============================================================================= 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 14.947 15.682 4.237 -99.200 -91.000 PHE 6 1.000 16.424 11.239 7.829 -99.200 -91.000 TYR 7 0.840 16.239 0.647 5.582 -99.200 -91.000 PHE 19 1.000 -4.817 3.140 -7.011 -99.200 -91.000 PHE 33 1.000 -8.023 8.170 -0.718 -99.200 -91.000 PHE 41 1.000 1.950 -4.684 2.172 -99.200 -91.000 PHE 42 1.000 0.116 -2.588 -5.477 -99.200 -91.000 PHE 44 1.000 -1.491 -13.116 -0.779 -99.200 -91.000 TYR 62 0.840 -2.547 7.790 11.851 -99.200 -91.000 PHE 77 1.000 -4.358 -5.230 2.411 -99.200 -91.000 TYR 93 0.840 -6.078 -9.828 8.112 -99.200 -91.000 PHE 97 1.000 -3.121 -4.665 10.751 -99.200 -91.000 HIS 98 0.900 -5.633 4.587 12.452 -99.200 -91.000 PHE 101 1.000 -4.675 0.292 7.346 -99.200 -91.000 PHE 118 1.000 1.895 3.024 -7.331 -99.200 -91.000 PHE 121 1.000 7.544 -8.652 -10.700 -99.200 -91.000 TYR 122 0.840 -1.227 -9.285 -11.865 -99.200 -91.000 TYR 127 0.840 -7.191 -19.113 -12.617 -99.200 -91.000 TYR 133 0.840 -7.162 -19.602 -7.461 -99.200 -91.000 HIS 137 0.900 0.722 -8.980 -6.061 -99.200 -91.000 PHE 142 1.000 5.114 -0.133 -5.004 -99.200 -91.000 TYR 153 0.840 10.165 2.730 3.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6vA30 GLY 1 HA2 -0.02 -0.06 0.20 -0.51 4.01 3.62 2k6vA30 GLY 1 HA3 -0.02 -0.08 0.15 -0.51 4.01 3.55 2k6vA30 ALA 2 H -0.03 -0.01 0.07 -0.55 8.40 7.89 2k6vA30 ALA 2 HA -0.03 -0.00 0.28 -0.75 4.34 3.83 2k6vA30 ALA 2 HB3 -0.04 0.05 0.06 -0.04 1.41 1.45 2k6vA30 MET 3 H -0.04 0.39 -0.09 -0.55 8.47 8.18 2k6vA30 MET 3 HA -0.11 0.01 0.56 -0.75 4.52 4.22 2k6vA30 MET 3 HB2 -0.08 0.04 -0.14 -0.04 2.15 1.94 2k6vA30 MET 3 HB3 -0.08 0.02 0.11 -0.04 2.03 2.04 2k6vA30 MET 3 HG2 -0.19 -0.03 0.07 -0.04 2.63 2.44 2k6vA30 MET 3 HG3 -0.11 -0.03 0.03 -0.04 2.56 2.41 2k6vA30 MET 3 HE3 -0.22 -0.01 -0.01 -0.04 2.10 1.81 2k6vA30 HIS 4 H -0.04 0.10 -0.00 -0.55 8.41 7.92 2k6vA30 HIS 4 HA -0.19 -0.02 0.31 -0.75 4.63 3.98 2k6vA30 HIS 4 HB2 0.09 0.27 0.32 -0.04 3.26 3.90 2k6vA30 HIS 4 HB3 0.27 -0.14 0.16 -0.04 3.20 3.45 2k6vA30 HIS 4 HD2 0.09 -0.05 0.05 -0.04 6.97 7.01 2k6vA30 HIS 4 HE1 0.08 0.02 0.04 -0.04 7.75 7.84 2k6vA30 THR 5 H -0.25 0.04 0.08 -0.55 8.28 7.60 2k6vA30 THR 5 HA 0.02 0.03 0.28 -0.75 4.39 3.96 2k6vA30 THR 5 HB -0.04 0.19 0.30 -0.04 4.32 4.73 2k6vA30 THR 5 HG23 -0.10 -0.00 -0.24 -0.04 1.22 0.84 2k6vA30 PHE 6 H 0.18 0.12 0.14 -0.55 8.34 8.23 2k6vA30 PHE 6 HA 0.07 0.10 0.50 -0.75 4.62 4.54 2k6vA30 PHE 6 HB2 0.07 -0.00 0.03 -0.04 3.15 3.21 2k6vA30 PHE 6 HB3 0.05 0.05 0.08 -0.04 3.06 3.19 2k6vA30 PHE 6 HD2 0.00 0.02 0.03 -0.04 7.28 7.29 2k6vA30 PHE 6 HE2 -0.19 0.04 0.03 -0.04 7.38 7.22 2k6vA30 PHE 6 HZ -0.08 0.03 0.00 -0.04 7.32 7.24 2k6vA30 TYR 7 H 0.28 0.07 -0.14 -0.55 8.29 7.94 2k6vA30 TYR 7 HA 0.09 0.10 0.03 -0.75 4.56 4.02 2k6vA30 TYR 7 HB2 0.13 0.21 0.27 -0.04 3.06 3.63 2k6vA30 TYR 7 HB3 0.26 -0.04 -0.14 -0.04 2.98 3.02 2k6vA30 TYR 7 HD2 0.07 0.09 0.02 -0.04 7.15 7.30 2k6vA30 TYR 7 HE2 0.03 -0.00 0.08 -0.04 6.85 6.92 2k6vA30 GLY 8 H -0.50 0.12 0.08 -0.55 8.43 7.58 2k6vA30 GLY 8 HA2 -0.34 -0.01 0.34 -0.51 4.01 3.49 2k6vA30 GLY 8 HA3 -0.49 0.19 0.65 -0.51 4.01 3.84 2k6vA30 THR 9 H -0.25 0.63 0.25 -0.55 8.28 8.36 2k6vA30 THR 9 HA -0.10 0.12 0.81 -0.75 4.39 4.46 2k6vA30 THR 9 HB -0.09 -0.05 0.24 -0.04 4.32 4.38 2k6vA30 THR 9 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.13 2k6vA30 ARG 10 H -0.08 0.26 0.06 -0.55 8.46 8.14 2k6vA30 ARG 10 HA -0.06 0.09 0.49 -0.75 4.34 4.10 2k6vA30 ARG 10 HB2 -0.03 -0.07 0.04 -0.04 1.90 1.80 2k6vA30 ARG 10 HB3 -0.03 -0.06 0.14 -0.04 1.80 1.81 2k6vA30 ARG 10 HG2 -0.01 0.09 -0.02 -0.04 1.67 1.70 2k6vA30 ARG 10 HG3 -0.01 0.03 -0.35 -0.04 1.67 1.31 2k6vA30 ARG 10 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 2k6vA30 ARG 10 HD3 0.05 -0.22 -0.33 -0.04 3.22 2.68 2k6vA30 LEU 11 H -0.02 0.45 0.20 -0.55 8.37 8.45 2k6vA30 LEU 11 HA -0.00 -0.01 0.59 -0.75 4.35 4.17 2k6vA30 LEU 11 HB2 0.02 0.11 0.00 -0.04 1.64 1.73 2k6vA30 LEU 11 HB3 0.02 0.02 -0.15 -0.04 1.64 1.49 2k6vA30 LEU 11 HG -0.01 0.04 -0.16 -0.04 1.64 1.47 2k6vA30 LEU 11 HD13 0.08 -0.02 -0.29 -0.04 0.93 0.66 2k6vA30 LEU 11 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2k6vA30 LEU 12 H -0.01 0.15 0.15 -0.55 8.37 8.12 2k6vA30 LEU 12 HA -0.01 0.18 0.58 -0.75 4.35 4.35 2k6vA30 LEU 12 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 2k6vA30 LEU 12 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 2k6vA30 LEU 12 HG -0.02 0.02 -0.04 -0.04 1.64 1.56 2k6vA30 LEU 12 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.87 2k6vA30 LEU 12 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87 2k6vA30 ASN 13 H 0.00 0.02 -0.11 -0.55 8.53 7.90 2k6vA30 ASN 13 HA 0.00 0.23 0.74 -0.75 4.76 4.98 2k6vA30 ASN 13 HB2 -0.00 -0.02 0.03 -0.04 2.88 2.85 2k6vA30 ASN 13 HB3 0.00 -0.06 0.16 -0.04 2.79 2.86 2k6vA30 ASN 13 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.96 2k6vA30 ASN 13 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 2k6vA30 PRO 14 HA 0.03 0.13 0.56 -0.51 4.44 4.65 2k6vA30 PRO 14 HB2 0.04 -0.03 -0.18 -0.04 2.28 2.07 2k6vA30 PRO 14 HB3 0.03 0.08 0.05 -0.04 2.02 2.14 2k6vA30 PRO 14 HG2 0.02 -0.04 0.06 -0.04 2.03 2.03 2k6vA30 PRO 14 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 2k6vA30 PRO 14 HD2 0.01 0.06 0.06 -0.04 3.68 3.77 2k6vA30 PRO 14 HD3 0.01 0.24 -0.40 -0.04 3.65 3.46 2k6vA30 LYS 15 H 0.03 0.17 0.29 -0.55 8.42 8.36 2k6vA30 LYS 15 HA 0.00 0.05 0.36 -0.75 4.32 3.98 2k6vA30 LYS 15 HB2 0.01 0.00 0.16 -0.04 1.87 2.00 2k6vA30 LYS 15 HB3 0.00 -0.06 0.16 -0.04 1.79 1.86 2k6vA30 LYS 15 HG2 -0.03 0.27 0.00 -0.04 1.46 1.66 2k6vA30 LYS 15 HG3 -0.01 -0.08 0.08 -0.04 1.46 1.40 2k6vA30 LYS 15 HD2 -0.04 -0.07 0.05 -0.04 1.69 1.59 2k6vA30 LYS 15 HD3 -0.02 -0.06 0.05 -0.04 1.68 1.61 2k6vA30 LYS 15 HE2 -0.07 -0.08 0.02 -0.04 2.99 2.82 2k6vA30 LYS 15 HE3 -0.11 0.18 0.01 -0.04 2.99 3.03 2k6vA30 PRO 16 HA 0.01 0.20 0.64 -0.51 4.44 4.78 2k6vA30 PRO 16 HB2 -0.01 -0.04 0.06 -0.04 2.28 2.24 2k6vA30 PRO 16 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 2k6vA30 PRO 16 HG2 -0.02 -0.04 0.10 -0.04 2.03 2.03 2k6vA30 PRO 16 HG3 -0.01 0.00 0.09 -0.04 2.03 2.08 2k6vA30 PRO 16 HD2 -0.01 0.02 0.25 -0.04 3.68 3.89 2k6vA30 PRO 16 HD3 -0.00 0.21 0.25 -0.04 3.65 4.07 2k6vA30 VAL 17 H -0.01 0.81 0.40 -0.55 8.24 8.88 2k6vA30 VAL 17 HA -0.13 0.08 0.73 -0.75 4.13 4.05 2k6vA30 VAL 17 HB -0.41 -0.05 -0.09 -0.04 2.12 1.53 2k6vA30 VAL 17 HG13 -0.30 0.06 -0.20 -0.04 0.97 0.49 2k6vA30 VAL 17 HG23 0.16 -0.03 -0.22 -0.04 0.95 0.82 2k6vA30 ASP 18 H -0.09 0.33 0.18 -0.55 8.40 8.27 2k6vA30 ASP 18 HA -0.14 0.06 0.42 -0.75 4.63 4.22 2k6vA30 ASP 18 HB2 -0.04 0.13 -0.27 -0.04 2.71 2.48 2k6vA30 ASP 18 HB3 -0.03 0.03 -0.02 -0.04 2.70 2.64 2k6vA30 PHE 19 H -0.15 0.05 0.24 -0.55 8.34 7.93 2k6vA30 PHE 19 HA 0.05 0.14 0.28 -0.75 4.62 4.33 2k6vA30 PHE 19 HB2 0.10 0.03 0.04 -0.04 3.15 3.27 2k6vA30 PHE 19 HB3 0.12 0.28 0.11 -0.04 3.06 3.53 2k6vA30 PHE 19 HD2 0.23 0.08 -0.44 -0.04 7.28 7.10 2k6vA30 PHE 19 HE2 0.09 0.04 -0.30 -0.04 7.38 7.17 2k6vA30 PHE 19 HZ -0.00 0.06 -0.26 -0.04 7.32 7.07 2k6vA30 ALA 20 H 0.27 0.28 0.18 -0.55 8.40 8.59 2k6vA30 ALA 20 HA 0.26 0.29 0.74 -0.75 4.34 4.87 2k6vA30 ALA 20 HB3 0.10 0.00 0.09 -0.04 1.41 1.57 2k6vA30 LEU 21 H 0.22 0.79 0.32 -0.55 8.37 9.15 2k6vA30 LEU 21 HA 0.02 0.02 0.50 -0.75 4.35 4.13 2k6vA30 LEU 21 HB2 0.11 0.01 -0.25 -0.04 1.64 1.47 2k6vA30 LEU 21 HB3 0.06 0.06 -0.22 -0.04 1.64 1.50 2k6vA30 LEU 21 HG -0.27 0.06 -0.16 -0.04 1.64 1.22 2k6vA30 LEU 21 HD13 -0.09 0.03 -0.07 -0.04 0.93 0.77 2k6vA30 LEU 21 HD23 -0.38 0.03 -0.20 -0.04 0.89 0.30 2k6vA30 GLU 22 H 0.01 0.16 0.08 -0.55 8.60 8.31 2k6vA30 GLU 22 HA 0.06 0.19 0.96 -0.75 4.29 4.75 2k6vA30 GLU 22 HB2 0.02 -0.05 0.17 -0.04 2.09 2.18 2k6vA30 GLU 22 HB3 0.03 0.14 0.12 -0.04 1.99 2.25 2k6vA30 GLU 22 HG2 0.03 0.09 0.01 -0.04 2.34 2.43 2k6vA30 GLU 22 HG3 0.04 0.07 -0.20 -0.04 2.34 2.21 2k6vA30 GLY 23 H 0.06 0.54 0.32 -0.55 8.43 8.80 2k6vA30 GLY 23 HA2 0.05 0.17 0.85 -0.51 4.01 4.57 2k6vA30 GLY 23 HA3 0.08 0.10 0.32 -0.51 4.01 4.00 2k6vA30 PRO 24 HA 0.04 0.03 0.27 -0.51 4.44 4.27 2k6vA30 PRO 24 HB2 0.04 0.06 0.21 -0.04 2.28 2.54 2k6vA30 PRO 24 HB3 0.04 -0.10 -0.07 -0.04 2.02 1.85 2k6vA30 PRO 24 HG2 0.05 0.08 0.01 -0.04 2.03 2.13 2k6vA30 PRO 24 HG3 0.06 0.05 0.10 -0.04 2.03 2.19 2k6vA30 PRO 24 HD2 0.07 0.12 0.18 -0.04 3.68 4.01 2k6vA30 PRO 24 HD3 0.06 0.29 0.23 -0.04 3.65 4.19 2k6vA30 GLN 25 H 0.04 0.41 -0.11 -0.55 8.47 8.27 2k6vA30 GLN 25 HA 0.03 0.06 0.48 -0.75 4.36 4.17 2k6vA30 GLN 25 HB2 0.04 0.09 -0.37 -0.04 2.15 1.87 2k6vA30 GLN 25 HB3 0.05 -0.00 -0.16 -0.04 2.02 1.87 2k6vA30 GLN 25 HG2 0.04 -0.00 -0.02 -0.04 2.40 2.37 2k6vA30 GLN 25 HG3 0.03 -0.03 0.07 -0.04 2.39 2.42 2k6vA30 GLN 25 HE21 0.03 0.48 0.44 -0.04 6.97 7.88 2k6vA30 GLN 25 HE22 0.02 -0.08 0.11 -0.04 7.69 7.70 2k6vA30 GLY 26 H 0.05 0.19 0.18 -0.55 8.43 8.30 2k6vA30 GLY 26 HA2 0.03 0.02 0.44 -0.51 4.01 3.99 2k6vA30 GLY 26 HA3 0.04 0.16 0.40 -0.51 4.01 4.10 2k6vA30 PRO 27 HA 0.06 0.07 0.82 -0.51 4.44 4.88 2k6vA30 PRO 27 HB2 0.05 0.04 0.02 -0.04 2.28 2.36 2k6vA30 PRO 27 HB3 0.04 -0.03 0.15 -0.04 2.02 2.14 2k6vA30 PRO 27 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 2k6vA30 PRO 27 HG3 0.03 0.03 0.09 -0.04 2.03 2.15 2k6vA30 PRO 27 HD2 0.03 0.16 0.27 -0.04 3.68 4.10 2k6vA30 PRO 27 HD3 0.03 0.10 0.21 -0.04 3.65 3.96 2k6vA30 VAL 28 H 0.11 0.75 0.35 -0.55 8.24 8.90 2k6vA30 VAL 28 HA 0.10 0.15 0.77 -0.75 4.13 4.40 2k6vA30 VAL 28 HB 0.20 -0.10 -0.23 -0.04 2.12 1.96 2k6vA30 VAL 28 HG13 0.32 0.00 -0.29 -0.04 0.97 0.97 2k6vA30 VAL 28 HG23 0.13 0.04 -0.33 -0.04 0.95 0.76 2k6vA30 ARG 29 H 0.07 0.24 0.15 -0.55 8.46 8.37 2k6vA30 ARG 29 HA 0.09 0.30 0.85 -0.75 4.34 4.82 2k6vA30 ARG 29 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.89 2k6vA30 ARG 29 HB3 -0.04 -0.08 0.20 -0.04 1.80 1.84 2k6vA30 ARG 29 HG2 0.03 0.01 0.03 -0.04 1.67 1.70 2k6vA30 ARG 29 HG3 0.08 0.05 0.04 -0.04 1.67 1.79 2k6vA30 ARG 29 HD2 0.03 0.02 -0.11 -0.04 3.22 3.12 2k6vA30 ARG 29 HD3 0.03 -0.07 -0.15 -0.04 3.22 2.99 2k6vA30 LEU 30 H -0.54 0.19 0.16 -0.55 8.37 7.63 2k6vA30 LEU 30 HA -0.09 0.15 0.30 -0.75 4.35 3.96 2k6vA30 LEU 30 HB2 -1.74 0.04 -0.08 -0.04 1.64 -0.19 2k6vA30 LEU 30 HB3 -0.57 -0.15 0.09 -0.04 1.64 0.97 2k6vA30 LEU 30 HG -0.07 0.06 -0.22 -0.04 1.64 1.38 2k6vA30 LEU 30 HD13 0.03 0.01 -0.16 -0.04 0.93 0.77 2k6vA30 LEU 30 HD23 0.16 0.02 -0.31 -0.04 0.89 0.72 2k6vA30 SER 31 H -0.13 0.05 -0.08 -0.55 8.46 7.75 2k6vA30 SER 31 HA -0.05 0.12 0.42 -0.75 4.49 4.23 2k6vA30 SER 31 HB2 -0.05 0.03 0.10 -0.04 3.95 3.99 2k6vA30 SER 31 HB3 -0.06 -0.03 0.02 -0.04 3.93 3.82 2k6vA30 GLN 32 H -0.12 0.34 -0.52 -0.55 8.47 7.62 2k6vA30 GLN 32 HA -0.27 0.06 0.30 -0.75 4.36 3.69 2k6vA30 GLN 32 HB2 -0.48 0.16 0.05 -0.04 2.15 1.85 2k6vA30 GLN 32 HB3 -0.62 0.02 0.10 -0.04 2.02 1.48 2k6vA30 GLN 32 HG2 -0.16 0.03 0.02 -0.04 2.40 2.25 2k6vA30 GLN 32 HG3 -0.12 -0.12 0.03 -0.04 2.39 2.14 2k6vA30 GLN 32 HE21 -0.14 0.06 0.00 -0.04 6.97 6.85 2k6vA30 GLN 32 HE22 0.02 0.06 0.05 -0.04 7.69 7.78 2k6vA30 PHE 33 H -0.03 0.40 -0.67 -0.55 8.34 7.48 2k6vA30 PHE 33 HA 0.00 0.15 0.56 -0.75 4.62 4.58 2k6vA30 PHE 33 HB2 -0.02 0.02 -0.10 -0.04 3.15 3.01 2k6vA30 PHE 33 HB3 0.01 0.03 0.01 -0.04 3.06 3.06 2k6vA30 PHE 33 HD2 -0.01 0.02 -0.14 -0.04 7.28 7.10 2k6vA30 PHE 33 HE2 0.03 -0.03 -0.16 -0.04 7.38 7.18 2k6vA30 PHE 33 HZ 0.04 -0.03 -0.14 -0.04 7.32 7.14 2k6vA30 GLN 34 H 0.00 0.40 -0.01 -0.55 8.47 8.31 2k6vA30 GLN 34 HA 0.05 0.02 0.34 -0.75 4.36 4.02 2k6vA30 GLN 34 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 2k6vA30 GLN 34 HB3 -0.01 -0.06 0.16 -0.04 2.02 2.07 2k6vA30 GLN 34 HG2 -0.02 0.11 0.15 -0.04 2.40 2.59 2k6vA30 GLN 34 HG3 -0.00 0.02 -0.13 -0.04 2.39 2.24 2k6vA30 GLN 34 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.90 2k6vA30 GLN 34 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.58 2k6vA30 ASP 35 H 0.02 0.10 -0.27 -0.55 8.40 7.70 2k6vA30 ASP 35 HA 0.03 0.05 0.34 -0.75 4.63 4.30 2k6vA30 ASP 35 HB2 0.00 -0.05 0.04 -0.04 2.71 2.66 2k6vA30 ASP 35 HB3 0.02 0.04 -0.06 -0.04 2.70 2.65 2k6vA30 LYS 36 H 0.08 0.23 -0.68 -0.55 8.42 7.49 2k6vA30 LYS 36 HA 0.06 0.17 0.87 -0.75 4.32 4.67 2k6vA30 LYS 36 HB2 0.13 0.07 -0.07 -0.04 1.87 1.96 2k6vA30 LYS 36 HB3 0.09 0.25 0.07 -0.04 1.79 2.16 2k6vA30 LYS 36 HG2 0.10 -0.20 -0.27 -0.04 1.46 1.05 2k6vA30 LYS 36 HG3 0.17 -0.05 -0.11 -0.04 1.46 1.43 2k6vA30 LYS 36 HD2 0.09 -0.06 -0.04 -0.04 1.69 1.64 2k6vA30 LYS 36 HD3 0.08 0.03 -0.06 -0.04 1.68 1.69 2k6vA30 LYS 36 HE2 0.05 0.13 0.12 -0.04 2.99 3.25 2k6vA30 LYS 36 HE3 0.05 0.14 0.08 -0.04 2.99 3.23 2k6vA30 VAL 37 H 0.06 0.94 0.46 -0.55 8.24 9.14 2k6vA30 VAL 37 HA 0.06 0.20 0.92 -0.75 4.13 4.56 2k6vA30 VAL 37 HB 0.05 -0.08 0.06 -0.04 2.12 2.10 2k6vA30 VAL 37 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.93 2k6vA30 VAL 37 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 2k6vA30 VAL 38 H 0.06 0.80 0.33 -0.55 8.24 8.89 2k6vA30 VAL 38 HA -0.01 0.23 0.89 -0.75 4.13 4.48 2k6vA30 VAL 38 HB -0.07 -0.06 -0.12 -0.04 2.12 1.83 2k6vA30 VAL 38 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 2k6vA30 VAL 38 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 2k6vA30 LEU 39 H -0.07 0.61 0.32 -0.55 8.37 8.68 2k6vA30 LEU 39 HA 0.03 0.16 0.87 -0.75 4.35 4.66 2k6vA30 LEU 39 HB2 -0.12 0.06 0.19 -0.04 1.64 1.73 2k6vA30 LEU 39 HB3 -0.07 -0.06 -0.01 -0.04 1.64 1.47 2k6vA30 LEU 39 HG 0.00 0.03 -0.17 -0.04 1.64 1.46 2k6vA30 LEU 39 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.71 2k6vA30 LEU 39 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 2k6vA30 LEU 40 H 0.06 0.66 0.30 -0.55 8.37 8.85 2k6vA30 LEU 40 HA -0.03 0.30 0.91 -0.75 4.35 4.78 2k6vA30 LEU 40 HB2 -0.03 -0.01 -0.06 -0.04 1.64 1.51 2k6vA30 LEU 40 HB3 -0.06 0.04 0.13 -0.04 1.64 1.70 2k6vA30 LEU 40 HG -0.44 -0.02 -0.21 -0.04 1.64 0.93 2k6vA30 LEU 40 HD13 -0.06 0.03 -0.12 -0.04 0.93 0.74 2k6vA30 LEU 40 HD23 -0.55 -0.01 -0.14 -0.04 0.89 0.15 2k6vA30 PHE 41 H 0.00 0.52 0.33 -0.55 8.34 8.64 2k6vA30 PHE 41 HA 0.15 0.22 0.90 -0.75 4.62 5.13 2k6vA30 PHE 41 HB2 0.06 0.02 -0.31 -0.04 3.15 2.87 2k6vA30 PHE 41 HB3 0.15 -0.01 -0.03 -0.04 3.06 3.12 2k6vA30 PHE 41 HD2 0.17 0.09 -0.22 -0.04 7.28 7.28 2k6vA30 PHE 41 HE2 0.02 0.13 -0.15 -0.04 7.38 7.33 2k6vA30 PHE 41 HZ -0.02 -0.07 -0.11 -0.04 7.32 7.09 2k6vA30 PHE 42 H 0.25 0.38 0.13 -0.55 8.34 8.54 2k6vA30 PHE 42 HA -0.38 0.24 0.83 -0.75 4.62 4.56 2k6vA30 PHE 42 HB2 0.10 0.09 0.27 -0.04 3.15 3.57 2k6vA30 PHE 42 HB3 -0.11 -0.03 0.02 -0.04 3.06 2.90 2k6vA30 PHE 42 HD2 0.09 0.08 -0.03 -0.04 7.28 7.37 2k6vA30 PHE 42 HE2 -0.40 0.00 -0.15 -0.04 7.38 6.78 2k6vA30 PHE 42 HZ -0.11 0.05 -0.22 -0.04 7.32 7.00 2k6vA30 GLY 43 H -0.66 0.77 0.34 -0.55 8.43 8.33 2k6vA30 GLY 43 HA2 -0.42 0.13 0.67 -0.51 4.01 3.88 2k6vA30 GLY 43 HA3 -0.48 0.02 0.12 -0.51 4.01 3.16 2k6vA30 PHE 44 H -0.33 0.29 0.07 -0.55 8.34 7.82 2k6vA30 PHE 44 HA -0.04 0.02 0.35 -0.75 4.62 4.20 2k6vA30 PHE 44 HB2 -0.01 -0.05 -0.00 -0.04 3.15 3.04 2k6vA30 PHE 44 HB3 -0.10 0.03 0.13 -0.04 3.06 3.08 2k6vA30 PHE 44 HD2 -0.06 -0.02 -0.48 -0.04 7.28 6.68 2k6vA30 PHE 44 HE2 0.04 0.12 -0.10 -0.04 7.38 7.40 2k6vA30 PHE 44 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 2k6vA30 THR 45 H 0.24 0.14 0.05 -0.55 8.28 8.17 2k6vA30 THR 45 HA 0.29 0.12 0.36 -0.75 4.39 4.41 2k6vA30 THR 45 HB 0.26 0.09 0.04 -0.04 4.32 4.67 2k6vA30 THR 45 HG23 0.28 0.01 -0.18 -0.04 1.22 1.29 2k6vA30 ARG 46 H 0.29 -0.02 -0.25 -0.55 8.46 7.92 2k6vA30 ARG 46 HA 0.16 0.17 0.52 -0.75 4.34 4.44 2k6vA30 ARG 46 HB2 0.11 -0.04 0.05 -0.04 1.90 1.99 2k6vA30 ARG 46 HB3 0.19 -0.04 0.08 -0.04 1.80 1.99 2k6vA30 ARG 46 HG2 0.09 0.04 0.10 -0.04 1.67 1.85 2k6vA30 ARG 46 HG3 0.06 0.03 0.05 -0.04 1.67 1.76 2k6vA30 ARG 46 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.14 2k6vA30 ARG 46 HD3 -0.06 -0.02 0.06 -0.04 3.22 3.15 2k6vA30 CYS 47 H 0.14 0.44 -0.61 -0.55 8.50 7.93 2k6vA30 CYS 47 HA -0.10 0.00 0.46 -0.75 4.58 4.18 2k6vA30 CYS 47 HB2 -0.15 -0.24 -0.12 -0.04 2.97 2.42 2k6vA30 CYS 47 HB3 -0.29 0.15 0.06 -0.04 2.97 2.85 2k6vA30 PRO 48 HA 0.05 0.24 0.71 -0.51 4.44 4.93 2k6vA30 PRO 48 HB2 0.03 -0.05 0.22 -0.04 2.28 2.44 2k6vA30 PRO 48 HB3 0.05 0.12 0.17 -0.04 2.02 2.32 2k6vA30 PRO 48 HG2 0.01 -0.22 0.20 -0.04 2.03 1.98 2k6vA30 PRO 48 HG3 0.06 0.11 0.13 -0.04 2.03 2.29 2k6vA30 PRO 48 HD2 -0.08 0.01 0.16 -0.04 3.68 3.72 2k6vA30 PRO 48 HD3 0.09 0.22 0.15 -0.04 3.65 4.07 2k6vA30 ASP 49 H 0.01 0.01 0.17 -0.55 8.40 8.05 2k6vA30 ASP 49 HA 0.03 0.26 0.44 -0.75 4.63 4.61 2k6vA30 ASP 49 HB2 0.02 0.06 -0.02 -0.04 2.71 2.72 2k6vA30 ASP 49 HB3 0.02 0.11 -0.07 -0.04 2.70 2.72 2k6vA30 VAL 50 H 0.01 0.08 0.18 -0.55 8.24 7.96 2k6vA30 VAL 50 HA 0.00 0.06 0.39 -0.75 4.13 3.83 2k6vA30 VAL 50 HB 0.02 0.03 0.20 -0.04 2.12 2.32 2k6vA30 VAL 50 HG13 -0.00 0.00 0.07 -0.04 0.97 1.00 2k6vA30 VAL 50 HG23 0.06 0.02 0.04 -0.04 0.95 1.03 2k6vA30 CYS 51 H -0.04 0.05 -0.38 -0.55 8.50 7.57 2k6vA30 CYS 51 HA 0.23 0.06 0.33 -0.75 4.58 4.45 2k6vA30 CYS 51 HB2 -0.22 -0.06 0.04 -0.04 2.97 2.70 2k6vA30 CYS 51 HB3 -0.18 0.13 0.02 -0.04 2.97 2.90 2k6vA30 PRO 52 HA -0.25 0.09 0.40 -0.51 4.44 4.17 2k6vA30 PRO 52 HB2 0.23 0.04 -0.03 -0.04 2.28 2.48 2k6vA30 PRO 52 HB3 -0.10 0.05 0.06 -0.04 2.02 1.99 2k6vA30 PRO 52 HG2 0.03 0.08 0.16 -0.04 2.03 2.26 2k6vA30 PRO 52 HG3 0.08 0.13 0.08 -0.04 2.03 2.27 2k6vA30 PRO 52 HD2 -0.06 -0.14 -0.16 -0.04 3.68 3.28 2k6vA30 PRO 52 HD3 -0.22 0.12 0.02 -0.04 3.65 3.54 2k6vA30 THR 53 H -0.03 0.65 -0.14 -0.55 8.28 8.21 2k6vA30 THR 53 HA -0.02 0.08 0.40 -0.75 4.39 4.10 2k6vA30 THR 53 HB 0.00 0.07 0.01 -0.04 4.32 4.36 2k6vA30 THR 53 HG23 -0.03 -0.03 -0.12 -0.04 1.22 1.01 2k6vA30 THR 54 H -0.10 0.53 -0.10 -0.55 8.28 8.05 2k6vA30 THR 54 HA -0.21 -0.04 0.47 -0.75 4.39 3.86 2k6vA30 THR 54 HB -0.19 0.24 0.21 -0.04 4.32 4.54 2k6vA30 THR 54 HG23 -0.84 -0.02 -0.16 -0.04 1.22 0.16 2k6vA30 LEU 55 H -0.36 0.45 -0.18 -0.55 8.37 7.74 2k6vA30 LEU 55 HA -0.31 -0.01 0.33 -0.75 4.35 3.60 2k6vA30 LEU 55 HB2 -1.51 0.13 0.10 -0.04 1.64 0.32 2k6vA30 LEU 55 HB3 -1.07 0.02 -0.01 -0.04 1.64 0.54 2k6vA30 LEU 55 HG -0.18 0.10 -0.02 -0.04 1.64 1.50 2k6vA30 LEU 55 HD13 -0.64 0.00 -0.11 -0.04 0.93 0.14 2k6vA30 LEU 55 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.89 2k6vA30 LEU 56 H -0.47 0.42 -0.30 -0.55 8.37 7.47 2k6vA30 LEU 56 HA 0.06 0.07 0.52 -0.75 4.35 4.24 2k6vA30 LEU 56 HB2 0.10 0.13 0.14 -0.04 1.64 1.97 2k6vA30 LEU 56 HB3 -0.00 0.03 0.13 -0.04 1.64 1.75 2k6vA30 LEU 56 HG 0.30 0.04 0.03 -0.04 1.64 1.98 2k6vA30 LEU 56 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 2k6vA30 LEU 56 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 2k6vA30 ALA 57 H -0.13 0.60 -0.01 -0.55 8.40 8.31 2k6vA30 ALA 57 HA -0.06 -0.01 0.37 -0.75 4.34 3.90 2k6vA30 ALA 57 HB3 -0.11 0.00 0.13 -0.04 1.41 1.39 2k6vA30 LEU 58 H -0.18 0.61 -0.15 -0.55 8.37 8.11 2k6vA30 LEU 58 HA -0.12 0.01 0.43 -0.75 4.35 3.92 2k6vA30 LEU 58 HB2 -0.16 0.10 0.09 -0.04 1.64 1.63 2k6vA30 LEU 58 HB3 -0.13 -0.02 -0.08 -0.04 1.64 1.37 2k6vA30 LEU 58 HG -0.27 0.10 -0.09 -0.04 1.64 1.35 2k6vA30 LEU 58 HD13 -0.28 -0.03 -0.18 -0.04 0.93 0.40 2k6vA30 LEU 58 HD23 -0.20 -0.01 -0.07 -0.04 0.89 0.57 2k6vA30 LYS 59 H -0.06 0.68 -0.09 -0.55 8.42 8.39 2k6vA30 LYS 59 HA -0.04 -0.03 0.29 -0.75 4.32 3.79 2k6vA30 LYS 59 HB2 0.05 -0.04 0.02 -0.04 1.87 1.86 2k6vA30 LYS 59 HB3 0.16 0.08 0.10 -0.04 1.79 2.09 2k6vA30 LYS 59 HG2 0.29 -0.04 0.03 -0.04 1.46 1.70 2k6vA30 LYS 59 HG3 0.09 0.11 0.12 -0.04 1.46 1.74 2k6vA30 LYS 59 HD2 0.07 -0.12 -0.25 -0.04 1.69 1.35 2k6vA30 LYS 59 HD3 0.15 0.12 -0.05 -0.04 1.68 1.87 2k6vA30 LYS 59 HE2 0.17 0.07 0.11 -0.04 2.99 3.30 2k6vA30 LYS 59 HE3 0.11 -0.08 -0.00 -0.04 2.99 2.98 2k6vA30 ARG 60 H -0.00 0.51 -0.30 -0.55 8.46 8.11 2k6vA30 ARG 60 HA 0.02 0.01 0.41 -0.75 4.34 4.03 2k6vA30 ARG 60 HB2 -0.02 0.18 0.10 -0.04 1.90 2.12 2k6vA30 ARG 60 HB3 -0.01 -0.09 0.03 -0.04 1.80 1.69 2k6vA30 ARG 60 HG2 0.03 0.06 0.04 -0.04 1.67 1.76 2k6vA30 ARG 60 HG3 0.00 -0.07 -0.06 -0.04 1.67 1.51 2k6vA30 ARG 60 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 2k6vA30 ARG 60 HD3 0.00 -0.05 0.00 -0.04 3.22 3.14 2k6vA30 ALA 61 H -0.02 0.49 -0.37 -0.55 8.40 7.96 2k6vA30 ALA 61 HA -0.03 0.01 0.53 -0.75 4.34 4.10 2k6vA30 ALA 61 HB3 -0.04 0.02 0.04 -0.04 1.41 1.40 2k6vA30 TYR 62 H 0.08 0.30 -0.07 -0.55 8.29 8.05 2k6vA30 TYR 62 HA -0.07 0.02 0.35 -0.75 4.56 4.10 2k6vA30 TYR 62 HB2 -0.13 -0.03 0.03 -0.04 3.06 2.89 2k6vA30 TYR 62 HB3 -0.18 0.15 0.14 -0.04 2.98 3.06 2k6vA30 TYR 62 HD2 -0.17 0.02 -0.20 -0.04 7.15 6.76 2k6vA30 TYR 62 HE2 0.02 0.15 0.02 -0.04 6.85 7.00 2k6vA30 GLU 63 H 0.11 0.47 -0.21 -0.55 8.60 8.43 2k6vA30 GLU 63 HA 0.05 0.01 0.39 -0.75 4.29 3.99 2k6vA30 GLU 63 HB2 0.04 0.08 0.07 -0.04 2.09 2.24 2k6vA30 GLU 63 HB3 0.04 -0.06 0.04 -0.04 1.99 1.96 2k6vA30 GLU 63 HG2 0.11 -0.05 0.03 -0.04 2.34 2.38 2k6vA30 GLU 63 HG3 0.09 0.12 0.01 -0.04 2.34 2.52 2k6vA30 LYS 64 H -0.03 0.31 -0.59 -0.55 8.42 7.56 2k6vA30 LYS 64 HA -0.04 0.04 0.67 -0.75 4.32 4.24 2k6vA30 LYS 64 HB2 -0.03 0.06 0.07 -0.04 1.87 1.93 2k6vA30 LYS 64 HB3 -0.04 0.13 0.11 -0.04 1.79 1.94 2k6vA30 LYS 64 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 2k6vA30 LYS 64 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.42 2k6vA30 LYS 64 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2k6vA30 LYS 64 HD3 -0.04 -0.07 -0.00 -0.04 1.68 1.53 2k6vA30 LYS 64 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.89 2k6vA30 LYS 64 HE3 -0.03 0.16 -0.02 -0.04 2.99 3.06 2k6vA30 LEU 65 H -0.13 0.32 -0.18 -0.55 8.37 7.83 2k6vA30 LEU 65 HA -0.09 0.05 0.67 -0.75 4.35 4.22 2k6vA30 LEU 65 HB2 -0.27 0.15 0.08 -0.04 1.64 1.55 2k6vA30 LEU 65 HB3 -0.15 -0.07 -0.00 -0.04 1.64 1.38 2k6vA30 LEU 65 HG -0.09 0.17 -0.06 -0.04 1.64 1.61 2k6vA30 LEU 65 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.63 2k6vA30 LEU 65 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 2k6vA30 PRO 66 HA -0.07 0.19 0.53 -0.51 4.44 4.59 2k6vA30 PRO 66 HB2 -0.04 -0.12 0.06 -0.04 2.28 2.13 2k6vA30 PRO 66 HB3 -0.04 0.09 0.13 -0.04 2.02 2.16 2k6vA30 PRO 66 HG2 -0.06 -0.15 0.08 -0.04 2.03 1.86 2k6vA30 PRO 66 HG3 -0.05 0.09 0.09 -0.04 2.03 2.12 2k6vA30 PRO 66 HD2 -0.08 0.08 0.23 -0.04 3.68 3.87 2k6vA30 PRO 66 HD3 -0.06 0.21 0.23 -0.04 3.65 3.99 2k6vA30 PRO 67 HA -0.10 0.14 0.33 -0.51 4.44 4.30 2k6vA30 PRO 67 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 2k6vA30 PRO 67 HB3 -0.02 0.08 0.14 -0.04 2.02 2.18 2k6vA30 PRO 67 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.07 2k6vA30 PRO 67 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2k6vA30 PRO 67 HD2 -0.04 0.07 0.25 -0.04 3.68 3.92 2k6vA30 PRO 67 HD3 -0.04 0.24 0.23 -0.04 3.65 4.03 2k6vA30 LYS 68 H -0.04 0.09 -0.41 -0.55 8.42 7.50 2k6vA30 LYS 68 HA -0.01 0.11 0.37 -0.75 4.32 4.04 2k6vA30 LYS 68 HB2 -0.02 -0.05 0.06 -0.04 1.87 1.82 2k6vA30 LYS 68 HB3 -0.02 0.07 -0.05 -0.04 1.79 1.75 2k6vA30 LYS 68 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2k6vA30 LYS 68 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 2k6vA30 LYS 68 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 2k6vA30 LYS 68 HD3 -0.00 0.04 0.10 -0.04 1.68 1.78 2k6vA30 LYS 68 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 2k6vA30 LYS 68 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 2k6vA30 ALA 69 H -0.06 0.25 -0.27 -0.55 8.40 7.77 2k6vA30 ALA 69 HA -0.03 0.12 0.74 -0.75 4.34 4.42 2k6vA30 ALA 69 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 2k6vA30 GLN 70 H -0.14 0.34 -0.14 -0.55 8.47 7.98 2k6vA30 GLN 70 HA -0.21 0.04 0.34 -0.75 4.36 3.77 2k6vA30 GLN 70 HB2 -0.14 0.05 0.18 -0.04 2.15 2.20 2k6vA30 GLN 70 HB3 -0.21 0.00 0.06 -0.04 2.02 1.83 2k6vA30 GLN 70 HG2 -1.46 0.01 -0.00 -0.04 2.40 0.91 2k6vA30 GLN 70 HG3 -0.42 0.10 -0.23 -0.04 2.39 1.80 2k6vA30 GLN 70 HE21 -0.30 0.50 -0.04 -0.04 6.97 7.09 2k6vA30 GLN 70 HE22 -0.13 -0.13 -0.03 -0.04 7.69 7.36 2k6vA30 GLU 71 H -0.00 0.34 -0.22 -0.55 8.60 8.17 2k6vA30 GLU 71 HA 0.07 -0.00 0.32 -0.75 4.29 3.92 2k6vA30 GLU 71 HB2 0.02 0.09 -0.11 -0.04 2.09 2.05 2k6vA30 GLU 71 HB3 0.04 -0.06 0.08 -0.04 1.99 2.00 2k6vA30 GLU 71 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 2k6vA30 GLU 71 HG3 0.00 0.05 0.05 -0.04 2.34 2.39 2k6vA30 ARG 72 H 0.03 0.44 -0.66 -0.55 8.46 7.72 2k6vA30 ARG 72 HA 0.05 0.07 0.75 -0.75 4.34 4.45 2k6vA30 ARG 72 HB2 0.02 0.14 0.07 -0.04 1.90 2.09 2k6vA30 ARG 72 HB3 0.03 -0.09 0.16 -0.04 1.80 1.87 2k6vA30 ARG 72 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 2k6vA30 ARG 72 HG3 0.01 0.06 -0.00 -0.04 1.67 1.70 2k6vA30 ARG 72 HD2 0.01 -0.04 0.08 -0.04 3.22 3.23 2k6vA30 ARG 72 HD3 0.02 -0.01 0.06 -0.04 3.22 3.25 2k6vA30 VAL 73 H 0.09 0.67 0.06 -0.55 8.24 8.52 2k6vA30 VAL 73 HA 0.06 0.29 0.86 -0.75 4.13 4.59 2k6vA30 VAL 73 HB 0.17 -0.01 0.11 -0.04 2.12 2.36 2k6vA30 VAL 73 HG13 0.10 -0.03 -0.16 -0.04 0.97 0.83 2k6vA30 VAL 73 HG23 0.02 0.02 -0.17 -0.04 0.95 0.78 2k6vA30 GLN 74 H 0.01 0.43 0.39 -0.55 8.47 8.75 2k6vA30 GLN 74 HA -0.08 0.18 0.71 -0.75 4.36 4.42 2k6vA30 GLN 74 HB2 -0.06 -0.04 -0.02 -0.04 2.15 1.99 2k6vA30 GLN 74 HB3 -0.12 0.01 0.10 -0.04 2.02 1.97 2k6vA30 GLN 74 HG2 0.08 0.09 -0.02 -0.04 2.40 2.50 2k6vA30 GLN 74 HG3 0.09 0.01 -0.53 -0.04 2.39 1.93 2k6vA30 GLN 74 HE21 0.08 0.04 -0.04 -0.04 6.97 7.01 2k6vA30 GLN 74 HE22 0.27 -0.05 -0.07 -0.04 7.69 7.79 2k6vA30 VAL 75 H -0.32 0.47 0.27 -0.55 8.24 8.10 2k6vA30 VAL 75 HA -0.29 0.15 1.04 -0.75 4.13 4.27 2k6vA30 VAL 75 HB -1.98 -0.01 0.02 -0.04 2.12 0.12 2k6vA30 VAL 75 HG13 -0.41 -0.01 -0.06 -0.04 0.97 0.45 2k6vA30 VAL 75 HG23 -0.54 0.02 -0.22 -0.04 0.95 0.17 2k6vA30 ILE 76 H -0.14 0.76 0.26 -0.55 8.25 8.59 2k6vA30 ILE 76 HA -0.04 0.19 0.96 -0.75 4.18 4.53 2k6vA30 ILE 76 HB -0.08 -0.02 -0.02 -0.04 1.89 1.73 2k6vA30 ILE 76 HG12 -0.41 0.10 -0.27 -0.04 1.49 0.86 2k6vA30 ILE 76 HG13 -0.32 -0.04 -0.56 -0.04 1.21 0.26 2k6vA30 ILE 76 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.64 2k6vA30 ILE 76 HD13 -0.77 -0.00 -0.22 -0.04 0.88 -0.16 2k6vA30 PHE 77 H 0.21 0.74 0.30 -0.55 8.34 9.03 2k6vA30 PHE 77 HA -0.01 0.16 0.81 -0.75 4.62 4.83 2k6vA30 PHE 77 HB2 0.27 0.03 -0.05 -0.04 3.15 3.36 2k6vA30 PHE 77 HB3 0.11 -0.02 0.14 -0.04 3.06 3.25 2k6vA30 PHE 77 HD2 0.08 -0.01 -0.14 -0.04 7.28 7.17 2k6vA30 PHE 77 HE2 -0.12 -0.05 -0.21 -0.04 7.38 6.96 2k6vA30 PHE 77 HZ -0.20 -0.12 -0.28 -0.04 7.32 6.68 2k6vA30 VAL 78 H -0.56 0.77 0.35 -0.55 8.24 8.25 2k6vA30 VAL 78 HA -0.37 0.20 0.90 -0.75 4.13 4.10 2k6vA30 VAL 78 HB -1.08 0.01 0.08 -0.04 2.12 1.09 2k6vA30 VAL 78 HG13 -0.34 -0.02 -0.16 -0.04 0.97 0.42 2k6vA30 VAL 78 HG23 -0.61 0.00 -0.18 -0.04 0.95 0.11 2k6vA30 SER 79 H -0.32 0.85 0.34 -0.55 8.46 8.79 2k6vA30 SER 79 HA -0.43 0.24 0.74 -0.75 4.49 4.28 2k6vA30 SER 79 HB2 -0.10 0.11 0.04 -0.04 3.95 3.95 2k6vA30 SER 79 HB3 -0.06 -0.03 -0.03 -0.04 3.93 3.77 2k6vA30 VAL 80 H -0.17 0.64 0.33 -0.55 8.24 8.50 2k6vA30 VAL 80 HA -0.20 0.11 -0.09 -0.75 4.13 3.20 2k6vA30 VAL 80 HB -0.48 -0.03 -0.03 -0.04 2.12 1.54 2k6vA30 VAL 80 HG13 -0.58 0.06 -0.10 -0.04 0.97 0.31 2k6vA30 VAL 80 HG23 -0.21 0.00 -0.18 -0.04 0.95 0.52 2k6vA30 ASP 81 H -0.09 0.11 -0.06 -0.55 8.40 7.82 2k6vA30 ASP 81 HA -0.10 0.25 0.84 -0.75 4.63 4.86 2k6vA30 ASP 81 HB2 -0.10 0.07 -0.05 -0.04 2.71 2.59 2k6vA30 ASP 81 HB3 -0.05 -0.05 0.12 -0.04 2.70 2.68 2k6vA30 PRO 82 HA -0.01 0.12 0.24 -0.51 4.44 4.28 2k6vA30 PRO 82 HB2 -0.01 -0.02 -0.10 -0.04 2.28 2.11 2k6vA30 PRO 82 HB3 -0.03 0.06 -0.01 -0.04 2.02 2.00 2k6vA30 PRO 82 HG2 -0.03 -0.02 0.00 -0.04 2.03 1.93 2k6vA30 PRO 82 HG3 -0.05 0.06 -0.03 -0.04 2.03 1.97 2k6vA30 PRO 82 HD2 -0.10 0.11 0.16 -0.04 3.68 3.82 2k6vA30 PRO 82 HD3 -0.11 0.25 -0.15 -0.04 3.65 3.60 2k6vA30 GLU 83 H 0.02 0.08 -0.47 -0.55 8.60 7.70 2k6vA30 GLU 83 HA 0.04 0.16 0.56 -0.75 4.29 4.30 2k6vA30 GLU 83 HB2 0.11 -0.02 -0.02 -0.04 2.09 2.12 2k6vA30 GLU 83 HB3 0.07 0.06 0.11 -0.04 1.99 2.19 2k6vA30 GLU 83 HG2 0.04 0.04 -0.01 -0.04 2.34 2.38 2k6vA30 GLU 83 HG3 0.02 -0.07 -0.11 -0.04 2.34 2.14 2k6vA30 ARG 84 H 0.04 0.03 -0.62 -0.55 8.46 7.35 2k6vA30 ARG 84 HA 0.05 0.15 0.58 -0.75 4.34 4.36 2k6vA30 ARG 84 HB2 0.12 -0.06 -0.44 -0.04 1.90 1.47 2k6vA30 ARG 84 HB3 0.02 -0.04 -0.10 -0.04 1.80 1.64 2k6vA30 ARG 84 HG2 -0.09 -0.02 -0.03 -0.04 1.67 1.48 2k6vA30 ARG 84 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.68 2k6vA30 ARG 84 HD2 0.05 0.09 0.19 -0.04 3.22 3.52 2k6vA30 ARG 84 HD3 0.14 -0.01 -0.03 -0.04 3.22 3.28 2k6vA30 ASP 85 H 0.02 0.50 0.15 -0.55 8.40 8.53 2k6vA30 ASP 85 HA 0.06 0.15 0.64 -0.75 4.63 4.73 2k6vA30 ASP 85 HB2 0.04 0.04 0.07 -0.04 2.71 2.81 2k6vA30 ASP 85 HB3 0.02 -0.02 0.05 -0.04 2.70 2.71 2k6vA30 PRO 86 HA 0.02 0.16 0.19 -0.51 4.44 4.30 2k6vA30 PRO 86 HB2 0.02 -0.04 -0.00 -0.04 2.28 2.22 2k6vA30 PRO 86 HB3 0.02 0.11 0.03 -0.04 2.02 2.13 2k6vA30 PRO 86 HG2 0.03 -0.13 0.04 -0.04 2.03 1.93 2k6vA30 PRO 86 HG3 0.02 0.11 -0.01 -0.04 2.03 2.11 2k6vA30 PRO 86 HD2 0.04 0.14 0.15 -0.04 3.68 3.98 2k6vA30 PRO 86 HD3 0.03 0.15 -0.44 -0.04 3.65 3.36 2k6vA30 PRO 87 HA 0.04 0.06 0.06 -0.51 4.44 4.10 2k6vA30 PRO 87 HB2 0.04 -0.01 -0.10 -0.04 2.28 2.17 2k6vA30 PRO 87 HB3 0.03 0.03 0.14 -0.04 2.02 2.17 2k6vA30 PRO 87 HG2 0.03 -0.04 0.02 -0.04 2.03 1.99 2k6vA30 PRO 87 HG3 0.02 0.10 0.03 -0.04 2.03 2.15 2k6vA30 PRO 87 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 2k6vA30 PRO 87 HD3 0.02 0.31 0.23 -0.04 3.65 4.17 2k6vA30 GLU 88 H 0.03 0.14 -0.15 -0.55 8.60 8.08 2k6vA30 GLU 88 HA 0.04 0.12 0.54 -0.75 4.29 4.23 2k6vA30 GLU 88 HB2 0.02 -0.03 0.06 -0.04 2.09 2.11 2k6vA30 GLU 88 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 2k6vA30 GLU 88 HG2 0.03 0.06 0.09 -0.04 2.34 2.48 2k6vA30 GLU 88 HG3 0.02 -0.04 0.05 -0.04 2.34 2.34 2k6vA30 VAL 89 H 0.05 0.33 -0.20 -0.55 8.24 7.87 2k6vA30 VAL 89 HA 0.03 0.07 0.35 -0.75 4.13 3.83 2k6vA30 VAL 89 HB 0.06 0.08 0.05 -0.04 2.12 2.26 2k6vA30 VAL 89 HG13 0.05 0.00 -0.04 -0.04 0.97 0.94 2k6vA30 VAL 89 HG23 0.02 -0.00 0.00 -0.04 0.95 0.93 2k6vA30 ALA 90 H 0.10 0.47 -0.26 -0.55 8.40 8.17 2k6vA30 ALA 90 HA 0.30 -0.02 0.40 -0.75 4.34 4.27 2k6vA30 ALA 90 HB3 0.17 0.05 -0.14 -0.04 1.41 1.45 2k6vA30 ASP 91 H 0.11 0.53 -0.22 -0.55 8.40 8.28 2k6vA30 ASP 91 HA 0.12 -0.04 0.35 -0.75 4.63 4.30 2k6vA30 ASP 91 HB2 0.09 0.15 0.26 -0.04 2.71 3.17 2k6vA30 ASP 91 HB3 0.06 0.08 0.24 -0.04 2.70 3.04 2k6vA30 ARG 92 H 0.04 0.58 -0.10 -0.55 8.46 8.42 2k6vA30 ARG 92 HA -0.03 0.06 0.41 -0.75 4.34 4.03 2k6vA30 ARG 92 HB2 -0.02 0.04 0.10 -0.04 1.90 1.98 2k6vA30 ARG 92 HB3 -0.05 -0.02 0.03 -0.04 1.80 1.72 2k6vA30 ARG 92 HG2 0.00 -0.00 0.08 -0.04 1.67 1.71 2k6vA30 ARG 92 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.55 2k6vA30 ARG 92 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2k6vA30 ARG 92 HD3 -0.02 0.01 0.00 -0.04 3.22 3.16 2k6vA30 TYR 93 H 0.09 0.39 -0.19 -0.55 8.29 8.03 2k6vA30 TYR 93 HA -0.17 0.07 0.50 -0.75 4.56 4.20 2k6vA30 TYR 93 HB2 -0.04 0.08 0.13 -0.04 3.06 3.18 2k6vA30 TYR 93 HB3 -0.11 0.00 0.05 -0.04 2.98 2.88 2k6vA30 TYR 93 HD2 -0.08 -0.04 0.07 -0.04 7.15 7.06 2k6vA30 TYR 93 HE2 -0.02 0.09 0.06 -0.04 6.85 6.93 2k6vA30 ALA 94 H -0.06 0.52 -0.15 -0.55 8.40 8.16 2k6vA30 ALA 94 HA -0.59 -0.01 0.40 -0.75 4.34 3.39 2k6vA30 ALA 94 HB3 0.03 0.00 -0.04 -0.04 1.41 1.36 2k6vA30 LYS 95 H -0.11 0.62 -0.13 -0.55 8.42 8.24 2k6vA30 LYS 95 HA -0.11 0.24 0.35 -0.75 4.32 4.05 2k6vA30 LYS 95 HB2 -0.05 0.12 0.18 -0.04 1.87 2.08 2k6vA30 LYS 95 HB3 -0.08 -0.06 -0.10 -0.04 1.79 1.52 2k6vA30 LYS 95 HG2 -0.02 -0.09 0.04 -0.04 1.46 1.35 2k6vA30 LYS 95 HG3 -0.02 -0.00 0.12 -0.04 1.46 1.52 2k6vA30 LYS 95 HD2 0.08 -0.04 0.03 -0.04 1.69 1.72 2k6vA30 LYS 95 HD3 0.03 -0.03 0.02 -0.04 1.68 1.65 2k6vA30 LYS 95 HE2 0.02 -0.13 0.08 -0.04 2.99 2.92 2k6vA30 LYS 95 HE3 0.04 0.29 0.22 -0.04 2.99 3.51 2k6vA30 ALA 96 H -0.22 0.32 -0.45 -0.55 8.40 7.50 2k6vA30 ALA 96 HA -0.23 -0.02 0.30 -0.75 4.34 3.64 2k6vA30 ALA 96 HB3 -0.33 0.03 0.09 -0.04 1.41 1.16 2k6vA30 PHE 97 H -0.48 0.34 -0.47 -0.55 8.34 7.18 2k6vA30 PHE 97 HA -0.07 0.03 0.64 -0.75 4.62 4.47 2k6vA30 PHE 97 HB2 -0.66 0.21 0.08 -0.04 3.15 2.74 2k6vA30 PHE 97 HB3 -0.02 -0.05 -0.06 -0.04 3.06 2.89 2k6vA30 PHE 97 HD2 -0.35 0.10 0.01 -0.04 7.28 7.01 2k6vA30 PHE 97 HE2 -0.24 -0.05 -0.06 -0.04 7.38 6.99 2k6vA30 PHE 97 HZ -0.13 -0.15 0.01 -0.04 7.32 7.01 2k6vA30 HIS 98 H -0.05 0.37 -0.12 -0.55 8.41 8.06 2k6vA30 HIS 98 HA 0.03 0.08 0.57 -0.75 4.63 4.55 2k6vA30 HIS 98 HB2 0.13 0.18 -0.40 -0.04 3.26 3.12 2k6vA30 HIS 98 HB3 0.38 -0.05 -0.22 -0.04 3.20 3.26 2k6vA30 HIS 98 HD2 -0.25 0.02 -0.23 -0.04 6.97 6.47 2k6vA30 HIS 98 HE1 0.13 0.00 -0.00 -0.04 7.75 7.84 2k6vA30 PRO 99 HA -0.07 0.10 0.39 -0.51 4.44 4.35 2k6vA30 PRO 99 HB2 -0.11 0.02 0.02 -0.04 2.28 2.18 2k6vA30 PRO 99 HB3 -0.09 0.02 0.11 -0.04 2.02 2.02 2k6vA30 PRO 99 HG2 -0.39 0.00 0.10 -0.04 2.03 1.70 2k6vA30 PRO 99 HG3 -0.14 0.03 0.08 -0.04 2.03 1.96 2k6vA30 PRO 99 HD2 -0.64 0.12 0.22 -0.04 3.68 3.34 2k6vA30 PRO 99 HD3 -0.15 0.16 0.15 -0.04 3.65 3.77 2k6vA30 SER 100 H -0.60 0.11 -0.20 -0.55 8.46 7.23 2k6vA30 SER 100 HA 0.00 0.12 0.45 -0.75 4.49 4.31 2k6vA30 SER 100 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.90 2k6vA30 SER 100 HB3 0.06 0.03 0.13 -0.04 3.93 4.10 2k6vA30 PHE 101 H 0.21 0.40 -0.69 -0.55 8.34 7.70 2k6vA30 PHE 101 HA -0.01 0.24 0.84 -0.75 4.62 4.93 2k6vA30 PHE 101 HB2 0.01 0.15 -0.19 -0.04 3.15 3.09 2k6vA30 PHE 101 HB3 0.03 -0.14 -0.32 -0.04 3.06 2.59 2k6vA30 PHE 101 HD2 0.06 -0.01 -0.22 -0.04 7.28 7.06 2k6vA30 PHE 101 HE2 -0.01 -0.06 -0.13 -0.04 7.38 7.14 2k6vA30 PHE 101 HZ -0.16 -0.03 -0.05 -0.04 7.32 7.04 2k6vA30 LEU 102 H 0.05 0.54 0.28 -0.55 8.37 8.69 2k6vA30 LEU 102 HA 0.11 0.12 0.73 -0.75 4.35 4.56 2k6vA30 LEU 102 HB2 -0.08 0.00 0.10 -0.04 1.64 1.61 2k6vA30 LEU 102 HB3 0.07 -0.04 -0.15 -0.04 1.64 1.48 2k6vA30 LEU 102 HG 0.15 -0.04 -0.11 -0.04 1.64 1.59 2k6vA30 LEU 102 HD13 0.13 0.03 -0.01 -0.04 0.93 1.04 2k6vA30 LEU 102 HD23 -0.00 0.03 -0.28 -0.04 0.89 0.60 2k6vA30 GLY 103 H 0.13 0.21 0.10 -0.55 8.43 8.32 2k6vA30 GLY 103 HA2 0.24 0.22 0.85 -0.51 4.01 4.81 2k6vA30 GLY 103 HA3 0.18 -0.05 0.14 -0.51 4.01 3.78 2k6vA30 LEU 104 H 0.02 0.79 0.30 -0.55 8.37 8.94 2k6vA30 LEU 104 HA 0.02 0.19 0.99 -0.75 4.35 4.80 2k6vA30 LEU 104 HB2 -0.11 -0.01 0.06 -0.04 1.64 1.54 2k6vA30 LEU 104 HB3 -0.03 -0.05 -0.08 -0.04 1.64 1.44 2k6vA30 LEU 104 HG 0.05 0.02 -0.44 -0.04 1.64 1.22 2k6vA30 LEU 104 HD13 0.15 -0.01 -0.29 -0.04 0.93 0.73 2k6vA30 LEU 104 HD23 0.11 0.03 -0.36 -0.04 0.89 0.63 2k6vA30 SER 105 H -0.00 0.42 0.19 -0.55 8.46 8.52 2k6vA30 SER 105 HA -0.08 0.09 0.23 -0.75 4.49 3.98 2k6vA30 SER 105 HB2 -0.04 -0.02 0.12 -0.04 3.95 3.96 2k6vA30 SER 105 HB3 -0.01 -0.12 0.10 -0.04 3.93 3.85 2k6vA30 GLY 106 H -0.04 0.23 0.12 -0.55 8.43 8.19 2k6vA30 GLY 106 HA2 0.00 0.23 0.84 -0.51 4.01 4.58 2k6vA30 GLY 106 HA3 0.00 -0.10 0.40 -0.51 4.01 3.80 2k6vA30 SER 107 H 0.01 0.13 0.14 -0.55 8.46 8.19 2k6vA30 SER 107 HA 0.00 0.17 0.44 -0.75 4.49 4.35 2k6vA30 SER 107 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2k6vA30 SER 107 HB3 0.01 0.11 0.16 -0.04 3.93 4.17 2k6vA30 PRO 108 HA -0.04 0.14 0.31 -0.51 4.44 4.34 2k6vA30 PRO 108 HB2 -0.02 0.07 0.04 -0.04 2.28 2.33 2k6vA30 PRO 108 HB3 -0.05 0.05 0.13 -0.04 2.02 2.11 2k6vA30 PRO 108 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2k6vA30 PRO 108 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2k6vA30 PRO 108 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 2k6vA30 PRO 108 HD3 -0.01 0.19 0.19 -0.04 3.65 3.98 2k6vA30 GLU 109 H 0.01 0.08 -0.26 -0.55 8.60 7.89 2k6vA30 GLU 109 HA 0.04 0.14 0.62 -0.75 4.29 4.35 2k6vA30 GLU 109 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 2k6vA30 GLU 109 HB3 0.03 0.06 0.06 -0.04 1.99 2.10 2k6vA30 GLU 109 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 2k6vA30 GLU 109 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2k6vA30 ALA 110 H 0.02 0.11 -0.21 -0.55 8.40 7.77 2k6vA30 ALA 110 HA 0.05 0.07 0.53 -0.75 4.34 4.24 2k6vA30 ALA 110 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 2k6vA30 VAL 111 H -0.00 0.55 -0.09 -0.55 8.24 8.15 2k6vA30 VAL 111 HA -0.04 0.01 0.36 -0.75 4.13 3.70 2k6vA30 VAL 111 HB -0.05 0.03 0.07 -0.04 2.12 2.14 2k6vA30 VAL 111 HG13 -0.07 0.02 -0.07 -0.04 0.97 0.81 2k6vA30 VAL 111 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 2k6vA30 ARG 112 H 0.06 0.29 -0.45 -0.55 8.46 7.81 2k6vA30 ARG 112 HA 0.25 0.01 0.47 -0.75 4.34 4.32 2k6vA30 ARG 112 HB2 0.14 0.10 0.22 -0.04 1.90 2.32 2k6vA30 ARG 112 HB3 0.08 0.14 0.23 -0.04 1.80 2.21 2k6vA30 ARG 112 HG2 0.06 -0.01 -0.11 -0.04 1.67 1.57 2k6vA30 ARG 112 HG3 0.13 -0.02 0.08 -0.04 1.67 1.82 2k6vA30 ARG 112 HD2 0.04 -0.00 0.02 -0.04 3.22 3.23 2k6vA30 ARG 112 HD3 0.10 -0.01 0.03 -0.04 3.22 3.29 2k6vA30 GLU 113 H 0.07 0.48 0.00 -0.55 8.60 8.60 2k6vA30 GLU 113 HA 0.06 0.02 0.26 -0.75 4.29 3.87 2k6vA30 GLU 113 HB2 0.09 0.02 0.22 -0.04 2.09 2.38 2k6vA30 GLU 113 HB3 0.07 -0.01 0.13 -0.04 1.99 2.14 2k6vA30 GLU 113 HG2 0.05 0.20 0.14 -0.04 2.34 2.68 2k6vA30 GLU 113 HG3 0.05 -0.04 0.05 -0.04 2.34 2.36 2k6vA30 ALA 114 H 0.07 0.41 -0.15 -0.55 8.40 8.19 2k6vA30 ALA 114 HA 0.29 0.08 0.60 -0.75 4.34 4.55 2k6vA30 ALA 114 HB3 -0.23 0.02 0.02 -0.04 1.41 1.18 2k6vA30 ALA 115 H 0.16 0.42 -0.12 -0.55 8.40 8.31 2k6vA30 ALA 115 HA -0.12 -0.04 0.33 -0.75 4.34 3.76 2k6vA30 ALA 115 HB3 0.14 0.05 0.11 -0.04 1.41 1.67 2k6vA30 GLN 116 H 0.05 0.61 0.01 -0.55 8.47 8.59 2k6vA30 GLN 116 HA -0.02 0.03 0.41 -0.75 4.36 4.03 2k6vA30 GLN 116 HB2 0.01 0.05 0.11 -0.04 2.15 2.29 2k6vA30 GLN 116 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.00 2k6vA30 GLN 116 HG2 -0.03 -0.01 0.06 -0.04 2.40 2.38 2k6vA30 GLN 116 HG3 0.02 0.12 -0.02 -0.04 2.39 2.47 2k6vA30 GLN 116 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2k6vA30 GLN 116 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2k6vA30 THR 117 H 0.01 0.35 -0.33 -0.55 8.28 7.76 2k6vA30 THR 117 HA -0.12 0.02 0.35 -0.75 4.39 3.88 2k6vA30 THR 117 HB -0.13 0.10 0.25 -0.04 4.32 4.50 2k6vA30 THR 117 HG23 -0.35 -0.04 0.07 -0.04 1.22 0.86 2k6vA30 PHE 118 H -0.07 0.36 -0.03 -0.55 8.34 8.05 2k6vA30 PHE 118 HA -0.11 0.11 0.67 -0.75 4.62 4.53 2k6vA30 PHE 118 HB2 -0.54 0.03 0.07 -0.04 3.15 2.68 2k6vA30 PHE 118 HB3 -1.30 -0.05 0.02 -0.04 3.06 1.69 2k6vA30 PHE 118 HD2 -0.02 0.11 -0.01 -0.04 7.28 7.31 2k6vA30 PHE 118 HE2 0.27 -0.03 -0.15 -0.04 7.38 7.42 2k6vA30 PHE 118 HZ 0.12 -0.02 -0.22 -0.04 7.32 7.16 2k6vA30 GLY 119 H -0.03 0.28 -0.37 -0.55 8.43 7.77 2k6vA30 GLY 119 HA2 0.04 0.03 0.28 -0.51 4.01 3.86 2k6vA30 GLY 119 HA3 0.09 0.07 0.68 -0.51 4.01 4.35 2k6vA30 VAL 120 H -0.06 0.64 0.13 -0.55 8.24 8.40 2k6vA30 VAL 120 HA -0.16 0.02 0.64 -0.75 4.13 3.88 2k6vA30 VAL 120 HB -0.40 0.03 0.21 -0.04 2.12 1.91 2k6vA30 VAL 120 HG13 -0.44 -0.01 -0.08 -0.04 0.97 0.39 2k6vA30 VAL 120 HG23 -0.62 0.00 -0.07 -0.04 0.95 0.23 2k6vA30 PHE 121 H -0.64 0.15 0.24 -0.55 8.34 7.54 2k6vA30 PHE 121 HA -0.37 0.16 0.80 -0.75 4.62 4.46 2k6vA30 PHE 121 HB2 -0.19 -0.00 0.04 -0.04 3.15 2.95 2k6vA30 PHE 121 HB3 -0.16 0.11 -0.17 -0.04 3.06 2.80 2k6vA30 PHE 121 HD2 -0.08 0.11 -0.16 -0.04 7.28 7.11 2k6vA30 PHE 121 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.31 2k6vA30 PHE 121 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.24 2k6vA30 TYR 122 H -0.35 0.26 0.20 -0.55 8.29 7.85 2k6vA30 TYR 122 HA -0.11 0.14 0.81 -0.75 4.56 4.65 2k6vA30 TYR 122 HB2 0.11 0.06 0.05 -0.04 3.06 3.24 2k6vA30 TYR 122 HB3 -0.01 -0.02 -0.13 -0.04 2.98 2.79 2k6vA30 TYR 122 HD2 0.10 -0.02 -0.24 -0.04 7.15 6.95 2k6vA30 TYR 122 HE2 0.02 0.02 -0.03 -0.04 6.85 6.81 2k6vA30 GLN 123 H 0.17 0.66 0.29 -0.55 8.47 9.05 2k6vA30 GLN 123 HA 0.13 0.14 0.78 -0.75 4.36 4.65 2k6vA30 GLN 123 HB2 0.08 -0.09 0.05 -0.04 2.15 2.14 2k6vA30 GLN 123 HB3 0.06 0.04 -0.04 -0.04 2.02 2.04 2k6vA30 GLN 123 HG2 0.06 0.12 -0.12 -0.04 2.40 2.41 2k6vA30 GLN 123 HG3 0.11 -0.08 -0.45 -0.04 2.39 1.93 2k6vA30 GLN 123 HE21 0.09 -0.05 -0.10 -0.04 6.97 6.87 2k6vA30 GLN 123 HE22 0.06 0.02 -0.07 -0.04 7.69 7.66 2k6vA30 LYS 124 H 0.03 0.20 0.15 -0.55 8.42 8.24 2k6vA30 LYS 124 HA 0.08 0.13 1.07 -0.75 4.32 4.84 2k6vA30 LYS 124 HB2 -0.28 -0.01 0.17 -0.04 1.87 1.71 2k6vA30 LYS 124 HB3 -0.02 0.06 0.10 -0.04 1.79 1.89 2k6vA30 LYS 124 HG2 -0.03 0.02 -0.08 -0.04 1.46 1.33 2k6vA30 LYS 124 HG3 -0.08 -0.01 -0.00 -0.04 1.46 1.33 2k6vA30 LYS 124 HD2 -0.18 0.01 -0.01 -0.04 1.69 1.48 2k6vA30 LYS 124 HD3 -0.44 0.01 0.00 -0.04 1.68 1.21 2k6vA30 LYS 124 HE2 0.14 0.05 -0.05 -0.04 2.99 3.08 2k6vA30 LYS 124 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 2k6vA30 SER 125 H 0.15 0.72 0.39 -0.55 8.46 9.17 2k6vA30 SER 125 HA 0.08 0.14 0.70 -0.75 4.49 4.66 2k6vA30 SER 125 HB2 0.07 0.02 -0.12 -0.04 3.95 3.88 2k6vA30 SER 125 HB3 0.08 -0.00 -0.05 -0.04 3.93 3.91 2k6vA30 GLN 126 H 0.08 0.20 0.14 -0.55 8.47 8.34 2k6vA30 GLN 126 HA 0.07 0.07 0.31 -0.75 4.36 4.06 2k6vA30 GLN 126 HB2 0.11 0.07 0.06 -0.04 2.15 2.35 2k6vA30 GLN 126 HB3 0.07 0.07 0.15 -0.04 2.02 2.27 2k6vA30 GLN 126 HG2 0.05 0.04 0.03 -0.04 2.40 2.48 2k6vA30 GLN 126 HG3 0.06 -0.09 -0.14 -0.04 2.39 2.19 2k6vA30 GLN 126 HE21 0.04 0.03 0.00 -0.04 6.97 7.00 2k6vA30 GLN 126 HE22 0.03 0.02 -0.04 -0.04 7.69 7.65 2k6vA30 TYR 127 H 0.22 0.10 -1.08 -0.55 8.29 6.98 2k6vA30 TYR 127 HA -0.06 0.04 0.10 -0.75 4.56 3.90 2k6vA30 TYR 127 HB2 -0.07 0.02 -0.18 -0.04 3.06 2.78 2k6vA30 TYR 127 HB3 -0.06 0.01 -0.04 -0.04 2.98 2.84 2k6vA30 TYR 127 HD2 -0.38 0.01 -0.12 -0.04 7.15 6.62 2k6vA30 TYR 127 HE2 -0.34 -0.01 -0.04 -0.04 6.85 6.42 2k6vA30 ARG 128 H 0.10 0.08 -0.31 -0.55 8.46 7.78 2k6vA30 ARG 128 HA -0.04 0.11 0.77 -0.75 4.34 4.43 2k6vA30 ARG 128 HB2 0.06 -0.08 0.10 -0.04 1.90 1.94 2k6vA30 ARG 128 HB3 0.03 0.01 0.17 -0.04 1.80 1.97 2k6vA30 ARG 128 HG2 0.01 0.00 0.08 -0.04 1.67 1.72 2k6vA30 ARG 128 HG3 0.02 -0.04 0.06 -0.04 1.67 1.68 2k6vA30 ARG 128 HD2 -0.01 0.11 0.02 -0.04 3.22 3.30 2k6vA30 ARG 128 HD3 0.00 -0.03 0.03 -0.04 3.22 3.19 2k6vA30 GLY 129 H -0.05 0.29 -0.74 -0.55 8.43 7.39 2k6vA30 GLY 129 HA2 0.02 0.07 0.39 -0.51 4.01 3.98 2k6vA30 GLY 129 HA3 0.04 0.24 0.29 -0.51 4.01 4.07 2k6vA30 PRO 130 HA 0.00 0.13 0.52 -0.51 4.44 4.59 2k6vA30 PRO 130 HB2 0.00 0.02 0.21 -0.04 2.28 2.47 2k6vA30 PRO 130 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2k6vA30 PRO 130 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2k6vA30 PRO 130 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 2k6vA30 PRO 130 HD2 0.03 0.28 0.17 -0.04 3.68 4.12 2k6vA30 PRO 130 HD3 0.02 0.11 0.19 -0.04 3.65 3.93 2k6vA30 GLY 131 H -0.01 0.54 -0.23 -0.55 8.43 8.19 2k6vA30 GLY 131 HA2 -0.01 0.01 0.27 -0.51 4.01 3.78 2k6vA30 GLY 131 HA3 -0.00 0.08 0.51 -0.51 4.01 4.09 2k6vA30 GLU 132 H 0.03 0.14 -0.44 -0.55 8.60 7.78 2k6vA30 GLU 132 HA 0.02 0.10 0.58 -0.75 4.29 4.23 2k6vA30 GLU 132 HB2 -0.02 0.12 -0.32 -0.04 2.09 1.84 2k6vA30 GLU 132 HB3 -0.00 -0.01 -0.17 -0.04 1.99 1.77 2k6vA30 GLU 132 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.21 2k6vA30 GLU 132 HG3 -0.07 0.01 -0.07 -0.04 2.34 2.17 2k6vA30 TYR 133 H -0.25 0.28 0.16 -0.55 8.29 7.93 2k6vA30 TYR 133 HA 0.00 0.09 0.55 -0.75 4.56 4.45 2k6vA30 TYR 133 HB2 0.06 0.10 0.10 -0.04 3.06 3.27 2k6vA30 TYR 133 HB3 -0.06 0.08 -0.40 -0.04 2.98 2.56 2k6vA30 TYR 133 HD2 -0.00 0.07 -0.19 -0.04 7.15 6.98 2k6vA30 TYR 133 HE2 -0.01 0.00 -0.13 -0.04 6.85 6.67 2k6vA30 LEU 134 H 0.23 0.52 0.28 -0.55 8.37 8.85 2k6vA30 LEU 134 HA -0.18 0.17 0.67 -0.75 4.35 4.26 2k6vA30 LEU 134 HB2 -0.05 -0.00 0.16 -0.04 1.64 1.71 2k6vA30 LEU 134 HB3 -0.04 0.07 -0.15 -0.04 1.64 1.48 2k6vA30 LEU 134 HG 0.04 -0.04 -0.24 -0.04 1.64 1.36 2k6vA30 LEU 134 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 2k6vA30 LEU 134 HD23 0.06 0.03 -0.14 -0.04 0.89 0.79 2k6vA30 VAL 135 H -0.12 0.29 0.19 -0.55 8.24 8.05 2k6vA30 VAL 135 HA 0.05 0.14 1.05 -0.75 4.13 4.61 2k6vA30 VAL 135 HB -0.29 -0.03 -0.01 -0.04 2.12 1.76 2k6vA30 VAL 135 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 2k6vA30 VAL 135 HG23 0.11 -0.02 -0.21 -0.04 0.95 0.79 2k6vA30 ASP 136 H 0.06 0.78 0.40 -0.55 8.40 9.08 2k6vA30 ASP 136 HA 0.07 0.12 0.83 -0.75 4.63 4.89 2k6vA30 ASP 136 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 2k6vA30 ASP 136 HB3 0.07 0.03 0.19 -0.04 2.70 2.96 2k6vA30 HIS 137 H 0.10 0.23 0.18 -0.55 8.41 8.38 2k6vA30 HIS 137 HA 0.04 0.17 0.92 -0.75 4.63 5.01 2k6vA30 HIS 137 HB2 0.11 -0.03 -0.36 -0.04 3.26 2.94 2k6vA30 HIS 137 HB3 0.17 -0.01 -0.18 -0.04 3.20 3.14 2k6vA30 HIS 137 HD2 0.04 0.14 -0.56 -0.04 6.97 6.56 2k6vA30 HIS 137 HE1 0.24 0.01 -0.15 -0.04 7.75 7.80 2k6vA30 THR 138 H -1.06 0.47 0.23 -0.55 8.28 7.37 2k6vA30 THR 138 HA -0.36 0.04 0.68 -0.75 4.39 4.00 2k6vA30 THR 138 HB -0.62 -0.05 0.34 -0.04 4.32 3.96 2k6vA30 THR 138 HG23 -0.24 0.02 0.07 -0.04 1.22 1.03 2k6vA30 ALA 139 H -0.01 0.35 0.25 -0.55 8.40 8.45 2k6vA30 ALA 139 HA 0.16 0.33 0.51 -0.75 4.34 4.59 2k6vA30 ALA 139 HB3 0.11 -0.02 0.19 -0.04 1.41 1.65 2k6vA30 THR 140 H 0.17 0.53 -0.29 -0.55 8.28 8.14 2k6vA30 THR 140 HA 0.04 0.00 0.57 -0.75 4.39 4.25 2k6vA30 THR 140 HB 0.07 0.05 -0.01 -0.04 4.32 4.39 2k6vA30 THR 140 HG23 -0.64 0.07 -0.10 -0.04 1.22 0.52 2k6vA30 THR 141 H -0.09 0.10 -0.05 -0.55 8.28 7.70 2k6vA30 THR 141 HA 0.26 0.27 0.88 -0.75 4.39 5.05 2k6vA30 THR 141 HB -0.00 -0.22 0.05 -0.04 4.32 4.11 2k6vA30 THR 141 HG23 -0.04 0.04 -0.16 -0.04 1.22 1.02 2k6vA30 PHE 142 H 0.26 0.75 0.32 -0.55 8.34 9.11 2k6vA30 PHE 142 HA 0.07 0.15 0.93 -0.75 4.62 5.02 2k6vA30 PHE 142 HB2 -0.17 -0.00 0.11 -0.04 3.15 3.05 2k6vA30 PHE 142 HB3 -0.09 0.05 -0.05 -0.04 3.06 2.93 2k6vA30 PHE 142 HD2 0.25 0.06 -0.09 -0.04 7.28 7.46 2k6vA30 PHE 142 HE2 0.10 0.08 -0.06 -0.04 7.38 7.46 2k6vA30 PHE 142 HZ -0.01 -0.01 -0.16 -0.04 7.32 7.10 2k6vA30 VAL 143 H 0.12 0.70 0.37 -0.55 8.24 8.88 2k6vA30 VAL 143 HA 0.11 0.23 1.02 -0.75 4.13 4.73 2k6vA30 VAL 143 HB 0.04 -0.07 0.14 -0.04 2.12 2.19 2k6vA30 VAL 143 HG13 0.09 0.02 -0.15 -0.04 0.97 0.89 2k6vA30 VAL 143 HG23 0.19 -0.01 -0.14 -0.04 0.95 0.95 2k6vA30 VAL 144 H 0.10 0.61 0.35 -0.55 8.24 8.76 2k6vA30 VAL 144 HA 0.14 0.19 0.94 -0.75 4.13 4.64 2k6vA30 VAL 144 HB 0.12 -0.01 0.04 -0.04 2.12 2.24 2k6vA30 VAL 144 HG13 0.13 -0.01 -0.37 -0.04 0.97 0.69 2k6vA30 VAL 144 HG23 0.31 -0.02 -0.33 -0.04 0.95 0.87 2k6vA30 LYS 145 H 0.08 0.62 0.35 -0.55 8.42 8.91 2k6vA30 LYS 145 HA 0.07 0.39 0.88 -0.75 4.32 4.90 2k6vA30 LYS 145 HB2 0.06 -0.07 0.08 -0.04 1.87 1.90 2k6vA30 LYS 145 HB3 0.06 -0.01 0.08 -0.04 1.79 1.88 2k6vA30 LYS 145 HG2 0.05 -0.04 0.02 -0.04 1.46 1.44 2k6vA30 LYS 145 HG3 0.05 0.05 0.02 -0.04 1.46 1.53 2k6vA30 LYS 145 HD2 0.05 0.12 0.10 -0.04 1.69 1.92 2k6vA30 LYS 145 HD3 0.05 -0.07 0.01 -0.04 1.68 1.63 2k6vA30 LYS 145 HE2 0.04 -0.08 -0.01 -0.04 2.99 2.90 2k6vA30 LYS 145 HE3 0.04 -0.10 0.03 -0.04 2.99 2.91 2k6vA30 GLU 146 H 0.05 0.53 0.27 -0.55 8.60 8.91 2k6vA30 GLU 146 HA 0.03 0.05 0.40 -0.75 4.29 4.01 2k6vA30 GLU 146 HB2 0.04 -0.01 -0.31 -0.04 2.09 1.77 2k6vA30 GLU 146 HB3 0.03 0.11 -0.07 -0.04 1.99 2.02 2k6vA30 GLU 146 HG2 0.02 -0.05 0.12 -0.04 2.34 2.39 2k6vA30 GLU 146 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 2k6vA30 GLY 147 H 0.05 0.30 -0.04 -0.55 8.43 8.19 2k6vA30 GLY 147 HA2 0.03 -0.06 0.30 -0.51 4.01 3.77 2k6vA30 GLY 147 HA3 0.02 0.03 0.58 -0.51 4.01 4.13 2k6vA30 ARG 148 H 0.06 0.54 -0.26 -0.55 8.46 8.24 2k6vA30 ARG 148 HA 0.05 0.06 0.85 -0.75 4.34 4.54 2k6vA30 ARG 148 HB2 0.04 0.08 -0.62 -0.04 1.90 1.36 2k6vA30 ARG 148 HB3 0.02 -0.07 -0.38 -0.04 1.80 1.34 2k6vA30 ARG 148 HG2 0.03 0.03 -0.17 -0.04 1.67 1.52 2k6vA30 ARG 148 HG3 0.05 -0.03 -0.10 -0.04 1.67 1.55 2k6vA30 ARG 148 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.09 2k6vA30 ARG 148 HD3 0.02 0.24 -0.07 -0.04 3.22 3.38 2k6vA30 LEU 149 H 0.08 0.78 0.14 -0.55 8.37 8.82 2k6vA30 LEU 149 HA 0.21 0.04 0.61 -0.75 4.35 4.45 2k6vA30 LEU 149 HB2 0.29 -0.03 0.05 -0.04 1.64 1.91 2k6vA30 LEU 149 HB3 0.14 0.01 0.18 -0.04 1.64 1.93 2k6vA30 LEU 149 HG 0.21 -0.03 -0.18 -0.04 1.64 1.60 2k6vA30 LEU 149 HD13 0.52 0.01 -0.06 -0.04 0.93 1.35 2k6vA30 LEU 149 HD23 0.35 -0.01 -0.02 -0.04 0.89 1.17 2k6vA30 VAL 150 H 0.12 0.62 0.53 -0.55 8.24 8.96 2k6vA30 VAL 150 HA 0.05 0.19 0.76 -0.75 4.13 4.37 2k6vA30 VAL 150 HB 0.07 0.07 -0.04 -0.04 2.12 2.18 2k6vA30 VAL 150 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.78 2k6vA30 VAL 150 HG23 0.05 0.01 0.05 -0.04 0.95 1.02 2k6vA30 LEU 151 H 0.06 0.34 0.28 -0.55 8.37 8.50 2k6vA30 LEU 151 HA -0.10 0.17 0.65 -0.75 4.35 4.32 2k6vA30 LEU 151 HB2 -0.06 0.02 -0.38 -0.04 1.64 1.18 2k6vA30 LEU 151 HB3 -0.31 -0.09 -0.13 -0.04 1.64 1.08 2k6vA30 LEU 151 HG -0.12 0.04 0.01 -0.04 1.64 1.52 2k6vA30 LEU 151 HD13 -0.07 -0.00 -0.11 -0.04 0.93 0.71 2k6vA30 LEU 151 HD23 -0.61 -0.02 -0.27 -0.04 0.89 -0.04 2k6vA30 LEU 152 H -0.19 0.49 0.23 -0.55 8.37 8.36 2k6vA30 LEU 152 HA -0.18 0.14 0.99 -0.75 4.35 4.55 2k6vA30 LEU 152 HB2 -0.11 -0.06 0.26 -0.04 1.64 1.68 2k6vA30 LEU 152 HB3 -0.14 0.07 0.09 -0.04 1.64 1.61 2k6vA30 LEU 152 HG 0.04 -0.00 -0.05 -0.04 1.64 1.59 2k6vA30 LEU 152 HD13 0.04 0.00 0.03 -0.04 0.93 0.95 2k6vA30 LEU 152 HD23 0.12 0.02 0.04 -0.04 0.89 1.03 2k6vA30 TYR 153 H -0.17 0.63 0.24 -0.55 8.29 8.44 2k6vA30 TYR 153 HA -0.13 0.10 0.71 -0.75 4.56 4.49 2k6vA30 TYR 153 HB2 -0.12 0.08 -0.01 -0.04 3.06 2.97 2k6vA30 TYR 153 HB3 -0.09 -0.17 0.16 -0.04 2.98 2.83 2k6vA30 TYR 153 HD2 -0.07 -0.04 -0.16 -0.04 7.15 6.84 2k6vA30 TYR 153 HE2 0.04 -0.02 -0.37 -0.04 6.85 6.46 2k6vA30 SER 154 H 0.05 0.30 0.24 -0.55 8.46 8.50 2k6vA30 SER 154 HA 0.01 0.12 0.57 -0.75 4.49 4.43 2k6vA30 SER 154 HB2 0.00 -0.04 -0.33 -0.04 3.95 3.54 2k6vA30 SER 154 HB3 0.01 -0.05 0.02 -0.04 3.93 3.86 2k6vA30 PRO 155 HA -0.13 0.10 0.46 -0.51 4.44 4.36 2k6vA30 PRO 155 HB2 0.00 0.03 0.12 -0.04 2.28 2.39 2k6vA30 PRO 155 HB3 0.04 0.12 0.16 -0.04 2.02 2.30 2k6vA30 PRO 155 HG2 0.04 -0.07 0.19 -0.04 2.03 2.14 2k6vA30 PRO 155 HG3 0.09 0.11 0.16 -0.04 2.03 2.35 2k6vA30 PRO 155 HD2 0.05 0.11 0.27 -0.04 3.68 4.07 2k6vA30 PRO 155 HD3 0.14 0.48 0.32 -0.04 3.65 4.55 2k6vA30 ASP 156 H 0.01 0.20 -0.05 -0.55 8.40 8.02 2k6vA30 ASP 156 HA 0.00 0.09 0.22 -0.75 4.63 4.19 2k6vA30 ASP 156 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 2k6vA30 ASP 156 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 2k6vA30 LYS 157 H -0.00 0.10 -0.98 -0.55 8.42 6.99 2k6vA30 LYS 157 HA 0.27 0.19 0.68 -0.75 4.32 4.70 2k6vA30 LYS 157 HB2 0.10 -0.05 0.01 -0.04 1.87 1.89 2k6vA30 LYS 157 HB3 0.09 0.03 0.02 -0.04 1.79 1.89 2k6vA30 LYS 157 HG2 0.03 -0.16 -0.37 -0.04 1.46 0.91 2k6vA30 LYS 157 HG3 -0.04 0.05 -0.14 -0.04 1.46 1.29 2k6vA30 LYS 157 HD2 -0.10 0.00 -0.04 -0.04 1.69 1.51 2k6vA30 LYS 157 HD3 0.24 0.15 0.02 -0.04 1.68 2.05 2k6vA30 LYS 157 HE2 0.03 -0.11 -0.24 -0.04 2.99 2.63 2k6vA30 LYS 157 HE3 0.03 0.01 -0.09 -0.04 2.99 2.90 2k6vA30 ALA 158 H -0.11 0.48 0.23 -0.55 8.40 8.46 2k6vA30 ALA 158 HA -0.50 0.11 0.42 -0.75 4.34 3.62 2k6vA30 ALA 158 HB3 -0.28 -0.02 0.08 -0.04 1.41 1.14 2k6vA30 GLU 159 H -0.12 0.62 0.14 -0.55 8.60 8.69 2k6vA30 GLU 159 HA -0.12 0.05 0.36 -0.75 4.29 3.83 2k6vA30 GLU 159 HB2 -0.05 0.04 0.01 -0.04 2.09 2.04 2k6vA30 GLU 159 HB3 -0.06 -0.01 0.04 -0.04 1.99 1.92 2k6vA30 GLU 159 HG2 -0.11 0.05 -0.08 -0.04 2.34 2.16 2k6vA30 GLU 159 HG3 -0.12 0.03 0.12 -0.04 2.34 2.33 2k6vA30 ALA 160 H -0.08 0.19 -0.95 -0.55 8.40 7.02 2k6vA30 ALA 160 HA -0.08 0.09 0.70 -0.75 4.34 4.30 2k6vA30 ALA 160 HB3 -0.10 0.05 0.07 -0.04 1.41 1.40 2k6vA30 THR 161 H -0.08 0.47 -0.28 -0.55 8.28 7.84 2k6vA30 THR 161 HA -0.10 0.17 0.26 -0.75 4.39 3.96 2k6vA30 THR 161 HB -0.05 -0.14 0.12 -0.04 4.32 4.21 2k6vA30 THR 161 HG23 -0.05 0.02 -0.19 -0.04 1.22 0.96 2k6vA30 ASP 162 H -0.06 0.15 -0.11 -0.55 8.40 7.83 2k6vA30 ASP 162 HA -0.05 0.07 0.23 -0.75 4.63 4.13 2k6vA30 ASP 162 HB2 -0.05 -0.01 0.05 -0.04 2.71 2.66 2k6vA30 ASP 162 HB3 -0.05 0.04 0.05 -0.04 2.70 2.70 2k6vA30 ARG 163 H -0.07 0.39 -0.42 -0.55 8.46 7.81 2k6vA30 ARG 163 HA 0.03 0.07 0.64 -0.75 4.34 4.32 2k6vA30 ARG 163 HB2 -0.02 0.25 0.13 -0.04 1.90 2.22 2k6vA30 ARG 163 HB3 0.16 -0.04 -0.04 -0.04 1.80 1.83 2k6vA30 ARG 163 HG2 -0.17 -0.10 0.03 -0.04 1.67 1.39 2k6vA30 ARG 163 HG3 -0.51 -0.01 0.06 -0.04 1.67 1.17 2k6vA30 ARG 163 HD2 -0.09 0.19 0.08 -0.04 3.22 3.36 2k6vA30 ARG 163 HD3 -0.07 -0.05 -0.04 -0.04 3.22 3.02 2k6vA30 VAL 164 H -0.08 0.46 -0.05 -0.55 8.24 8.02 2k6vA30 VAL 164 HA 0.05 -0.01 0.35 -0.75 4.13 3.77 2k6vA30 VAL 164 HB -0.12 0.16 0.13 -0.04 2.12 2.24 2k6vA30 VAL 164 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 2k6vA30 VAL 164 HG23 -0.53 0.02 -0.02 -0.04 0.95 0.38 2k6vA30 VAL 165 H -0.05 0.65 -0.02 -0.55 8.24 8.28 2k6vA30 VAL 165 HA -0.04 0.04 0.35 -0.75 4.13 3.73 2k6vA30 VAL 165 HB -0.06 0.06 0.06 -0.04 2.12 2.14 2k6vA30 VAL 165 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.73 2k6vA30 VAL 165 HG23 -0.05 0.04 -0.06 -0.04 0.95 0.84 2k6vA30 ALA 166 H -0.04 0.37 -0.39 -0.55 8.40 7.79 2k6vA30 ALA 166 HA -0.25 0.04 0.43 -0.75 4.34 3.81 2k6vA30 ALA 166 HB3 -0.24 0.03 0.13 -0.04 1.41 1.30 2k6vA30 ASP 167 H 0.10 0.52 -0.05 -0.55 8.40 8.42 2k6vA30 ASP 167 HA 0.19 0.02 0.54 -0.75 4.63 4.62 2k6vA30 ASP 167 HB2 0.29 0.06 0.10 -0.04 2.71 3.12 2k6vA30 ASP 167 HB3 0.21 0.09 -0.03 -0.04 2.70 2.93 2k6vA30 LEU 168 H 0.06 0.54 -0.19 -0.55 8.37 8.23 2k6vA30 LEU 168 HA 0.05 0.05 0.45 -0.75 4.35 4.15 2k6vA30 LEU 168 HB2 -0.00 0.12 0.07 -0.04 1.64 1.80 2k6vA30 LEU 168 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.48 2k6vA30 LEU 168 HG 0.07 0.05 -0.03 -0.04 1.64 1.69 2k6vA30 LEU 168 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.69 2k6vA30 LEU 168 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 2k6vA30 GLN 169 H -0.06 0.47 -0.24 -0.55 8.47 8.09 2k6vA30 GLN 169 HA -0.06 0.00 0.50 -0.75 4.36 4.05 2k6vA30 GLN 169 HB2 -0.18 0.11 0.24 -0.04 2.15 2.28 2k6vA30 GLN 169 HB3 -0.16 -0.06 0.03 -0.04 2.02 1.78 2k6vA30 GLN 169 HG2 -0.08 -0.05 0.05 -0.04 2.40 2.28 2k6vA30 GLN 169 HG3 -0.10 0.12 0.02 -0.04 2.39 2.39 2k6vA30 GLN 169 HE21 -0.15 0.00 -0.03 -0.04 6.97 6.75 2k6vA30 GLN 169 HE22 -0.10 -0.05 -0.00 -0.04 7.69 7.49 2k6vA30 ALA 170 H -0.11 0.42 -0.22 -0.55 8.40 7.94 2k6vA30 ALA 170 HA -0.19 0.02 0.50 -0.75 4.34 3.91 2k6vA30 ALA 170 HB3 -0.07 0.01 0.13 -0.04 1.41 1.44 2k6vA30 LEU 171 H 0.04 0.29 -0.46 -0.55 8.37 7.70 2k6vA30 LEU 171 HA 0.11 0.12 0.70 -0.75 4.35 4.53 2k6vA30 LEU 171 HB2 0.07 0.04 0.05 -0.04 1.64 1.77 2k6vA30 LEU 171 HB3 0.07 -0.06 0.12 -0.04 1.64 1.73 2k6vA30 LEU 171 HG 0.14 -0.02 -0.23 -0.04 1.64 1.49 2k6vA30 LEU 171 HD13 0.08 -0.04 -0.15 -0.04 0.93 0.78 2k6vA30 LEU 171 HD23 0.11 0.03 0.00 -0.04 0.89 0.99 2k6vA30 LEU 172 H 0.02 0.18 -0.26 -0.55 8.37 7.76 2k6vA30 LEU 172 HA 0.02 0.07 0.06 -0.75 4.35 3.74 2k6vA30 LEU 172 HB2 0.00 0.13 0.10 -0.04 1.64 1.83 2k6vA30 LEU 172 HB3 0.00 -0.07 0.07 -0.04 1.64 1.61 2k6vA30 LEU 172 HG -0.02 0.12 0.04 -0.04 1.64 1.74 2k6vA30 LEU 172 HD13 -0.03 -0.00 0.07 -0.04 0.93 0.93 2k6vA30 LEU 172 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83