============================================================================= 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 40 1.000 4.863 89.260 8.107 -99.200 -91.000 TYR 41 0.840 2.783 93.535 10.617 -99.200 -91.000 PHE 42 1.000 -2.359 84.834 15.254 -99.200 -91.000 TYR 43 0.840 0.139 82.806 11.018 -99.200 -91.000 PHE 44 1.000 7.219 84.447 11.084 -99.200 -91.000 TRP 82 1.040 39.504 65.921 10.928 -99.200 -91.000 TRP6 82 1.020 38.367 66.950 12.734 -99.200 -91.000 PHE 89 1.000 28.723 72.812 10.011 -99.200 -91.000 PHE 90 1.000 30.569 72.618 -0.946 -99.200 -91.000 PHE 93 1.000 25.153 77.134 7.578 -99.200 -91.000 HIS 96 0.900 18.292 75.611 2.969 -99.200 -91.000 TRP 117 1.040 27.542 82.467 13.113 -99.200 -91.000 TRP6 117 1.020 26.737 80.964 11.492 -99.200 -91.000 PHE 120 1.000 22.505 76.086 17.055 -99.200 -91.000 TRP 124 1.040 27.895 73.561 14.884 -99.200 -91.000 TRP6 124 1.020 27.022 75.245 13.468 -99.200 -91.000 TYR 127 0.840 31.450 66.101 18.410 -99.200 -91.000 HIS 148 0.900 37.365 76.173 22.932 -99.200 -91.000 PHE 163 1.000 28.819 81.025 6.214 -99.200 -91.000 PHE 166 1.000 28.351 78.163 0.583 -99.200 -91.000 HIS 184 0.900 46.973 71.492 2.427 -99.200 -91.000 TRP 186 1.040 39.239 72.486 9.093 -99.200 -91.000 TRP6 186 1.020 38.020 71.870 11.024 -99.200 -91.000 TYR 191 0.840 45.000 64.213 11.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g1oA1 GLY 22 HA2 0.24 0.04 0.22 -0.51 4.01 4.01 3g1oA1 GLY 22 HA3 0.11 0.03 0.17 -0.51 4.01 3.81 3g1oA1 ASP 23 H 0.02 0.11 0.18 -0.55 8.40 8.17 3g1oA1 ASP 23 HA 0.00 0.23 0.87 -0.75 4.63 4.98 3g1oA1 ASP 23 HB2 0.03 0.04 -0.00 -0.04 2.71 2.74 3g1oA1 ASP 23 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 3g1oA1 ASP 24 H -0.02 0.13 0.17 -0.55 8.40 8.14 3g1oA1 ASP 24 HA -0.03 0.11 0.63 -0.75 4.63 4.58 3g1oA1 ASP 24 HB2 -0.02 0.02 0.13 -0.04 2.71 2.80 3g1oA1 ASP 24 HB3 -0.02 0.08 0.01 -0.04 2.70 2.73 3g1oA1 ARG 25 H -0.09 0.13 -0.25 -0.55 8.46 7.69 3g1oA1 ARG 25 HA -0.11 0.16 0.37 -0.75 4.34 4.00 3g1oA1 ARG 25 HB2 -0.30 0.06 -0.14 -0.04 1.90 1.49 3g1oA1 ARG 25 HB3 -0.54 0.03 -0.14 -0.04 1.80 1.11 3g1oA1 ARG 25 HG2 0.00 0.03 -0.05 -0.04 1.67 1.61 3g1oA1 ARG 25 HG3 -0.03 -0.02 -0.02 -0.04 1.67 1.56 3g1oA1 ARG 25 HD2 0.05 0.06 -0.00 -0.04 3.22 3.29 3g1oA1 ARG 25 HD3 0.18 0.04 -0.03 -0.04 3.22 3.37 3g1oA1 GLU 26 H -0.36 0.18 -0.37 -0.55 8.60 7.50 3g1oA1 GLU 26 HA -0.19 0.05 0.45 -0.75 4.29 3.85 3g1oA1 GLU 26 HB2 -0.22 0.07 0.14 -0.04 2.09 2.04 3g1oA1 GLU 26 HB3 -0.07 0.11 0.13 -0.04 1.99 2.12 3g1oA1 GLU 26 HG2 0.15 -0.05 -0.10 -0.04 2.34 2.29 3g1oA1 GLU 26 HG3 -0.10 -0.00 0.04 -0.04 2.34 2.23 3g1oA1 LEU 27 H -0.06 0.40 -0.16 -0.55 8.37 8.00 3g1oA1 LEU 27 HA 0.01 -0.00 0.41 -0.75 4.35 4.02 3g1oA1 LEU 27 HB2 -0.02 0.03 0.23 -0.04 1.64 1.83 3g1oA1 LEU 27 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 3g1oA1 LEU 27 HG -0.01 0.08 0.10 -0.04 1.64 1.77 3g1oA1 LEU 27 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3g1oA1 LEU 27 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 3g1oA1 ALA 28 H -0.04 0.79 -0.12 -0.55 8.40 8.47 3g1oA1 ALA 28 HA -0.01 0.00 0.56 -0.75 4.34 4.14 3g1oA1 ALA 28 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3g1oA1 ILE 29 H -0.01 0.56 -0.10 -0.55 8.25 8.16 3g1oA1 ILE 29 HA 0.06 0.06 0.49 -0.75 4.18 4.04 3g1oA1 ILE 29 HB 0.15 0.19 0.17 -0.04 1.89 2.36 3g1oA1 ILE 29 HG12 0.26 -0.08 -0.04 -0.04 1.49 1.59 3g1oA1 ILE 29 HG13 0.04 0.20 0.09 -0.04 1.21 1.51 3g1oA1 ILE 29 HG23 0.06 -0.04 -0.16 -0.04 0.93 0.75 3g1oA1 ILE 29 HD13 0.05 -0.04 -0.06 -0.04 0.88 0.80 3g1oA1 LEU 30 H 0.03 0.58 -0.14 -0.55 8.37 8.29 3g1oA1 LEU 30 HA -0.06 -0.02 0.41 -0.75 4.35 3.92 3g1oA1 LEU 30 HB2 0.02 0.10 0.17 -0.04 1.64 1.88 3g1oA1 LEU 30 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.58 3g1oA1 LEU 30 HG 0.10 0.10 0.04 -0.04 1.64 1.84 3g1oA1 LEU 30 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.89 3g1oA1 LEU 30 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.75 3g1oA1 ALA 31 H -0.00 0.63 -0.09 -0.55 8.40 8.38 3g1oA1 ALA 31 HA -0.01 -0.01 0.44 -0.75 4.34 4.00 3g1oA1 ALA 31 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 3g1oA1 THR 32 H -0.01 0.61 -0.16 -0.55 8.28 8.18 3g1oA1 THR 32 HA -0.01 0.01 0.39 -0.75 4.39 4.02 3g1oA1 THR 32 HB 0.00 0.10 0.15 -0.04 4.32 4.53 3g1oA1 THR 32 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.07 3g1oA1 ALA 33 H -0.02 0.63 -0.21 -0.55 8.40 8.25 3g1oA1 ALA 33 HA -0.03 -0.03 0.40 -0.75 4.34 3.93 3g1oA1 ALA 33 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 3g1oA1 GLU 34 H -0.02 0.62 -0.07 -0.55 8.60 8.58 3g1oA1 GLU 34 HA -0.02 -0.05 0.42 -0.75 4.29 3.90 3g1oA1 GLU 34 HB2 -0.00 -0.00 0.11 -0.04 2.09 2.16 3g1oA1 GLU 34 HB3 -0.00 0.09 0.16 -0.04 1.99 2.20 3g1oA1 GLU 34 HG2 -0.01 0.05 -0.11 -0.04 2.34 2.23 3g1oA1 GLU 34 HG3 0.01 -0.14 0.05 -0.04 2.34 2.21 3g1oA1 ASN 35 H -0.02 0.83 0.02 -0.55 8.53 8.81 3g1oA1 ASN 35 HA -0.03 -0.02 0.44 -0.75 4.76 4.40 3g1oA1 ASN 35 HB2 -0.02 0.11 0.21 -0.04 2.88 3.13 3g1oA1 ASN 35 HB3 -0.02 -0.05 0.02 -0.04 2.79 2.70 3g1oA1 ASN 35 HD21 -0.02 -0.06 -0.07 -0.04 7.03 6.85 3g1oA1 ASN 35 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.58 3g1oA1 LEU 36 H -0.02 0.61 -0.18 -0.55 8.37 8.23 3g1oA1 LEU 36 HA -0.02 -0.01 0.33 -0.75 4.35 3.89 3g1oA1 LEU 36 HB2 -0.03 0.08 0.09 -0.04 1.64 1.74 3g1oA1 LEU 36 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.52 3g1oA1 LEU 36 HG -0.02 0.15 0.09 -0.04 1.64 1.82 3g1oA1 LEU 36 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.70 3g1oA1 LEU 36 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 3g1oA1 LEU 37 H -0.03 0.46 -0.23 -0.55 8.37 8.02 3g1oA1 LEU 37 HA -0.02 0.22 0.56 -0.75 4.35 4.36 3g1oA1 LEU 37 HB2 -0.02 0.08 0.10 -0.04 1.64 1.76 3g1oA1 LEU 37 HB3 -0.02 -0.11 -0.06 -0.04 1.64 1.41 3g1oA1 LEU 37 HG -0.03 0.16 -0.02 -0.04 1.64 1.71 3g1oA1 LEU 37 HD13 -0.03 -0.05 -0.14 -0.04 0.93 0.67 3g1oA1 LEU 37 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.74 3g1oA1 GLU 38 H -0.03 0.43 -0.28 -0.55 8.60 8.18 3g1oA1 GLU 38 HA -0.03 -0.08 0.39 -0.75 4.29 3.82 3g1oA1 GLU 38 HB2 -0.03 0.07 0.14 -0.04 2.09 2.24 3g1oA1 GLU 38 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.90 3g1oA1 GLU 38 HG2 -0.03 0.26 0.24 -0.04 2.34 2.77 3g1oA1 GLU 38 HG3 -0.04 -0.09 0.08 -0.04 2.34 2.26 3g1oA1 ASP 39 H -0.02 0.24 -0.27 -0.55 8.40 7.80 3g1oA1 ASP 39 HA -0.02 0.12 0.49 -0.75 4.63 4.47 3g1oA1 ASP 39 HB2 -0.02 0.05 0.07 -0.04 2.71 2.77 3g1oA1 ASP 39 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.63 3g1oA1 ARG 40 H -0.02 0.47 0.02 -0.55 8.46 8.38 3g1oA1 ARG 40 HA -0.01 0.08 0.50 -0.75 4.34 4.16 3g1oA1 ARG 40 HB2 -0.02 -0.07 0.03 -0.04 1.90 1.81 3g1oA1 ARG 40 HB3 -0.01 0.05 0.07 -0.04 1.80 1.87 3g1oA1 ARG 40 HG2 -0.02 -0.01 -0.14 -0.04 1.67 1.46 3g1oA1 ARG 40 HG3 -0.02 -0.00 -0.19 -0.04 1.67 1.41 3g1oA1 ARG 40 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 3g1oA1 ARG 40 HD3 -0.01 0.04 -0.14 -0.04 3.22 3.06 3g1oA1 PRO 41 HA -0.02 0.20 0.56 -0.51 4.44 4.67 3g1oA1 PRO 41 HB2 -0.01 -0.20 0.13 -0.04 2.28 2.15 3g1oA1 PRO 41 HB3 -0.01 0.12 0.12 -0.04 2.02 2.20 3g1oA1 PRO 41 HG2 -0.01 -0.08 -0.03 -0.04 2.03 1.87 3g1oA1 PRO 41 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 3g1oA1 PRO 41 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 3g1oA1 PRO 41 HD3 -0.01 0.21 0.13 -0.04 3.65 3.93 3g1oA1 LEU 42 H -0.02 0.16 0.15 -0.55 8.37 8.11 3g1oA1 LEU 42 HA -0.02 0.17 0.48 -0.75 4.35 4.23 3g1oA1 LEU 42 HB2 -0.02 0.04 0.11 -0.04 1.64 1.74 3g1oA1 LEU 42 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.63 3g1oA1 LEU 42 HG -0.01 -0.00 -0.07 -0.04 1.64 1.52 3g1oA1 LEU 42 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.86 3g1oA1 LEU 42 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.68 3g1oA1 ALA 43 H -0.01 0.08 -0.14 -0.55 8.40 7.78 3g1oA1 ALA 43 HA -0.01 0.07 0.33 -0.75 4.34 3.99 3g1oA1 ALA 43 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3g1oA1 ASP 44 H -0.02 0.27 -0.80 -0.55 8.40 7.30 3g1oA1 ASP 44 HA -0.01 0.15 0.72 -0.75 4.63 4.72 3g1oA1 ASP 44 HB2 -0.01 0.11 -0.06 -0.04 2.71 2.70 3g1oA1 ASP 44 HB3 -0.01 0.00 0.09 -0.04 2.70 2.74 3g1oA1 ILE 45 H -0.03 0.40 -0.19 -0.55 8.25 7.88 3g1oA1 ILE 45 HA -0.04 0.10 0.83 -0.75 4.18 4.32 3g1oA1 ILE 45 HB -0.04 0.02 0.09 -0.04 1.89 1.92 3g1oA1 ILE 45 HG12 -0.03 -0.00 -0.14 -0.04 1.49 1.28 3g1oA1 ILE 45 HG13 -0.03 0.04 -0.36 -0.04 1.21 0.83 3g1oA1 ILE 45 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 3g1oA1 ILE 45 HD13 -0.03 0.03 -0.31 -0.04 0.88 0.53 3g1oA1 SER 46 H -0.06 0.13 0.14 -0.55 8.46 8.12 3g1oA1 SER 46 HA -0.07 0.29 0.95 -0.75 4.49 4.91 3g1oA1 SER 46 HB2 -0.07 -0.19 0.12 -0.04 3.95 3.78 3g1oA1 SER 46 HB3 -0.04 0.18 0.01 -0.04 3.93 4.03 3g1oA1 VAL 47 H -0.15 0.23 0.16 -0.55 8.24 7.93 3g1oA1 VAL 47 HA -0.70 0.12 0.48 -0.75 4.13 3.28 3g1oA1 VAL 47 HB -0.18 0.00 0.14 -0.04 2.12 2.04 3g1oA1 VAL 47 HG13 -1.00 0.02 -0.08 -0.04 0.97 -0.13 3g1oA1 VAL 47 HG23 -0.31 0.03 0.02 -0.04 0.95 0.65 3g1oA1 ASP 48 H -0.12 0.13 -0.11 -0.55 8.40 7.74 3g1oA1 ASP 48 HA -0.09 0.06 0.47 -0.75 4.63 4.33 3g1oA1 ASP 48 HB2 -0.05 -0.02 0.09 -0.04 2.71 2.68 3g1oA1 ASP 48 HB3 -0.04 0.11 -0.06 -0.04 2.70 2.66 3g1oA1 ASP 49 H -0.10 -0.00 -0.35 -0.55 8.40 7.40 3g1oA1 ASP 49 HA -0.05 0.09 0.39 -0.75 4.63 4.30 3g1oA1 ASP 49 HB2 -0.08 0.05 0.25 -0.04 2.71 2.89 3g1oA1 ASP 49 HB3 -0.05 0.11 0.05 -0.04 2.70 2.77 3g1oA1 LEU 50 H -0.18 0.32 -0.27 -0.55 8.37 7.70 3g1oA1 LEU 50 HA -0.04 0.10 0.32 -0.75 4.35 3.98 3g1oA1 LEU 50 HB2 -0.36 0.01 0.11 -0.04 1.64 1.36 3g1oA1 LEU 50 HB3 0.04 0.01 -0.02 -0.04 1.64 1.62 3g1oA1 LEU 50 HG -0.11 0.01 -0.11 -0.04 1.64 1.40 3g1oA1 LEU 50 HD13 -0.11 -0.02 -0.13 -0.04 0.93 0.63 3g1oA1 LEU 50 HD23 -0.02 0.03 -0.13 -0.04 0.89 0.73 3g1oA1 ALA 51 H -0.16 0.65 0.04 -0.55 8.40 8.38 3g1oA1 ALA 51 HA 0.10 0.02 0.41 -0.75 4.34 4.11 3g1oA1 ALA 51 HB3 -0.00 0.01 -0.17 -0.04 1.41 1.21 3g1oA1 LYS 52 H -0.03 0.53 -0.14 -0.55 8.42 8.22 3g1oA1 LYS 52 HA 0.00 0.01 0.37 -0.75 4.32 3.95 3g1oA1 LYS 52 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.92 3g1oA1 LYS 52 HB3 -0.02 0.10 0.16 -0.04 1.79 1.99 3g1oA1 LYS 52 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.34 3g1oA1 LYS 52 HG3 -0.01 0.04 -0.22 -0.04 1.46 1.23 3g1oA1 LYS 52 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 3g1oA1 LYS 52 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 3g1oA1 LYS 52 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3g1oA1 LYS 52 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 3g1oA1 GLY 53 H -0.02 0.47 -0.12 -0.55 8.43 8.21 3g1oA1 GLY 53 HA2 -0.01 0.02 0.44 -0.51 4.01 3.95 3g1oA1 GLY 53 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 3g1oA1 ALA 54 H 0.02 0.29 -0.53 -0.55 8.40 7.63 3g1oA1 ALA 54 HA 0.01 0.08 0.36 -0.75 4.34 4.03 3g1oA1 ALA 54 HB3 0.05 -0.02 -0.05 -0.04 1.41 1.34 3g1oA1 GLY 55 H 0.02 0.34 -0.25 -0.55 8.43 8.00 3g1oA1 GLY 55 HA2 0.02 0.03 0.27 -0.51 4.01 3.81 3g1oA1 GLY 55 HA3 0.01 0.03 0.44 -0.51 4.01 3.99 3g1oA1 ILE 56 H 0.04 0.64 0.09 -0.55 8.25 8.47 3g1oA1 ILE 56 HA 0.06 0.14 0.78 -0.75 4.18 4.40 3g1oA1 ILE 56 HB 0.13 -0.14 0.04 -0.04 1.89 1.88 3g1oA1 ILE 56 HG12 0.10 0.09 -0.08 -0.04 1.49 1.56 3g1oA1 ILE 56 HG13 0.14 -0.03 -0.24 -0.04 1.21 1.04 3g1oA1 ILE 56 HG23 0.07 0.04 -0.30 -0.04 0.93 0.70 3g1oA1 ILE 56 HD13 0.21 -0.01 -0.18 -0.04 0.88 0.85 3g1oA1 SER 57 H 0.08 0.11 0.12 -0.55 8.46 8.22 3g1oA1 SER 57 HA 0.05 0.18 0.60 -0.75 4.49 4.56 3g1oA1 SER 57 HB2 0.06 -0.01 0.13 -0.04 3.95 4.09 3g1oA1 SER 57 HB3 0.05 0.11 0.08 -0.04 3.93 4.13 3g1oA1 ARG 58 H 0.07 0.18 0.14 -0.55 8.46 8.30 3g1oA1 ARG 58 HA 0.06 0.08 0.45 -0.75 4.34 4.18 3g1oA1 ARG 58 HB2 0.05 0.01 0.12 -0.04 1.90 2.03 3g1oA1 ARG 58 HB3 0.12 0.08 0.14 -0.04 1.80 2.09 3g1oA1 ARG 58 HG2 0.31 0.07 -0.10 -0.04 1.67 1.91 3g1oA1 ARG 58 HG3 0.02 -0.05 -0.05 -0.04 1.67 1.56 3g1oA1 ARG 58 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.10 3g1oA1 ARG 58 HD3 0.07 0.08 0.01 -0.04 3.22 3.34 3g1oA1 PRO 59 HA 0.40 0.11 0.46 -0.51 4.44 4.91 3g1oA1 PRO 59 HB2 0.11 0.09 -0.09 -0.04 2.28 2.35 3g1oA1 PRO 59 HB3 0.13 0.07 0.07 -0.04 2.02 2.24 3g1oA1 PRO 59 HG2 0.09 0.04 0.00 -0.04 2.03 2.11 3g1oA1 PRO 59 HG3 0.08 0.09 0.04 -0.04 2.03 2.20 3g1oA1 PRO 59 HD2 0.10 -0.03 0.08 -0.04 3.68 3.79 3g1oA1 PRO 59 HD3 0.12 0.14 0.11 -0.04 3.65 3.98 3g1oA1 THR 60 H 0.16 0.05 -0.48 -0.55 8.28 7.45 3g1oA1 THR 60 HA 0.14 0.11 0.45 -0.75 4.39 4.33 3g1oA1 THR 60 HB 0.15 0.02 0.08 -0.04 4.32 4.53 3g1oA1 THR 60 HG23 0.23 0.03 -0.10 -0.04 1.22 1.34 3g1oA1 PHE 61 H 0.28 0.50 -0.06 -0.55 8.34 8.51 3g1oA1 PHE 61 HA 0.21 0.02 0.44 -0.75 4.62 4.53 3g1oA1 PHE 61 HB2 -0.02 -0.01 0.07 -0.04 3.15 3.15 3g1oA1 PHE 61 HB3 -0.19 0.20 0.17 -0.04 3.06 3.20 3g1oA1 PHE 61 HD2 -0.51 0.07 -0.18 -0.04 7.28 6.61 3g1oA1 PHE 61 HE2 -0.16 -0.02 -0.22 -0.04 7.38 6.94 3g1oA1 PHE 61 HZ -0.10 -0.03 -0.31 -0.04 7.32 6.84 3g1oA1 TYR 62 H 0.34 0.31 -0.40 -0.55 8.29 7.99 3g1oA1 TYR 62 HA 0.14 0.27 0.14 -0.75 4.56 4.36 3g1oA1 TYR 62 HB2 0.16 0.06 0.11 -0.04 3.06 3.36 3g1oA1 TYR 62 HB3 0.12 -0.02 0.07 -0.04 2.98 3.11 3g1oA1 TYR 62 HD2 0.19 0.05 -0.09 -0.04 7.15 7.25 3g1oA1 TYR 62 HE2 0.14 -0.02 -0.10 -0.04 6.85 6.83 3g1oA1 PHE 63 H 0.22 0.28 -0.75 -0.55 8.34 7.53 3g1oA1 PHE 63 HA -0.11 0.06 0.62 -0.75 4.62 4.44 3g1oA1 PHE 63 HB2 -0.12 -0.05 0.10 -0.04 3.15 3.03 3g1oA1 PHE 63 HB3 -0.38 0.17 0.13 -0.04 3.06 2.93 3g1oA1 PHE 63 HD2 -0.76 0.01 -0.05 -0.04 7.28 6.44 3g1oA1 PHE 63 HE2 -0.22 -0.02 -0.01 -0.04 7.38 7.09 3g1oA1 PHE 63 HZ -0.13 -0.03 -0.00 -0.04 7.32 7.11 3g1oA1 TYR 64 H -0.04 0.37 0.01 -0.55 8.29 8.07 3g1oA1 TYR 64 HA -0.49 0.08 0.66 -0.75 4.56 4.06 3g1oA1 TYR 64 HB2 -0.23 0.05 0.12 -0.04 3.06 2.95 3g1oA1 TYR 64 HB3 -0.56 -0.08 0.04 -0.04 2.98 2.34 3g1oA1 TYR 64 HD2 -0.06 0.05 0.02 -0.04 7.15 7.13 3g1oA1 TYR 64 HE2 0.10 0.08 0.02 -0.04 6.85 7.00 3g1oA1 PHE 65 H -0.31 0.58 0.02 -0.55 8.34 8.07 3g1oA1 PHE 65 HA -0.15 0.23 0.85 -0.75 4.62 4.80 3g1oA1 PHE 65 HB2 -0.96 -0.03 -0.08 -0.04 3.15 2.03 3g1oA1 PHE 65 HB3 -0.16 -0.12 -0.05 -0.04 3.06 2.68 3g1oA1 PHE 65 HD2 -0.27 -0.04 -0.17 -0.04 7.28 6.76 3g1oA1 PHE 65 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.25 3g1oA1 PHE 65 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.19 3g1oA1 PRO 66 HA 0.26 0.20 0.53 -0.51 4.44 4.92 3g1oA1 PRO 66 HB2 0.11 -0.03 0.02 -0.04 2.28 2.34 3g1oA1 PRO 66 HB3 0.07 0.09 0.09 -0.04 2.02 2.23 3g1oA1 PRO 66 HG2 0.12 -0.11 0.04 -0.04 2.03 2.04 3g1oA1 PRO 66 HG3 0.06 0.07 0.05 -0.04 2.03 2.18 3g1oA1 PRO 66 HD2 0.19 0.04 0.20 -0.04 3.68 4.07 3g1oA1 PRO 66 HD3 0.00 0.25 0.09 -0.04 3.65 3.96 3g1oA1 SER 67 H 0.25 0.24 -0.23 -0.55 8.46 8.17 3g1oA1 SER 67 HA 0.32 0.17 0.54 -0.75 4.49 4.77 3g1oA1 SER 67 HB2 0.13 -0.06 0.13 -0.04 3.95 4.11 3g1oA1 SER 67 HB3 0.16 0.30 -0.23 -0.04 3.93 4.12 3g1oA1 LYS 68 H 0.12 0.24 0.14 -0.55 8.42 8.36 3g1oA1 LYS 68 HA 0.13 0.15 0.55 -0.75 4.32 4.40 3g1oA1 LYS 68 HB2 -0.02 0.09 0.03 -0.04 1.87 1.93 3g1oA1 LYS 68 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.72 3g1oA1 LYS 68 HG2 0.03 -0.09 0.12 -0.04 1.46 1.48 3g1oA1 LYS 68 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 3g1oA1 LYS 68 HD2 -0.03 0.19 0.05 -0.04 1.69 1.86 3g1oA1 LYS 68 HD3 -0.04 -0.12 0.07 -0.04 1.68 1.54 3g1oA1 LYS 68 HE2 0.01 -0.11 0.04 -0.04 2.99 2.89 3g1oA1 LYS 68 HE3 0.00 -0.09 -0.06 -0.04 2.99 2.80 3g1oA1 GLU 69 H 0.07 0.10 -0.18 -0.55 8.60 8.04 3g1oA1 GLU 69 HA 0.02 0.12 0.40 -0.75 4.29 4.07 3g1oA1 GLU 69 HB2 0.06 -0.00 0.01 -0.04 2.09 2.12 3g1oA1 GLU 69 HB3 0.04 0.03 -0.00 -0.04 1.99 2.01 3g1oA1 GLU 69 HG2 0.03 0.09 0.00 -0.04 2.34 2.42 3g1oA1 GLU 69 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 3g1oA1 ALA 70 H 0.09 0.09 -0.34 -0.55 8.40 7.69 3g1oA1 ALA 70 HA 0.08 0.06 0.53 -0.75 4.34 4.26 3g1oA1 ALA 70 HB3 0.19 0.04 0.06 -0.04 1.41 1.66 3g1oA1 VAL 71 H -0.10 0.24 -0.39 -0.55 8.24 7.44 3g1oA1 VAL 71 HA -0.86 0.09 0.46 -0.75 4.13 3.08 3g1oA1 VAL 71 HB -0.17 0.13 0.11 -0.04 2.12 2.15 3g1oA1 VAL 71 HG13 -0.34 0.01 -0.13 -0.04 0.97 0.47 3g1oA1 VAL 71 HG23 -0.69 0.04 -0.03 -0.04 0.95 0.23 3g1oA1 LEU 72 H -0.06 0.37 -0.13 -0.55 8.37 8.00 3g1oA1 LEU 72 HA -0.05 0.04 0.38 -0.75 4.35 3.98 3g1oA1 LEU 72 HB2 -0.03 0.03 0.08 -0.04 1.64 1.69 3g1oA1 LEU 72 HB3 -0.01 0.06 0.15 -0.04 1.64 1.81 3g1oA1 LEU 72 HG 0.00 -0.00 -0.26 -0.04 1.64 1.33 3g1oA1 LEU 72 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 3g1oA1 LEU 72 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 3g1oA1 LEU 73 H 0.01 0.57 -0.06 -0.55 8.37 8.34 3g1oA1 LEU 73 HA 0.05 -0.01 0.35 -0.75 4.35 3.98 3g1oA1 LEU 73 HB2 0.05 -0.04 0.09 -0.04 1.64 1.71 3g1oA1 LEU 73 HB3 0.06 0.12 0.13 -0.04 1.64 1.91 3g1oA1 LEU 73 HG 0.07 0.05 -0.25 -0.04 1.64 1.47 3g1oA1 LEU 73 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 3g1oA1 LEU 73 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 3g1oA1 THR 74 H 0.03 0.45 -0.38 -0.55 8.28 7.83 3g1oA1 THR 74 HA 0.06 -0.01 0.44 -0.75 4.39 4.13 3g1oA1 THR 74 HB 0.08 0.12 0.15 -0.04 4.32 4.62 3g1oA1 THR 74 HG23 0.13 -0.02 -0.06 -0.04 1.22 1.24 3g1oA1 LEU 75 H -0.03 0.54 -0.00 -0.55 8.37 8.33 3g1oA1 LEU 75 HA -0.03 0.01 0.49 -0.75 4.35 4.07 3g1oA1 LEU 75 HB2 -0.03 0.10 0.20 -0.04 1.64 1.87 3g1oA1 LEU 75 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.50 3g1oA1 LEU 75 HG -0.07 0.10 0.07 -0.04 1.64 1.70 3g1oA1 LEU 75 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.73 3g1oA1 LEU 75 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 3g1oA1 LEU 76 H 0.01 0.68 -0.07 -0.55 8.37 8.44 3g1oA1 LEU 76 HA 0.04 -0.00 0.39 -0.75 4.35 4.03 3g1oA1 LEU 76 HB2 0.05 0.10 0.06 -0.04 1.64 1.81 3g1oA1 LEU 76 HB3 0.09 0.06 0.01 -0.04 1.64 1.75 3g1oA1 LEU 76 HG 0.06 -0.01 0.01 -0.04 1.64 1.66 3g1oA1 LEU 76 HD13 0.17 -0.00 -0.07 -0.04 0.93 0.99 3g1oA1 LEU 76 HD23 0.25 -0.01 -0.05 -0.04 0.89 1.04 3g1oA1 ASP 77 H 0.03 0.65 -0.08 -0.55 8.40 8.45 3g1oA1 ASP 77 HA -0.01 -0.03 0.45 -0.75 4.63 4.28 3g1oA1 ASP 77 HB2 0.05 0.09 0.14 -0.04 2.71 2.95 3g1oA1 ASP 77 HB3 0.03 0.13 0.19 -0.04 2.70 3.01 3g1oA1 ARG 78 H -0.02 0.60 -0.13 -0.55 8.46 8.36 3g1oA1 ARG 78 HA -0.06 -0.02 0.42 -0.75 4.34 3.93 3g1oA1 ARG 78 HB2 -0.07 0.17 0.19 -0.04 1.90 2.15 3g1oA1 ARG 78 HB3 -0.08 -0.05 0.03 -0.04 1.80 1.66 3g1oA1 ARG 78 HG2 -0.01 0.01 0.08 -0.04 1.67 1.72 3g1oA1 ARG 78 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 3g1oA1 ARG 78 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 3g1oA1 ARG 78 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 3g1oA1 VAL 79 H -0.12 0.49 -0.13 -0.55 8.24 7.93 3g1oA1 VAL 79 HA -0.36 0.03 0.45 -0.75 4.13 3.50 3g1oA1 VAL 79 HB -0.11 0.05 0.12 -0.04 2.12 2.13 3g1oA1 VAL 79 HG13 -0.51 0.00 -0.16 -0.04 0.97 0.26 3g1oA1 VAL 79 HG23 -0.47 0.04 0.02 -0.04 0.95 0.49 3g1oA1 VAL 80 H -0.03 0.72 0.00 -0.55 8.24 8.39 3g1oA1 VAL 80 HA 0.27 -0.01 0.51 -0.75 4.13 4.15 3g1oA1 VAL 80 HB -0.10 0.20 0.19 -0.04 2.12 2.37 3g1oA1 VAL 80 HG13 -1.02 -0.01 -0.11 -0.04 0.97 -0.22 3g1oA1 VAL 80 HG23 0.55 -0.02 -0.01 -0.04 0.95 1.43 3g1oA1 ASN 81 H -0.18 0.68 -0.08 -0.55 8.53 8.41 3g1oA1 ASN 81 HA -0.05 -0.01 0.54 -0.75 4.76 4.50 3g1oA1 ASN 81 HB2 -0.06 0.17 0.16 -0.04 2.88 3.10 3g1oA1 ASN 81 HB3 0.00 -0.05 0.00 -0.04 2.79 2.71 3g1oA1 ASN 81 HD21 0.07 -0.08 0.01 -0.04 7.03 6.99 3g1oA1 ASN 81 HD22 -0.09 0.48 0.09 -0.04 7.74 8.18 3g1oA1 GLN 82 H -0.12 0.56 -0.16 -0.55 8.47 8.20 3g1oA1 GLN 82 HA -0.07 -0.02 0.47 -0.75 4.36 3.98 3g1oA1 GLN 82 HB2 -0.14 0.16 0.18 -0.04 2.15 2.30 3g1oA1 GLN 82 HB3 -0.22 0.10 0.19 -0.04 2.02 2.05 3g1oA1 GLN 82 HG2 -0.12 -0.03 -0.05 -0.04 2.40 2.16 3g1oA1 GLN 82 HG3 -0.08 -0.04 0.05 -0.04 2.39 2.27 3g1oA1 GLN 82 HE21 0.10 0.03 -0.02 -0.04 6.97 7.04 3g1oA1 GLN 82 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.52 3g1oA1 ALA 83 H -0.20 0.61 -0.08 -0.55 8.40 8.18 3g1oA1 ALA 83 HA -0.34 0.03 0.55 -0.75 4.34 3.83 3g1oA1 ALA 83 HB3 -0.49 0.00 0.09 -0.04 1.41 0.97 3g1oA1 ASP 84 H 0.15 0.52 -0.18 -0.55 8.40 8.33 3g1oA1 ASP 84 HA 0.40 0.01 0.43 -0.75 4.63 4.71 3g1oA1 ASP 84 HB2 0.80 0.03 0.11 -0.04 2.71 3.60 3g1oA1 ASP 84 HB3 0.34 0.06 0.18 -0.04 2.70 3.25 3g1oA1 MET 85 H 0.05 0.74 0.00 -0.55 8.47 8.71 3g1oA1 MET 85 HA 0.04 0.00 0.43 -0.75 4.52 4.24 3g1oA1 MET 85 HB2 -0.01 0.08 0.17 -0.04 2.15 2.35 3g1oA1 MET 85 HB3 -0.00 -0.04 0.01 -0.04 2.03 1.95 3g1oA1 MET 85 HG2 0.04 -0.05 0.03 -0.04 2.63 2.61 3g1oA1 MET 85 HG3 0.06 0.12 0.09 -0.04 2.56 2.79 3g1oA1 MET 85 HE3 -0.01 -0.02 -0.19 -0.04 2.10 1.84 3g1oA1 ALA 86 H -0.07 0.53 -0.10 -0.55 8.40 8.21 3g1oA1 ALA 86 HA -0.05 -0.01 0.50 -0.75 4.34 4.02 3g1oA1 ALA 86 HB3 -0.13 0.03 0.14 -0.04 1.41 1.41 3g1oA1 LEU 87 H -0.13 0.58 -0.13 -0.55 8.37 8.14 3g1oA1 LEU 87 HA -0.04 -0.00 0.51 -0.75 4.35 4.06 3g1oA1 LEU 87 HB2 -0.16 0.02 0.14 -0.04 1.64 1.59 3g1oA1 LEU 87 HB3 0.03 0.14 0.16 -0.04 1.64 1.94 3g1oA1 LEU 87 HG 0.08 -0.00 -0.19 -0.04 1.64 1.49 3g1oA1 LEU 87 HD13 0.15 -0.01 0.04 -0.04 0.93 1.08 3g1oA1 LEU 87 HD23 0.25 -0.01 -0.02 -0.04 0.89 1.07 3g1oA1 GLN 88 H 0.00 0.52 -0.17 -0.55 8.47 8.28 3g1oA1 GLN 88 HA -0.09 0.00 0.50 -0.75 4.36 4.02 3g1oA1 GLN 88 HB2 0.01 0.11 0.19 -0.04 2.15 2.42 3g1oA1 GLN 88 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.94 3g1oA1 GLN 88 HG2 -0.09 -0.04 0.03 -0.04 2.40 2.26 3g1oA1 GLN 88 HG3 -0.00 0.02 0.01 -0.04 2.39 2.37 3g1oA1 GLN 88 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 3g1oA1 GLN 88 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 3g1oA1 THR 89 H -0.02 0.49 -0.16 -0.55 8.28 8.04 3g1oA1 THR 89 HA -0.02 0.01 0.50 -0.75 4.39 4.13 3g1oA1 THR 89 HB -0.03 0.22 0.22 -0.04 4.32 4.69 3g1oA1 THR 89 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 3g1oA1 LEU 90 H -0.02 0.40 -0.03 -0.55 8.37 8.18 3g1oA1 LEU 90 HA -0.01 0.02 0.64 -0.75 4.35 4.25 3g1oA1 LEU 90 HB2 -0.00 0.20 0.14 -0.04 1.64 1.94 3g1oA1 LEU 90 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 3g1oA1 LEU 90 HG -0.03 0.05 0.05 -0.04 1.64 1.67 3g1oA1 LEU 90 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 3g1oA1 LEU 90 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 3g1oA1 ALA 91 H -0.01 0.26 -0.36 -0.55 8.40 7.74 3g1oA1 ALA 91 HA 0.11 0.04 0.37 -0.75 4.34 4.11 3g1oA1 ALA 91 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 3g1oA1 GLU 92 H -0.01 0.27 -0.37 -0.55 8.60 7.95 3g1oA1 GLU 92 HA 0.01 0.06 0.58 -0.75 4.29 4.19 3g1oA1 GLU 92 HB2 -0.01 0.11 0.11 -0.04 2.09 2.27 3g1oA1 GLU 92 HB3 -0.00 -0.09 0.08 -0.04 1.99 1.93 3g1oA1 GLU 92 HG2 -0.00 -0.08 0.00 -0.04 2.34 2.22 3g1oA1 GLU 92 HG3 -0.02 0.08 0.00 -0.04 2.34 2.36 3g1oA1 ASN 93 H 0.00 0.22 -0.35 -0.55 8.53 7.86 3g1oA1 ASN 93 HA -0.00 0.17 0.87 -0.75 4.76 5.05 3g1oA1 ASN 93 HB2 -0.01 0.02 0.19 -0.04 2.88 3.04 3g1oA1 ASN 93 HB3 -0.01 -0.11 0.02 -0.04 2.79 2.65 3g1oA1 ASN 93 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.89 3g1oA1 ASN 93 HD22 -0.01 -0.07 -0.03 -0.04 7.74 7.58 3g1oA1 PRO 94 HA -0.02 0.20 0.41 -0.51 4.44 4.52 3g1oA1 PRO 94 HB2 -0.01 -0.03 0.16 -0.04 2.28 2.37 3g1oA1 PRO 94 HB3 -0.00 0.06 0.04 -0.04 2.02 2.07 3g1oA1 PRO 94 HG2 -0.01 -0.04 0.00 -0.04 2.03 1.94 3g1oA1 PRO 94 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 3g1oA1 PRO 94 HD2 -0.01 0.02 0.11 -0.04 3.68 3.76 3g1oA1 PRO 94 HD3 -0.00 0.30 0.28 -0.04 3.65 4.20 3g1oA1 ALA 95 H -0.02 0.25 -0.48 -0.55 8.40 7.61 3g1oA1 ALA 95 HA -0.02 -0.09 0.27 -0.75 4.34 3.75 3g1oA1 ALA 95 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 3g1oA1 ASP 96 H -0.02 0.04 0.12 -0.55 8.40 7.99 3g1oA1 ASP 96 HA -0.02 0.10 0.43 -0.75 4.63 4.39 3g1oA1 ASP 96 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.68 3g1oA1 ASP 96 HB3 -0.01 0.05 0.12 -0.04 2.70 2.82 3g1oA1 THR 97 H -0.02 0.32 0.29 -0.55 8.28 8.32 3g1oA1 THR 97 HA -0.02 0.02 0.61 -0.75 4.39 4.25 3g1oA1 THR 97 HB -0.03 0.12 -0.61 -0.04 4.32 3.77 3g1oA1 THR 97 HG23 -0.05 0.13 -0.23 -0.04 1.22 1.04 3g1oA1 ASP 98 H -0.02 0.07 0.16 -0.55 8.40 8.06 3g1oA1 ASP 98 HA -0.03 0.26 0.77 -0.75 4.63 4.87 3g1oA1 ASP 98 HB2 -0.04 -0.05 0.18 -0.04 2.71 2.77 3g1oA1 ASP 98 HB3 -0.02 0.12 0.13 -0.04 2.70 2.88 3g1oA1 ARG 99 H -0.07 0.22 0.18 -0.55 8.46 8.25 3g1oA1 ARG 99 HA -0.02 0.15 0.42 -0.75 4.34 4.13 3g1oA1 ARG 99 HB2 -0.16 0.06 0.03 -0.04 1.90 1.79 3g1oA1 ARG 99 HB3 -0.17 0.11 0.14 -0.04 1.80 1.84 3g1oA1 ARG 99 HG2 -0.17 -0.14 0.17 -0.04 1.67 1.49 3g1oA1 ARG 99 HG3 -0.23 -0.02 0.00 -0.04 1.67 1.38 3g1oA1 ARG 99 HD2 -1.45 0.10 0.03 -0.04 3.22 1.87 3g1oA1 ARG 99 HD3 -0.35 0.04 0.08 -0.04 3.22 2.94 3g1oA1 GLU 100 H -0.00 0.08 -0.18 -0.55 8.60 7.94 3g1oA1 GLU 100 HA 0.22 0.12 0.35 -0.75 4.29 4.22 3g1oA1 GLU 100 HB2 0.04 0.06 0.07 -0.04 2.09 2.22 3g1oA1 GLU 100 HB3 0.03 -0.04 0.05 -0.04 1.99 1.98 3g1oA1 GLU 100 HG2 0.06 -0.02 -0.26 -0.04 2.34 2.08 3g1oA1 GLU 100 HG3 0.09 0.03 -0.01 -0.04 2.34 2.41 3g1oA1 ASN 101 H 0.01 0.08 -0.21 -0.55 8.53 7.87 3g1oA1 ASN 101 HA 0.01 0.04 0.42 -0.75 4.76 4.48 3g1oA1 ASN 101 HB2 -0.01 -0.11 0.11 -0.04 2.88 2.84 3g1oA1 ASN 101 HB3 -0.02 0.15 -0.03 -0.04 2.79 2.85 3g1oA1 ASN 101 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 3g1oA1 ASN 101 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.68 3g1oA1 MET 102 H -0.05 0.39 -0.35 -0.55 8.47 7.92 3g1oA1 MET 102 HA -0.13 0.06 0.30 -0.75 4.52 4.00 3g1oA1 MET 102 HB2 -0.16 0.07 -0.01 -0.04 2.15 2.01 3g1oA1 MET 102 HB3 -0.31 0.15 0.13 -0.04 2.03 1.96 3g1oA1 MET 102 HG2 -0.66 -0.05 -0.27 -0.04 2.63 1.61 3g1oA1 MET 102 HG3 -0.27 0.04 -0.03 -0.04 2.56 2.26 3g1oA1 MET 102 HE3 -0.69 -0.02 -0.04 -0.04 2.10 1.31 3g1oA1 TRP 103 H 0.05 0.40 -0.10 -0.55 7.97 7.77 3g1oA1 TRP 103 HA -0.07 0.08 0.50 -0.75 4.62 4.37 3g1oA1 TRP 103 HB2 0.03 0.06 0.11 -0.04 3.23 3.38 3g1oA1 TRP 103 HB3 -0.15 -0.05 0.01 -0.04 3.23 3.00 3g1oA1 TRP 103 HD1 0.24 0.06 -0.05 -0.04 7.22 7.42 3g1oA1 TRP 103 HE1 0.40 0.01 -0.06 -0.04 10.20 10.51 3g1oA1 TRP 103 HE3 -0.14 -0.07 0.02 -0.04 7.59 7.35 3g1oA1 TRP 103 HZ2 0.08 0.02 -0.12 -0.04 7.44 7.38 3g1oA1 TRP 103 HZ3 0.31 -0.02 0.00 -0.04 7.13 7.38 3g1oA1 TRP 103 HH2 0.11 0.06 0.05 -0.04 7.19 7.37 3g1oA1 ARG 104 H 0.10 0.50 -0.13 -0.55 8.46 8.39 3g1oA1 ARG 104 HA -0.03 -0.03 0.40 -0.75 4.34 3.92 3g1oA1 ARG 104 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 3g1oA1 ARG 104 HB3 0.01 0.12 0.18 -0.04 1.80 2.07 3g1oA1 ARG 104 HG2 -0.02 0.03 -0.26 -0.04 1.67 1.37 3g1oA1 ARG 104 HG3 -0.04 -0.07 -0.03 -0.04 1.67 1.48 3g1oA1 ARG 104 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.13 3g1oA1 ARG 104 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.09 3g1oA1 THR 105 H -0.02 0.64 -0.14 -0.55 8.28 8.21 3g1oA1 THR 105 HA -0.01 -0.01 0.38 -0.75 4.39 4.00 3g1oA1 THR 105 HB -0.02 -0.05 0.07 -0.04 4.32 4.28 3g1oA1 THR 105 HG23 -0.02 0.14 0.04 -0.04 1.22 1.34 3g1oA1 GLY 106 H -0.03 0.35 -0.31 -0.55 8.43 7.89 3g1oA1 GLY 106 HA2 0.02 0.04 0.45 -0.51 4.01 4.02 3g1oA1 GLY 106 HA3 0.01 0.08 0.30 -0.51 4.01 3.90 3g1oA1 ILE 107 H -0.09 0.76 0.10 -0.55 8.25 8.48 3g1oA1 ILE 107 HA -0.06 -0.00 0.54 -0.75 4.18 3.90 3g1oA1 ILE 107 HB -0.16 0.07 0.12 -0.04 1.89 1.89 3g1oA1 ILE 107 HG12 -0.86 -0.04 0.02 -0.04 1.49 0.56 3g1oA1 ILE 107 HG13 -0.50 0.17 0.09 -0.04 1.21 0.93 3g1oA1 ILE 107 HG23 -0.11 -0.03 -0.05 -0.04 0.93 0.70 3g1oA1 ILE 107 HD13 -0.81 -0.03 -0.16 -0.04 0.88 -0.16 3g1oA1 ASN 108 H 0.01 0.71 -0.25 -0.55 8.53 8.46 3g1oA1 ASN 108 HA 0.16 -0.10 0.31 -0.75 4.76 4.37 3g1oA1 ASN 108 HB2 0.01 0.07 0.08 -0.04 2.88 3.00 3g1oA1 ASN 108 HB3 0.03 0.20 0.09 -0.04 2.79 3.07 3g1oA1 ASN 108 HD21 0.28 0.00 -0.02 -0.04 7.03 7.25 3g1oA1 ASN 108 HD22 0.11 -0.05 0.03 -0.04 7.74 7.79 3g1oA1 VAL 109 H 0.05 0.45 -0.30 -0.55 8.24 7.89 3g1oA1 VAL 109 HA -0.06 -0.01 0.47 -0.75 4.13 3.78 3g1oA1 VAL 109 HB -0.10 0.26 0.18 -0.04 2.12 2.43 3g1oA1 VAL 109 HG13 -0.48 -0.04 -0.04 -0.04 0.97 0.36 3g1oA1 VAL 109 HG23 -0.05 0.06 0.05 -0.04 0.95 0.96 3g1oA1 PHE 110 H 0.32 0.47 -0.16 -0.55 8.34 8.42 3g1oA1 PHE 110 HA 0.26 0.00 0.52 -0.75 4.62 4.65 3g1oA1 PHE 110 HB2 0.06 0.13 0.17 -0.04 3.15 3.47 3g1oA1 PHE 110 HB3 0.23 -0.05 0.01 -0.04 3.06 3.22 3g1oA1 PHE 110 HD2 0.05 0.10 0.06 -0.04 7.28 7.44 3g1oA1 PHE 110 HE2 -1.59 0.01 -0.04 -0.04 7.38 5.72 3g1oA1 PHE 110 HZ -1.97 -0.00 -0.07 -0.04 7.32 5.24 3g1oA1 PHE 111 H 0.44 0.47 0.03 -0.55 8.34 8.73 3g1oA1 PHE 111 HA 0.49 -0.00 0.40 -0.75 4.62 4.75 3g1oA1 PHE 111 HB2 0.15 -0.02 0.03 -0.04 3.15 3.26 3g1oA1 PHE 111 HB3 0.13 0.10 0.11 -0.04 3.06 3.36 3g1oA1 PHE 111 HD2 0.14 0.02 -0.05 -0.04 7.28 7.34 3g1oA1 PHE 111 HE2 0.13 0.02 0.01 -0.04 7.38 7.49 3g1oA1 PHE 111 HZ 0.12 0.01 -0.05 -0.04 7.32 7.36 3g1oA1 GLU 112 H 0.23 0.61 -0.31 -0.55 8.60 8.58 3g1oA1 GLU 112 HA -0.06 0.04 0.32 -0.75 4.29 3.84 3g1oA1 GLU 112 HB2 0.05 0.12 0.13 -0.04 2.09 2.35 3g1oA1 GLU 112 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.89 3g1oA1 GLU 112 HG2 0.29 -0.01 -0.00 -0.04 2.34 2.58 3g1oA1 GLU 112 HG3 0.10 -0.02 -0.03 -0.04 2.34 2.35 3g1oA1 THR 113 H -0.00 0.57 0.02 -0.55 8.28 8.32 3g1oA1 THR 113 HA -0.06 0.03 0.41 -0.75 4.39 4.02 3g1oA1 THR 113 HB -0.27 -0.01 0.22 -0.04 4.32 4.21 3g1oA1 THR 113 HG23 -0.43 -0.03 -0.11 -0.04 1.22 0.61 3g1oA1 PHE 114 H 0.23 0.45 0.05 -0.55 8.34 8.50 3g1oA1 PHE 114 HA 0.08 0.03 0.46 -0.75 4.62 4.44 3g1oA1 PHE 114 HB2 0.56 0.18 0.06 -0.04 3.15 3.90 3g1oA1 PHE 114 HB3 0.37 -0.04 -0.05 -0.04 3.06 3.30 3g1oA1 PHE 114 HD2 0.25 0.05 0.05 -0.04 7.28 7.59 3g1oA1 PHE 114 HE2 0.44 -0.02 -0.05 -0.04 7.38 7.71 3g1oA1 PHE 114 HZ 0.71 -0.03 -0.04 -0.04 7.32 7.92 3g1oA1 GLY 115 H -0.03 0.41 -0.34 -0.55 8.43 7.93 3g1oA1 GLY 115 HA2 -1.39 -0.03 0.40 -0.51 4.01 2.48 3g1oA1 GLY 115 HA3 -0.68 0.20 0.33 -0.51 4.01 3.35 3g1oA1 SER 116 H -0.16 0.40 -0.53 -0.55 8.46 7.62 3g1oA1 SER 116 HA -0.27 0.05 0.69 -0.75 4.49 4.22 3g1oA1 SER 116 HB2 -0.10 0.14 0.18 -0.04 3.95 4.13 3g1oA1 SER 116 HB3 -0.30 -0.12 0.17 -0.04 3.93 3.63 3g1oA1 HIS 117 H -0.15 0.43 -0.58 -0.55 8.41 7.56 3g1oA1 HIS 117 HA -0.10 0.07 0.74 -0.75 4.63 4.58 3g1oA1 HIS 117 HB2 -0.13 0.08 0.12 -0.04 3.26 3.29 3g1oA1 HIS 117 HB3 -0.08 -0.18 0.14 -0.04 3.20 3.04 3g1oA1 HIS 117 HD2 -0.17 0.39 -0.04 -0.04 6.97 7.11 3g1oA1 HIS 117 HE1 -0.07 -0.05 -0.01 -0.04 7.75 7.58 3g1oA1 LYS 118 H -0.16 0.25 -0.05 -0.55 8.42 7.90 3g1oA1 LYS 118 HA -0.12 0.14 0.31 -0.75 4.32 3.90 3g1oA1 LYS 118 HB2 -0.13 -0.01 0.11 -0.04 1.87 1.80 3g1oA1 LYS 118 HB3 -0.07 0.04 -0.04 -0.04 1.79 1.68 3g1oA1 LYS 118 HG2 -0.35 -0.06 0.04 -0.04 1.46 1.05 3g1oA1 LYS 118 HG3 -0.49 0.10 0.10 -0.04 1.46 1.12 3g1oA1 LYS 118 HD2 -0.17 -0.02 0.08 -0.04 1.69 1.54 3g1oA1 LYS 118 HD3 -0.07 0.10 0.07 -0.04 1.68 1.74 3g1oA1 LYS 118 HE2 -0.07 -0.03 0.09 -0.04 2.99 2.94 3g1oA1 LYS 118 HE3 -0.09 -0.06 0.12 -0.04 2.99 2.92 3g1oA1 ALA 119 H -0.05 0.12 -0.14 -0.55 8.40 7.79 3g1oA1 ALA 119 HA -0.03 0.16 0.39 -0.75 4.34 4.12 3g1oA1 ALA 119 HB3 -0.03 0.03 -0.12 -0.04 1.41 1.26 3g1oA1 VAL 120 H 0.00 0.14 -0.18 -0.55 8.24 7.65 3g1oA1 VAL 120 HA -0.01 0.01 0.34 -0.75 4.13 3.70 3g1oA1 VAL 120 HB 0.04 0.15 0.06 -0.04 2.12 2.32 3g1oA1 VAL 120 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.72 3g1oA1 VAL 120 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93 3g1oA1 THR 121 H 0.00 0.43 -0.34 -0.55 8.28 7.82 3g1oA1 THR 121 HA -0.04 -0.02 0.29 -0.75 4.39 3.86 3g1oA1 THR 121 HB -0.05 0.13 0.11 -0.04 4.32 4.48 3g1oA1 THR 121 HG23 -0.72 -0.02 -0.16 -0.04 1.22 0.27 3g1oA1 ARG 122 H -0.06 0.68 -0.08 -0.55 8.46 8.45 3g1oA1 ARG 122 HA -0.09 0.01 0.47 -0.75 4.34 3.97 3g1oA1 ARG 122 HB2 -0.02 0.05 0.12 -0.04 1.90 2.01 3g1oA1 ARG 122 HB3 -0.03 0.11 0.24 -0.04 1.80 2.08 3g1oA1 ARG 122 HG2 -0.03 -0.08 -0.22 -0.04 1.67 1.30 3g1oA1 ARG 122 HG3 -0.02 -0.04 0.00 -0.04 1.67 1.57 3g1oA1 ARG 122 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 3g1oA1 ARG 122 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 3g1oA1 ALA 123 H -0.05 0.80 -0.03 -0.55 8.40 8.57 3g1oA1 ALA 123 HA -0.04 -0.04 0.37 -0.75 4.34 3.87 3g1oA1 ALA 123 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 3g1oA1 GLY 124 H -0.06 0.89 -0.08 -0.55 8.43 8.63 3g1oA1 GLY 124 HA2 -0.03 -0.10 0.40 -0.51 4.01 3.78 3g1oA1 GLY 124 HA3 -0.05 0.09 0.28 -0.51 4.01 3.83 3g1oA1 GLN 125 H -0.19 0.65 -0.21 -0.55 8.47 8.17 3g1oA1 GLN 125 HA -0.32 -0.00 0.46 -0.75 4.36 3.74 3g1oA1 GLN 125 HB2 -0.17 0.16 0.20 -0.04 2.15 2.29 3g1oA1 GLN 125 HB3 -0.14 -0.07 -0.00 -0.04 2.02 1.77 3g1oA1 GLN 125 HG2 -0.59 0.19 0.07 -0.04 2.40 2.02 3g1oA1 GLN 125 HG3 -0.22 -0.03 -0.01 -0.04 2.39 2.08 3g1oA1 GLN 125 HE21 -0.51 -0.04 -0.02 -0.04 6.97 6.36 3g1oA1 GLN 125 HE22 -0.15 0.01 -0.01 -0.04 7.69 7.51 3g1oA1 ALA 126 H -0.08 0.56 -0.03 -0.55 8.40 8.30 3g1oA1 ALA 126 HA -0.04 0.04 0.44 -0.75 4.34 4.03 3g1oA1 ALA 126 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3g1oA1 ALA 127 H -0.05 0.60 -0.24 -0.55 8.40 8.17 3g1oA1 ALA 127 HA -0.01 -0.03 0.38 -0.75 4.34 3.94 3g1oA1 ALA 127 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 3g1oA1 ARG 128 H -0.05 0.52 -0.61 -0.55 8.46 7.77 3g1oA1 ARG 128 HA 0.02 -0.06 0.41 -0.75 4.34 3.96 3g1oA1 ARG 128 HB2 -0.04 -0.04 0.06 -0.04 1.90 1.84 3g1oA1 ARG 128 HB3 -0.07 0.40 0.16 -0.04 1.80 2.24 3g1oA1 ARG 128 HG2 0.03 -0.08 -0.13 -0.04 1.67 1.44 3g1oA1 ARG 128 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 3g1oA1 ARG 128 HD2 -0.03 0.14 -0.03 -0.04 3.22 3.26 3g1oA1 ARG 128 HD3 0.00 -0.05 -0.29 -0.04 3.22 2.84 3g1oA1 ALA 129 H -0.01 0.45 -0.24 -0.55 8.40 8.05 3g1oA1 ALA 129 HA 0.01 0.09 0.29 -0.75 4.34 3.98 3g1oA1 ALA 129 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 3g1oA1 THR 130 H 0.01 0.21 -0.39 -0.55 8.28 7.56 3g1oA1 THR 130 HA 0.01 0.22 0.88 -0.75 4.39 4.76 3g1oA1 THR 130 HB 0.01 -0.04 0.10 -0.04 4.32 4.35 3g1oA1 THR 130 HG23 0.01 0.01 -0.18 -0.04 1.22 1.01 3g1oA1 SER 131 H 0.02 0.30 -0.13 -0.55 8.46 8.10 3g1oA1 SER 131 HA 0.03 0.13 0.94 -0.75 4.49 4.84 3g1oA1 SER 131 HB2 0.03 0.06 -0.07 -0.04 3.95 3.92 3g1oA1 SER 131 HB3 0.03 0.37 0.20 -0.04 3.93 4.49 3g1oA1 VAL 132 H 0.03 0.24 0.13 -0.55 8.24 8.09 3g1oA1 VAL 132 HA 0.05 0.18 0.54 -0.75 4.13 4.14 3g1oA1 VAL 132 HB 0.04 0.03 0.08 -0.04 2.12 2.23 3g1oA1 VAL 132 HG13 0.03 0.03 0.01 -0.04 0.97 1.00 3g1oA1 VAL 132 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 3g1oA1 GLU 133 H 0.05 0.08 -0.15 -0.55 8.60 8.03 3g1oA1 GLU 133 HA 0.06 0.14 0.55 -0.75 4.29 4.28 3g1oA1 GLU 133 HB2 0.06 -0.03 0.04 -0.04 2.09 2.11 3g1oA1 GLU 133 HB3 0.06 0.06 0.00 -0.04 1.99 2.08 3g1oA1 GLU 133 HG2 0.05 0.07 0.01 -0.04 2.34 2.43 3g1oA1 GLU 133 HG3 0.04 0.01 0.00 -0.04 2.34 2.35 3g1oA1 VAL 134 H 0.06 0.08 -0.18 -0.55 8.24 7.66 3g1oA1 VAL 134 HA 0.11 0.06 0.51 -0.75 4.13 4.06 3g1oA1 VAL 134 HB 0.05 0.18 0.04 -0.04 2.12 2.36 3g1oA1 VAL 134 HG13 0.05 -0.00 -0.25 -0.04 0.97 0.72 3g1oA1 VAL 134 HG23 0.05 -0.03 -0.01 -0.04 0.95 0.93 3g1oA1 ALA 135 H 0.08 0.55 -0.03 -0.55 8.40 8.46 3g1oA1 ALA 135 HA 0.15 0.04 0.48 -0.75 4.34 4.25 3g1oA1 ALA 135 HB3 0.07 0.07 0.16 -0.04 1.41 1.67 3g1oA1 GLU 136 H 0.09 0.50 -0.24 -0.55 8.60 8.40 3g1oA1 GLU 136 HA 0.07 0.02 0.43 -0.75 4.29 4.05 3g1oA1 GLU 136 HB2 0.06 0.30 0.26 -0.04 2.09 2.68 3g1oA1 GLU 136 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 3g1oA1 GLU 136 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 3g1oA1 GLU 136 HG3 0.04 -0.02 0.06 -0.04 2.34 2.37 3g1oA1 LEU 137 H 0.13 0.54 -0.15 -0.55 8.37 8.35 3g1oA1 LEU 137 HA 0.17 -0.01 0.35 -0.75 4.35 4.11 3g1oA1 LEU 137 HB2 0.14 0.06 0.15 -0.04 1.64 1.95 3g1oA1 LEU 137 HB3 0.20 0.09 0.18 -0.04 1.64 2.07 3g1oA1 LEU 137 HG 0.20 -0.00 -0.28 -0.04 1.64 1.52 3g1oA1 LEU 137 HD13 0.21 -0.01 0.03 -0.04 0.93 1.12 3g1oA1 LEU 137 HD23 0.12 -0.00 -0.10 -0.04 0.89 0.86 3g1oA1 TRP 138 H 0.35 0.56 -0.16 -0.55 7.97 8.18 3g1oA1 TRP 138 HA 0.12 -0.00 0.42 -0.75 4.62 4.40 3g1oA1 TRP 138 HB2 0.10 0.06 0.08 -0.04 3.23 3.43 3g1oA1 TRP 138 HB3 0.08 0.08 0.08 -0.04 3.23 3.43 3g1oA1 TRP 138 HD1 0.09 0.02 -0.15 -0.04 7.22 7.14 3g1oA1 TRP 138 HE1 0.13 -0.01 -0.04 -0.04 10.20 10.24 3g1oA1 TRP 138 HE3 0.19 -0.01 -0.04 -0.04 7.59 7.69 3g1oA1 TRP 138 HZ2 0.22 -0.00 -0.02 -0.04 7.44 7.59 3g1oA1 TRP 138 HZ3 0.45 -0.01 -0.05 -0.04 7.13 7.49 3g1oA1 TRP 138 HH2 -0.00 0.01 -0.04 -0.04 7.19 7.12 3g1oA1 SER 139 H 0.21 0.58 -0.09 -0.55 8.46 8.62 3g1oA1 SER 139 HA 0.02 -0.02 0.48 -0.75 4.49 4.21 3g1oA1 SER 139 HB2 0.10 0.06 0.15 -0.04 3.95 4.22 3g1oA1 SER 139 HB3 0.06 0.12 0.22 -0.04 3.93 4.29 3g1oA1 THR 140 H -0.01 0.68 -0.13 -0.55 8.28 8.28 3g1oA1 THR 140 HA -0.16 -0.02 0.36 -0.75 4.39 3.82 3g1oA1 THR 140 HB -0.06 0.16 0.19 -0.04 4.32 4.56 3g1oA1 THR 140 HG23 -0.46 -0.02 -0.10 -0.04 1.22 0.60 3g1oA1 PHE 141 H -0.10 0.51 -0.03 -0.55 8.34 8.17 3g1oA1 PHE 141 HA -0.75 0.00 0.53 -0.75 4.62 3.65 3g1oA1 PHE 141 HB2 -0.85 0.10 0.14 -0.04 3.15 2.50 3g1oA1 PHE 141 HB3 -2.18 -0.02 0.02 -0.04 3.06 0.84 3g1oA1 PHE 141 HD2 -0.28 0.16 0.06 -0.04 7.28 7.18 3g1oA1 PHE 141 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 3g1oA1 PHE 141 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 3g1oA1 MET 142 H -0.60 0.77 -0.05 -0.55 8.47 8.05 3g1oA1 MET 142 HA -0.21 -0.03 0.50 -0.75 4.52 4.03 3g1oA1 MET 142 HB2 -0.23 0.11 0.16 -0.04 2.15 2.15 3g1oA1 MET 142 HB3 -0.07 -0.06 0.00 -0.04 2.03 1.85 3g1oA1 MET 142 HG2 -1.20 0.11 0.03 -0.04 2.63 1.53 3g1oA1 MET 142 HG3 0.01 -0.04 -0.03 -0.04 2.56 2.47 3g1oA1 MET 142 HE3 0.13 0.02 -0.14 -0.04 2.10 2.07 3g1oA1 GLN 143 H -0.20 0.66 -0.19 -0.55 8.47 8.19 3g1oA1 GLN 143 HA -0.03 -0.03 0.43 -0.75 4.36 3.98 3g1oA1 GLN 143 HB2 -0.13 0.18 0.21 -0.04 2.15 2.37 3g1oA1 GLN 143 HB3 -0.04 -0.08 0.06 -0.04 2.02 1.92 3g1oA1 GLN 143 HG2 -0.00 -0.09 0.03 -0.04 2.40 2.30 3g1oA1 GLN 143 HG3 -0.06 0.24 0.10 -0.04 2.39 2.63 3g1oA1 GLN 143 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.86 3g1oA1 GLN 143 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 3g1oA1 LYS 144 H -0.31 0.51 -0.05 -0.55 8.42 8.02 3g1oA1 LYS 144 HA -0.04 -0.02 0.40 -0.75 4.32 3.91 3g1oA1 LYS 144 HB2 -0.42 0.08 0.17 -0.04 1.87 1.66 3g1oA1 LYS 144 HB3 -0.42 0.07 0.12 -0.04 1.79 1.52 3g1oA1 LYS 144 HG2 0.03 -0.04 -0.00 -0.04 1.46 1.40 3g1oA1 LYS 144 HG3 -0.12 -0.02 0.04 -0.04 1.46 1.31 3g1oA1 LYS 144 HD2 0.09 0.01 -0.04 -0.04 1.69 1.71 3g1oA1 LYS 144 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 3g1oA1 LYS 144 HE2 -0.68 0.05 0.03 -0.04 2.99 2.34 3g1oA1 LYS 144 HE3 -0.19 -0.02 -0.02 -0.04 2.99 2.73 3g1oA1 TRP 145 H -0.17 0.65 -0.08 -0.55 7.97 7.83 3g1oA1 TRP 145 HA 0.18 0.01 0.32 -0.75 4.62 4.38 3g1oA1 TRP 145 HB2 -0.01 0.06 0.14 -0.04 3.23 3.38 3g1oA1 TRP 145 HB3 0.05 -0.05 0.03 -0.04 3.23 3.22 3g1oA1 TRP 145 HD1 0.22 -0.03 -0.10 -0.04 7.22 7.27 3g1oA1 TRP 145 HE1 0.32 -0.04 -0.01 -0.04 10.20 10.43 3g1oA1 TRP 145 HE3 -0.18 -0.01 -0.08 -0.04 7.59 7.28 3g1oA1 TRP 145 HZ2 0.19 0.09 0.00 -0.04 7.44 7.69 3g1oA1 TRP 145 HZ3 -0.43 -0.01 -0.07 -0.04 7.13 6.58 3g1oA1 TRP 145 HH2 0.36 -0.03 0.01 -0.04 7.19 7.49 3g1oA1 ILE 146 H 0.14 0.63 -0.09 -0.55 8.25 8.38 3g1oA1 ILE 146 HA 0.08 0.01 0.54 -0.75 4.18 4.05 3g1oA1 ILE 146 HB -0.03 0.15 0.15 -0.04 1.89 2.12 3g1oA1 ILE 146 HG12 -0.05 0.03 -0.12 -0.04 1.49 1.30 3g1oA1 ILE 146 HG13 0.06 -0.01 0.03 -0.04 1.21 1.25 3g1oA1 ILE 146 HG23 -0.43 -0.05 -0.15 -0.04 0.93 0.27 3g1oA1 ILE 146 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 3g1oA1 ALA 147 H 0.12 0.64 -0.07 -0.55 8.40 8.53 3g1oA1 ALA 147 HA 0.20 -0.06 0.41 -0.75 4.34 4.14 3g1oA1 ALA 147 HB3 0.14 0.03 0.13 -0.04 1.41 1.66 3g1oA1 TYR 148 H 0.32 0.61 -0.07 -0.55 8.29 8.61 3g1oA1 TYR 148 HA 0.13 0.01 0.44 -0.75 4.56 4.39 3g1oA1 TYR 148 HB2 0.19 0.05 0.11 -0.04 3.06 3.36 3g1oA1 TYR 148 HB3 0.24 0.07 0.07 -0.04 2.98 3.31 3g1oA1 TYR 148 HD2 0.12 -0.01 -0.04 -0.04 7.15 7.18 3g1oA1 TYR 148 HE2 0.04 0.02 -0.02 -0.04 6.85 6.85 3g1oA1 THR 149 H 0.26 0.52 -0.17 -0.55 8.28 8.33 3g1oA1 THR 149 HA 0.36 0.02 0.45 -0.75 4.39 4.46 3g1oA1 THR 149 HB 0.13 0.13 0.22 -0.04 4.32 4.75 3g1oA1 THR 149 HG23 0.13 -0.03 -0.09 -0.04 1.22 1.20 3g1oA1 ALA 150 H 0.07 0.72 -0.02 -0.55 8.40 8.62 3g1oA1 ALA 150 HA 0.01 0.02 0.49 -0.75 4.34 4.11 3g1oA1 ALA 150 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 3g1oA1 ALA 151 H 0.04 0.71 -0.08 -0.55 8.40 8.52 3g1oA1 ALA 151 HA 0.02 -0.03 0.53 -0.75 4.34 4.10 3g1oA1 ALA 151 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 3g1oA1 VAL 152 H -0.09 0.45 -0.25 -0.55 8.24 7.80 3g1oA1 VAL 152 HA -0.07 0.05 0.52 -0.75 4.13 3.88 3g1oA1 VAL 152 HB 0.15 0.09 0.18 -0.04 2.12 2.50 3g1oA1 VAL 152 HG13 -0.20 -0.02 -0.09 -0.04 0.97 0.62 3g1oA1 VAL 152 HG23 -0.49 0.05 0.02 -0.04 0.95 0.49 3g1oA1 ILE 153 H 0.19 0.62 0.05 -0.55 8.25 8.56 3g1oA1 ILE 153 HA 0.16 0.01 0.45 -0.75 4.18 4.05 3g1oA1 ILE 153 HB 0.01 0.03 0.20 -0.04 1.89 2.09 3g1oA1 ILE 153 HG12 -0.13 -0.00 0.04 -0.04 1.49 1.35 3g1oA1 ILE 153 HG13 0.17 0.06 0.10 -0.04 1.21 1.50 3g1oA1 ILE 153 HG23 -0.08 -0.00 -0.09 -0.04 0.93 0.71 3g1oA1 ILE 153 HD13 -0.25 -0.02 -0.06 -0.04 0.88 0.51 3g1oA1 ASP 154 H 0.03 0.62 -0.23 -0.55 8.40 8.27 3g1oA1 ASP 154 HA 0.01 0.00 0.50 -0.75 4.63 4.39 3g1oA1 ASP 154 HB2 0.02 0.14 0.19 -0.04 2.71 3.02 3g1oA1 ASP 154 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 3g1oA1 ALA 155 H 0.02 0.53 -0.10 -0.55 8.40 8.30 3g1oA1 ALA 155 HA 0.02 -0.02 0.49 -0.75 4.34 4.08 3g1oA1 ALA 155 HB3 0.01 0.03 0.13 -0.04 1.41 1.55 3g1oA1 GLU 156 H 0.08 0.65 -0.05 -0.55 8.60 8.73 3g1oA1 GLU 156 HA 0.10 -0.03 0.44 -0.75 4.29 4.05 3g1oA1 GLU 156 HB2 0.11 0.20 0.15 -0.04 2.09 2.51 3g1oA1 GLU 156 HB3 0.20 -0.06 -0.07 -0.04 1.99 2.02 3g1oA1 GLU 156 HG2 0.16 0.16 0.04 -0.04 2.34 2.65 3g1oA1 GLU 156 HG3 0.39 -0.05 -0.06 -0.04 2.34 2.58 3g1oA1 ARG 157 H 0.04 0.52 -0.23 -0.55 8.46 8.24 3g1oA1 ARG 157 HA 0.03 0.17 0.55 -0.75 4.34 4.34 3g1oA1 ARG 157 HB2 0.01 0.08 0.21 -0.04 1.90 2.16 3g1oA1 ARG 157 HB3 0.01 -0.08 -0.01 -0.04 1.80 1.68 3g1oA1 ARG 157 HG2 -0.01 0.16 -0.31 -0.04 1.67 1.46 3g1oA1 ARG 157 HG3 -0.02 0.06 -0.03 -0.04 1.67 1.64 3g1oA1 ARG 157 HD2 -0.02 -0.09 -0.08 -0.04 3.22 2.99 3g1oA1 ARG 157 HD3 -0.02 -0.09 -0.08 -0.04 3.22 2.99 3g1oA1 ASP 158 H 0.03 0.66 0.04 -0.55 8.40 8.58 3g1oA1 ASP 158 HA 0.02 -0.02 0.46 -0.75 4.63 4.33 3g1oA1 ASP 158 HB2 0.02 0.17 0.25 -0.04 2.71 3.11 3g1oA1 ASP 158 HB3 0.02 -0.07 0.04 -0.04 2.70 2.65 3g1oA1 ARG 159 H 0.04 0.45 -0.23 -0.55 8.46 8.17 3g1oA1 ARG 159 HA 0.03 0.08 0.51 -0.75 4.34 4.20 3g1oA1 ARG 159 HB2 0.03 -0.05 0.16 -0.04 1.90 1.99 3g1oA1 ARG 159 HB3 0.03 -0.03 0.07 -0.04 1.80 1.83 3g1oA1 ARG 159 HG2 0.06 0.19 0.17 -0.04 1.67 2.04 3g1oA1 ARG 159 HG3 0.06 -0.07 -0.05 -0.04 1.67 1.57 3g1oA1 ARG 159 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 3g1oA1 ARG 159 HD3 0.04 0.00 -0.13 -0.04 3.22 3.09 3g1oA1 GLY 160 H 0.04 0.49 -0.57 -0.55 8.43 7.84 3g1oA1 GLY 160 HA2 0.03 0.09 0.31 -0.51 4.01 3.94 3g1oA1 GLY 160 HA3 0.03 -0.01 0.46 -0.51 4.01 3.98 3g1oA1 ALA 161 H 0.08 0.48 -0.06 -0.55 8.40 8.35 3g1oA1 ALA 161 HA 0.10 0.07 0.58 -0.75 4.34 4.33 3g1oA1 ALA 161 HB3 0.15 -0.03 0.06 -0.04 1.41 1.55 3g1oA1 ALA 162 H 0.09 0.28 -0.14 -0.55 8.40 8.08 3g1oA1 ALA 162 HA 0.14 0.22 0.80 -0.75 4.34 4.75 3g1oA1 ALA 162 HB3 -0.10 0.03 -0.15 -0.04 1.41 1.15 3g1oA1 PRO 163 HA 0.01 0.06 0.57 -0.51 4.44 4.57 3g1oA1 PRO 163 HB2 -0.01 0.00 -0.09 -0.04 2.28 2.14 3g1oA1 PRO 163 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 3g1oA1 PRO 163 HG2 -0.03 0.14 -0.16 -0.04 2.03 1.94 3g1oA1 PRO 163 HG3 0.01 -0.00 -0.23 -0.04 2.03 1.77 3g1oA1 PRO 163 HD2 -0.04 0.29 0.18 -0.04 3.68 4.07 3g1oA1 PRO 163 HD3 0.06 0.18 0.13 -0.04 3.65 3.98 3g1oA1 ARG 164 H -0.01 0.11 0.11 -0.55 8.46 8.12 3g1oA1 ARG 164 HA -0.03 0.09 0.60 -0.75 4.34 4.25 3g1oA1 ARG 164 HB2 -0.01 -0.03 0.22 -0.04 1.90 2.04 3g1oA1 ARG 164 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.82 3g1oA1 ARG 164 HG2 -0.01 0.06 -0.03 -0.04 1.67 1.65 3g1oA1 ARG 164 HG3 -0.00 0.01 0.10 -0.04 1.67 1.73 3g1oA1 ARG 164 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.18 3g1oA1 ARG 164 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 3g1oA1 THR 165 H -0.05 0.38 0.04 -0.55 8.28 8.10 3g1oA1 THR 165 HA -0.03 0.11 0.73 -0.75 4.39 4.44 3g1oA1 THR 165 HB -0.06 -0.08 0.16 -0.04 4.32 4.29 3g1oA1 THR 165 HG23 -0.04 0.04 -0.11 -0.04 1.22 1.07 3g1oA1 LEU 166 H -0.07 0.15 0.11 -0.55 8.37 8.01 3g1oA1 LEU 166 HA -0.05 0.08 0.37 -0.75 4.35 4.01 3g1oA1 LEU 166 HB2 -0.10 -0.00 0.01 -0.04 1.64 1.51 3g1oA1 LEU 166 HB3 -0.07 -0.01 0.05 -0.04 1.64 1.57 3g1oA1 LEU 166 HG -0.08 0.04 0.07 -0.04 1.64 1.64 3g1oA1 LEU 166 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 3g1oA1 LEU 166 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.80 3g1oA1 PRO 167 HA -0.02 0.09 0.64 -0.51 4.44 4.64 3g1oA1 PRO 167 HB2 -0.01 -0.15 0.12 -0.04 2.28 2.20 3g1oA1 PRO 167 HB3 -0.00 0.04 0.13 -0.04 2.02 2.14 3g1oA1 PRO 167 HG2 -0.02 0.03 0.10 -0.04 2.03 2.11 3g1oA1 PRO 167 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 3g1oA1 PRO 167 HD2 -0.04 0.05 0.22 -0.04 3.68 3.86 3g1oA1 PRO 167 HD3 -0.03 0.24 0.17 -0.04 3.65 3.99 3g1oA1 ALA 168 H -0.01 0.19 0.21 -0.55 8.40 8.24 3g1oA1 ALA 168 HA -0.08 0.15 0.31 -0.75 4.34 3.97 3g1oA1 ALA 168 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 3g1oA1 HIS 169 H 0.08 0.10 -0.12 -0.55 8.41 7.92 3g1oA1 HIS 169 HA -0.03 0.14 0.41 -0.75 4.63 4.39 3g1oA1 HIS 169 HB2 -0.02 0.03 0.06 -0.04 3.26 3.30 3g1oA1 HIS 169 HB3 -0.02 0.00 -0.01 -0.04 3.20 3.12 3g1oA1 HIS 169 HD2 0.01 0.03 -0.04 -0.04 6.97 6.93 3g1oA1 HIS 169 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 3g1oA1 GLU 170 H 0.02 0.09 -0.32 -0.55 8.60 7.84 3g1oA1 GLU 170 HA -0.03 0.07 0.54 -0.75 4.29 4.11 3g1oA1 GLU 170 HB2 -0.03 0.13 0.09 -0.04 2.09 2.24 3g1oA1 GLU 170 HB3 -0.04 0.03 -0.00 -0.04 1.99 1.94 3g1oA1 GLU 170 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 3g1oA1 GLU 170 HG3 0.04 -0.10 -0.02 -0.04 2.34 2.22 3g1oA1 LEU 171 H -0.11 0.57 -0.10 -0.55 8.37 8.18 3g1oA1 LEU 171 HA -0.20 0.02 0.42 -0.75 4.35 3.85 3g1oA1 LEU 171 HB2 -0.16 0.01 0.02 -0.04 1.64 1.46 3g1oA1 LEU 171 HB3 -0.18 0.06 0.09 -0.04 1.64 1.57 3g1oA1 LEU 171 HG -0.39 -0.03 -0.24 -0.04 1.64 0.94 3g1oA1 LEU 171 HD13 -0.30 -0.03 -0.02 -0.04 0.93 0.54 3g1oA1 LEU 171 HD23 -0.24 0.01 -0.07 -0.04 0.89 0.55 3g1oA1 ALA 172 H -0.20 0.58 -0.20 -0.55 8.40 8.04 3g1oA1 ALA 172 HA -0.41 0.02 0.28 -0.75 4.34 3.47 3g1oA1 ALA 172 HB3 -0.17 0.02 0.10 -0.04 1.41 1.32 3g1oA1 THR 173 H -0.21 0.35 -0.41 -0.55 8.28 7.46 3g1oA1 THR 173 HA -0.13 -0.00 0.32 -0.75 4.39 3.82 3g1oA1 THR 173 HB -0.09 0.10 0.19 -0.04 4.32 4.47 3g1oA1 THR 173 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.06 3g1oA1 ALA 174 H -0.16 0.52 -0.05 -0.55 8.40 8.17 3g1oA1 ALA 174 HA -0.09 -0.01 0.38 -0.75 4.34 3.86 3g1oA1 ALA 174 HB3 -0.14 0.03 0.07 -0.04 1.41 1.33 3g1oA1 LEU 175 H -0.35 0.53 -0.26 -0.55 8.37 7.74 3g1oA1 LEU 175 HA -0.37 0.02 0.49 -0.75 4.35 3.73 3g1oA1 LEU 175 HB2 -1.03 0.10 0.09 -0.04 1.64 0.76 3g1oA1 LEU 175 HB3 -2.01 -0.07 -0.03 -0.04 1.64 -0.51 3g1oA1 LEU 175 HG -0.62 0.13 0.01 -0.04 1.64 1.12 3g1oA1 LEU 175 HD13 -1.29 -0.01 -0.07 -0.04 0.93 -0.48 3g1oA1 LEU 175 HD23 -0.65 -0.02 -0.09 -0.04 0.89 0.10 3g1oA1 ASN 176 H -0.16 0.59 -0.08 -0.55 8.53 8.33 3g1oA1 ASN 176 HA 0.20 0.01 0.62 -0.75 4.76 4.84 3g1oA1 ASN 176 HB2 0.01 0.17 0.17 -0.04 2.88 3.20 3g1oA1 ASN 176 HB3 0.09 -0.06 0.01 -0.04 2.79 2.79 3g1oA1 ASN 176 HD21 0.30 -0.03 -0.02 -0.04 7.03 7.24 3g1oA1 ASN 176 HD22 0.03 0.11 0.01 -0.04 7.74 7.86 3g1oA1 LEU 177 H -0.03 0.72 0.03 -0.55 8.37 8.54 3g1oA1 LEU 177 HA 0.03 -0.01 0.65 -0.75 4.35 4.27 3g1oA1 LEU 177 HB2 -0.03 0.08 0.12 -0.04 1.64 1.78 3g1oA1 LEU 177 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 3g1oA1 LEU 177 HG 0.01 0.13 0.07 -0.04 1.64 1.80 3g1oA1 LEU 177 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 3g1oA1 LEU 177 HD23 0.09 -0.02 0.00 -0.04 0.89 0.92 3g1oA1 MET 178 H -0.05 0.65 -0.18 -0.55 8.47 8.34 3g1oA1 MET 178 HA -0.03 -0.01 0.44 -0.75 4.52 4.17 3g1oA1 MET 178 HB2 -0.05 0.05 0.15 -0.04 2.15 2.25 3g1oA1 MET 178 HB3 0.01 0.25 0.19 -0.04 2.03 2.44 3g1oA1 MET 178 HG2 0.04 -0.05 -0.27 -0.04 2.63 2.31 3g1oA1 MET 178 HG3 -0.00 -0.05 0.01 -0.04 2.56 2.48 3g1oA1 MET 178 HE3 0.12 0.00 0.01 -0.04 2.10 2.19 3g1oA1 ASN 179 H 0.07 0.46 -0.25 -0.55 8.53 8.26 3g1oA1 ASN 179 HA 0.00 -0.04 0.31 -0.75 4.76 4.29 3g1oA1 ASN 179 HB2 0.06 0.18 0.24 -0.04 2.88 3.33 3g1oA1 ASN 179 HB3 -0.08 -0.06 0.01 -0.04 2.79 2.62 3g1oA1 ASN 179 HD21 -0.39 -0.03 -0.01 -0.04 7.03 6.56 3g1oA1 ASN 179 HD22 -0.11 -0.00 0.02 -0.04 7.74 7.61 3g1oA1 GLU 180 H -0.08 0.56 -0.13 -0.55 8.60 8.41 3g1oA1 GLU 180 HA -0.71 -0.01 0.36 -0.75 4.29 3.18 3g1oA1 GLU 180 HB2 0.08 0.05 0.13 -0.04 2.09 2.31 3g1oA1 GLU 180 HB3 -0.02 0.07 0.21 -0.04 1.99 2.21 3g1oA1 GLU 180 HG2 -0.15 -0.01 -0.26 -0.04 2.34 1.89 3g1oA1 GLU 180 HG3 0.23 -0.03 -0.01 -0.04 2.34 2.49 3g1oA1 ARG 181 H -0.11 0.54 -0.01 -0.55 8.46 8.34 3g1oA1 ARG 181 HA -0.07 -0.00 0.40 -0.75 4.34 3.92 3g1oA1 ARG 181 HB2 -0.03 0.04 0.13 -0.04 1.90 1.99 3g1oA1 ARG 181 HB3 -0.05 0.07 0.10 -0.04 1.80 1.88 3g1oA1 ARG 181 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.59 3g1oA1 ARG 181 HG3 -0.02 -0.01 -0.10 -0.04 1.67 1.50 3g1oA1 ARG 181 HD2 -0.00 -0.03 0.08 -0.04 3.22 3.22 3g1oA1 ARG 181 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.19 3g1oA1 THR 182 H -0.11 0.69 -0.19 -0.55 8.28 8.12 3g1oA1 THR 182 HA -0.05 0.02 0.36 -0.75 4.39 3.96 3g1oA1 THR 182 HB -0.05 0.04 0.10 -0.04 4.32 4.37 3g1oA1 THR 182 HG23 -0.02 -0.04 -0.07 -0.04 1.22 1.06 3g1oA1 LEU 183 H -0.22 0.69 0.04 -0.55 8.37 8.33 3g1oA1 LEU 183 HA -0.28 -0.04 0.46 -0.75 4.35 3.73 3g1oA1 LEU 183 HB2 -0.39 0.29 0.20 -0.04 1.64 1.71 3g1oA1 LEU 183 HB3 -0.30 -0.05 -0.02 -0.04 1.64 1.23 3g1oA1 LEU 183 HG -0.06 -0.01 0.08 -0.04 1.64 1.61 3g1oA1 LEU 183 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.90 3g1oA1 LEU 183 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.00 3g1oA1 PHE 184 H -0.36 0.62 -0.13 -0.55 8.34 7.92 3g1oA1 PHE 184 HA -0.12 0.00 0.37 -0.75 4.62 4.12 3g1oA1 PHE 184 HB2 -0.07 0.08 0.08 -0.04 3.15 3.20 3g1oA1 PHE 184 HB3 -0.03 -0.05 -0.00 -0.04 3.06 2.94 3g1oA1 PHE 184 HD2 -0.13 -0.06 -0.18 -0.04 7.28 6.87 3g1oA1 PHE 184 HE2 -0.26 -0.04 -0.06 -0.04 7.38 6.98 3g1oA1 PHE 184 HZ -0.34 -0.04 -0.04 -0.04 7.32 6.87 3g1oA1 ALA 185 H 0.02 0.68 -0.03 -0.55 8.40 8.52 3g1oA1 ALA 185 HA 0.05 -0.01 0.53 -0.75 4.34 4.15 3g1oA1 ALA 185 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 3g1oA1 SER 186 H -0.07 0.51 -0.22 -0.55 8.46 8.13 3g1oA1 SER 186 HA 0.04 0.04 0.45 -0.75 4.49 4.27 3g1oA1 SER 186 HB2 -0.15 0.15 0.24 -0.04 3.95 4.15 3g1oA1 SER 186 HB3 0.07 -0.17 0.02 -0.04 3.93 3.81 3g1oA1 PHE 187 H -0.04 0.51 -0.06 -0.55 8.34 8.20 3g1oA1 PHE 187 HA 0.04 -0.02 0.35 -0.75 4.62 4.24 3g1oA1 PHE 187 HB2 0.09 0.10 0.13 -0.04 3.15 3.42 3g1oA1 PHE 187 HB3 0.03 -0.05 0.02 -0.04 3.06 3.01 3g1oA1 PHE 187 HD2 0.09 -0.04 -0.08 -0.04 7.28 7.21 3g1oA1 PHE 187 HE2 0.07 -0.06 -0.08 -0.04 7.38 7.26 3g1oA1 PHE 187 HZ 0.02 0.00 0.08 -0.04 7.32 7.38 3g1oA1 ALA 188 H 0.16 0.39 -0.27 -0.55 8.40 8.13 3g1oA1 ALA 188 HA 0.08 0.07 0.48 -0.75 4.34 4.21 3g1oA1 ALA 188 HB3 0.06 -0.02 0.07 -0.04 1.41 1.49 3g1oA1 GLY 189 H 0.10 0.36 -0.68 -0.55 8.43 7.67 3g1oA1 GLY 189 HA2 0.06 0.02 0.30 -0.51 4.01 3.88 3g1oA1 GLY 189 HA3 0.05 -0.06 0.47 -0.51 4.01 3.96 3g1oA1 GLU 190 H 0.04 0.53 -0.05 -0.55 8.60 8.57 3g1oA1 GLU 190 HA 0.02 0.04 0.28 -0.75 4.29 3.88 3g1oA1 GLU 190 HB2 0.02 0.02 -0.03 -0.04 2.09 2.06 3g1oA1 GLU 190 HB3 0.02 0.01 -0.09 -0.04 1.99 1.88 3g1oA1 GLU 190 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 3g1oA1 GLU 190 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 3g1oA1 GLN 191 H 0.02 0.15 0.09 -0.55 8.47 8.18 3g1oA1 GLN 191 HA 0.01 0.08 0.76 -0.75 4.36 4.46 3g1oA1 GLN 191 HB2 0.01 0.05 0.06 -0.04 2.15 2.24 3g1oA1 GLN 191 HB3 0.01 -0.02 0.17 -0.04 2.02 2.14 3g1oA1 GLN 191 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.33 3g1oA1 GLN 191 HG3 0.01 0.00 -0.10 -0.04 2.39 2.26 3g1oA1 GLN 191 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 3g1oA1 GLN 191 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 3g1oA1 PRO 192 HA 0.01 0.04 0.32 -0.51 4.44 4.30 3g1oA1 PRO 192 HB2 0.01 0.02 -0.13 -0.04 2.28 2.14 3g1oA1 PRO 192 HB3 0.01 0.00 0.03 -0.04 2.02 2.02 3g1oA1 PRO 192 HG2 0.00 0.01 -0.00 -0.04 2.03 2.00 3g1oA1 PRO 192 HG3 0.00 0.00 0.03 -0.04 2.03 2.03 3g1oA1 PRO 192 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 3g1oA1 PRO 192 HD3 0.01 0.07 0.23 -0.04 3.65 3.92 3g1oA1 SER 193 H 0.01 0.25 0.14 -0.55 8.46 8.31 3g1oA1 SER 193 HA 0.01 0.05 0.26 -0.75 4.49 4.06 3g1oA1 SER 193 HB2 0.02 -0.07 -0.15 -0.04 3.95 3.70 3g1oA1 SER 193 HB3 0.02 0.07 -0.23 -0.04 3.93 3.75 3g1oA1 VAL 194 H 0.01 0.15 0.07 -0.55 8.24 7.92 3g1oA1 VAL 194 HA 0.01 0.12 0.60 -0.75 4.13 4.11 3g1oA1 VAL 194 HB 0.01 -0.01 0.06 -0.04 2.12 2.15 3g1oA1 VAL 194 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 3g1oA1 VAL 194 HG23 0.01 0.00 -0.03 -0.04 0.95 0.88 3g1oA1 PRO 195 HA 0.06 0.15 0.49 -0.51 4.44 4.62 3g1oA1 PRO 195 HB2 0.05 -0.13 -0.05 -0.04 2.28 2.10 3g1oA1 PRO 195 HB3 0.04 0.09 0.10 -0.04 2.02 2.21 3g1oA1 PRO 195 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 3g1oA1 PRO 195 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 3g1oA1 PRO 195 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 3g1oA1 PRO 195 HD3 0.02 0.30 0.19 -0.04 3.65 4.13 3g1oA1 GLU 196 H 0.11 0.25 0.19 -0.55 8.60 8.60 3g1oA1 GLU 196 HA 0.23 0.08 0.32 -0.75 4.29 4.16 3g1oA1 GLU 196 HB2 0.17 0.10 0.18 -0.04 2.09 2.50 3g1oA1 GLU 196 HB3 0.20 -0.00 0.06 -0.04 1.99 2.20 3g1oA1 GLU 196 HG2 0.42 -0.05 0.05 -0.04 2.34 2.72 3g1oA1 GLU 196 HG3 0.37 0.03 -0.04 -0.04 2.34 2.66 3g1oA1 ALA 197 H 0.11 0.10 -0.21 -0.55 8.40 7.85 3g1oA1 ALA 197 HA 0.12 0.12 0.46 -0.75 4.34 4.28 3g1oA1 ALA 197 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 3g1oA1 ARG 198 H 0.06 0.66 -0.47 -0.55 8.46 8.16 3g1oA1 ARG 198 HA -0.01 0.13 0.82 -0.75 4.34 4.53 3g1oA1 ARG 198 HB2 0.02 0.11 0.03 -0.04 1.90 2.02 3g1oA1 ARG 198 HB3 0.00 -0.05 0.04 -0.04 1.80 1.76 3g1oA1 ARG 198 HG2 0.02 -0.08 -0.28 -0.04 1.67 1.29 3g1oA1 ARG 198 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 3g1oA1 ARG 198 HD2 0.00 0.11 -0.03 -0.04 3.22 3.26 3g1oA1 ARG 198 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 3g1oA1 VAL 199 H 0.05 0.36 -0.04 -0.55 8.24 8.06 3g1oA1 VAL 199 HA 0.00 0.02 0.27 -0.75 4.13 3.67 3g1oA1 VAL 199 HB 0.06 0.13 -0.06 -0.04 2.12 2.21 3g1oA1 VAL 199 HG13 0.20 0.08 0.05 -0.04 0.97 1.27 3g1oA1 VAL 199 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 3g1oA1 LEU 200 H -0.22 0.21 -0.19 -0.55 8.37 7.63 3g1oA1 LEU 200 HA -0.18 0.07 0.30 -0.75 4.35 3.79 3g1oA1 LEU 200 HB2 -0.59 0.06 0.07 -0.04 1.64 1.14 3g1oA1 LEU 200 HB3 -0.23 0.02 -0.02 -0.04 1.64 1.36 3g1oA1 LEU 200 HG -0.63 0.02 -0.03 -0.04 1.64 0.96 3g1oA1 LEU 200 HD13 -0.18 0.01 -0.06 -0.04 0.93 0.66 3g1oA1 LEU 200 HD23 -0.13 0.00 -0.03 -0.04 0.89 0.68 3g1oA1 ASP 201 H -0.08 0.16 -0.18 -0.55 8.40 7.74 3g1oA1 ASP 201 HA -0.01 0.02 0.38 -0.75 4.63 4.26 3g1oA1 ASP 201 HB2 -0.03 0.09 0.08 -0.04 2.71 2.82 3g1oA1 ASP 201 HB3 -0.01 0.02 -0.06 -0.04 2.70 2.61 3g1oA1 THR 202 H -0.01 0.43 -0.29 -0.55 8.28 7.86 3g1oA1 THR 202 HA 0.03 0.02 0.44 -0.75 4.39 4.13 3g1oA1 THR 202 HB 0.01 0.08 0.13 -0.04 4.32 4.50 3g1oA1 THR 202 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 3g1oA1 LEU 203 H 0.02 0.62 0.00 -0.55 8.37 8.47 3g1oA1 LEU 203 HA 0.15 0.00 0.41 -0.75 4.35 4.16 3g1oA1 LEU 203 HB2 -0.05 0.08 0.14 -0.04 1.64 1.78 3g1oA1 LEU 203 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 3g1oA1 LEU 203 HG 0.01 0.14 0.09 -0.04 1.64 1.84 3g1oA1 LEU 203 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 3g1oA1 LEU 203 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.85 3g1oA1 VAL 204 H 0.00 0.61 -0.14 -0.55 8.24 8.17 3g1oA1 VAL 204 HA 0.00 -0.00 0.32 -0.75 4.13 3.70 3g1oA1 VAL 204 HB 0.03 0.05 0.09 -0.04 2.12 2.25 3g1oA1 VAL 204 HG13 0.08 -0.02 -0.11 -0.04 0.97 0.89 3g1oA1 VAL 204 HG23 -0.06 0.04 -0.00 -0.04 0.95 0.89 3g1oA1 HIS 205 H 0.16 0.56 -0.16 -0.55 8.41 8.42 3g1oA1 HIS 205 HA 0.05 -0.04 0.43 -0.75 4.63 4.33 3g1oA1 HIS 205 HB2 0.02 0.02 0.16 -0.04 3.26 3.43 3g1oA1 HIS 205 HB3 0.03 0.17 0.21 -0.04 3.20 3.57 3g1oA1 HIS 205 HD2 0.02 -0.02 0.02 -0.04 6.97 6.95 3g1oA1 HIS 205 HE1 0.00 -0.00 -0.07 -0.04 7.75 7.64 3g1oA1 ILE 206 H 0.17 0.48 -0.13 -0.55 8.25 8.22 3g1oA1 ILE 206 HA -0.06 -0.01 0.32 -0.75 4.18 3.68 3g1oA1 ILE 206 HB 0.13 0.08 0.13 -0.04 1.89 2.20 3g1oA1 ILE 206 HG12 0.12 -0.04 0.01 -0.04 1.49 1.54 3g1oA1 ILE 206 HG13 0.23 0.05 0.08 -0.04 1.21 1.54 3g1oA1 ILE 206 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 3g1oA1 ILE 206 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 3g1oA1 TRP 207 H 0.34 0.62 -0.04 -0.55 7.97 8.35 3g1oA1 TRP 207 HA -0.27 0.00 0.50 -0.75 4.62 4.10 3g1oA1 TRP 207 HB2 -0.13 0.09 0.18 -0.04 3.23 3.32 3g1oA1 TRP 207 HB3 -0.46 -0.04 -0.01 -0.04 3.23 2.67 3g1oA1 TRP 207 HD1 -0.10 0.19 0.08 -0.04 7.22 7.36 3g1oA1 TRP 207 HE1 -0.10 0.04 -0.02 -0.04 10.20 10.08 3g1oA1 TRP 207 HE3 -1.26 0.00 -0.04 -0.04 7.59 6.26 3g1oA1 TRP 207 HZ2 -0.11 -0.00 -0.22 -0.04 7.44 7.08 3g1oA1 TRP 207 HZ3 -0.38 0.01 -0.02 -0.04 7.13 6.71 3g1oA1 TRP 207 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.10 3g1oA1 VAL 208 H 0.09 0.68 -0.02 -0.55 8.24 8.45 3g1oA1 VAL 208 HA 0.21 0.01 0.41 -0.75 4.13 4.01 3g1oA1 VAL 208 HB 0.06 0.11 0.15 -0.04 2.12 2.39 3g1oA1 VAL 208 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.92 3g1oA1 VAL 208 HG23 0.25 -0.02 0.02 -0.04 0.95 1.16 3g1oA1 THR 209 H -0.16 0.69 -0.00 -0.55 8.28 8.26 3g1oA1 THR 209 HA -0.04 0.02 0.47 -0.75 4.39 4.10 3g1oA1 THR 209 HB -0.12 -0.03 0.01 -0.04 4.32 4.14 3g1oA1 THR 209 HG23 -0.35 -0.00 0.04 -0.04 1.22 0.87 3g1oA1 SER 210 H -0.15 0.54 -0.09 -0.55 8.46 8.22 3g1oA1 SER 210 HA -0.13 0.09 0.65 -0.75 4.49 4.35 3g1oA1 SER 210 HB2 -0.20 -0.08 0.07 -0.04 3.95 3.69 3g1oA1 SER 210 HB3 -0.17 -0.06 0.10 -0.04 3.93 3.77 3g1oA1 ILE 211 H -0.25 0.58 -0.06 -0.55 8.25 7.98 3g1oA1 ILE 211 HA -0.33 0.05 0.67 -0.75 4.18 3.81 3g1oA1 ILE 211 HB -0.57 0.02 0.12 -0.04 1.89 1.42 3g1oA1 ILE 211 HG12 -0.49 -0.07 0.00 -0.04 1.49 0.89 3g1oA1 ILE 211 HG13 -0.51 0.02 0.04 -0.04 1.21 0.72 3g1oA1 ILE 211 HG23 -0.68 -0.02 -0.09 -0.04 0.93 0.10 3g1oA1 ILE 211 HD13 -0.98 -0.04 -0.06 -0.04 0.88 -0.24 3g1oA1 TYR 212 H -0.06 0.52 -0.05 -0.55 8.29 8.15 3g1oA1 TYR 212 HA -0.00 0.13 0.59 -0.75 4.56 4.53 3g1oA1 TYR 212 HB2 -0.00 0.08 0.11 -0.04 3.06 3.21 3g1oA1 TYR 212 HB3 0.02 -0.04 0.13 -0.04 2.98 3.05 3g1oA1 TYR 212 HD2 0.04 0.25 0.12 -0.04 7.15 7.52 3g1oA1 TYR 212 HE2 0.24 -0.04 -0.13 -0.04 6.85 6.88 3g1oA1 GLY 213 H -0.03 0.28 -0.23 -0.55 8.43 7.91 3g1oA1 GLY 213 HA2 0.02 -0.11 0.33 -0.51 4.01 3.75 3g1oA1 GLY 213 HA3 -0.01 0.15 0.31 -0.51 4.01 3.95 3g1oA1 GLU 214 H 0.01 0.05 0.20 -0.55 8.60 8.32 3g1oA1 GLU 214 HA -0.01 0.13 0.65 -0.75 4.29 4.31 3g1oA1 GLU 214 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 3g1oA1 GLU 214 HB3 0.00 -0.13 0.14 -0.04 1.99 1.97 3g1oA1 GLU 214 HG2 0.00 -0.04 0.00 -0.04 2.34 2.26 3g1oA1 GLU 214 HG3 -0.00 -0.02 -0.08 -0.04 2.34 2.19 3g1oA1 ASN 215 H -0.00 0.06 0.01 -0.55 8.53 8.04 3g1oA1 ASN 215 HA -0.02 0.25 -0.05 -0.75 4.76 4.19 3g1oA1 ASN 215 HB2 -0.01 0.02 -0.11 -0.04 2.88 2.74 3g1oA1 ASN 215 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 3g1oA1 ASN 215 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.97 3g1oA1 ASN 215 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67