============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 12 1.000 -0.526 77.408 10.364 -99.200 -91.000 TRP 23 1.040 -16.885 56.556 25.808 -99.200 -91.000 TRP6 23 1.020 -16.245 55.307 23.894 -99.200 -91.000 PHE 35 1.000 -5.615 73.067 24.331 -99.200 -91.000 PHE 47 1.000 -10.718 67.688 22.033 -99.200 -91.000 PHE 48 1.000 -11.087 72.743 15.222 -99.200 -91.000 TYR 59 0.840 -12.213 62.944 23.735 -99.200 -91.000 TYR 64 0.840 -15.871 66.303 35.363 -99.200 -91.000 PHE 65 1.000 -12.013 68.545 27.143 -99.200 -91.000 PHE 69 1.000 -1.408 71.975 27.587 -99.200 -91.000 PHE 76 1.000 3.237 65.187 21.878 -99.200 -91.000 PHE 79 1.000 -1.929 58.264 25.179 -99.200 -91.000 PHE 88 1.000 -4.801 55.891 28.991 -99.200 -91.000 TYR 93 0.840 -3.558 55.289 34.360 -99.200 -91.000 TYR 104 0.840 5.862 60.388 36.684 -99.200 -91.000 TYR 107 0.840 5.019 71.062 28.934 -99.200 -91.000 TYR 109 0.840 -3.080 68.260 35.617 -99.200 -91.000 TYR 115 0.840 -19.976 76.392 27.733 -99.200 -91.000 HIS 123 0.900 -11.931 66.771 11.754 -99.200 -91.000 TYR 134 0.840 -3.831 71.781 39.641 -99.200 -91.000 PHE 140 1.000 7.407 73.880 29.495 -99.200 -91.000 TYR 145 0.840 2.211 66.533 12.969 -99.200 -91.000 TYR 150 0.840 5.397 64.790 17.009 -99.200 -91.000 TYR 151 0.840 10.509 70.108 12.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d36A1 MET 1 HA -0.00 -0.06 0.18 -0.75 4.52 3.89 2d36A1 MET 1 HB2 0.00 -0.04 -0.12 -0.04 2.15 1.95 2d36A1 MET 1 HB3 0.00 0.01 -0.07 -0.04 2.03 1.93 2d36A1 MET 1 HG2 0.00 0.01 -0.00 -0.04 2.63 2.60 2d36A1 MET 1 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 2d36A1 MET 1 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 2d36A1 ALA 2 H -0.00 0.14 0.07 -0.55 8.40 8.06 2d36A1 ALA 2 HA -0.00 0.11 0.75 -0.75 4.34 4.45 2d36A1 ALA 2 HB3 -0.00 0.01 0.17 -0.04 1.41 1.54 2d36A1 GLU 3 H 0.00 0.45 0.06 -0.55 8.60 8.56 2d36A1 GLU 3 HA 0.00 0.11 0.54 -0.75 4.29 4.18 2d36A1 GLU 3 HB2 0.01 0.11 0.04 -0.04 2.09 2.20 2d36A1 GLU 3 HB3 0.01 0.06 0.16 -0.04 1.99 2.18 2d36A1 GLU 3 HG2 0.01 0.08 0.06 -0.04 2.34 2.45 2d36A1 GLU 3 HG3 0.01 -0.06 0.13 -0.04 2.34 2.38 2d36A1 VAL 4 H -0.00 0.13 -0.07 -0.55 8.24 7.75 2d36A1 VAL 4 HA 0.00 0.16 0.70 -0.75 4.13 4.24 2d36A1 VAL 4 HB -0.01 0.02 0.03 -0.04 2.12 2.12 2d36A1 VAL 4 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.94 2d36A1 VAL 4 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 2d36A1 ILE 5 H -0.00 0.13 -0.23 -0.55 8.25 7.60 2d36A1 ILE 5 HA -0.01 0.13 0.39 -0.75 4.18 3.93 2d36A1 ILE 5 HB -0.02 0.06 0.06 -0.04 1.89 1.95 2d36A1 ILE 5 HG12 -0.00 -0.19 0.01 -0.04 1.49 1.27 2d36A1 ILE 5 HG13 -0.01 0.04 -0.12 -0.04 1.21 1.08 2d36A1 ILE 5 HG23 -0.01 0.00 0.00 -0.04 0.93 0.88 2d36A1 ILE 5 HD13 -0.01 0.04 0.06 -0.04 0.88 0.94 2d36A1 LYS 6 H 0.01 0.10 -0.39 -0.55 8.42 7.58 2d36A1 LYS 6 HA 0.02 0.14 0.65 -0.75 4.32 4.37 2d36A1 LYS 6 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2d36A1 LYS 6 HB3 0.02 0.08 -0.12 -0.04 1.79 1.73 2d36A1 LYS 6 HG2 0.03 0.00 0.05 -0.04 1.46 1.51 2d36A1 LYS 6 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 2d36A1 LYS 6 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 2d36A1 LYS 6 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 2d36A1 LYS 6 HE2 0.04 0.01 -0.01 -0.04 2.99 3.00 2d36A1 LYS 6 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 2d36A1 SER 7 H 0.01 0.16 -0.29 -0.55 8.46 7.79 2d36A1 SER 7 HA 0.01 0.07 0.41 -0.75 4.49 4.23 2d36A1 SER 7 HB2 0.01 0.03 0.14 -0.04 3.95 4.08 2d36A1 SER 7 HB3 0.00 0.04 0.17 -0.04 3.93 4.10 2d36A1 ILE 8 H 0.00 0.30 -0.34 -0.55 8.25 7.66 2d36A1 ILE 8 HA 0.01 0.10 0.52 -0.75 4.18 4.06 2d36A1 ILE 8 HB -0.02 0.05 0.08 -0.04 1.89 1.96 2d36A1 ILE 8 HG12 -0.01 0.01 -0.00 -0.04 1.49 1.44 2d36A1 ILE 8 HG13 -0.00 -0.03 -0.04 -0.04 1.21 1.09 2d36A1 ILE 8 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.71 2d36A1 ILE 8 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 2d36A1 MET 9 H 0.02 0.23 -0.21 -0.55 8.47 7.96 2d36A1 MET 9 HA 0.10 0.09 0.46 -0.75 4.52 4.42 2d36A1 MET 9 HB2 0.05 0.07 0.14 -0.04 2.15 2.37 2d36A1 MET 9 HB3 0.09 0.00 0.07 -0.04 2.03 2.16 2d36A1 MET 9 HG2 -0.00 0.18 0.14 -0.04 2.63 2.91 2d36A1 MET 9 HG3 0.02 -0.05 0.06 -0.04 2.56 2.55 2d36A1 MET 9 HE3 0.14 0.01 0.04 -0.04 2.10 2.25 2d36A1 ARG 10 H 0.04 0.26 -0.47 -0.55 8.46 7.74 2d36A1 ARG 10 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 2d36A1 ARG 10 HB2 0.02 0.11 0.12 -0.04 1.90 2.11 2d36A1 ARG 10 HB3 0.00 0.05 -0.05 -0.04 1.80 1.75 2d36A1 ARG 10 HG2 -0.02 -0.17 0.12 -0.04 1.67 1.57 2d36A1 ARG 10 HG3 0.03 0.01 0.02 -0.04 1.67 1.69 2d36A1 ARG 10 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 2d36A1 ARG 10 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2d36A1 LYS 11 H 0.04 0.29 -0.42 -0.55 8.42 7.78 2d36A1 LYS 11 HA -0.02 0.12 0.82 -0.75 4.32 4.48 2d36A1 LYS 11 HB2 0.03 0.06 0.07 -0.04 1.87 1.99 2d36A1 LYS 11 HB3 -0.00 -0.05 0.15 -0.04 1.79 1.85 2d36A1 LYS 11 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 2d36A1 LYS 11 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 2d36A1 LYS 11 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.60 2d36A1 LYS 11 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 2d36A1 LYS 11 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 2d36A1 LYS 11 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2d36A1 PHE 12 H 0.14 0.33 -0.48 -0.55 8.34 7.78 2d36A1 PHE 12 HA -0.03 0.14 0.81 -0.75 4.62 4.78 2d36A1 PHE 12 HB2 -0.01 0.00 0.02 -0.04 3.15 3.13 2d36A1 PHE 12 HB3 0.00 0.04 0.21 -0.04 3.06 3.27 2d36A1 PHE 12 HD2 0.00 -0.02 -0.01 -0.04 7.28 7.21 2d36A1 PHE 12 HE2 0.00 -0.05 -0.01 -0.04 7.38 7.28 2d36A1 PHE 12 HZ 0.00 -0.06 -0.00 -0.04 7.32 7.22 2d36A1 PRO 13 HA -0.17 0.22 0.35 -0.51 4.44 4.34 2d36A1 PRO 13 HB2 -0.19 -0.03 -0.08 -0.04 2.28 1.94 2d36A1 PRO 13 HB3 -0.20 0.00 -0.01 -0.04 2.02 1.77 2d36A1 PRO 13 HG2 -0.38 -0.01 0.11 -0.04 2.03 1.71 2d36A1 PRO 13 HG3 -0.19 -0.00 0.07 -0.04 2.03 1.86 2d36A1 PRO 13 HD2 -0.46 0.03 0.23 -0.04 3.68 3.44 2d36A1 PRO 13 HD3 -0.15 0.28 0.25 -0.04 3.65 3.99 2d36A1 LEU 14 H -0.05 0.57 0.37 -0.55 8.37 8.72 2d36A1 LEU 14 HA -0.11 0.09 0.96 -0.75 4.35 4.54 2d36A1 LEU 14 HB2 0.08 -0.04 0.20 -0.04 1.64 1.83 2d36A1 LEU 14 HB3 0.03 0.15 0.16 -0.04 1.64 1.94 2d36A1 LEU 14 HG -0.06 0.12 -0.45 -0.04 1.64 1.21 2d36A1 LEU 14 HD13 0.18 -0.00 0.05 -0.04 0.93 1.12 2d36A1 LEU 14 HD23 0.12 0.00 0.09 -0.04 0.89 1.06 2d36A1 GLY 15 H 0.02 0.14 0.19 -0.55 8.43 8.23 2d36A1 GLY 15 HA2 0.07 0.14 0.78 -0.51 4.01 4.49 2d36A1 GLY 15 HA3 0.10 0.02 0.40 -0.51 4.01 4.02 2d36A1 VAL 16 H 0.05 0.26 0.34 -0.55 8.24 8.34 2d36A1 VAL 16 HA -0.03 0.33 1.16 -0.75 4.13 4.82 2d36A1 VAL 16 HB -0.43 -0.01 0.07 -0.04 2.12 1.71 2d36A1 VAL 16 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.69 2d36A1 VAL 16 HG23 -0.46 -0.00 -0.02 -0.04 0.95 0.43 2d36A1 ALA 17 H -0.02 0.56 0.47 -0.55 8.40 8.86 2d36A1 ALA 17 HA 0.01 0.11 0.72 -0.75 4.34 4.43 2d36A1 ALA 17 HB3 -0.44 0.01 -0.05 -0.04 1.41 0.89 2d36A1 ILE 18 H -0.33 0.62 0.34 -0.55 8.25 8.33 2d36A1 ILE 18 HA -0.20 0.33 1.02 -0.75 4.18 4.57 2d36A1 ILE 18 HB -0.41 -0.07 0.09 -0.04 1.89 1.46 2d36A1 ILE 18 HG12 -0.09 0.06 -0.19 -0.04 1.49 1.23 2d36A1 ILE 18 HG13 -0.01 -0.08 -0.47 -0.04 1.21 0.60 2d36A1 ILE 18 HG23 -0.76 0.00 -0.28 -0.04 0.93 -0.15 2d36A1 ILE 18 HD13 -0.49 -0.02 -0.28 -0.04 0.88 0.05 2d36A1 VAL 19 H -0.32 0.54 0.30 -0.55 8.24 8.20 2d36A1 VAL 19 HA -0.28 0.30 1.16 -0.75 4.13 4.55 2d36A1 VAL 19 HB -0.63 0.08 0.01 -0.04 2.12 1.55 2d36A1 VAL 19 HG13 -0.87 -0.03 -0.10 -0.04 0.97 -0.07 2d36A1 VAL 19 HG23 -0.93 0.02 0.00 -0.04 0.95 -0.00 2d36A1 THR 20 H -0.02 0.56 0.43 -0.55 8.28 8.71 2d36A1 THR 20 HA 0.14 0.24 1.20 -0.75 4.39 5.21 2d36A1 THR 20 HB 0.11 0.09 0.21 -0.04 4.32 4.68 2d36A1 THR 20 HG23 -0.06 -0.04 -0.17 -0.04 1.22 0.91 2d36A1 THR 21 H 0.13 0.67 0.38 -0.55 8.28 8.90 2d36A1 THR 21 HA 0.16 -0.02 0.19 -0.75 4.39 3.96 2d36A1 THR 21 HB 0.35 0.07 0.08 -0.04 4.32 4.79 2d36A1 THR 21 HG23 -0.22 -0.01 -0.30 -0.04 1.22 0.65 2d36A1 ASN 22 H 0.11 0.21 0.05 -0.55 8.53 8.35 2d36A1 ASN 22 HA 0.01 0.19 0.64 -0.75 4.76 4.85 2d36A1 ASN 22 HB2 0.02 0.05 -0.41 -0.04 2.88 2.49 2d36A1 ASN 22 HB3 0.08 0.08 0.12 -0.04 2.79 3.03 2d36A1 ASN 22 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 2d36A1 ASN 22 HD22 -0.01 0.15 -0.07 -0.04 7.74 7.76 2d36A1 TRP 23 H 0.17 0.86 -0.02 -0.55 7.97 8.43 2d36A1 TRP 23 HA -0.04 0.18 0.74 -0.75 4.62 4.75 2d36A1 TRP 23 HB2 -0.11 -0.01 -0.09 -0.04 3.23 2.97 2d36A1 TRP 23 HB3 -0.07 0.09 0.14 -0.04 3.23 3.34 2d36A1 TRP 23 HD1 -0.04 0.08 -0.09 -0.04 7.22 7.13 2d36A1 TRP 23 HE1 -0.03 0.01 -0.11 -0.04 10.20 10.03 2d36A1 TRP 23 HE3 -0.06 0.02 -0.05 -0.04 7.59 7.46 2d36A1 TRP 23 HZ2 -0.02 -0.01 -0.11 -0.04 7.44 7.26 2d36A1 TRP 23 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 2d36A1 TRP 23 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.08 2d36A1 LYS 24 H 0.10 0.27 0.05 -0.55 8.42 8.28 2d36A1 LYS 24 HA -0.03 0.04 0.32 -0.75 4.32 3.89 2d36A1 LYS 24 HB2 -0.47 0.14 -0.06 -0.04 1.87 1.44 2d36A1 LYS 24 HB3 -0.19 -0.01 0.21 -0.04 1.79 1.77 2d36A1 LYS 24 HG2 -0.04 0.00 0.06 -0.04 1.46 1.43 2d36A1 LYS 24 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 2d36A1 LYS 24 HD2 -0.35 0.01 -0.10 -0.04 1.69 1.21 2d36A1 LYS 24 HD3 -0.25 -0.02 -0.01 -0.04 1.68 1.35 2d36A1 LYS 24 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.01 2d36A1 LYS 24 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 2d36A1 GLY 25 H -0.01 0.08 -0.32 -0.55 8.43 7.63 2d36A1 GLY 25 HA2 -0.03 -0.01 0.24 -0.51 4.01 3.69 2d36A1 GLY 25 HA3 -0.07 0.14 0.52 -0.51 4.01 4.09 2d36A1 GLU 26 H -0.12 0.56 -0.63 -0.55 8.60 7.85 2d36A1 GLU 26 HA -0.07 0.06 0.66 -0.75 4.29 4.20 2d36A1 GLU 26 HB2 -0.19 0.03 0.05 -0.04 2.09 1.94 2d36A1 GLU 26 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 2d36A1 GLU 26 HG2 0.07 0.11 -0.26 -0.04 2.34 2.22 2d36A1 GLU 26 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.24 2d36A1 LEU 27 H -0.13 0.17 0.16 -0.55 8.37 8.02 2d36A1 LEU 27 HA -0.22 0.17 0.74 -0.75 4.35 4.29 2d36A1 LEU 27 HB2 -0.65 -0.05 0.16 -0.04 1.64 1.07 2d36A1 LEU 27 HB3 -1.58 0.01 0.01 -0.04 1.64 0.05 2d36A1 LEU 27 HG -0.27 0.04 0.06 -0.04 1.64 1.43 2d36A1 LEU 27 HD13 -0.68 -0.01 -0.03 -0.04 0.93 0.16 2d36A1 LEU 27 HD23 -0.23 -0.01 -0.11 -0.04 0.89 0.49 2d36A1 VAL 28 H 0.02 0.57 0.39 -0.55 8.24 8.67 2d36A1 VAL 28 HA 0.36 0.17 0.88 -0.75 4.13 4.78 2d36A1 VAL 28 HB 0.14 0.03 0.07 -0.04 2.12 2.32 2d36A1 VAL 28 HG13 0.29 0.02 -0.26 -0.04 0.97 0.97 2d36A1 VAL 28 HG23 -0.05 -0.00 -0.11 -0.04 0.95 0.75 2d36A1 GLY 29 H 0.37 0.31 0.25 -0.55 8.43 8.81 2d36A1 GLY 29 HA2 0.18 0.28 0.67 -0.51 4.01 4.64 2d36A1 GLY 29 HA3 0.17 -0.05 0.37 -0.51 4.01 3.99 2d36A1 MET 30 H -0.03 0.47 0.32 -0.55 8.47 8.68 2d36A1 MET 30 HA 0.19 0.29 0.64 -0.75 4.52 4.88 2d36A1 MET 30 HB2 0.06 0.10 0.21 -0.04 2.15 2.47 2d36A1 MET 30 HB3 0.12 0.06 0.01 -0.04 2.03 2.18 2d36A1 MET 30 HG2 0.05 -0.03 -0.06 -0.04 2.63 2.55 2d36A1 MET 30 HG3 -0.08 -0.05 -0.18 -0.04 2.56 2.20 2d36A1 MET 30 HE3 0.05 -0.00 -0.07 -0.04 2.10 2.03 2d36A1 THR 31 H 0.11 0.64 0.22 -0.55 8.28 8.71 2d36A1 THR 31 HA 0.04 0.13 0.79 -0.75 4.39 4.60 2d36A1 THR 31 HB 0.07 0.02 0.10 -0.04 4.32 4.48 2d36A1 THR 31 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.18 2d36A1 VAL 32 H -0.07 0.69 0.51 -0.55 8.24 8.82 2d36A1 VAL 32 HA -0.04 0.18 0.85 -0.75 4.13 4.37 2d36A1 VAL 32 HB -0.02 -0.18 0.17 -0.04 2.12 2.05 2d36A1 VAL 32 HG13 -0.23 0.06 -0.13 -0.04 0.97 0.63 2d36A1 VAL 32 HG23 -0.18 0.01 -0.03 -0.04 0.95 0.70 2d36A1 ASN 33 H -0.03 0.18 0.16 -0.55 8.53 8.29 2d36A1 ASN 33 HA -0.02 0.39 0.91 -0.75 4.76 5.29 2d36A1 ASN 33 HB2 -0.00 0.09 0.17 -0.04 2.88 3.10 2d36A1 ASN 33 HB3 -0.18 -0.03 -0.01 -0.04 2.79 2.53 2d36A1 ASN 33 HD21 0.04 -0.02 -0.01 -0.04 7.03 6.99 2d36A1 ASN 33 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 2d36A1 THR 34 H 0.01 -0.01 0.02 -0.55 8.28 7.75 2d36A1 THR 34 HA -0.15 0.30 0.84 -0.75 4.39 4.63 2d36A1 THR 34 HB -0.72 0.01 0.18 -0.04 4.32 3.76 2d36A1 THR 34 HG23 0.10 0.00 -0.08 -0.04 1.22 1.20 2d36A1 PHE 35 H 0.12 0.03 -0.09 -0.55 8.34 7.85 2d36A1 PHE 35 HA -0.00 0.36 0.83 -0.75 4.62 5.06 2d36A1 PHE 35 HB2 -0.08 -0.08 0.02 -0.04 3.15 2.97 2d36A1 PHE 35 HB3 -0.01 0.01 -0.03 -0.04 3.06 2.99 2d36A1 PHE 35 HD2 0.12 0.00 -0.21 -0.04 7.28 7.16 2d36A1 PHE 35 HE2 0.26 -0.02 -0.15 -0.04 7.38 7.42 2d36A1 PHE 35 HZ 0.26 -0.01 -0.14 -0.04 7.32 7.39 2d36A1 ASN 36 H -0.72 0.57 0.38 -0.55 8.53 8.21 2d36A1 ASN 36 HA -0.42 0.04 0.41 -0.75 4.76 4.04 2d36A1 ASN 36 HB2 -0.20 0.06 -0.41 -0.04 2.88 2.29 2d36A1 ASN 36 HB3 -0.19 0.03 -0.16 -0.04 2.79 2.43 2d36A1 ASN 36 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 2d36A1 ASN 36 HD22 -0.05 0.00 -0.05 -0.04 7.74 7.60 2d36A1 SER 37 H -0.18 0.14 0.13 -0.55 8.46 8.00 2d36A1 SER 37 HA -0.13 0.11 0.91 -0.75 4.49 4.62 2d36A1 SER 37 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.95 2d36A1 SER 37 HB3 -0.05 -0.00 0.11 -0.04 3.93 3.94 2d36A1 LEU 38 H -0.05 0.53 0.30 -0.55 8.37 8.59 2d36A1 LEU 38 HA -0.03 0.17 0.81 -0.75 4.35 4.54 2d36A1 LEU 38 HB2 -0.02 -0.03 -0.21 -0.04 1.64 1.35 2d36A1 LEU 38 HB3 -0.02 0.03 -0.20 -0.04 1.64 1.42 2d36A1 LEU 38 HG -0.00 0.01 -0.28 -0.04 1.64 1.33 2d36A1 LEU 38 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2d36A1 LEU 38 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.70 2d36A1 SER 39 H -0.03 0.44 0.27 -0.55 8.46 8.59 2d36A1 SER 39 HA -0.02 0.06 0.63 -0.75 4.49 4.40 2d36A1 SER 39 HB2 -0.02 0.10 -0.15 -0.04 3.95 3.84 2d36A1 SER 39 HB3 -0.06 -0.09 -0.06 -0.04 3.93 3.68 2d36A1 LEU 40 H -0.02 0.09 0.10 -0.55 8.37 7.99 2d36A1 LEU 40 HA -0.02 0.16 0.81 -0.75 4.35 4.54 2d36A1 LEU 40 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 2d36A1 LEU 40 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.59 2d36A1 LEU 40 HG -0.01 -0.04 -0.18 -0.04 1.64 1.36 2d36A1 LEU 40 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 2d36A1 LEU 40 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.82 2d36A1 ASN 41 H -0.02 0.08 -0.04 -0.55 8.53 8.01 2d36A1 ASN 41 HA -0.02 0.12 0.64 -0.75 4.76 4.74 2d36A1 ASN 41 HB2 -0.01 -0.05 -0.10 -0.04 2.88 2.67 2d36A1 ASN 41 HB3 -0.01 0.01 0.13 -0.04 2.79 2.88 2d36A1 ASN 41 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 2d36A1 ASN 41 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.66 2d36A1 PRO 42 HA -0.04 0.14 0.26 -0.51 4.44 4.30 2d36A1 PRO 42 HB2 -0.13 0.09 -0.14 -0.04 2.28 2.05 2d36A1 PRO 42 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 2d36A1 PRO 42 HG2 -0.19 0.01 -0.05 -0.04 2.03 1.76 2d36A1 PRO 42 HG3 -0.04 0.04 0.02 -0.04 2.03 2.02 2d36A1 PRO 42 HD2 -0.04 0.07 0.30 -0.04 3.68 3.98 2d36A1 PRO 42 HD3 -0.01 0.10 0.13 -0.04 3.65 3.83 2d36A1 PRO 43 HA -0.04 0.30 0.50 -0.51 4.44 4.69 2d36A1 PRO 43 HB2 -0.02 -0.07 0.17 -0.04 2.28 2.33 2d36A1 PRO 43 HB3 -0.02 0.08 0.17 -0.04 2.02 2.21 2d36A1 PRO 43 HG2 -0.03 0.08 0.19 -0.04 2.03 2.23 2d36A1 PRO 43 HG3 -0.03 0.03 0.12 -0.04 2.03 2.12 2d36A1 PRO 43 HD2 -0.05 0.07 0.13 -0.04 3.68 3.79 2d36A1 PRO 43 HD3 -0.03 0.13 0.18 -0.04 3.65 3.88 2d36A1 LEU 44 H -0.07 0.41 0.30 -0.55 8.37 8.47 2d36A1 LEU 44 HA -0.06 0.27 1.01 -0.75 4.35 4.82 2d36A1 LEU 44 HB2 -0.08 -0.10 0.01 -0.04 1.64 1.43 2d36A1 LEU 44 HB3 -0.08 0.03 -0.02 -0.04 1.64 1.52 2d36A1 LEU 44 HG -0.22 0.15 -0.31 -0.04 1.64 1.22 2d36A1 LEU 44 HD13 -0.28 -0.01 -0.14 -0.04 0.93 0.45 2d36A1 LEU 44 HD23 -0.59 0.01 -0.30 -0.04 0.89 -0.03 2d36A1 VAL 45 H 0.09 0.62 0.39 -0.55 8.24 8.78 2d36A1 VAL 45 HA -0.04 0.06 1.02 -0.75 4.13 4.42 2d36A1 VAL 45 HB 0.16 0.05 0.12 -0.04 2.12 2.42 2d36A1 VAL 45 HG13 0.16 -0.02 -0.10 -0.04 0.97 0.97 2d36A1 VAL 45 HG23 0.38 0.00 -0.09 -0.04 0.95 1.19 2d36A1 SER 46 H -0.16 0.63 0.37 -0.55 8.46 8.76 2d36A1 SER 46 HA 0.13 0.27 0.80 -0.75 4.49 4.93 2d36A1 SER 46 HB2 0.02 0.03 0.02 -0.04 3.95 3.98 2d36A1 SER 46 HB3 0.04 -0.04 -0.26 -0.04 3.93 3.63 2d36A1 PHE 47 H -0.26 0.55 0.35 -0.55 8.34 8.42 2d36A1 PHE 47 HA -0.25 0.38 0.21 -0.75 4.62 4.20 2d36A1 PHE 47 HB2 -0.09 -0.11 -0.01 -0.04 3.15 2.90 2d36A1 PHE 47 HB3 0.02 0.04 -0.05 -0.04 3.06 3.03 2d36A1 PHE 47 HD2 -0.18 0.03 -0.32 -0.04 7.28 6.77 2d36A1 PHE 47 HE2 -1.18 0.02 -0.21 -0.04 7.38 5.97 2d36A1 PHE 47 HZ -1.52 0.03 -0.16 -0.04 7.32 5.62 2d36A1 PHE 48 H 0.13 0.12 0.10 -0.55 8.34 8.13 2d36A1 PHE 48 HA -0.04 0.30 1.02 -0.75 4.62 5.14 2d36A1 PHE 48 HB2 0.13 -0.05 0.09 -0.04 3.15 3.28 2d36A1 PHE 48 HB3 0.19 -0.01 -0.06 -0.04 3.06 3.14 2d36A1 PHE 48 HD2 -0.04 0.04 -0.22 -0.04 7.28 7.01 2d36A1 PHE 48 HE2 -0.02 0.01 -0.10 -0.04 7.38 7.22 2d36A1 PHE 48 HZ -0.01 0.02 -0.09 -0.04 7.32 7.19 2d36A1 ALA 49 H 0.08 0.68 0.31 -0.55 8.40 8.92 2d36A1 ALA 49 HA 0.10 0.16 0.82 -0.75 4.34 4.67 2d36A1 ALA 49 HB3 0.00 0.01 -0.22 -0.04 1.41 1.16 2d36A1 ASP 50 H -0.12 0.23 0.13 -0.55 8.40 8.09 2d36A1 ASP 50 HA -1.02 0.19 0.63 -0.75 4.63 3.68 2d36A1 ASP 50 HB2 -0.17 0.11 0.16 -0.04 2.71 2.76 2d36A1 ASP 50 HB3 -0.10 -0.03 0.21 -0.04 2.70 2.73 2d36A1 ARG 51 H -0.22 0.72 0.41 -0.55 8.46 8.82 2d36A1 ARG 51 HA -0.07 -0.04 0.45 -0.75 4.34 3.93 2d36A1 ARG 51 HB2 -0.04 0.04 -0.05 -0.04 1.90 1.81 2d36A1 ARG 51 HB3 -0.04 0.01 -0.00 -0.04 1.80 1.73 2d36A1 ARG 51 HG2 -0.08 -0.04 -0.13 -0.04 1.67 1.37 2d36A1 ARG 51 HG3 -0.04 0.04 -0.60 -0.04 1.67 1.02 2d36A1 ARG 51 HD2 -0.04 -0.06 -0.22 -0.04 3.22 2.86 2d36A1 ARG 51 HD3 -0.03 0.14 -0.42 -0.04 3.22 2.87 2d36A1 MET 52 H -0.06 0.16 0.05 -0.55 8.47 8.07 2d36A1 MET 52 HA -0.01 0.13 0.43 -0.75 4.52 4.31 2d36A1 MET 52 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.15 2d36A1 MET 52 HB3 0.00 0.07 0.04 -0.04 2.03 2.10 2d36A1 MET 52 HG2 -0.00 -0.02 0.15 -0.04 2.63 2.72 2d36A1 MET 52 HG3 0.02 0.03 0.06 -0.04 2.56 2.63 2d36A1 MET 52 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.97 2d36A1 LYS 53 H -0.04 0.00 -0.24 -0.55 8.42 7.59 2d36A1 LYS 53 HA 0.00 0.17 0.54 -0.75 4.32 4.28 2d36A1 LYS 53 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.77 2d36A1 LYS 53 HB3 0.01 0.08 0.10 -0.04 1.79 1.93 2d36A1 LYS 53 HG2 0.01 0.05 -0.00 -0.04 1.46 1.48 2d36A1 LYS 53 HG3 -0.00 -0.09 0.02 -0.04 1.46 1.36 2d36A1 LYS 53 HD2 0.02 -0.01 0.05 -0.04 1.69 1.70 2d36A1 LYS 53 HD3 0.02 0.06 0.04 -0.04 1.68 1.76 2d36A1 LYS 53 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 2d36A1 LYS 53 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 2d36A1 GLY 54 H -0.03 0.18 -0.72 -0.55 8.43 7.32 2d36A1 GLY 54 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 2d36A1 GLY 54 HA3 -0.01 0.13 0.43 -0.51 4.01 4.06 2d36A1 ASN 55 H -0.03 0.33 -0.15 -0.55 8.53 8.14 2d36A1 ASN 55 HA -0.00 0.15 0.34 -0.75 4.76 4.50 2d36A1 ASN 55 HB2 -0.01 -0.07 0.10 -0.04 2.88 2.86 2d36A1 ASN 55 HB3 0.09 0.01 0.04 -0.04 2.79 2.89 2d36A1 ASN 55 HD21 0.03 0.08 0.06 -0.04 7.03 7.15 2d36A1 ASN 55 HD22 0.02 -0.13 0.10 -0.04 7.74 7.69 2d36A1 ASP 56 H -0.04 0.10 -0.45 -0.55 8.40 7.46 2d36A1 ASP 56 HA 0.06 0.10 0.42 -0.75 4.63 4.46 2d36A1 ASP 56 HB2 -0.03 0.02 -0.09 -0.04 2.71 2.56 2d36A1 ASP 56 HB3 -0.05 -0.02 -0.19 -0.04 2.70 2.41 2d36A1 ILE 57 H -0.13 0.23 -0.30 -0.55 8.25 7.51 2d36A1 ILE 57 HA -0.13 0.00 0.14 -0.75 4.18 3.45 2d36A1 ILE 57 HB -0.23 0.19 0.09 -0.04 1.89 1.90 2d36A1 ILE 57 HG12 -0.01 0.01 -0.02 -0.04 1.49 1.44 2d36A1 ILE 57 HG13 -0.05 -0.14 -0.03 -0.04 1.21 0.94 2d36A1 ILE 57 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 2d36A1 ILE 57 HD13 -0.01 0.02 0.06 -0.04 0.88 0.90 2d36A1 PRO 58 HA -2.28 0.04 0.29 -0.51 4.44 1.98 2d36A1 PRO 58 HB2 -1.29 0.05 -0.10 -0.04 2.28 0.90 2d36A1 PRO 58 HB3 -1.03 0.01 -0.04 -0.04 2.02 0.92 2d36A1 PRO 58 HG2 -0.51 0.07 -0.03 -0.04 2.03 1.51 2d36A1 PRO 58 HG3 -1.36 0.02 -0.01 -0.04 2.03 0.65 2d36A1 PRO 58 HD2 -0.35 0.17 -0.47 -0.04 3.68 2.99 2d36A1 PRO 58 HD3 -0.58 0.18 0.06 -0.04 3.65 3.26 2d36A1 TYR 59 H -0.30 0.26 -0.40 -0.55 8.29 7.30 2d36A1 TYR 59 HA -0.00 0.10 0.37 -0.75 4.56 4.27 2d36A1 TYR 59 HB2 -0.06 0.03 -0.01 -0.04 3.06 2.99 2d36A1 TYR 59 HB3 0.03 -0.01 -0.07 -0.04 2.98 2.88 2d36A1 TYR 59 HD2 0.04 0.10 -0.08 -0.04 7.15 7.18 2d36A1 TYR 59 HE2 -0.01 0.04 -0.29 -0.04 6.85 6.55 2d36A1 LYS 60 H -0.04 0.46 -0.05 -0.55 8.42 8.24 2d36A1 LYS 60 HA 0.03 0.04 0.51 -0.75 4.32 4.14 2d36A1 LYS 60 HB2 -0.05 0.09 0.00 -0.04 1.87 1.87 2d36A1 LYS 60 HB3 -0.00 -0.04 -0.04 -0.04 1.79 1.67 2d36A1 LYS 60 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2d36A1 LYS 60 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 2d36A1 LYS 60 HD2 -0.03 -0.07 -0.26 -0.04 1.69 1.28 2d36A1 LYS 60 HD3 -0.01 0.02 -0.11 -0.04 1.68 1.54 2d36A1 LYS 60 HE2 -0.02 0.02 -0.10 -0.04 2.99 2.85 2d36A1 LYS 60 HE3 -0.03 -0.04 -0.14 -0.04 2.99 2.75 2d36A1 GLU 61 H -0.09 0.30 -0.57 -0.55 8.60 7.69 2d36A1 GLU 61 HA 0.06 0.15 0.80 -0.75 4.29 4.54 2d36A1 GLU 61 HB2 0.18 0.07 -0.01 -0.04 2.09 2.30 2d36A1 GLU 61 HB3 0.26 -0.09 0.13 -0.04 1.99 2.25 2d36A1 GLU 61 HG2 0.10 -0.00 -0.13 -0.04 2.34 2.26 2d36A1 GLU 61 HG3 0.04 0.08 -0.16 -0.04 2.34 2.26 2d36A1 SER 62 H 0.05 0.37 -0.15 -0.55 8.46 8.18 2d36A1 SER 62 HA 0.10 0.10 0.99 -0.75 4.49 4.92 2d36A1 SER 62 HB2 0.13 0.10 0.09 -0.04 3.95 4.23 2d36A1 SER 62 HB3 0.14 -0.07 0.27 -0.04 3.93 4.22 2d36A1 LYS 63 H 0.01 0.07 0.27 -0.55 8.42 8.21 2d36A1 LYS 63 HA -0.11 0.20 0.66 -0.75 4.32 4.33 2d36A1 LYS 63 HB2 -0.35 -0.05 0.16 -0.04 1.87 1.59 2d36A1 LYS 63 HB3 -0.63 -0.01 0.07 -0.04 1.79 1.18 2d36A1 LYS 63 HG2 -0.06 0.01 -0.06 -0.04 1.46 1.31 2d36A1 LYS 63 HG3 -0.11 -0.02 0.04 -0.04 1.46 1.33 2d36A1 LYS 63 HD2 -0.12 -0.03 0.02 -0.04 1.69 1.52 2d36A1 LYS 63 HD3 -0.12 0.06 0.05 -0.04 1.68 1.62 2d36A1 LYS 63 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2d36A1 LYS 63 HE3 -0.03 0.07 -0.08 -0.04 2.99 2.91 2d36A1 TYR 64 H 0.10 0.03 0.20 -0.55 8.29 8.07 2d36A1 TYR 64 HA 0.01 0.23 1.12 -0.75 4.56 5.17 2d36A1 TYR 64 HB2 0.06 -0.03 0.05 -0.04 3.06 3.11 2d36A1 TYR 64 HB3 0.01 0.04 0.18 -0.04 2.98 3.18 2d36A1 TYR 64 HD2 0.02 0.08 -0.06 -0.04 7.15 7.14 2d36A1 TYR 64 HE2 0.03 0.00 -0.04 -0.04 6.85 6.80 2d36A1 PHE 65 H 0.02 0.62 0.35 -0.55 8.34 8.78 2d36A1 PHE 65 HA 0.18 0.11 0.48 -0.75 4.62 4.64 2d36A1 PHE 65 HB2 0.22 0.13 0.10 -0.04 3.15 3.56 2d36A1 PHE 65 HB3 0.33 0.11 0.00 -0.04 3.06 3.46 2d36A1 PHE 65 HD2 0.15 0.06 -0.48 -0.04 7.28 6.97 2d36A1 PHE 65 HE2 0.19 0.00 -0.38 -0.04 7.38 7.15 2d36A1 PHE 65 HZ 0.24 -0.01 -0.28 -0.04 7.32 7.22 2d36A1 VAL 66 H 0.25 0.61 0.32 -0.55 8.24 8.87 2d36A1 VAL 66 HA 0.11 0.27 1.14 -0.75 4.13 4.90 2d36A1 VAL 66 HB 0.02 0.06 0.05 -0.04 2.12 2.21 2d36A1 VAL 66 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 2d36A1 VAL 66 HG23 0.03 -0.03 -0.21 -0.04 0.95 0.70 2d36A1 VAL 67 H 0.04 0.64 0.36 -0.55 8.24 8.74 2d36A1 VAL 67 HA -0.33 0.16 0.93 -0.75 4.13 4.14 2d36A1 VAL 67 HB -0.32 -0.09 0.15 -0.04 2.12 1.82 2d36A1 VAL 67 HG13 -1.46 -0.00 -0.20 -0.04 0.97 -0.73 2d36A1 VAL 67 HG23 0.11 0.02 -0.14 -0.04 0.95 0.91 2d36A1 ASN 68 H -0.45 0.75 0.33 -0.55 8.53 8.62 2d36A1 ASN 68 HA -0.24 0.16 1.00 -0.75 4.76 4.93 2d36A1 ASN 68 HB2 -0.35 0.05 0.22 -0.04 2.88 2.77 2d36A1 ASN 68 HB3 -0.27 -0.05 0.02 -0.04 2.79 2.46 2d36A1 ASN 68 HD21 -0.13 0.14 -0.03 -0.04 7.03 6.96 2d36A1 ASN 68 HD22 -0.24 0.36 0.05 -0.04 7.74 7.87 2d36A1 PHE 69 H -0.21 0.70 0.40 -0.55 8.34 8.68 2d36A1 PHE 69 HA -0.28 0.15 0.93 -0.75 4.62 4.67 2d36A1 PHE 69 HB2 -0.60 -0.03 0.18 -0.04 3.15 2.66 2d36A1 PHE 69 HB3 -0.58 0.04 0.04 -0.04 3.06 2.51 2d36A1 PHE 69 HD2 -0.12 0.05 -0.21 -0.04 7.28 6.95 2d36A1 PHE 69 HE2 -0.13 0.01 -0.18 -0.04 7.38 7.03 2d36A1 PHE 69 HZ -0.29 0.00 -0.15 -0.04 7.32 6.84 2d36A1 THR 70 H -0.12 0.36 0.24 -0.55 8.28 8.21 2d36A1 THR 70 HA -0.37 0.08 0.90 -0.75 4.39 4.24 2d36A1 THR 70 HB -0.29 0.04 -0.30 -0.04 4.32 3.72 2d36A1 THR 70 HG23 -0.62 0.01 -0.17 -0.04 1.22 0.40 2d36A1 ASP 71 H 0.10 0.22 0.16 -0.55 8.40 8.34 2d36A1 ASP 71 HA 0.29 0.26 0.92 -0.75 4.63 5.35 2d36A1 ASP 71 HB2 0.21 0.15 0.28 -0.04 2.71 3.31 2d36A1 ASP 71 HB3 0.38 0.01 -0.07 -0.04 2.70 2.98 2d36A1 ASN 72 H -0.11 0.11 -0.07 -0.55 8.53 7.91 2d36A1 ASN 72 HA -0.00 0.19 0.83 -0.75 4.76 5.03 2d36A1 ASN 72 HB2 -0.03 0.12 0.07 -0.04 2.88 3.00 2d36A1 ASN 72 HB3 -0.13 -0.00 0.17 -0.04 2.79 2.78 2d36A1 ASN 72 HD21 -0.03 0.08 -0.03 -0.04 7.03 7.00 2d36A1 ASN 72 HD22 -0.06 0.04 0.01 -0.04 7.74 7.70 2d36A1 GLU 73 H 0.01 0.32 0.11 -0.55 8.60 8.50 2d36A1 GLU 73 HA 0.04 0.09 0.26 -0.75 4.29 3.93 2d36A1 GLU 73 HB2 -0.03 0.02 -0.06 -0.04 2.09 1.98 2d36A1 GLU 73 HB3 -0.16 0.05 0.03 -0.04 1.99 1.87 2d36A1 GLU 73 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 2d36A1 GLU 73 HG3 0.02 -0.02 0.12 -0.04 2.34 2.42 2d36A1 GLU 74 H -0.05 0.09 -0.30 -0.55 8.60 7.80 2d36A1 GLU 74 HA -0.02 0.11 0.36 -0.75 4.29 3.99 2d36A1 GLU 74 HB2 -0.02 0.05 0.06 -0.04 2.09 2.14 2d36A1 GLU 74 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 2d36A1 GLU 74 HG2 -0.03 0.01 -0.30 -0.04 2.34 1.97 2d36A1 GLU 74 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 2d36A1 LEU 75 H -0.15 0.30 -0.28 -0.55 8.37 7.69 2d36A1 LEU 75 HA -0.02 0.09 0.44 -0.75 4.35 4.11 2d36A1 LEU 75 HB2 -0.38 0.15 0.06 -0.04 1.64 1.43 2d36A1 LEU 75 HB3 -0.23 0.01 -0.11 -0.04 1.64 1.27 2d36A1 LEU 75 HG -0.08 -0.04 -0.01 -0.04 1.64 1.46 2d36A1 LEU 75 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.67 2d36A1 LEU 75 HD23 0.05 0.01 -0.05 -0.04 0.89 0.87 2d36A1 PHE 76 H -0.26 0.28 -0.23 -0.55 8.34 7.58 2d36A1 PHE 76 HA 0.00 0.04 0.34 -0.75 4.62 4.24 2d36A1 PHE 76 HB2 -0.39 0.16 0.07 -0.04 3.15 2.96 2d36A1 PHE 76 HB3 -0.00 0.02 -0.07 -0.04 3.06 2.97 2d36A1 PHE 76 HD2 -0.24 -0.02 -0.12 -0.04 7.28 6.86 2d36A1 PHE 76 HE2 -0.06 -0.03 -0.27 -0.04 7.38 6.98 2d36A1 PHE 76 HZ -0.00 0.15 -0.03 -0.04 7.32 7.40 2d36A1 ASN 77 H 0.05 0.34 -0.31 -0.55 8.53 8.07 2d36A1 ASN 77 HA 0.11 0.08 0.45 -0.75 4.76 4.65 2d36A1 ASN 77 HB2 0.03 0.07 0.13 -0.04 2.88 3.06 2d36A1 ASN 77 HB3 0.03 -0.01 -0.02 -0.04 2.79 2.75 2d36A1 ASN 77 HD21 0.12 0.01 -0.05 -0.04 7.03 7.07 2d36A1 ASN 77 HD22 0.03 -0.04 -0.08 -0.04 7.74 7.61 2d36A1 ILE 78 H 0.00 0.38 -0.20 -0.55 8.25 7.89 2d36A1 ILE 78 HA -0.12 0.00 0.43 -0.75 4.18 3.74 2d36A1 ILE 78 HB -0.09 0.06 0.17 -0.04 1.89 1.99 2d36A1 ILE 78 HG12 -0.13 -0.02 0.01 -0.04 1.49 1.31 2d36A1 ILE 78 HG13 -0.07 0.08 0.04 -0.04 1.21 1.22 2d36A1 ILE 78 HG23 -0.64 0.00 -0.14 -0.04 0.93 0.11 2d36A1 ILE 78 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.63 2d36A1 PHE 79 H 0.16 0.48 -0.27 -0.55 8.34 8.15 2d36A1 PHE 79 HA -0.07 0.19 0.52 -0.75 4.62 4.51 2d36A1 PHE 79 HB2 -0.07 0.10 0.00 -0.04 3.15 3.14 2d36A1 PHE 79 HB3 -0.05 -0.16 -0.02 -0.04 3.06 2.79 2d36A1 PHE 79 HD2 -0.14 0.15 -0.18 -0.04 7.28 7.07 2d36A1 PHE 79 HE2 -0.42 -0.02 -0.17 -0.04 7.38 6.73 2d36A1 PHE 79 HZ -1.01 0.01 -0.25 -0.04 7.32 6.03 2d36A1 ALA 80 H 0.06 0.15 -0.56 -0.55 8.40 7.50 2d36A1 ALA 80 HA 0.06 0.13 0.70 -0.75 4.34 4.47 2d36A1 ALA 80 HB3 0.08 -0.02 0.09 -0.04 1.41 1.52 2d36A1 LEU 81 H -0.01 0.23 0.09 -0.55 8.37 8.14 2d36A1 LEU 81 HA 0.01 0.18 0.81 -0.75 4.35 4.60 2d36A1 LEU 81 HB2 0.00 0.08 0.06 -0.04 1.64 1.74 2d36A1 LEU 81 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 2d36A1 LEU 81 HG 0.06 -0.04 -0.06 -0.04 1.64 1.55 2d36A1 LEU 81 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 2d36A1 LEU 81 HD23 0.05 0.02 -0.08 -0.04 0.89 0.83 2d36A1 LYS 82 H -0.08 0.25 0.22 -0.55 8.42 8.26 2d36A1 LYS 82 HA -0.05 0.10 0.63 -0.75 4.32 4.25 2d36A1 LYS 82 HB2 -0.18 0.14 0.15 -0.04 1.87 1.94 2d36A1 LYS 82 HB3 -0.10 -0.02 0.05 -0.04 1.79 1.68 2d36A1 LYS 82 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.31 2d36A1 LYS 82 HG3 -0.11 -0.05 0.09 -0.04 1.46 1.35 2d36A1 LYS 82 HD2 -0.11 -0.00 -0.02 -0.04 1.69 1.51 2d36A1 LYS 82 HD3 -0.07 0.01 0.00 -0.04 1.68 1.58 2d36A1 LYS 82 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2d36A1 LYS 82 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2d36A1 PRO 83 HA -0.01 0.10 0.51 -0.51 4.44 4.53 2d36A1 PRO 83 HB2 -0.01 -0.11 0.03 -0.04 2.28 2.15 2d36A1 PRO 83 HB3 -0.01 0.08 0.14 -0.04 2.02 2.20 2d36A1 PRO 83 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.03 2d36A1 PRO 83 HG3 -0.01 0.08 0.10 -0.04 2.03 2.15 2d36A1 PRO 83 HD2 -0.04 0.06 0.25 -0.04 3.68 3.91 2d36A1 PRO 83 HD3 -0.02 0.21 0.22 -0.04 3.65 4.02 2d36A1 VAL 84 H 0.01 0.17 0.19 -0.55 8.24 8.06 2d36A1 VAL 84 HA 0.00 0.14 0.35 -0.75 4.13 3.87 2d36A1 VAL 84 HB 0.06 -0.05 0.17 -0.04 2.12 2.26 2d36A1 VAL 84 HG13 0.12 0.01 -0.03 -0.04 0.97 1.03 2d36A1 VAL 84 HG23 0.06 0.03 0.10 -0.04 0.95 1.10 2d36A1 LYS 85 H 0.01 0.05 -0.25 -0.55 8.42 7.68 2d36A1 LYS 85 HA 0.04 0.15 0.40 -0.75 4.32 4.16 2d36A1 LYS 85 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 2d36A1 LYS 85 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 2d36A1 LYS 85 HG2 0.00 -0.03 -0.11 -0.04 1.46 1.28 2d36A1 LYS 85 HG3 0.00 0.03 -0.10 -0.04 1.46 1.35 2d36A1 LYS 85 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2d36A1 LYS 85 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 2d36A1 LYS 85 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 2d36A1 LYS 85 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2d36A1 GLU 86 H -0.03 0.49 -0.38 -0.55 8.60 8.13 2d36A1 GLU 86 HA -0.02 0.13 0.69 -0.75 4.29 4.35 2d36A1 GLU 86 HB2 -0.03 -0.04 -0.02 -0.04 2.09 1.97 2d36A1 GLU 86 HB3 -0.05 0.15 0.07 -0.04 1.99 2.11 2d36A1 GLU 86 HG2 -0.05 -0.00 -0.00 -0.04 2.34 2.25 2d36A1 GLU 86 HG3 -0.08 -0.01 -0.09 -0.04 2.34 2.12 2d36A1 ARG 87 H -0.10 0.33 -0.16 -0.55 8.46 7.97 2d36A1 ARG 87 HA -0.39 0.02 0.16 -0.75 4.34 3.38 2d36A1 ARG 87 HB2 -0.28 0.11 0.10 -0.04 1.90 1.79 2d36A1 ARG 87 HB3 -1.19 -0.06 -0.11 -0.04 1.80 0.40 2d36A1 ARG 87 HG2 -0.65 0.03 -0.09 -0.04 1.67 0.93 2d36A1 ARG 87 HG3 -0.26 0.09 -0.09 -0.04 1.67 1.36 2d36A1 ARG 87 HD2 -0.10 -0.02 0.06 -0.04 3.22 3.11 2d36A1 ARG 87 HD3 -0.47 -0.08 -0.03 -0.04 3.22 2.60 2d36A1 PHE 88 H 0.10 0.21 -0.18 -0.55 8.34 7.91 2d36A1 PHE 88 HA 0.01 0.10 0.45 -0.75 4.62 4.42 2d36A1 PHE 88 HB2 -0.08 0.05 0.01 -0.04 3.15 3.09 2d36A1 PHE 88 HB3 -0.18 0.03 0.06 -0.04 3.06 2.92 2d36A1 PHE 88 HD2 -0.26 0.07 -0.10 -0.04 7.28 6.95 2d36A1 PHE 88 HE2 0.00 -0.05 -0.36 -0.04 7.38 6.94 2d36A1 PHE 88 HZ 0.05 0.05 -0.32 -0.04 7.32 7.06 2d36A1 ARG 89 H 0.03 0.27 -0.39 -0.55 8.46 7.81 2d36A1 ARG 89 HA 0.09 0.12 0.69 -0.75 4.34 4.48 2d36A1 ARG 89 HB2 0.00 0.09 0.05 -0.04 1.90 2.00 2d36A1 ARG 89 HB3 0.02 -0.04 0.06 -0.04 1.80 1.80 2d36A1 ARG 89 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 2d36A1 ARG 89 HG3 0.04 -0.01 0.01 -0.04 1.67 1.67 2d36A1 ARG 89 HD2 0.01 0.06 0.08 -0.04 3.22 3.32 2d36A1 ARG 89 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 2d36A1 GLU 90 H -0.04 0.28 -0.16 -0.55 8.60 8.14 2d36A1 GLU 90 HA -0.01 0.11 0.39 -0.75 4.29 4.03 2d36A1 GLU 90 HB2 -0.10 0.12 0.05 -0.04 2.09 2.12 2d36A1 GLU 90 HB3 -0.05 -0.08 0.04 -0.04 1.99 1.86 2d36A1 GLU 90 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.21 2d36A1 GLU 90 HG3 -0.05 0.11 0.00 -0.04 2.34 2.36 2d36A1 ILE 91 H 0.04 0.19 -0.25 -0.55 8.25 7.68 2d36A1 ILE 91 HA 0.03 0.17 0.94 -0.75 4.18 4.56 2d36A1 ILE 91 HB 0.06 -0.11 0.09 -0.04 1.89 1.88 2d36A1 ILE 91 HG12 0.18 0.11 -0.52 -0.04 1.49 1.22 2d36A1 ILE 91 HG13 0.12 -0.09 -0.14 -0.04 1.21 1.05 2d36A1 ILE 91 HG23 -0.03 0.04 -0.20 -0.04 0.93 0.70 2d36A1 ILE 91 HD13 -0.01 0.06 -0.14 -0.04 0.88 0.75 2d36A1 LYS 92 H 0.05 0.06 0.14 -0.55 8.42 8.12 2d36A1 LYS 92 HA 0.00 0.20 0.73 -0.75 4.32 4.50 2d36A1 TYR 93 H -0.13 0.35 0.22 -0.55 8.29 8.18 2d36A1 TYR 93 HA 0.07 0.11 0.73 -0.75 4.56 4.71 2d36A1 TYR 93 HB2 0.12 0.04 -0.09 -0.04 3.06 3.09 2d36A1 TYR 93 HB3 0.21 -0.03 -0.34 -0.04 2.98 2.78 2d36A1 TYR 93 HD2 0.11 0.12 -0.27 -0.04 7.15 7.06 2d36A1 TYR 93 HE2 0.03 0.07 -0.09 -0.04 6.85 6.82 2d36A1 LYS 94 H 0.10 0.49 0.23 -0.55 8.42 8.69 2d36A1 LYS 94 HA -0.14 0.17 0.76 -0.75 4.32 4.36 2d36A1 LYS 94 HB2 -0.04 0.03 0.13 -0.04 1.87 1.94 2d36A1 LYS 94 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 2d36A1 LYS 94 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.33 2d36A1 LYS 94 HG3 -0.07 0.10 -0.20 -0.04 1.46 1.26 2d36A1 LYS 94 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 2d36A1 LYS 94 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 2d36A1 LYS 94 HE2 0.00 -0.00 -0.17 -0.04 2.99 2.78 2d36A1 LYS 94 HE3 -0.13 -0.04 -0.15 -0.04 2.99 2.62 2d36A1 GLU 95 H -0.01 0.11 0.11 -0.55 8.60 8.26 2d36A1 GLU 95 HA 0.07 0.22 0.54 -0.75 4.29 4.37 2d36A1 GLU 95 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 2d36A1 GLU 95 HB3 0.02 -0.01 -0.03 -0.04 1.99 1.93 2d36A1 GLU 95 HG2 0.20 0.04 -0.18 -0.04 2.34 2.36 2d36A1 GLU 95 HG3 0.07 -0.03 -0.04 -0.04 2.34 2.30 2d36A1 GLY 96 H -0.01 0.37 -0.18 -0.55 8.43 8.06 2d36A1 GLY 96 HA2 -0.05 0.15 0.67 -0.51 4.01 4.28 2d36A1 GLY 96 HA3 -0.07 0.01 0.19 -0.51 4.01 3.63 2d36A1 ILE 97 H -0.06 0.14 0.04 -0.55 8.25 7.82 2d36A1 ILE 97 HA -0.15 0.04 0.30 -0.75 4.18 3.62 2d36A1 ILE 97 HB -0.14 0.01 0.08 -0.04 1.89 1.80 2d36A1 ILE 97 HG12 -0.65 0.04 -0.06 -0.04 1.49 0.78 2d36A1 ILE 97 HG13 -0.75 0.00 -0.05 -0.04 1.21 0.38 2d36A1 ILE 97 HG23 -0.30 0.00 -0.02 -0.04 0.93 0.57 2d36A1 ILE 97 HD13 -0.13 0.01 -0.01 -0.04 0.88 0.70 2d36A1 GLY 98 H -0.09 0.17 0.21 -0.55 8.43 8.17 2d36A1 GLY 98 HA2 0.11 0.05 0.35 -0.51 4.01 4.02 2d36A1 GLY 98 HA3 0.24 0.06 0.40 -0.51 4.01 4.20 2d36A1 GLY 99 H 0.00 0.36 -0.18 -0.55 8.43 8.06 2d36A1 GLY 99 HA2 0.02 0.00 0.24 -0.51 4.01 3.76 2d36A1 GLY 99 HA3 0.03 0.10 0.57 -0.51 4.01 4.20 2d36A1 CYS 100 H 0.03 0.33 -0.65 -0.55 8.50 7.66 2d36A1 CYS 100 HA 0.02 0.04 0.02 -0.75 4.58 3.91 2d36A1 CYS 100 HB2 0.02 -0.02 -0.12 -0.04 2.97 2.80 2d36A1 CYS 100 HB3 0.05 0.06 -0.25 -0.04 2.97 2.79 2d36A1 PRO 101 HA 0.07 0.28 0.68 -0.51 4.44 4.96 2d36A1 PRO 101 HB2 0.11 -0.04 -0.19 -0.04 2.28 2.11 2d36A1 PRO 101 HB3 -0.35 0.05 -0.06 -0.04 2.02 1.62 2d36A1 PRO 101 HG2 -0.08 0.02 -0.01 -0.04 2.03 1.91 2d36A1 PRO 101 HG3 -0.68 0.04 -0.01 -0.04 2.03 1.34 2d36A1 PRO 101 HD2 -0.01 -0.01 -0.04 -0.04 3.68 3.58 2d36A1 PRO 101 HD3 -0.12 0.17 -0.10 -0.04 3.65 3.57 2d36A1 ILE 102 H 0.03 0.71 0.23 -0.55 8.25 8.66 2d36A1 ILE 102 HA -0.17 0.09 0.73 -0.75 4.18 4.08 2d36A1 ILE 102 HB -0.19 0.00 -0.02 -0.04 1.89 1.64 2d36A1 ILE 102 HG12 -0.95 -0.03 -0.14 -0.04 1.49 0.32 2d36A1 ILE 102 HG13 -0.26 0.02 -0.39 -0.04 1.21 0.54 2d36A1 ILE 102 HG23 -0.47 0.01 -0.26 -0.04 0.93 0.17 2d36A1 ILE 102 HD13 -0.29 -0.00 -0.23 -0.04 0.88 0.31 2d36A1 LEU 103 H -0.12 0.13 0.04 -0.55 8.37 7.87 2d36A1 LEU 103 HA 0.09 0.20 0.55 -0.75 4.35 4.44 2d36A1 LEU 103 HB2 -0.14 -0.05 -0.00 -0.04 1.64 1.41 2d36A1 LEU 103 HB3 -0.06 -0.04 -0.00 -0.04 1.64 1.49 2d36A1 LEU 103 HG -0.22 0.03 -0.06 -0.04 1.64 1.35 2d36A1 LEU 103 HD13 -0.46 -0.00 -0.13 -0.04 0.93 0.30 2d36A1 LEU 103 HD23 -0.01 0.01 -0.28 -0.04 0.89 0.58 2d36A1 TYR 104 H 0.18 0.56 0.25 -0.55 8.29 8.73 2d36A1 TYR 104 HA -0.02 0.11 0.32 -0.75 4.56 4.21 2d36A1 TYR 104 HB2 -0.01 0.00 -0.14 -0.04 3.06 2.87 2d36A1 TYR 104 HB3 0.00 -0.00 0.09 -0.04 2.98 3.02 2d36A1 TYR 104 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.96 2d36A1 TYR 104 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.75 2d36A1 ASP 105 H 0.08 0.05 -0.11 -0.55 8.40 7.87 2d36A1 ASP 105 HA -0.11 0.19 0.48 -0.75 4.63 4.43 2d36A1 ASP 105 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 2d36A1 ASP 105 HB3 -0.05 -0.09 0.07 -0.04 2.70 2.59 2d36A1 SER 106 H -0.10 0.31 -0.77 -0.55 8.46 7.34 2d36A1 SER 106 HA -0.22 0.03 0.70 -0.75 4.49 4.25 2d36A1 SER 106 HB2 -0.05 0.09 -0.01 -0.04 3.95 3.94 2d36A1 SER 106 HB3 -0.11 0.12 0.16 -0.04 3.93 4.05 2d36A1 TYR 107 H -0.49 0.40 0.40 -0.55 8.29 8.05 2d36A1 TYR 107 HA -0.06 0.10 0.93 -0.75 4.56 4.77 2d36A1 TYR 107 HB2 -0.22 0.12 0.09 -0.04 3.06 3.01 2d36A1 TYR 107 HB3 -0.10 -0.02 0.03 -0.04 2.98 2.85 2d36A1 TYR 107 HD2 -0.35 -0.03 -0.24 -0.04 7.15 6.48 2d36A1 TYR 107 HE2 -0.27 0.03 -0.31 -0.04 6.85 6.26 2d36A1 ALA 108 H -0.22 0.37 0.28 -0.55 8.40 8.28 2d36A1 ALA 108 HA 0.06 0.19 0.58 -0.75 4.34 4.42 2d36A1 ALA 108 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 2d36A1 TYR 109 H -0.12 0.41 0.36 -0.55 8.29 8.39 2d36A1 TYR 109 HA 0.10 0.21 0.59 -0.75 4.56 4.70 2d36A1 TYR 109 HB2 -0.03 0.08 0.13 -0.04 3.06 3.20 2d36A1 TYR 109 HB3 -0.05 -0.01 0.09 -0.04 2.98 2.97 2d36A1 TYR 109 HD2 0.04 0.00 -0.33 -0.04 7.15 6.82 2d36A1 TYR 109 HE2 0.04 0.01 -0.14 -0.04 6.85 6.72 2d36A1 ILE 110 H 0.16 0.54 0.37 -0.55 8.25 8.77 2d36A1 ILE 110 HA 0.04 0.19 1.03 -0.75 4.18 4.69 2d36A1 ILE 110 HB 0.19 -0.07 0.14 -0.04 1.89 2.11 2d36A1 ILE 110 HG12 0.06 0.06 0.10 -0.04 1.49 1.67 2d36A1 ILE 110 HG13 0.26 -0.08 -0.35 -0.04 1.21 1.00 2d36A1 ILE 110 HG23 0.11 0.03 -0.11 -0.04 0.93 0.92 2d36A1 ILE 110 HD13 0.26 -0.00 -0.08 -0.04 0.88 1.02 2d36A1 GLU 111 H 0.10 0.36 0.21 -0.55 8.60 8.73 2d36A1 GLU 111 HA 0.07 0.20 1.02 -0.75 4.29 4.83 2d36A1 GLU 111 HB2 0.07 -0.07 0.08 -0.04 2.09 2.13 2d36A1 GLU 111 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 2d36A1 GLU 111 HG2 0.31 0.04 -0.14 -0.04 2.34 2.50 2d36A1 GLU 111 HG3 0.40 -0.01 -0.10 -0.04 2.34 2.59 2d36A1 ALA 112 H -0.10 0.49 0.36 -0.55 8.40 8.61 2d36A1 ALA 112 HA -0.06 0.17 0.90 -0.75 4.34 4.60 2d36A1 ALA 112 HB3 -0.45 0.00 -0.32 -0.04 1.41 0.60 2d36A1 LYS 113 H -0.02 0.68 0.27 -0.55 8.42 8.79 2d36A1 LYS 113 HA 0.10 0.18 1.03 -0.75 4.32 4.88 2d36A1 LYS 113 HB2 0.23 -0.10 0.04 -0.04 1.87 2.00 2d36A1 LYS 113 HB3 0.09 0.00 0.19 -0.04 1.79 2.03 2d36A1 LYS 113 HG2 0.02 0.29 -0.08 -0.04 1.46 1.64 2d36A1 LYS 113 HG3 -0.15 0.01 0.11 -0.04 1.46 1.39 2d36A1 LYS 113 HD2 0.11 -0.05 0.01 -0.04 1.69 1.72 2d36A1 LYS 113 HD3 0.07 0.01 0.01 -0.04 1.68 1.73 2d36A1 LYS 113 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 2d36A1 LYS 113 HE3 0.05 -0.05 0.01 -0.04 2.99 2.96 2d36A1 LEU 114 H 0.01 0.66 0.26 -0.55 8.37 8.76 2d36A1 LEU 114 HA 0.23 0.02 0.49 -0.75 4.35 4.33 2d36A1 LEU 114 HB2 0.20 0.04 0.00 -0.04 1.64 1.84 2d36A1 LEU 114 HB3 0.06 0.02 0.16 -0.04 1.64 1.84 2d36A1 LEU 114 HG 0.10 -0.10 -0.17 -0.04 1.64 1.43 2d36A1 LEU 114 HD13 0.20 0.02 -0.05 -0.04 0.93 1.06 2d36A1 LEU 114 HD23 0.06 0.04 -0.03 -0.04 0.89 0.92 2d36A1 TYR 115 H 0.23 0.40 0.44 -0.55 8.29 8.81 2d36A1 TYR 115 HA 0.02 0.16 0.86 -0.75 4.56 4.85 2d36A1 TYR 115 HB2 0.04 -0.07 -0.08 -0.04 3.06 2.91 2d36A1 TYR 115 HB3 0.06 -0.00 -0.16 -0.04 2.98 2.84 2d36A1 TYR 115 HD2 0.03 0.01 -0.12 -0.04 7.15 7.02 2d36A1 TYR 115 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 2d36A1 ASP 116 H 0.15 0.36 0.36 -0.55 8.40 8.72 2d36A1 ASP 116 HA -0.04 0.09 0.47 -0.75 4.63 4.40 2d36A1 ASP 116 HB2 -0.13 0.17 -0.17 -0.04 2.71 2.55 2d36A1 ASP 116 HB3 0.12 -0.08 -0.09 -0.04 2.70 2.61 2d36A1 THR 117 H -0.01 0.28 0.24 -0.55 8.28 8.24 2d36A1 THR 117 HA -0.01 0.36 0.66 -0.75 4.39 4.65 2d36A1 THR 117 HB -0.03 -0.05 0.05 -0.04 4.32 4.25 2d36A1 THR 117 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 2d36A1 ILE 118 H -0.03 0.35 0.20 -0.55 8.25 8.22 2d36A1 ILE 118 HA -0.02 0.15 0.92 -0.75 4.18 4.48 2d36A1 ILE 118 HB -0.03 -0.08 0.05 -0.04 1.89 1.79 2d36A1 ILE 118 HG12 -0.00 0.16 -0.40 -0.04 1.49 1.20 2d36A1 ILE 118 HG13 0.00 -0.02 -0.38 -0.04 1.21 0.77 2d36A1 ILE 118 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.81 2d36A1 ILE 118 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 2d36A1 ASP 119 H -0.03 0.19 0.14 -0.55 8.40 8.16 2d36A1 ASP 119 HA -0.04 0.15 0.74 -0.75 4.63 4.73 2d36A1 ASP 119 HB2 -0.02 -0.01 0.17 -0.04 2.71 2.80 2d36A1 ASP 119 HB3 -0.02 0.08 0.00 -0.04 2.70 2.72 2d36A1 VAL 120 H -0.05 0.66 0.33 -0.55 8.24 8.63 2d36A1 VAL 120 HA -0.04 0.11 0.83 -0.75 4.13 4.27 2d36A1 VAL 120 HB -0.13 -0.04 0.08 -0.04 2.12 1.99 2d36A1 VAL 120 HG13 -0.07 -0.01 -0.03 -0.04 0.97 0.83 2d36A1 VAL 120 HG23 -0.08 0.04 -0.27 -0.04 0.95 0.60 2d36A1 GLY 121 H -0.03 0.14 0.08 -0.55 8.43 8.08 2d36A1 GLY 121 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2d36A1 GLY 121 HA3 -0.02 0.01 0.47 -0.51 4.01 3.97 2d36A1 ASP 122 H 0.04 0.12 0.20 -0.55 8.40 8.22 2d36A1 ASP 122 HA 0.02 0.17 0.56 -0.75 4.63 4.63 2d36A1 ASP 122 HB2 0.05 -0.11 0.24 -0.04 2.71 2.84 2d36A1 ASP 122 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 2d36A1 HIS 123 H 0.08 0.53 -0.26 -0.55 8.41 8.22 2d36A1 HIS 123 HA -0.03 0.12 1.00 -0.75 4.63 4.97 2d36A1 HIS 123 HB2 -0.14 0.03 -0.00 -0.04 3.26 3.11 2d36A1 HIS 123 HB3 -0.10 0.02 -0.06 -0.04 3.20 3.02 2d36A1 HIS 123 HD2 0.15 -0.03 -0.46 -0.04 6.97 6.58 2d36A1 HIS 123 HE1 0.03 0.00 -0.04 -0.04 7.75 7.69 2d36A1 SER 124 H -0.02 0.52 0.31 -0.55 8.46 8.72 2d36A1 SER 124 HA -0.05 0.32 0.94 -0.75 4.49 4.95 2d36A1 SER 124 HB2 -0.06 0.02 -0.22 -0.04 3.95 3.65 2d36A1 SER 124 HB3 -0.04 -0.01 -0.14 -0.04 3.93 3.69 2d36A1 ILE 125 H -0.06 0.61 0.29 -0.55 8.25 8.53 2d36A1 ILE 125 HA 0.11 0.20 0.85 -0.75 4.18 4.58 2d36A1 ILE 125 HB -0.01 -0.05 0.14 -0.04 1.89 1.93 2d36A1 ILE 125 HG12 -0.30 0.02 -0.08 -0.04 1.49 1.09 2d36A1 ILE 125 HG13 -0.22 -0.07 -0.09 -0.04 1.21 0.80 2d36A1 ILE 125 HG23 0.16 0.01 -0.19 -0.04 0.93 0.86 2d36A1 ILE 125 HD13 -0.11 0.00 -0.06 -0.04 0.88 0.67 2d36A1 ILE 126 H -0.30 0.70 0.34 -0.55 8.25 8.44 2d36A1 ILE 126 HA -0.12 0.19 0.98 -0.75 4.18 4.48 2d36A1 ILE 126 HB -1.37 -0.03 0.08 -0.04 1.89 0.53 2d36A1 ILE 126 HG12 -0.14 0.06 -0.12 -0.04 1.49 1.25 2d36A1 ILE 126 HG13 -0.19 -0.06 -0.38 -0.04 1.21 0.54 2d36A1 ILE 126 HG23 -0.28 0.01 -0.24 -0.04 0.93 0.38 2d36A1 ILE 126 HD13 -0.32 -0.00 -0.12 -0.04 0.88 0.40 2d36A1 VAL 127 H 0.06 0.58 0.31 -0.55 8.24 8.64 2d36A1 VAL 127 HA 0.13 0.28 0.93 -0.75 4.13 4.72 2d36A1 VAL 127 HB 0.21 -0.06 0.11 -0.04 2.12 2.33 2d36A1 VAL 127 HG13 0.13 0.00 -0.17 -0.04 0.97 0.89 2d36A1 VAL 127 HG23 0.09 0.00 -0.23 -0.04 0.95 0.77 2d36A1 GLY 128 H 0.30 0.62 0.31 -0.55 8.43 9.12 2d36A1 GLY 128 HA2 0.20 0.20 0.86 -0.51 4.01 4.76 2d36A1 GLY 128 HA3 0.07 -0.02 0.14 -0.51 4.01 3.69 2d36A1 GLU 129 H 0.08 0.69 0.22 -0.55 8.60 9.04 2d36A1 GLU 129 HA -0.09 0.16 0.82 -0.75 4.29 4.43 2d36A1 GLU 129 HB2 0.09 0.02 0.10 -0.04 2.09 2.26 2d36A1 GLU 129 HB3 0.05 -0.06 0.12 -0.04 1.99 2.06 2d36A1 GLU 129 HG2 -0.04 0.13 -0.02 -0.04 2.34 2.37 2d36A1 GLU 129 HG3 -0.22 -0.04 -0.06 -0.04 2.34 1.99 2d36A1 VAL 130 H -0.02 0.65 0.36 -0.55 8.24 8.68 2d36A1 VAL 130 HA -0.01 0.02 0.50 -0.75 4.13 3.89 2d36A1 VAL 130 HB -0.01 0.04 0.15 -0.04 2.12 2.26 2d36A1 VAL 130 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 2d36A1 VAL 130 HG23 0.05 -0.00 -0.06 -0.04 0.95 0.90 2d36A1 ILE 131 H -0.00 0.44 0.48 -0.55 8.25 8.62 2d36A1 ILE 131 HA 0.00 0.19 0.86 -0.75 4.18 4.48 2d36A1 ILE 131 HB 0.03 -0.03 0.10 -0.04 1.89 1.95 2d36A1 ILE 131 HG12 0.01 0.04 -0.10 -0.04 1.49 1.40 2d36A1 ILE 131 HG13 0.00 -0.05 -0.17 -0.04 1.21 0.96 2d36A1 ILE 131 HG23 0.06 0.05 -0.15 -0.04 0.93 0.86 2d36A1 ILE 131 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 2d36A1 ASP 132 H -0.00 0.34 0.38 -0.55 8.40 8.57 2d36A1 ASP 132 HA -0.13 0.17 0.14 -0.75 4.63 4.06 2d36A1 ASP 132 HB2 -0.17 -0.03 0.04 -0.04 2.71 2.50 2d36A1 ASP 132 HB3 -0.16 0.08 0.25 -0.04 2.70 2.83 2d36A1 GLY 133 H -0.53 0.35 0.22 -0.55 8.43 7.93 2d36A1 GLY 133 HA2 -0.27 0.10 0.52 -0.51 4.01 3.86 2d36A1 GLY 133 HA3 -0.19 0.06 0.56 -0.51 4.01 3.94 2d36A1 TYR 134 H -0.35 0.39 0.32 -0.55 8.29 8.09 2d36A1 TYR 134 HA -0.13 0.17 0.93 -0.75 4.56 4.78 2d36A1 TYR 134 HB2 -0.29 -0.04 -0.04 -0.04 3.06 2.64 2d36A1 TYR 134 HB3 -0.09 0.10 -0.01 -0.04 2.98 2.93 2d36A1 TYR 134 HD2 -0.41 0.01 -0.07 -0.04 7.15 6.64 2d36A1 TYR 134 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 2d36A1 GLN 135 H 0.03 0.20 0.15 -0.55 8.47 8.31 2d36A1 GLN 135 HA 0.04 0.16 0.96 -0.75 4.36 4.77 2d36A1 GLN 135 HB2 0.02 -0.05 0.13 -0.04 2.15 2.20 2d36A1 GLN 135 HB3 0.05 0.03 0.00 -0.04 2.02 2.07 2d36A1 GLN 135 HG2 0.03 -0.03 0.05 -0.04 2.40 2.41 2d36A1 GLN 135 HG3 0.05 -0.03 0.01 -0.04 2.39 2.37 2d36A1 GLN 135 HE21 0.14 0.55 0.20 -0.04 6.97 7.82 2d36A1 GLN 135 HE22 0.09 -0.01 0.33 -0.04 7.69 8.06 2d36A1 ILE 136 H 0.08 0.56 0.19 -0.55 8.25 8.53 2d36A1 ILE 136 HA 0.06 0.10 0.54 -0.75 4.18 4.12 2d36A1 ILE 136 HB 0.07 0.03 -0.04 -0.04 1.89 1.90 2d36A1 ILE 136 HG12 0.07 -0.00 -0.14 -0.04 1.49 1.38 2d36A1 ILE 136 HG13 0.09 -0.10 -0.44 -0.04 1.21 0.72 2d36A1 ILE 136 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 2d36A1 ILE 136 HD13 0.27 -0.01 -0.20 -0.04 0.88 0.90 2d36A1 ARG 137 H 0.09 0.22 0.25 -0.55 8.46 8.47 2d36A1 ARG 137 HA 0.06 0.10 0.83 -0.75 4.34 4.58 2d36A1 ARG 137 HB2 0.06 0.07 0.11 -0.04 1.90 2.10 2d36A1 ARG 137 HB3 0.16 -0.04 0.09 -0.04 1.80 1.98 2d36A1 ARG 137 HG2 0.13 0.09 -0.13 -0.04 1.67 1.72 2d36A1 ARG 137 HG3 0.07 -0.07 0.11 -0.04 1.67 1.74 2d36A1 ARG 137 HD2 0.07 0.05 0.04 -0.04 3.22 3.33 2d36A1 ARG 137 HD3 0.03 -0.00 0.02 -0.04 3.22 3.22 2d36A1 ASP 138 H 0.07 0.10 0.14 -0.55 8.40 8.16 2d36A1 ASP 138 HA 0.14 0.18 0.57 -0.75 4.63 4.77 2d36A1 ASP 138 HB2 0.01 0.00 -0.04 -0.04 2.71 2.64 2d36A1 ASP 138 HB3 0.04 0.03 0.04 -0.04 2.70 2.76 2d36A1 ASN 139 H 0.06 0.03 0.04 -0.55 8.53 8.11 2d36A1 ASN 139 HA -0.16 0.18 0.81 -0.75 4.76 4.84 2d36A1 PHE 140 H -0.59 0.33 0.16 -0.55 8.34 7.69 2d36A1 PHE 140 HA -0.06 0.13 0.68 -0.75 4.62 4.61 2d36A1 PHE 140 HB2 -0.28 -0.09 -0.04 -0.04 3.15 2.71 2d36A1 PHE 140 HB3 -0.19 0.04 -0.26 -0.04 3.06 2.60 2d36A1 PHE 140 HD2 -0.37 -0.03 -0.50 -0.04 7.28 6.33 2d36A1 PHE 140 HE2 -0.23 0.03 -0.06 -0.04 7.38 7.08 2d36A1 PHE 140 HZ -0.20 -0.01 -0.04 -0.04 7.32 7.03 2d36A1 THR 141 H 0.19 0.14 0.07 -0.55 8.28 8.13 2d36A1 THR 141 HA -0.00 0.24 0.92 -0.75 4.39 4.79 2d36A1 THR 141 HB 0.11 -0.02 0.22 -0.04 4.32 4.58 2d36A1 THR 141 HG23 0.06 0.03 0.00 -0.04 1.22 1.27 2d36A1 PRO 142 HA 0.33 0.02 0.38 -0.51 4.44 4.66 2d36A1 PRO 142 HB2 0.18 0.07 -0.02 -0.04 2.28 2.47 2d36A1 PRO 142 HB3 0.31 0.01 0.05 -0.04 2.02 2.35 2d36A1 PRO 142 HG2 0.07 0.00 0.09 -0.04 2.03 2.15 2d36A1 PRO 142 HG3 0.06 0.06 0.06 -0.04 2.03 2.16 2d36A1 PRO 142 HD2 -0.00 0.09 0.26 -0.04 3.68 3.98 2d36A1 PRO 142 HD3 -0.08 0.21 0.04 -0.04 3.65 3.78 2d36A1 LEU 143 H 0.25 0.15 0.27 -0.55 8.37 8.50 2d36A1 LEU 143 HA 0.17 0.36 0.99 -0.75 4.35 5.11 2d36A1 LEU 143 HB2 0.23 -0.03 0.10 -0.04 1.64 1.90 2d36A1 LEU 143 HB3 0.23 -0.02 -0.01 -0.04 1.64 1.79 2d36A1 LEU 143 HG 0.23 0.15 -0.11 -0.04 1.64 1.88 2d36A1 LEU 143 HD13 0.29 0.02 -0.14 -0.04 0.93 1.05 2d36A1 LEU 143 HD23 0.16 0.01 -0.20 -0.04 0.89 0.82 2d36A1 VAL 144 H 0.17 0.49 0.31 -0.55 8.24 8.66 2d36A1 VAL 144 HA 0.08 0.21 0.98 -0.75 4.13 4.64 2d36A1 VAL 144 HB -0.00 0.04 -0.13 -0.04 2.12 1.98 2d36A1 VAL 144 HG13 0.03 -0.02 -0.30 -0.04 0.97 0.65 2d36A1 VAL 144 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 2d36A1 TYR 145 H 0.10 0.76 0.34 -0.55 8.29 8.95 2d36A1 TYR 145 HA -0.26 0.34 0.89 -0.75 4.56 4.77 2d36A1 TYR 145 HB2 -0.26 -0.07 0.03 -0.04 3.06 2.73 2d36A1 TYR 145 HB3 -0.13 0.07 0.18 -0.04 2.98 3.06 2d36A1 TYR 145 HD2 -0.64 0.04 -0.16 -0.04 7.15 6.35 2d36A1 TYR 145 HE2 -0.17 0.04 -0.16 -0.04 6.85 6.52 2d36A1 MET 146 H -0.38 0.64 0.25 -0.55 8.47 8.43 2d36A1 MET 146 HA -0.25 0.14 0.42 -0.75 4.52 4.08 2d36A1 MET 146 HB2 -0.16 -0.00 -0.25 -0.04 2.15 1.69 2d36A1 MET 146 HB3 -0.15 -0.04 -0.05 -0.04 2.03 1.75 2d36A1 MET 146 HG2 -0.12 0.05 -0.18 -0.04 2.63 2.34 2d36A1 MET 146 HG3 -0.11 0.02 -0.34 -0.04 2.56 2.09 2d36A1 MET 146 HE3 -0.53 -0.02 -0.08 -0.04 2.10 1.43 2d36A1 ASN 147 H -0.24 0.23 0.20 -0.55 8.53 8.18 2d36A1 ASN 147 HA -0.10 -0.01 0.41 -0.75 4.76 4.30 2d36A1 ASN 147 HB2 -0.05 0.11 -0.20 -0.04 2.88 2.69 2d36A1 ASN 147 HB3 -0.01 0.10 0.02 -0.04 2.79 2.86 2d36A1 ASN 147 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 2d36A1 ASN 147 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 2d36A1 ARG 148 H -0.57 0.05 -0.10 -0.55 8.46 7.29 2d36A1 ARG 148 HA -0.06 -0.02 0.22 -0.75 4.34 3.73 2d36A1 ARG 148 HB2 -0.03 0.19 0.15 -0.04 1.90 2.16 2d36A1 ARG 148 HB3 0.04 -0.03 0.16 -0.04 1.80 1.93 2d36A1 ARG 148 HG2 -0.00 -0.10 -0.16 -0.04 1.67 1.36 2d36A1 ARG 148 HG3 -0.01 0.06 -0.24 -0.04 1.67 1.44 2d36A1 ARG 148 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 2d36A1 ARG 148 HD3 0.09 -0.00 -0.00 -0.04 3.22 3.26 2d36A1 LYS 149 H -0.53 0.25 -0.44 -0.55 8.42 7.15 2d36A1 LYS 149 HA -0.12 0.12 0.84 -0.75 4.32 4.40 2d36A1 LYS 149 HB2 -0.13 0.22 -0.02 -0.04 1.87 1.89 2d36A1 LYS 149 HB3 -0.43 -0.03 0.00 -0.04 1.79 1.29 2d36A1 LYS 149 HG2 -0.09 -0.04 -0.06 -0.04 1.46 1.23 2d36A1 LYS 149 HG3 -0.08 0.11 -0.29 -0.04 1.46 1.16 2d36A1 LYS 149 HD2 -0.16 -0.02 -0.03 -0.04 1.69 1.45 2d36A1 LYS 149 HD3 -0.08 -0.06 -0.01 -0.04 1.68 1.49 2d36A1 LYS 149 HE2 0.02 0.11 0.04 -0.04 2.99 3.11 2d36A1 LYS 149 HE3 0.02 -0.08 0.00 -0.04 2.99 2.89 2d36A1 TYR 150 H -0.01 0.19 0.18 -0.55 8.29 8.10 2d36A1 TYR 150 HA 0.06 0.37 0.95 -0.75 4.56 5.18 2d36A1 TYR 150 HB2 0.01 -0.05 0.08 -0.04 3.06 3.06 2d36A1 TYR 150 HB3 0.05 0.01 -0.04 -0.04 2.98 2.95 2d36A1 TYR 150 HD2 -0.04 0.00 -0.13 -0.04 7.15 6.94 2d36A1 TYR 150 HE2 -0.21 0.02 -0.14 -0.04 6.85 6.48 2d36A1 TYR 151 H 0.27 0.55 0.34 -0.55 8.29 8.90 2d36A1 TYR 151 HA 0.06 0.11 0.99 -0.75 4.56 4.95 2d36A1 TYR 151 HB2 -0.00 -0.01 0.09 -0.04 3.06 3.09 2d36A1 TYR 151 HB3 0.01 0.12 0.06 -0.04 2.98 3.14 2d36A1 TYR 151 HD2 -0.04 0.05 -0.08 -0.04 7.15 7.03 2d36A1 TYR 151 HE2 -0.08 0.14 -0.05 -0.04 6.85 6.81 2d36A1 LYS 152 H 0.13 0.08 0.15 -0.55 8.42 8.22 2d36A1 LYS 152 HA 0.11 0.21 0.66 -0.75 4.32 4.55 2d36A1 LYS 152 HB2 0.07 -0.02 -0.03 -0.04 1.87 1.85 2d36A1 LYS 152 HB3 0.06 0.03 0.10 -0.04 1.79 1.94 2d36A1 LYS 152 HG2 0.06 0.02 0.03 -0.04 1.46 1.52 2d36A1 LYS 152 HG3 0.08 -0.03 0.00 -0.04 1.46 1.47 2d36A1 LYS 152 HD2 0.06 -0.03 0.06 -0.04 1.69 1.74 2d36A1 LYS 152 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 2d36A1 LYS 152 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2d36A1 LYS 152 HE3 0.04 -0.01 0.01 -0.04 2.99 3.00 2d36A1 LEU 153 H 0.06 0.19 0.14 -0.55 8.37 8.21 2d36A1 LEU 153 HA 0.04 0.12 0.81 -0.75 4.35 4.56 2d36A1 LEU 153 HB2 0.02 0.02 0.15 -0.04 1.64 1.79 2d36A1 LEU 153 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.54 2d36A1 LEU 153 HG 0.06 0.12 -0.10 -0.04 1.64 1.68 2d36A1 LEU 153 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2d36A1 LEU 153 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 2d36A1 SER 154 H 0.01 0.16 0.04 -0.55 8.46 8.13 2d36A1 SER 154 HA 0.01 0.18 0.54 -0.75 4.49 4.46 2d36A1 SER 154 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 2d36A1 SER 154 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98