============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 4 1.000 38.154 2.858 17.139 -99.200 -91.000 TYR 18 0.840 43.831 20.326 15.341 -99.200 -91.000 TYR 24 0.840 34.100 25.765 11.445 -99.200 -91.000 TYR 25 0.840 39.648 28.445 18.053 -99.200 -91.000 HIS 31 0.900 35.559 16.135 20.487 -99.200 -91.000 PHE 67 1.000 39.922 8.008 16.730 -99.200 -91.000 TYR 88 0.840 27.251 0.540 9.038 -99.200 -91.000 PHE 104 1.000 35.923 11.255 13.680 -99.200 -91.000 PHE 114 1.000 28.254 14.046 -0.139 -99.200 -91.000 TRP 126 1.040 31.188 -1.607 -5.874 -99.200 -91.000 TRP6 126 1.020 29.971 -1.017 -3.925 -99.200 -91.000 TRP 137 1.040 34.521 14.858 1.619 -99.200 -91.000 TRP6 137 1.020 34.297 12.803 0.473 -99.200 -91.000 TYR 138 0.840 37.815 15.178 -5.773 -99.200 -91.000 PHE 152 1.000 32.083 5.000 0.481 -99.200 -91.000 TRP 157 1.040 41.213 -2.123 5.043 -99.200 -91.000 TRP6 157 1.020 39.971 -0.346 5.995 -99.200 -91.000 TYR 160 0.840 42.658 5.373 4.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g3vA1 MET 1 HA -0.48 -0.09 0.19 -0.75 4.52 3.39 3g3vA1 MET 1 HB2 -0.59 0.05 0.01 -0.04 2.15 1.58 3g3vA1 MET 1 HB3 -1.68 -0.04 -0.01 -0.04 2.03 0.27 3g3vA1 MET 1 HG2 -1.43 -0.02 -0.09 -0.04 2.63 1.05 3g3vA1 MET 1 HG3 -2.37 -0.02 -0.23 -0.04 2.56 -0.10 3g3vA1 MET 1 HE3 -0.16 0.03 -0.08 -0.04 2.10 1.86 3g3vA1 ASN 2 H -0.52 0.13 0.15 -0.55 8.53 7.75 3g3vA1 ASN 2 HA -0.21 0.21 0.55 -0.75 4.76 4.56 3g3vA1 ASN 2 HB2 0.02 -0.08 0.16 -0.04 2.88 2.95 3g3vA1 ASN 2 HB3 -0.08 0.25 -0.10 -0.04 2.79 2.82 3g3vA1 ASN 2 HD21 -0.05 0.02 -0.05 -0.04 7.03 6.91 3g3vA1 ASN 2 HD22 -0.07 0.15 -0.13 -0.04 7.74 7.65 3g3vA1 ILE 3 H 0.02 0.24 0.14 -0.55 8.25 8.11 3g3vA1 ILE 3 HA -0.05 0.10 0.30 -0.75 4.18 3.78 3g3vA1 ILE 3 HB -0.01 0.05 0.14 -0.04 1.89 2.02 3g3vA1 ILE 3 HG12 -0.17 0.06 -0.01 -0.04 1.49 1.32 3g3vA1 ILE 3 HG13 -0.38 0.00 -0.15 -0.04 1.21 0.64 3g3vA1 ILE 3 HG23 -0.27 0.02 0.04 -0.04 0.93 0.67 3g3vA1 ILE 3 HD13 -0.08 0.00 0.06 -0.04 0.88 0.82 3g3vA1 PHE 4 H 0.11 0.08 -0.20 -0.55 8.34 7.78 3g3vA1 PHE 4 HA -0.06 0.14 0.42 -0.75 4.62 4.36 3g3vA1 PHE 4 HB2 -0.07 -0.03 0.04 -0.04 3.15 3.05 3g3vA1 PHE 4 HB3 0.03 0.06 -0.06 -0.04 3.06 3.05 3g3vA1 PHE 4 HD2 -0.46 -0.02 -0.01 -0.04 7.28 6.74 3g3vA1 PHE 4 HE2 -0.28 0.03 -0.05 -0.04 7.38 7.04 3g3vA1 PHE 4 HZ -0.15 0.05 0.01 -0.04 7.32 7.18 3g3vA1 GLU 5 H 0.02 0.06 -0.12 -0.55 8.60 8.01 3g3vA1 GLU 5 HA 0.02 0.09 0.46 -0.75 4.29 4.11 3g3vA1 GLU 5 HB2 -0.23 -0.10 0.13 -0.04 2.09 1.86 3g3vA1 GLU 5 HB3 -0.12 0.10 0.03 -0.04 1.99 1.95 3g3vA1 GLU 5 HG2 -0.04 0.04 0.01 -0.04 2.34 2.32 3g3vA1 GLU 5 HG3 -0.04 -0.10 0.03 -0.04 2.34 2.18 3g3vA1 MET 6 H -0.20 0.50 -0.18 -0.55 8.47 8.04 3g3vA1 MET 6 HA -0.33 0.06 0.40 -0.75 4.52 3.89 3g3vA1 MET 6 HB2 -0.37 0.01 -0.03 -0.04 2.15 1.71 3g3vA1 MET 6 HB3 -0.16 0.08 0.09 -0.04 2.03 2.00 3g3vA1 MET 6 HG2 -0.35 -0.01 -0.23 -0.04 2.63 2.00 3g3vA1 MET 6 HG3 -1.08 -0.02 -0.08 -0.04 2.56 1.34 3g3vA1 MET 6 HE3 0.00 -0.01 -0.16 -0.04 2.10 1.89 3g3vA1 LEU 7 H -0.07 0.59 -0.02 -0.55 8.37 8.33 3g3vA1 LEU 7 HA -0.05 0.03 0.50 -0.75 4.35 4.07 3g3vA1 LEU 7 HB2 0.05 0.07 0.13 -0.04 1.64 1.85 3g3vA1 LEU 7 HB3 -0.26 0.03 -0.02 -0.04 1.64 1.35 3g3vA1 LEU 7 HG -0.18 -0.04 0.03 -0.04 1.64 1.41 3g3vA1 LEU 7 HD13 -0.62 0.00 -0.06 -0.04 0.93 0.20 3g3vA1 LEU 7 HD23 -0.29 0.01 0.01 -0.04 0.89 0.57 3g3vA1 ARG 8 H 0.05 0.44 -0.30 -0.55 8.46 8.09 3g3vA1 ARG 8 HA -0.18 0.07 0.45 -0.75 4.34 3.93 3g3vA1 ARG 8 HB2 0.04 0.00 0.08 -0.04 1.90 1.98 3g3vA1 ARG 8 HB3 0.02 0.09 0.15 -0.04 1.80 2.01 3g3vA1 ARG 8 HG2 -0.00 -0.04 -0.06 -0.04 1.67 1.52 3g3vA1 ARG 8 HG3 -0.03 0.02 -0.29 -0.04 1.67 1.34 3g3vA1 ARG 8 HD2 -0.12 0.06 -0.07 -0.04 3.22 3.05 3g3vA1 ARG 8 HD3 -0.09 -0.03 -0.06 -0.04 3.22 3.00 3g3vA1 ILE 9 H 0.01 0.44 -0.22 -0.55 8.25 7.93 3g3vA1 ILE 9 HA 0.03 0.02 0.53 -0.75 4.18 4.01 3g3vA1 ILE 9 HB 0.16 0.16 0.20 -0.04 1.89 2.38 3g3vA1 ILE 9 HG12 0.05 -0.08 0.05 -0.04 1.49 1.47 3g3vA1 ILE 9 HG13 0.03 -0.01 0.05 -0.04 1.21 1.24 3g3vA1 ILE 9 HG23 0.15 -0.02 -0.12 -0.04 0.93 0.91 3g3vA1 ILE 9 HD13 0.09 -0.00 0.00 -0.04 0.88 0.94 3g3vA1 ASP 10 H 0.08 0.36 -0.11 -0.55 8.40 8.18 3g3vA1 ASP 10 HA 0.09 0.02 0.33 -0.75 4.63 4.32 3g3vA1 ASP 10 HB2 0.09 0.02 0.13 -0.04 2.71 2.91 3g3vA1 ASP 10 HB3 0.13 -0.04 -0.01 -0.04 2.70 2.74 3g3vA1 GLU 11 H -0.01 0.47 -0.22 -0.55 8.60 8.29 3g3vA1 GLU 11 HA 0.08 0.09 0.64 -0.75 4.29 4.35 3g3vA1 GLU 11 HB2 -0.07 0.11 -0.03 -0.04 2.09 2.06 3g3vA1 GLU 11 HB3 0.10 -0.15 -0.16 -0.04 1.99 1.74 3g3vA1 GLU 11 HG2 0.04 -0.08 -0.12 -0.04 2.34 2.15 3g3vA1 GLU 11 HG3 0.06 0.01 -0.12 -0.04 2.34 2.25 3g3vA1 GLY 12 H -0.03 0.35 -0.13 -0.55 8.43 8.07 3g3vA1 GLY 12 HA2 -0.04 0.06 0.34 -0.51 4.01 3.85 3g3vA1 GLY 12 HA3 -0.05 0.05 0.51 -0.51 4.01 4.00 3g3vA1 LEU 13 H -0.07 0.19 0.12 -0.55 8.37 8.07 3g3vA1 LEU 13 HA -0.04 0.28 0.63 -0.75 4.35 4.46 3g3vA1 LEU 13 HB2 -0.06 0.05 -0.13 -0.04 1.64 1.46 3g3vA1 LEU 13 HB3 -0.04 -0.03 0.05 -0.04 1.64 1.58 3g3vA1 LEU 13 HG -0.02 -0.02 -0.51 -0.04 1.64 1.06 3g3vA1 LEU 13 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.70 3g3vA1 LEU 13 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 3g3vA1 ARG 14 H 0.02 0.57 0.17 -0.55 8.46 8.67 3g3vA1 ARG 14 HA -0.05 0.11 0.84 -0.75 4.34 4.49 3g3vA1 ARG 14 HB2 -0.20 0.03 0.05 -0.04 1.90 1.73 3g3vA1 ARG 14 HB3 -0.10 -0.01 0.08 -0.04 1.80 1.73 3g3vA1 ARG 14 HG2 -0.20 0.05 -0.03 -0.04 1.67 1.46 3g3vA1 ARG 14 HG3 -0.30 -0.06 -0.53 -0.04 1.67 0.74 3g3vA1 ARG 14 HD2 -0.47 0.03 -0.07 -0.04 3.22 2.66 3g3vA1 ARG 14 HD3 -1.64 0.01 -0.10 -0.04 3.22 1.45 3g3vA1 LEU 15 H 0.02 0.19 0.15 -0.55 8.37 8.18 3g3vA1 LEU 15 HA 0.05 0.08 0.59 -0.75 4.35 4.32 3g3vA1 LEU 15 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 3g3vA1 LEU 15 HB3 0.02 0.25 0.22 -0.04 1.64 2.09 3g3vA1 LEU 15 HG 0.01 0.00 -0.10 -0.04 1.64 1.51 3g3vA1 LEU 15 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 3g3vA1 LEU 15 HD23 0.02 0.00 -0.34 -0.04 0.89 0.54 3g3vA1 LYS 16 H 0.08 0.11 -0.06 -0.55 8.42 7.99 3g3vA1 LYS 16 HA 0.06 0.35 1.10 -0.75 4.32 5.08 3g3vA1 LYS 16 HB2 0.07 -0.03 0.04 -0.04 1.87 1.90 3g3vA1 LYS 16 HB3 0.06 0.00 0.09 -0.04 1.79 1.90 3g3vA1 LYS 16 HG2 0.03 0.08 -0.01 -0.04 1.46 1.52 3g3vA1 LYS 16 HG3 0.03 -0.16 -0.21 -0.04 1.46 1.08 3g3vA1 LYS 16 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 3g3vA1 LYS 16 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 3g3vA1 LYS 16 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 3g3vA1 LYS 16 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 3g3vA1 ILE 17 H 0.07 0.33 0.26 -0.55 8.25 8.36 3g3vA1 ILE 17 HA 0.11 0.17 0.48 -0.75 4.18 4.18 3g3vA1 ILE 17 HB 0.02 -0.04 0.15 -0.04 1.89 1.99 3g3vA1 ILE 17 HG12 0.02 0.04 -0.05 -0.04 1.49 1.46 3g3vA1 ILE 17 HG13 0.02 0.08 0.11 -0.04 1.21 1.38 3g3vA1 ILE 17 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 3g3vA1 ILE 17 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.64 3g3vA1 TYR 18 H -0.05 0.67 0.44 -0.55 8.29 8.80 3g3vA1 TYR 18 HA 0.11 0.12 0.76 -0.75 4.56 4.79 3g3vA1 TYR 18 HB2 0.05 -0.02 0.11 -0.04 3.06 3.15 3g3vA1 TYR 18 HB3 0.05 0.07 -0.16 -0.04 2.98 2.90 3g3vA1 TYR 18 HD2 0.05 0.24 -0.19 -0.04 7.15 7.20 3g3vA1 TYR 18 HE2 0.05 -0.05 -0.26 -0.04 6.85 6.55 3g3vA1 LYS 19 H 0.20 0.17 0.12 -0.55 8.42 8.35 3g3vA1 LYS 19 HA -0.11 0.22 0.62 -0.75 4.32 4.29 3g3vA1 LYS 19 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 3g3vA1 LYS 19 HB3 -0.11 -0.03 -0.13 -0.04 1.79 1.48 3g3vA1 LYS 19 HG2 -0.41 0.01 -0.29 -0.04 1.46 0.73 3g3vA1 LYS 19 HG3 -0.01 -0.07 -0.12 -0.04 1.46 1.22 3g3vA1 LYS 19 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.53 3g3vA1 LYS 19 HD3 -0.24 0.19 -0.02 -0.04 1.68 1.58 3g3vA1 LYS 19 HE2 -0.37 0.00 -0.04 -0.04 2.99 2.53 3g3vA1 LYS 19 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 3g3vA1 ASP 20 H -0.07 0.45 0.12 -0.55 8.40 8.35 3g3vA1 ASP 20 HA 0.19 0.20 0.46 -0.75 4.63 4.73 3g3vA1 ASP 20 HB2 0.09 0.01 0.17 -0.04 2.71 2.94 3g3vA1 ASP 20 HB3 -0.02 0.11 0.03 -0.04 2.70 2.78 3g3vA1 THR 21 H 0.06 0.20 0.15 -0.55 8.28 8.14 3g3vA1 THR 21 HA 0.01 0.15 0.27 -0.75 4.39 4.07 3g3vA1 THR 21 HB 0.01 0.08 0.10 -0.04 4.32 4.47 3g3vA1 THR 21 HG23 0.05 0.01 0.07 -0.04 1.22 1.31 3g3vA1 GLU 22 H -0.08 -0.03 -0.26 -0.55 8.60 7.69 3g3vA1 GLU 22 HA -0.16 0.22 0.63 -0.75 4.29 4.23 3g3vA1 GLU 22 HB2 -0.37 -0.08 -0.01 -0.04 2.09 1.59 3g3vA1 GLU 22 HB3 -0.47 0.04 0.08 -0.04 1.99 1.60 3g3vA1 GLU 22 HG2 0.01 -0.08 -0.07 -0.04 2.34 2.16 3g3vA1 GLU 22 HG3 0.09 0.04 -0.01 -0.04 2.34 2.41 3g3vA1 GLY 23 H -0.17 0.36 -0.52 -0.55 8.43 7.56 3g3vA1 GLY 23 HA2 -0.17 0.07 0.19 -0.51 4.01 3.59 3g3vA1 GLY 23 HA3 -0.25 0.15 0.64 -0.51 4.01 4.04 3g3vA1 TYR 24 H -0.23 -0.08 -0.13 -0.55 8.29 7.31 3g3vA1 TYR 24 HA -0.21 0.26 0.85 -0.75 4.56 4.71 3g3vA1 TYR 24 HB2 -0.07 -0.10 -0.00 -0.04 3.06 2.84 3g3vA1 TYR 24 HB3 -0.07 0.22 0.02 -0.04 2.98 3.12 3g3vA1 TYR 24 HD2 -0.05 0.05 -0.07 -0.04 7.15 7.03 3g3vA1 TYR 24 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.80 3g3vA1 TYR 25 H -0.05 0.23 0.17 -0.55 8.29 8.09 3g3vA1 TYR 25 HA -0.06 0.23 0.49 -0.75 4.56 4.46 3g3vA1 TYR 25 HB2 -0.00 -0.02 0.16 -0.04 3.06 3.16 3g3vA1 TYR 25 HB3 -0.02 -0.03 -0.00 -0.04 2.98 2.88 3g3vA1 TYR 25 HD2 0.01 0.10 -0.14 -0.04 7.15 7.08 3g3vA1 TYR 25 HE2 0.02 0.01 -0.38 -0.04 6.85 6.46 3g3vA1 THR 26 H -0.14 0.63 0.49 -0.55 8.28 8.71 3g3vA1 THR 26 HA -0.09 0.15 0.83 -0.75 4.39 4.52 3g3vA1 THR 26 HB -0.97 0.01 -0.16 -0.04 4.32 3.16 3g3vA1 THR 26 HG23 -0.09 0.01 -0.42 -0.04 1.22 0.68 3g3vA1 ILE 27 H 0.04 0.57 0.19 -0.55 8.25 8.50 3g3vA1 ILE 27 HA 0.22 0.18 0.40 -0.75 4.18 4.23 3g3vA1 ILE 27 HB 0.07 -0.01 -0.23 -0.04 1.89 1.69 3g3vA1 ILE 27 HG12 0.10 -0.04 -0.10 -0.04 1.49 1.41 3g3vA1 ILE 27 HG13 0.16 0.10 -0.20 -0.04 1.21 1.22 3g3vA1 ILE 27 HG23 0.12 0.01 -0.22 -0.04 0.93 0.80 3g3vA1 ILE 27 HD13 0.06 0.01 -0.26 -0.04 0.88 0.65 3g3vA1 GLY 28 H 0.20 0.61 0.23 -0.55 8.43 8.92 3g3vA1 GLY 28 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 3g3vA1 GLY 28 HA3 0.11 -0.00 0.32 -0.51 4.01 3.93 3g3vA1 ILE 29 H 0.07 0.16 0.10 -0.55 8.25 8.03 3g3vA1 ILE 29 HA -0.03 0.46 0.79 -0.75 4.18 4.64 3g3vA1 ILE 29 HB -0.48 -0.06 0.17 -0.04 1.89 1.48 3g3vA1 ILE 29 HG12 -0.23 0.19 -0.05 -0.04 1.49 1.35 3g3vA1 ILE 29 HG13 -0.11 -0.22 -0.18 -0.04 1.21 0.66 3g3vA1 ILE 29 HG23 -0.80 0.05 -0.06 -0.04 0.93 0.08 3g3vA1 ILE 29 HD13 -0.31 -0.01 -0.09 -0.04 0.88 0.43 3g3vA1 GLY 30 H 0.24 0.28 -0.31 -0.55 8.43 8.09 3g3vA1 GLY 30 HA2 0.22 -0.01 0.17 -0.51 4.01 3.89 3g3vA1 GLY 30 HA3 0.32 0.07 0.28 -0.51 4.01 4.17 3g3vA1 HIS 31 H 0.23 0.39 -0.26 -0.55 8.41 8.22 3g3vA1 HIS 31 HA 0.00 0.17 0.74 -0.75 4.63 4.79 3g3vA1 HIS 31 HB2 0.11 -0.04 -0.06 -0.04 3.26 3.23 3g3vA1 HIS 31 HB3 0.06 0.01 0.08 -0.04 3.20 3.31 3g3vA1 HIS 31 HD2 0.01 -0.13 -0.29 -0.04 6.97 6.52 3g3vA1 HIS 31 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 3g3vA1 LEU 32 H -0.30 0.25 0.14 -0.55 8.37 7.91 3g3vA1 LEU 32 HA -0.11 0.04 0.41 -0.75 4.35 3.94 3g3vA1 LEU 32 HB2 -0.11 0.05 0.05 -0.04 1.64 1.59 3g3vA1 LEU 32 HB3 -0.23 0.01 0.10 -0.04 1.64 1.48 3g3vA1 LEU 32 HG -0.14 -0.04 -0.46 -0.04 1.64 0.96 3g3vA1 LEU 32 HD13 -0.03 0.04 -0.14 -0.04 0.93 0.75 3g3vA1 LEU 32 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 3g3vA1 LEU 33 H -0.03 0.63 0.40 -0.55 8.37 8.82 3g3vA1 LEU 33 HA 0.00 0.15 0.73 -0.75 4.35 4.48 3g3vA1 LEU 33 HB2 0.06 0.04 -0.01 -0.04 1.64 1.69 3g3vA1 LEU 33 HB3 0.04 -0.07 -0.02 -0.04 1.64 1.55 3g3vA1 LEU 33 HG 0.09 0.11 -0.16 -0.04 1.64 1.64 3g3vA1 LEU 33 HD13 0.04 -0.01 -0.23 -0.04 0.93 0.69 3g3vA1 LEU 33 HD23 0.14 -0.00 -0.15 -0.04 0.89 0.83 3g3vA1 THR 34 H 0.01 0.42 0.20 -0.55 8.28 8.37 3g3vA1 THR 34 HA -0.06 0.12 0.54 -0.75 4.39 4.24 3g3vA1 THR 34 HB 0.01 0.19 -0.24 -0.04 4.32 4.24 3g3vA1 THR 34 HG23 0.12 0.01 -0.17 -0.04 1.22 1.13 3g3vA1 LYS 35 H -0.14 0.17 0.12 -0.55 8.42 8.01 3g3vA1 LYS 35 HA -0.41 0.17 0.80 -0.75 4.32 4.13 3g3vA1 LYS 35 HB2 -0.23 -0.01 0.05 -0.04 1.87 1.64 3g3vA1 LYS 35 HB3 -0.51 0.04 0.11 -0.04 1.79 1.39 3g3vA1 LYS 35 HG2 -1.08 0.03 -0.07 -0.04 1.46 0.30 3g3vA1 LYS 35 HG3 -0.36 -0.03 -0.05 -0.04 1.46 0.98 3g3vA1 LYS 35 HD2 -0.23 -0.01 -0.01 -0.04 1.69 1.40 3g3vA1 LYS 35 HD3 -0.46 0.02 -0.01 -0.04 1.68 1.19 3g3vA1 LYS 35 HE2 -0.32 0.01 -0.04 -0.04 2.99 2.60 3g3vA1 LYS 35 HE3 -0.22 0.01 -0.05 -0.04 2.99 2.68 3g3vA1 SER 36 H 0.00 -0.04 -0.13 -0.55 8.46 7.75 3g3vA1 SER 36 HA 0.04 0.17 0.49 -0.75 4.49 4.44 3g3vA1 SER 36 HB2 0.02 0.05 0.10 -0.04 3.95 4.08 3g3vA1 SER 36 HB3 0.05 -0.01 0.07 -0.04 3.93 3.99 3g3vA1 PRO 37 HA 0.09 0.17 0.42 -0.51 4.44 4.61 3g3vA1 PRO 37 HB2 0.07 -0.04 -0.00 -0.04 2.28 2.27 3g3vA1 PRO 37 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 3g3vA1 PRO 37 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 3g3vA1 PRO 37 HG3 0.05 0.12 0.11 -0.04 2.03 2.27 3g3vA1 PRO 37 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 3g3vA1 PRO 37 HD3 0.06 0.24 0.27 -0.04 3.65 4.17 3g3vA1 SER 38 H 0.13 0.03 -0.60 -0.55 8.46 7.47 3g3vA1 SER 38 HA 0.10 0.19 0.64 -0.75 4.49 4.67 3g3vA1 SER 38 HB2 0.04 0.13 0.02 -0.04 3.95 4.10 3g3vA1 SER 38 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 3g3vA1 LEU 39 H 0.01 0.28 0.21 -0.55 8.37 8.33 3g3vA1 LEU 39 HA -0.78 0.13 0.44 -0.75 4.35 3.38 3g3vA1 LEU 39 HB2 -0.14 0.12 0.12 -0.04 1.64 1.70 3g3vA1 LEU 39 HB3 -0.09 -0.01 0.09 -0.04 1.64 1.59 3g3vA1 LEU 39 HG -0.17 -0.06 -0.11 -0.04 1.64 1.27 3g3vA1 LEU 39 HD13 -0.45 0.00 0.03 -0.04 0.93 0.47 3g3vA1 LEU 39 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.83 3g3vA1 ASN 40 H -0.05 0.09 -0.19 -0.55 8.53 7.84 3g3vA1 ASN 40 HA -0.06 0.12 0.56 -0.75 4.76 4.62 3g3vA1 ASN 40 HB2 -0.02 -0.03 0.06 -0.04 2.88 2.85 3g3vA1 ASN 40 HB3 -0.02 0.06 -0.06 -0.04 2.79 2.74 3g3vA1 ASN 40 HD21 -0.01 0.06 0.00 -0.04 7.03 7.04 3g3vA1 ASN 40 HD22 -0.01 0.00 0.01 -0.04 7.74 7.71 3g3vA1 ALA 41 H -0.03 0.10 -0.22 -0.55 8.40 7.71 3g3vA1 ALA 41 HA -0.01 0.09 0.48 -0.75 4.34 4.14 3g3vA1 ALA 41 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 3g3vA1 ALA 42 H -0.11 0.32 -0.33 -0.55 8.40 7.73 3g3vA1 ALA 42 HA -0.02 0.09 0.42 -0.75 4.34 4.07 3g3vA1 ALA 42 HB3 -0.22 0.05 0.03 -0.04 1.41 1.23 3g3vA1 LYS 43 H -0.11 0.48 -0.11 -0.55 8.42 8.14 3g3vA1 LYS 43 HA -0.04 0.01 0.45 -0.75 4.32 3.98 3g3vA1 LYS 43 HB2 -0.06 0.10 0.19 -0.04 1.87 2.06 3g3vA1 LYS 43 HB3 -0.03 -0.09 0.05 -0.04 1.79 1.67 3g3vA1 LYS 43 HG2 -0.05 -0.09 -0.00 -0.04 1.46 1.27 3g3vA1 LYS 43 HG3 -0.11 0.17 0.08 -0.04 1.46 1.56 3g3vA1 LYS 43 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.53 3g3vA1 LYS 43 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.51 3g3vA1 LYS 43 HE2 -0.04 0.02 -0.15 -0.04 2.99 2.78 3g3vA1 LYS 43 HE3 -0.07 0.01 -0.06 -0.04 2.99 2.83 3g3vA1 SER 44 H -0.03 0.46 -0.28 -0.55 8.46 8.06 3g3vA1 SER 44 HA -0.01 0.01 0.48 -0.75 4.49 4.21 3g3vA1 SER 44 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.99 3g3vA1 SER 44 HB3 -0.01 0.10 0.14 -0.04 3.93 4.12 3g3vA1 GLU 45 H -0.01 0.46 -0.14 -0.55 8.60 8.37 3g3vA1 GLU 45 HA 0.01 0.04 0.52 -0.75 4.29 4.10 3g3vA1 GLU 45 HB2 0.01 0.03 0.13 -0.04 2.09 2.23 3g3vA1 GLU 45 HB3 0.03 0.05 0.04 -0.04 1.99 2.07 3g3vA1 GLU 45 HG2 0.00 0.13 0.11 -0.04 2.34 2.54 3g3vA1 GLU 45 HG3 0.00 0.10 0.01 -0.04 2.34 2.42 3g3vA1 LEU 46 H 0.00 0.54 -0.21 -0.55 8.37 8.15 3g3vA1 LEU 46 HA 0.03 0.06 0.37 -0.75 4.35 4.06 3g3vA1 LEU 46 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 3g3vA1 LEU 46 HB3 -0.00 0.04 0.17 -0.04 1.64 1.81 3g3vA1 LEU 46 HG 0.01 -0.03 -0.26 -0.04 1.64 1.32 3g3vA1 LEU 46 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 3g3vA1 LEU 46 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 3g3vA1 ASP 47 H -0.00 0.59 -0.02 -0.55 8.40 8.41 3g3vA1 ASP 47 HA -0.00 0.08 0.59 -0.75 4.63 4.54 3g3vA1 ASP 47 HB2 -0.00 0.11 0.19 -0.04 2.71 2.96 3g3vA1 ASP 47 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.65 3g3vA1 LYS 48 H 0.00 0.46 -0.26 -0.55 8.42 8.07 3g3vA1 LYS 48 HA 0.00 0.01 0.47 -0.75 4.32 4.04 3g3vA1 LYS 48 HB2 0.00 -0.05 0.11 -0.04 1.87 1.90 3g3vA1 LYS 48 HB3 0.01 0.13 0.22 -0.04 1.79 2.11 3g3vA1 LYS 48 HG2 0.01 0.05 -0.18 -0.04 1.46 1.30 3g3vA1 LYS 48 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 3g3vA1 LYS 48 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.61 3g3vA1 LYS 48 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 3g3vA1 LYS 48 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 3g3vA1 LYS 48 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 3g3vA1 ALA 49 H 0.01 0.54 -0.09 -0.55 8.40 8.31 3g3vA1 ALA 49 HA 0.01 0.03 0.44 -0.75 4.34 4.06 3g3vA1 ALA 49 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 3g3vA1 ILE 50 H -0.01 0.41 -0.18 -0.55 8.25 7.92 3g3vA1 ILE 50 HA -0.02 0.08 0.55 -0.75 4.18 4.04 3g3vA1 ILE 50 HB -0.00 0.04 0.10 -0.04 1.89 1.99 3g3vA1 ILE 50 HG12 -0.01 0.19 0.01 -0.04 1.49 1.64 3g3vA1 ILE 50 HG13 -0.00 -0.11 -0.08 -0.04 1.21 0.98 3g3vA1 ILE 50 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.73 3g3vA1 ILE 50 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 3g3vA1 GLY 51 H -0.00 0.60 0.02 -0.55 8.43 8.50 3g3vA1 GLY 51 HA2 -0.00 0.02 0.31 -0.51 4.01 3.84 3g3vA1 GLY 51 HA3 -0.00 0.08 0.59 -0.51 4.01 4.17 3g3vA1 ARG 52 H -0.00 0.29 0.13 -0.55 8.46 8.33 3g3vA1 ARG 52 HA -0.00 0.09 0.40 -0.75 4.34 4.08 3g3vA1 ARG 52 HB2 -0.00 -0.06 0.09 -0.04 1.90 1.89 3g3vA1 ARG 52 HB3 -0.00 0.17 -0.13 -0.04 1.80 1.80 3g3vA1 ARG 52 HG2 -0.00 -0.02 -0.29 -0.04 1.67 1.32 3g3vA1 ARG 52 HG3 0.00 -0.02 -0.50 -0.04 1.67 1.11 3g3vA1 ARG 52 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 3g3vA1 ARG 52 HD3 0.00 0.03 -0.11 -0.04 3.22 3.10 3g3vA1 ASN 53 H -0.00 0.19 0.09 -0.55 8.53 8.27 3g3vA1 ASN 53 HA -0.00 0.03 0.62 -0.75 4.76 4.65 3g3vA1 ASN 53 HB2 -0.00 0.03 0.13 -0.04 2.88 2.99 3g3vA1 ASN 53 HB3 -0.00 0.04 0.19 -0.04 2.79 2.98 3g3vA1 ASN 53 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 3g3vA1 ASN 53 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 3g3vA1 THR 54 H -0.00 0.13 0.24 -0.55 8.28 8.10 3g3vA1 THR 54 HA 0.00 0.25 0.53 -0.75 4.39 4.43 3g3vA1 THR 54 HB 0.01 0.20 -0.01 -0.04 4.32 4.47 3g3vA1 THR 54 HG23 0.00 0.07 -0.13 -0.04 1.22 1.13 3g3vA1 ASN 55 H -0.01 0.04 0.04 -0.55 8.53 8.06 3g3vA1 ASN 55 HA -0.01 0.00 0.32 -0.75 4.76 4.32 3g3vA1 ASN 55 HB2 -0.00 -0.01 -0.14 -0.04 2.88 2.69 3g3vA1 ASN 55 HB3 0.00 0.18 0.21 -0.04 2.79 3.14 3g3vA1 ASN 55 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.02 3g3vA1 ASN 55 HD22 0.00 0.04 0.05 -0.04 7.74 7.78 3g3vA1 GLY 56 H -0.00 -0.00 -0.28 -0.55 8.43 7.60 3g3vA1 GLY 56 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.72 3g3vA1 GLY 56 HA3 -0.00 0.12 0.36 -0.51 4.01 3.97 3g3vA1 VAL 57 H 0.01 0.36 -0.34 -0.55 8.24 7.71 3g3vA1 VAL 57 HA 0.03 0.31 1.21 -0.75 4.13 4.92 3g3vA1 VAL 57 HB 0.01 0.04 0.06 -0.04 2.12 2.20 3g3vA1 VAL 57 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 3g3vA1 VAL 57 HG23 0.02 0.01 -0.12 -0.04 0.95 0.81 3g3vA1 ILE 58 H 0.03 0.66 0.33 -0.55 8.25 8.71 3g3vA1 ILE 58 HA 0.01 0.22 1.00 -0.75 4.18 4.66 3g3vA1 ILE 58 HB 0.02 -0.12 0.11 -0.04 1.89 1.85 3g3vA1 ILE 58 HG12 0.04 0.08 -0.01 -0.04 1.49 1.56 3g3vA1 ILE 58 HG13 0.03 -0.00 -0.19 -0.04 1.21 1.02 3g3vA1 ILE 58 HG23 0.02 0.01 -0.25 -0.04 0.93 0.66 3g3vA1 ILE 58 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 3g3vA1 THR 59 H 0.01 0.10 0.17 -0.55 8.28 8.01 3g3vA1 THR 59 HA 0.01 0.27 0.81 -0.75 4.39 4.74 3g3vA1 THR 59 HB 0.01 -0.01 0.18 -0.04 4.32 4.46 3g3vA1 THR 59 HG23 0.01 0.06 0.01 -0.04 1.22 1.25 3g3vA1 LYS 60 H 0.01 0.22 0.18 -0.55 8.42 8.27 3g3vA1 LYS 60 HA 0.02 0.11 0.39 -0.75 4.32 4.09 3g3vA1 LYS 60 HB2 0.01 0.07 0.12 -0.04 1.87 2.03 3g3vA1 LYS 60 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 3g3vA1 LYS 60 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.25 3g3vA1 LYS 60 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 3g3vA1 LYS 60 HD2 0.00 0.03 -0.00 -0.04 1.69 1.67 3g3vA1 LYS 60 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 3g3vA1 LYS 60 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3g3vA1 LYS 60 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 3g3vA1 ASP 61 H 0.01 0.10 -0.06 -0.55 8.40 7.91 3g3vA1 ASP 61 HA 0.02 0.11 0.46 -0.75 4.63 4.47 3g3vA1 ASP 61 HB2 0.01 -0.05 0.05 -0.04 2.71 2.67 3g3vA1 ASP 61 HB3 0.01 0.09 -0.05 -0.04 2.70 2.70 3g3vA1 GLU 62 H 0.01 0.02 -0.33 -0.55 8.60 7.77 3g3vA1 GLU 62 HA 0.01 0.13 0.54 -0.75 4.29 4.22 3g3vA1 GLU 62 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 3g3vA1 GLU 62 HB3 0.00 0.08 0.00 -0.04 1.99 2.04 3g3vA1 GLU 62 HG2 0.00 0.14 0.03 -0.04 2.34 2.47 3g3vA1 GLU 62 HG3 0.01 -0.09 0.01 -0.04 2.34 2.22 3g3vA1 ALA 63 H 0.03 0.48 -0.11 -0.55 8.40 8.24 3g3vA1 ALA 63 HA 0.04 0.04 0.43 -0.75 4.34 4.10 3g3vA1 ALA 63 HB3 0.04 0.02 0.06 -0.04 1.41 1.48 3g3vA1 GLU 64 H 0.06 0.52 -0.18 -0.55 8.60 8.45 3g3vA1 GLU 64 HA 0.24 0.03 0.48 -0.75 4.29 4.28 3g3vA1 GLU 64 HB2 0.06 0.08 0.15 -0.04 2.09 2.33 3g3vA1 GLU 64 HB3 0.09 -0.03 0.03 -0.04 1.99 2.04 3g3vA1 GLU 64 HG2 0.15 -0.02 0.01 -0.04 2.34 2.44 3g3vA1 GLU 64 HG3 0.07 0.03 0.01 -0.04 2.34 2.41 3g3vA1 LYS 65 H 0.06 0.42 -0.23 -0.55 8.42 8.12 3g3vA1 LYS 65 HA 0.05 0.02 0.61 -0.75 4.32 4.25 3g3vA1 LYS 65 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 3g3vA1 LYS 65 HB3 0.02 0.10 0.17 -0.04 1.79 2.04 3g3vA1 LYS 65 HG2 0.02 0.00 -0.13 -0.04 1.46 1.31 3g3vA1 LYS 65 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 3g3vA1 LYS 65 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 3g3vA1 LYS 65 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 3g3vA1 LYS 65 HE2 0.00 0.08 0.00 -0.04 2.99 3.03 3g3vA1 LYS 65 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3g3vA1 LEU 66 H 0.04 0.51 -0.06 -0.55 8.37 8.31 3g3vA1 LEU 66 HA -0.01 0.06 0.47 -0.75 4.35 4.11 3g3vA1 LEU 66 HB2 0.01 0.08 0.12 -0.04 1.64 1.82 3g3vA1 LEU 66 HB3 -0.22 -0.02 -0.02 -0.04 1.64 1.33 3g3vA1 LEU 66 HG -0.08 0.13 0.03 -0.04 1.64 1.68 3g3vA1 LEU 66 HD13 -0.28 -0.02 -0.11 -0.04 0.93 0.48 3g3vA1 LEU 66 HD23 -0.25 0.00 -0.05 -0.04 0.89 0.55 3g3vA1 PHE 67 H 0.28 0.41 -0.29 -0.55 8.34 8.19 3g3vA1 PHE 67 HA 0.25 0.07 0.41 -0.75 4.62 4.60 3g3vA1 PHE 67 HB2 0.14 0.06 0.14 -0.04 3.15 3.45 3g3vA1 PHE 67 HB3 0.14 0.08 0.19 -0.04 3.06 3.43 3g3vA1 PHE 67 HD2 0.22 0.01 0.03 -0.04 7.28 7.50 3g3vA1 PHE 67 HE2 -0.17 0.01 -0.03 -0.04 7.38 7.14 3g3vA1 PHE 67 HZ -0.15 -0.01 0.02 -0.04 7.32 7.15 3g3vA1 ASN 68 H 0.18 0.63 -0.02 -0.55 8.53 8.77 3g3vA1 ASN 68 HA 0.18 -0.04 0.49 -0.75 4.76 4.64 3g3vA1 ASN 68 HB2 0.06 0.14 0.21 -0.04 2.88 3.25 3g3vA1 ASN 68 HB3 0.05 -0.04 0.03 -0.04 2.79 2.78 3g3vA1 ASN 68 HD21 -0.07 -0.08 -0.01 -0.04 7.03 6.83 3g3vA1 ASN 68 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 3g3vA1 GLN 69 H 0.09 0.56 -0.20 -0.55 8.47 8.38 3g3vA1 GLN 69 HA 0.05 -0.01 0.45 -0.75 4.36 4.09 3g3vA1 GLN 69 HB2 0.07 0.15 0.16 -0.04 2.15 2.48 3g3vA1 GLN 69 HB3 0.05 -0.05 0.01 -0.04 2.02 1.99 3g3vA1 GLN 69 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 3g3vA1 GLN 69 HG3 0.04 0.09 0.08 -0.04 2.39 2.56 3g3vA1 GLN 69 HE21 0.00 0.05 -0.02 -0.04 6.97 6.97 3g3vA1 GLN 69 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.60 3g3vA1 ASP 70 H 0.18 0.59 -0.14 -0.55 8.40 8.48 3g3vA1 ASP 70 HA 0.09 0.01 0.48 -0.75 4.63 4.45 3g3vA1 ASP 70 HB2 0.50 0.08 0.17 -0.04 2.71 3.42 3g3vA1 ASP 70 HB3 0.11 -0.02 0.02 -0.04 2.70 2.76 3g3vA1 VAL 71 H 0.07 0.64 -0.05 -0.55 8.24 8.35 3g3vA1 VAL 71 HA 0.07 0.04 0.48 -0.75 4.13 3.97 3g3vA1 VAL 71 HB -0.32 0.09 0.15 -0.04 2.12 1.99 3g3vA1 VAL 71 HG13 -0.59 -0.03 -0.10 -0.04 0.97 0.20 3g3vA1 VAL 71 HG23 -0.80 0.02 -0.01 -0.04 0.95 0.12 3g3vA1 ASP 72 H 0.03 0.58 -0.09 -0.55 8.40 8.37 3g3vA1 ASP 72 HA 0.01 -0.03 0.41 -0.75 4.63 4.26 3g3vA1 ASP 72 HB2 0.05 0.11 0.16 -0.04 2.71 2.99 3g3vA1 ASP 72 HB3 0.03 0.12 0.15 -0.04 2.70 2.96 3g3vA1 ALA 73 H 0.03 0.60 -0.17 -0.55 8.40 8.31 3g3vA1 ALA 73 HA -0.00 -0.01 0.38 -0.75 4.34 3.95 3g3vA1 ALA 73 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3g3vA1 ALA 74 H 0.03 0.53 -0.25 -0.55 8.40 8.17 3g3vA1 ALA 74 HA -0.01 -0.02 0.44 -0.75 4.34 4.00 3g3vA1 ALA 74 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 3g3vA1 VAL 75 H -0.02 0.58 -0.10 -0.55 8.24 8.15 3g3vA1 VAL 75 HA -0.13 -0.00 0.43 -0.75 4.13 3.67 3g3vA1 VAL 75 HB -0.04 0.12 0.17 -0.04 2.12 2.33 3g3vA1 VAL 75 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.71 3g3vA1 VAL 75 HG23 -0.03 0.03 0.03 -0.04 0.95 0.94 3g3vA1 ARG 76 H -0.04 0.67 -0.04 -0.55 8.46 8.49 3g3vA1 ARG 76 HA -0.06 0.01 0.41 -0.75 4.34 3.94 3g3vA1 ARG 76 HB2 -0.02 0.10 0.13 -0.04 1.90 2.06 3g3vA1 ARG 76 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 3g3vA1 ARG 76 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.59 3g3vA1 ARG 76 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 3g3vA1 ARG 76 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3g3vA1 ARG 76 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.13 3g3vA1 GLY 77 H -0.04 0.60 -0.27 -0.55 8.43 8.17 3g3vA1 GLY 77 HA2 -0.03 -0.00 0.46 -0.51 4.01 3.92 3g3vA1 GLY 77 HA3 -0.04 0.04 0.30 -0.51 4.01 3.81 3g3vA1 ILE 78 H -0.09 0.56 -0.12 -0.55 8.25 8.05 3g3vA1 ILE 78 HA -0.06 -0.06 0.51 -0.75 4.18 3.82 3g3vA1 ILE 78 HB -0.27 0.19 0.19 -0.04 1.89 1.96 3g3vA1 ILE 78 HG12 -0.01 -0.07 -0.03 -0.04 1.49 1.33 3g3vA1 ILE 78 HG13 -0.05 0.04 0.04 -0.04 1.21 1.19 3g3vA1 ILE 78 HG23 -0.24 -0.02 -0.25 -0.04 0.93 0.38 3g3vA1 ILE 78 HD13 0.00 -0.00 -0.14 -0.04 0.88 0.70 3g3vA1 LEU 79 H -0.15 0.49 -0.14 -0.55 8.37 8.03 3g3vA1 LEU 79 HA -0.10 0.02 0.26 -0.75 4.35 3.78 3g3vA1 LEU 79 HB2 -0.09 0.06 0.10 -0.04 1.64 1.67 3g3vA1 LEU 79 HB3 -0.06 -0.04 0.05 -0.04 1.64 1.56 3g3vA1 LEU 79 HG -0.31 0.12 0.04 -0.04 1.64 1.45 3g3vA1 LEU 79 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 3g3vA1 LEU 79 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 3g3vA1 ARG 80 H -0.05 0.30 -0.41 -0.55 8.46 7.75 3g3vA1 ARG 80 HA -0.02 0.13 0.76 -0.75 4.34 4.46 3g3vA1 ARG 80 HB2 -0.02 -0.08 0.12 -0.04 1.90 1.88 3g3vA1 ARG 80 HB3 -0.02 0.05 0.07 -0.04 1.80 1.85 3g3vA1 ARG 80 HG2 -0.03 0.09 0.12 -0.04 1.67 1.81 3g3vA1 ARG 80 HG3 -0.02 -0.01 -0.37 -0.04 1.67 1.22 3g3vA1 ARG 80 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 3g3vA1 ARG 80 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.13 3g3vA1 ASN 81 H -0.03 0.39 -0.29 -0.55 8.53 8.06 3g3vA1 ASN 81 HA -0.01 0.09 0.80 -0.75 4.76 4.89 3g3vA1 ASN 81 HB2 -0.02 0.15 0.14 -0.04 2.88 3.11 3g3vA1 ASN 81 HB3 -0.02 0.04 0.26 -0.04 2.79 3.04 3g3vA1 ASN 81 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 3g3vA1 ASN 81 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 3g3vA1 ALA 82 H -0.00 0.15 0.20 -0.55 8.40 8.21 3g3vA1 ALA 82 HA 0.00 0.17 0.29 -0.75 4.34 4.04 3g3vA1 ALA 82 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 3g3vA1 LYS 83 H 0.01 -0.00 -0.11 -0.55 8.42 7.76 3g3vA1 LYS 83 HA 0.01 0.20 0.71 -0.75 4.32 4.49 3g3vA1 LYS 83 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 3g3vA1 LYS 83 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 3g3vA1 LYS 83 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 3g3vA1 LYS 83 HG3 0.01 -0.12 -0.00 -0.04 1.46 1.30 3g3vA1 LYS 83 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3g3vA1 LYS 83 HD3 0.01 0.09 0.03 -0.04 1.68 1.77 3g3vA1 LYS 83 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 3g3vA1 LYS 83 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 3g3vA1 LEU 84 H 0.01 0.03 -0.22 -0.55 8.37 7.64 3g3vA1 LEU 84 HA 0.04 0.12 0.54 -0.75 4.35 4.29 3g3vA1 LEU 84 HB2 -0.00 0.16 0.18 -0.04 1.64 1.94 3g3vA1 LEU 84 HB3 0.02 -0.03 0.01 -0.04 1.64 1.61 3g3vA1 LEU 84 HG 0.01 -0.10 -0.03 -0.04 1.64 1.47 3g3vA1 LEU 84 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 3g3vA1 LEU 84 HD23 0.01 0.01 -0.21 -0.04 0.89 0.66 3g3vA1 LYS 85 H 0.01 0.56 0.04 -0.55 8.42 8.48 3g3vA1 LYS 85 HA 0.05 -0.04 0.24 -0.75 4.32 3.81 3g3vA1 LYS 85 HB2 -0.01 0.17 0.09 -0.04 1.87 2.08 3g3vA1 LYS 85 HB3 0.02 0.03 0.06 -0.04 1.79 1.85 3g3vA1 LYS 85 HG2 0.05 -0.07 -0.27 -0.04 1.46 1.12 3g3vA1 LYS 85 HG3 0.02 -0.09 0.02 -0.04 1.46 1.37 3g3vA1 LYS 85 HD2 -0.00 0.32 0.09 -0.04 1.69 2.06 3g3vA1 LYS 85 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 3g3vA1 LYS 85 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3g3vA1 LYS 85 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 3g3vA1 PRO 86 HA 0.05 0.05 0.40 -0.51 4.44 4.44 3g3vA1 PRO 86 HB2 0.02 0.04 -0.09 -0.04 2.28 2.21 3g3vA1 PRO 86 HB3 0.02 0.00 0.05 -0.04 2.02 2.05 3g3vA1 PRO 86 HG2 0.03 0.11 -0.13 -0.04 2.03 2.00 3g3vA1 PRO 86 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 3g3vA1 PRO 86 HD2 0.03 -0.06 -0.43 -0.04 3.68 3.17 3g3vA1 PRO 86 HD3 0.02 0.11 0.00 -0.04 3.65 3.75 3g3vA1 VAL 87 H 0.06 0.26 -0.39 -0.55 8.24 7.61 3g3vA1 VAL 87 HA 0.05 0.07 0.48 -0.75 4.13 3.97 3g3vA1 VAL 87 HB 0.08 0.08 0.13 -0.04 2.12 2.36 3g3vA1 VAL 87 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 3g3vA1 VAL 87 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 3g3vA1 TYR 88 H 0.20 0.61 -0.03 -0.55 8.29 8.52 3g3vA1 TYR 88 HA 0.06 -0.04 0.37 -0.75 4.56 4.19 3g3vA1 TYR 88 HB2 0.03 -0.02 0.03 -0.04 3.06 3.06 3g3vA1 TYR 88 HB3 0.02 0.13 0.09 -0.04 2.98 3.18 3g3vA1 TYR 88 HD2 0.03 0.02 -0.14 -0.04 7.15 7.02 3g3vA1 TYR 88 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 3g3vA1 ASP 89 H 0.17 0.64 -0.14 -0.55 8.40 8.52 3g3vA1 ASP 89 HA 0.09 -0.02 0.36 -0.75 4.63 4.31 3g3vA1 ASP 89 HB2 0.07 0.08 0.10 -0.04 2.71 2.92 3g3vA1 ASP 89 HB3 0.06 -0.05 -0.01 -0.04 2.70 2.66 3g3vA1 SER 90 H 0.05 0.34 -0.47 -0.55 8.46 7.83 3g3vA1 SER 90 HA 0.03 0.01 0.46 -0.75 4.49 4.23 3g3vA1 SER 90 HB2 0.03 -0.03 0.16 -0.04 3.95 4.07 3g3vA1 SER 90 HB3 0.03 0.04 0.15 -0.04 3.93 4.11 3g3vA1 LEU 91 H -0.02 0.39 -0.35 -0.55 8.37 7.84 3g3vA1 LEU 91 HA 0.12 0.07 0.50 -0.75 4.35 4.29 3g3vA1 LEU 91 HB2 -0.12 0.09 0.03 -0.04 1.64 1.60 3g3vA1 LEU 91 HB3 -0.02 -0.17 -0.05 -0.04 1.64 1.36 3g3vA1 LEU 91 HG 0.10 0.32 -0.07 -0.04 1.64 1.94 3g3vA1 LEU 91 HD13 0.15 -0.05 -0.24 -0.04 0.93 0.76 3g3vA1 LEU 91 HD23 0.32 -0.02 -0.10 -0.04 0.89 1.05 3g3vA1 ASP 92 H -0.01 0.07 0.18 -0.55 8.40 8.10 3g3vA1 ASP 92 HA -0.05 0.20 0.61 -0.75 4.63 4.63 3g3vA1 ASP 92 HB2 -0.09 -0.11 0.20 -0.04 2.71 2.68 3g3vA1 ASP 92 HB3 -0.03 0.14 0.18 -0.04 2.70 2.94 3g3vA1 ALA 93 H -0.08 0.18 0.18 -0.55 8.40 8.13 3g3vA1 ALA 93 HA -0.10 0.15 0.18 -0.75 4.34 3.82 3g3vA1 ALA 93 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 3g3vA1 VAL 94 H -0.21 0.12 -0.09 -0.55 8.24 7.51 3g3vA1 VAL 94 HA -0.50 0.07 0.46 -0.75 4.13 3.42 3g3vA1 VAL 94 HB -0.47 0.07 0.02 -0.04 2.12 1.70 3g3vA1 VAL 94 HG13 -1.29 -0.02 -0.41 -0.04 0.97 -0.79 3g3vA1 VAL 94 HG23 -0.43 0.01 -0.00 -0.04 0.95 0.49 3g3vA1 ARG 95 H -0.29 0.12 -0.19 -0.55 8.46 7.54 3g3vA1 ARG 95 HA -0.41 0.06 0.35 -0.75 4.34 3.59 3g3vA1 ARG 95 HB2 -0.13 0.03 0.05 -0.04 1.90 1.81 3g3vA1 ARG 95 HB3 0.06 0.03 0.02 -0.04 1.80 1.87 3g3vA1 ARG 95 HG2 -0.39 0.10 0.02 -0.04 1.67 1.35 3g3vA1 ARG 95 HG3 -0.42 -0.10 0.06 -0.04 1.67 1.16 3g3vA1 ARG 95 HD2 -0.81 -0.05 0.05 -0.04 3.22 2.37 3g3vA1 ARG 95 HD3 -0.57 -0.00 0.05 -0.04 3.22 2.66 3g3vA1 ARG 96 H -0.19 0.48 -0.31 -0.55 8.46 7.89 3g3vA1 ARG 96 HA -0.13 0.06 0.47 -0.75 4.34 3.99 3g3vA1 ARG 96 HB2 -0.19 0.08 0.04 -0.04 1.90 1.79 3g3vA1 ARG 96 HB3 -0.30 -0.08 -0.06 -0.04 1.80 1.32 3g3vA1 ARG 96 HG2 -0.94 -0.00 0.03 -0.04 1.67 0.71 3g3vA1 ARG 96 HG3 -0.32 0.18 -0.19 -0.04 1.67 1.30 3g3vA1 ARG 96 HD2 -0.26 -0.14 -0.14 -0.04 3.22 2.64 3g3vA1 ARG 96 HD3 -0.86 -0.12 -0.07 -0.04 3.22 2.13 3g3vA1 ALA 97 H -0.12 0.40 -0.29 -0.55 8.40 7.85 3g3vA1 ALA 97 HA 0.03 -0.01 0.47 -0.75 4.34 4.07 3g3vA1 ALA 97 HB3 0.10 0.05 0.06 -0.04 1.41 1.58 3g3vA1 ALA 98 H -0.31 0.36 -0.27 -0.55 8.40 7.62 3g3vA1 ALA 98 HA -0.22 -0.00 0.45 -0.75 4.34 3.82 3g3vA1 ALA 98 HB3 -1.13 0.06 0.04 -0.04 1.41 0.33 3g3vA1 LEU 99 H -0.03 0.48 -0.23 -0.55 8.37 8.03 3g3vA1 LEU 99 HA 0.28 0.02 0.39 -0.75 4.35 4.28 3g3vA1 LEU 99 HB2 0.32 0.06 0.05 -0.04 1.64 2.03 3g3vA1 LEU 99 HB3 0.22 0.14 0.10 -0.04 1.64 2.07 3g3vA1 LEU 99 HG 0.14 -0.05 -0.18 -0.04 1.64 1.51 3g3vA1 LEU 99 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.93 3g3vA1 LEU 99 HD23 0.26 0.01 -0.08 -0.04 0.89 1.05 3g3vA1 ILE 100 H 0.08 0.55 -0.14 -0.55 8.25 8.20 3g3vA1 ILE 100 HA 0.06 0.02 0.39 -0.75 4.18 3.90 3g3vA1 ILE 100 HB 0.02 0.08 0.13 -0.04 1.89 2.09 3g3vA1 ILE 100 HG12 0.08 -0.03 -0.03 -0.04 1.49 1.47 3g3vA1 ILE 100 HG13 0.23 0.26 0.06 -0.04 1.21 1.72 3g3vA1 ILE 100 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 3g3vA1 ILE 100 HD13 0.12 -0.03 -0.07 -0.04 0.88 0.86 3g3vA1 ASN 101 H 0.01 0.57 -0.24 -0.55 8.53 8.33 3g3vA1 ASN 101 HA 0.04 -0.00 0.37 -0.75 4.76 4.41 3g3vA1 ASN 101 HB2 0.00 0.07 0.10 -0.04 2.88 3.01 3g3vA1 ASN 101 HB3 0.05 0.15 0.13 -0.04 2.79 3.07 3g3vA1 ASN 101 HD21 0.14 0.01 -0.11 -0.04 7.03 7.02 3g3vA1 ASN 101 HD22 0.02 -0.03 -0.12 -0.04 7.74 7.57 3g3vA1 MET 102 H 0.02 0.50 -0.20 -0.55 8.47 8.24 3g3vA1 MET 102 HA -0.11 -0.00 0.35 -0.75 4.52 4.01 3g3vA1 MET 102 HB2 -0.11 0.15 0.11 -0.04 2.15 2.26 3g3vA1 MET 102 HB3 -0.43 -0.07 -0.04 -0.04 2.03 1.44 3g3vA1 MET 102 HG2 -0.52 -0.07 -0.02 -0.04 2.63 1.98 3g3vA1 MET 102 HG3 0.03 0.19 0.03 -0.04 2.56 2.78 3g3vA1 MET 102 HE3 -1.40 -0.02 -0.05 -0.04 2.10 0.60 3g3vA1 VAL 103 H 0.01 0.54 -0.23 -0.55 8.24 8.01 3g3vA1 VAL 103 HA -0.04 0.03 0.27 -0.75 4.13 3.64 3g3vA1 VAL 103 HB 0.03 0.12 0.11 -0.04 2.12 2.35 3g3vA1 VAL 103 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 3g3vA1 VAL 103 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 3g3vA1 PHE 104 H 0.19 0.66 -0.14 -0.55 8.34 8.50 3g3vA1 PHE 104 HA 0.01 -0.02 0.38 -0.75 4.62 4.25 3g3vA1 PHE 104 HB2 0.02 0.00 0.09 -0.04 3.15 3.21 3g3vA1 PHE 104 HB3 0.05 0.14 0.13 -0.04 3.06 3.33 3g3vA1 PHE 104 HD2 0.06 0.00 -0.20 -0.04 7.28 7.10 3g3vA1 PHE 104 HE2 0.17 -0.04 -0.08 -0.04 7.38 7.40 3g3vA1 PHE 104 HZ 0.27 0.16 -0.02 -0.04 7.32 7.69 3g3vA1 GLN 105 H 0.18 0.38 -0.29 -0.55 8.47 8.19 3g3vA1 GLN 105 HA 0.18 0.08 0.45 -0.75 4.36 4.32 3g3vA1 GLN 105 HB2 0.25 0.01 0.05 -0.04 2.15 2.41 3g3vA1 GLN 105 HB3 0.11 0.03 0.12 -0.04 2.02 2.24 3g3vA1 GLN 105 HG2 0.18 -0.02 -0.22 -0.04 2.40 2.30 3g3vA1 GLN 105 HG3 0.21 -0.02 0.02 -0.04 2.39 2.55 3g3vA1 GLN 105 HE21 0.39 -0.01 -0.03 -0.04 6.97 7.28 3g3vA1 GLN 105 HE22 0.26 -0.03 -0.03 -0.04 7.69 7.85 3g3vA1 MET 106 H -0.02 0.58 0.05 -0.55 8.47 8.53 3g3vA1 MET 106 HA 0.02 0.22 0.96 -0.75 4.52 4.96 3g3vA1 MET 106 HB2 0.01 -0.10 0.12 -0.04 2.15 2.14 3g3vA1 MET 106 HB3 -0.03 0.00 -0.05 -0.04 2.03 1.90 3g3vA1 MET 106 HG2 -0.22 0.35 0.04 -0.04 2.63 2.76 3g3vA1 MET 106 HG3 -0.10 -0.01 -0.18 -0.04 2.56 2.24 3g3vA1 MET 106 HE3 -1.03 -0.01 -0.04 -0.04 2.10 0.98 3g3vA1 GLY 107 H -0.03 0.55 -0.07 -0.55 8.43 8.33 3g3vA1 GLY 107 HA2 -0.05 0.14 0.39 -0.51 4.01 3.99 3g3vA1 GLY 107 HA3 -0.03 0.04 0.60 -0.51 4.01 4.11 3g3vA1 GLU 108 H -0.03 0.18 0.16 -0.55 8.60 8.37 3g3vA1 GLU 108 HA -0.02 0.09 0.33 -0.75 4.29 3.94 3g3vA1 GLU 108 HB2 -0.02 0.07 0.04 -0.04 2.09 2.13 3g3vA1 GLU 108 HB3 -0.02 -0.01 0.17 -0.04 1.99 2.09 3g3vA1 GLU 108 HG2 -0.01 -0.02 -0.27 -0.04 2.34 2.00 3g3vA1 GLU 108 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.24 3g3vA1 THR 109 H -0.01 0.10 -0.05 -0.55 8.28 7.76 3g3vA1 THR 109 HA 0.00 0.07 0.36 -0.75 4.39 4.07 3g3vA1 THR 109 HB -0.00 0.03 0.04 -0.04 4.32 4.35 3g3vA1 THR 109 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 3g3vA1 GLY 110 H 0.01 0.19 -0.31 -0.55 8.43 7.78 3g3vA1 GLY 110 HA2 0.07 0.03 0.38 -0.51 4.01 3.98 3g3vA1 GLY 110 HA3 0.05 0.16 0.22 -0.51 4.01 3.94 3g3vA1 VAL 111 H -0.01 0.43 -0.26 -0.55 8.24 7.85 3g3vA1 VAL 111 HA -0.08 0.05 0.34 -0.75 4.13 3.69 3g3vA1 VAL 111 HB -0.05 0.05 0.02 -0.04 2.12 2.10 3g3vA1 VAL 111 HG13 -0.16 -0.00 -0.11 -0.04 0.97 0.65 3g3vA1 VAL 111 HG23 -0.20 0.04 -0.23 -0.04 0.95 0.51 3g3vA1 ALA 112 H 0.02 0.52 -0.16 -0.55 8.40 8.24 3g3vA1 ALA 112 HA 0.04 0.02 0.30 -0.75 4.34 3.94 3g3vA1 ALA 112 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 3g3vA1 GLY 113 H 0.11 0.31 -0.82 -0.55 8.43 7.48 3g3vA1 GLY 113 HA2 0.02 0.03 0.55 -0.51 4.01 4.10 3g3vA1 GLY 113 HA3 0.03 0.06 0.30 -0.51 4.01 3.90 3g3vA1 PHE 114 H 0.32 0.69 -0.27 -0.55 8.34 8.52 3g3vA1 PHE 114 HA -0.01 0.09 0.61 -0.75 4.62 4.55 3g3vA1 PHE 114 HB2 -0.06 0.23 0.19 -0.04 3.15 3.47 3g3vA1 PHE 114 HB3 -0.04 -0.16 0.19 -0.04 3.06 3.00 3g3vA1 PHE 114 HD2 -0.02 0.09 0.04 -0.04 7.28 7.34 3g3vA1 PHE 114 HE2 0.08 0.06 -0.04 -0.04 7.38 7.44 3g3vA1 PHE 114 HZ 0.09 -0.14 -0.01 -0.04 7.32 7.21 3g3vA1 THR 115 H 0.02 0.51 -0.54 -0.55 8.28 7.73 3g3vA1 THR 115 HA 0.03 0.10 0.17 -0.75 4.39 3.94 3g3vA1 THR 115 HB -0.01 -0.05 0.10 -0.04 4.32 4.32 3g3vA1 THR 115 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 3g3vA1 ASN 116 H 0.01 0.13 -0.14 -0.55 8.53 7.98 3g3vA1 ASN 116 HA -0.00 0.09 0.47 -0.75 4.76 4.57 3g3vA1 ASN 116 HB2 0.00 0.02 0.05 -0.04 2.88 2.91 3g3vA1 ASN 116 HB3 -0.00 0.05 -0.01 -0.04 2.79 2.78 3g3vA1 ASN 116 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 3g3vA1 ASN 116 HD22 -0.02 0.05 0.03 -0.04 7.74 7.75 3g3vA1 SER 117 H 0.07 0.14 -0.18 -0.55 8.46 7.94 3g3vA1 SER 117 HA 0.02 0.09 0.47 -0.75 4.49 4.32 3g3vA1 SER 117 HB2 0.14 0.08 0.05 -0.04 3.95 4.18 3g3vA1 SER 117 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 3g3vA1 LEU 118 H 0.04 0.59 -0.14 -0.55 8.37 8.31 3g3vA1 LEU 118 HA -0.04 0.01 0.38 -0.75 4.35 3.94 3g3vA1 LEU 118 HB2 0.01 0.12 0.03 -0.04 1.64 1.76 3g3vA1 LEU 118 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.58 3g3vA1 LEU 118 HG 0.05 0.21 -0.07 -0.04 1.64 1.78 3g3vA1 LEU 118 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 3g3vA1 LEU 118 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 3g3vA1 ARG 119 H -0.01 0.38 -0.25 -0.55 8.46 8.04 3g3vA1 ARG 119 HA -0.02 0.05 0.45 -0.75 4.34 4.06 3g3vA1 ARG 119 HB2 -0.01 0.04 0.12 -0.04 1.90 2.00 3g3vA1 ARG 119 HB3 -0.02 0.11 0.16 -0.04 1.80 2.01 3g3vA1 ARG 119 HG2 -0.04 -0.01 -0.23 -0.04 1.67 1.34 3g3vA1 ARG 119 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.61 3g3vA1 ARG 119 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3g3vA1 ARG 119 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 3g3vA1 MET 120 H -0.03 0.47 -0.13 -0.55 8.47 8.23 3g3vA1 MET 120 HA -0.10 0.01 0.47 -0.75 4.52 4.15 3g3vA1 MET 120 HB2 -0.03 0.12 0.13 -0.04 2.15 2.32 3g3vA1 MET 120 HB3 -0.06 -0.02 -0.01 -0.04 2.03 1.90 3g3vA1 MET 120 HG2 -0.05 -0.07 -0.01 -0.04 2.63 2.46 3g3vA1 MET 120 HG3 -0.03 0.07 0.05 -0.04 2.56 2.60 3g3vA1 MET 120 HE3 -0.01 -0.02 -0.05 -0.04 2.10 1.98 3g3vA1 LEU 121 H -0.06 0.56 -0.21 -0.55 8.37 8.11 3g3vA1 LEU 121 HA -0.02 -0.01 0.42 -0.75 4.35 3.99 3g3vA1 LEU 121 HB2 -0.04 0.10 0.11 -0.04 1.64 1.78 3g3vA1 LEU 121 HB3 0.12 -0.02 -0.05 -0.04 1.64 1.64 3g3vA1 LEU 121 HG -0.12 0.13 -0.01 -0.04 1.64 1.60 3g3vA1 LEU 121 HD13 -0.52 -0.03 -0.13 -0.04 0.93 0.20 3g3vA1 LEU 121 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 3g3vA1 GLN 122 H -0.05 0.54 -0.14 -0.55 8.47 8.28 3g3vA1 GLN 122 HA -0.01 0.06 0.40 -0.75 4.36 4.06 3g3vA1 GLN 122 HB2 -0.02 0.12 0.16 -0.04 2.15 2.37 3g3vA1 GLN 122 HB3 -0.04 0.05 0.05 -0.04 2.02 2.03 3g3vA1 GLN 122 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.30 3g3vA1 GLN 122 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 3g3vA1 GLN 122 HE21 0.01 -0.05 -0.08 -0.04 6.97 6.81 3g3vA1 GLN 122 HE22 0.00 0.02 -0.07 -0.04 7.69 7.61 3g3vA1 GLN 123 H -0.14 0.32 -0.39 -0.55 8.47 7.71 3g3vA1 GLN 123 HA -0.13 0.09 0.53 -0.75 4.36 4.09 3g3vA1 GLN 123 HB2 -0.15 0.02 0.11 -0.04 2.15 2.09 3g3vA1 GLN 123 HB3 -0.15 -0.07 0.08 -0.04 2.02 1.84 3g3vA1 GLN 123 HG2 -0.08 -0.03 0.01 -0.04 2.40 2.26 3g3vA1 GLN 123 HG3 -0.08 0.10 0.00 -0.04 2.39 2.38 3g3vA1 GLN 123 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.81 3g3vA1 GLN 123 HE22 -0.05 0.00 -0.02 -0.04 7.69 7.58 3g3vA1 LYS 124 H -0.45 0.38 -0.64 -0.55 8.42 7.15 3g3vA1 LYS 124 HA -2.02 0.07 0.29 -0.75 4.32 1.91 3g3vA1 LYS 124 HB2 -0.43 0.11 0.17 -0.04 1.87 1.68 3g3vA1 LYS 124 HB3 -0.85 -0.11 0.22 -0.04 1.79 1.01 3g3vA1 LYS 124 HG2 -0.27 0.14 -0.03 -0.04 1.46 1.26 3g3vA1 LYS 124 HG3 -0.18 0.07 -0.28 -0.04 1.46 1.03 3g3vA1 LYS 124 HD2 0.03 -0.07 0.03 -0.04 1.69 1.64 3g3vA1 LYS 124 HD3 0.39 -0.08 0.05 -0.04 1.68 2.00 3g3vA1 LYS 124 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 3g3vA1 LYS 124 HE3 0.12 -0.10 0.05 -0.04 2.99 3.02 3g3vA1 ARG 125 H -0.47 0.57 -0.14 -0.55 8.46 7.86 3g3vA1 ARG 125 HA -0.32 0.11 0.79 -0.75 4.34 4.17 3g3vA1 ARG 125 HB2 -0.15 -0.00 0.18 -0.04 1.90 1.88 3g3vA1 ARG 125 HB3 -0.12 -0.11 0.09 -0.04 1.80 1.63 3g3vA1 ARG 125 HG2 -0.20 0.09 -0.15 -0.04 1.67 1.38 3g3vA1 ARG 125 HG3 -0.20 0.06 -0.14 -0.04 1.67 1.35 3g3vA1 ARG 125 HD2 -0.09 -0.05 0.00 -0.04 3.22 3.04 3g3vA1 ARG 125 HD3 -0.10 0.04 -0.02 -0.04 3.22 3.10 3g3vA1 TRP 126 H -0.28 0.34 -0.01 -0.55 7.97 7.47 3g3vA1 TRP 126 HA 0.01 0.08 0.03 -0.75 4.62 3.98 3g3vA1 TRP 126 HB2 0.01 -0.06 0.14 -0.04 3.23 3.29 3g3vA1 TRP 126 HB3 0.03 0.10 0.10 -0.04 3.23 3.42 3g3vA1 TRP 126 HD1 0.00 -0.05 0.09 -0.04 7.22 7.22 3g3vA1 TRP 126 HE1 -0.00 -0.04 0.06 -0.04 10.20 10.18 3g3vA1 TRP 126 HE3 0.02 -0.08 -0.12 -0.04 7.59 7.36 3g3vA1 TRP 126 HZ2 -0.01 -0.01 0.06 -0.04 7.44 7.44 3g3vA1 TRP 126 HZ3 0.01 -0.06 0.02 -0.04 7.13 7.05 3g3vA1 TRP 126 HH2 0.00 0.02 0.03 -0.04 7.19 7.21 3g3vA1 ASP 127 H 0.15 0.11 0.00 -0.55 8.40 8.12 3g3vA1 ASP 127 HA 0.12 0.09 0.49 -0.75 4.63 4.57 3g3vA1 ASP 127 HB2 0.06 -0.03 0.08 -0.04 2.71 2.77 3g3vA1 ASP 127 HB3 0.05 0.04 -0.02 -0.04 2.70 2.72 3g3vA1 GLU 128 H 0.03 0.04 -0.31 -0.55 8.60 7.81 3g3vA1 GLU 128 HA 0.02 0.10 0.44 -0.75 4.29 4.09 3g3vA1 GLU 128 HB2 -0.03 0.07 0.04 -0.04 2.09 2.14 3g3vA1 GLU 128 HB3 -0.01 0.01 0.02 -0.04 1.99 1.98 3g3vA1 GLU 128 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.30 3g3vA1 GLU 128 HG3 -0.00 -0.13 -0.03 -0.04 2.34 2.14 3g3vA1 ALA 129 H 0.04 0.54 -0.13 -0.55 8.40 8.30 3g3vA1 ALA 129 HA 0.02 -0.01 0.49 -0.75 4.34 4.09 3g3vA1 ALA 129 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.34 3g3vA1 ALA 130 H 0.12 0.46 -0.27 -0.55 8.40 8.16 3g3vA1 ALA 130 HA 0.14 -0.04 0.20 -0.75 4.34 3.88 3g3vA1 ALA 130 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 3g3vA1 ASN 132 HA 0.02 -0.09 0.32 -0.75 4.76 4.26 3g3vA1 ASN 132 HB2 0.02 0.08 0.11 -0.04 2.88 3.05 3g3vA1 ASN 132 HB3 0.05 0.05 0.07 -0.04 2.79 2.92 3g3vA1 ASN 132 HD21 0.00 -0.05 0.00 -0.04 7.03 6.94 3g3vA1 ASN 132 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 3g3vA1 LEU 133 H 0.11 0.81 -0.61 -0.55 8.37 8.14 3g3vA1 LEU 133 HA 0.39 -0.05 0.34 -0.75 4.35 4.28 3g3vA1 LEU 133 HB2 0.22 0.15 0.06 -0.04 1.64 2.03 3g3vA1 LEU 133 HB3 0.53 -0.12 -0.05 -0.04 1.64 1.95 3g3vA1 LEU 133 HG 0.09 0.16 -0.04 -0.04 1.64 1.81 3g3vA1 LEU 133 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.75 3g3vA1 LEU 133 HD23 0.07 -0.04 -0.04 -0.04 0.89 0.85 3g3vA1 ALA 134 H 0.02 0.40 0.05 -0.55 8.40 8.32 3g3vA1 ALA 134 HA -0.21 -0.01 0.47 -0.75 4.34 3.83 3g3vA1 ALA 134 HB3 -0.59 0.01 0.03 -0.04 1.41 0.82 3g3vA1 LYS 135 H 0.02 0.40 -0.46 -0.55 8.42 7.83 3g3vA1 LYS 135 HA -0.00 0.08 0.68 -0.75 4.32 4.32 3g3vA1 LYS 135 HB2 0.01 0.15 0.23 -0.04 1.87 2.22 3g3vA1 LYS 135 HB3 0.00 -0.06 0.14 -0.04 1.79 1.82 3g3vA1 LYS 135 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.34 3g3vA1 LYS 135 HG3 -0.03 -0.01 -0.05 -0.04 1.46 1.32 3g3vA1 LYS 135 HD2 -0.00 0.03 0.06 -0.04 1.69 1.74 3g3vA1 LYS 135 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 3g3vA1 LYS 135 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3g3vA1 LYS 135 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 3g3vA1 SER 136 H 0.14 0.46 -0.10 -0.55 8.46 8.41 3g3vA1 SER 136 HA 0.07 0.15 0.80 -0.75 4.49 4.76 3g3vA1 SER 136 HB2 0.37 -0.15 0.05 -0.04 3.95 4.19 3g3vA1 SER 136 HB3 0.29 0.23 -0.29 -0.04 3.93 4.12 3g3vA1 ARG 137 H 0.12 0.22 0.14 -0.55 8.46 8.38 3g3vA1 ARG 137 HA 0.12 0.12 0.54 -0.75 4.34 4.36 3g3vA1 ARG 137 HB2 0.08 0.05 0.13 -0.04 1.90 2.13 3g3vA1 ARG 137 HB3 0.15 -0.02 0.11 -0.04 1.80 2.00 3g3vA1 ARG 137 HG2 0.13 -0.01 -0.22 -0.04 1.67 1.53 3g3vA1 ARG 137 HG3 0.08 0.03 0.03 -0.04 1.67 1.77 3g3vA1 ARG 137 HD2 0.07 0.01 0.01 -0.04 3.22 3.26 3g3vA1 ARG 137 HD3 0.10 0.00 -0.04 -0.04 3.22 3.25 3g3vA1 TRP 138 H 0.45 0.11 -0.15 -0.55 7.97 7.83 3g3vA1 TRP 138 HA 0.13 0.06 0.30 -0.75 4.62 4.35 3g3vA1 TRP 138 HB2 0.28 0.03 0.05 -0.04 3.23 3.55 3g3vA1 TRP 138 HB3 0.33 0.01 0.04 -0.04 3.23 3.56 3g3vA1 TRP 138 HD1 0.11 -0.01 -0.03 -0.04 7.22 7.25 3g3vA1 TRP 138 HE1 0.09 0.01 -0.09 -0.04 10.20 10.16 3g3vA1 TRP 138 HE3 0.28 0.11 -0.03 -0.04 7.59 7.91 3g3vA1 TRP 138 HZ2 0.10 -0.00 -0.08 -0.04 7.44 7.41 3g3vA1 TRP 138 HZ3 0.14 0.03 -0.09 -0.04 7.13 7.17 3g3vA1 TRP 138 HH2 0.16 -0.02 -0.06 -0.04 7.19 7.23 3g3vA1 TYR 139 H 0.38 0.14 -0.27 -0.55 8.29 7.99 3g3vA1 TYR 139 HA -0.54 0.00 0.33 -0.75 4.56 3.60 3g3vA1 TYR 139 HB2 -0.09 0.02 0.09 -0.04 3.06 3.04 3g3vA1 TYR 139 HB3 0.01 0.17 0.12 -0.04 2.98 3.24 3g3vA1 TYR 139 HD2 -0.15 -0.01 -0.13 -0.04 7.15 6.82 3g3vA1 TYR 139 HE2 -0.06 -0.04 -0.03 -0.04 6.85 6.67 3g3vA1 ASN 140 H 0.15 0.34 -0.21 -0.55 8.53 8.27 3g3vA1 ASN 140 HA -0.05 0.06 0.54 -0.75 4.76 4.55 3g3vA1 ASN 140 HB2 0.09 0.02 0.19 -0.04 2.88 3.13 3g3vA1 ASN 140 HB3 0.04 -0.04 0.05 -0.04 2.79 2.81 3g3vA1 ASN 140 HD21 0.13 -0.03 0.01 -0.04 7.03 7.10 3g3vA1 ASN 140 HD22 0.14 0.17 -0.02 -0.04 7.74 7.99 3g3vA1 GLN 141 H 0.01 0.50 -0.16 -0.55 8.47 8.27 3g3vA1 GLN 141 HA -0.02 0.11 0.67 -0.75 4.36 4.36 3g3vA1 GLN 141 HB2 0.07 0.00 0.03 -0.04 2.15 2.22 3g3vA1 GLN 141 HB3 0.03 -0.04 -0.01 -0.04 2.02 1.96 3g3vA1 GLN 141 HG2 0.06 0.07 -0.01 -0.04 2.40 2.48 3g3vA1 GLN 141 HG3 0.06 -0.07 -0.05 -0.04 2.39 2.30 3g3vA1 GLN 141 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 3g3vA1 GLN 141 HE22 0.03 -0.04 -0.08 -0.04 7.69 7.56 3g3vA1 THR 142 H -0.14 0.56 -0.06 -0.55 8.28 8.09 3g3vA1 THR 142 HA -0.10 0.22 0.90 -0.75 4.39 4.65 3g3vA1 THR 142 HB -0.05 -0.14 0.14 -0.04 4.32 4.23 3g3vA1 THR 142 HG23 0.05 0.01 -0.10 -0.04 1.22 1.13 3g3vA1 PRO 143 HA -0.74 0.13 0.43 -0.51 4.44 3.75 3g3vA1 PRO 143 HB2 -0.29 -0.04 -0.02 -0.04 2.28 1.88 3g3vA1 PRO 143 HB3 -0.58 0.09 0.10 -0.04 2.02 1.58 3g3vA1 PRO 143 HG2 -0.17 -0.02 0.05 -0.04 2.03 1.85 3g3vA1 PRO 143 HG3 -0.23 0.20 0.01 -0.04 2.03 1.97 3g3vA1 PRO 143 HD2 -0.15 0.01 0.07 -0.04 3.68 3.57 3g3vA1 PRO 143 HD3 -0.16 0.30 -0.62 -0.04 3.65 3.12 3g3vA1 ASN 144 H -0.17 0.19 -0.05 -0.55 8.53 7.96 3g3vA1 ASN 144 HA -0.13 0.09 0.45 -0.75 4.76 4.41 3g3vA1 ASN 144 HB2 -0.08 0.01 0.08 -0.04 2.88 2.84 3g3vA1 ASN 144 HB3 -0.08 0.05 -0.02 -0.04 2.79 2.70 3g3vA1 ASN 144 HD21 -0.06 0.02 0.01 -0.04 7.03 6.96 3g3vA1 ASN 144 HD22 -0.06 0.03 0.02 -0.04 7.74 7.69 3g3vA1 ARG 145 H -0.11 0.13 -0.16 -0.55 8.46 7.77 3g3vA1 ARG 145 HA -0.02 0.09 0.52 -0.75 4.34 4.18 3g3vA1 ARG 145 HB2 0.02 0.04 0.09 -0.04 1.90 2.00 3g3vA1 ARG 145 HB3 -0.00 0.08 0.04 -0.04 1.80 1.88 3g3vA1 ARG 145 HG2 0.18 -0.09 -0.07 -0.04 1.67 1.65 3g3vA1 ARG 145 HG3 0.13 0.06 0.02 -0.04 1.67 1.83 3g3vA1 ARG 145 HD2 0.18 0.05 -0.03 -0.04 3.22 3.38 3g3vA1 ARG 145 HD3 0.33 -0.01 -0.12 -0.04 3.22 3.38 3g3vA1 ALA 146 H -0.35 0.60 -0.07 -0.55 8.40 8.03 3g3vA1 ALA 146 HA -0.55 0.01 0.37 -0.75 4.34 3.41 3g3vA1 ALA 146 HB3 -1.20 0.05 0.01 -0.04 1.41 0.23 3g3vA1 LYS 147 H -0.20 0.64 -0.19 -0.55 8.42 8.11 3g3vA1 LYS 147 HA 0.06 0.00 0.42 -0.75 4.32 4.04 3g3vA1 LYS 147 HB2 -0.09 0.00 0.17 -0.04 1.87 1.91 3g3vA1 LYS 147 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.72 3g3vA1 LYS 147 HG2 0.16 -0.06 0.04 -0.04 1.46 1.55 3g3vA1 LYS 147 HG3 -0.09 0.18 0.11 -0.04 1.46 1.62 3g3vA1 LYS 147 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.51 3g3vA1 LYS 147 HD3 0.01 0.00 -0.01 -0.04 1.68 1.63 3g3vA1 LYS 147 HE2 0.13 -0.02 -0.02 -0.04 2.99 3.05 3g3vA1 LYS 147 HE3 -0.17 0.03 -0.05 -0.04 2.99 2.76 3g3vA1 ARG 148 H -0.07 0.50 -0.23 -0.55 8.46 8.10 3g3vA1 ARG 148 HA -0.11 -0.01 0.45 -0.75 4.34 3.92 3g3vA1 ARG 148 HB2 -0.09 0.14 0.15 -0.04 1.90 2.05 3g3vA1 ARG 148 HB3 -0.60 -0.08 -0.07 -0.04 1.80 1.01 3g3vA1 ARG 148 HG2 -0.29 -0.03 0.03 -0.04 1.67 1.34 3g3vA1 ARG 148 HG3 -0.18 0.22 0.09 -0.04 1.67 1.77 3g3vA1 ARG 148 HD2 -1.01 -0.04 -0.10 -0.04 3.22 2.02 3g3vA1 ARG 148 HD3 -0.29 0.02 -0.02 -0.04 3.22 2.89 3g3vA1 VAL 149 H 0.12 0.52 -0.18 -0.55 8.24 8.15 3g3vA1 VAL 149 HA 0.15 0.01 0.38 -0.75 4.13 3.91 3g3vA1 VAL 149 HB 0.53 0.09 0.13 -0.04 2.12 2.83 3g3vA1 VAL 149 HG13 0.25 -0.02 -0.11 -0.04 0.97 1.05 3g3vA1 VAL 149 HG23 0.32 0.03 -0.04 -0.04 0.95 1.22 3g3vA1 ILE 150 H 0.21 0.78 0.01 -0.55 8.25 8.70 3g3vA1 ILE 150 HA 0.44 0.02 0.41 -0.75 4.18 4.30 3g3vA1 ILE 150 HB 0.14 0.03 0.13 -0.04 1.89 2.15 3g3vA1 ILE 150 HG12 0.37 -0.02 -0.03 -0.04 1.49 1.77 3g3vA1 ILE 150 HG13 0.41 0.01 0.01 -0.04 1.21 1.60 3g3vA1 ILE 150 HG23 0.14 -0.00 -0.11 -0.04 0.93 0.91 3g3vA1 ILE 150 HD13 0.12 0.01 -0.21 -0.04 0.88 0.76 3g3vA1 THR 151 H 0.07 0.66 -0.17 -0.55 8.28 8.29 3g3vA1 THR 151 HA 0.04 0.02 0.48 -0.75 4.39 4.18 3g3vA1 THR 151 HB 0.01 0.10 0.11 -0.04 4.32 4.50 3g3vA1 THR 151 HG23 -0.00 -0.03 -0.08 -0.04 1.22 1.06 3g3vA1 THR 152 H 0.02 0.44 -0.36 -0.55 8.28 7.84 3g3vA1 THR 152 HA -0.15 0.04 0.55 -0.75 4.39 4.07 3g3vA1 THR 152 HB -0.22 0.16 0.15 -0.04 4.32 4.37 3g3vA1 THR 152 HG23 -0.46 -0.00 -0.13 -0.04 1.22 0.59 3g3vA1 PHE 153 H -0.01 0.50 -0.08 -0.55 8.34 8.19 3g3vA1 PHE 153 HA -0.22 -0.02 0.45 -0.75 4.62 4.07 3g3vA1 PHE 153 HB2 0.06 0.12 0.14 -0.04 3.15 3.43 3g3vA1 PHE 153 HB3 0.09 -0.01 -0.10 -0.04 3.06 3.00 3g3vA1 PHE 153 HD2 0.04 -0.01 -0.07 -0.04 7.28 7.20 3g3vA1 PHE 153 HE2 -0.00 0.02 -0.13 -0.04 7.38 7.23 3g3vA1 PHE 153 HZ -0.02 -0.05 -0.27 -0.04 7.32 6.93 3g3vA1 ARG 154 H 0.09 0.49 -0.18 -0.55 8.46 8.31 3g3vA1 ARG 154 HA 0.14 0.02 0.35 -0.75 4.34 4.10 3g3vA1 ARG 154 HB2 0.10 0.10 0.09 -0.04 1.90 2.16 3g3vA1 ARG 154 HB3 0.03 0.01 0.07 -0.04 1.80 1.87 3g3vA1 ARG 154 HG2 0.09 -0.04 -0.09 -0.04 1.67 1.59 3g3vA1 ARG 154 HG3 0.14 0.03 -0.17 -0.04 1.67 1.64 3g3vA1 ARG 154 HD2 0.07 -0.04 -0.02 -0.04 3.22 3.19 3g3vA1 ARG 154 HD3 0.07 0.01 -0.02 -0.04 3.22 3.24 3g3vA1 THR 155 H -0.13 0.39 -0.16 -0.55 8.28 7.83 3g3vA1 THR 155 HA -0.12 0.18 0.61 -0.75 4.39 4.30 3g3vA1 THR 155 HB -0.08 -0.05 0.04 -0.04 4.32 4.19 3g3vA1 THR 155 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.14 3g3vA1 GLY 156 H -0.32 0.54 0.01 -0.55 8.43 8.10 3g3vA1 GLY 156 HA2 -0.43 -0.00 0.32 -0.51 4.01 3.38 3g3vA1 GLY 156 HA3 -0.37 0.07 0.52 -0.51 4.01 3.72 3g3vA1 THR 157 H -0.24 0.11 -0.14 -0.55 8.28 7.47 3g3vA1 THR 157 HA -0.29 0.24 0.88 -0.75 4.39 4.47 3g3vA1 THR 157 HB -0.03 -0.05 0.11 -0.04 4.32 4.31 3g3vA1 THR 157 HG23 -0.09 0.09 -0.19 -0.04 1.22 0.98 3g3vA1 TRP 158 H 0.10 0.22 0.09 -0.55 7.97 7.83 3g3vA1 TRP 158 HA 0.05 0.20 0.64 -0.75 4.62 4.75 3g3vA1 TRP 158 HB2 0.01 0.05 0.04 -0.04 3.23 3.30 3g3vA1 TRP 158 HB3 0.04 -0.01 0.11 -0.04 3.23 3.33 3g3vA1 TRP 158 HD1 -0.02 0.02 0.01 -0.04 7.22 7.18 3g3vA1 TRP 158 HE1 -0.05 0.05 -0.04 -0.04 10.20 10.12 3g3vA1 TRP 158 HE3 -0.14 -0.03 -0.07 -0.04 7.59 7.31 3g3vA1 TRP 158 HZ2 -0.08 0.02 -0.12 -0.04 7.44 7.21 3g3vA1 TRP 158 HZ3 -0.34 0.00 -0.16 -0.04 7.13 6.59 3g3vA1 TRP 158 HH2 -0.15 -0.08 -0.18 -0.04 7.19 6.74 3g3vA1 ASP 159 H 0.08 0.13 -0.43 -0.55 8.40 7.63 3g3vA1 ASP 159 HA 0.11 0.06 0.23 -0.75 4.63 4.27 3g3vA1 ASP 159 HB2 0.03 0.03 -0.01 -0.04 2.71 2.71 3g3vA1 ASP 159 HB3 0.03 0.06 -0.04 -0.04 2.70 2.71 3g3vA1 ALA 160 H 0.10 0.15 -0.33 -0.55 8.40 7.77 3g3vA1 ALA 160 HA -0.04 0.10 0.35 -0.75 4.34 3.99 3g3vA1 ALA 160 HB3 -0.10 0.02 0.05 -0.04 1.41 1.34 3g3vA1 TYR 161 H 0.28 0.44 -0.41 -0.55 8.29 8.04 3g3vA1 TYR 161 HA 0.04 0.19 0.79 -0.75 4.56 4.83 3g3vA1 TYR 161 HB2 0.19 0.07 0.02 -0.04 3.06 3.29 3g3vA1 TYR 161 HB3 0.02 -0.00 0.04 -0.04 2.98 3.00 3g3vA1 TYR 161 HD2 0.13 -0.02 -0.06 -0.04 7.15 7.16 3g3vA1 TYR 161 HE2 0.07 0.06 -0.13 -0.04 6.85 6.81 3g3vA1 LYS 162 H 0.12 0.28 -0.14 -0.55 8.42 8.13 3g3vA1 LYS 162 HA 0.07 0.13 0.28 -0.75 4.32 4.04 3g3vA1 LYS 162 HB2 0.08 0.04 0.09 -0.04 1.87 2.04 3g3vA1 LYS 162 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 3g3vA1 LYS 162 HG2 0.19 0.09 -0.22 -0.04 1.46 1.48 3g3vA1 LYS 162 HG3 0.11 -0.04 -0.09 -0.04 1.46 1.39 3g3vA1 LYS 162 HD2 0.03 0.02 0.00 -0.04 1.69 1.69 3g3vA1 LYS 162 HD3 0.04 0.05 -0.10 -0.04 1.68 1.63 3g3vA1 LYS 162 HE2 -0.12 0.08 -0.03 -0.04 2.99 2.88 3g3vA1 LYS 162 HE3 0.11 -0.08 -0.05 -0.04 2.99 2.93 3g3vA1 ASN 163 H 0.02 0.15 -0.18 -0.55 8.53 7.97 3g3vA1 ASN 163 HA 0.01 0.17 0.71 -0.75 4.76 4.89 3g3vA1 ASN 163 HB2 -0.00 0.01 0.02 -0.04 2.88 2.87 3g3vA1 ASN 163 HB3 -0.00 -0.00 0.15 -0.04 2.79 2.90 3g3vA1 ASN 163 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3g3vA1 ASN 163 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.70 3g3vA1 LEU 164 H 0.03 0.33 -0.84 -0.55 8.37 7.35 3g3vA1 LEU 164 HA 0.00 0.21 0.68 -0.75 4.35 4.48 3g3vA1 LEU 164 HB2 0.05 0.18 0.00 -0.04 1.64 1.83 3g3vA1 LEU 164 HB3 0.03 -0.01 0.02 -0.04 1.64 1.63 3g3vA1 LEU 164 HG -0.03 0.01 -0.11 -0.04 1.64 1.47 3g3vA1 LEU 164 HD13 -0.04 -0.02 -0.49 -0.04 0.93 0.35 3g3vA1 LEU 164 HD23 -0.10 -0.00 -0.00 -0.04 0.89 0.74