============================================================================= 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. HIS 3 0.900 -12.624 73.629 78.427 -99.200 -91.000 PHE 44 1.000 -25.578 72.989 78.905 -99.200 -91.000 HIS 58 0.900 -24.360 61.361 84.641 -99.200 -91.000 HIS 80 0.900 -24.713 73.074 67.817 -99.200 -91.000 TYR 90 0.840 -19.980 87.579 73.207 -99.200 -91.000 HIS 97 0.900 -42.300 92.273 64.948 -99.200 -91.000 TYR 120 0.840 -50.490 75.251 70.710 -99.200 -91.000 HIS 124 0.900 -42.594 89.224 66.943 -99.200 -91.000 TYR 131 0.840 -24.901 87.595 65.671 -99.200 -91.000 TYR 132 0.840 -21.265 94.631 68.053 -99.200 -91.000 HIS 139 0.900 -21.231 88.110 62.112 -99.200 -91.000 TYR 146 0.840 -36.147 74.296 67.043 -99.200 -91.000 HIS 153 0.900 -37.100 79.835 75.678 -99.200 -91.000 HIS 157 0.900 -34.259 82.487 79.652 -99.200 -91.000 PHE 163 1.000 -42.051 77.827 79.062 -99.200 -91.000 TYR 164 0.840 -42.768 80.526 83.620 -99.200 -91.000 HIS 166 0.900 -43.809 85.818 75.508 -99.200 -91.000 PHE 173 1.000 -52.505 73.517 74.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6nB1 GLY -3 HA2 0.04 -0.08 0.20 -0.51 4.01 3.66 3g6nB1 GLY -3 HA3 0.03 -0.04 0.16 -0.51 4.01 3.65 3g6nB1 SER -2 H 0.04 0.18 0.13 -0.55 8.46 8.27 3g6nB1 SER -2 HA -0.06 0.05 -0.22 -0.75 4.49 3.51 3g6nB1 SER -2 HB2 -0.06 -0.02 0.20 -0.04 3.95 4.03 3g6nB1 SER -2 HB3 -0.02 0.19 0.22 -0.04 3.93 4.29 3g6nB1 HIS -1 H -0.24 0.33 0.15 -0.55 8.41 8.10 3g6nB1 HIS -1 HA 0.01 0.07 0.62 -0.75 4.63 4.58 3g6nB1 HIS -1 HB2 0.02 0.01 0.11 -0.04 3.26 3.36 3g6nB1 HIS -1 HB3 0.01 0.06 -0.26 -0.04 3.20 2.97 3g6nB1 HIS -1 HD2 0.01 -0.03 -0.20 -0.04 6.97 6.70 3g6nB1 HIS -1 HE1 0.01 -0.01 -0.18 -0.04 7.75 7.53 3g6nB1 MET 0 H 0.17 0.15 0.14 -0.55 8.47 8.38 3g6nB1 MET 0 HA 0.04 0.20 0.85 -0.75 4.52 4.86 3g6nB1 MET 0 HB2 0.06 -0.01 -0.07 -0.04 2.15 2.10 3g6nB1 MET 0 HB3 0.04 0.04 0.05 -0.04 2.03 2.12 3g6nB1 MET 0 HG2 0.03 0.00 -0.29 -0.04 2.63 2.33 3g6nB1 MET 0 HG3 0.04 -0.02 -0.06 -0.04 2.56 2.48 3g6nB1 MET 0 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 3g6nB1 MET 1 H 0.07 0.22 0.12 -0.55 8.47 8.33 3g6nB1 MET 1 HA 0.12 0.19 0.97 -0.75 4.52 5.04 3g6nB1 MET 1 HB2 0.08 -0.03 0.03 -0.04 2.15 2.19 3g6nB1 MET 1 HB3 0.10 0.12 -0.06 -0.04 2.03 2.14 3g6nB1 MET 1 HG2 0.22 0.08 -0.19 -0.04 2.63 2.70 3g6nB1 MET 1 HG3 0.15 -0.04 -0.26 -0.04 2.56 2.37 3g6nB1 MET 1 HE3 0.04 0.00 -0.06 -0.04 2.10 2.05 3g6nB1 ILE 2 H 0.11 0.17 0.07 -0.55 8.25 8.05 3g6nB1 ILE 2 HA 0.01 0.02 0.53 -0.75 4.18 3.99 3g6nB1 ILE 2 HB 0.08 -0.01 0.08 -0.04 1.89 2.01 3g6nB1 ILE 2 HG12 -0.06 0.02 -0.07 -0.04 1.49 1.33 3g6nB1 ILE 2 HG13 0.02 -0.05 -0.10 -0.04 1.21 1.04 3g6nB1 ILE 2 HG23 -0.37 0.01 -0.16 -0.04 0.93 0.37 3g6nB1 ILE 2 HD13 -0.10 0.02 -0.16 -0.04 0.88 0.60 3g6nB1 THR 3 H 0.01 0.07 0.23 -0.55 8.28 8.04 3g6nB1 THR 3 HA 0.13 0.30 0.80 -0.75 4.39 4.86 3g6nB1 THR 3 HB 0.06 -0.02 0.18 -0.04 4.32 4.50 3g6nB1 THR 3 HG23 0.06 0.07 -0.05 -0.04 1.22 1.25 3g6nB1 MET 4 H 0.11 0.30 0.19 -0.55 8.47 8.52 3g6nB1 MET 4 HA 0.06 0.10 0.44 -0.75 4.52 4.36 3g6nB1 MET 4 HB2 0.07 0.00 0.18 -0.04 2.15 2.36 3g6nB1 MET 4 HB3 0.07 0.04 0.11 -0.04 2.03 2.21 3g6nB1 MET 4 HG2 0.14 0.21 0.25 -0.04 2.63 3.20 3g6nB1 MET 4 HG3 0.11 0.03 0.13 -0.04 2.56 2.79 3g6nB1 MET 4 HE3 0.13 0.04 0.08 -0.04 2.10 2.31 3g6nB1 ASP 5 H 0.03 0.02 -0.21 -0.55 8.40 7.69 3g6nB1 ASP 5 HA 0.01 0.18 0.42 -0.75 4.63 4.49 3g6nB1 ASP 5 HB2 0.01 -0.04 -0.00 -0.04 2.71 2.64 3g6nB1 ASP 5 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 3g6nB1 ASP 6 H -0.02 0.14 -0.31 -0.55 8.40 7.67 3g6nB1 ASP 6 HA -0.03 0.05 0.42 -0.75 4.63 4.33 3g6nB1 ASP 6 HB2 -0.08 0.12 0.10 -0.04 2.71 2.82 3g6nB1 ASP 6 HB3 -0.06 0.01 0.06 -0.04 2.70 2.67 3g6nB1 ILE 7 H -0.06 0.23 -0.49 -0.55 8.25 7.39 3g6nB1 ILE 7 HA -0.10 0.23 0.70 -0.75 4.18 4.26 3g6nB1 ILE 7 HB -0.05 0.18 0.15 -0.04 1.89 2.13 3g6nB1 ILE 7 HG12 -0.26 -0.07 -0.11 -0.04 1.49 1.00 3g6nB1 ILE 7 HG13 -0.23 -0.04 -0.07 -0.04 1.21 0.83 3g6nB1 ILE 7 HG23 -0.06 -0.00 -0.16 -0.04 0.93 0.67 3g6nB1 ILE 7 HD13 -0.32 -0.04 -0.04 -0.04 0.88 0.44 3g6nB1 ILE 8 H -0.05 0.52 0.30 -0.55 8.25 8.47 3g6nB1 ILE 8 HA -0.01 0.09 0.53 -0.75 4.18 4.04 3g6nB1 ILE 8 HB -0.01 -0.09 0.12 -0.04 1.89 1.87 3g6nB1 ILE 8 HG12 -0.05 0.15 0.06 -0.04 1.49 1.61 3g6nB1 ILE 8 HG13 -0.03 -0.05 -0.17 -0.04 1.21 0.92 3g6nB1 ILE 8 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.83 3g6nB1 ILE 8 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 3g6nB1 ARG 9 H 0.00 0.06 0.19 -0.55 8.46 8.17 3g6nB1 ARG 9 HA 0.03 0.30 1.13 -0.75 4.34 5.05 3g6nB1 ARG 9 HB2 0.02 -0.04 0.09 -0.04 1.90 1.92 3g6nB1 ARG 9 HB3 0.04 -0.01 0.23 -0.04 1.80 2.01 3g6nB1 ARG 9 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 3g6nB1 ARG 9 HG3 0.02 -0.06 0.02 -0.04 1.67 1.61 3g6nB1 ARG 9 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.13 3g6nB1 ARG 9 HD3 0.03 0.10 -0.23 -0.04 3.22 3.08 3g6nB1 GLU 10 H 0.06 0.47 0.29 -0.55 8.60 8.88 3g6nB1 GLU 10 HA 0.07 -0.00 0.40 -0.75 4.29 4.00 3g6nB1 GLU 10 HB2 0.14 0.01 0.11 -0.04 2.09 2.30 3g6nB1 GLU 10 HB3 0.06 -0.02 0.19 -0.04 1.99 2.17 3g6nB1 GLU 10 HG2 0.04 0.05 -0.21 -0.04 2.34 2.18 3g6nB1 GLU 10 HG3 0.19 -0.01 0.00 -0.04 2.34 2.48 3g6nB1 GLY 11 H 0.04 0.16 0.10 -0.55 8.43 8.18 3g6nB1 GLY 11 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 3g6nB1 GLY 11 HA3 0.01 0.21 0.87 -0.51 4.01 4.60 3g6nB1 ASN 12 H 0.01 0.53 -0.07 -0.55 8.53 8.46 3g6nB1 ASN 12 HA 0.00 0.12 0.54 -0.75 4.76 4.67 3g6nB1 ASN 12 HB2 0.00 0.07 0.14 -0.04 2.88 3.04 3g6nB1 ASN 12 HB3 0.00 0.01 0.14 -0.04 2.79 2.90 3g6nB1 ASN 12 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 3g6nB1 ASN 12 HD22 -0.01 0.03 0.05 -0.04 7.74 7.77 3g6nB1 PRO 13 HA 0.00 0.09 0.36 -0.51 4.44 4.38 3g6nB1 PRO 13 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 3g6nB1 PRO 13 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 3g6nB1 PRO 13 HG2 -0.00 0.02 0.10 -0.04 2.03 2.12 3g6nB1 PRO 13 HG3 -0.00 0.10 0.12 -0.04 2.03 2.20 3g6nB1 PRO 13 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 3g6nB1 PRO 13 HD3 0.00 0.27 0.36 -0.04 3.65 4.24 3g6nB1 THR 14 H -0.00 0.10 -0.37 -0.55 8.28 7.46 3g6nB1 THR 14 HA -0.00 0.06 0.35 -0.75 4.39 4.04 3g6nB1 THR 14 HB -0.01 0.06 -0.01 -0.04 4.32 4.32 3g6nB1 THR 14 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 3g6nB1 LEU 15 H 0.00 0.38 -0.29 -0.55 8.37 7.91 3g6nB1 LEU 15 HA 0.01 0.08 0.37 -0.75 4.35 4.05 3g6nB1 LEU 15 HB2 0.02 0.06 -0.03 -0.04 1.64 1.65 3g6nB1 LEU 15 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 3g6nB1 LEU 15 HG -0.00 -0.02 -0.08 -0.04 1.64 1.49 3g6nB1 LEU 15 HD13 0.04 -0.03 -0.27 -0.04 0.93 0.62 3g6nB1 LEU 15 HD23 -0.05 0.01 -0.17 -0.04 0.89 0.64 3g6nB1 ARG 16 H 0.00 0.31 -0.45 -0.55 8.46 7.77 3g6nB1 ARG 16 HA -0.01 0.31 0.93 -0.75 4.34 4.81 3g6nB1 ARG 16 HB2 -0.00 0.03 0.06 -0.04 1.90 1.94 3g6nB1 ARG 16 HB3 -0.01 -0.03 0.14 -0.04 1.80 1.86 3g6nB1 ARG 16 HG2 0.00 -0.10 -0.19 -0.04 1.67 1.34 3g6nB1 ARG 16 HG3 -0.00 -0.06 -0.04 -0.04 1.67 1.52 3g6nB1 ARG 16 HD2 -0.03 0.04 0.08 -0.04 3.22 3.27 3g6nB1 ARG 16 HD3 -0.02 0.24 -0.15 -0.04 3.22 3.24 3g6nB1 GLU 17 H -0.00 0.23 -0.25 -0.55 8.60 8.03 3g6nB1 GLU 17 HA -0.00 0.09 0.65 -0.75 4.29 4.27 3g6nB1 GLU 17 HB2 -0.00 0.01 -0.13 -0.04 2.09 1.93 3g6nB1 GLU 17 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 3g6nB1 GLU 17 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.20 3g6nB1 GLU 17 HG3 -0.00 0.10 0.05 -0.04 2.34 2.44 3g6nB1 VAL 18 H 0.00 0.08 0.07 -0.55 8.24 7.84 3g6nB1 VAL 18 HA 0.01 0.14 0.50 -0.75 4.13 4.02 3g6nB1 VAL 18 HB 0.01 -0.09 0.13 -0.04 2.12 2.12 3g6nB1 VAL 18 HG13 0.01 0.04 0.05 -0.04 0.97 1.02 3g6nB1 VAL 18 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 3g6nB1 ALA 19 H 0.01 0.55 0.11 -0.55 8.40 8.53 3g6nB1 ALA 19 HA 0.01 0.01 0.24 -0.75 4.34 3.84 3g6nB1 ALA 19 HB3 0.01 -0.05 -0.22 -0.04 1.41 1.11 3g6nB1 LYS 20 H 0.01 0.67 0.23 -0.55 8.42 8.78 3g6nB1 LYS 20 HA 0.02 0.12 0.77 -0.75 4.32 4.48 3g6nB1 LYS 20 HB2 0.02 0.03 0.24 -0.04 1.87 2.11 3g6nB1 LYS 20 HB3 0.02 0.05 0.07 -0.04 1.79 1.89 3g6nB1 LYS 20 HG2 0.01 0.06 0.10 -0.04 1.46 1.59 3g6nB1 LYS 20 HG3 0.01 -0.07 0.07 -0.04 1.46 1.43 3g6nB1 LYS 20 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 3g6nB1 LYS 20 HD3 0.01 0.10 -0.04 -0.04 1.68 1.71 3g6nB1 LYS 20 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 3g6nB1 LYS 20 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 3g6nB1 GLU 21 H 0.02 0.14 0.20 -0.55 8.60 8.42 3g6nB1 GLU 21 HA 0.05 0.01 0.49 -0.75 4.29 4.08 3g6nB1 GLU 21 HB2 0.03 0.04 0.17 -0.04 2.09 2.29 3g6nB1 GLU 21 HB3 0.02 -0.03 0.09 -0.04 1.99 2.03 3g6nB1 GLU 21 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 3g6nB1 GLU 21 HG3 0.05 -0.05 0.14 -0.04 2.34 2.44 3g6nB1 VAL 22 H 0.07 0.10 0.22 -0.55 8.24 8.08 3g6nB1 VAL 22 HA 0.03 0.17 0.84 -0.75 4.13 4.42 3g6nB1 VAL 22 HB 0.06 -0.05 0.09 -0.04 2.12 2.19 3g6nB1 VAL 22 HG13 0.11 0.00 -0.04 -0.04 0.97 1.00 3g6nB1 VAL 22 HG23 0.15 0.01 -0.07 -0.04 0.95 1.00 3g6nB1 SER 23 H -0.00 0.04 0.13 -0.55 8.46 8.08 3g6nB1 SER 23 HA -0.04 0.15 0.54 -0.75 4.49 4.38 3g6nB1 SER 23 HB2 -0.03 -0.02 -0.04 -0.04 3.95 3.82 3g6nB1 SER 23 HB3 -0.03 0.06 0.05 -0.04 3.93 3.98 3g6nB1 LEU 24 H -0.07 0.24 0.14 -0.55 8.37 8.13 3g6nB1 LEU 24 HA -0.12 -0.03 0.39 -0.75 4.35 3.83 3g6nB1 LEU 24 HB2 -0.18 0.01 0.04 -0.04 1.64 1.47 3g6nB1 LEU 24 HB3 -0.18 0.02 0.01 -0.04 1.64 1.45 3g6nB1 LEU 24 HG -0.22 0.06 -0.49 -0.04 1.64 0.94 3g6nB1 LEU 24 HD13 -0.77 0.01 -0.05 -0.04 0.93 0.08 3g6nB1 LEU 24 HD23 -0.23 -0.00 -0.00 -0.04 0.89 0.62 3g6nB1 PRO 25 HA -0.11 0.04 0.36 -0.51 4.44 4.22 3g6nB1 PRO 25 HB2 -0.06 0.09 -0.03 -0.04 2.28 2.25 3g6nB1 PRO 25 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 3g6nB1 PRO 25 HG2 -0.04 0.01 -0.04 -0.04 2.03 1.92 3g6nB1 PRO 25 HG3 -0.03 0.03 0.05 -0.04 2.03 2.03 3g6nB1 PRO 25 HD2 -0.04 0.13 0.40 -0.04 3.68 4.12 3g6nB1 PRO 25 HD3 -0.05 0.07 0.17 -0.04 3.65 3.81 3g6nB1 LEU 26 H -0.13 0.09 0.11 -0.55 8.37 7.90 3g6nB1 LEU 26 HA -0.11 0.18 0.48 -0.75 4.35 4.14 3g6nB1 LEU 26 HB2 -0.18 0.04 0.13 -0.04 1.64 1.59 3g6nB1 LEU 26 HB3 -0.20 -0.01 -0.01 -0.04 1.64 1.37 3g6nB1 LEU 26 HG -0.28 -0.04 0.05 -0.04 1.64 1.34 3g6nB1 LEU 26 HD13 -0.81 0.03 -0.07 -0.04 0.93 0.04 3g6nB1 LEU 26 HD23 -0.28 0.04 -0.03 -0.04 0.89 0.58 3g6nB1 SER 27 H -0.04 0.07 0.20 -0.55 8.46 8.14 3g6nB1 SER 27 HA -0.02 0.19 0.44 -0.75 4.49 4.34 3g6nB1 SER 27 HB2 -0.00 -0.02 0.20 -0.04 3.95 4.09 3g6nB1 SER 27 HB3 -0.01 0.16 0.17 -0.04 3.93 4.20 3g6nB1 GLU 28 H -0.00 0.20 0.20 -0.55 8.60 8.45 3g6nB1 GLU 28 HA -0.00 0.21 0.65 -0.75 4.29 4.39 3g6nB1 GLU 28 HB2 -0.00 0.09 0.09 -0.04 2.09 2.23 3g6nB1 GLU 28 HB3 0.00 0.01 0.11 -0.04 1.99 2.08 3g6nB1 GLU 28 HG2 0.01 0.04 0.01 -0.04 2.34 2.37 3g6nB1 GLU 28 HG3 0.02 -0.07 0.18 -0.04 2.34 2.42 3g6nB1 GLU 29 H 0.01 0.04 -0.11 -0.55 8.60 8.00 3g6nB1 GLU 29 HA 0.03 0.16 0.56 -0.75 4.29 4.29 3g6nB1 GLU 29 HB2 0.02 0.07 0.08 -0.04 2.09 2.21 3g6nB1 GLU 29 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 3g6nB1 GLU 29 HG2 0.03 -0.00 -0.29 -0.04 2.34 2.03 3g6nB1 GLU 29 HG3 0.02 0.03 -0.00 -0.04 2.34 2.35 3g6nB1 ASP 30 H 0.03 0.05 -0.24 -0.55 8.40 7.69 3g6nB1 ASP 30 HA 0.11 0.11 0.38 -0.75 4.63 4.47 3g6nB1 ASP 30 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 3g6nB1 ASP 30 HB3 0.18 0.06 -0.02 -0.04 2.70 2.88 3g6nB1 ILE 31 H 0.03 0.28 -0.38 -0.55 8.25 7.63 3g6nB1 ILE 31 HA 0.13 0.05 0.49 -0.75 4.18 4.10 3g6nB1 ILE 31 HB 0.01 0.05 0.09 -0.04 1.89 2.00 3g6nB1 ILE 31 HG12 -0.11 -0.05 0.06 -0.04 1.49 1.35 3g6nB1 ILE 31 HG13 -0.07 0.19 -0.02 -0.04 1.21 1.27 3g6nB1 ILE 31 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 3g6nB1 ILE 31 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.81 3g6nB1 SER 32 H 0.05 0.31 -0.29 -0.55 8.46 7.98 3g6nB1 SER 32 HA 0.05 0.05 0.41 -0.75 4.49 4.25 3g6nB1 SER 32 HB2 0.04 0.06 0.21 -0.04 3.95 4.22 3g6nB1 SER 32 HB3 0.05 -0.03 -0.00 -0.04 3.93 3.90 3g6nB1 LEU 33 H 0.07 0.50 -0.20 -0.55 8.37 8.18 3g6nB1 LEU 33 HA 0.03 0.04 0.36 -0.75 4.35 4.02 3g6nB1 LEU 33 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 3g6nB1 LEU 33 HB3 0.07 0.07 0.09 -0.04 1.64 1.82 3g6nB1 LEU 33 HG -0.00 -0.03 -0.21 -0.04 1.64 1.35 3g6nB1 LEU 33 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 3g6nB1 LEU 33 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 3g6nB1 GLY 34 H 0.13 0.39 -0.35 -0.55 8.43 8.05 3g6nB1 GLY 34 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 3g6nB1 GLY 34 HA3 0.13 0.10 0.29 -0.51 4.01 4.01 3g6nB1 LYS 35 H 0.06 0.51 -0.06 -0.55 8.42 8.39 3g6nB1 LYS 35 HA 0.02 0.01 0.48 -0.75 4.32 4.07 3g6nB1 LYS 35 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 3g6nB1 LYS 35 HB3 0.04 -0.02 0.09 -0.04 1.79 1.85 3g6nB1 LYS 35 HG2 0.03 0.15 0.10 -0.04 1.46 1.70 3g6nB1 LYS 35 HG3 -0.02 0.04 -0.18 -0.04 1.46 1.25 3g6nB1 LYS 35 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3g6nB1 LYS 35 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3g6nB1 LYS 35 HE2 0.04 -0.06 0.01 -0.04 2.99 2.93 3g6nB1 LYS 35 HE3 0.04 0.09 -0.05 -0.04 2.99 3.03 3g6nB1 GLU 36 H 0.02 0.30 -0.69 -0.55 8.60 7.69 3g6nB1 GLU 36 HA -0.02 0.08 0.54 -0.75 4.29 4.14 3g6nB1 GLU 36 HB2 0.03 0.13 0.11 -0.04 2.09 2.31 3g6nB1 GLU 36 HB3 0.02 0.20 0.18 -0.04 1.99 2.35 3g6nB1 GLU 36 HG2 0.02 -0.06 -0.19 -0.04 2.34 2.08 3g6nB1 GLU 36 HG3 0.05 0.11 0.01 -0.04 2.34 2.47 3g6nB1 MET 37 H 0.01 0.52 -0.04 -0.55 8.47 8.42 3g6nB1 MET 37 HA 0.03 0.05 0.39 -0.75 4.52 4.24 3g6nB1 MET 37 HB2 -0.02 0.15 0.14 -0.04 2.15 2.38 3g6nB1 MET 37 HB3 -0.01 -0.06 -0.11 -0.04 2.03 1.81 3g6nB1 MET 37 HG2 -0.06 -0.03 -0.11 -0.04 2.63 2.39 3g6nB1 MET 37 HG3 -0.02 0.14 -0.02 -0.04 2.56 2.62 3g6nB1 MET 37 HE3 -0.06 0.02 -0.33 -0.04 2.10 1.69 3g6nB1 LEU 38 H 0.01 0.54 -0.08 -0.55 8.37 8.29 3g6nB1 LEU 38 HA 0.02 0.03 0.30 -0.75 4.35 3.94 3g6nB1 LEU 38 HB2 0.00 0.09 0.03 -0.04 1.64 1.72 3g6nB1 LEU 38 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.63 3g6nB1 LEU 38 HG 0.01 -0.07 -0.21 -0.04 1.64 1.33 3g6nB1 LEU 38 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.72 3g6nB1 LEU 38 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.76 3g6nB1 GLU 39 H -0.01 0.37 -0.48 -0.55 8.60 7.94 3g6nB1 GLU 39 HA -0.09 -0.00 0.38 -0.75 4.29 3.83 3g6nB1 GLU 39 HB2 -0.07 0.23 0.18 -0.04 2.09 2.39 3g6nB1 GLU 39 HB3 -0.03 0.09 0.09 -0.04 1.99 2.10 3g6nB1 GLU 39 HG2 -0.13 0.01 -0.01 -0.04 2.34 2.17 3g6nB1 GLU 39 HG3 -0.06 -0.03 -0.06 -0.04 2.34 2.16 3g6nB1 PHE 40 H 0.14 0.36 -0.42 -0.55 8.34 7.87 3g6nB1 PHE 40 HA -0.03 0.04 0.36 -0.75 4.62 4.24 3g6nB1 PHE 40 HB2 -0.02 -0.02 0.11 -0.04 3.15 3.18 3g6nB1 PHE 40 HB3 -0.03 0.20 0.13 -0.04 3.06 3.33 3g6nB1 PHE 40 HD2 -0.01 0.06 -0.15 -0.04 7.28 7.14 3g6nB1 PHE 40 HE2 0.01 -0.03 -0.16 -0.04 7.38 7.16 3g6nB1 PHE 40 HZ 0.01 0.03 -0.06 -0.04 7.32 7.26 3g6nB1 LEU 41 H 0.10 0.39 -0.25 -0.55 8.37 8.06 3g6nB1 LEU 41 HA -0.20 0.04 0.34 -0.75 4.35 3.78 3g6nB1 LEU 41 HB2 0.00 0.08 0.02 -0.04 1.64 1.71 3g6nB1 LEU 41 HB3 0.05 0.07 -0.08 -0.04 1.64 1.64 3g6nB1 LEU 41 HG 0.19 0.17 -0.15 -0.04 1.64 1.81 3g6nB1 LEU 41 HD13 0.06 -0.02 -0.49 -0.04 0.93 0.44 3g6nB1 LEU 41 HD23 0.18 0.00 -0.48 -0.04 0.89 0.55 3g6nB1 LYS 42 H -0.20 0.49 -0.16 -0.55 8.42 7.99 3g6nB1 LYS 42 HA -0.33 0.03 0.37 -0.75 4.32 3.63 3g6nB1 LYS 42 HB2 -0.22 0.08 0.11 -0.04 1.87 1.81 3g6nB1 LYS 42 HB3 -0.24 -0.06 -0.02 -0.04 1.79 1.43 3g6nB1 LYS 42 HG2 -1.34 -0.03 0.00 -0.04 1.46 0.05 3g6nB1 LYS 42 HG3 -0.59 0.11 0.02 -0.04 1.46 0.95 3g6nB1 LYS 42 HD2 -0.17 0.00 -0.07 -0.04 1.69 1.41 3g6nB1 LYS 42 HD3 -0.19 -0.03 -0.04 -0.04 1.68 1.38 3g6nB1 LYS 42 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.82 3g6nB1 LYS 42 HE3 -0.13 -0.01 -0.09 -0.04 2.99 2.71 3g6nB1 ASN 43 H -0.18 0.66 -0.23 -0.55 8.53 8.24 3g6nB1 ASN 43 HA -0.11 -0.07 0.41 -0.75 4.76 4.24 3g6nB1 ASN 43 HB2 -0.17 0.17 0.13 -0.04 2.88 2.96 3g6nB1 ASN 43 HB3 -0.12 -0.04 -0.11 -0.04 2.79 2.49 3g6nB1 ASN 43 HD21 -0.02 -0.08 -0.07 -0.04 7.03 6.83 3g6nB1 ASN 43 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.61 3g6nB1 SER 44 H -0.36 0.55 -0.23 -0.55 8.46 7.87 3g6nB1 SER 44 HA -0.19 0.03 0.32 -0.75 4.49 3.89 3g6nB1 SER 44 HB2 -0.25 0.03 -0.30 -0.04 3.95 3.40 3g6nB1 SER 44 HB3 -0.79 0.07 0.01 -0.04 3.93 3.18 3g6nB1 GLN 45 H -0.11 0.35 -0.45 -0.55 8.47 7.72 3g6nB1 GLN 45 HA -0.03 0.10 0.76 -0.75 4.36 4.44 3g6nB1 GLN 45 HB2 0.02 0.08 0.10 -0.04 2.15 2.31 3g6nB1 GLN 45 HB3 0.03 -0.11 0.12 -0.04 2.02 2.03 3g6nB1 GLN 45 HG2 0.02 -0.11 -0.02 -0.04 2.40 2.25 3g6nB1 GLN 45 HG3 -0.02 0.17 0.03 -0.04 2.39 2.53 3g6nB1 GLN 45 HE21 0.19 0.44 0.25 -0.04 6.97 7.81 3g6nB1 GLN 45 HE22 0.08 0.25 0.21 -0.04 7.69 8.19 3g6nB1 ASP 46 H -0.07 0.34 -0.27 -0.55 8.40 7.85 3g6nB1 ASP 46 HA -0.02 0.16 0.80 -0.75 4.63 4.83 3g6nB1 ASP 46 HB2 -0.04 0.14 0.11 -0.04 2.71 2.87 3g6nB1 ASP 46 HB3 -0.05 -0.00 0.22 -0.04 2.70 2.83 3g6nB1 PRO 47 HA -0.02 0.13 0.37 -0.51 4.44 4.41 3g6nB1 PRO 47 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 3g6nB1 PRO 47 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 3g6nB1 PRO 47 HG2 -0.01 -0.07 0.14 -0.04 2.03 2.05 3g6nB1 PRO 47 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 3g6nB1 PRO 47 HD2 -0.01 0.07 0.32 -0.04 3.68 4.01 3g6nB1 PRO 47 HD3 -0.01 0.29 0.18 -0.04 3.65 4.07 3g6nB1 ILE 48 H -0.02 0.11 -0.13 -0.55 8.25 7.67 3g6nB1 ILE 48 HA -0.02 0.11 0.42 -0.75 4.18 3.94 3g6nB1 ILE 48 HB -0.02 -0.03 0.10 -0.04 1.89 1.89 3g6nB1 ILE 48 HG12 -0.01 0.03 0.02 -0.04 1.49 1.49 3g6nB1 ILE 48 HG13 -0.01 -0.04 0.07 -0.04 1.21 1.19 3g6nB1 ILE 48 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 3g6nB1 ILE 48 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 3g6nB1 LYS 49 H -0.03 0.07 -0.12 -0.55 8.42 7.79 3g6nB1 LYS 49 HA -0.04 0.03 0.44 -0.75 4.32 3.98 3g6nB1 LYS 49 HB2 -0.05 0.14 0.16 -0.04 1.87 2.07 3g6nB1 LYS 49 HB3 -0.05 0.02 0.04 -0.04 1.79 1.76 3g6nB1 LYS 49 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 3g6nB1 LYS 49 HG3 -0.03 -0.08 0.04 -0.04 1.46 1.36 3g6nB1 LYS 49 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.64 3g6nB1 LYS 49 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 3g6nB1 LYS 49 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 3g6nB1 LYS 49 HE3 -0.06 0.06 0.01 -0.04 2.99 2.96 3g6nB1 ALA 50 H -0.05 0.75 -0.07 -0.55 8.40 8.49 3g6nB1 ALA 50 HA -0.07 -0.00 0.36 -0.75 4.34 3.88 3g6nB1 ALA 50 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.34 3g6nB1 GLU 51 H -0.03 0.45 -0.27 -0.55 8.60 8.21 3g6nB1 GLU 51 HA 0.02 0.04 0.52 -0.75 4.29 4.12 3g6nB1 GLU 51 HB2 -0.02 0.17 0.25 -0.04 2.09 2.45 3g6nB1 GLU 51 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 3g6nB1 GLU 51 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 3g6nB1 GLU 51 HG3 0.00 0.02 0.09 -0.04 2.34 2.42 3g6nB1 GLU 52 H -0.07 0.44 -0.04 -0.55 8.60 8.39 3g6nB1 GLU 52 HA -0.17 0.07 0.57 -0.75 4.29 4.01 3g6nB1 GLU 52 HB2 -0.07 0.03 0.12 -0.04 2.09 2.13 3g6nB1 GLU 52 HB3 -0.08 -0.05 0.05 -0.04 1.99 1.88 3g6nB1 GLU 52 HG2 -0.04 0.11 0.07 -0.04 2.34 2.44 3g6nB1 GLU 52 HG3 -0.04 -0.08 0.00 -0.04 2.34 2.19 3g6nB1 LEU 53 H -0.12 0.47 -0.23 -0.55 8.37 7.94 3g6nB1 LEU 53 HA -0.14 0.11 0.72 -0.75 4.35 4.29 3g6nB1 LEU 53 HB2 -0.05 0.13 0.01 -0.04 1.64 1.69 3g6nB1 LEU 53 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 3g6nB1 LEU 53 HG -0.05 -0.03 -0.04 -0.04 1.64 1.48 3g6nB1 LEU 53 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3g6nB1 LEU 53 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.76 3g6nB1 HIS 54 H -0.24 0.17 -0.49 -0.55 8.41 7.30 3g6nB1 HIS 54 HA 0.01 0.06 0.34 -0.75 4.63 4.29 3g6nB1 HIS 54 HB2 0.03 0.07 0.06 -0.04 3.26 3.37 3g6nB1 HIS 54 HB3 0.02 -0.07 0.15 -0.04 3.20 3.26 3g6nB1 HIS 54 HD2 0.02 -0.05 -0.09 -0.04 6.97 6.80 3g6nB1 HIS 54 HE1 0.01 -0.05 0.04 -0.04 7.75 7.70 3g6nB1 LEU 55 H 0.03 0.62 0.12 -0.55 8.37 8.59 3g6nB1 LEU 55 HA 0.10 0.12 0.97 -0.75 4.35 4.79 3g6nB1 LEU 55 HB2 -0.08 -0.03 -0.04 -0.04 1.64 1.44 3g6nB1 LEU 55 HB3 -0.11 0.03 -0.06 -0.04 1.64 1.46 3g6nB1 LEU 55 HG -0.00 -0.04 -0.36 -0.04 1.64 1.19 3g6nB1 LEU 55 HD13 -0.17 0.00 -0.22 -0.04 0.93 0.50 3g6nB1 LEU 55 HD23 0.20 0.03 -0.11 -0.04 0.89 0.97 3g6nB1 ARG 56 H 0.11 0.13 0.14 -0.55 8.46 8.29 3g6nB1 ARG 56 HA 0.03 0.10 0.75 -0.75 4.34 4.47 3g6nB1 ARG 56 HB2 0.11 -0.03 0.14 -0.04 1.90 2.08 3g6nB1 ARG 56 HB3 0.07 0.06 -0.02 -0.04 1.80 1.87 3g6nB1 ARG 56 HG2 0.05 0.00 0.03 -0.04 1.67 1.70 3g6nB1 ARG 56 HG3 0.06 -0.00 -0.04 -0.04 1.67 1.65 3g6nB1 ARG 56 HD2 0.06 -0.00 -0.00 -0.04 3.22 3.24 3g6nB1 ARG 56 HD3 0.05 -0.02 -0.00 -0.04 3.22 3.21 3g6nB1 GLY 57 H 0.01 0.08 0.13 -0.55 8.43 8.10 3g6nB1 GLY 57 HA2 -0.07 0.09 0.31 -0.51 4.01 3.83 3g6nB1 GLY 57 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 3g6nB1 GLY 58 H -0.05 0.32 0.19 -0.55 8.43 8.34 3g6nB1 GLY 58 HA2 0.04 0.06 0.67 -0.51 4.01 4.28 3g6nB1 GLY 58 HA3 0.11 0.06 0.32 -0.51 4.01 3.99 3g6nB1 VAL 59 H 0.00 0.07 0.19 -0.55 8.24 7.95 3g6nB1 VAL 59 HA 0.04 0.37 1.04 -0.75 4.13 4.83 3g6nB1 VAL 59 HB -0.06 -0.03 0.06 -0.04 2.12 2.05 3g6nB1 VAL 59 HG13 0.09 0.03 -0.06 -0.04 0.97 0.99 3g6nB1 VAL 59 HG23 -0.11 -0.02 -0.05 -0.04 0.95 0.72 3g6nB1 GLY 60 H 0.01 0.13 0.19 -0.55 8.43 8.22 3g6nB1 GLY 60 HA2 0.00 0.31 0.85 -0.51 4.01 4.67 3g6nB1 GLY 60 HA3 -0.03 0.00 0.32 -0.51 4.01 3.80 3g6nB1 LEU 61 H 0.02 0.56 0.33 -0.55 8.37 8.74 3g6nB1 LEU 61 HA 0.02 0.05 0.58 -0.75 4.35 4.24 3g6nB1 LEU 61 HB2 0.09 0.11 -0.25 -0.04 1.64 1.54 3g6nB1 LEU 61 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.50 3g6nB1 LEU 61 HG -0.10 0.02 -0.18 -0.04 1.64 1.34 3g6nB1 LEU 61 HD13 -0.12 -0.01 0.05 -0.04 0.93 0.81 3g6nB1 LEU 61 HD23 -0.22 -0.00 -0.10 -0.04 0.89 0.54 3g6nB1 ALA 62 H -0.09 0.19 0.22 -0.55 8.40 8.17 3g6nB1 ALA 62 HA -0.03 0.24 1.17 -0.75 4.34 4.96 3g6nB1 ALA 62 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 3g6nB1 ALA 63 H -0.05 0.74 0.42 -0.55 8.40 8.97 3g6nB1 ALA 63 HA -0.06 -0.03 0.41 -0.75 4.34 3.91 3g6nB1 ALA 63 HB3 -0.03 0.05 0.26 -0.04 1.41 1.65 3g6nB1 PRO 64 HA -0.04 -0.03 0.23 -0.51 4.44 4.09 3g6nB1 PRO 64 HB2 -0.07 0.02 -0.11 -0.04 2.28 2.08 3g6nB1 PRO 64 HB3 -0.03 0.18 -0.04 -0.04 2.02 2.10 3g6nB1 PRO 64 HG2 0.00 0.12 -0.13 -0.04 2.03 1.98 3g6nB1 PRO 64 HG3 -0.01 -0.03 -0.01 -0.04 2.03 1.94 3g6nB1 PRO 64 HD2 -0.05 -0.04 -0.13 -0.04 3.68 3.42 3g6nB1 PRO 64 HD3 -0.03 0.22 0.24 -0.04 3.65 4.05 3g6nB1 GLN 65 H -0.14 0.60 -0.32 -0.55 8.47 8.06 3g6nB1 GLN 65 HA -0.12 0.11 0.51 -0.75 4.36 4.11 3g6nB1 GLN 65 HB2 -0.17 0.18 0.17 -0.04 2.15 2.28 3g6nB1 GLN 65 HB3 -0.14 0.01 0.08 -0.04 2.02 1.92 3g6nB1 GLN 65 HG2 -0.24 0.04 0.04 -0.04 2.40 2.20 3g6nB1 GLN 65 HG3 -0.52 -0.01 0.01 -0.04 2.39 1.84 3g6nB1 GLN 65 HE21 0.07 -0.05 0.08 -0.04 6.97 7.02 3g6nB1 GLN 65 HE22 -0.03 -0.00 0.03 -0.04 7.69 7.64 3g6nB1 LEU 66 H -0.09 0.43 -0.25 -0.55 8.37 7.91 3g6nB1 LEU 66 HA -0.08 0.34 0.72 -0.75 4.35 4.57 3g6nB1 LEU 66 HB2 -0.06 0.07 0.11 -0.04 1.64 1.72 3g6nB1 LEU 66 HB3 -0.06 -0.03 0.12 -0.04 1.64 1.63 3g6nB1 LEU 66 HG -0.13 -0.03 -0.12 -0.04 1.64 1.31 3g6nB1 LEU 66 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.70 3g6nB1 LEU 66 HD23 -0.19 0.03 -0.19 -0.04 0.89 0.50 3g6nB1 ASP 67 H -0.06 0.25 -0.55 -0.55 8.40 7.49 3g6nB1 ASP 67 HA -0.03 0.06 0.24 -0.75 4.63 4.15 3g6nB1 ASP 67 HB2 -0.03 0.06 -0.33 -0.04 2.71 2.37 3g6nB1 ASP 67 HB3 -0.02 0.07 0.31 -0.04 2.70 3.02 3g6nB1 ILE 68 H -0.04 0.39 -0.12 -0.55 8.25 7.93 3g6nB1 ILE 68 HA -0.01 0.16 0.85 -0.75 4.18 4.43 3g6nB1 ILE 68 HB -0.02 0.02 0.08 -0.04 1.89 1.93 3g6nB1 ILE 68 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.33 3g6nB1 ILE 68 HG13 -0.02 0.14 -0.52 -0.04 1.21 0.77 3g6nB1 ILE 68 HG23 0.00 -0.04 -0.16 -0.04 0.93 0.70 3g6nB1 ILE 68 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 3g6nB1 SER 69 H -0.01 0.22 -0.02 -0.55 8.46 8.10 3g6nB1 SER 69 HA -0.01 0.14 0.33 -0.75 4.49 4.20 3g6nB1 SER 69 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 3g6nB1 SER 69 HB3 0.00 -0.02 0.18 -0.04 3.93 4.05 3g6nB1 LYS 70 H -0.00 0.73 0.20 -0.55 8.42 8.79 3g6nB1 LYS 70 HA 0.02 0.28 1.05 -0.75 4.32 4.92 3g6nB1 LYS 70 HB2 0.02 -0.03 -0.00 -0.04 1.87 1.81 3g6nB1 LYS 70 HB3 0.04 0.00 -0.05 -0.04 1.79 1.75 3g6nB1 LYS 70 HG2 0.02 0.13 -0.19 -0.04 1.46 1.39 3g6nB1 LYS 70 HG3 0.01 -0.10 -0.47 -0.04 1.46 0.86 3g6nB1 LYS 70 HD2 0.03 -0.03 -0.10 -0.04 1.69 1.56 3g6nB1 LYS 70 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.59 3g6nB1 LYS 70 HE2 0.02 0.05 -0.07 -0.04 2.99 2.95 3g6nB1 LYS 70 HE3 0.02 0.01 -0.11 -0.04 2.99 2.87 3g6nB1 ARG 71 H 0.04 0.71 0.06 -0.55 8.46 8.71 3g6nB1 ARG 71 HA 0.02 0.10 0.50 -0.75 4.34 4.21 3g6nB1 ARG 71 HB2 0.06 -0.13 0.21 -0.04 1.90 1.99 3g6nB1 ARG 71 HB3 0.05 0.03 0.14 -0.04 1.80 1.97 3g6nB1 ARG 71 HG2 0.03 0.08 -0.16 -0.04 1.67 1.57 3g6nB1 ARG 71 HG3 0.03 -0.01 -0.82 -0.04 1.67 0.83 3g6nB1 ARG 71 HD2 0.03 0.13 -0.13 -0.04 3.22 3.22 3g6nB1 ARG 71 HD3 0.05 -0.15 -0.05 -0.04 3.22 3.03 3g6nB1 ILE 72 H -0.02 0.63 0.40 -0.55 8.25 8.71 3g6nB1 ILE 72 HA -0.15 0.28 1.09 -0.75 4.18 4.65 3g6nB1 ILE 72 HB -0.07 -0.05 0.10 -0.04 1.89 1.83 3g6nB1 ILE 72 HG12 0.04 0.04 -0.11 -0.04 1.49 1.41 3g6nB1 ILE 72 HG13 0.03 -0.12 -0.66 -0.04 1.21 0.42 3g6nB1 ILE 72 HG23 -0.42 0.00 -0.13 -0.04 0.93 0.34 3g6nB1 ILE 72 HD13 0.11 -0.00 -0.06 -0.04 0.88 0.89 3g6nB1 ILE 73 H -0.17 0.62 0.39 -0.55 8.25 8.54 3g6nB1 ILE 73 HA -0.07 0.21 1.18 -0.75 4.18 4.76 3g6nB1 ILE 73 HB -0.03 0.03 0.09 -0.04 1.89 1.94 3g6nB1 ILE 73 HG12 -0.08 0.07 0.06 -0.04 1.49 1.50 3g6nB1 ILE 73 HG13 -0.11 -0.08 -0.22 -0.04 1.21 0.76 3g6nB1 ILE 73 HG23 -0.00 -0.02 -0.19 -0.04 0.93 0.68 3g6nB1 ILE 73 HD13 -0.05 -0.00 -0.16 -0.04 0.88 0.63 3g6nB1 ALA 74 H -0.04 0.73 0.43 -0.55 8.40 8.97 3g6nB1 ALA 74 HA -0.07 0.21 1.08 -0.75 4.34 4.80 3g6nB1 ALA 74 HB3 -0.02 -0.00 -0.10 -0.04 1.41 1.25 3g6nB1 VAL 75 H -0.03 0.62 0.31 -0.55 8.24 8.59 3g6nB1 VAL 75 HA -0.01 0.23 0.85 -0.75 4.13 4.45 3g6nB1 VAL 75 HB -0.08 0.06 0.01 -0.04 2.12 2.07 3g6nB1 VAL 75 HG13 -0.07 -0.04 -0.28 -0.04 0.97 0.54 3g6nB1 VAL 75 HG23 -0.10 -0.01 -0.12 -0.04 0.95 0.68 3g6nB1 HIS 76 H 0.05 0.62 0.10 -0.55 8.41 8.63 3g6nB1 HIS 76 HA -0.03 0.19 1.02 -0.75 4.63 5.06 3g6nB1 HIS 76 HB2 -0.02 -0.05 -0.08 -0.04 3.26 3.06 3g6nB1 HIS 76 HB3 -0.02 0.03 0.13 -0.04 3.20 3.29 3g6nB1 HIS 76 HD2 -0.02 0.05 -0.07 -0.04 6.97 6.88 3g6nB1 HIS 76 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 3g6nB1 VAL 77 H -0.16 0.75 0.19 -0.55 8.24 8.47 3g6nB1 VAL 77 HA -0.05 0.20 0.98 -0.75 4.13 4.50 3g6nB1 VAL 77 HB -0.08 -0.04 0.13 -0.04 2.12 2.09 3g6nB1 VAL 77 HG13 0.11 -0.00 -0.19 -0.04 0.97 0.84 3g6nB1 VAL 77 HG23 -0.19 -0.03 -0.09 -0.04 0.95 0.61 3g6nB1 PRO 78 HA -0.13 0.07 0.51 -0.51 4.44 4.38 3g6nB1 PRO 78 HB2 -0.02 -0.03 0.05 -0.04 2.28 2.24 3g6nB1 PRO 78 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 3g6nB1 PRO 78 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 3g6nB1 PRO 78 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 3g6nB1 PRO 78 HD2 0.06 0.02 0.26 -0.04 3.68 3.98 3g6nB1 PRO 78 HD3 -0.03 0.33 0.21 -0.04 3.65 4.11 3g6nB1 SER 79 H -0.04 0.15 0.50 -0.55 8.46 8.53 3g6nB1 SER 79 HA -0.01 0.13 0.49 -0.75 4.49 4.34 3g6nB1 SER 79 HB2 -0.02 0.07 -1.80 -0.04 3.95 2.16 3g6nB1 SER 79 HB3 -0.02 -0.00 -0.11 -0.04 3.93 3.75 3g6nB1 SER 88 HA -0.02 -0.05 0.24 -0.75 4.49 3.90 3g6nB1 SER 88 HB2 -0.02 -0.05 0.06 -0.04 3.95 3.91 3g6nB1 SER 88 HB3 -0.03 -0.09 0.63 -0.04 3.93 4.41 3g6nB1 LEU 89 H -0.11 0.37 -0.02 -0.55 8.37 8.06 3g6nB1 LEU 89 HA -0.04 0.07 0.55 -0.75 4.35 4.17 3g6nB1 LEU 89 HB2 -0.05 0.08 -0.09 -0.04 1.64 1.54 3g6nB1 LEU 89 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.56 3g6nB1 LEU 89 HG -0.08 0.00 -0.29 -0.04 1.64 1.23 3g6nB1 LEU 89 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.75 3g6nB1 LEU 89 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.66 3g6nB1 SER 90 H -0.02 0.24 -0.00 -0.55 8.46 8.13 3g6nB1 SER 90 HA 0.06 0.42 1.05 -0.75 4.49 5.27 3g6nB1 SER 90 HB2 0.08 0.02 -0.12 -0.04 3.95 3.89 3g6nB1 SER 90 HB3 0.09 -0.03 0.12 -0.04 3.93 4.07 3g6nB1 THR 91 H -0.00 0.64 0.33 -0.55 8.28 8.70 3g6nB1 THR 91 HA 0.02 0.06 0.47 -0.75 4.39 4.18 3g6nB1 THR 91 HB -0.02 0.13 -0.21 -0.04 4.32 4.18 3g6nB1 THR 91 HG23 -0.19 -0.01 -0.35 -0.04 1.22 0.63 3g6nB1 VAL 92 H 0.04 0.18 0.21 -0.55 8.24 8.11 3g6nB1 VAL 92 HA -0.10 0.24 1.10 -0.75 4.13 4.61 3g6nB1 VAL 92 HB 0.09 -0.11 0.11 -0.04 2.12 2.17 3g6nB1 VAL 92 HG13 -0.33 0.00 -0.08 -0.04 0.97 0.53 3g6nB1 VAL 92 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.69 3g6nB1 MET 93 H -0.19 0.84 0.34 -0.55 8.47 8.92 3g6nB1 MET 93 HA 0.13 0.25 1.01 -0.75 4.52 5.15 3g6nB1 MET 93 HB2 -0.16 -0.04 0.06 -0.04 2.15 1.97 3g6nB1 MET 93 HB3 -0.10 0.03 -0.09 -0.04 2.03 1.82 3g6nB1 MET 93 HG2 -1.28 0.03 -0.30 -0.04 2.63 1.04 3g6nB1 MET 93 HG3 -0.38 -0.03 -0.35 -0.04 2.56 1.76 3g6nB1 MET 93 HE3 -0.47 -0.00 -0.21 -0.04 2.10 1.37 3g6nB1 TYR 94 H 0.47 0.73 0.33 -0.55 8.29 9.27 3g6nB1 TYR 94 HA 0.10 0.17 1.03 -0.75 4.56 5.10 3g6nB1 TYR 94 HB2 0.21 0.01 0.09 -0.04 3.06 3.33 3g6nB1 TYR 94 HB3 0.10 0.00 0.01 -0.04 2.98 3.05 3g6nB1 TYR 94 HD2 0.11 0.14 -0.10 -0.04 7.15 7.26 3g6nB1 TYR 94 HE2 0.06 -0.04 -0.13 -0.04 6.85 6.70 3g6nB1 ASN 95 H 0.14 0.66 0.38 -0.55 8.53 9.17 3g6nB1 ASN 95 HA 0.12 0.05 0.41 -0.75 4.76 4.58 3g6nB1 ASN 95 HB2 0.30 0.09 0.01 -0.04 2.88 3.24 3g6nB1 ASN 95 HB3 0.16 0.01 0.21 -0.04 2.79 3.14 3g6nB1 ASN 95 HD21 0.04 0.25 0.05 -0.04 7.03 7.32 3g6nB1 ASN 95 HD22 0.05 0.01 -0.10 -0.04 7.74 7.66 3g6nB1 PRO 96 HA 0.16 0.28 0.53 -0.51 4.44 4.90 3g6nB1 PRO 96 HB2 0.03 -0.00 -0.13 -0.04 2.28 2.14 3g6nB1 PRO 96 HB3 0.03 -0.06 -0.08 -0.04 2.02 1.86 3g6nB1 PRO 96 HG2 0.04 0.05 -0.03 -0.04 2.03 2.04 3g6nB1 PRO 96 HG3 0.00 -0.01 -0.10 -0.04 2.03 1.88 3g6nB1 PRO 96 HD2 0.06 0.08 0.06 -0.04 3.68 3.84 3g6nB1 PRO 96 HD3 0.06 0.13 -0.28 -0.04 3.65 3.52 3g6nB1 LYS 97 H 0.10 0.51 0.36 -0.55 8.42 8.83 3g6nB1 LYS 97 HA 0.06 0.12 0.75 -0.75 4.32 4.50 3g6nB1 LYS 97 HB2 0.07 0.14 -0.18 -0.04 1.87 1.86 3g6nB1 LYS 97 HB3 0.06 -0.08 0.07 -0.04 1.79 1.80 3g6nB1 LYS 97 HG2 0.04 0.03 -0.26 -0.04 1.46 1.23 3g6nB1 LYS 97 HG3 0.05 0.02 0.04 -0.04 1.46 1.52 3g6nB1 LYS 97 HD2 0.05 0.02 -0.04 -0.04 1.69 1.69 3g6nB1 LYS 97 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.57 3g6nB1 LYS 97 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 3g6nB1 LYS 97 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 3g6nB1 ILE 98 H 0.05 0.21 0.10 -0.55 8.25 8.05 3g6nB1 ILE 98 HA 0.05 0.15 0.86 -0.75 4.18 4.49 3g6nB1 ILE 98 HB 0.05 0.02 0.14 -0.04 1.89 2.06 3g6nB1 ILE 98 HG12 0.04 -0.01 -0.12 -0.04 1.49 1.36 3g6nB1 ILE 98 HG13 0.04 -0.03 -0.07 -0.04 1.21 1.11 3g6nB1 ILE 98 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 3g6nB1 ILE 98 HD13 0.04 0.01 -0.06 -0.04 0.88 0.82 3g6nB1 LEU 99 H 0.04 0.50 0.39 -0.55 8.37 8.75 3g6nB1 LEU 99 HA 0.03 0.12 0.58 -0.75 4.35 4.33 3g6nB1 LEU 99 HB2 0.02 -0.03 0.04 -0.04 1.64 1.62 3g6nB1 LEU 99 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 3g6nB1 LEU 99 HG 0.03 0.05 0.01 -0.04 1.64 1.70 3g6nB1 LEU 99 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 3g6nB1 LEU 99 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74 3g6nB1 SER 100 H 0.04 0.26 0.24 -0.55 8.46 8.45 3g6nB1 SER 100 HA 0.01 0.19 0.66 -0.75 4.49 4.59 3g6nB1 SER 100 HB2 -0.02 0.13 -0.16 -0.04 3.95 3.86 3g6nB1 SER 100 HB3 -0.01 -0.09 -0.06 -0.04 3.93 3.73 3g6nB1 HIS 101 H -0.29 0.31 0.19 -0.55 8.41 8.07 3g6nB1 HIS 101 HA -0.07 0.14 0.81 -0.75 4.63 4.76 3g6nB1 HIS 101 HB2 -0.36 0.05 0.15 -0.04 3.26 3.07 3g6nB1 HIS 101 HB3 -0.20 -0.01 -0.11 -0.04 3.20 2.84 3g6nB1 HIS 101 HD2 -0.15 -0.04 -0.14 -0.04 6.97 6.59 3g6nB1 HIS 101 HE1 -0.15 -0.01 -0.05 -0.04 7.75 7.50 3g6nB1 SER 102 H 0.02 0.50 0.25 -0.55 8.46 8.69 3g6nB1 SER 102 HA -0.09 0.07 0.49 -0.75 4.49 4.21 3g6nB1 SER 102 HB2 0.00 -0.12 0.17 -0.04 3.95 3.95 3g6nB1 SER 102 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 3g6nB1 VAL 103 H -0.03 0.07 0.21 -0.55 8.24 7.93 3g6nB1 VAL 103 HA 0.01 0.14 0.48 -0.75 4.13 4.01 3g6nB1 VAL 103 HB -0.00 -0.07 0.14 -0.04 2.12 2.14 3g6nB1 VAL 103 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 3g6nB1 VAL 103 HG23 -0.04 0.01 0.08 -0.04 0.95 0.96 3g6nB1 GLN 104 H 0.02 -0.07 0.01 -0.55 8.47 7.89 3g6nB1 GLN 104 HA 0.03 0.12 0.47 -0.75 4.36 4.22 3g6nB1 GLN 104 HB2 0.02 -0.02 0.13 -0.04 2.15 2.24 3g6nB1 GLN 104 HB3 0.02 -0.12 0.09 -0.04 2.02 1.98 3g6nB1 GLN 104 HG2 0.02 0.10 -0.05 -0.04 2.40 2.43 3g6nB1 GLN 104 HG3 0.01 0.11 0.16 -0.04 2.39 2.63 3g6nB1 GLN 104 HE21 0.00 -0.05 0.03 -0.04 6.97 6.91 3g6nB1 GLN 104 HE22 0.01 0.15 0.08 -0.04 7.69 7.88 3g6nB1 ASP 105 H 0.03 0.16 0.23 -0.55 8.40 8.28 3g6nB1 ASP 105 HA 0.06 0.13 1.12 -0.75 4.63 5.19 3g6nB1 ASP 105 HB2 0.02 -0.10 0.07 -0.04 2.71 2.66 3g6nB1 ASP 105 HB3 -0.00 0.09 0.15 -0.04 2.70 2.89 3g6nB1 ALA 106 H -0.01 0.69 0.26 -0.55 8.40 8.80 3g6nB1 ALA 106 HA -0.03 0.13 0.76 -0.75 4.34 4.45 3g6nB1 ALA 106 HB3 -0.00 -0.01 -0.06 -0.04 1.41 1.30 3g6nB1 CYS 107 H -0.05 0.60 0.42 -0.55 8.50 8.92 3g6nB1 CYS 107 HA -0.02 0.17 0.61 -0.75 4.58 4.58 3g6nB1 CYS 107 HB2 -0.01 -0.00 0.02 -0.04 2.97 2.94 3g6nB1 CYS 107 HB3 -0.06 0.04 -0.30 -0.04 2.97 2.61 3g6nB1 LEU 108 H 0.03 0.22 0.15 -0.55 8.37 8.22 3g6nB1 LEU 108 HA 0.01 0.17 0.86 -0.75 4.35 4.65 3g6nB1 LEU 108 HB2 0.05 -0.03 0.00 -0.04 1.64 1.62 3g6nB1 LEU 108 HB3 0.05 0.06 -0.03 -0.04 1.64 1.67 3g6nB1 LEU 108 HG 0.07 -0.04 -0.05 -0.04 1.64 1.58 3g6nB1 LEU 108 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 3g6nB1 LEU 108 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.95 3g6nB1 GLY 109 H 0.01 0.61 0.21 -0.55 8.43 8.71 3g6nB1 GLY 109 HA2 0.18 0.07 0.32 -0.51 4.01 4.07 3g6nB1 GLY 109 HA3 0.07 0.01 0.26 -0.51 4.01 3.85 3g6nB1 GLU 110 H 0.05 0.09 -0.06 -0.55 8.60 8.13 3g6nB1 GLU 110 HA 0.08 0.07 0.42 -0.75 4.29 4.10 3g6nB1 GLU 110 HB2 0.02 0.12 -0.05 -0.04 2.09 2.14 3g6nB1 GLU 110 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 3g6nB1 GLU 110 HG2 0.01 -0.14 0.10 -0.04 2.34 2.28 3g6nB1 GLU 110 HG3 -0.02 0.01 0.04 -0.04 2.34 2.34 3g6nB1 GLY 111 H 0.12 0.12 -0.85 -0.55 8.43 7.27 3g6nB1 GLY 111 HA2 0.09 0.04 0.35 -0.51 4.01 3.98 3g6nB1 GLY 111 HA3 0.04 0.19 0.56 -0.51 4.01 4.29 3g6nB1 GLU 112 H -0.18 0.13 0.12 -0.55 8.60 8.13 3g6nB1 GLU 112 HA -0.12 0.09 0.76 -0.75 4.29 4.26 3g6nB1 GLU 112 HB2 -0.46 -0.01 0.07 -0.04 2.09 1.66 3g6nB1 GLU 112 HB3 -0.19 0.08 0.09 -0.04 1.99 1.93 3g6nB1 GLU 112 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.23 3g6nB1 GLU 112 HG3 -0.03 -0.08 -0.00 -0.04 2.34 2.19 3g6nB1 GLY 113 H -0.19 0.06 0.16 -0.55 8.43 7.92 3g6nB1 GLY 113 HA2 -0.11 0.27 0.86 -0.51 4.01 4.52 3g6nB1 GLY 113 HA3 -0.06 0.03 0.30 -0.51 4.01 3.78 3g6nB1 CYS 114 H 0.09 0.31 0.03 -0.55 8.50 8.39 3g6nB1 CYS 114 HA 0.19 0.04 0.55 -0.75 4.58 4.61 3g6nB1 CYS 114 HB2 0.46 0.17 -0.26 -0.04 2.97 3.30 3g6nB1 CYS 114 HB3 0.39 -0.01 0.12 -0.04 2.97 3.42 3g6nB1 LEU 115 H 0.12 0.18 0.15 -0.55 8.37 8.26 3g6nB1 LEU 115 HA 0.10 0.11 0.36 -0.75 4.35 4.16 3g6nB1 LEU 115 HB2 0.06 -0.06 0.10 -0.04 1.64 1.70 3g6nB1 LEU 115 HB3 0.07 0.09 0.06 -0.04 1.64 1.82 3g6nB1 LEU 115 HG 0.24 0.05 -0.00 -0.04 1.64 1.89 3g6nB1 LEU 115 HD13 0.12 0.01 -0.08 -0.04 0.93 0.94 3g6nB1 LEU 115 HD23 0.15 -0.04 0.08 -0.04 0.89 1.04 3g6nB1 SER 116 H 0.13 -0.12 -0.55 -0.55 8.46 7.37 3g6nB1 SER 116 HA 0.05 0.32 0.63 -0.75 4.49 4.74 3g6nB1 SER 116 HB2 0.12 -0.12 0.02 -0.04 3.95 3.94 3g6nB1 SER 116 HB3 0.07 -0.11 0.03 -0.04 3.93 3.88 3g6nB1 VAL 117 H 0.18 0.57 -0.04 -0.55 8.24 8.40 3g6nB1 VAL 117 HA 0.14 0.01 0.96 -0.75 4.13 4.49 3g6nB1 VAL 117 HB 0.34 0.08 0.15 -0.04 2.12 2.65 3g6nB1 VAL 117 HG13 0.21 -0.01 -0.02 -0.04 0.97 1.10 3g6nB1 VAL 117 HG23 0.33 -0.04 -0.04 -0.04 0.95 1.15 3g6nB1 ASP 118 H 0.08 0.08 0.18 -0.55 8.40 8.19 3g6nB1 ASP 118 HA 0.07 0.24 0.79 -0.75 4.63 4.98 3g6nB1 ASP 118 HB2 0.04 -0.04 0.06 -0.04 2.71 2.73 3g6nB1 ASP 118 HB3 0.04 -0.01 0.11 -0.04 2.70 2.80 3g6nB1 ARG 119 H 0.07 -0.02 -0.01 -0.55 8.46 7.94 3g6nB1 ARG 119 HA 0.03 0.15 0.77 -0.75 4.34 4.55 3g6nB1 ARG 119 HB2 -0.00 0.07 0.08 -0.04 1.90 2.00 3g6nB1 ARG 119 HB3 -0.00 -0.02 0.04 -0.04 1.80 1.77 3g6nB1 ARG 119 HG2 0.00 -0.14 0.03 -0.04 1.67 1.52 3g6nB1 ARG 119 HG3 -0.02 0.07 -0.33 -0.04 1.67 1.36 3g6nB1 ARG 119 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 3g6nB1 ARG 119 HD3 -0.11 -0.04 -0.02 -0.04 3.22 3.01 3g6nB1 GLU 120 H 0.04 0.11 0.14 -0.55 8.60 8.34 3g6nB1 GLU 120 HA 0.11 0.16 0.66 -0.75 4.29 4.46 3g6nB1 GLU 120 HB2 0.05 -0.01 0.08 -0.04 2.09 2.16 3g6nB1 GLU 120 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.98 3g6nB1 GLU 120 HG2 0.07 0.05 -0.01 -0.04 2.34 2.41 3g6nB1 GLU 120 HG3 0.05 -0.02 -0.03 -0.04 2.34 2.30 3g6nB1 VAL 121 H 0.19 0.24 0.02 -0.55 8.24 8.13 3g6nB1 VAL 121 HA 0.05 0.19 0.84 -0.75 4.13 4.45 3g6nB1 VAL 121 HB 0.49 -0.03 0.08 -0.04 2.12 2.63 3g6nB1 VAL 121 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 3g6nB1 VAL 121 HG23 -0.01 0.00 -0.30 -0.04 0.95 0.60 3g6nB1 PRO 122 HA 0.04 0.10 0.49 -0.51 4.44 4.57 3g6nB1 PRO 122 HB2 0.10 0.00 -0.04 -0.04 2.28 2.31 3g6nB1 PRO 122 HB3 0.13 0.01 0.04 -0.04 2.02 2.16 3g6nB1 PRO 122 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 3g6nB1 PRO 122 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 3g6nB1 PRO 122 HD2 0.01 0.13 0.15 -0.04 3.68 3.93 3g6nB1 PRO 122 HD3 0.05 0.10 -0.10 -0.04 3.65 3.66 3g6nB1 GLY 123 H -0.36 0.14 0.12 -0.55 8.43 7.78 3g6nB1 GLY 123 HA2 -1.90 -0.07 0.04 -0.51 4.01 1.56 3g6nB1 GLY 123 HA3 -0.49 0.24 0.88 -0.51 4.01 4.12 3g6nB1 TYR 124 H -0.23 0.64 0.33 -0.55 8.29 8.47 3g6nB1 TYR 124 HA 0.01 0.14 0.87 -0.75 4.56 4.82 3g6nB1 TYR 124 HB2 0.01 0.08 0.02 -0.04 3.06 3.13 3g6nB1 TYR 124 HB3 0.03 -0.06 -0.16 -0.04 2.98 2.75 3g6nB1 TYR 124 HD2 0.13 0.10 -0.13 -0.04 7.15 7.20 3g6nB1 TYR 124 HE2 0.18 0.10 -0.01 -0.04 6.85 7.08 3g6nB1 VAL 125 H 0.14 0.13 0.09 -0.55 8.24 8.04 3g6nB1 VAL 125 HA 0.09 0.27 0.76 -0.75 4.13 4.50 3g6nB1 VAL 125 HB 0.05 -0.12 0.15 -0.04 2.12 2.16 3g6nB1 VAL 125 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 3g6nB1 VAL 125 HG23 0.24 0.01 -0.18 -0.04 0.95 0.98 3g6nB1 VAL 126 H 0.00 0.28 0.06 -0.55 8.24 8.03 3g6nB1 VAL 126 HA -0.04 0.13 0.67 -0.75 4.13 4.14 3g6nB1 VAL 126 HB -0.03 0.02 0.14 -0.04 2.12 2.21 3g6nB1 VAL 126 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 3g6nB1 VAL 126 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 3g6nB1 ARG 127 H -0.08 0.69 0.40 -0.55 8.46 8.92 3g6nB1 ARG 127 HA -0.33 0.20 0.85 -0.75 4.34 4.30 3g6nB1 ARG 127 HB2 -0.08 0.00 -0.12 -0.04 1.90 1.66 3g6nB1 ARG 127 HB3 -0.16 -0.06 0.07 -0.04 1.80 1.60 3g6nB1 ARG 127 HG2 -0.12 0.09 -0.33 -0.04 1.67 1.27 3g6nB1 ARG 127 HG3 -0.07 -0.08 -0.07 -0.04 1.67 1.41 3g6nB1 ARG 127 HD2 -0.17 -0.04 -0.07 -0.04 3.22 2.89 3g6nB1 ARG 127 HD3 -0.35 0.10 -0.20 -0.04 3.22 2.73 3g6nB1 HIS 128 H -0.28 0.14 0.09 -0.55 8.41 7.81 3g6nB1 HIS 128 HA 0.02 0.20 0.58 -0.75 4.63 4.68 3g6nB1 HIS 128 HB2 0.01 -0.05 -0.00 -0.04 3.26 3.18 3g6nB1 HIS 128 HB3 0.10 0.05 0.08 -0.04 3.20 3.39 3g6nB1 HIS 128 HD2 0.05 0.10 -0.10 -0.04 6.97 6.97 3g6nB1 HIS 128 HE1 -0.46 0.01 -0.04 -0.04 7.75 7.21 3g6nB1 ALA 129 H 0.11 0.88 0.35 -0.55 8.40 9.19 3g6nB1 ALA 129 HA 0.04 -0.02 0.26 -0.75 4.34 3.86 3g6nB1 ALA 129 HB3 0.03 -0.02 -0.14 -0.04 1.41 1.25 3g6nB1 LYS 130 H 0.08 0.15 -0.01 -0.55 8.42 8.09 3g6nB1 LYS 130 HA 0.04 0.33 1.08 -0.75 4.32 5.02 3g6nB1 LYS 130 HB2 0.02 -0.12 0.00 -0.04 1.87 1.73 3g6nB1 LYS 130 HB3 0.02 0.13 0.06 -0.04 1.79 1.96 3g6nB1 LYS 130 HG2 0.02 0.05 -0.32 -0.04 1.46 1.17 3g6nB1 LYS 130 HG3 0.02 -0.09 -0.18 -0.04 1.46 1.17 3g6nB1 LYS 130 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.58 3g6nB1 LYS 130 HD3 0.01 0.04 -0.11 -0.04 1.68 1.58 3g6nB1 LYS 130 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 3g6nB1 LYS 130 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 3g6nB1 ILE 131 H 0.04 0.59 0.36 -0.55 8.25 8.69 3g6nB1 ILE 131 HA 0.07 0.23 1.01 -0.75 4.18 4.74 3g6nB1 ILE 131 HB 0.07 0.06 0.05 -0.04 1.89 2.03 3g6nB1 ILE 131 HG12 0.03 -0.04 0.01 -0.04 1.49 1.45 3g6nB1 ILE 131 HG13 0.03 -0.06 -0.23 -0.04 1.21 0.91 3g6nB1 ILE 131 HG23 0.12 0.00 -0.23 -0.04 0.93 0.78 3g6nB1 ILE 131 HD13 0.02 0.02 -0.11 -0.04 0.88 0.77 3g6nB1 THR 132 H 0.04 0.64 0.35 -0.55 8.28 8.76 3g6nB1 THR 132 HA 0.03 0.27 1.09 -0.75 4.39 5.03 3g6nB1 THR 132 HB 0.02 -0.13 0.17 -0.04 4.32 4.34 3g6nB1 THR 132 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 3g6nB1 VAL 133 H 0.06 0.63 0.33 -0.55 8.24 8.72 3g6nB1 VAL 133 HA 0.07 0.28 1.28 -0.75 4.13 5.01 3g6nB1 VAL 133 HB 0.11 -0.05 -0.05 -0.04 2.12 2.08 3g6nB1 VAL 133 HG13 0.08 0.04 -0.18 -0.04 0.97 0.88 3g6nB1 VAL 133 HG23 0.03 0.00 -0.26 -0.04 0.95 0.68 3g6nB1 SER 134 H 0.09 0.63 0.44 -0.55 8.46 9.07 3g6nB1 SER 134 HA 0.01 0.35 1.09 -0.75 4.49 5.19 3g6nB1 SER 134 HB2 -0.08 0.04 0.17 -0.04 3.95 4.04 3g6nB1 SER 134 HB3 0.00 -0.08 0.08 -0.04 3.93 3.89 3g6nB1 TYR 135 H -0.28 0.48 0.36 -0.55 8.29 8.30 3g6nB1 TYR 135 HA 0.02 0.26 0.41 -0.75 4.56 4.50 3g6nB1 TYR 135 HB2 0.09 -0.03 -0.00 -0.04 3.06 3.08 3g6nB1 TYR 135 HB3 0.03 0.06 -0.32 -0.04 2.98 2.72 3g6nB1 TYR 135 HD2 0.08 0.08 -0.44 -0.04 7.15 6.83 3g6nB1 TYR 135 HE2 -0.01 -0.01 -0.23 -0.04 6.85 6.56 3g6nB1 TYR 136 H 0.44 0.54 0.29 -0.55 8.29 9.01 3g6nB1 TYR 136 HA 0.02 0.32 0.97 -0.75 4.56 5.12 3g6nB1 TYR 136 HB2 0.17 -0.01 0.09 -0.04 3.06 3.26 3g6nB1 TYR 136 HB3 0.05 -0.02 -0.06 -0.04 2.98 2.91 3g6nB1 TYR 136 HD2 0.03 0.24 -0.18 -0.04 7.15 7.21 3g6nB1 TYR 136 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 3g6nB1 ASP 137 H 0.27 0.49 0.16 -0.55 8.40 8.77 3g6nB1 ASP 137 HA 0.47 0.35 0.90 -0.75 4.63 5.59 3g6nB1 ASP 137 HB2 0.23 -0.12 0.23 -0.04 2.71 3.02 3g6nB1 ASP 137 HB3 0.34 0.10 0.07 -0.04 2.70 3.17 3g6nB1 MET 138 H 0.24 0.19 0.18 -0.55 8.47 8.53 3g6nB1 MET 138 HA -0.16 0.10 0.37 -0.75 4.52 4.07 3g6nB1 MET 138 HB2 0.09 0.00 0.09 -0.04 2.15 2.30 3g6nB1 MET 138 HB3 0.05 0.04 0.10 -0.04 2.03 2.18 3g6nB1 MET 138 HG2 0.31 0.02 0.09 -0.04 2.63 3.01 3g6nB1 MET 138 HG3 0.27 -0.03 0.13 -0.04 2.56 2.89 3g6nB1 MET 138 HE3 0.07 0.00 0.02 -0.04 2.10 2.16 3g6nB1 ASN 139 H 0.08 0.02 -0.40 -0.55 8.53 7.68 3g6nB1 ASN 139 HA -0.00 0.26 0.87 -0.75 4.76 5.13 3g6nB1 ASN 139 HB2 0.06 -0.07 0.06 -0.04 2.88 2.88 3g6nB1 ASN 139 HB3 0.02 0.07 0.20 -0.04 2.79 3.04 3g6nB1 ASN 139 HD21 0.06 0.04 -0.00 -0.04 7.03 7.09 3g6nB1 ASN 139 HD22 0.08 -0.00 0.02 -0.04 7.74 7.80 3g6nB1 GLY 140 H -0.01 0.56 -0.34 -0.55 8.43 8.09 3g6nB1 GLY 140 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 3g6nB1 GLY 140 HA3 -0.02 0.04 0.40 -0.51 4.01 3.92 3g6nB1 GLU 141 H 0.07 -0.08 -0.75 -0.55 8.60 7.29 3g6nB1 GLU 141 HA -0.00 0.09 0.48 -0.75 4.29 4.11 3g6nB1 GLU 141 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 3g6nB1 GLU 141 HB3 0.02 -0.13 0.03 -0.04 1.99 1.86 3g6nB1 GLU 141 HG2 -0.48 0.20 -0.17 -0.04 2.34 1.84 3g6nB1 GLU 141 HG3 -0.15 -0.00 0.07 -0.04 2.34 2.22 3g6nB1 LYS 142 H -0.15 0.11 0.24 -0.55 8.42 8.07 3g6nB1 LYS 142 HA -0.55 0.24 0.91 -0.75 4.32 4.17 3g6nB1 LYS 142 HB2 -0.36 0.02 0.11 -0.04 1.87 1.60 3g6nB1 LYS 142 HB3 -0.24 -0.05 0.13 -0.04 1.79 1.58 3g6nB1 LYS 142 HG2 -0.38 0.07 -0.08 -0.04 1.46 1.02 3g6nB1 LYS 142 HG3 -0.86 0.03 0.03 -0.04 1.46 0.62 3g6nB1 LYS 142 HD2 -0.20 -0.01 -0.01 -0.04 1.69 1.44 3g6nB1 LYS 142 HD3 -0.16 -0.04 -0.04 -0.04 1.68 1.40 3g6nB1 LYS 142 HE2 -0.16 0.02 -0.03 -0.04 2.99 2.77 3g6nB1 LYS 142 HE3 -0.21 0.02 -0.02 -0.04 2.99 2.74 3g6nB1 HIS 143 H -0.54 0.74 0.46 -0.55 8.41 8.53 3g6nB1 HIS 143 HA -0.24 0.17 0.94 -0.75 4.63 4.75 3g6nB1 HIS 143 HB2 -1.54 0.01 -0.05 -0.04 3.26 1.64 3g6nB1 HIS 143 HB3 -0.34 -0.03 -0.03 -0.04 3.20 2.76 3g6nB1 HIS 143 HD2 -0.26 0.02 -0.19 -0.04 6.97 6.50 3g6nB1 HIS 143 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 3g6nB1 LYS 144 H 0.01 0.25 0.14 -0.55 8.42 8.26 3g6nB1 LYS 144 HA 0.01 0.36 0.93 -0.75 4.32 4.87 3g6nB1 LYS 144 HB2 -0.06 -0.01 -0.19 -0.04 1.87 1.58 3g6nB1 LYS 144 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.80 3g6nB1 LYS 144 HG2 0.01 -0.03 -0.13 -0.04 1.46 1.27 3g6nB1 LYS 144 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.43 3g6nB1 LYS 144 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 3g6nB1 LYS 144 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.54 3g6nB1 LYS 144 HE2 -0.00 -0.03 -0.10 -0.04 2.99 2.82 3g6nB1 LYS 144 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.88 3g6nB1 ILE 145 H 0.11 0.60 0.31 -0.55 8.25 8.72 3g6nB1 ILE 145 HA 0.05 0.20 0.97 -0.75 4.18 4.65 3g6nB1 ILE 145 HB 0.06 0.06 0.01 -0.04 1.89 1.97 3g6nB1 ILE 145 HG12 0.25 0.04 -0.04 -0.04 1.49 1.69 3g6nB1 ILE 145 HG13 0.08 -0.06 -0.21 -0.04 1.21 0.98 3g6nB1 ILE 145 HG23 0.12 -0.01 -0.24 -0.04 0.93 0.75 3g6nB1 ILE 145 HD13 0.05 0.01 -0.16 -0.04 0.88 0.74 3g6nB1 ARG 146 H 0.03 0.21 0.18 -0.55 8.46 8.33 3g6nB1 ARG 146 HA 0.03 0.24 1.04 -0.75 4.34 4.90 3g6nB1 ARG 146 HB2 0.01 -0.00 0.02 -0.04 1.90 1.89 3g6nB1 ARG 146 HB3 0.02 -0.01 0.15 -0.04 1.80 1.91 3g6nB1 ARG 146 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.48 3g6nB1 ARG 146 HG3 0.02 0.10 -0.29 -0.04 1.67 1.46 3g6nB1 ARG 146 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.10 3g6nB1 ARG 146 HD3 0.01 -0.03 -0.12 -0.04 3.22 3.03 3g6nB1 LEU 147 H 0.02 0.74 0.37 -0.55 8.37 8.96 3g6nB1 LEU 147 HA 0.01 0.17 0.92 -0.75 4.35 4.70 3g6nB1 LEU 147 HB2 0.01 0.00 -0.02 -0.04 1.64 1.59 3g6nB1 LEU 147 HB3 -0.01 -0.07 -0.28 -0.04 1.64 1.24 3g6nB1 LEU 147 HG 0.01 -0.03 -0.39 -0.04 1.64 1.19 3g6nB1 LEU 147 HD13 -0.03 0.03 -0.19 -0.04 0.93 0.69 3g6nB1 LEU 147 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.71 3g6nB1 LYS 148 H 0.01 0.24 0.18 -0.55 8.42 8.30 3g6nB1 LYS 148 HA 0.02 0.39 1.02 -0.75 4.32 5.00 3g6nB1 LYS 148 HB2 0.02 -0.00 0.03 -0.04 1.87 1.87 3g6nB1 LYS 148 HB3 0.02 0.03 -0.10 -0.04 1.79 1.69 3g6nB1 LYS 148 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 3g6nB1 LYS 148 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.37 3g6nB1 LYS 148 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 3g6nB1 LYS 148 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 3g6nB1 LYS 148 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3g6nB1 LYS 148 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3g6nB1 ASN 149 H 0.03 0.48 0.23 -0.55 8.53 8.72 3g6nB1 ASN 149 HA 0.03 0.09 0.33 -0.75 4.76 4.47 3g6nB1 ASN 149 HB2 0.05 0.14 -0.06 -0.04 2.88 2.97 3g6nB1 ASN 149 HB3 0.05 -0.06 0.20 -0.04 2.79 2.94 3g6nB1 ASN 149 HD21 0.01 0.04 -0.04 -0.04 7.03 7.00 3g6nB1 ASN 149 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 3g6nB1 TYR 150 H 0.15 0.19 0.18 -0.55 8.29 8.26 3g6nB1 TYR 150 HA -0.03 0.04 0.32 -0.75 4.56 4.14 3g6nB1 TYR 150 HB2 -0.03 0.01 0.15 -0.04 3.06 3.15 3g6nB1 TYR 150 HB3 -0.03 0.03 0.12 -0.04 2.98 3.06 3g6nB1 TYR 150 HD2 -0.04 0.01 -0.03 -0.04 7.15 7.05 3g6nB1 TYR 150 HE2 -0.05 0.05 -0.03 -0.04 6.85 6.78 3g6nB1 GLU 151 H 0.05 0.23 -0.08 -0.55 8.60 8.25 3g6nB1 GLU 151 HA -0.18 0.06 0.33 -0.75 4.29 3.75 3g6nB1 GLU 151 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 3g6nB1 GLU 151 HB3 -0.05 0.01 -0.04 -0.04 1.99 1.87 3g6nB1 GLU 151 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 3g6nB1 GLU 151 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 3g6nB1 SER 152 H -0.01 0.26 -0.79 -0.55 8.46 7.37 3g6nB1 SER 152 HA -0.01 0.00 0.23 -0.75 4.49 3.96 3g6nB1 SER 152 HB2 0.02 -0.08 -0.54 -0.04 3.95 3.31 3g6nB1 SER 152 HB3 0.01 0.15 -0.19 -0.04 3.93 3.87 3g6nB1 ILE 153 H -0.03 0.53 -0.25 -0.55 8.25 7.94 3g6nB1 ILE 153 HA -0.04 0.06 0.40 -0.75 4.18 3.84 3g6nB1 ILE 153 HB -0.01 0.09 0.05 -0.04 1.89 1.98 3g6nB1 ILE 153 HG12 -0.02 0.02 -0.14 -0.04 1.49 1.31 3g6nB1 ILE 153 HG13 0.00 0.09 -0.17 -0.04 1.21 1.09 3g6nB1 ILE 153 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 3g6nB1 ILE 153 HD13 0.04 -0.06 -0.30 -0.04 0.88 0.52 3g6nB1 VAL 154 H -0.21 0.59 -0.09 -0.55 8.24 7.98 3g6nB1 VAL 154 HA -0.18 0.02 0.36 -0.75 4.13 3.58 3g6nB1 VAL 154 HB -0.25 0.06 0.06 -0.04 2.12 1.95 3g6nB1 VAL 154 HG13 -0.17 0.00 -0.21 -0.04 0.97 0.55 3g6nB1 VAL 154 HG23 -0.69 0.07 -0.04 -0.04 0.95 0.26 3g6nB1 VAL 155 H -0.09 0.48 -0.25 -0.55 8.24 7.84 3g6nB1 VAL 155 HA -0.04 0.02 0.32 -0.75 4.13 3.67 3g6nB1 VAL 155 HB -0.04 0.12 0.01 -0.04 2.12 2.18 3g6nB1 VAL 155 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 3g6nB1 VAL 155 HG23 -0.09 0.01 -0.07 -0.04 0.95 0.77 3g6nB1 GLN 156 H -0.02 0.45 -0.30 -0.55 8.47 8.05 3g6nB1 GLN 156 HA -0.01 0.01 0.36 -0.75 4.36 3.97 3g6nB1 GLN 156 HB2 -0.04 0.10 0.11 -0.04 2.15 2.27 3g6nB1 GLN 156 HB3 -0.07 -0.03 -0.02 -0.04 2.02 1.86 3g6nB1 GLN 156 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.29 3g6nB1 GLN 156 HG3 0.00 0.25 0.06 -0.04 2.39 2.66 3g6nB1 GLN 156 HE21 0.02 0.42 -0.07 -0.04 6.97 7.30 3g6nB1 GLN 156 HE22 0.01 0.12 -0.35 -0.04 7.69 7.43 3g6nB1 HIS 157 H 0.07 0.52 -0.30 -0.55 8.41 8.15 3g6nB1 HIS 157 HA -0.07 0.02 0.38 -0.75 4.63 4.20 3g6nB1 HIS 157 HB2 -0.07 0.05 0.11 -0.04 3.26 3.31 3g6nB1 HIS 157 HB3 -0.06 0.17 0.17 -0.04 3.20 3.44 3g6nB1 HIS 157 HD2 0.05 -0.03 -0.35 -0.04 6.97 6.61 3g6nB1 HIS 157 HE1 -0.02 0.07 0.03 -0.04 7.75 7.78 3g6nB1 GLU 158 H 0.09 0.47 -0.22 -0.55 8.60 8.39 3g6nB1 GLU 158 HA 0.26 0.03 0.52 -0.75 4.29 4.35 3g6nB1 GLU 158 HB2 0.03 0.10 0.06 -0.04 2.09 2.25 3g6nB1 GLU 158 HB3 0.06 -0.07 -0.02 -0.04 1.99 1.93 3g6nB1 GLU 158 HG2 0.05 0.25 -0.00 -0.04 2.34 2.59 3g6nB1 GLU 158 HG3 0.03 -0.03 0.00 -0.04 2.34 2.30 3g6nB1 ILE 159 H 0.02 0.48 -0.24 -0.55 8.25 7.95 3g6nB1 ILE 159 HA 0.02 0.04 0.49 -0.75 4.18 3.98 3g6nB1 ILE 159 HB 0.01 0.08 0.06 -0.04 1.89 1.99 3g6nB1 ILE 159 HG12 0.01 -0.02 -0.12 -0.04 1.49 1.32 3g6nB1 ILE 159 HG13 0.00 0.16 -0.07 -0.04 1.21 1.26 3g6nB1 ILE 159 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 3g6nB1 ILE 159 HD13 0.02 -0.03 -0.23 -0.04 0.88 0.60 3g6nB1 ASP 160 H -0.05 0.46 -0.23 -0.55 8.40 8.04 3g6nB1 ASP 160 HA -0.04 0.03 0.36 -0.75 4.63 4.23 3g6nB1 ASP 160 HB2 -0.21 0.13 0.09 -0.04 2.71 2.67 3g6nB1 ASP 160 HB3 -0.17 0.05 -0.14 -0.04 2.70 2.39 3g6nB1 HIS 161 H -0.04 0.20 -0.47 -0.55 8.41 7.55 3g6nB1 HIS 161 HA -0.06 0.16 0.39 -0.75 4.63 4.37 3g6nB1 HIS 161 HB2 -0.00 0.23 0.17 -0.04 3.26 3.62 3g6nB1 HIS 161 HB3 -0.01 -0.10 -0.02 -0.04 3.20 3.03 3g6nB1 HIS 161 HD2 0.13 -0.07 -0.00 -0.04 6.97 6.99 3g6nB1 HIS 161 HE1 -0.01 -0.07 -0.00 -0.04 7.75 7.62 3g6nB1 ILE 162 H 0.07 0.30 -0.25 -0.55 8.25 7.81 3g6nB1 ILE 162 HA 0.03 0.08 0.57 -0.75 4.18 4.11 3g6nB1 ILE 162 HB 0.02 -0.09 0.12 -0.04 1.89 1.90 3g6nB1 ILE 162 HG12 0.03 0.14 0.12 -0.04 1.49 1.73 3g6nB1 ILE 162 HG13 0.02 0.05 -0.18 -0.04 1.21 1.07 3g6nB1 ILE 162 HG23 0.02 0.01 0.05 -0.04 0.93 0.97 3g6nB1 ILE 162 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 3g6nB1 ASN 163 H 0.01 0.39 -0.78 -0.55 8.53 7.61 3g6nB1 ASN 163 HA 0.00 0.09 0.92 -0.75 4.76 5.02 3g6nB1 ASN 163 HB2 -0.01 0.05 0.09 -0.04 2.88 2.97 3g6nB1 ASN 163 HB3 -0.01 -0.07 0.15 -0.04 2.79 2.83 3g6nB1 ASN 163 HD21 0.02 -0.08 -0.09 -0.04 7.03 6.83 3g6nB1 ASN 163 HD22 0.00 -0.05 -0.12 -0.04 7.74 7.53 3g6nB1 GLY 164 H 0.01 0.32 -0.13 -0.55 8.43 8.08 3g6nB1 GLY 164 HA2 0.00 0.36 0.31 -0.51 4.01 4.16 3g6nB1 GLY 164 HA3 -0.02 0.06 0.17 -0.51 4.01 3.71 3g6nB1 VAL 165 H -0.06 0.53 -0.20 -0.55 8.24 7.95 3g6nB1 VAL 165 HA -0.15 0.12 0.82 -0.75 4.13 4.16 3g6nB1 VAL 165 HB -0.12 -0.09 0.00 -0.04 2.12 1.88 3g6nB1 VAL 165 HG13 -0.28 -0.02 -0.18 -0.04 0.97 0.44 3g6nB1 VAL 165 HG23 -0.08 0.04 -0.14 -0.04 0.95 0.72 3g6nB1 MET 166 H -0.32 0.16 0.13 -0.55 8.47 7.90 3g6nB1 MET 166 HA -0.44 0.19 0.76 -0.75 4.52 4.28 3g6nB1 MET 166 HB2 -0.90 -0.02 0.04 -0.04 2.15 1.23 3g6nB1 MET 166 HB3 -1.13 -0.08 0.02 -0.04 2.03 0.79 3g6nB1 MET 166 HG2 -0.18 0.15 -0.23 -0.04 2.63 2.33 3g6nB1 MET 166 HG3 -0.15 -0.04 -0.09 -0.04 2.56 2.25 3g6nB1 MET 166 HE3 0.08 -0.04 -0.07 -0.04 2.10 2.03 3g6nB1 PHE 167 H -0.29 0.19 0.10 -0.55 8.34 7.78 3g6nB1 PHE 167 HA -0.09 0.10 0.27 -0.75 4.62 4.14 3g6nB1 PHE 167 HB2 0.01 0.01 0.04 -0.04 3.15 3.16 3g6nB1 PHE 167 HB3 -0.23 0.04 0.11 -0.04 3.06 2.94 3g6nB1 PHE 167 HD2 0.06 -0.02 -0.25 -0.04 7.28 7.03 3g6nB1 PHE 167 HE2 0.15 0.07 -0.11 -0.04 7.38 7.45 3g6nB1 PHE 167 HZ 0.16 0.02 -0.03 -0.04 7.32 7.43 3g6nB1 TYR 168 H -1.63 0.07 -0.23 -0.55 8.29 5.95 3g6nB1 TYR 168 HA -0.18 0.12 0.34 -0.75 4.56 4.08 3g6nB1 TYR 168 HB2 -0.27 0.07 0.03 -0.04 3.06 2.84 3g6nB1 TYR 168 HB3 -0.66 0.05 0.01 -0.04 2.98 2.34 3g6nB1 TYR 168 HD2 -0.64 0.06 -0.17 -0.04 7.15 6.36 3g6nB1 TYR 168 HE2 -0.16 0.01 -0.05 -0.04 6.85 6.61 3g6nB1 ASP 169 H -0.43 0.46 -0.44 -0.55 8.40 7.45 3g6nB1 ASP 169 HA -0.06 0.04 0.41 -0.75 4.63 4.26 3g6nB1 ASP 169 HB2 -0.44 0.11 0.07 -0.04 2.71 2.41 3g6nB1 ASP 169 HB3 -0.24 -0.01 0.05 -0.04 2.70 2.45 3g6nB1 HIS 170 H -0.10 0.41 -0.28 -0.55 8.41 7.90 3g6nB1 HIS 170 HA -0.03 0.06 0.48 -0.75 4.63 4.39 3g6nB1 HIS 170 HB2 0.02 0.15 0.09 -0.04 3.26 3.48 3g6nB1 HIS 170 HB3 -0.01 -0.07 0.15 -0.04 3.20 3.22 3g6nB1 HIS 170 HD2 -0.08 -0.03 -0.05 -0.04 6.97 6.77 3g6nB1 HIS 170 HE1 -0.08 -0.02 -0.06 -0.04 7.75 7.55 3g6nB1 ILE 171 H 0.04 0.43 -0.52 -0.55 8.25 7.65 3g6nB1 ILE 171 HA 0.03 0.18 0.98 -0.75 4.18 4.62 3g6nB1 ILE 171 HB 0.04 0.01 0.07 -0.04 1.89 1.97 3g6nB1 ILE 171 HG12 0.07 0.24 -0.26 -0.04 1.49 1.49 3g6nB1 ILE 171 HG13 0.17 -0.08 -0.29 -0.04 1.21 0.97 3g6nB1 ILE 171 HG23 -0.07 0.05 -0.16 -0.04 0.93 0.71 3g6nB1 ILE 171 HD13 0.24 -0.02 -0.32 -0.04 0.88 0.74 3g6nB1 ASN 172 H -0.01 0.24 0.12 -0.55 8.53 8.34 3g6nB1 ASN 172 HA -0.01 0.12 0.58 -0.75 4.76 4.70 3g6nB1 ASN 172 HB2 0.00 0.11 0.07 -0.04 2.88 3.02 3g6nB1 ASN 172 HB3 -0.00 0.11 0.12 -0.04 2.79 2.98 3g6nB1 ASN 172 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 3g6nB1 ASN 172 HD22 0.01 0.08 -0.00 -0.04 7.74 7.78 3g6nB1 ASP 173 H -0.03 0.27 0.16 -0.55 8.40 8.26 3g6nB1 ASP 173 HA -0.05 0.13 0.28 -0.75 4.63 4.25 3g6nB1 ASP 173 HB2 -0.03 -0.00 0.13 -0.04 2.71 2.76 3g6nB1 ASP 173 HB3 -0.05 0.07 0.09 -0.04 2.70 2.77 3g6nB1 GLN 174 H -0.01 -0.05 -0.81 -0.55 8.47 7.05 3g6nB1 GLN 174 HA -0.00 0.21 0.83 -0.75 4.36 4.64 3g6nB1 GLN 174 HB2 -0.00 -0.06 -0.03 -0.04 2.15 2.02 3g6nB1 GLN 174 HB3 0.00 0.02 -0.10 -0.04 2.02 1.90 3g6nB1 GLN 174 HG2 0.00 -0.01 0.00 -0.04 2.40 2.35 3g6nB1 GLN 174 HG3 0.00 0.04 0.08 -0.04 2.39 2.47 3g6nB1 GLN 174 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 3g6nB1 GLN 174 HE22 -0.01 0.07 -0.04 -0.04 7.69 7.67 3g6nB1 ASN 175 H -0.01 0.37 -0.19 -0.55 8.53 8.15 3g6nB1 ASN 175 HA 0.03 0.11 0.61 -0.75 4.76 4.76 3g6nB1 ASN 175 HB2 0.02 -0.01 -0.19 -0.04 2.88 2.65 3g6nB1 ASN 175 HB3 0.02 -0.01 0.21 -0.04 2.79 2.97 3g6nB1 ASN 175 HD21 0.04 -0.01 0.00 -0.04 7.03 7.02 3g6nB1 ASN 175 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 3g6nB1 PRO 176 HA -0.19 0.10 0.48 -0.51 4.44 4.33 3g6nB1 PRO 176 HB2 -0.57 -0.06 -0.14 -0.04 2.28 1.47 3g6nB1 PRO 176 HB3 -0.41 0.23 -0.16 -0.04 2.02 1.64 3g6nB1 PRO 176 HG2 -0.03 0.03 -0.09 -0.04 2.03 1.90 3g6nB1 PRO 176 HG3 -0.08 0.07 -0.07 -0.04 2.03 1.91 3g6nB1 PRO 176 HD2 0.05 0.05 -0.03 -0.04 3.68 3.71 3g6nB1 PRO 176 HD3 -0.00 0.12 -0.49 -0.04 3.65 3.24 3g6nB1 PHE 177 H 0.08 0.10 -0.30 -0.55 8.34 7.68 3g6nB1 PHE 177 HA -0.14 0.21 0.92 -0.75 4.62 4.85 3g6nB1 PHE 177 HB2 -0.07 -0.00 0.01 -0.04 3.15 3.05 3g6nB1 PHE 177 HB3 -0.14 0.01 0.11 -0.04 3.06 3.00 3g6nB1 PHE 177 HD2 -1.03 0.02 -0.11 -0.04 7.28 6.13 3g6nB1 PHE 177 HE2 -0.24 0.09 -0.08 -0.04 7.38 7.10 3g6nB1 PHE 177 HZ -0.12 -0.00 -0.02 -0.04 7.32 7.15 3g6nB1 ALA 178 H 0.07 0.40 -0.27 -0.55 8.40 8.06 3g6nB1 ALA 178 HA 0.12 0.02 0.52 -0.75 4.34 4.25 3g6nB1 ALA 178 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 3g6nB1 LEU 179 H 0.11 0.21 0.20 -0.55 8.37 8.35 3g6nB1 LEU 179 HA 0.08 0.14 0.85 -0.75 4.35 4.67 3g6nB1 LEU 179 HB2 0.09 -0.03 0.02 -0.04 1.64 1.68 3g6nB1 LEU 179 HB3 0.02 0.07 -0.04 -0.04 1.64 1.66 3g6nB1 LEU 179 HG 0.30 0.08 -0.41 -0.04 1.64 1.57 3g6nB1 LEU 179 HD13 -0.23 -0.02 -0.15 -0.04 0.93 0.48 3g6nB1 LEU 179 HD23 0.02 0.04 -0.12 -0.04 0.89 0.79 3g6nB1 LYS 180 H 0.03 0.11 0.09 -0.55 8.42 8.09 3g6nB1 LYS 180 HA 0.03 0.08 0.54 -0.75 4.32 4.22 3g6nB1 LYS 180 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 3g6nB1 LYS 180 HB3 0.02 0.15 -0.04 -0.04 1.79 1.89 3g6nB1 LYS 180 HG2 0.02 0.02 0.05 -0.04 1.46 1.52 3g6nB1 LYS 180 HG3 0.02 -0.04 0.11 -0.04 1.46 1.52 3g6nB1 LYS 180 HD2 0.03 0.00 -0.02 -0.04 1.69 1.65 3g6nB1 LYS 180 HD3 0.03 0.01 -0.01 -0.04 1.68 1.68 3g6nB1 LYS 180 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3g6nB1 LYS 180 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 3g6nB1 GLU 181 H 0.02 0.09 0.14 -0.55 8.60 8.30 3g6nB1 GLU 181 HA 0.01 0.07 0.44 -0.75 4.29 4.06 3g6nB1 GLU 181 HB2 0.01 -0.01 0.10 -0.04 2.09 2.16 3g6nB1 GLU 181 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 3g6nB1 GLU 181 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 3g6nB1 GLU 181 HG3 0.02 -0.01 0.10 -0.04 2.34 2.40 3g6nB1 GLY 182 H 0.00 0.12 0.15 -0.55 8.43 8.15 3g6nB1 GLY 182 HA2 0.00 0.00 0.32 -0.51 4.01 3.82 3g6nB1 GLY 182 HA3 0.01 0.04 0.32 -0.51 4.01 3.86 3g6nB1 VAL 183 H -0.01 0.23 -0.29 -0.55 8.24 7.63 3g6nB1 VAL 183 HA -0.01 0.13 0.59 -0.75 4.13 4.09 3g6nB1 VAL 183 HB -0.02 -0.04 -0.13 -0.04 2.12 1.89 3g6nB1 VAL 183 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 3g6nB1 VAL 183 HG23 -0.07 0.00 -0.42 -0.04 0.95 0.42 3g6nB1 LEU 184 H -0.02 0.55 0.35 -0.55 8.37 8.70 3g6nB1 LEU 184 HA -0.03 0.09 0.62 -0.75 4.35 4.28 3g6nB1 LEU 184 HB2 -0.01 0.19 0.36 -0.04 1.64 2.13 3g6nB1 LEU 184 HB3 -0.02 -0.11 -0.11 -0.04 1.64 1.36 3g6nB1 LEU 184 HG -0.00 -0.06 -0.00 -0.04 1.64 1.53 3g6nB1 LEU 184 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 3g6nB1 LEU 184 HD23 -0.00 0.03 0.00 -0.04 0.89 0.88 3g6nB1 VAL 185 H -0.05 0.21 0.15 -0.55 8.24 8.00 3g6nB1 VAL 185 HA -0.10 0.28 1.08 -0.75 4.13 4.63 3g6nB1 VAL 185 HB -0.25 0.05 -0.10 -0.04 2.12 1.78 3g6nB1 VAL 185 HG13 -0.08 0.02 0.01 -0.04 0.97 0.88 3g6nB1 VAL 185 HG23 -0.06 -0.03 -0.17 -0.04 0.95 0.64 3g6nB1 ILE 186 H -0.04 0.95 0.42 -0.55 8.25 9.04 3g6nB1 ILE 186 HA -0.03 0.08 0.68 -0.75 4.18 4.16 3g6nB1 ILE 186 HB 0.01 -0.04 0.08 -0.04 1.89 1.90 3g6nB1 ILE 186 HG12 -0.00 0.15 -0.01 -0.04 1.49 1.58 3g6nB1 ILE 186 HG13 0.04 -0.04 -0.17 -0.04 1.21 1.00 3g6nB1 ILE 186 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.83 3g6nB1 ILE 186 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 3g6nB1 GLU 187 H -0.05 0.20 0.13 -0.55 8.60 8.34 3g6nB1 GLU 187 HA -0.08 0.09 0.21 -0.75 4.29 3.77 3g6nB1 GLU 187 HB2 -0.02 0.05 0.11 -0.04 2.09 2.18 3g6nB1 GLU 187 HB3 -0.01 0.06 0.19 -0.04 1.99 2.19 3g6nB1 GLU 187 HG2 -0.02 0.03 -0.32 -0.04 2.34 1.98 3g6nB1 GLU 187 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.30