============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 4 0.900 16.080 15.421 9.059 -99.200 -91.000 PHE 6 1.000 15.984 10.261 2.695 -99.200 -91.000 TYR 7 0.840 15.573 0.382 6.861 -99.200 -91.000 PHE 19 1.000 -4.863 3.159 -7.286 -99.200 -91.000 PHE 33 1.000 -7.464 8.384 -1.757 -99.200 -91.000 PHE 41 1.000 1.114 -4.899 2.015 -99.200 -91.000 PHE 42 1.000 -0.076 -2.705 -5.592 -99.200 -91.000 PHE 44 1.000 -1.947 -13.732 -1.798 -99.200 -91.000 TYR 62 0.840 -2.876 7.982 11.314 -99.200 -91.000 PHE 77 1.000 -3.876 -5.133 1.781 -99.200 -91.000 TYR 93 0.840 -6.233 -8.793 8.362 -99.200 -91.000 PHE 97 1.000 -3.666 -6.148 12.074 -99.200 -91.000 HIS 98 0.900 -4.247 3.053 10.460 -99.200 -91.000 PHE 101 1.000 -3.738 -0.137 7.566 -99.200 -91.000 PHE 118 1.000 1.082 3.162 -7.231 -99.200 -91.000 PHE 121 1.000 6.933 -8.514 -10.607 -99.200 -91.000 TYR 122 0.840 -2.536 -8.840 -10.222 -99.200 -91.000 TYR 127 0.840 -5.906 -21.793 -15.988 -99.200 -91.000 TYR 133 0.840 -6.261 -20.053 -7.291 -99.200 -91.000 HIS 137 0.900 1.652 -10.538 -3.322 -99.200 -91.000 PHE 142 1.000 4.923 -0.189 -5.280 -99.200 -91.000 TYR 153 0.840 10.136 2.428 3.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6vA4 GLY 1 HA2 -0.01 -0.15 0.25 -0.51 4.01 3.59 2k6vA4 GLY 1 HA3 -0.00 -0.08 0.20 -0.51 4.01 3.62 2k6vA4 ALA 2 H -0.03 -0.01 0.09 -0.55 8.40 7.91 2k6vA4 ALA 2 HA -0.06 -0.04 0.29 -0.75 4.34 3.78 2k6vA4 ALA 2 HB3 -0.10 0.03 0.23 -0.04 1.41 1.53 2k6vA4 MET 3 H -0.16 0.20 0.12 -0.55 8.47 8.08 2k6vA4 MET 3 HA -0.18 0.17 0.58 -0.75 4.52 4.34 2k6vA4 MET 3 HB2 -0.03 0.09 -0.27 -0.04 2.15 1.90 2k6vA4 MET 3 HB3 -0.04 -0.06 -0.06 -0.04 2.03 1.82 2k6vA4 MET 3 HG2 0.03 -0.00 -0.34 -0.04 2.63 2.28 2k6vA4 MET 3 HG3 0.04 0.05 -0.01 -0.04 2.56 2.60 2k6vA4 MET 3 HE3 0.09 0.01 -0.06 -0.04 2.10 2.09 2k6vA4 HIS 4 H -0.09 0.20 0.03 -0.55 8.41 8.00 2k6vA4 HIS 4 HA -0.10 0.13 0.58 -0.75 4.63 4.48 2k6vA4 HIS 4 HB2 -0.06 -0.01 0.18 -0.04 3.26 3.33 2k6vA4 HIS 4 HB3 -0.19 0.08 0.04 -0.04 3.20 3.08 2k6vA4 HIS 4 HD2 0.01 -0.02 0.04 -0.04 6.97 6.96 2k6vA4 HIS 4 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.64 2k6vA4 THR 5 H -0.07 0.35 0.09 -0.55 8.28 8.11 2k6vA4 THR 5 HA 0.14 0.04 0.65 -0.75 4.39 4.46 2k6vA4 THR 5 HB 0.08 0.04 0.02 -0.04 4.32 4.42 2k6vA4 THR 5 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.13 2k6vA4 PHE 6 H 0.37 0.08 0.16 -0.55 8.34 8.40 2k6vA4 PHE 6 HA 0.11 0.07 0.27 -0.75 4.62 4.31 2k6vA4 PHE 6 HB2 0.04 -0.01 0.12 -0.04 3.15 3.26 2k6vA4 PHE 6 HB3 0.04 -0.01 0.08 -0.04 3.06 3.13 2k6vA4 PHE 6 HD2 0.04 -0.09 0.08 -0.04 7.28 7.27 2k6vA4 PHE 6 HE2 0.04 0.04 0.04 -0.04 7.38 7.46 2k6vA4 PHE 6 HZ 0.03 0.03 0.02 -0.04 7.32 7.36 2k6vA4 TYR 7 H 0.31 -0.03 0.18 -0.55 8.29 8.20 2k6vA4 TYR 7 HA 0.12 0.17 0.71 -0.75 4.56 4.81 2k6vA4 TYR 7 HB2 0.09 0.07 -0.10 -0.04 3.06 3.08 2k6vA4 TYR 7 HB3 0.22 -0.02 -0.05 -0.04 2.98 3.09 2k6vA4 TYR 7 HD2 0.11 0.06 -0.01 -0.04 7.15 7.27 2k6vA4 TYR 7 HE2 0.03 0.01 0.09 -0.04 6.85 6.93 2k6vA4 GLY 8 H 0.19 -0.08 0.13 -0.55 8.43 8.12 2k6vA4 GLY 8 HA2 -0.26 0.12 0.76 -0.51 4.01 4.12 2k6vA4 GLY 8 HA3 -0.70 0.05 0.29 -0.51 4.01 3.14 2k6vA4 THR 9 H -0.26 0.64 0.28 -0.55 8.28 8.40 2k6vA4 THR 9 HA -0.08 0.09 0.63 -0.75 4.39 4.28 2k6vA4 THR 9 HB -0.08 -0.05 0.16 -0.04 4.32 4.30 2k6vA4 THR 9 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.09 2k6vA4 ARG 10 H -0.09 0.20 0.20 -0.55 8.46 8.21 2k6vA4 ARG 10 HA -0.10 0.10 0.53 -0.75 4.34 4.11 2k6vA4 ARG 10 HB2 -0.21 0.04 0.05 -0.04 1.90 1.74 2k6vA4 ARG 10 HB3 -0.19 -0.01 0.11 -0.04 1.80 1.67 2k6vA4 ARG 10 HG2 -0.24 -0.04 -0.03 -0.04 1.67 1.32 2k6vA4 ARG 10 HG3 -0.16 0.09 0.10 -0.04 1.67 1.67 2k6vA4 ARG 10 HD2 -0.45 -0.03 -0.01 -0.04 3.22 2.69 2k6vA4 ARG 10 HD3 -1.03 -0.03 0.02 -0.04 3.22 2.14 2k6vA4 LEU 11 H -0.06 0.32 0.15 -0.55 8.37 8.23 2k6vA4 LEU 11 HA -0.03 0.05 0.09 -0.75 4.35 3.70 2k6vA4 LEU 11 HB2 -0.03 0.05 -0.28 -0.04 1.64 1.35 2k6vA4 LEU 11 HB3 -0.02 0.21 -0.19 -0.04 1.64 1.60 2k6vA4 LEU 11 HG -0.01 0.01 -0.34 -0.04 1.64 1.25 2k6vA4 LEU 11 HD13 0.01 0.01 -0.32 -0.04 0.93 0.59 2k6vA4 LEU 11 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 2k6vA4 LEU 12 H -0.07 0.07 -0.25 -0.55 8.37 7.57 2k6vA4 LEU 12 HA -0.06 -0.00 0.34 -0.75 4.35 3.87 2k6vA4 LEU 12 HB2 -0.03 0.18 0.35 -0.04 1.64 2.09 2k6vA4 LEU 12 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.66 2k6vA4 LEU 12 HG -0.06 -0.02 0.03 -0.04 1.64 1.55 2k6vA4 LEU 12 HD13 -0.07 -0.00 -0.15 -0.04 0.93 0.67 2k6vA4 LEU 12 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2k6vA4 ASN 13 H -0.02 0.46 0.04 -0.55 8.53 8.46 2k6vA4 ASN 13 HA -0.02 0.11 0.64 -0.75 4.76 4.74 2k6vA4 ASN 13 HB2 -0.01 -0.08 0.08 -0.04 2.88 2.83 2k6vA4 ASN 13 HB3 -0.01 -0.00 0.17 -0.04 2.79 2.91 2k6vA4 ASN 13 HD21 -0.01 -0.07 -0.10 -0.04 7.03 6.81 2k6vA4 ASN 13 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.68 2k6vA4 PRO 14 HA -0.01 0.11 0.49 -0.51 4.44 4.52 2k6vA4 PRO 14 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 2k6vA4 PRO 14 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 2k6vA4 PRO 14 HG2 -0.00 -0.02 -0.04 -0.04 2.03 1.92 2k6vA4 PRO 14 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2k6vA4 PRO 14 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 2k6vA4 PRO 14 HD3 -0.01 0.30 0.25 -0.04 3.65 4.14 2k6vA4 LYS 15 H -0.02 0.31 0.24 -0.55 8.42 8.40 2k6vA4 LYS 15 HA -0.02 0.15 0.74 -0.75 4.32 4.44 2k6vA4 LYS 15 HB2 -0.02 0.02 0.12 -0.04 1.87 1.94 2k6vA4 LYS 15 HB3 -0.02 0.03 -0.26 -0.04 1.79 1.50 2k6vA4 LYS 15 HG2 -0.06 -0.11 0.06 -0.04 1.46 1.31 2k6vA4 LYS 15 HG3 -0.07 0.15 -0.19 -0.04 1.46 1.32 2k6vA4 LYS 15 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 2k6vA4 LYS 15 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.56 2k6vA4 LYS 15 HE2 -0.11 -0.08 0.02 -0.04 2.99 2.77 2k6vA4 LYS 15 HE3 -0.11 0.02 0.02 -0.04 2.99 2.87 2k6vA4 PRO 16 HA -0.02 0.19 0.78 -0.51 4.44 4.88 2k6vA4 PRO 16 HB2 -0.01 0.01 0.04 -0.04 2.28 2.29 2k6vA4 PRO 16 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2k6vA4 PRO 16 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 2k6vA4 PRO 16 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 2k6vA4 PRO 16 HD2 -0.01 0.09 0.26 -0.04 3.68 3.98 2k6vA4 PRO 16 HD3 -0.01 0.13 0.15 -0.04 3.65 3.87 2k6vA4 VAL 17 H -0.01 0.83 0.41 -0.55 8.24 8.92 2k6vA4 VAL 17 HA -0.00 0.06 0.61 -0.75 4.13 4.04 2k6vA4 VAL 17 HB -0.02 -0.02 -0.06 -0.04 2.12 1.99 2k6vA4 VAL 17 HG13 -0.27 0.03 -0.19 -0.04 0.97 0.51 2k6vA4 VAL 17 HG23 -0.15 -0.03 -0.29 -0.04 0.95 0.43 2k6vA4 ASP 18 H 0.11 0.30 0.18 -0.55 8.40 8.44 2k6vA4 ASP 18 HA -0.03 0.08 0.42 -0.75 4.63 4.34 2k6vA4 ASP 18 HB2 -0.01 0.16 -0.02 -0.04 2.71 2.80 2k6vA4 ASP 18 HB3 0.03 0.03 -0.00 -0.04 2.70 2.71 2k6vA4 PHE 19 H -0.13 0.11 0.26 -0.55 8.34 8.03 2k6vA4 PHE 19 HA 0.05 0.08 0.12 -0.75 4.62 4.12 2k6vA4 PHE 19 HB2 0.05 -0.01 0.07 -0.04 3.15 3.22 2k6vA4 PHE 19 HB3 0.12 0.27 0.28 -0.04 3.06 3.69 2k6vA4 PHE 19 HD2 0.13 0.08 -0.40 -0.04 7.28 7.05 2k6vA4 PHE 19 HE2 -0.09 0.05 -0.22 -0.04 7.38 7.08 2k6vA4 PHE 19 HZ -0.03 0.06 -0.20 -0.04 7.32 7.11 2k6vA4 ALA 20 H 0.24 0.25 0.17 -0.55 8.40 8.52 2k6vA4 ALA 20 HA 0.13 0.23 0.82 -0.75 4.34 4.76 2k6vA4 ALA 20 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 2k6vA4 LEU 21 H 0.16 0.78 0.30 -0.55 8.37 9.06 2k6vA4 LEU 21 HA 0.03 0.06 0.67 -0.75 4.35 4.35 2k6vA4 LEU 21 HB2 0.25 0.02 -0.15 -0.04 1.64 1.71 2k6vA4 LEU 21 HB3 0.06 0.09 -0.17 -0.04 1.64 1.58 2k6vA4 LEU 21 HG -0.21 0.06 -0.13 -0.04 1.64 1.31 2k6vA4 LEU 21 HD13 -0.12 0.03 -0.11 -0.04 0.93 0.68 2k6vA4 LEU 21 HD23 -0.26 0.02 -0.20 -0.04 0.89 0.41 2k6vA4 GLU 22 H -0.02 0.14 0.08 -0.55 8.60 8.26 2k6vA4 GLU 22 HA 0.01 0.13 0.92 -0.75 4.29 4.60 2k6vA4 GLU 22 HB2 -0.02 -0.04 0.19 -0.04 2.09 2.18 2k6vA4 GLU 22 HB3 -0.01 0.09 0.10 -0.04 1.99 2.12 2k6vA4 GLU 22 HG2 -0.00 0.09 0.04 -0.04 2.34 2.43 2k6vA4 GLU 22 HG3 0.00 -0.03 -0.11 -0.04 2.34 2.17 2k6vA4 GLY 23 H 0.01 0.40 0.34 -0.55 8.43 8.63 2k6vA4 GLY 23 HA2 0.00 0.17 0.70 -0.51 4.01 4.37 2k6vA4 GLY 23 HA3 0.03 0.10 0.40 -0.51 4.01 4.03 2k6vA4 PRO 24 HA 0.01 0.05 0.26 -0.51 4.44 4.25 2k6vA4 PRO 24 HB2 0.01 0.07 0.19 -0.04 2.28 2.51 2k6vA4 PRO 24 HB3 0.01 -0.12 -0.01 -0.04 2.02 1.85 2k6vA4 PRO 24 HG2 0.02 0.09 -0.00 -0.04 2.03 2.10 2k6vA4 PRO 24 HG3 0.02 0.03 0.02 -0.04 2.03 2.07 2k6vA4 PRO 24 HD2 0.02 0.18 0.19 -0.04 3.68 4.02 2k6vA4 PRO 24 HD3 0.01 0.15 0.16 -0.04 3.65 3.92 2k6vA4 GLN 25 H 0.01 0.36 -0.26 -0.55 8.47 8.04 2k6vA4 GLN 25 HA 0.01 0.08 0.50 -0.75 4.36 4.20 2k6vA4 GLN 25 HB2 0.02 0.09 -0.19 -0.04 2.15 2.03 2k6vA4 GLN 25 HB3 0.02 -0.01 -0.10 -0.04 2.02 1.90 2k6vA4 GLN 25 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.31 2k6vA4 GLN 25 HG3 0.01 -0.00 0.12 -0.04 2.39 2.47 2k6vA4 GLN 25 HE21 0.02 0.03 -0.00 -0.04 6.97 6.97 2k6vA4 GLN 25 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 2k6vA4 GLY 26 H 0.02 0.17 0.17 -0.55 8.43 8.25 2k6vA4 GLY 26 HA2 0.01 0.03 0.40 -0.51 4.01 3.94 2k6vA4 GLY 26 HA3 0.01 0.13 0.41 -0.51 4.01 4.05 2k6vA4 PRO 27 HA 0.02 0.11 0.82 -0.51 4.44 4.88 2k6vA4 PRO 27 HB2 0.00 0.02 -0.01 -0.04 2.28 2.26 2k6vA4 PRO 27 HB3 0.01 -0.03 0.12 -0.04 2.02 2.07 2k6vA4 PRO 27 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 2k6vA4 PRO 27 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 2k6vA4 PRO 27 HD2 0.00 0.14 0.27 -0.04 3.68 4.05 2k6vA4 PRO 27 HD3 0.00 0.10 0.20 -0.04 3.65 3.91 2k6vA4 VAL 28 H 0.04 0.71 0.33 -0.55 8.24 8.77 2k6vA4 VAL 28 HA -0.03 0.15 0.80 -0.75 4.13 4.29 2k6vA4 VAL 28 HB 0.11 -0.06 -0.11 -0.04 2.12 2.01 2k6vA4 VAL 28 HG13 0.13 0.01 -0.22 -0.04 0.97 0.84 2k6vA4 VAL 28 HG23 0.07 0.04 -0.26 -0.04 0.95 0.75 2k6vA4 ARG 29 H -0.18 0.22 0.13 -0.55 8.46 8.08 2k6vA4 ARG 29 HA -0.14 0.29 1.06 -0.75 4.34 4.80 2k6vA4 ARG 29 HB2 -0.18 0.03 0.02 -0.04 1.90 1.73 2k6vA4 ARG 29 HB3 -0.19 -0.19 0.15 -0.04 1.80 1.53 2k6vA4 ARG 29 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.62 2k6vA4 ARG 29 HG3 -0.06 0.03 -0.07 -0.04 1.67 1.52 2k6vA4 ARG 29 HD2 -0.05 0.01 -0.07 -0.04 3.22 3.07 2k6vA4 ARG 29 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2k6vA4 LEU 30 H -0.63 0.36 0.24 -0.55 8.37 7.79 2k6vA4 LEU 30 HA -0.26 0.16 0.52 -0.75 4.35 4.02 2k6vA4 LEU 30 HB2 -1.39 0.05 -0.05 -0.04 1.64 0.21 2k6vA4 LEU 30 HB3 -0.41 -0.17 0.09 -0.04 1.64 1.10 2k6vA4 LEU 30 HG -0.01 0.06 -0.14 -0.04 1.64 1.51 2k6vA4 LEU 30 HD13 0.20 0.00 -0.08 -0.04 0.93 1.01 2k6vA4 LEU 30 HD23 0.31 0.01 -0.32 -0.04 0.89 0.85 2k6vA4 SER 31 H -0.22 0.04 -0.03 -0.55 8.46 7.70 2k6vA4 SER 31 HA -0.11 0.15 0.43 -0.75 4.49 4.21 2k6vA4 SER 31 HB2 -0.08 0.08 0.14 -0.04 3.95 4.04 2k6vA4 SER 31 HB3 -0.10 -0.04 0.12 -0.04 3.93 3.86 2k6vA4 GLN 32 H -0.54 0.29 -0.88 -0.55 8.47 6.79 2k6vA4 GLN 32 HA -0.28 0.12 0.67 -0.75 4.36 4.12 2k6vA4 GLN 32 HB2 -1.64 0.16 0.02 -0.04 2.15 0.65 2k6vA4 GLN 32 HB3 -0.59 0.01 0.07 -0.04 2.02 1.46 2k6vA4 GLN 32 HG2 -0.36 -0.15 0.02 -0.04 2.40 1.87 2k6vA4 GLN 32 HG3 -0.32 -0.04 0.07 -0.04 2.39 2.06 2k6vA4 GLN 32 HE21 -0.11 0.02 0.02 -0.04 6.97 6.85 2k6vA4 GLN 32 HE22 -0.08 0.00 0.01 -0.04 7.69 7.57 2k6vA4 PHE 33 H -0.26 0.45 -0.18 -0.55 8.34 7.79 2k6vA4 PHE 33 HA 0.01 0.20 0.66 -0.75 4.62 4.73 2k6vA4 PHE 33 HB2 -0.00 0.05 0.00 -0.04 3.15 3.16 2k6vA4 PHE 33 HB3 0.03 0.01 0.05 -0.04 3.06 3.10 2k6vA4 PHE 33 HD2 -0.01 0.05 -0.17 -0.04 7.28 7.11 2k6vA4 PHE 33 HE2 0.01 -0.02 -0.18 -0.04 7.38 7.14 2k6vA4 PHE 33 HZ 0.02 -0.04 -0.15 -0.04 7.32 7.11 2k6vA4 GLN 34 H 0.01 0.22 -0.31 -0.55 8.47 7.84 2k6vA4 GLN 34 HA 0.06 0.03 0.25 -0.75 4.36 3.94 2k6vA4 GLN 34 HB2 -0.01 -0.00 0.13 -0.04 2.15 2.22 2k6vA4 GLN 34 HB3 0.01 0.11 0.13 -0.04 2.02 2.22 2k6vA4 GLN 34 HG2 0.02 0.03 -0.21 -0.04 2.40 2.20 2k6vA4 GLN 34 HG3 -0.04 -0.12 -0.01 -0.04 2.39 2.18 2k6vA4 GLN 34 HE21 0.01 0.53 0.28 -0.04 6.97 7.74 2k6vA4 GLN 34 HE22 -0.00 -0.10 0.09 -0.04 7.69 7.63 2k6vA4 ASP 35 H 0.08 0.40 0.21 -0.55 8.40 8.54 2k6vA4 ASP 35 HA 0.04 0.03 0.41 -0.75 4.63 4.36 2k6vA4 ASP 35 HB2 0.04 0.11 0.18 -0.04 2.71 2.99 2k6vA4 ASP 35 HB3 0.07 -0.08 -0.31 -0.04 2.70 2.34 2k6vA4 LYS 36 H 0.10 0.18 0.05 -0.55 8.42 8.20 2k6vA4 LYS 36 HA 0.06 0.12 0.27 -0.75 4.32 4.01 2k6vA4 LYS 36 HB2 0.12 -0.01 0.06 -0.04 1.87 1.99 2k6vA4 LYS 36 HB3 0.05 0.24 0.06 -0.04 1.79 2.10 2k6vA4 LYS 36 HG2 0.11 -0.14 -0.04 -0.04 1.46 1.35 2k6vA4 LYS 36 HG3 0.10 -0.01 -0.05 -0.04 1.46 1.46 2k6vA4 LYS 36 HD2 0.05 0.09 -0.11 -0.04 1.69 1.68 2k6vA4 LYS 36 HD3 0.06 -0.06 -0.01 -0.04 1.68 1.62 2k6vA4 LYS 36 HE2 0.08 -0.10 -0.05 -0.04 2.99 2.88 2k6vA4 LYS 36 HE3 0.06 0.00 -0.06 -0.04 2.99 2.96 2k6vA4 VAL 37 H 0.06 0.90 0.39 -0.55 8.24 9.04 2k6vA4 VAL 37 HA 0.08 0.21 1.01 -0.75 4.13 4.68 2k6vA4 VAL 37 HB 0.06 0.00 0.02 -0.04 2.12 2.16 2k6vA4 VAL 37 HG13 0.08 -0.03 -0.13 -0.04 0.97 0.85 2k6vA4 VAL 37 HG23 0.05 0.02 0.01 -0.04 0.95 0.98 2k6vA4 VAL 38 H 0.12 0.80 0.35 -0.55 8.24 8.96 2k6vA4 VAL 38 HA 0.04 0.34 1.00 -0.75 4.13 4.76 2k6vA4 VAL 38 HB 0.18 -0.07 0.04 -0.04 2.12 2.23 2k6vA4 VAL 38 HG13 0.12 -0.02 -0.17 -0.04 0.97 0.86 2k6vA4 VAL 38 HG23 0.09 0.01 -0.17 -0.04 0.95 0.85 2k6vA4 LEU 39 H 0.10 0.42 0.33 -0.55 8.37 8.67 2k6vA4 LEU 39 HA 0.24 0.26 1.00 -0.75 4.35 5.09 2k6vA4 LEU 39 HB2 0.13 0.00 0.13 -0.04 1.64 1.86 2k6vA4 LEU 39 HB3 0.18 -0.03 -0.03 -0.04 1.64 1.72 2k6vA4 LEU 39 HG 0.14 0.03 -0.25 -0.04 1.64 1.52 2k6vA4 LEU 39 HD13 0.08 0.00 -0.13 -0.04 0.93 0.84 2k6vA4 LEU 39 HD23 0.19 0.01 -0.10 -0.04 0.89 0.95 2k6vA4 LEU 40 H 0.35 0.67 0.35 -0.55 8.37 9.20 2k6vA4 LEU 40 HA 0.09 0.34 0.98 -0.75 4.35 5.00 2k6vA4 LEU 40 HB2 0.37 0.05 0.07 -0.04 1.64 2.08 2k6vA4 LEU 40 HB3 0.16 -0.03 -0.06 -0.04 1.64 1.68 2k6vA4 LEU 40 HG -0.96 -0.02 -0.10 -0.04 1.64 0.53 2k6vA4 LEU 40 HD13 -0.65 0.03 -0.03 -0.04 0.93 0.24 2k6vA4 LEU 40 HD23 0.25 0.01 -0.18 -0.04 0.89 0.93 2k6vA4 PHE 41 H 0.04 0.43 0.34 -0.55 8.34 8.60 2k6vA4 PHE 41 HA 0.32 0.28 0.83 -0.75 4.62 5.30 2k6vA4 PHE 41 HB2 0.17 0.02 -0.14 -0.04 3.15 3.16 2k6vA4 PHE 41 HB3 0.22 -0.01 -0.05 -0.04 3.06 3.18 2k6vA4 PHE 41 HD2 0.02 0.08 -0.18 -0.04 7.28 7.15 2k6vA4 PHE 41 HE2 -0.10 0.02 -0.15 -0.04 7.38 7.10 2k6vA4 PHE 41 HZ 0.08 -0.13 -0.36 -0.04 7.32 6.86 2k6vA4 PHE 42 H 0.49 0.45 0.12 -0.55 8.34 8.85 2k6vA4 PHE 42 HA -0.46 0.38 0.93 -0.75 4.62 4.72 2k6vA4 PHE 42 HB2 0.08 0.08 0.24 -0.04 3.15 3.52 2k6vA4 PHE 42 HB3 -0.18 -0.06 0.03 -0.04 3.06 2.81 2k6vA4 PHE 42 HD2 0.00 0.08 -0.12 -0.04 7.28 7.21 2k6vA4 PHE 42 HE2 -0.46 -0.00 -0.17 -0.04 7.38 6.70 2k6vA4 PHE 42 HZ -0.74 0.04 -0.24 -0.04 7.32 6.34 2k6vA4 GLY 43 H -0.73 0.58 0.24 -0.55 8.43 7.97 2k6vA4 GLY 43 HA2 -0.44 0.07 0.59 -0.51 4.01 3.71 2k6vA4 GLY 43 HA3 -0.22 0.04 0.10 -0.51 4.01 3.42 2k6vA4 PHE 44 H 0.02 0.06 -0.04 -0.55 8.34 7.83 2k6vA4 PHE 44 HA -0.18 0.08 0.73 -0.75 4.62 4.51 2k6vA4 PHE 44 HB2 -0.03 -0.18 0.22 -0.04 3.15 3.12 2k6vA4 PHE 44 HB3 -0.07 0.02 0.19 -0.04 3.06 3.16 2k6vA4 PHE 44 HD2 -0.00 -0.03 0.04 -0.04 7.28 7.25 2k6vA4 PHE 44 HE2 0.13 0.03 -0.08 -0.04 7.38 7.43 2k6vA4 PHE 44 HZ 0.13 0.04 -0.16 -0.04 7.32 7.29 2k6vA4 THR 45 H 0.11 0.06 0.09 -0.55 8.28 7.99 2k6vA4 THR 45 HA 0.15 0.19 -0.09 -0.75 4.39 3.88 2k6vA4 THR 45 HB -0.65 0.06 0.03 -0.04 4.32 3.73 2k6vA4 THR 45 HG23 0.10 0.04 -0.10 -0.04 1.22 1.22 2k6vA4 ARG 46 H 0.08 -0.15 0.14 -0.55 8.46 7.98 2k6vA4 ARG 46 HA -0.05 0.25 0.74 -0.75 4.34 4.53 2k6vA4 ARG 46 HB2 -0.08 -0.08 0.16 -0.04 1.90 1.86 2k6vA4 ARG 46 HB3 -0.05 0.13 0.04 -0.04 1.80 1.87 2k6vA4 ARG 46 HG2 -0.11 -0.17 -0.02 -0.04 1.67 1.34 2k6vA4 ARG 46 HG3 -0.11 0.07 -0.01 -0.04 1.67 1.58 2k6vA4 ARG 46 HD2 -0.14 0.06 -0.06 -0.04 3.22 3.03 2k6vA4 ARG 46 HD3 -0.28 0.11 -0.42 -0.04 3.22 2.58 2k6vA4 CYS 47 H 0.15 -0.03 0.12 -0.55 8.50 8.20 2k6vA4 CYS 47 HA 0.33 0.07 0.30 -0.75 4.58 4.53 2k6vA4 CYS 47 HB2 0.24 0.05 -0.46 -0.04 2.97 2.75 2k6vA4 CYS 47 HB3 0.20 -0.20 0.18 -0.04 2.97 3.11 2k6vA4 PRO 48 HA 0.03 0.18 0.69 -0.51 4.44 4.83 2k6vA4 PRO 48 HB2 0.04 0.06 0.04 -0.04 2.28 2.39 2k6vA4 PRO 48 HB3 0.05 0.07 0.15 -0.04 2.02 2.24 2k6vA4 PRO 48 HG2 0.08 -0.13 0.19 -0.04 2.03 2.12 2k6vA4 PRO 48 HG3 0.07 0.11 0.13 -0.04 2.03 2.29 2k6vA4 PRO 48 HD2 0.18 0.06 0.28 -0.04 3.68 4.15 2k6vA4 PRO 48 HD3 0.14 0.18 0.12 -0.04 3.65 4.05 2k6vA4 ASP 49 H 0.09 -0.03 0.01 -0.55 8.40 7.92 2k6vA4 ASP 49 HA 0.06 0.20 0.29 -0.75 4.63 4.42 2k6vA4 ASP 49 HB2 0.04 0.23 0.02 -0.04 2.71 2.96 2k6vA4 ASP 49 HB3 0.04 -0.06 -0.03 -0.04 2.70 2.60 2k6vA4 VAL 50 H 0.07 0.14 0.14 -0.55 8.24 8.05 2k6vA4 VAL 50 HA 0.02 -0.00 0.31 -0.75 4.13 3.70 2k6vA4 VAL 50 HB 0.16 -0.09 0.18 -0.04 2.12 2.33 2k6vA4 VAL 50 HG13 0.26 0.03 -0.03 -0.04 0.97 1.19 2k6vA4 VAL 50 HG23 0.05 0.01 0.08 -0.04 0.95 1.05 2k6vA4 CYS 51 H 0.12 0.23 -0.65 -0.55 8.50 7.66 2k6vA4 CYS 51 HA 0.20 0.09 0.73 -0.75 4.58 4.85 2k6vA4 CYS 51 HB2 0.09 0.19 -0.39 -0.04 2.97 2.82 2k6vA4 CYS 51 HB3 0.03 0.13 -0.25 -0.04 2.97 2.84 2k6vA4 PRO 52 HA -0.45 0.09 0.35 -0.51 4.44 3.93 2k6vA4 PRO 52 HB2 0.16 -0.00 0.03 -0.04 2.28 2.43 2k6vA4 PRO 52 HB3 0.31 0.06 0.10 -0.04 2.02 2.44 2k6vA4 PRO 52 HG2 0.08 -0.03 0.20 -0.04 2.03 2.24 2k6vA4 PRO 52 HG3 0.14 0.04 0.11 -0.04 2.03 2.27 2k6vA4 PRO 52 HD2 0.07 0.07 0.17 -0.04 3.68 3.95 2k6vA4 PRO 52 HD3 0.11 0.23 0.17 -0.04 3.65 4.12 2k6vA4 THR 53 H 0.02 0.50 -0.12 -0.55 8.28 8.13 2k6vA4 THR 53 HA 0.03 0.08 0.32 -0.75 4.39 4.07 2k6vA4 THR 53 HB 0.01 -0.09 -0.26 -0.04 4.32 3.93 2k6vA4 THR 53 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.01 2k6vA4 THR 54 H -0.09 0.17 -0.25 -0.55 8.28 7.55 2k6vA4 THR 54 HA -0.15 0.02 0.28 -0.75 4.39 3.78 2k6vA4 THR 54 HB -0.59 0.25 0.12 -0.04 4.32 4.06 2k6vA4 THR 54 HG23 -0.40 -0.03 -0.03 -0.04 1.22 0.72 2k6vA4 LEU 55 H -0.23 0.64 -0.22 -0.55 8.37 8.02 2k6vA4 LEU 55 HA 0.00 -0.02 0.45 -0.75 4.35 4.03 2k6vA4 LEU 55 HB2 -0.67 0.14 0.02 -0.04 1.64 1.10 2k6vA4 LEU 55 HB3 -0.61 -0.02 -0.04 -0.04 1.64 0.94 2k6vA4 LEU 55 HG -0.35 0.02 -0.01 -0.04 1.64 1.25 2k6vA4 LEU 55 HD13 -0.80 -0.02 -0.20 -0.04 0.93 -0.13 2k6vA4 LEU 55 HD23 -1.00 -0.02 -0.09 -0.04 0.89 -0.26 2k6vA4 LEU 56 H -0.04 0.45 -0.31 -0.55 8.37 7.93 2k6vA4 LEU 56 HA 0.23 0.07 0.55 -0.75 4.35 4.44 2k6vA4 LEU 56 HB2 0.35 0.08 0.12 -0.04 1.64 2.16 2k6vA4 LEU 56 HB3 0.09 0.05 0.17 -0.04 1.64 1.92 2k6vA4 LEU 56 HG 0.10 -0.00 0.07 -0.04 1.64 1.77 2k6vA4 LEU 56 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 2k6vA4 LEU 56 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 2k6vA4 ALA 57 H -0.03 0.56 -0.04 -0.55 8.40 8.35 2k6vA4 ALA 57 HA -0.04 -0.01 0.51 -0.75 4.34 4.04 2k6vA4 ALA 57 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 2k6vA4 LEU 58 H -0.05 0.70 -0.08 -0.55 8.37 8.39 2k6vA4 LEU 58 HA -0.06 -0.01 0.34 -0.75 4.35 3.87 2k6vA4 LEU 58 HB2 0.16 0.08 0.14 -0.04 1.64 1.97 2k6vA4 LEU 58 HB3 0.06 -0.03 -0.07 -0.04 1.64 1.56 2k6vA4 LEU 58 HG -0.10 0.05 -0.01 -0.04 1.64 1.53 2k6vA4 LEU 58 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.62 2k6vA4 LEU 58 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 2k6vA4 LYS 59 H -0.02 0.60 -0.24 -0.55 8.42 8.21 2k6vA4 LYS 59 HA -0.72 -0.01 0.43 -0.75 4.32 3.27 2k6vA4 LYS 59 HB2 -0.70 -0.07 0.01 -0.04 1.87 1.07 2k6vA4 LYS 59 HB3 -0.30 0.04 0.01 -0.04 1.79 1.50 2k6vA4 LYS 59 HG2 0.22 0.02 -0.11 -0.04 1.46 1.56 2k6vA4 LYS 59 HG3 0.08 0.07 0.15 -0.04 1.46 1.72 2k6vA4 LYS 59 HD2 -0.03 -0.02 -0.34 -0.04 1.69 1.26 2k6vA4 LYS 59 HD3 -0.03 -0.06 -0.09 -0.04 1.68 1.46 2k6vA4 LYS 59 HE2 0.05 0.33 0.09 -0.04 2.99 3.42 2k6vA4 LYS 59 HE3 0.04 -0.08 0.03 -0.04 2.99 2.94 2k6vA4 ARG 60 H -0.06 0.58 -0.18 -0.55 8.46 8.26 2k6vA4 ARG 60 HA -0.04 0.01 0.49 -0.75 4.34 4.05 2k6vA4 ARG 60 HB2 -0.04 0.08 0.16 -0.04 1.90 2.06 2k6vA4 ARG 60 HB3 -0.04 -0.09 -0.00 -0.04 1.80 1.63 2k6vA4 ARG 60 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.63 2k6vA4 ARG 60 HG3 -0.01 0.13 0.02 -0.04 1.67 1.77 2k6vA4 ARG 60 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 2k6vA4 ARG 60 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2k6vA4 ALA 61 H -0.07 0.54 -0.32 -0.55 8.40 8.01 2k6vA4 ALA 61 HA -0.05 -0.01 0.44 -0.75 4.34 3.96 2k6vA4 ALA 61 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 2k6vA4 TYR 62 H -0.02 0.38 -0.13 -0.55 8.29 7.98 2k6vA4 TYR 62 HA -0.07 0.02 0.34 -0.75 4.56 4.10 2k6vA4 TYR 62 HB2 -0.20 0.00 0.07 -0.04 3.06 2.88 2k6vA4 TYR 62 HB3 -0.31 0.14 0.15 -0.04 2.98 2.91 2k6vA4 TYR 62 HD2 0.00 0.01 -0.17 -0.04 7.15 6.95 2k6vA4 TYR 62 HE2 0.01 0.15 0.03 -0.04 6.85 7.00 2k6vA4 GLU 63 H 0.04 0.49 -0.18 -0.55 8.60 8.40 2k6vA4 GLU 63 HA 0.05 0.02 0.44 -0.75 4.29 4.04 2k6vA4 GLU 63 HB2 -0.00 0.07 0.12 -0.04 2.09 2.23 2k6vA4 GLU 63 HB3 0.01 -0.07 0.08 -0.04 1.99 1.96 2k6vA4 GLU 63 HG2 0.08 -0.05 0.03 -0.04 2.34 2.36 2k6vA4 GLU 63 HG3 0.06 0.13 0.04 -0.04 2.34 2.53 2k6vA4 LYS 64 H -0.05 0.32 -0.51 -0.55 8.42 7.64 2k6vA4 LYS 64 HA -0.04 0.04 0.70 -0.75 4.32 4.26 2k6vA4 LYS 64 HB2 -0.04 0.04 0.03 -0.04 1.87 1.86 2k6vA4 LYS 64 HB3 -0.05 0.07 0.08 -0.04 1.79 1.85 2k6vA4 LYS 64 HG2 -0.04 -0.11 -0.03 -0.04 1.46 1.24 2k6vA4 LYS 64 HG3 -0.04 -0.01 0.08 -0.04 1.46 1.44 2k6vA4 LYS 64 HD2 -0.03 0.07 0.06 -0.04 1.69 1.74 2k6vA4 LYS 64 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 2k6vA4 LYS 64 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 2k6vA4 LYS 64 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 2k6vA4 LEU 65 H -0.12 0.28 -0.16 -0.55 8.37 7.83 2k6vA4 LEU 65 HA -0.08 0.04 0.56 -0.75 4.35 4.11 2k6vA4 LEU 65 HB2 -0.24 0.10 0.18 -0.04 1.64 1.64 2k6vA4 LEU 65 HB3 -0.18 -0.11 -0.08 -0.04 1.64 1.23 2k6vA4 LEU 65 HG -0.07 0.04 -0.11 -0.04 1.64 1.47 2k6vA4 LEU 65 HD13 -0.05 -0.05 -0.33 -0.04 0.93 0.46 2k6vA4 LEU 65 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 2k6vA4 PRO 66 HA -0.07 0.17 0.22 -0.51 4.44 4.25 2k6vA4 PRO 66 HB2 -0.04 -0.12 0.07 -0.04 2.28 2.15 2k6vA4 PRO 66 HB3 -0.04 0.10 0.13 -0.04 2.02 2.17 2k6vA4 PRO 66 HG2 -0.05 -0.17 0.08 -0.04 2.03 1.85 2k6vA4 PRO 66 HG3 -0.04 0.10 0.09 -0.04 2.03 2.14 2k6vA4 PRO 66 HD2 -0.07 0.07 0.20 -0.04 3.68 3.85 2k6vA4 PRO 66 HD3 -0.05 0.26 0.27 -0.04 3.65 4.09 2k6vA4 PRO 67 HA -0.08 0.13 0.35 -0.51 4.44 4.34 2k6vA4 PRO 67 HB2 -0.02 0.03 0.04 -0.04 2.28 2.29 2k6vA4 PRO 67 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 2k6vA4 PRO 67 HG2 -0.03 -0.00 0.10 -0.04 2.03 2.06 2k6vA4 PRO 67 HG3 -0.02 0.06 0.10 -0.04 2.03 2.12 2k6vA4 PRO 67 HD2 -0.04 0.08 0.24 -0.04 3.68 3.91 2k6vA4 PRO 67 HD3 -0.05 0.21 0.19 -0.04 3.65 3.96 2k6vA4 LYS 68 H -0.04 0.06 -0.46 -0.55 8.42 7.43 2k6vA4 LYS 68 HA -0.02 0.12 0.48 -0.75 4.32 4.15 2k6vA4 LYS 68 HB2 -0.02 -0.01 0.03 -0.04 1.87 1.83 2k6vA4 LYS 68 HB3 -0.02 0.05 0.02 -0.04 1.79 1.80 2k6vA4 LYS 68 HG2 -0.02 -0.06 -0.03 -0.04 1.46 1.31 2k6vA4 LYS 68 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.42 2k6vA4 LYS 68 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.58 2k6vA4 LYS 68 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2k6vA4 LYS 68 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2k6vA4 LYS 68 HE3 -0.01 0.03 0.05 -0.04 2.99 3.02 2k6vA4 ALA 69 H -0.06 0.29 -0.19 -0.55 8.40 7.89 2k6vA4 ALA 69 HA -0.03 0.10 0.73 -0.75 4.34 4.39 2k6vA4 ALA 69 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 2k6vA4 GLN 70 H -0.14 0.51 -0.12 -0.55 8.47 8.18 2k6vA4 GLN 70 HA -0.15 0.04 0.28 -0.75 4.36 3.78 2k6vA4 GLN 70 HB2 -0.39 0.00 0.10 -0.04 2.15 1.82 2k6vA4 GLN 70 HB3 -0.73 0.10 0.06 -0.04 2.02 1.41 2k6vA4 GLN 70 HG2 -0.19 0.07 -0.07 -0.04 2.40 2.17 2k6vA4 GLN 70 HG3 -0.11 -0.01 0.02 -0.04 2.39 2.25 2k6vA4 GLN 70 HE21 -0.31 0.50 -0.00 -0.04 6.97 7.11 2k6vA4 GLN 70 HE22 -0.21 -0.07 -0.01 -0.04 7.69 7.35 2k6vA4 GLU 71 H -0.03 0.26 -0.33 -0.55 8.60 7.95 2k6vA4 GLU 71 HA 0.02 -0.01 0.34 -0.75 4.29 3.89 2k6vA4 GLU 71 HB2 0.00 0.09 -0.14 -0.04 2.09 2.01 2k6vA4 GLU 71 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 2k6vA4 GLU 71 HG2 -0.00 -0.04 0.08 -0.04 2.34 2.34 2k6vA4 GLU 71 HG3 -0.02 0.04 0.05 -0.04 2.34 2.38 2k6vA4 ARG 72 H 0.00 0.44 -0.57 -0.55 8.46 7.78 2k6vA4 ARG 72 HA 0.04 0.07 0.74 -0.75 4.34 4.43 2k6vA4 ARG 72 HB2 0.02 0.15 0.09 -0.04 1.90 2.12 2k6vA4 ARG 72 HB3 0.03 -0.10 0.18 -0.04 1.80 1.87 2k6vA4 ARG 72 HG2 0.02 -0.04 0.02 -0.04 1.67 1.64 2k6vA4 ARG 72 HG3 0.02 -0.03 -0.23 -0.04 1.67 1.39 2k6vA4 ARG 72 HD2 -0.00 0.25 0.15 -0.04 3.22 3.57 2k6vA4 ARG 72 HD3 0.01 -0.18 0.08 -0.04 3.22 3.09 2k6vA4 VAL 73 H 0.06 0.64 -0.01 -0.55 8.24 8.38 2k6vA4 VAL 73 HA 0.07 0.28 0.63 -0.75 4.13 4.36 2k6vA4 VAL 73 HB 0.10 -0.02 0.11 -0.04 2.12 2.27 2k6vA4 VAL 73 HG13 0.16 -0.03 -0.19 -0.04 0.97 0.87 2k6vA4 VAL 73 HG23 0.02 0.02 -0.17 -0.04 0.95 0.78 2k6vA4 GLN 74 H 0.03 0.58 0.40 -0.55 8.47 8.92 2k6vA4 GLN 74 HA -0.04 0.15 0.69 -0.75 4.36 4.40 2k6vA4 GLN 74 HB2 -0.07 0.07 -0.13 -0.04 2.15 1.98 2k6vA4 GLN 74 HB3 -0.20 -0.05 0.04 -0.04 2.02 1.77 2k6vA4 GLN 74 HG2 -0.29 -0.03 -0.28 -0.04 2.40 1.76 2k6vA4 GLN 74 HG3 -0.15 0.06 -0.01 -0.04 2.39 2.25 2k6vA4 GLN 74 HE21 -0.04 -0.04 -0.12 -0.04 6.97 6.73 2k6vA4 GLN 74 HE22 -0.21 0.00 -0.15 -0.04 7.69 7.30 2k6vA4 VAL 75 H -0.06 0.79 0.32 -0.55 8.24 8.74 2k6vA4 VAL 75 HA 0.08 0.08 0.98 -0.75 4.13 4.52 2k6vA4 VAL 75 HB 0.03 -0.00 0.03 -0.04 2.12 2.14 2k6vA4 VAL 75 HG13 0.34 -0.01 -0.13 -0.04 0.97 1.12 2k6vA4 VAL 75 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.67 2k6vA4 ILE 76 H 0.13 0.73 0.35 -0.55 8.25 8.91 2k6vA4 ILE 76 HA 0.10 0.16 0.87 -0.75 4.18 4.56 2k6vA4 ILE 76 HB 0.09 0.03 0.12 -0.04 1.89 2.09 2k6vA4 ILE 76 HG12 -0.16 0.04 -0.29 -0.04 1.49 1.04 2k6vA4 ILE 76 HG13 -0.08 -0.04 -0.16 -0.04 1.21 0.89 2k6vA4 ILE 76 HG23 0.15 -0.03 -0.22 -0.04 0.93 0.79 2k6vA4 ILE 76 HD13 -0.26 0.03 -0.23 -0.04 0.88 0.38 2k6vA4 PHE 77 H 0.16 0.68 0.33 -0.55 8.34 8.95 2k6vA4 PHE 77 HA -0.15 0.14 0.91 -0.75 4.62 4.77 2k6vA4 PHE 77 HB2 -0.09 -0.00 -0.04 -0.04 3.15 2.97 2k6vA4 PHE 77 HB3 -0.13 -0.01 0.16 -0.04 3.06 3.04 2k6vA4 PHE 77 HD2 -0.25 -0.00 -0.08 -0.04 7.28 6.91 2k6vA4 PHE 77 HE2 -0.79 -0.05 -0.21 -0.04 7.38 6.29 2k6vA4 PHE 77 HZ -0.31 -0.19 -0.44 -0.04 7.32 6.34 2k6vA4 VAL 78 H -0.70 0.64 0.37 -0.55 8.24 8.01 2k6vA4 VAL 78 HA -0.56 0.22 0.95 -0.75 4.13 3.99 2k6vA4 VAL 78 HB -1.37 0.01 0.12 -0.04 2.12 0.83 2k6vA4 VAL 78 HG13 -0.47 -0.01 -0.08 -0.04 0.97 0.37 2k6vA4 VAL 78 HG23 -0.67 -0.01 -0.13 -0.04 0.95 0.10 2k6vA4 SER 79 H -0.56 0.62 0.42 -0.55 8.46 8.39 2k6vA4 SER 79 HA -0.80 0.35 0.96 -0.75 4.49 4.25 2k6vA4 SER 79 HB2 -0.46 0.02 0.06 -0.04 3.95 3.53 2k6vA4 SER 79 HB3 -0.31 -0.05 0.08 -0.04 3.93 3.61 2k6vA4 VAL 80 H -0.57 0.41 0.29 -0.55 8.24 7.82 2k6vA4 VAL 80 HA -0.74 0.17 0.48 -0.75 4.13 3.28 2k6vA4 VAL 80 HB -0.64 -0.01 0.00 -0.04 2.12 1.43 2k6vA4 VAL 80 HG13 -0.59 0.05 -0.18 -0.04 0.97 0.20 2k6vA4 VAL 80 HG23 -1.25 0.00 -0.24 -0.04 0.95 -0.58 2k6vA4 ASP 81 H -0.25 0.13 -0.02 -0.55 8.40 7.71 2k6vA4 ASP 81 HA -0.06 0.25 0.72 -0.75 4.63 4.79 2k6vA4 ASP 81 HB2 0.13 0.13 -0.18 -0.04 2.71 2.75 2k6vA4 ASP 81 HB3 0.22 -0.07 0.08 -0.04 2.70 2.89 2k6vA4 PRO 82 HA -0.05 0.20 -0.04 -0.51 4.44 4.03 2k6vA4 PRO 82 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.21 2k6vA4 PRO 82 HB3 -0.07 -0.00 0.09 -0.04 2.02 2.00 2k6vA4 PRO 82 HG2 -0.02 -0.00 0.02 -0.04 2.03 1.99 2k6vA4 PRO 82 HG3 -0.03 0.21 0.09 -0.04 2.03 2.25 2k6vA4 PRO 82 HD2 -0.02 0.10 0.16 -0.04 3.68 3.89 2k6vA4 PRO 82 HD3 -0.09 0.22 -0.00 -0.04 3.65 3.74 2k6vA4 GLU 83 H 0.03 0.09 -0.33 -0.55 8.60 7.84 2k6vA4 GLU 83 HA 0.03 0.14 0.48 -0.75 4.29 4.18 2k6vA4 GLU 83 HB2 0.11 -0.04 -0.05 -0.04 2.09 2.06 2k6vA4 GLU 83 HB3 0.10 0.05 -0.00 -0.04 1.99 2.10 2k6vA4 GLU 83 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 2k6vA4 GLU 83 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.20 2k6vA4 ARG 84 H 0.07 0.11 -0.46 -0.55 8.46 7.62 2k6vA4 ARG 84 HA 0.03 0.18 0.75 -0.75 4.34 4.55 2k6vA4 ARG 84 HB2 0.14 0.04 0.09 -0.04 1.90 2.13 2k6vA4 ARG 84 HB3 0.02 -0.03 0.03 -0.04 1.80 1.77 2k6vA4 ARG 84 HG2 0.20 -0.11 -0.17 -0.04 1.67 1.55 2k6vA4 ARG 84 HG3 0.09 -0.02 -0.04 -0.04 1.67 1.66 2k6vA4 ARG 84 HD2 -0.06 -0.01 -0.09 -0.04 3.22 3.02 2k6vA4 ARG 84 HD3 -0.08 -0.00 -0.02 -0.04 3.22 3.08 2k6vA4 ASP 85 H 0.02 0.47 0.07 -0.55 8.40 8.42 2k6vA4 ASP 85 HA -0.01 0.17 0.69 -0.75 4.63 4.72 2k6vA4 ASP 85 HB2 0.01 -0.06 -0.01 -0.04 2.71 2.60 2k6vA4 ASP 85 HB3 -0.05 0.11 -0.13 -0.04 2.70 2.59 2k6vA4 PRO 86 HA -0.05 0.08 0.53 -0.51 4.44 4.49 2k6vA4 PRO 86 HB2 -0.02 -0.05 0.01 -0.04 2.28 2.19 2k6vA4 PRO 86 HB3 -0.02 0.16 0.09 -0.04 2.02 2.22 2k6vA4 PRO 86 HG2 -0.01 -0.14 -0.02 -0.04 2.03 1.82 2k6vA4 PRO 86 HG3 -0.00 0.11 -0.02 -0.04 2.03 2.08 2k6vA4 PRO 86 HD2 -0.01 0.12 0.08 -0.04 3.68 3.83 2k6vA4 PRO 86 HD3 -0.01 0.27 -0.29 -0.04 3.65 3.58 2k6vA4 PRO 87 HA -0.05 0.09 0.02 -0.51 4.44 4.00 2k6vA4 PRO 87 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 2k6vA4 PRO 87 HB3 -0.04 0.13 0.12 -0.04 2.02 2.19 2k6vA4 PRO 87 HG2 -0.01 -0.03 0.01 -0.04 2.03 1.96 2k6vA4 PRO 87 HG3 -0.02 0.12 0.00 -0.04 2.03 2.09 2k6vA4 PRO 87 HD2 -0.03 0.10 0.10 -0.04 3.68 3.81 2k6vA4 PRO 87 HD3 -0.05 0.09 -0.19 -0.04 3.65 3.46 2k6vA4 GLU 88 H -0.00 0.13 -0.18 -0.55 8.60 8.00 2k6vA4 GLU 88 HA 0.02 0.09 0.42 -0.75 4.29 4.07 2k6vA4 GLU 88 HB2 0.00 -0.05 0.02 -0.04 2.09 2.03 2k6vA4 GLU 88 HB3 0.01 0.06 -0.09 -0.04 1.99 1.93 2k6vA4 GLU 88 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 2k6vA4 GLU 88 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 2k6vA4 VAL 89 H 0.01 0.35 -0.28 -0.55 8.24 7.76 2k6vA4 VAL 89 HA 0.04 0.08 0.42 -0.75 4.13 3.92 2k6vA4 VAL 89 HB -0.00 0.05 0.07 -0.04 2.12 2.21 2k6vA4 VAL 89 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 2k6vA4 VAL 89 HG23 0.00 0.00 -0.01 -0.04 0.95 0.91 2k6vA4 ALA 90 H 0.02 0.36 -0.26 -0.55 8.40 7.97 2k6vA4 ALA 90 HA 0.19 0.04 0.42 -0.75 4.34 4.24 2k6vA4 ALA 90 HB3 0.02 0.04 -0.11 -0.04 1.41 1.31 2k6vA4 ASP 91 H 0.05 0.60 -0.09 -0.55 8.40 8.41 2k6vA4 ASP 91 HA 0.06 -0.03 0.32 -0.75 4.63 4.23 2k6vA4 ASP 91 HB2 0.03 0.17 0.22 -0.04 2.71 3.09 2k6vA4 ASP 91 HB3 0.04 0.02 0.14 -0.04 2.70 2.86 2k6vA4 ARG 92 H 0.07 0.41 -0.15 -0.55 8.46 8.23 2k6vA4 ARG 92 HA 0.06 0.07 0.50 -0.75 4.34 4.22 2k6vA4 ARG 92 HB2 0.09 0.06 0.14 -0.04 1.90 2.14 2k6vA4 ARG 92 HB3 0.08 -0.03 -0.02 -0.04 1.80 1.79 2k6vA4 ARG 92 HG2 0.04 -0.02 0.04 -0.04 1.67 1.68 2k6vA4 ARG 92 HG3 0.04 0.09 0.14 -0.04 1.67 1.90 2k6vA4 ARG 92 HD2 0.04 0.00 -0.09 -0.04 3.22 3.13 2k6vA4 ARG 92 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 2k6vA4 TYR 93 H 0.18 0.36 -0.24 -0.55 8.29 8.04 2k6vA4 TYR 93 HA 0.07 0.01 0.28 -0.75 4.56 4.16 2k6vA4 TYR 93 HB2 0.02 0.04 0.14 -0.04 3.06 3.22 2k6vA4 TYR 93 HB3 -0.01 0.05 0.19 -0.04 2.98 3.16 2k6vA4 TYR 93 HD2 -0.06 -0.02 -0.04 -0.04 7.15 7.00 2k6vA4 TYR 93 HE2 -0.06 -0.03 -0.08 -0.04 6.85 6.63 2k6vA4 ALA 94 H 0.02 0.63 -0.04 -0.55 8.40 8.46 2k6vA4 ALA 94 HA -0.60 -0.01 0.38 -0.75 4.34 3.36 2k6vA4 ALA 94 HB3 -0.34 -0.00 -0.03 -0.04 1.41 1.00 2k6vA4 LYS 95 H 0.04 0.31 -0.29 -0.55 8.42 7.93 2k6vA4 LYS 95 HA 0.12 0.25 0.33 -0.75 4.32 4.27 2k6vA4 LYS 95 HB2 0.04 0.15 0.16 -0.04 1.87 2.17 2k6vA4 LYS 95 HB3 0.02 -0.09 0.07 -0.04 1.79 1.75 2k6vA4 LYS 95 HG2 0.02 0.06 0.10 -0.04 1.46 1.59 2k6vA4 LYS 95 HG3 0.07 -0.07 0.04 -0.04 1.46 1.45 2k6vA4 LYS 95 HD2 -0.00 -0.12 0.07 -0.04 1.69 1.60 2k6vA4 LYS 95 HD3 -0.02 0.20 0.17 -0.04 1.68 1.98 2k6vA4 LYS 95 HE2 0.01 -0.09 0.06 -0.04 2.99 2.93 2k6vA4 LYS 95 HE3 0.03 -0.03 0.16 -0.04 2.99 3.10 2k6vA4 ALA 96 H 0.04 0.36 -0.40 -0.55 8.40 7.85 2k6vA4 ALA 96 HA 0.02 0.01 0.60 -0.75 4.34 4.21 2k6vA4 ALA 96 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2k6vA4 PHE 97 H 0.24 0.40 -0.14 -0.55 8.34 8.29 2k6vA4 PHE 97 HA -0.02 0.02 0.66 -0.75 4.62 4.53 2k6vA4 PHE 97 HB2 -0.05 0.18 0.15 -0.04 3.15 3.39 2k6vA4 PHE 97 HB3 0.12 -0.05 -0.08 -0.04 3.06 3.01 2k6vA4 PHE 97 HD2 -0.26 0.08 -0.08 -0.04 7.28 6.99 2k6vA4 PHE 97 HE2 -0.20 -0.02 -0.03 -0.04 7.38 7.09 2k6vA4 PHE 97 HZ 0.01 -0.09 -0.01 -0.04 7.32 7.19 2k6vA4 HIS 98 H 0.34 0.45 0.03 -0.55 8.41 8.69 2k6vA4 HIS 98 HA -0.01 0.10 0.52 -0.75 4.63 4.49 2k6vA4 HIS 98 HB2 -0.05 0.13 0.06 -0.04 3.26 3.35 2k6vA4 HIS 98 HB3 0.10 -0.05 -0.39 -0.04 3.20 2.81 2k6vA4 HIS 98 HD2 -0.35 0.09 0.00 -0.04 6.97 6.67 2k6vA4 HIS 98 HE1 -0.85 0.11 -0.40 -0.04 7.75 6.57 2k6vA4 PRO 99 HA -0.16 0.15 0.32 -0.51 4.44 4.24 2k6vA4 PRO 99 HB2 -0.17 0.03 0.03 -0.04 2.28 2.13 2k6vA4 PRO 99 HB3 -0.10 0.04 0.10 -0.04 2.02 2.02 2k6vA4 PRO 99 HG2 -0.29 0.02 0.08 -0.04 2.03 1.80 2k6vA4 PRO 99 HG3 -0.09 0.03 0.07 -0.04 2.03 2.00 2k6vA4 PRO 99 HD2 -0.08 0.10 0.20 -0.04 3.68 3.86 2k6vA4 PRO 99 HD3 -0.05 0.18 0.16 -0.04 3.65 3.90 2k6vA4 SER 100 H -1.73 0.12 -0.14 -0.55 8.46 6.17 2k6vA4 SER 100 HA -0.36 0.17 0.61 -0.75 4.49 4.16 2k6vA4 SER 100 HB2 -1.00 -0.03 0.09 -0.04 3.95 2.96 2k6vA4 SER 100 HB3 -0.55 -0.04 0.08 -0.04 3.93 3.38 2k6vA4 PHE 101 H -0.41 0.23 -0.72 -0.55 8.34 6.89 2k6vA4 PHE 101 HA -0.02 0.23 0.84 -0.75 4.62 4.91 2k6vA4 PHE 101 HB2 -0.05 0.21 -0.15 -0.04 3.15 3.12 2k6vA4 PHE 101 HB3 0.01 -0.09 -0.24 -0.04 3.06 2.70 2k6vA4 PHE 101 HD2 0.09 0.17 -0.10 -0.04 7.28 7.40 2k6vA4 PHE 101 HE2 0.03 -0.01 -0.12 -0.04 7.38 7.24 2k6vA4 PHE 101 HZ -0.11 0.05 0.05 -0.04 7.32 7.27 2k6vA4 LEU 102 H 0.18 0.62 0.31 -0.55 8.37 8.94 2k6vA4 LEU 102 HA 0.07 0.13 0.75 -0.75 4.35 4.55 2k6vA4 LEU 102 HB2 0.02 0.07 -0.07 -0.04 1.64 1.62 2k6vA4 LEU 102 HB3 0.06 -0.08 0.02 -0.04 1.64 1.60 2k6vA4 LEU 102 HG 0.12 -0.02 -0.11 -0.04 1.64 1.58 2k6vA4 LEU 102 HD13 0.07 -0.05 -0.17 -0.04 0.93 0.74 2k6vA4 LEU 102 HD23 0.05 0.02 -0.01 -0.04 0.89 0.90 2k6vA4 GLY 103 H 0.06 0.18 0.11 -0.55 8.43 8.24 2k6vA4 GLY 103 HA2 0.08 0.21 0.83 -0.51 4.01 4.61 2k6vA4 GLY 103 HA3 0.06 -0.07 0.08 -0.51 4.01 3.57 2k6vA4 LEU 104 H -0.12 0.79 0.33 -0.55 8.37 8.83 2k6vA4 LEU 104 HA -0.05 0.23 1.06 -0.75 4.35 4.83 2k6vA4 LEU 104 HB2 -0.17 0.02 0.05 -0.04 1.64 1.50 2k6vA4 LEU 104 HB3 -0.08 -0.07 -0.00 -0.04 1.64 1.45 2k6vA4 LEU 104 HG 0.04 -0.00 -0.36 -0.04 1.64 1.27 2k6vA4 LEU 104 HD13 0.19 -0.01 -0.24 -0.04 0.93 0.82 2k6vA4 LEU 104 HD23 0.07 0.01 -0.31 -0.04 0.89 0.62 2k6vA4 SER 105 H -0.09 0.59 0.36 -0.55 8.46 8.78 2k6vA4 SER 105 HA -0.20 0.10 0.30 -0.75 4.49 3.94 2k6vA4 SER 105 HB2 -0.22 0.12 0.10 -0.04 3.95 3.90 2k6vA4 SER 105 HB3 -0.11 -0.20 -0.18 -0.04 3.93 3.41 2k6vA4 GLY 106 H -0.11 0.28 0.12 -0.55 8.43 8.17 2k6vA4 GLY 106 HA2 -0.04 0.07 0.40 -0.51 4.01 3.93 2k6vA4 GLY 106 HA3 -0.04 -0.00 0.50 -0.51 4.01 3.95 2k6vA4 SER 107 H -0.02 0.13 0.14 -0.55 8.46 8.16 2k6vA4 SER 107 HA -0.01 0.15 0.40 -0.75 4.49 4.27 2k6vA4 SER 107 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 2k6vA4 SER 107 HB3 -0.00 0.04 0.07 -0.04 3.93 3.99 2k6vA4 PRO 108 HA 0.04 0.15 0.26 -0.51 4.44 4.38 2k6vA4 PRO 108 HB2 0.03 0.07 0.09 -0.04 2.28 2.43 2k6vA4 PRO 108 HB3 0.03 0.07 0.16 -0.04 2.02 2.24 2k6vA4 PRO 108 HG2 -0.00 -0.06 0.17 -0.04 2.03 2.10 2k6vA4 PRO 108 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 2k6vA4 PRO 108 HD2 -0.01 0.08 0.24 -0.04 3.68 3.96 2k6vA4 PRO 108 HD3 -0.01 0.20 0.26 -0.04 3.65 4.06 2k6vA4 GLU 109 H 0.01 0.17 0.04 -0.55 8.60 8.28 2k6vA4 GLU 109 HA 0.02 0.10 0.38 -0.75 4.29 4.03 2k6vA4 GLU 109 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 2k6vA4 GLU 109 HB3 0.01 0.06 0.09 -0.04 1.99 2.10 2k6vA4 GLU 109 HG2 -0.00 -0.03 0.08 -0.04 2.34 2.35 2k6vA4 GLU 109 HG3 -0.00 0.07 0.04 -0.04 2.34 2.40 2k6vA4 ALA 110 H 0.01 0.18 -0.47 -0.55 8.40 7.57 2k6vA4 ALA 110 HA 0.03 0.07 0.58 -0.75 4.34 4.27 2k6vA4 ALA 110 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 2k6vA4 VAL 111 H -0.01 0.57 -0.01 -0.55 8.24 8.24 2k6vA4 VAL 111 HA -0.11 0.01 0.43 -0.75 4.13 3.70 2k6vA4 VAL 111 HB 0.02 0.12 0.10 -0.04 2.12 2.31 2k6vA4 VAL 111 HG13 -0.30 0.00 -0.01 -0.04 0.97 0.62 2k6vA4 VAL 111 HG23 -0.14 -0.01 -0.08 -0.04 0.95 0.68 2k6vA4 ARG 112 H 0.09 0.36 -0.36 -0.55 8.46 8.00 2k6vA4 ARG 112 HA 0.17 0.03 0.39 -0.75 4.34 4.17 2k6vA4 ARG 112 HB2 0.06 0.07 0.08 -0.04 1.90 2.07 2k6vA4 ARG 112 HB3 0.02 0.09 0.14 -0.04 1.80 2.00 2k6vA4 ARG 112 HG2 -0.06 -0.04 0.02 -0.04 1.67 1.55 2k6vA4 ARG 112 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.63 2k6vA4 ARG 112 HD2 -0.37 0.00 0.03 -0.04 3.22 2.84 2k6vA4 ARG 112 HD3 -0.29 -0.03 0.01 -0.04 3.22 2.87 2k6vA4 GLU 113 H 0.04 0.53 0.02 -0.55 8.60 8.65 2k6vA4 GLU 113 HA 0.06 0.01 0.45 -0.75 4.29 4.06 2k6vA4 GLU 113 HB2 0.07 0.23 0.33 -0.04 2.09 2.68 2k6vA4 GLU 113 HB3 0.12 -0.09 0.10 -0.04 1.99 2.08 2k6vA4 GLU 113 HG2 0.04 0.06 0.13 -0.04 2.34 2.52 2k6vA4 GLU 113 HG3 0.05 -0.05 0.09 -0.04 2.34 2.40 2k6vA4 ALA 114 H -0.01 0.39 -0.09 -0.55 8.40 8.14 2k6vA4 ALA 114 HA 0.09 0.06 0.39 -0.75 4.34 4.13 2k6vA4 ALA 114 HB3 -0.69 0.03 0.04 -0.04 1.41 0.74 2k6vA4 ALA 115 H 0.05 0.46 -0.16 -0.55 8.40 8.20 2k6vA4 ALA 115 HA -0.35 -0.04 0.36 -0.75 4.34 3.56 2k6vA4 ALA 115 HB3 0.11 0.03 0.05 -0.04 1.41 1.55 2k6vA4 GLN 116 H 0.03 0.67 0.03 -0.55 8.47 8.65 2k6vA4 GLN 116 HA 0.02 0.03 0.45 -0.75 4.36 4.11 2k6vA4 GLN 116 HB2 0.04 0.11 0.21 -0.04 2.15 2.47 2k6vA4 GLN 116 HB3 0.03 -0.05 0.02 -0.04 2.02 1.98 2k6vA4 GLN 116 HG2 -0.01 0.08 0.13 -0.04 2.40 2.56 2k6vA4 GLN 116 HG3 0.00 -0.09 0.02 -0.04 2.39 2.29 2k6vA4 GLN 116 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2k6vA4 GLN 116 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 2k6vA4 THR 117 H 0.11 0.46 -0.21 -0.55 8.28 8.09 2k6vA4 THR 117 HA 0.06 0.02 0.32 -0.75 4.39 4.04 2k6vA4 THR 117 HB 0.34 0.09 0.20 -0.04 4.32 4.91 2k6vA4 THR 117 HG23 0.09 -0.03 0.07 -0.04 1.22 1.31 2k6vA4 PHE 118 H 0.31 0.44 -0.02 -0.55 8.34 8.52 2k6vA4 PHE 118 HA -0.13 0.07 0.57 -0.75 4.62 4.38 2k6vA4 PHE 118 HB2 -0.44 0.11 0.12 -0.04 3.15 2.89 2k6vA4 PHE 118 HB3 -1.28 -0.07 -0.00 -0.04 3.06 1.67 2k6vA4 PHE 118 HD2 -0.35 0.04 -0.02 -0.04 7.28 6.91 2k6vA4 PHE 118 HE2 0.30 -0.02 -0.17 -0.04 7.38 7.45 2k6vA4 PHE 118 HZ 0.25 -0.03 -0.19 -0.04 7.32 7.31 2k6vA4 GLY 119 H 0.02 0.29 -0.41 -0.55 8.43 7.79 2k6vA4 GLY 119 HA2 0.08 0.06 0.27 -0.51 4.01 3.91 2k6vA4 GLY 119 HA3 0.12 0.07 0.70 -0.51 4.01 4.39 2k6vA4 VAL 120 H -0.11 0.67 0.14 -0.55 8.24 8.40 2k6vA4 VAL 120 HA -0.21 0.01 0.71 -0.75 4.13 3.89 2k6vA4 VAL 120 HB -0.65 -0.02 0.12 -0.04 2.12 1.53 2k6vA4 VAL 120 HG13 -0.38 -0.03 -0.11 -0.04 0.97 0.41 2k6vA4 VAL 120 HG23 -0.80 0.00 -0.08 -0.04 0.95 0.04 2k6vA4 PHE 121 H -0.60 0.14 0.21 -0.55 8.34 7.54 2k6vA4 PHE 121 HA -0.07 0.16 0.75 -0.75 4.62 4.71 2k6vA4 PHE 121 HB2 -0.02 -0.01 -0.04 -0.04 3.15 3.03 2k6vA4 PHE 121 HB3 -0.03 0.11 -0.09 -0.04 3.06 3.01 2k6vA4 PHE 121 HD2 0.02 0.08 -0.13 -0.04 7.28 7.20 2k6vA4 PHE 121 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 2k6vA4 PHE 121 HZ 0.02 -0.00 0.01 -0.04 7.32 7.31 2k6vA4 TYR 122 H -0.13 0.33 0.16 -0.55 8.29 8.10 2k6vA4 TYR 122 HA 0.10 0.09 0.45 -0.75 4.56 4.44 2k6vA4 TYR 122 HB2 0.02 0.13 0.23 -0.04 3.06 3.40 2k6vA4 TYR 122 HB3 -0.02 -0.06 0.04 -0.04 2.98 2.90 2k6vA4 TYR 122 HD2 -0.04 -0.03 -0.18 -0.04 7.15 6.86 2k6vA4 TYR 122 HE2 -0.04 -0.00 -0.09 -0.04 6.85 6.68 2k6vA4 GLN 123 H 0.22 0.53 0.32 -0.55 8.47 9.00 2k6vA4 GLN 123 HA 0.04 0.15 0.84 -0.75 4.36 4.64 2k6vA4 GLN 123 HB2 0.07 0.04 -0.27 -0.04 2.15 1.94 2k6vA4 GLN 123 HB3 0.12 -0.06 -0.04 -0.04 2.02 2.00 2k6vA4 GLN 123 HG2 0.08 -0.01 -0.15 -0.04 2.40 2.28 2k6vA4 GLN 123 HG3 0.04 0.03 0.09 -0.04 2.39 2.51 2k6vA4 GLN 123 HE21 0.07 -0.05 -0.11 -0.04 6.97 6.85 2k6vA4 GLN 123 HE22 0.03 0.02 -0.07 -0.04 7.69 7.63 2k6vA4 LYS 124 H 0.10 0.26 0.23 -0.55 8.42 8.45 2k6vA4 LYS 124 HA 0.19 0.18 0.67 -0.75 4.32 4.61 2k6vA4 LYS 124 HB2 0.26 0.09 0.14 -0.04 1.87 2.32 2k6vA4 LYS 124 HB3 0.25 0.01 0.10 -0.04 1.79 2.12 2k6vA4 LYS 124 HG2 0.10 -0.03 -0.03 -0.04 1.46 1.45 2k6vA4 LYS 124 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 2k6vA4 LYS 124 HD2 -0.43 0.01 -0.08 -0.04 1.69 1.15 2k6vA4 LYS 124 HD3 0.17 -0.01 -0.07 -0.04 1.68 1.73 2k6vA4 LYS 124 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2k6vA4 LYS 124 HE3 -0.16 0.01 -0.03 -0.04 2.99 2.77 2k6vA4 SER 125 H 0.19 0.75 0.36 -0.55 8.46 9.22 2k6vA4 SER 125 HA 0.17 0.14 0.82 -0.75 4.49 4.86 2k6vA4 SER 125 HB2 0.09 0.04 -0.22 -0.04 3.95 3.82 2k6vA4 SER 125 HB3 0.07 0.02 -0.04 -0.04 3.93 3.94 2k6vA4 GLN 126 H -0.17 0.19 0.17 -0.55 8.47 8.11 2k6vA4 GLN 126 HA -0.21 0.08 0.29 -0.75 4.36 3.77 2k6vA4 GLN 126 HB2 0.04 0.04 0.14 -0.04 2.15 2.33 2k6vA4 GLN 126 HB3 -0.02 0.07 0.18 -0.04 2.02 2.21 2k6vA4 GLN 126 HG2 -0.05 0.04 0.02 -0.04 2.40 2.38 2k6vA4 GLN 126 HG3 -0.01 -0.09 -0.17 -0.04 2.39 2.07 2k6vA4 GLN 126 HE21 -0.00 0.04 -0.00 -0.04 6.97 6.96 2k6vA4 GLN 126 HE22 0.00 0.01 -0.03 -0.04 7.69 7.64 2k6vA4 TYR 127 H -0.34 -0.01 -0.24 -0.55 8.29 7.15 2k6vA4 TYR 127 HA 0.04 0.01 0.31 -0.75 4.56 4.17 2k6vA4 TYR 127 HB2 -0.06 0.04 -0.01 -0.04 3.06 2.98 2k6vA4 TYR 127 HB3 -0.12 -0.01 0.00 -0.04 2.98 2.81 2k6vA4 TYR 127 HD2 -0.02 0.04 0.01 -0.04 7.15 7.14 2k6vA4 TYR 127 HE2 -0.01 0.03 0.05 -0.04 6.85 6.89 2k6vA4 ARG 128 H 0.16 0.53 0.39 -0.55 8.46 8.99 2k6vA4 ARG 128 HA 0.07 0.11 0.75 -0.75 4.34 4.51 2k6vA4 ARG 128 HB2 0.02 0.04 -0.14 -0.04 1.90 1.79 2k6vA4 ARG 128 HB3 0.07 0.17 -0.28 -0.04 1.80 1.71 2k6vA4 ARG 128 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.57 2k6vA4 ARG 128 HG3 0.04 -0.02 -0.26 -0.04 1.67 1.39 2k6vA4 ARG 128 HD2 0.03 -0.01 0.10 -0.04 3.22 3.30 2k6vA4 ARG 128 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2k6vA4 GLY 129 H 0.18 0.21 0.09 -0.55 8.43 8.36 2k6vA4 GLY 129 HA2 0.12 -0.03 0.29 -0.51 4.01 3.88 2k6vA4 GLY 129 HA3 0.07 0.15 0.29 -0.51 4.01 4.01 2k6vA4 PRO 130 HA 0.03 0.02 0.73 -0.51 4.44 4.71 2k6vA4 PRO 130 HB2 0.02 0.03 0.16 -0.04 2.28 2.45 2k6vA4 PRO 130 HB3 0.02 -0.01 0.16 -0.04 2.02 2.15 2k6vA4 PRO 130 HG2 0.03 0.09 0.20 -0.04 2.03 2.31 2k6vA4 PRO 130 HG3 0.02 0.00 0.13 -0.04 2.03 2.14 2k6vA4 PRO 130 HD2 0.04 0.31 0.32 -0.04 3.68 4.31 2k6vA4 PRO 130 HD3 0.04 0.04 0.16 -0.04 3.65 3.84 2k6vA4 GLY 131 H 0.03 0.16 0.12 -0.55 8.43 8.19 2k6vA4 GLY 131 HA2 0.02 -0.02 0.28 -0.51 4.01 3.77 2k6vA4 GLY 131 HA3 0.03 0.20 0.39 -0.51 4.01 4.12 2k6vA4 GLU 132 H 0.08 0.48 0.03 -0.55 8.60 8.64 2k6vA4 GLU 132 HA 0.08 0.06 0.33 -0.75 4.29 4.00 2k6vA4 GLU 132 HB2 -0.03 0.18 -0.14 -0.04 2.09 2.07 2k6vA4 GLU 132 HB3 -0.14 -0.02 0.17 -0.04 1.99 1.96 2k6vA4 GLU 132 HG2 -0.03 0.03 0.05 -0.04 2.34 2.35 2k6vA4 GLU 132 HG3 -0.02 -0.06 -0.21 -0.04 2.34 2.01 2k6vA4 TYR 133 H -0.09 0.27 0.23 -0.55 8.29 8.15 2k6vA4 TYR 133 HA 0.03 0.16 0.37 -0.75 4.56 4.36 2k6vA4 TYR 133 HB2 0.09 0.12 0.03 -0.04 3.06 3.26 2k6vA4 TYR 133 HB3 0.09 -0.00 0.04 -0.04 2.98 3.06 2k6vA4 TYR 133 HD2 0.07 0.05 -0.36 -0.04 7.15 6.87 2k6vA4 TYR 133 HE2 0.06 0.01 -0.12 -0.04 6.85 6.77 2k6vA4 LEU 134 H 0.21 0.67 0.32 -0.55 8.37 9.03 2k6vA4 LEU 134 HA 0.05 0.15 0.91 -0.75 4.35 4.71 2k6vA4 LEU 134 HB2 0.08 -0.01 0.06 -0.04 1.64 1.73 2k6vA4 LEU 134 HB3 0.08 0.03 -0.01 -0.04 1.64 1.70 2k6vA4 LEU 134 HG 0.02 0.04 0.03 -0.04 1.64 1.69 2k6vA4 LEU 134 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 2k6vA4 LEU 134 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 2k6vA4 VAL 135 H 0.13 0.24 0.22 -0.55 8.24 8.29 2k6vA4 VAL 135 HA 0.24 0.25 1.04 -0.75 4.13 4.91 2k6vA4 VAL 135 HB 0.32 -0.04 -0.02 -0.04 2.12 2.35 2k6vA4 VAL 135 HG13 0.37 0.01 -0.12 -0.04 0.97 1.20 2k6vA4 VAL 135 HG23 0.34 0.00 -0.22 -0.04 0.95 1.03 2k6vA4 ASP 136 H 0.23 0.77 0.41 -0.55 8.40 9.26 2k6vA4 ASP 136 HA 0.18 0.11 0.73 -0.75 4.63 4.90 2k6vA4 ASP 136 HB2 0.14 0.06 0.05 -0.04 2.71 2.92 2k6vA4 ASP 136 HB3 0.16 -0.01 0.04 -0.04 2.70 2.85 2k6vA4 HIS 137 H 0.05 0.26 0.19 -0.55 8.41 8.37 2k6vA4 HIS 137 HA 0.03 0.23 0.38 -0.75 4.63 4.52 2k6vA4 HIS 137 HB2 -0.11 0.09 0.04 -0.04 3.26 3.25 2k6vA4 HIS 137 HB3 -0.11 0.03 0.05 -0.04 3.20 3.13 2k6vA4 HIS 137 HD2 -0.05 -0.04 -0.17 -0.04 6.97 6.68 2k6vA4 HIS 137 HE1 0.00 0.13 0.06 -0.04 7.75 7.91 2k6vA4 THR 138 H -0.27 0.53 0.25 -0.55 8.28 8.24 2k6vA4 THR 138 HA -0.31 0.04 0.79 -0.75 4.39 4.16 2k6vA4 THR 138 HB -0.29 0.00 0.20 -0.04 4.32 4.19 2k6vA4 THR 138 HG23 -0.36 0.03 0.07 -0.04 1.22 0.92 2k6vA4 ALA 139 H -0.20 0.20 0.22 -0.55 8.40 8.07 2k6vA4 ALA 139 HA 0.28 0.34 0.49 -0.75 4.34 4.70 2k6vA4 ALA 139 HB3 -0.01 -0.03 0.21 -0.04 1.41 1.54 2k6vA4 THR 140 H 0.18 0.48 -0.40 -0.55 8.28 7.99 2k6vA4 THR 140 HA 0.04 0.04 0.38 -0.75 4.39 4.09 2k6vA4 THR 140 HB 0.07 0.04 -0.02 -0.04 4.32 4.37 2k6vA4 THR 140 HG23 -0.63 0.05 -0.06 -0.04 1.22 0.53 2k6vA4 THR 141 H -0.07 0.57 0.37 -0.55 8.28 8.60 2k6vA4 THR 141 HA 0.38 0.31 1.01 -0.75 4.39 5.34 2k6vA4 THR 141 HB 0.09 -0.02 0.06 -0.04 4.32 4.41 2k6vA4 THR 141 HG23 0.15 0.01 -0.11 -0.04 1.22 1.23 2k6vA4 PHE 142 H 0.51 0.72 0.37 -0.55 8.34 9.39 2k6vA4 PHE 142 HA 0.24 0.13 1.04 -0.75 4.62 5.27 2k6vA4 PHE 142 HB2 0.52 -0.06 0.10 -0.04 3.15 3.66 2k6vA4 PHE 142 HB3 0.46 0.06 -0.03 -0.04 3.06 3.52 2k6vA4 PHE 142 HD2 0.36 0.07 -0.14 -0.04 7.28 7.52 2k6vA4 PHE 142 HE2 0.13 0.09 -0.12 -0.04 7.38 7.44 2k6vA4 PHE 142 HZ -0.02 -0.04 -0.23 -0.04 7.32 6.99 2k6vA4 VAL 143 H 0.26 0.77 0.40 -0.55 8.24 9.11 2k6vA4 VAL 143 HA 0.25 0.21 1.00 -0.75 4.13 4.84 2k6vA4 VAL 143 HB 0.12 -0.13 0.14 -0.04 2.12 2.21 2k6vA4 VAL 143 HG13 0.15 0.03 -0.13 -0.04 0.97 0.97 2k6vA4 VAL 143 HG23 0.24 -0.01 -0.18 -0.04 0.95 0.96 2k6vA4 VAL 144 H 0.22 0.71 0.42 -0.55 8.24 9.04 2k6vA4 VAL 144 HA 0.12 0.21 1.01 -0.75 4.13 4.72 2k6vA4 VAL 144 HB 0.27 0.05 0.06 -0.04 2.12 2.47 2k6vA4 VAL 144 HG13 0.15 -0.00 -0.25 -0.04 0.97 0.83 2k6vA4 VAL 144 HG23 0.28 -0.02 -0.33 -0.04 0.95 0.83 2k6vA4 LYS 145 H 0.08 0.62 0.35 -0.55 8.42 8.91 2k6vA4 LYS 145 HA 0.08 0.38 1.01 -0.75 4.32 5.03 2k6vA4 LYS 145 HB2 0.07 0.01 0.10 -0.04 1.87 2.00 2k6vA4 LYS 145 HB3 0.05 -0.06 0.11 -0.04 1.79 1.85 2k6vA4 LYS 145 HG2 0.04 0.05 0.02 -0.04 1.46 1.53 2k6vA4 LYS 145 HG3 0.04 -0.09 -0.08 -0.04 1.46 1.30 2k6vA4 LYS 145 HD2 0.05 0.08 0.00 -0.04 1.69 1.79 2k6vA4 LYS 145 HD3 0.06 -0.04 0.15 -0.04 1.68 1.81 2k6vA4 LYS 145 HE2 0.04 -0.23 0.14 -0.04 2.99 2.90 2k6vA4 LYS 145 HE3 0.04 0.26 0.02 -0.04 2.99 3.26 2k6vA4 GLU 146 H 0.07 0.71 0.07 -0.55 8.60 8.90 2k6vA4 GLU 146 HA 0.05 -0.04 0.24 -0.75 4.29 3.79 2k6vA4 GLU 146 HB2 0.04 0.03 -0.42 -0.04 2.09 1.70 2k6vA4 GLU 146 HB3 0.03 0.09 -0.24 -0.04 1.99 1.83 2k6vA4 GLU 146 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.28 2k6vA4 GLU 146 HG3 0.03 0.04 -0.03 -0.04 2.34 2.33 2k6vA4 GLY 147 H 0.07 0.13 -0.57 -0.55 8.43 7.52 2k6vA4 GLY 147 HA2 0.05 -0.03 0.23 -0.51 4.01 3.75 2k6vA4 GLY 147 HA3 0.02 0.13 0.83 -0.51 4.01 4.48 2k6vA4 ARG 148 H 0.04 0.56 0.21 -0.55 8.46 8.72 2k6vA4 ARG 148 HA -0.02 0.13 0.84 -0.75 4.34 4.54 2k6vA4 ARG 148 HB2 -0.00 0.04 -0.16 -0.04 1.90 1.73 2k6vA4 ARG 148 HB3 -0.00 -0.06 -0.20 -0.04 1.80 1.50 2k6vA4 ARG 148 HG2 0.02 -0.06 -0.15 -0.04 1.67 1.44 2k6vA4 ARG 148 HG3 0.02 0.04 0.02 -0.04 1.67 1.72 2k6vA4 ARG 148 HD2 0.01 0.01 -0.12 -0.04 3.22 3.08 2k6vA4 ARG 148 HD3 0.01 -0.04 -0.14 -0.04 3.22 3.00 2k6vA4 LEU 149 H -0.05 0.75 0.34 -0.55 8.37 8.86 2k6vA4 LEU 149 HA 0.01 0.08 0.64 -0.75 4.35 4.33 2k6vA4 LEU 149 HB2 -0.13 0.11 0.18 -0.04 1.64 1.76 2k6vA4 LEU 149 HB3 -0.03 -0.03 0.07 -0.04 1.64 1.60 2k6vA4 LEU 149 HG -0.05 0.06 0.02 -0.04 1.64 1.63 2k6vA4 LEU 149 HD13 0.20 0.01 0.05 -0.04 0.93 1.15 2k6vA4 LEU 149 HD23 -0.51 -0.00 -0.06 -0.04 0.89 0.27 2k6vA4 VAL 150 H 0.08 0.59 0.50 -0.55 8.24 8.85 2k6vA4 VAL 150 HA 0.02 0.12 0.80 -0.75 4.13 4.32 2k6vA4 VAL 150 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 2k6vA4 VAL 150 HG13 0.04 0.04 -0.16 -0.04 0.97 0.85 2k6vA4 VAL 150 HG23 0.08 -0.00 -0.16 -0.04 0.95 0.83 2k6vA4 LEU 151 H 0.08 0.36 0.38 -0.55 8.37 8.64 2k6vA4 LEU 151 HA -0.04 0.12 0.71 -0.75 4.35 4.38 2k6vA4 LEU 151 HB2 0.03 -0.00 -0.39 -0.04 1.64 1.24 2k6vA4 LEU 151 HB3 -0.09 -0.04 -0.14 -0.04 1.64 1.33 2k6vA4 LEU 151 HG -0.05 0.05 0.11 -0.04 1.64 1.70 2k6vA4 LEU 151 HD13 0.13 0.01 -0.12 -0.04 0.93 0.91 2k6vA4 LEU 151 HD23 -0.21 0.01 -0.29 -0.04 0.89 0.36 2k6vA4 LEU 152 H -0.13 0.52 0.28 -0.55 8.37 8.50 2k6vA4 LEU 152 HA -0.08 0.20 1.03 -0.75 4.35 4.75 2k6vA4 LEU 152 HB2 -0.09 -0.03 0.13 -0.04 1.64 1.61 2k6vA4 LEU 152 HB3 -0.14 -0.00 0.08 -0.04 1.64 1.54 2k6vA4 LEU 152 HG 0.02 -0.03 -0.13 -0.04 1.64 1.46 2k6vA4 LEU 152 HD13 0.02 0.00 -0.04 -0.04 0.93 0.88 2k6vA4 LEU 152 HD23 0.16 0.04 -0.02 -0.04 0.89 1.03 2k6vA4 TYR 153 H -0.08 0.76 0.34 -0.55 8.29 8.76 2k6vA4 TYR 153 HA -0.04 0.03 0.77 -0.75 4.56 4.56 2k6vA4 TYR 153 HB2 -0.01 0.02 -0.06 -0.04 3.06 2.96 2k6vA4 TYR 153 HB3 -0.01 0.05 -0.11 -0.04 2.98 2.88 2k6vA4 TYR 153 HD2 0.05 -0.01 -0.16 -0.04 7.15 6.98 2k6vA4 TYR 153 HE2 0.16 0.03 -0.30 -0.04 6.85 6.70 2k6vA4 SER 154 H 0.08 0.15 0.15 -0.55 8.46 8.29 2k6vA4 SER 154 HA 0.01 0.17 0.73 -0.75 4.49 4.65 2k6vA4 SER 154 HB2 0.02 -0.16 -0.02 -0.04 3.95 3.76 2k6vA4 SER 154 HB3 0.01 0.06 0.13 -0.04 3.93 4.09 2k6vA4 PRO 155 HA -0.10 0.15 0.41 -0.51 4.44 4.38 2k6vA4 PRO 155 HB2 -0.03 -0.05 0.10 -0.04 2.28 2.25 2k6vA4 PRO 155 HB3 -0.01 0.26 0.20 -0.04 2.02 2.42 2k6vA4 PRO 155 HG2 0.03 -0.11 0.18 -0.04 2.03 2.09 2k6vA4 PRO 155 HG3 0.09 0.14 0.22 -0.04 2.03 2.44 2k6vA4 PRO 155 HD2 0.02 0.03 0.26 -0.04 3.68 3.95 2k6vA4 PRO 155 HD3 0.05 0.35 0.25 -0.04 3.65 4.26 2k6vA4 ASP 156 H 0.01 0.19 -0.08 -0.55 8.40 7.97 2k6vA4 ASP 156 HA 0.00 0.09 0.40 -0.75 4.63 4.37 2k6vA4 ASP 156 HB2 0.03 0.07 0.09 -0.04 2.71 2.86 2k6vA4 ASP 156 HB3 0.02 -0.01 0.09 -0.04 2.70 2.77 2k6vA4 LYS 157 H 0.02 0.17 -0.71 -0.55 8.42 7.35 2k6vA4 LYS 157 HA 0.23 0.17 0.74 -0.75 4.32 4.70 2k6vA4 LYS 157 HB2 0.14 -0.02 0.12 -0.04 1.87 2.07 2k6vA4 LYS 157 HB3 0.08 0.10 0.09 -0.04 1.79 2.02 2k6vA4 LYS 157 HG2 0.02 -0.17 -0.22 -0.04 1.46 1.04 2k6vA4 LYS 157 HG3 -0.07 0.04 0.02 -0.04 1.46 1.41 2k6vA4 LYS 157 HD2 -0.18 0.05 0.02 -0.04 1.69 1.54 2k6vA4 LYS 157 HD3 0.14 0.09 0.07 -0.04 1.68 1.94 2k6vA4 LYS 157 HE2 -0.00 -0.07 -0.10 -0.04 2.99 2.77 2k6vA4 LYS 157 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 2k6vA4 ALA 158 H -0.07 0.40 0.04 -0.55 8.40 8.23 2k6vA4 ALA 158 HA -0.48 0.07 0.40 -0.75 4.34 3.58 2k6vA4 ALA 158 HB3 -0.21 0.02 0.06 -0.04 1.41 1.24 2k6vA4 GLU 159 H -0.07 0.34 -0.27 -0.55 8.60 8.06 2k6vA4 GLU 159 HA -0.07 0.01 0.32 -0.75 4.29 3.80 2k6vA4 GLU 159 HB2 0.01 0.11 -0.25 -0.04 2.09 1.91 2k6vA4 GLU 159 HB3 -0.02 -0.01 -0.15 -0.04 1.99 1.77 2k6vA4 GLU 159 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.19 2k6vA4 GLU 159 HG3 -0.03 0.06 0.01 -0.04 2.34 2.35 2k6vA4 ALA 160 H -0.04 0.44 -0.62 -0.55 8.40 7.63 2k6vA4 ALA 160 HA -0.12 0.06 0.36 -0.75 4.34 3.88 2k6vA4 ALA 160 HB3 -0.31 0.03 0.11 -0.04 1.41 1.20 2k6vA4 THR 161 H -0.09 0.72 0.14 -0.55 8.28 8.50 2k6vA4 THR 161 HA -0.10 0.12 0.26 -0.75 4.39 3.92 2k6vA4 THR 161 HB -0.07 -0.16 0.12 -0.04 4.32 4.18 2k6vA4 THR 161 HG23 -0.06 0.05 -0.26 -0.04 1.22 0.91 2k6vA4 ASP 162 H -0.09 0.14 -0.11 -0.55 8.40 7.79 2k6vA4 ASP 162 HA -0.06 0.12 0.24 -0.75 4.63 4.16 2k6vA4 ASP 162 HB2 -0.08 -0.02 0.04 -0.04 2.71 2.60 2k6vA4 ASP 162 HB3 -0.06 0.05 0.06 -0.04 2.70 2.71 2k6vA4 ARG 163 H -0.16 0.24 -0.41 -0.55 8.46 7.58 2k6vA4 ARG 163 HA -0.10 0.10 0.71 -0.75 4.34 4.30 2k6vA4 ARG 163 HB2 -0.33 0.17 0.13 -0.04 1.90 1.83 2k6vA4 ARG 163 HB3 -0.15 -0.06 0.00 -0.04 1.80 1.55 2k6vA4 ARG 163 HG2 -0.38 -0.09 0.01 -0.04 1.67 1.17 2k6vA4 ARG 163 HG3 -1.15 0.01 0.03 -0.04 1.67 0.51 2k6vA4 ARG 163 HD2 -0.15 0.03 -0.02 -0.04 3.22 3.03 2k6vA4 ARG 163 HD3 -0.22 -0.02 -0.04 -0.04 3.22 2.90 2k6vA4 VAL 164 H -0.11 0.66 -0.02 -0.55 8.24 8.22 2k6vA4 VAL 164 HA 0.10 -0.08 0.25 -0.75 4.13 3.64 2k6vA4 VAL 164 HB -0.11 0.14 0.07 -0.04 2.12 2.18 2k6vA4 VAL 164 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 2k6vA4 VAL 164 HG23 -0.47 0.03 -0.11 -0.04 0.95 0.36 2k6vA4 VAL 165 H -0.05 0.73 -0.07 -0.55 8.24 8.30 2k6vA4 VAL 165 HA -0.02 0.03 0.29 -0.75 4.13 3.68 2k6vA4 VAL 165 HB -0.04 0.04 0.03 -0.04 2.12 2.11 2k6vA4 VAL 165 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 2k6vA4 VAL 165 HG23 -0.05 0.04 -0.04 -0.04 0.95 0.86 2k6vA4 ALA 166 H -0.03 0.31 -0.36 -0.55 8.40 7.77 2k6vA4 ALA 166 HA -0.02 0.04 0.43 -0.75 4.34 4.04 2k6vA4 ALA 166 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 2k6vA4 ASP 167 H 0.01 0.54 -0.08 -0.55 8.40 8.33 2k6vA4 ASP 167 HA -0.17 0.04 0.37 -0.75 4.63 4.12 2k6vA4 ASP 167 HB2 0.16 0.14 0.06 -0.04 2.71 3.03 2k6vA4 ASP 167 HB3 0.25 0.07 0.04 -0.04 2.70 3.02 2k6vA4 LEU 168 H 0.07 0.63 -0.15 -0.55 8.37 8.37 2k6vA4 LEU 168 HA 0.09 0.01 0.30 -0.75 4.35 4.00 2k6vA4 LEU 168 HB2 0.04 0.17 -0.00 -0.04 1.64 1.80 2k6vA4 LEU 168 HB3 0.05 -0.03 -0.08 -0.04 1.64 1.54 2k6vA4 LEU 168 HG 0.14 0.04 -0.03 -0.04 1.64 1.75 2k6vA4 LEU 168 HD13 0.05 -0.02 -0.19 -0.04 0.93 0.74 2k6vA4 LEU 168 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.86 2k6vA4 GLN 169 H 0.00 0.31 -0.46 -0.55 8.47 7.77 2k6vA4 GLN 169 HA -0.01 0.02 0.55 -0.75 4.36 4.16 2k6vA4 GLN 169 HB2 -0.02 0.13 0.20 -0.04 2.15 2.42 2k6vA4 GLN 169 HB3 -0.03 -0.06 0.07 -0.04 2.02 1.95 2k6vA4 GLN 169 HG2 -0.02 -0.08 0.06 -0.04 2.40 2.31 2k6vA4 GLN 169 HG3 -0.02 0.21 0.04 -0.04 2.39 2.57 2k6vA4 GLN 169 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.94 2k6vA4 GLN 169 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 2k6vA4 ALA 170 H -0.01 0.36 -0.37 -0.55 8.40 7.84 2k6vA4 ALA 170 HA -0.04 0.07 0.70 -0.75 4.34 4.32 2k6vA4 ALA 170 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 2k6vA4 LEU 171 H 0.04 0.38 -0.46 -0.55 8.37 7.79 2k6vA4 LEU 171 HA 0.05 0.15 0.60 -0.75 4.35 4.40 2k6vA4 LEU 171 HB2 0.08 0.07 0.04 -0.04 1.64 1.79 2k6vA4 LEU 171 HB3 0.07 -0.05 0.07 -0.04 1.64 1.70 2k6vA4 LEU 171 HG 0.12 0.10 -0.14 -0.04 1.64 1.68 2k6vA4 LEU 171 HD13 0.12 -0.05 -0.18 -0.04 0.93 0.79 2k6vA4 LEU 171 HD23 0.10 0.02 -0.17 -0.04 0.89 0.80 2k6vA4 LEU 172 H 0.02 0.10 -0.32 -0.55 8.37 7.62 2k6vA4 LEU 172 HA 0.02 0.09 0.19 -0.75 4.35 3.90 2k6vA4 LEU 172 HB2 0.00 0.01 0.00 -0.04 1.64 1.62 2k6vA4 LEU 172 HB3 0.00 0.00 0.05 -0.04 1.64 1.65 2k6vA4 LEU 172 HG -0.00 0.04 0.05 -0.04 1.64 1.70 2k6vA4 LEU 172 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 2k6vA4 LEU 172 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81