE1 GLU 66 HG2 0.03 0.01 -0.16 -0.04 2.34 2.18 1n0eE1 GLU 66 HG3 -0.08 -0.13 -0.20 -0.04 2.34 1.89 1n0eE1 VAL 67 H 0.16 0.49 0.39 -0.55 8.24 8.72 1n0eE1 VAL 67 HA 0.00 0.38 1.04 -0.75 4.13 4.80 1n0eE1 VAL 67 HB 0.02 -0.10 0.01 -0.04 2.12 2.00 1n0eE1 VAL 67 HG13 -0.31 -0.02 -0.16 -0.04 0.97 0.44 1n0eE1 VAL 67 HG23 -0.08 -0.00 -0.31 -0.04 0.95 0.51 1n0eE1 ARG 68 H 0.11 0.53 0.33 -0.55 8.46 8.87 1n0eE1 ARG 68 HA 0.47 0.19 0.86 -0.75 4.34 5.11 1n0eE1 ARG 68 HB2 0.31 -0.06 -0.11 -0.04 1.90 2.00 1n0eE1 ARG 68 HB3 0.31 -0.03 0.07 -0.04 1.80 2.11 1n0eE1 ARG 68 HG2 0.25 0.08 -0.17 -0.04 1.67 1.79 1n0eE1 ARG 68 HG3 0.17 0.00 -0.45 -0.04 1.67 1.34 1n0eE1 ARG 68 HD2 0.28 -0.05 -0.20 -0.04 3.22 3.20 1n0eE1 ARG 68 HD3 0.17 0.01 -0.31 -0.04 3.22 3.05 1n0eE1 LYS 69 H 0.40 0.22 0.23 -0.55 8.42 8.71 1n0eE1 LYS 69 HA 0.31 0.26 0.75 -0.75 4.32 4.88 1n0eE1 LYS 69 HB2 0.15 -0.15 0.20 -0.04 1.87 2.03 1n0eE1 LYS 69 HB3 0.11 -0.01 0.20 -0.04 1.79 2.05 1n0eE1 LYS 69 HG2 0.25 -0.00 0.10 -0.04 1.46 1.76 1n0eE1 LYS 69 HG3 0.10 0.04 0.08 -0.04 1.46 1.63 1n0eE1 LYS 69 HD2 -0.13 -0.10 0.16 -0.04 1.69 1.58 1n0eE1 LYS 69 HD3 -0.69 0.56 0.17 -0.04 1.68 1.68 1n0eE1 LYS 69 HE2 -0.37 0.05 0.09 -0.04 2.99 2.72 1n0eE1 LYS 69 HE3 -0.06 -0.23 0.09 -0.04 2.99 2.75 1n0eE1 PRO 70 HA 0.25 0.07 0.35 -0.51 4.44 4.60 1n0eE1 PRO 70 HB2 0.17 0.02 0.07 -0.04 2.28 2.49 1n0eE1 PRO 70 HB3 0.36 0.06 0.03 -0.04 2.02 2.43 1n0eE1 PRO 70 HG2 0.17 0.05 -0.01 -0.04 2.03 2.19 1n0eE1 PRO 70 HG3 0.33 0.04 -0.11 -0.04 2.03 2.24 1n0eE1 PRO 70 HD2 0.15 0.08 0.26 -0.04 3.68 4.13 1n0eE1 PRO 70 HD3 0.18 0.36 0.28 -0.04 3.65 4.44 1n0eE1 GLN 71 H 0.14 0.15 -0.20 -0.55 8.47 8.02 1n0eE1 GLN 71 HA 0.13 0.09 0.41 -0.75 4.36 4.23 1n0eE1 GLN 71 HB2 0.08 0.03 0.05 -0.04 2.15 2.27 1n0eE1 GLN 71 HB3 0.07 0.06 0.05 -0.04 2.02 2.16 1n0eE1 GLN 71 HG2 0.04 0.08 0.05 -0.04 2.40 2.52 1n0eE1 GLN 71 HG3 0.07 -0.01 0.05 -0.04 2.39 2.46 1n0eE1 GLN 71 HE21 0.01 0.04 0.10 -0.04 6.97 7.07 1n0eE1 GLN 71 HE22 0.01 0.06 0.06 -0.04 7.69 7.78 1n0eE1 ASP 72 H 0.19 0.15 -0.15 -0.55 8.40 8.04 1n0eE1 ASP 72 HA 0.17 0.07 0.50 -0.75 4.63 4.62 1n0eE1 ASP 72 HB2 0.27 -0.03 0.22 -0.04 2.71 3.13 1n0eE1 ASP 72 HB3 0.24 0.05 0.06 -0.04 2.70 3.01 1n0eE1 PHE 73 H 0.35 0.41 -0.29 -0.55 8.34 8.26 1n0eE1 PHE 73 HA 0.24 0.04 0.36 -0.75 4.62 4.51 1n0eE1 PHE 73 HB2 0.11 -0.00 -0.05 -0.04 3.15 3.16 1n0eE1 PHE 73 HB3 0.11 0.14 0.05 -0.04 3.06 3.32 1n0eE1 PHE 73 HD2 0.06 0.03 -0.16 -0.04 7.28 7.17 1n0eE1 PHE 73 HE2 0.05 0.05 -0.14 -0.04 7.38 7.30 1n0eE1 PHE 73 HZ 0.49 0.02 -0.13 -0.04 7.32 7.65 1n0eE1 GLN 74 H 0.26 0.49 -0.18 -0.55 8.47 8.50 1n0eE1 GLN 74 HA 0.14 -0.01 0.37 -0.75 4.36 4.11 1n0eE1 GLN 74 HB2 0.15 -0.03 0.13 -0.04 2.15 2.36 1n0eE1 GLN 74 HB3 0.14 0.39 0.27 -0.04 2.02 2.78 1n0eE1 GLN 74 HG2 0.09 -0.03 -0.00 -0.04 2.40 2.42 1n0eE1 GLN 74 HG3 0.11 0.01 -0.30 -0.04 2.39 2.16 1n0eE1 GLN 74 HE21 0.12 -0.00 0.00 -0.04 6.97 7.05 1n0eE1 GLN 74 HE22 0.13 -0.00 -0.05 -0.04 7.69 7.73 1n0eE1 LYS 75 H 0.14 0.36 -0.22 -0.55 8.42 8.15 1n0eE1 LYS 75 HA 0.07 0.02 0.45 -0.75 4.32 4.11 1n0eE1 LYS 75 HB2 0.12 0.10 0.13 -0.04 1.87 2.18 1n0eE1 LYS 75 HB3 0.07 -0.02 0.01 -0.04 1.79 1.81 1n0eE1 LYS 75 HG2 0.07 -0.03 0.01 -0.04 1.46 1.46 1n0eE1 LYS 75 HG3 0.10 0.14 0.07 -0.04 1.46 1.72 1n0eE1 LYS 75 HD2 0.06 -0.01 0.00 -0.04 1.69 1.70 1n0eE1 LYS 75 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 1n0eE1 LYS 75 HE2 0.11 -0.04 -0.03 -0.04 2.99 2.99 1n0eE1 LYS 75 HE3 0.12 0.03 0.03 -0.04 2.99 3.13 1n0eE1 TYR 76 H 0.19 0.54 -0.14 -0.55 8.29 8.33 1n0eE1 TYR 76 HA -0.08 0.00 0.39 -0.75 4.56 4.12 1n0eE1 TYR 76 HB2 -0.00 0.02 0.09 -0.04 3.06 3.13 1n0eE1 TYR 76 HB3 -0.16 0.10 0.19 -0.04 2.98 3.06 1n0eE1 TYR 76 HD2 -0.21 0.00 -0.04 -0.04 7.15 6.86 1n0eE1 TYR 76 HE2 0.11 -0.00 -0.08 -0.04 6.85 6.83 1n0eE1 PHE 77 H 0.07 0.67 -0.15 -0.55 8.34 8.37 1n0eE1 PHE 77 HA 0.16 -0.01 0.39 -0.75 4.62 4.41 1n0eE1 PHE 77 HB2 -0.30 -0.03 0.06 -0.04 3.15 2.84 1n0eE1 PHE 77 HB3 -0.13 0.17 0.15 -0.04 3.06 3.22 1n0eE1 PHE 77 HD2 -0.10 0.03 -0.04 -0.04 7.28 7.13 1n0eE1 PHE 77 HE2 0.00 -0.00 -0.06 -0.04 7.38 7.28 1n0eE1 PHE 77 HZ -0.01 0.01 -0.06 -0.04 7.32 7.22 1n0eE1 GLU 78 H 0.09 0.51 -0.08 -0.55 8.60 8.58 1n0eE1 GLU 78 HA -0.35 -0.03 0.34 -0.75 4.29 3.49 1n0eE1 GLU 78 HB2 -0.03 0.12 0.09 -0.04 2.09 2.23 1n0eE1 GLU 78 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.91 1n0eE1 GLU 78 HG2 0.15 -0.08 0.06 -0.04 2.34 2.43 1n0eE1 GLU 78 HG3 0.17 0.43 0.18 -0.04 2.34 3.08 1n0eE1 GLN 79 H -0.25 0.40 -0.68 -0.55 8.47 7.39 1n0eE1 GLN 79 HA -0.26 0.01 0.43 -0.75 4.36 3.79 1n0eE1 GLN 79 HB2 -0.53 0.26 0.14 -0.04 2.15 1.98 1n0eE1 GLN 79 HB3 -0.35 -0.10 0.04 -0.04 2.02 1.58 1n0eE1 GLN 79 HG2 -0.14 -0.08 0.02 -0.04 2.40 2.16 1n0eE1 GLN 79 HG3 -0.12 0.29 0.08 -0.04 2.39 2.59 1n0eE1 GLN 79 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 1n0eE1 GLN 79 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.56 1n0eE1 PHE 80 H -0.37 0.62 -0.02 -0.55 8.34 8.03 1n0eE1 PHE 80 HA 0.10 0.01 0.48 -0.75 4.62 4.45 1n0eE1 PHE 80 HB2 -0.25 0.20 0.16 -0.04 3.15 3.22 1n0eE1 PHE 80 HB3 0.06 -0.09 0.06 -0.04 3.06 3.05 1n0eE1 PHE 80 HD2 0.17 -0.02 0.05 -0.04 7.28 7.43 1n0eE1 PHE 80 HE2 -0.49 -0.03 -0.08 -0.04 7.38 6.74 1n0eE1 PHE 80 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.15 1n0eE1 ASN 81 H -0.32 0.36 -0.40 -0.55 8.53 7.63 1n0eE1 ASN 81 HA -0.07 0.10 0.51 -0.75 4.76 4.55 1n0eE1 ASN 81 HB2 -0.25 0.19 0.11 -0.04 2.88 2.89 1n0eE1 ASN 81 HB3 -0.11 -0.03 0.11 -0.04 2.79 2.72 1n0eE1 ASN 81 HD21 -0.48 -0.05 -0.09 -0.04 7.03 6.37 1n0eE1 ASN 81 HD22 -0.74 -0.03 -0.17 -0.04 7.74 6.76 1n0eE1 SER 82 H -0.30 0.33 -0.63 -0.55 8.46 7.31 1n0eE1 SER 82 HA -0.14 0.09 0.63 -0.75 4.49 4.32 1n0eE1 SER 82 HB2 -0.24 -0.09 0.13 -0.04 3.95 3.72 1n0eE1 SER 82 HB3 -0.25 0.01 0.06 -0.04 3.93 3.71 1n0eE1 PHE 83 H -0.04 0.41 -0.32 -0.55 8.34 7.84 1n0eE1 PHE 83 HA 0.00 0.11 0.76 -0.75 4.62 4.74 1n0eE1 PHE 83 HB2 0.05 0.31 0.22 -0.04 3.15 3.69 1n0eE1 PHE 83 HB3 0.03 -0.20 0.03 -0.04 3.06 2.88 1n0eE1 PHE 83 HD2 0.16 0.02 0.10 -0.04 7.28 7.52 1n0eE1 PHE 83 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 1n0eE1 PHE 83 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 1n0eE1 PRO 84 HA 0.05 0.13 0.36 -0.51 4.44 4.48 1n0eE1 PRO 84 HB2 0.06 -0.23 0.19 -0.04 2.28 2.26 1n0eE1 PRO 84 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1n0eE1 PRO 84 HG2 0.07 0.01 0.11 -0.04 2.03 2.18 1n0eE1 PRO 84 HG3 0.06 0.12 0.13 -0.04 2.03 2.30 1n0eE1 PRO 84 HD2 0.22 0.04 0.18 -0.04 3.68 4.07 1n0eE1 PRO 84 HD3 0.18 0.30 0.29 -0.04 3.65 4.38 1n0eE1 SER 85 H 0.06 0.03 -0.03 -0.55 8.46 7.97 1n0eE1 SER 85 HA 0.05 0.00 0.30 -0.75 4.49 4.09 1n0eE1 SER 85 HB2 0.06 0.13 -0.04 -0.04 3.95 4.06 1n0eE1 SER 85 HB3 0.04 0.24 0.59 -0.04 3.93 4.77 1n0eE1 THR 86 H 0.03 0.18 -0.73 -0.55 8.28 7.21 1n0eE1 THR 86 HA 0.02 0.15 0.48 -0.75 4.39 4.28 1n0eE1 THR 86 HB 0.02 -0.00 0.03 -0.04 4.32 4.33 1n0eE1 THR 86 HG23 0.02 0.04 -0.01 -0.04 1.22 1.23 1n0eE1 GLN 87 H 0.03 -0.12 -0.22 -0.55 8.47 7.61 1n0eE1 GLN 87 HA 0.01 0.17 0.61 -0.75 4.36 4.39 1n0eE1 GLN 87 HB2 0.02 -0.12 0.11 -0.04 2.15 2.12 1n0eE1 GLN 87 HB3 -0.00 -0.07 0.01 -0.04 2.02 1.92 1n0eE1 GLN 87 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 1n0eE1 GLN 87 HG3 0.03 0.07 0.05 -0.04 2.39 2.50 1n0eE1 GLN 87 HE21 0.01 0.05 0.03 -0.04 6.97 7.02 1n0eE1 GLN 87 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 1n0eE1 LYS 88 H -0.00 0.20 0.16 -0.55 8.42 8.23 1n0eE1 LYS 88 HA -0.01 0.16 0.33 -0.75 4.32 4.05 1n0eE1 LYS 88 HB2 -0.00 0.08 0.14 -0.04 1.87 2.05 1n0eE1 LYS 88 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 1n0eE1 LYS 88 HG2 -0.01 -0.04 -0.11 -0.04 1.46 1.25 1n0eE1 LYS 88 HG3 -0.01 0.05 0.03 -0.04 1.46 1.50 1n0eE1 LYS 88 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1n0eE1 LYS 88 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1n0eE1 LYS 88 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1n0eE1 LYS 88 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1n0eE1 ASP 89 H -0.02 0.10 -0.10 -0.55 8.40 7.83 1n0eE1 ASP 89 HA -0.04 0.10 0.40 -0.75 4.63 4.33 1n0eE1 ASP 89 HB2 -0.05 -0.03 0.05 -0.04 2.71 2.63 1n0eE1 ASP 89 HB3 -0.07 0.07 -0.01 -0.04 2.70 2.64 1n0eE1 THR 90 H -0.04 0.08 -0.31 -0.55 8.28 7.45 1n0eE1 THR 90 HA -0.14 0.08 0.37 -0.75 4.39 3.95 1n0eE1 THR 90 HB 0.01 0.14 0.08 -0.04 4.32 4.51 1n0eE1 THR 90 HG23 0.07 0.07 -0.15 -0.04 1.22 1.16 1n0eE1 ARG 91 H -0.02 0.35 -0.23 -0.55 8.46 8.01 1n0eE1 ARG 91 HA -0.01 0.04 0.40 -0.75 4.34 4.01 1n0eE1 ARG 91 HB2 -0.01 0.12 0.12 -0.04 1.90 2.09 1n0eE1 ARG 91 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.74 1n0eE1 ARG 91 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 1n0eE1 ARG 91 HG3 0.01 0.16 -0.01 -0.04 1.67 1.79 1n0eE1 ARG 91 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.13 1n0eE1 ARG 91 HD3 0.02 0.11 0.01 -0.04 3.22 3.32 1n0eE1 THR 92 H -0.05 0.41 -0.15 -0.55 8.28 7.94 1n0eE1 THR 92 HA -0.05 0.04 0.43 -0.75 4.39 4.06 1n0eE1 THR 92 HB -0.05 0.08 0.15 -0.04 4.32 4.45 1n0eE1 THR 92 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 1n0eE1 LEU 93 H -0.11 0.64 -0.09 -0.55 8.37 8.26 1n0eE1 LEU 93 HA -0.13 0.01 0.40 -0.75 4.35 3.87 1n0eE1 LEU 93 HB2 -0.14 0.02 0.12 -0.04 1.64 1.59 1n0eE1 LEU 93 HB3 -0.23 0.12 0.21 -0.04 1.64 1.70 1n0eE1 LEU 93 HG -0.39 -0.02 -0.17 -0.04 1.64 1.03 1n0eE1 LEU 93 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 1n0eE1 LEU 93 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.74 1n0eE1 LYS 94 H -0.20 0.66 -0.01 -0.55 8.42 8.33 1n0eE1 LYS 94 HA -0.66 -0.02 0.39 -0.75 4.32 3.29 1n0eE1 LYS 94 HB2 -0.03 0.09 0.13 -0.04 1.87 2.03 1n0eE1 LYS 94 HB3 0.13 -0.05 0.02 -0.04 1.79 1.85 1n0eE1 LYS 94 HG2 0.09 -0.04 0.02 -0.04 1.46 1.50 1n0eE1 LYS 94 HG3 -0.23 -0.01 0.08 -0.04 1.46 1.26 1n0eE1 LYS 94 HD2 0.09 0.05 -0.06 -0.04 1.69 1.73 1n0eE1 LYS 94 HD3 0.03 -0.00 -0.17 -0.04 1.68 1.50 1n0eE1 LYS 94 HE2 0.12 -0.01 -0.05 -0.04 2.99 3.01 1n0eE1 LYS 94 HE3 0.19 -0.02 -0.03 -0.04 2.99 3.08 1n0eE1 ARG 95 H -0.10 0.47 -0.37 -0.55 8.46 7.91 1n0eE1 ARG 95 HA -0.01 -0.00 0.50 -0.75 4.34 4.07 1n0eE1 ARG 95 HB2 -0.05 0.12 0.18 -0.04 1.90 2.11 1n0eE1 ARG 95 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.68 1n0eE1 ARG 95 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 1n0eE1 ARG 95 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 1n0eE1 ARG 95 HD2 -0.02 0.03 -0.13 -0.04 3.22 3.06 1n0eE1 ARG 95 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1n0eE1 LEU 96 H -0.14 0.62 -0.04 -0.55 8.37 8.27 1n0eE1 LEU 96 HA -0.09 0.02 0.52 -0.75 4.35 4.05 1n0eE1 LEU 96 HB2 -0.14 0.10 0.17 -0.04 1.64 1.73 1n0eE1 LEU 96 HB3 -0.12 -0.06 0.04 -0.04 1.64 1.46 1n0eE1 LEU 96 HG -0.07 0.14 0.08 -0.04 1.64 1.75 1n0eE1 LEU 96 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1n0eE1 LEU 96 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 1n0eE1 ILE 97 H -0.32 0.41 -0.26 -0.55 8.25 7.52 1n0eE1 ILE 97 HA -0.21 0.15 0.66 -0.75 4.18 4.03 1n0eE1 ILE 97 HB -0.95 -0.00 0.15 -0.04 1.89 1.04 1n0eE1 ILE 97 HG12 -0.30 0.04 -0.05 -0.04 1.49 1.13 1n0eE1 ILE 97 HG13 -0.35 0.11 -0.00 -0.04 1.21 0.93 1n0eE1 ILE 97 HG23 -0.24 -0.00 -0.20 -0.04 0.93 0.45 1n0eE1 ILE 97 HD13 -0.36 -0.03 -0.09 -0.04 0.88 0.36 1n0eE1 PHE 98 H -0.59 0.54 0.15 -0.55 8.34 7.88 1n0eE1 PHE 98 HA 0.09 0.02 0.44 -0.75 4.62 4.41 1n0eE1 PHE 98 HB2 0.01 0.11 0.10 -0.04 3.15 3.33 1n0eE1 PHE 98 HB3 0.04 -0.04 0.07 -0.04 3.06 3.09 1n0eE1 PHE 98 HD2 0.20 0.00 -0.03 -0.04 7.28 7.42 1n0eE1 PHE 98 HE2 0.10 -0.00 -0.04 -0.04 7.38 7.41 1n0eE1 PHE 98 HZ 0.34 0.01 -0.01 -0.04 7.32 7.62 1n0eE1 ALA 99 H 0.02 0.34 -0.28 -0.55 8.40 7.93 1n0eE1 ALA 99 HA 0.04 0.04 0.49 -0.75 4.34 4.16 1n0eE1 ALA 99 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1n0eE1 ASN 100 H -0.01 0.30 -0.54 -0.55 8.53 7.73 1n0eE1 ASN 100 HA -0.03 0.15 0.84 -0.75 4.76 4.96 1n0eE1 ASN 100 HB2 -0.06 0.25 0.19 -0.04 2.88 3.21 1n0eE1 ASN 100 HB3 -0.06 -0.18 0.24 -0.04 2.79 2.76 1n0eE1 ASN 100 HD21 -0.05 -0.08 -0.00 -0.04 7.03 6.86 1n0eE1 ASN 100 HD22 -0.07 0.50 0.12 -0.04 7.74 8.25 1n0eE1 ALA 101 H 0.02 0.44 -0.34 -0.55 8.40 7.97 1n0eE1 ALA 101 HA -0.08 -0.10 0.98 -0.75 4.34 4.39 1n0eE1 ALA 101 HB3 0.02 0.05 0.02 -0.04 1.41 1.46 1n0eE1 ASN 102 H -0.24 -0.04 0.30 -0.55 8.53 8.00 1n0eE1 ASN 102 HA -0.18 0.20 0.72 -0.75 4.76 4.75 1n0eE1 ASN 102 HB2 -0.09 -0.08 -0.03 -0.04 2.88 2.64 1n0eE1 ASN 102 HB3 -0.05 0.13 0.07 -0.04 2.79 2.90 1n0eE1 ASN 102 HD21 -0.02 0.01 0.02 -0.04 7.03 6.99 1n0eE1 ASN 102 HD22 -0.02 -0.05 0.14 -0.04 7.74 7.77 1n0eE1 PHE 103 H 0.04 0.17 0.21 -0.55 8.34 8.21 1n0eE1 PHE 103 HA -0.11 0.27 0.91 -0.75 4.62 4.93 1n0eE1 PHE 103 HB2 -0.06 -0.02 0.19 -0.04 3.15 3.22 1n0eE1 PHE 103 HB3 -0.05 0.01 0.01 -0.04 3.06 2.99 1n0eE1 PHE 103 HD2 -0.06 0.04 -0.01 -0.04 7.28 7.20 1n0eE1 PHE 103 HE2 -0.04 -0.02 -0.05 -0.04 7.38 7.23 1n0eE1 PHE 103 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 1n0eE1 VAL 104 H 0.07 0.72 0.37 -0.55 8.24 8.85 1n0eE1 VAL 104 HA 0.02 0.12 0.88 -0.75 4.13 4.40 1n0eE1 VAL 104 HB -0.05 -0.04 -0.02 -0.04 2.12 1.97 1n0eE1 VAL 104 HG13 -0.03 0.06 -0.05 -0.04 0.97 0.90 1n0eE1 VAL 104 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.58 1n0eE1 ASP 105 H 0.00 0.12 0.15 -0.55 8.40 8.13 1n0eE1 ASP 105 HA 0.00 0.17 0.87 -0.75 4.63 4.92 1n0eE1 ASP 105 HB2 -0.01 -0.08 0.12 -0.04 2.71 2.70 1n0eE1 ASP 105 HB3 -0.01 0.13 0.01 -0.04 2.70 2.79 1n0eE1 VAL 106 H -0.01 0.63 0.12 -0.55 8.24 8.43 1n0eE1 VAL 106 HA -0.04 0.18 0.61 -0.75 4.13 4.12 1n0eE1 VAL 106 HB 0.01 0.02 0.09 -0.04 2.12 2.20 1n0eE1 VAL 106 HG13 -0.01 0.03 -0.21 -0.04 0.97 0.74 1n0eE1 VAL 106 HG23 -0.06 -0.02 -0.29 -0.04 0.95 0.54 1n0eE1 ASP 107 H -0.02 0.46 0.20 -0.55 8.40 8.50 1n0eE1 ASP 107 HA -0.01 0.14 0.41 -0.75 4.63 4.42 1n0eE1 ASP 107 HB2 -0.01 -0.07 0.17 -0.04 2.71 2.76 1n0eE1 ASP 107 HB3 -0.01 0.11 0.09 -0.04 2.70 2.85 1n0eE1 THR 108 H -0.01 0.13 0.16 -0.55 8.28 8.01 1n0eE1 THR 108 HA -0.00 0.16 0.41 -0.75 4.39 4.21 1n0eE1 THR 108 HB -0.00 0.05 0.05 -0.04 4.32 4.38 1n0eE1 THR 108 HG23 -0.00 0.01 0.09 -0.04 1.22 1.28 1n0eE1 ALA 109 H -0.00 -0.02 -0.30 -0.55 8.40 7.53 1n0eE1 ALA 109 HA -0.00 0.23 0.61 -0.75 4.34 4.43 1n0eE1 ALA 109 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.39 1n0eE1 GLY 110 H -0.00 0.59 -0.48 -0.55 8.43 7.99 1n0eE1 GLY 110 HA2 0.00 0.13 0.22 -0.51 4.01 3.85 1n0eE1 GLY 110 HA3 -0.00 0.12 0.48 -0.51 4.01 4.09 1n0eE1 ARG 111 H -0.01 -0.08 -0.31 -0.55 8.46 7.50 1n0eE1 ARG 111 HA -0.03 0.33 0.75 -0.75 4.34 4.63 1n0eE1 ARG 111 HB2 -0.02 -0.10 -0.07 -0.04 1.90 1.67 1n0eE1 ARG 111 HB3 -0.02 -0.02 -0.17 -0.04 1.80 1.55 1n0eE1 ARG 111 HG2 -0.01 -0.01 -0.23 -0.04 1.67 1.38 1n0eE1 ARG 111 HG3 -0.01 0.12 -0.34 -0.04 1.67 1.39 1n0eE1 ARG 111 HD2 -0.01 0.05 -0.10 -0.04 3.22 3.12 1n0eE1 ARG 111 HD3 -0.01 -0.09 -0.10 -0.04 3.22 2.98 1n0eE1 VAL 112 H -0.04 0.49 0.28 -0.55 8.24 8.41 1n0eE1 VAL 112 HA -0.05 0.22 0.86 -0.75 4.13 4.41 1n0eE1 VAL 112 HB -0.08 -0.04 0.02 -0.04 2.12 1.98 1n0eE1 VAL 112 HG13 -0.09 0.02 -0.31 -0.04 0.97 0.55 1n0eE1 VAL 112 HG23 -0.12 0.02 -0.31 -0.04 0.95 0.50 1n0eE1 LEU 113 H -0.03 0.22 0.07 -0.55 8.37 8.08 1n0eE1 LEU 113 HA -0.03 0.18 0.70 -0.75 4.35 4.45 1n0eE1 LEU 113 HB2 -0.02 -0.08 0.04 -0.04 1.64 1.54 1n0eE1 LEU 113 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.64 1n0eE1 LEU 113 HG -0.02 0.10 -0.08 -0.04 1.64 1.61 1n0eE1 LEU 113 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1n0eE1 LEU 113 HD23 -0.02 0.03 -0.24 -0.04 0.89 0.62 1n0eE1 ILE 114 H -0.03 0.64 0.31 -0.55 8.25 8.62 1n0eE1 ILE 114 HA -0.05 0.10 0.60 -0.75 4.18 4.08 1n0eE1 ILE 114 HB -0.03 0.02 0.04 -0.04 1.89 1.88 1n0eE1 ILE 114 HG12 -0.06 0.01 -0.20 -0.04 1.49 1.21 1n0eE1 ILE 114 HG13 -0.04 0.04 -0.14 -0.04 1.21 1.03 1n0eE1 ILE 114 HG23 -0.05 0.03 -0.24 -0.04 0.93 0.63 1n0eE1 ILE 114 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.60 1n0eE1 PRO 115 HA -0.03 0.07 0.37 -0.51 4.44 4.34 1n0eE1 PRO 115 HB2 -0.04 -0.15 0.01 -0.04 2.28 2.06 1n0eE1 PRO 115 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1n0eE1 PRO 115 HG2 -0.05 0.03 0.03 -0.04 2.03 1.99 1n0eE1 PRO 115 HG3 -0.03 0.11 0.06 -0.04 2.03 2.12 1n0eE1 PRO 115 HD2 -0.05 0.05 0.13 -0.04 3.68 3.77 1n0eE1 PRO 115 HD3 -0.05 0.36 0.29 -0.04 3.65 4.21 1n0eE1 ASN 116 H -0.02 0.16 0.16 -0.55 8.53 8.29 1n0eE1 ASN 116 HA -0.02 0.16 0.40 -0.75 4.76 4.55 1n0eE1 ASN 116 HB2 -0.02 -0.07 0.14 -0.04 2.88 2.89 1n0eE1 ASN 116 HB3 -0.01 0.05 0.01 -0.04 2.79 2.80 1n0eE1 ASN 116 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 1n0eE1 ASN 116 HD22 -0.01 -0.03 0.08 -0.04 7.74 7.74 1n0eE1 ASN 117 H -0.02 0.11 -0.06 -0.55 8.53 8.01 1n0eE1 ASN 117 HA -0.02 0.08 0.37 -0.75 4.76 4.44 1n0eE1 ASN 117 HB2 -0.03 0.07 0.01 -0.04 2.88 2.88 1n0eE1 ASN 117 HB3 -0.02 0.03 0.10 -0.04 2.79 2.85 1n0eE1 ASN 117 HD21 -0.04 0.04 -0.05 -0.04 7.03 6.94 1n0eE1 ASN 117 HD22 -0.04 0.06 -0.05 -0.04 7.74 7.67 1n0eE1 LEU 118 H -0.04 0.08 -0.41 -0.55 8.37 7.46 1n0eE1 LEU 118 HA -0.06 0.05 0.44 -0.75 4.35 4.02 1n0eE1 LEU 118 HB2 -0.05 0.02 -0.01 -0.04 1.64 1.55 1n0eE1 LEU 118 HB3 -0.06 0.05 -0.15 -0.04 1.64 1.43 1n0eE1 LEU 118 HG -0.08 -0.01 -0.13 -0.04 1.64 1.38 1n0eE1 LEU 118 HD13 -0.06 0.04 -0.06 -0.04 0.93 0.81 1n0eE1 LEU 118 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 1n0eE1 ILE 119 H -0.03 0.52 -0.22 -0.55 8.25 7.97 1n0eE1 ILE 119 HA -0.03 -0.01 0.27 -0.75 4.18 3.65 1n0eE1 ILE 119 HB -0.02 0.10 0.14 -0.04 1.89 2.07 1n0eE1 ILE 119 HG12 -0.03 0.27 -0.18 -0.04 1.49 1.52 1n0eE1 ILE 119 HG13 -0.02 -0.04 -0.08 -0.04 1.21 1.03 1n0eE1 ILE 119 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1n0eE1 ILE 119 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.71 1n0eE1 ASN 120 H -0.03 0.50 -0.20 -0.55 8.53 8.26 1n0eE1 ASN 120 HA -0.01 0.06 0.44 -0.75 4.76 4.49 1n0eE1 ASN 120 HB2 -0.02 0.10 0.15 -0.04 2.88 3.06 1n0eE1 ASN 120 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.68 1n0eE1 ASN 120 HD21 -0.01 -0.07 -0.07 -0.04 7.03 6.84 1n0eE1 ASN 120 HD22 -0.02 -0.05 -0.13 -0.04 7.74 7.50 1n0eE1 ASP 121 H -0.04 0.56 -0.01 -0.55 8.40 8.36 1n0eE1 ASP 121 HA -0.04 0.02 0.42 -0.75 4.63 4.27 1n0eE1 ASP 121 HB2 -0.07 0.03 0.12 -0.04 2.71 2.74 1n0eE1 ASP 121 HB3 -0.08 -0.07 0.05 -0.04 2.70 2.56 1n0eE1 ALA 122 H -0.06 0.48 -0.41 -0.55 8.40 7.86 1n0eE1 ALA 122 HA -0.10 0.16 0.67 -0.75 4.34 4.32 1n0eE1 ALA 122 HB3 -0.11 -0.02 -0.12 -0.04 1.41 1.12 1n0eE1 LYS 123 H -0.02 0.37 -0.50 -0.55 8.42 7.71 1n0eE1 LYS 123 HA 0.00 0.04 0.31 -0.75 4.32 3.92 1n0eE1 LYS 123 HB2 0.04 0.07 -0.01 -0.04 1.87 1.92 1n0eE1 LYS 123 HB3 0.03 -0.11 0.17 -0.04 1.79 1.84 1n0eE1 LYS 123 HG2 0.00 0.09 -0.26 -0.04 1.46 1.25 1n0eE1 LYS 123 HG3 0.03 -0.08 -0.05 -0.04 1.46 1.31 1n0eE1 LYS 123 HD2 0.01 -0.10 0.02 -0.04 1.69 1.58 1n0eE1 LYS 123 HD3 0.00 0.12 0.10 -0.04 1.68 1.86 1n0eE1 LYS 123 HE2 0.00 -0.09 0.01 -0.04 2.99 2.88 1n0eE1 LYS 123 HE3 -0.01 0.17 0.03 -0.04 2.99 3.14 1n0eE1 LEU 124 H -0.01 0.54 -0.18 -0.55 8.37 8.17 1n0eE1 LEU 124 HA 0.03 -0.03 0.43 -0.75 4.35 4.02 1n0eE1 LEU 124 HB2 -0.01 0.06 0.08 -0.04 1.64 1.72 1n0eE1 LEU 124 HB3 0.00 -0.04 -0.18 -0.04 1.64 1.38 1n0eE1 LEU 124 HG 0.01 -0.09 -0.22 -0.04 1.64 1.30 1n0eE1 LEU 124 HD13 -0.00 -0.00 -0.33 -0.04 0.93 0.56 1n0eE1 LEU 124 HD23 -0.03 0.00 -0.21 -0.04 0.89 0.61 1n0eE1 ASP 125 H 0.03 0.05 0.05 -0.55 8.40 7.98 1n0eE1 ASP 125 HA 0.01 0.21 0.85 -0.75 4.63 4.95 1n0eE1 ASP 125 HB2 0.02 0.08 -0.09 -0.04 2.71 2.68 1n0eE1 ASP 125 HB3 0.03 -0.05 0.22 -0.04 2.70 2.85 1n0eE1 LYS 126 H 0.03 0.37 0.24 -0.55 8.42 8.50 1n0eE1 LYS 126 HA 0.02 0.02 0.72 -0.75 4.32 4.33 1n0eE1 LYS 126 HB2 0.02 0.11 -0.09 -0.04 1.87 1.87 1n0eE1 LYS 126 HB3 0.02 -0.00 0.09 -0.04 1.79 1.86 1n0eE1 LYS 126 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.38 1n0eE1 LYS 126 HG3 0.02 0.05 0.14 -0.04 1.46 1.63 1n0eE1 LYS 126 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1n0eE1 LYS 126 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1n0eE1 LYS 126 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1n0eE1 LYS 126 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1n0eE1 GLU 127 H 0.03 -0.10 0.27 -0.55 8.60 8.25 1n0eE1 GLU 127 HA 0.04 0.16 0.56 -0.75 4.29 4.30 1n0eE1 GLU 127 HB2 0.04 0.42 0.75 -0.04 2.09 3.26 1n0eE1 GLU 127 HB3 0.05 -0.04 0.23 -0.04 1.99 2.18 1n0eE1 GLU 127 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 1n0eE1 GLU 127 HG3 0.03 -0.04 -0.20 -0.04 2.34 2.09 1n0eE1 ILE 128 H 0.04 0.90 0.44 -0.55 8.25 9.08 1n0eE1 ILE 128 HA 0.08 0.32 0.99 -0.75 4.18 4.82 1n0eE1 ILE 128 HB 0.04 -0.08 -0.16 -0.04 1.89 1.65 1n0eE1 ILE 128 HG12 0.03 -0.25 -0.28 -0.04 1.49 0.95 1n0eE1 ILE 128 HG13 0.02 0.03 -0.26 -0.04 1.21 0.95 1n0eE1 ILE 128 HG23 0.05 0.04 -0.18 -0.04 0.93 0.80 1n0eE1 ILE 128 HD13 0.04 0.05 -0.27 -0.04 0.88 0.65 1n0eE1 VAL 129 H 0.11 0.61 0.28 -0.55 8.24 8.69 1n0eE1 VAL 129 HA 0.03 0.36 1.14 -0.75 4.13 4.91 1n0eE1 VAL 129 HB -0.07 -0.02 0.02 -0.04 2.12 2.00 1n0eE1 VAL 129 HG13 -0.41 -0.00 -0.20 -0.04 0.97 0.32 1n0eE1 VAL 129 HG23 0.07 -0.02 -0.15 -0.04 0.95 0.81 1n0eE1 LEU 130 H 0.10 0.61 0.30 -0.55 8.37 8.84 1n0eE1 LEU 130 HA 0.08 0.49 1.08 -0.75 4.35 5.24 1n0eE1 LEU 130 HB2 0.15 -0.10 0.11 -0.04 1.64 1.75 1n0eE1 LEU 130 HB3 0.04 0.01 -0.09 -0.04 1.64 1.56 1n0eE1 LEU 130 HG 0.03 -0.06 -0.20 -0.04 1.64 1.37 1n0eE1 LEU 130 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1n0eE1 LEU 130 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 1n0eE1 ILE 131 H 0.07 0.50 0.27 -0.55 8.25 8.54 1n0eE1 ILE 131 HA 0.05 0.34 1.16 -0.75 4.18 4.98 1n0eE1 ILE 131 HB -0.02 0.07 0.02 -0.04 1.89 1.92 1n0eE1 ILE 131 HG12 0.10 0.06 0.04 -0.04 1.49 1.64 1n0eE1 ILE 131 HG13 0.07 -0.09 -0.00 -0.04 1.21 1.15 1n0eE1 ILE 131 HG23 -0.43 -0.02 -0.17 -0.04 0.93 0.28 1n0eE1 ILE 131 HD13 0.11 0.01 -0.10 -0.04 0.88 0.85 1n0eE1 GLY 132 H 0.09 0.59 0.08 -0.55 8.43 8.65 1n0eE1 GLY 132 HA2 -0.05 0.05 0.59 -0.51 4.01 4.08 1n0eE1 GLY 132 HA3 -0.01 -0.08 -0.21 -0.51 4.01 3.21 1n0eE1 GLN 133 H -0.19 0.74 0.32 -0.55 8.47 8.80 1n0eE1 GLN 133 HA -0.01 0.17 0.89 -0.75 4.36 4.66 1n0eE1 GLN 133 HB2 -0.99 0.03 -0.02 -0.04 2.15 1.13 1n0eE1 GLN 133 HB3 -0.17 -0.07 0.19 -0.04 2.02 1.93 1n0eE1 GLN 133 HG2 -0.10 0.05 -0.39 -0.04 2.40 1.91 1n0eE1 GLN 133 HG3 -0.12 -0.03 -0.14 -0.04 2.39 2.06 1n0eE1 GLN 133 HE21 0.13 -0.01 -0.04 -0.04 6.97 7.02 1n0eE1 GLN 133 HE22 0.18 -0.03 -0.05 -0.04 7.69 7.75 1n0eE1 PHE 134 H -0.04 0.79 -0.01 -0.55 8.34 8.53 1n0eE1 PHE 134 HA -0.07 -0.09 0.41 -0.75 4.62 4.13 1n0eE1 PHE 134 HB2 0.00 -0.01 -0.20 -0.04 3.15 2.91 1n0eE1 PHE 134 HB3 0.04 0.01 0.36 -0.04 3.06 3.42 1n0eE1 PHE 134 HD2 0.05 0.01 -0.15 -0.04 7.28 7.15 1n0eE1 PHE 134 HE2 0.07 -0.00 -0.02 -0.04 7.38 7.38 1n0eE1 PHE 134 HZ 0.12 -0.01 -0.02 -0.04 7.32 7.37 1n0eE1 ASP 135 H 0.35 0.56 0.44 -0.55 8.40 9.20 1n0eE1 ASP 135 HA 0.35 0.05 0.50 -0.75 4.63 4.78 1n0eE1 ASP 135 HB2 0.32 0.11 0.23 -0.04 2.71 3.33 1n0eE1 ASP 135 HB3 0.36 -0.01 -0.07 -0.04 2.70 2.94 1n0eE1 HIS 136 H 0.06 0.19 -0.19 -0.55 8.41 7.93 1n0eE1 HIS 136 HA 0.11 0.20 0.82 -0.75 4.63 5.01 1n0eE1 HIS 136 HB2 0.07 0.14 0.14 -0.04 3.26 3.58 1n0eE1 HIS 136 HB3 0.06 -0.04 -0.18 -0.04 3.20 3.00 1n0eE1 HIS 136 HD2 0.02 0.09 -0.18 -0.04 6.97 6.85 1n0eE1 HIS 136 HE1 0.08 0.02 -0.01 -0.04 7.75 7.79 1n0eE1 LEU 137 H 0.20 0.62 0.39 -0.55 8.37 9.03 1n0eE1 LEU 137 HA -0.07 0.17 0.90 -0.75 4.35 4.60 1n0eE1 LEU 137 HB2 0.08 -0.03 -0.17 -0.04 1.64 1.47 1n0eE1 LEU 137 HB3 0.21 0.03 0.04 -0.04 1.64 1.87 1n0eE1 LEU 137 HG 0.03 -0.00 -0.19 -0.04 1.64 1.43 1n0eE1 LEU 137 HD13 0.11 -0.02 -0.18 -0.04 0.93 0.79 1n0eE1 LEU 137 HD23 0.01 0.02 -0.47 -0.04 0.89 0.41 1n0eE1 GLU 138 H 0.05 0.53 0.30 -0.55 8.60 8.93 1n0eE1 GLU 138 HA 0.06 0.35 1.16 -0.75 4.29 5.10 1n0eE1 GLU 138 HB2 0.31 -0.08 0.07 -0.04 2.09 2.36 1n0eE1 GLU 138 HB3 0.10 0.12 -0.06 -0.04 1.99 2.11 1n0eE1 GLU 138 HG2 0.23 0.02 -0.19 -0.04 2.34 2.36 1n0eE1 GLU 138 HG3 0.07 -0.04 -0.22 -0.04 2.34 2.11 1n0eE1 ILE 139 H -0.09 0.89 0.35 -0.55 8.25 8.85 1n0eE1 ILE 139 HA 0.07 0.07 0.94 -0.75 4.18 4.50 1n0eE1 ILE 139 HB -0.08 0.12 0.12 -0.04 1.89 2.01 1n0eE1 ILE 139 HG12 -0.01 -0.06 -0.23 -0.04 1.49 1.14 1n0eE1 ILE 139 HG13 -0.03 0.02 -0.30 -0.04 1.21 0.86 1n0eE1 ILE 139 HG23 -0.01 -0.04 -0.22 -0.04 0.93 0.62 1n0eE1 ILE 139 HD13 -0.06 -0.02 -0.20 -0.04 0.88 0.55 1n0eE1 TRP 140 H 0.23 0.42 0.32 -0.55 7.97 8.40 1n0eE1 TRP 140 HA -0.01 0.37 1.21 -0.75 4.62 5.43 1n0eE1 TRP 140 HB2 -0.14 -0.06 0.02 -0.04 3.23 3.01 1n0eE1 TRP 140 HB3 0.06 0.04 0.00 -0.04 3.23 3.30 1n0eE1 TRP 140 HD1 -0.19 0.06 -0.38 -0.04 7.22 6.68 1n0eE1 TRP 140 HE1 -0.07 -0.06 -0.14 -0.04 10.20 9.89 1n0eE1 TRP 140 HE3 0.12 -0.09 -0.11 -0.04 7.59 7.46 1n0eE1 TRP 140 HZ2 -0.22 -0.06 -0.10 -0.04 7.44 7.02 1n0eE1 TRP 140 HZ3 0.03 0.01 -0.08 -0.04 7.13 7.05 1n0eE1 TRP 140 HH2 -0.65 -0.07 -0.04 -0.04 7.19 6.40 1n0eE1 ASP 141 H 0.26 0.31 0.21 -0.55 8.40 8.64 1n0eE1 ASP 141 HA 0.11 0.08 0.62 -0.75 4.63 4.69 1n0eE1 ASP 141 HB2 0.09 0.34 0.07 -0.04 2.71 3.16 1n0eE1 ASP 141 HB3 0.18 -0.06 0.23 -0.04 2.70 3.01 1n0eE1 LYS 142 H 0.11 0.67 0.32 -0.55 8.42 8.97 1n0eE1 LYS 142 HA 0.15 0.04 0.26 -0.75 4.32 4.02 1n0eE1 LYS 142 HB2 0.08 0.09 -0.05 -0.04 1.87 1.94 1n0eE1 LYS 142 HB3 0.08 -0.03 0.16 -0.04 1.79 1.95 1n0eE1 LYS 142 HG2 0.07 -0.02 -0.16 -0.04 1.46 1.31 1n0eE1 LYS 142 HG3 0.09 -0.01 -0.03 -0.04 1.46 1.47 1n0eE1 LYS 142 HD2 0.05 0.00 -0.03 -0.04 1.69 1.67 1n0eE1 LYS 142 HD3 0.05 0.00 0.00 -0.04 1.68 1.69 1n0eE1 LYS 142 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 1n0eE1 LYS 142 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 1n0eE1 LYS 143 H 0.10 0.14 -0.09 -0.55 8.42 8.02 1n0eE1 LYS 143 HA 0.07 0.06 0.38 -0.75 4.32 4.08 1n0eE1 LYS 143 HB2 0.06 0.02 0.14 -0.04 1.87 2.05 1n0eE1 LYS 143 HB3 0.09 -0.01 0.13 -0.04 1.79 1.95 1n0eE1 LYS 143 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 1n0eE1 LYS 143 HG3 0.07 0.02 -0.19 -0.04 1.46 1.31 1n0eE1 LYS 143 HD2 0.04 -0.03 0.05 -0.04 1.69 1.71 1n0eE1 LYS 143 HD3 0.04 -0.00 0.03 -0.04 1.68 1.70 1n0eE1 LYS 143 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1n0eE1 LYS 143 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1n0eE1 LEU 144 H 0.17 0.12 -0.10 -0.55 8.37 8.01 1n0eE1 LEU 144 HA 0.18 0.01 0.38 -0.75 4.35 4.16 1n0eE1 LEU 144 HB2 0.30 0.01 0.18 -0.04 1.64 2.08 1n0eE1 LEU 144 HB3 0.47 0.12 0.00 -0.04 1.64 2.19 1n0eE1 LEU 144 HG 0.17 -0.02 0.06 -0.04 1.64 1.80 1n0eE1 LEU 144 HD13 0.11 -0.03 0.03 -0.04 0.93 1.00 1n0eE1 LEU 144 HD23 0.10 0.06 0.04 -0.04 0.89 1.05 1n0eE1 TYR 145 H 0.34 0.52 -0.28 -0.55 8.29 8.32 1n0eE1 TYR 145 HA -0.62 0.07 0.45 -0.75 4.56 3.70 1n0eE1 TYR 145 HB2 -0.19 0.01 0.01 -0.04 3.06 2.86 1n0eE1 TYR 145 HB3 -0.11 0.09 0.08 -0.04 2.98 2.99 1n0eE1 TYR 145 HD2 -1.41 0.02 -0.07 -0.04 7.15 5.66 1n0eE1 TYR 145 HE2 -0.38 -0.01 -0.09 -0.04 6.85 6.34 1n0eE1 GLU 146 H 0.04 0.58 -0.01 -0.55 8.60 8.67 1n0eE1 GLU 146 HA -0.26 0.01 0.43 -0.75 4.29 3.72 1n0eE1 GLU 146 HB2 -0.00 0.08 0.15 -0.04 2.09 2.28 1n0eE1 GLU 146 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.91 1n0eE1 GLU 146 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.24 1n0eE1 GLU 146 HG3 0.06 0.39 0.14 -0.04 2.34 2.90 1n0eE1 ASP 147 H 0.02 0.56 -0.17 -0.55 8.40 8.27 1n0eE1 ASP 147 HA -0.02 0.02 0.47 -0.75 4.63 4.35 1n0eE1 ASP 147 HB2 0.10 0.12 0.12 -0.04 2.71 3.00 1n0eE1 ASP 147 HB3 0.05 -0.05 -0.00 -0.04 2.70 2.66 1n0eE1 TYR 148 H 0.08 0.55 -0.16 -0.55 8.29 8.21 1n0eE1 TYR 148 HA 0.00 -0.06 0.36 -0.75 4.56 4.10 1n0eE1 TYR 148 HB2 0.13 0.03 0.13 -0.04 3.06 3.31 1n0eE1 TYR 148 HB3 -0.40 0.14 0.22 -0.04 2.98 2.90 1n0eE1 TYR 148 HD2 -0.11 0.01 -0.09 -0.04 7.15 6.92 1n0eE1 TYR 148 HE2 0.08 -0.05 -0.07 -0.04 6.85 6.77 1n0eE1 LEU 149 H -0.27 0.52 -0.17 -0.55 8.37 7.91 1n0eE1 LEU 149 HA -0.31 0.00 0.36 -0.75 4.35 3.65 1n0eE1 LEU 149 HB2 -0.46 0.09 0.15 -0.04 1.64 1.37 1n0eE1 LEU 149 HB3 -0.24 -0.01 -0.06 -0.04 1.64 1.28 1n0eE1 LEU 149 HG -0.21 -0.03 0.00 -0.04 1.64 1.36 1n0eE1 LEU 149 HD13 -0.33 0.01 -0.06 -0.04 0.93 0.50 1n0eE1 LEU 149 HD23 -0.54 -0.03 -0.06 -0.04 0.89 0.23 1n0eE1 ALA 150 H -0.15 0.41 -0.25 -0.55 8.40 7.87 1n0eE1 ALA 150 HA -0.10 -0.09 0.44 -0.75 4.34 3.84 1n0eE1 ALA 150 HB3 -0.06 -0.02 0.14 -0.04 1.41 1.42 1n0eE1 ASN 151 H -0.12 0.53 -0.16 -0.55 8.53 8.23 1n0eE1 ASN 151 HA -0.08 -0.03 0.52 -0.75 4.76 4.41 1n0eE1 ASN 151 HB2 -0.12 0.10 0.14 -0.04 2.88 2.95 1n0eE1 ASN 151 HB3 -0.07 -0.19 0.18 -0.04 2.79 2.67 1n0eE1 ASN 151 HD21 0.02 -0.10 -0.04 -0.04 7.03 6.87 1n0eE1 ASN 151 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 1n0eE1 SER 152 H -0.14 -0.08 0.07 -0.55 8.46 7.76 1n0eE1 SER 152 HA -0.19 -0.20 0.45 -0.75 4.49 3.79 1n0eE1 SER 152 HB2 -0.72 -0.07 -0.07 -0.04 3.95 3.06 1n0eE1 SER 152 HB3 -0.35 0.55 -0.19 -0.04 3.93 3.90 1n0eE1 GLU 153 H -0.08 -0.00 0.12 -0.55 8.60 8.08 1n0eE1 GLU 153 HA -0.06 0.11 0.46 -0.75 4.29 4.05 1n0eE1 GLU 153 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 1n0eE1 GLU 153 HB3 -0.03 -0.14 0.14 -0.04 1.99 1.92 1n0eE1 GLU 153 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1n0eE1 GLU 153 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.23 1n0eE1 SER 154 H -0.03 0.03 0.16 -0.55 8.46 8.07 1n0eE1 SER 154 HA -0.04 0.25 0.45 -0.75 4.49 4.39 1n0eE1 SER 154 HB2 -0.02 -0.06 0.19 -0.04 3.95 4.02 1n0eE1 SER 154 HB3 -0.03 0.15 0.17 -0.04 3.93 4.17 1n0eE1 LEU 155 H -0.02 0.18 0.19 -0.55 8.37 8.17 1n0eE1 LEU 155 HA -0.01 0.16 0.45 -0.75 4.35 4.21 1n0eE1 LEU 155 HB2 -0.01 0.09 0.15 -0.04 1.64 1.82 1n0eE1 LEU 155 HB3 -0.01 -0.07 0.16 -0.04 1.64 1.67 1n0eE1 LEU 155 HG -0.00 -0.01 -0.14 -0.04 1.64 1.45 1n0eE1 LEU 155 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1n0eE1 LEU 155 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 1n0eE1 GLU 156 H -0.01 0.07 -0.02 -0.55 8.60 8.08 1n0eE1 GLU 156 HA -0.01 0.13 0.38 -0.75 4.29 4.04 1n0eE1 GLU 156 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.05 1n0eE1 GLU 156 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.00 1n0eE1 GLU 156 HG2 -0.01 0.05 0.02 -0.04 2.34 2.37 1n0eE1 GLU 156 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 1n0eE1 THR 157 H -0.01 -0.02 -0.31 -0.55 8.28 7.39 1n0eE1 THR 157 HA -0.01 0.09 0.32 -0.75 4.39 4.04 1n0eE1 THR 157 HB -0.02 0.03 0.07 -0.04 4.32 4.36 1n0eE1 THR 157 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 1n0eE1 VAL 158 H -0.01 0.50 -0.17 -0.55 8.24 8.02 1n0eE1 VAL 158 HA -0.00 0.01 0.32 -0.75 4.13 3.71 1n0eE1 VAL 158 HB 0.00 0.07 0.10 -0.04 2.12 2.24 1n0eE1 VAL 158 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.79 1n0eE1 VAL 158 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 1n0eE1 ALA 159 H 0.00 0.50 -0.23 -0.55 8.40 8.12 1n0eE1 ALA 159 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1n0eE1 ALA 159 HB3 0.00 0.00 0.09 -0.04 1.41 1.47 1n0eE1 GLU 160 H -0.00 0.53 -0.18 -0.55 8.60 8.41 1n0eE1 GLU 160 HA -0.00 -0.01 0.37 -0.75 4.29 3.89 1n0eE1 GLU 160 HB2 -0.00 0.05 0.14 -0.04 2.09 2.23 1n0eE1 GLU 160 HB3 -0.00 0.07 0.06 -0.04 1.99 2.08 1n0eE1 GLU 160 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.23 1n0eE1 GLU 160 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1n0eE1 ARG 161 H 0.00 0.38 -0.50 -0.55 8.46 7.79 1n0eE1 ARG 161 HA 0.00 0.08 0.59 -0.75 4.34 4.26 1n0eE1 ARG 161 HB2 0.00 0.15 0.10 -0.04 1.90 2.11 1n0eE1 ARG 161 HB3 0.00 -0.10 0.11 -0.04 1.80 1.77 1n0eE1 ARG 161 HG2 -0.00 -0.03 -0.05 -0.04 1.67 1.55 1n0eE1 ARG 161 HG3 -0.00 0.18 -0.00 -0.04 1.67 1.80 1n0eE1 ARG 161 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 1n0eE1 ARG 161 HD3 -0.00 -0.06 -0.03 -0.04 3.22 3.08 1n0eE1 MET 162 H 0.00 0.47 -0.31 -0.55 8.47 8.08 1n0eE1 MET 162 HA 0.01 0.04 0.26 -0.75 4.52 4.08 1n0eE1 MET 162 HB2 0.00 0.06 0.10 -0.04 2.15 2.27 1n0eE1 MET 162 HB3 0.00 -0.07 0.07 -0.04 2.03 1.99 1n0eE1 MET 162 HG2 0.01 0.16 0.15 -0.04 2.63 2.90 1n0eE1 MET 162 HG3 0.01 -0.08 0.05 -0.04 2.56 2.50 1n0eE1 MET 162 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05