============================================================================= 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 17.283 14.000 10.363 -99.200 -91.000 PHE 6 1.000 17.131 7.401 0.706 -99.200 -91.000 TYR 7 0.840 15.849 -0.237 5.680 -99.200 -91.000 PHE 19 1.000 -5.246 3.836 -6.745 -99.200 -91.000 PHE 33 1.000 -7.203 8.718 -2.214 -99.200 -91.000 PHE 41 1.000 1.303 -4.100 1.996 -99.200 -91.000 PHE 42 1.000 -0.341 -2.955 -6.153 -99.200 -91.000 PHE 44 1.000 -2.588 -13.296 -1.412 -99.200 -91.000 TYR 62 0.840 -2.395 7.312 11.457 -99.200 -91.000 PHE 77 1.000 -4.475 -5.246 1.995 -99.200 -91.000 TYR 93 0.840 -6.201 -9.418 7.527 -99.200 -91.000 PHE 97 1.000 -2.978 -5.314 11.521 -99.200 -91.000 HIS 98 0.900 -5.375 4.218 11.861 -99.200 -91.000 PHE 101 1.000 -4.088 2.048 8.429 -99.200 -91.000 PHE 118 1.000 0.743 2.742 -7.308 -99.200 -91.000 PHE 121 1.000 7.563 -8.232 -10.652 -99.200 -91.000 TYR 122 0.840 -2.105 -8.785 -10.757 -99.200 -91.000 TYR 127 0.840 -6.397 -25.082 -12.056 -99.200 -91.000 TYR 133 0.840 -6.269 -20.048 -7.503 -99.200 -91.000 HIS 137 0.900 2.032 -12.053 -2.892 -99.200 -91.000 PHE 142 1.000 4.437 -0.085 -5.651 -99.200 -91.000 TYR 153 0.840 9.156 2.471 2.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6vA27 GLY 1 HA2 -0.07 -0.09 0.15 -0.51 4.01 3.49 2k6vA27 GLY 1 HA3 -0.16 -0.17 0.20 -0.51 4.01 3.37 2k6vA27 ALA 2 H -0.10 -0.03 0.07 -0.55 8.40 7.79 2k6vA27 ALA 2 HA 0.00 0.15 0.77 -0.75 4.34 4.51 2k6vA27 ALA 2 HB3 -0.02 -0.04 0.15 -0.04 1.41 1.46 2k6vA27 MET 3 H -0.08 -0.05 0.09 -0.55 8.47 7.88 2k6vA27 MET 3 HA -0.01 0.09 0.52 -0.75 4.52 4.37 2k6vA27 MET 3 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.16 2k6vA27 MET 3 HB3 -0.07 -0.04 0.04 -0.04 2.03 1.93 2k6vA27 MET 3 HG2 -0.00 -0.05 0.01 -0.04 2.63 2.55 2k6vA27 MET 3 HG3 -0.01 0.10 -0.07 -0.04 2.56 2.54 2k6vA27 MET 3 HE3 0.07 0.04 0.08 -0.04 2.10 2.24 2k6vA27 HIS 4 H 0.06 0.19 0.19 -0.55 8.41 8.31 2k6vA27 HIS 4 HA 0.02 0.16 0.62 -0.75 4.63 4.68 2k6vA27 HIS 4 HB2 0.05 -0.02 -0.02 -0.04 3.26 3.23 2k6vA27 HIS 4 HB3 0.05 -0.04 0.00 -0.04 3.20 3.17 2k6vA27 HIS 4 HD2 0.02 -0.13 0.03 -0.04 6.97 6.84 2k6vA27 HIS 4 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 2k6vA27 THR 5 H 0.14 0.25 0.10 -0.55 8.28 8.22 2k6vA27 THR 5 HA 0.03 0.08 0.85 -0.75 4.39 4.60 2k6vA27 THR 5 HB -0.10 0.09 0.00 -0.04 4.32 4.27 2k6vA27 THR 5 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.95 2k6vA27 PHE 6 H 0.07 0.12 0.11 -0.55 8.34 8.09 2k6vA27 PHE 6 HA 0.11 0.09 0.50 -0.75 4.62 4.57 2k6vA27 PHE 6 HB2 0.10 -0.16 0.15 -0.04 3.15 3.20 2k6vA27 PHE 6 HB3 0.07 0.09 0.06 -0.04 3.06 3.24 2k6vA27 PHE 6 HD2 0.06 -0.02 -0.02 -0.04 7.28 7.26 2k6vA27 PHE 6 HE2 0.03 0.04 0.03 -0.04 7.38 7.44 2k6vA27 PHE 6 HZ 0.03 -0.00 0.00 -0.04 7.32 7.31 2k6vA27 TYR 7 H 0.47 -0.06 0.17 -0.55 8.29 8.32 2k6vA27 TYR 7 HA -0.01 0.18 0.74 -0.75 4.56 4.72 2k6vA27 TYR 7 HB2 0.05 0.07 -0.14 -0.04 3.06 3.00 2k6vA27 TYR 7 HB3 0.14 -0.05 -0.02 -0.04 2.98 3.01 2k6vA27 TYR 7 HD2 -0.03 0.05 0.08 -0.04 7.15 7.22 2k6vA27 TYR 7 HE2 -0.03 0.00 0.08 -0.04 6.85 6.86 2k6vA27 GLY 8 H 0.46 -0.09 0.12 -0.55 8.43 8.38 2k6vA27 GLY 8 HA2 0.10 0.07 0.59 -0.51 4.01 4.26 2k6vA27 GLY 8 HA3 0.06 0.08 0.34 -0.51 4.01 3.97 2k6vA27 THR 9 H -0.06 0.55 0.28 -0.55 8.28 8.51 2k6vA27 THR 9 HA 0.07 0.12 0.56 -0.75 4.39 4.38 2k6vA27 THR 9 HB -0.05 -0.10 0.28 -0.04 4.32 4.41 2k6vA27 THR 9 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 2k6vA27 ARG 10 H 0.06 0.33 0.18 -0.55 8.46 8.48 2k6vA27 ARG 10 HA -0.22 0.11 0.71 -0.75 4.34 4.19 2k6vA27 ARG 10 HB2 -1.19 -0.06 0.06 -0.04 1.90 0.67 2k6vA27 ARG 10 HB3 -0.59 -0.04 0.05 -0.04 1.80 1.18 2k6vA27 ARG 10 HG2 -0.28 0.25 0.01 -0.04 1.67 1.61 2k6vA27 ARG 10 HG3 -0.44 -0.01 0.07 -0.04 1.67 1.24 2k6vA27 ARG 10 HD2 -1.03 -0.11 -0.01 -0.04 3.22 2.04 2k6vA27 ARG 10 HD3 -0.36 -0.03 -0.07 -0.04 3.22 2.72 2k6vA27 LEU 11 H -0.11 0.42 0.16 -0.55 8.37 8.29 2k6vA27 LEU 11 HA -0.02 0.01 0.60 -0.75 4.35 4.18 2k6vA27 LEU 11 HB2 -0.03 0.14 -0.06 -0.04 1.64 1.65 2k6vA27 LEU 11 HB3 -0.01 -0.14 -0.18 -0.04 1.64 1.27 2k6vA27 LEU 11 HG 0.00 -0.01 -0.23 -0.04 1.64 1.36 2k6vA27 LEU 11 HD13 0.04 0.07 -0.16 -0.04 0.93 0.85 2k6vA27 LEU 11 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2k6vA27 LEU 12 H -0.01 0.06 0.16 -0.55 8.37 8.04 2k6vA27 LEU 12 HA -0.02 0.20 0.75 -0.75 4.35 4.53 2k6vA27 LEU 12 HB2 0.00 -0.04 0.09 -0.04 1.64 1.65 2k6vA27 LEU 12 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 2k6vA27 LEU 12 HG 0.01 0.02 -0.02 -0.04 1.64 1.60 2k6vA27 LEU 12 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2k6vA27 LEU 12 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.80 2k6vA27 ASN 13 H -0.00 -0.07 -0.03 -0.55 8.53 7.88 2k6vA27 ASN 13 HA 0.00 0.20 0.63 -0.75 4.76 4.84 2k6vA27 ASN 13 HB2 0.00 0.04 0.10 -0.04 2.88 2.98 2k6vA27 ASN 13 HB3 0.00 -0.01 -0.04 -0.04 2.79 2.70 2k6vA27 ASN 13 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2k6vA27 ASN 13 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 2k6vA27 PRO 14 HA 0.01 0.09 0.35 -0.51 4.44 4.38 2k6vA27 PRO 14 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 2k6vA27 PRO 14 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2k6vA27 PRO 14 HG2 0.00 -0.02 0.10 -0.04 2.03 2.06 2k6vA27 PRO 14 HG3 -0.01 0.04 0.00 -0.04 2.03 2.03 2k6vA27 PRO 14 HD2 -0.00 0.10 0.10 -0.04 3.68 3.83 2k6vA27 PRO 14 HD3 -0.01 0.11 -0.48 -0.04 3.65 3.22 2k6vA27 LYS 15 H 0.02 0.14 0.36 -0.55 8.42 8.38 2k6vA27 LYS 15 HA 0.00 0.09 0.45 -0.75 4.32 4.11 2k6vA27 LYS 15 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.94 2k6vA27 LYS 15 HB3 0.01 0.06 0.20 -0.04 1.79 2.02 2k6vA27 LYS 15 HG2 0.02 -0.12 0.10 -0.04 1.46 1.42 2k6vA27 LYS 15 HG3 -0.02 0.22 -0.23 -0.04 1.46 1.39 2k6vA27 LYS 15 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 2k6vA27 LYS 15 HD3 0.01 -0.05 0.05 -0.04 1.68 1.65 2k6vA27 LYS 15 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 2k6vA27 LYS 15 HE3 -0.07 0.01 0.03 -0.04 2.99 2.92 2k6vA27 PRO 16 HA -0.00 0.20 0.64 -0.51 4.44 4.76 2k6vA27 PRO 16 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 2k6vA27 PRO 16 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 2k6vA27 PRO 16 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.06 2k6vA27 PRO 16 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 2k6vA27 PRO 16 HD2 -0.01 0.04 0.27 -0.04 3.68 3.93 2k6vA27 PRO 16 HD3 -0.00 0.18 0.23 -0.04 3.65 4.02 2k6vA27 VAL 17 H -0.02 0.81 0.44 -0.55 8.24 8.92 2k6vA27 VAL 17 HA -0.10 0.08 0.73 -0.75 4.13 4.08 2k6vA27 VAL 17 HB -0.29 -0.08 -0.11 -0.04 2.12 1.60 2k6vA27 VAL 17 HG13 -0.12 0.04 -0.17 -0.04 0.97 0.68 2k6vA27 VAL 17 HG23 0.07 -0.02 -0.21 -0.04 0.95 0.75 2k6vA27 ASP 18 H -0.12 0.33 0.20 -0.55 8.40 8.25 2k6vA27 ASP 18 HA -0.10 0.02 0.49 -0.75 4.63 4.29 2k6vA27 ASP 18 HB2 -0.09 0.18 -0.09 -0.04 2.71 2.67 2k6vA27 ASP 18 HB3 -0.08 0.04 -0.04 -0.04 2.70 2.58 2k6vA27 PHE 19 H -0.29 0.05 0.27 -0.55 8.34 7.82 2k6vA27 PHE 19 HA -0.04 0.18 0.58 -0.75 4.62 4.58 2k6vA27 PHE 19 HB2 0.04 -0.00 0.03 -0.04 3.15 3.17 2k6vA27 PHE 19 HB3 -0.01 0.15 -0.17 -0.04 3.06 2.99 2k6vA27 PHE 19 HD2 0.12 0.03 -0.34 -0.04 7.28 7.05 2k6vA27 PHE 19 HE2 0.18 0.05 -0.23 -0.04 7.38 7.34 2k6vA27 PHE 19 HZ 0.22 0.07 -0.25 -0.04 7.32 7.32 2k6vA27 ALA 20 H 0.21 0.23 0.13 -0.55 8.40 8.42 2k6vA27 ALA 20 HA 0.05 0.31 0.91 -0.75 4.34 4.86 2k6vA27 ALA 20 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2k6vA27 LEU 21 H 0.19 0.67 0.25 -0.55 8.37 8.94 2k6vA27 LEU 21 HA 0.09 0.09 0.70 -0.75 4.35 4.47 2k6vA27 LEU 21 HB2 0.32 -0.02 -0.17 -0.04 1.64 1.74 2k6vA27 LEU 21 HB3 0.12 0.07 -0.11 -0.04 1.64 1.68 2k6vA27 LEU 21 HG -0.17 0.04 -0.13 -0.04 1.64 1.34 2k6vA27 LEU 21 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 2k6vA27 LEU 21 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.62 2k6vA27 GLU 22 H 0.05 0.14 0.02 -0.55 8.60 8.26 2k6vA27 GLU 22 HA 0.05 0.18 0.90 -0.75 4.29 4.67 2k6vA27 GLU 22 HB2 0.04 -0.04 -0.09 -0.04 2.09 1.96 2k6vA27 GLU 22 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 2k6vA27 GLU 22 HG2 0.03 0.11 0.03 -0.04 2.34 2.47 2k6vA27 GLU 22 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 2k6vA27 GLY 23 H 0.05 0.57 0.37 -0.55 8.43 8.87 2k6vA27 GLY 23 HA2 0.06 0.12 0.88 -0.51 4.01 4.56 2k6vA27 GLY 23 HA3 0.07 0.11 0.40 -0.51 4.01 4.08 2k6vA27 PRO 24 HA 0.03 0.05 0.27 -0.51 4.44 4.28 2k6vA27 PRO 24 HB2 0.03 0.07 0.20 -0.04 2.28 2.53 2k6vA27 PRO 24 HB3 0.04 -0.12 -0.12 -0.04 2.02 1.78 2k6vA27 PRO 24 HG2 0.04 0.09 0.01 -0.04 2.03 2.12 2k6vA27 PRO 24 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 2k6vA27 PRO 24 HD2 0.06 0.16 0.21 -0.04 3.68 4.06 2k6vA27 PRO 24 HD3 0.06 0.22 0.21 -0.04 3.65 4.10 2k6vA27 GLN 25 H 0.04 0.39 -0.18 -0.55 8.47 8.16 2k6vA27 GLN 25 HA 0.02 0.06 0.50 -0.75 4.36 4.20 2k6vA27 GLN 25 HB2 0.03 0.09 -0.37 -0.04 2.15 1.86 2k6vA27 GLN 25 HB3 0.04 0.00 -0.16 -0.04 2.02 1.86 2k6vA27 GLN 25 HG2 0.03 -0.01 0.02 -0.04 2.40 2.39 2k6vA27 GLN 25 HG3 0.02 -0.01 0.16 -0.04 2.39 2.52 2k6vA27 GLN 25 HE21 0.02 0.08 0.06 -0.04 6.97 7.09 2k6vA27 GLN 25 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 2k6vA27 GLY 26 H 0.04 0.17 0.19 -0.55 8.43 8.28 2k6vA27 GLY 26 HA2 0.02 0.01 0.38 -0.51 4.01 3.92 2k6vA27 GLY 26 HA3 0.03 0.19 0.54 -0.51 4.01 4.25 2k6vA27 PRO 27 HA 0.04 0.12 0.86 -0.51 4.44 4.95 2k6vA27 PRO 27 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 2k6vA27 PRO 27 HB3 0.02 -0.04 0.11 -0.04 2.02 2.07 2k6vA27 PRO 27 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 2k6vA27 PRO 27 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2k6vA27 PRO 27 HD2 0.02 0.15 0.28 -0.04 3.68 4.08 2k6vA27 PRO 27 HD3 0.02 0.09 0.20 -0.04 3.65 3.92 2k6vA27 VAL 28 H 0.05 0.74 0.36 -0.55 8.24 8.83 2k6vA27 VAL 28 HA -0.04 0.16 0.72 -0.75 4.13 4.22 2k6vA27 VAL 28 HB 0.08 0.06 -0.34 -0.04 2.12 1.88 2k6vA27 VAL 28 HG13 0.19 -0.02 -0.34 -0.04 0.97 0.76 2k6vA27 VAL 28 HG23 0.07 0.04 -0.08 -0.04 0.95 0.94 2k6vA27 ARG 29 H -0.29 0.26 0.12 -0.55 8.46 8.01 2k6vA27 ARG 29 HA -0.54 0.26 0.80 -0.75 4.34 4.11 2k6vA27 ARG 29 HB2 -0.31 -0.00 -0.11 -0.04 1.90 1.44 2k6vA27 ARG 29 HB3 -0.38 -0.19 0.15 -0.04 1.80 1.34 2k6vA27 ARG 29 HG2 -0.14 0.11 0.12 -0.04 1.67 1.72 2k6vA27 ARG 29 HG3 -0.14 -0.01 -0.21 -0.04 1.67 1.27 2k6vA27 ARG 29 HD2 -0.14 0.01 -0.06 -0.04 3.22 2.99 2k6vA27 ARG 29 HD3 -0.16 -0.02 -0.02 -0.04 3.22 2.99 2k6vA27 LEU 30 H -1.08 0.19 0.22 -0.55 8.37 7.15 2k6vA27 LEU 30 HA -0.58 0.16 0.53 -0.75 4.35 3.71 2k6vA27 LEU 30 HB2 -0.66 -0.12 0.17 -0.04 1.64 0.99 2k6vA27 LEU 30 HB3 -0.21 0.13 0.11 -0.04 1.64 1.63 2k6vA27 LEU 30 HG 0.39 -0.01 -0.05 -0.04 1.64 1.93 2k6vA27 LEU 30 HD13 0.34 0.06 -0.21 -0.04 0.93 1.08 2k6vA27 LEU 30 HD23 0.21 0.02 -0.06 -0.04 0.89 1.01 2k6vA27 SER 31 H -0.36 0.06 0.01 -0.55 8.46 7.62 2k6vA27 SER 31 HA -0.16 0.09 0.35 -0.75 4.49 4.02 2k6vA27 SER 31 HB2 -0.12 0.06 0.17 -0.04 3.95 4.02 2k6vA27 SER 31 HB3 -0.14 0.06 0.11 -0.04 3.93 3.92 2k6vA27 GLN 32 H -0.60 0.27 -0.86 -0.55 8.47 6.73 2k6vA27 GLN 32 HA -0.13 0.19 0.69 -0.75 4.36 4.35 2k6vA27 GLN 32 HB2 -0.10 0.02 0.16 -0.04 2.15 2.19 2k6vA27 GLN 32 HB3 -0.20 -0.06 0.01 -0.04 2.02 1.73 2k6vA27 GLN 32 HG2 -0.43 -0.19 0.06 -0.04 2.40 1.80 2k6vA27 GLN 32 HG3 -0.72 0.11 -0.16 -0.04 2.39 1.58 2k6vA27 GLN 32 HE21 -0.06 -0.03 0.02 -0.04 6.97 6.86 2k6vA27 GLN 32 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 2k6vA27 PHE 33 H -0.34 0.48 0.11 -0.55 8.34 8.04 2k6vA27 PHE 33 HA 0.01 0.10 0.53 -0.75 4.62 4.50 2k6vA27 PHE 33 HB2 0.03 0.01 0.15 -0.04 3.15 3.29 2k6vA27 PHE 33 HB3 0.01 0.14 -0.05 -0.04 3.06 3.12 2k6vA27 PHE 33 HD2 0.02 0.03 -0.15 -0.04 7.28 7.14 2k6vA27 PHE 33 HE2 0.06 -0.05 -0.12 -0.04 7.38 7.22 2k6vA27 PHE 33 HZ 0.12 -0.09 -0.24 -0.04 7.32 7.07 2k6vA27 GLN 34 H 0.03 0.12 0.05 -0.55 8.47 8.12 2k6vA27 GLN 34 HA 0.12 0.10 0.31 -0.75 4.36 4.13 2k6vA27 GLN 34 HB2 0.03 0.05 -0.12 -0.04 2.15 2.06 2k6vA27 GLN 34 HB3 -0.02 -0.01 -0.00 -0.04 2.02 1.95 2k6vA27 GLN 34 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.31 2k6vA27 GLN 34 HG3 0.02 0.02 -0.16 -0.04 2.39 2.23 2k6vA27 GLN 34 HE21 0.01 -0.00 -0.11 -0.04 6.97 6.82 2k6vA27 GLN 34 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 2k6vA27 ASP 35 H 0.07 0.05 -0.21 -0.55 8.40 7.76 2k6vA27 ASP 35 HA 0.05 0.04 0.41 -0.75 4.63 4.37 2k6vA27 ASP 35 HB2 0.07 0.04 -0.09 -0.04 2.71 2.69 2k6vA27 ASP 35 HB3 0.04 0.04 0.04 -0.04 2.70 2.79 2k6vA27 LYS 36 H 0.12 0.19 -0.55 -0.55 8.42 7.62 2k6vA27 LYS 36 HA 0.06 0.12 0.54 -0.75 4.32 4.28 2k6vA27 LYS 36 HB2 0.09 0.04 -0.04 -0.04 1.87 1.91 2k6vA27 LYS 36 HB3 0.02 0.08 -0.03 -0.04 1.79 1.82 2k6vA27 LYS 36 HG2 0.11 -0.16 -0.03 -0.04 1.46 1.34 2k6vA27 LYS 36 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.37 2k6vA27 LYS 36 HD2 0.03 0.07 -0.01 -0.04 1.69 1.74 2k6vA27 LYS 36 HD3 0.05 -0.05 -0.04 -0.04 1.68 1.60 2k6vA27 LYS 36 HE2 0.07 -0.11 -0.01 -0.04 2.99 2.90 2k6vA27 LYS 36 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 2k6vA27 VAL 37 H 0.05 0.83 0.34 -0.55 8.24 8.90 2k6vA27 VAL 37 HA 0.06 0.18 0.87 -0.75 4.13 4.49 2k6vA27 VAL 37 HB 0.05 -0.03 0.26 -0.04 2.12 2.36 2k6vA27 VAL 37 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 2k6vA27 VAL 37 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 2k6vA27 VAL 38 H 0.09 0.78 0.19 -0.55 8.24 8.74 2k6vA27 VAL 38 HA 0.01 0.23 0.88 -0.75 4.13 4.50 2k6vA27 VAL 38 HB 0.20 -0.01 0.13 -0.04 2.12 2.40 2k6vA27 VAL 38 HG13 0.20 -0.03 -0.20 -0.04 0.97 0.90 2k6vA27 VAL 38 HG23 0.15 0.02 -0.14 -0.04 0.95 0.94 2k6vA27 LEU 39 H -0.00 0.62 0.29 -0.55 8.37 8.73 2k6vA27 LEU 39 HA 0.03 0.14 0.75 -0.75 4.35 4.51 2k6vA27 LEU 39 HB2 -0.05 0.07 0.12 -0.04 1.64 1.74 2k6vA27 LEU 39 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.45 2k6vA27 LEU 39 HG 0.04 -0.03 -0.13 -0.04 1.64 1.48 2k6vA27 LEU 39 HD13 0.05 0.04 -0.34 -0.04 0.93 0.63 2k6vA27 LEU 39 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.72 2k6vA27 LEU 40 H 0.03 0.68 0.18 -0.55 8.37 8.71 2k6vA27 LEU 40 HA -0.07 0.26 0.89 -0.75 4.35 4.68 2k6vA27 LEU 40 HB2 0.05 0.01 -0.03 -0.04 1.64 1.63 2k6vA27 LEU 40 HB3 -0.37 0.02 0.18 -0.04 1.64 1.43 2k6vA27 LEU 40 HG -0.26 -0.03 -0.10 -0.04 1.64 1.20 2k6vA27 LEU 40 HD13 -0.78 -0.01 -0.23 -0.04 0.93 -0.13 2k6vA27 LEU 40 HD23 -0.22 0.02 -0.10 -0.04 0.89 0.55 2k6vA27 PHE 41 H -0.10 0.58 0.37 -0.55 8.34 8.63 2k6vA27 PHE 41 HA -0.03 0.22 1.01 -0.75 4.62 5.07 2k6vA27 PHE 41 HB2 -0.08 0.00 -0.23 -0.04 3.15 2.80 2k6vA27 PHE 41 HB3 -0.13 -0.02 0.05 -0.04 3.06 2.92 2k6vA27 PHE 41 HD2 0.08 0.06 -0.22 -0.04 7.28 7.15 2k6vA27 PHE 41 HE2 0.05 -0.02 -0.20 -0.04 7.38 7.17 2k6vA27 PHE 41 HZ -0.00 -0.03 -0.09 -0.04 7.32 7.16 2k6vA27 PHE 42 H 0.05 0.57 0.31 -0.55 8.34 8.72 2k6vA27 PHE 42 HA -0.53 0.17 0.81 -0.75 4.62 4.31 2k6vA27 PHE 42 HB2 -0.11 0.06 0.35 -0.04 3.15 3.41 2k6vA27 PHE 42 HB3 -0.22 -0.02 0.07 -0.04 3.06 2.84 2k6vA27 PHE 42 HD2 -0.12 0.05 -0.07 -0.04 7.28 7.10 2k6vA27 PHE 42 HE2 -0.51 0.03 -0.12 -0.04 7.38 6.74 2k6vA27 PHE 42 HZ -0.03 0.00 -0.40 -0.04 7.32 6.85 2k6vA27 GLY 43 H -0.81 0.74 0.38 -0.55 8.43 8.19 2k6vA27 GLY 43 HA2 -0.32 0.10 0.68 -0.51 4.01 3.96 2k6vA27 GLY 43 HA3 -0.63 0.01 0.22 -0.51 4.01 3.10 2k6vA27 PHE 44 H -0.26 0.28 0.18 -0.55 8.34 7.99 2k6vA27 PHE 44 HA 0.06 0.06 0.23 -0.75 4.62 4.22 2k6vA27 PHE 44 HB2 -0.07 0.06 0.16 -0.04 3.15 3.26 2k6vA27 PHE 44 HB3 -0.13 -0.11 0.27 -0.04 3.06 3.05 2k6vA27 PHE 44 HD2 -0.22 0.12 -0.24 -0.04 7.28 6.89 2k6vA27 PHE 44 HE2 -0.77 0.05 -0.11 -0.04 7.38 6.51 2k6vA27 PHE 44 HZ -0.19 0.03 -0.02 -0.04 7.32 7.10 2k6vA27 THR 45 H 0.08 0.13 0.08 -0.55 8.28 8.02 2k6vA27 THR 45 HA -0.46 0.09 0.61 -0.75 4.39 3.88 2k6vA27 THR 45 HB -0.10 0.03 0.07 -0.04 4.32 4.28 2k6vA27 THR 45 HG23 -0.33 0.03 -0.04 -0.04 1.22 0.83 2k6vA27 ARG 46 H -0.11 0.18 0.12 -0.55 8.46 8.09 2k6vA27 ARG 46 HA 0.00 0.05 0.27 -0.75 4.34 3.91 2k6vA27 ARG 46 HB2 0.09 0.14 0.25 -0.04 1.90 2.34 2k6vA27 ARG 46 HB3 0.03 -0.02 0.14 -0.04 1.80 1.92 2k6vA27 ARG 46 HG2 0.04 -0.00 -0.04 -0.04 1.67 1.62 2k6vA27 ARG 46 HG3 0.04 -0.11 -0.53 -0.04 1.67 1.03 2k6vA27 ARG 46 HD2 0.06 0.03 -0.01 -0.04 3.22 3.25 2k6vA27 ARG 46 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2k6vA27 CYS 47 H -0.38 0.15 -0.51 -0.55 8.50 7.21 2k6vA27 CYS 47 HA -0.24 0.11 0.58 -0.75 4.58 4.28 2k6vA27 CYS 47 HB2 -0.40 0.10 0.15 -0.04 2.97 2.79 2k6vA27 CYS 47 HB3 -0.23 -0.17 -0.02 -0.04 2.97 2.52 2k6vA27 PRO 48 HA 0.01 0.18 -0.04 -0.51 4.44 4.07 2k6vA27 PRO 48 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 2k6vA27 PRO 48 HB3 0.02 0.10 0.13 -0.04 2.02 2.22 2k6vA27 PRO 48 HG2 0.02 -0.10 0.13 -0.04 2.03 2.03 2k6vA27 PRO 48 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 2k6vA27 PRO 48 HD2 -0.03 0.02 0.20 -0.04 3.68 3.84 2k6vA27 PRO 48 HD3 -0.01 0.25 0.30 -0.04 3.65 4.14 2k6vA27 ASP 49 H 0.01 -0.03 -0.12 -0.55 8.40 7.70 2k6vA27 ASP 49 HA 0.05 0.19 0.49 -0.75 4.63 4.60 2k6vA27 ASP 49 HB2 0.03 0.19 -0.13 -0.04 2.71 2.76 2k6vA27 ASP 49 HB3 0.03 -0.09 0.04 -0.04 2.70 2.64 2k6vA27 VAL 50 H 0.02 0.19 0.11 -0.55 8.24 8.02 2k6vA27 VAL 50 HA 0.04 0.05 0.29 -0.75 4.13 3.74 2k6vA27 VAL 50 HB 0.03 0.03 0.15 -0.04 2.12 2.30 2k6vA27 VAL 50 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.93 2k6vA27 VAL 50 HG23 0.06 0.02 0.05 -0.04 0.95 1.04 2k6vA27 CYS 51 H 0.01 0.04 -0.56 -0.55 8.50 7.44 2k6vA27 CYS 51 HA 0.15 0.08 0.69 -0.75 4.58 4.76 2k6vA27 CYS 51 HB2 -0.10 0.06 0.06 -0.04 2.97 2.96 2k6vA27 CYS 51 HB3 -0.07 0.04 -0.06 -0.04 2.97 2.84 2k6vA27 PRO 52 HA 0.14 0.09 0.42 -0.51 4.44 4.59 2k6vA27 PRO 52 HB2 0.26 0.04 -0.01 -0.04 2.28 2.54 2k6vA27 PRO 52 HB3 0.43 0.05 0.07 -0.04 2.02 2.53 2k6vA27 PRO 52 HG2 0.12 0.06 0.12 -0.04 2.03 2.29 2k6vA27 PRO 52 HG3 0.20 0.07 0.02 -0.04 2.03 2.28 2k6vA27 PRO 52 HD2 0.07 -0.13 -0.07 -0.04 3.68 3.51 2k6vA27 PRO 52 HD3 0.19 0.11 0.03 -0.04 3.65 3.94 2k6vA27 THR 53 H 0.06 0.59 -0.21 -0.55 8.28 8.17 2k6vA27 THR 53 HA 0.04 0.10 0.46 -0.75 4.39 4.23 2k6vA27 THR 53 HB 0.01 0.02 -0.04 -0.04 4.32 4.26 2k6vA27 THR 53 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 2k6vA27 THR 54 H -0.01 0.34 -0.11 -0.55 8.28 7.95 2k6vA27 THR 54 HA -0.13 -0.01 0.31 -0.75 4.39 3.80 2k6vA27 THR 54 HB 0.02 0.20 0.19 -0.04 4.32 4.69 2k6vA27 THR 54 HG23 -0.61 -0.01 -0.15 -0.04 1.22 0.42 2k6vA27 LEU 55 H -0.16 0.55 -0.25 -0.55 8.37 7.96 2k6vA27 LEU 55 HA -0.28 -0.00 0.40 -0.75 4.35 3.71 2k6vA27 LEU 55 HB2 -0.79 0.05 0.08 -0.04 1.64 0.94 2k6vA27 LEU 55 HB3 -1.39 0.03 -0.03 -0.04 1.64 0.21 2k6vA27 LEU 55 HG 0.09 -0.02 -0.04 -0.04 1.64 1.63 2k6vA27 LEU 55 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 2k6vA27 LEU 55 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 2k6vA27 LEU 56 H -0.26 0.42 -0.29 -0.55 8.37 7.69 2k6vA27 LEU 56 HA 0.17 0.07 0.58 -0.75 4.35 4.41 2k6vA27 LEU 56 HB2 0.29 0.11 0.18 -0.04 1.64 2.17 2k6vA27 LEU 56 HB3 0.06 0.03 0.19 -0.04 1.64 1.88 2k6vA27 LEU 56 HG 0.10 -0.04 -0.07 -0.04 1.64 1.60 2k6vA27 LEU 56 HD13 0.24 0.00 0.04 -0.04 0.93 1.17 2k6vA27 LEU 56 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 2k6vA27 ALA 57 H -0.06 0.65 0.00 -0.55 8.40 8.44 2k6vA27 ALA 57 HA -0.02 -0.00 0.34 -0.75 4.34 3.91 2k6vA27 ALA 57 HB3 -0.07 0.00 0.06 -0.04 1.41 1.36 2k6vA27 LEU 58 H -0.12 0.64 -0.16 -0.55 8.37 8.18 2k6vA27 LEU 58 HA -0.06 0.03 0.38 -0.75 4.35 3.95 2k6vA27 LEU 58 HB2 -0.14 -0.05 -0.01 -0.04 1.64 1.40 2k6vA27 LEU 58 HB3 -0.23 0.07 0.03 -0.04 1.64 1.47 2k6vA27 LEU 58 HG -0.12 0.12 0.08 -0.04 1.64 1.68 2k6vA27 LEU 58 HD13 -0.19 -0.01 -0.25 -0.04 0.93 0.44 2k6vA27 LEU 58 HD23 -0.35 -0.03 -0.20 -0.04 0.89 0.28 2k6vA27 LYS 59 H 0.05 0.49 -0.15 -0.55 8.42 8.25 2k6vA27 LYS 59 HA 0.23 -0.01 0.44 -0.75 4.32 4.22 2k6vA27 LYS 59 HB2 0.02 -0.04 0.02 -0.04 1.87 1.83 2k6vA27 LYS 59 HB3 0.30 0.09 0.12 -0.04 1.79 2.25 2k6vA27 LYS 59 HG2 0.37 -0.02 0.04 -0.04 1.46 1.81 2k6vA27 LYS 59 HG3 0.16 0.12 0.14 -0.04 1.46 1.85 2k6vA27 LYS 59 HD2 0.07 -0.08 -0.34 -0.04 1.69 1.30 2k6vA27 LYS 59 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 2k6vA27 LYS 59 HE2 0.13 0.18 0.11 -0.04 2.99 3.36 2k6vA27 LYS 59 HE3 0.13 -0.08 0.02 -0.04 2.99 3.02 2k6vA27 ARG 60 H 0.05 0.56 -0.27 -0.55 8.46 8.25 2k6vA27 ARG 60 HA 0.04 0.02 0.44 -0.75 4.34 4.10 2k6vA27 ARG 60 HB2 0.02 0.10 0.12 -0.04 1.90 2.09 2k6vA27 ARG 60 HB3 0.02 -0.09 0.02 -0.04 1.80 1.71 2k6vA27 ARG 60 HG2 0.06 0.20 0.03 -0.04 1.67 1.92 2k6vA27 ARG 60 HG3 0.03 -0.10 -0.03 -0.04 1.67 1.53 2k6vA27 ARG 60 HD2 0.04 0.02 -0.02 -0.04 3.22 3.22 2k6vA27 ARG 60 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 2k6vA27 ALA 61 H 0.03 0.37 -0.36 -0.55 8.40 7.89 2k6vA27 ALA 61 HA 0.01 0.03 0.59 -0.75 4.34 4.21 2k6vA27 ALA 61 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2k6vA27 TYR 62 H 0.17 0.45 -0.04 -0.55 8.29 8.31 2k6vA27 TYR 62 HA -0.01 0.02 0.39 -0.75 4.56 4.21 2k6vA27 TYR 62 HB2 0.05 -0.03 0.04 -0.04 3.06 3.07 2k6vA27 TYR 62 HB3 -0.07 0.13 0.16 -0.04 2.98 3.16 2k6vA27 TYR 62 HD2 -0.14 0.03 -0.16 -0.04 7.15 6.84 2k6vA27 TYR 62 HE2 -0.01 0.14 0.02 -0.04 6.85 6.95 2k6vA27 GLU 63 H 0.10 0.48 -0.23 -0.55 8.60 8.40 2k6vA27 GLU 63 HA -0.02 0.03 0.45 -0.75 4.29 4.00 2k6vA27 GLU 63 HB2 0.04 0.06 0.07 -0.04 2.09 2.22 2k6vA27 GLU 63 HB3 0.02 -0.06 0.09 -0.04 1.99 1.99 2k6vA27 GLU 63 HG2 0.07 -0.05 0.02 -0.04 2.34 2.35 2k6vA27 GLU 63 HG3 0.08 0.12 0.02 -0.04 2.34 2.52 2k6vA27 LYS 64 H -0.03 0.31 -0.76 -0.55 8.42 7.38 2k6vA27 LYS 64 HA -0.03 0.05 0.72 -0.75 4.32 4.30 2k6vA27 LYS 64 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 2k6vA27 LYS 64 HB3 -0.03 0.09 0.01 -0.04 1.79 1.82 2k6vA27 LYS 64 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.35 2k6vA27 LYS 64 HG3 -0.02 -0.02 0.12 -0.04 1.46 1.50 2k6vA27 LYS 64 HD2 -0.01 -0.07 0.02 -0.04 1.69 1.59 2k6vA27 LYS 64 HD3 -0.01 0.04 0.05 -0.04 1.68 1.71 2k6vA27 LYS 64 HE2 -0.01 0.15 -0.03 -0.04 2.99 3.06 2k6vA27 LYS 64 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2k6vA27 LEU 65 H -0.15 0.36 -0.25 -0.55 8.37 7.79 2k6vA27 LEU 65 HA -0.08 0.08 0.38 -0.75 4.35 3.98 2k6vA27 LEU 65 HB2 -0.34 0.12 0.13 -0.04 1.64 1.50 2k6vA27 LEU 65 HB3 -0.16 -0.10 0.02 -0.04 1.64 1.36 2k6vA27 LEU 65 HG -0.14 0.13 0.10 -0.04 1.64 1.69 2k6vA27 LEU 65 HD13 -0.19 -0.03 -0.08 -0.04 0.93 0.60 2k6vA27 LEU 65 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 2k6vA27 PRO 66 HA -0.05 0.19 0.63 -0.51 4.44 4.70 2k6vA27 PRO 66 HB2 -0.03 -0.11 0.06 -0.04 2.28 2.16 2k6vA27 PRO 66 HB3 -0.03 0.10 0.15 -0.04 2.02 2.19 2k6vA27 PRO 66 HG2 -0.04 -0.15 0.10 -0.04 2.03 1.91 2k6vA27 PRO 66 HG3 -0.03 0.11 0.09 -0.04 2.03 2.16 2k6vA27 PRO 66 HD2 -0.06 0.07 0.26 -0.04 3.68 3.90 2k6vA27 PRO 66 HD3 -0.05 0.25 0.22 -0.04 3.65 4.03 2k6vA27 PRO 67 HA -0.05 0.12 0.28 -0.51 4.44 4.28 2k6vA27 PRO 67 HB2 -0.01 0.03 0.08 -0.04 2.28 2.34 2k6vA27 PRO 67 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 2k6vA27 PRO 67 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 2k6vA27 PRO 67 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 2k6vA27 PRO 67 HD2 -0.03 0.09 0.24 -0.04 3.68 3.94 2k6vA27 PRO 67 HD3 -0.03 0.22 0.23 -0.04 3.65 4.03 2k6vA27 LYS 68 H -0.03 0.06 -0.52 -0.55 8.42 7.38 2k6vA27 LYS 68 HA -0.00 0.17 0.77 -0.75 4.32 4.50 2k6vA27 LYS 68 HB2 -0.01 0.01 -0.00 -0.04 1.87 1.83 2k6vA27 LYS 68 HB3 -0.00 0.05 0.07 -0.04 1.79 1.86 2k6vA27 LYS 68 HG2 -0.01 -0.07 -0.10 -0.04 1.46 1.24 2k6vA27 LYS 68 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.41 2k6vA27 LYS 68 HD2 0.00 0.10 -0.16 -0.04 1.69 1.59 2k6vA27 LYS 68 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 2k6vA27 LYS 68 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2k6vA27 LYS 68 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 2k6vA27 ALA 69 H -0.04 0.28 -0.13 -0.55 8.40 7.97 2k6vA27 ALA 69 HA -0.01 0.14 0.75 -0.75 4.34 4.46 2k6vA27 ALA 69 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 2k6vA27 GLN 70 H -0.10 0.40 -0.03 -0.55 8.47 8.19 2k6vA27 GLN 70 HA -0.09 0.08 0.22 -0.75 4.36 3.81 2k6vA27 GLN 70 HB2 -0.12 0.04 0.06 -0.04 2.15 2.09 2k6vA27 GLN 70 HB3 -0.33 0.08 0.04 -0.04 2.02 1.77 2k6vA27 GLN 70 HG2 -0.04 -0.00 0.05 -0.04 2.40 2.37 2k6vA27 GLN 70 HG3 0.04 0.03 -0.08 -0.04 2.39 2.34 2k6vA27 GLN 70 HE21 0.17 0.01 -0.04 -0.04 6.97 7.07 2k6vA27 GLN 70 HE22 0.10 -0.03 -0.01 -0.04 7.69 7.70 2k6vA27 GLU 71 H 0.01 0.15 -0.37 -0.55 8.60 7.85 2k6vA27 GLU 71 HA 0.06 -0.00 0.24 -0.75 4.29 3.84 2k6vA27 GLU 71 HB2 0.03 0.09 -0.12 -0.04 2.09 2.05 2k6vA27 GLU 71 HB3 0.03 -0.05 0.02 -0.04 1.99 1.96 2k6vA27 GLU 71 HG2 0.02 -0.03 0.08 -0.04 2.34 2.38 2k6vA27 GLU 71 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.23 2k6vA27 ARG 72 H 0.04 0.42 -0.44 -0.55 8.46 7.92 2k6vA27 ARG 72 HA 0.05 0.11 0.82 -0.75 4.34 4.56 2k6vA27 ARG 72 HB2 0.04 -0.07 0.21 -0.04 1.90 2.03 2k6vA27 ARG 72 HB3 0.04 -0.02 -0.03 -0.04 1.80 1.75 2k6vA27 ARG 72 HG2 0.02 -0.03 0.03 -0.04 1.67 1.66 2k6vA27 ARG 72 HG3 0.02 0.04 0.02 -0.04 1.67 1.71 2k6vA27 ARG 72 HD2 0.02 0.18 0.09 -0.04 3.22 3.46 2k6vA27 ARG 72 HD3 0.03 -0.08 -0.07 -0.04 3.22 3.06 2k6vA27 VAL 73 H 0.09 0.60 -0.04 -0.55 8.24 8.34 2k6vA27 VAL 73 HA 0.08 0.23 0.97 -0.75 4.13 4.66 2k6vA27 VAL 73 HB 0.14 -0.02 0.07 -0.04 2.12 2.27 2k6vA27 VAL 73 HG13 0.18 -0.02 -0.17 -0.04 0.97 0.91 2k6vA27 VAL 73 HG23 0.04 0.01 -0.15 -0.04 0.95 0.82 2k6vA27 GLN 74 H 0.04 0.58 0.31 -0.55 8.47 8.85 2k6vA27 GLN 74 HA 0.12 0.16 0.75 -0.75 4.36 4.63 2k6vA27 GLN 74 HB2 -0.11 -0.04 -0.07 -0.04 2.15 1.89 2k6vA27 GLN 74 HB3 -0.07 -0.03 -0.03 -0.04 2.02 1.86 2k6vA27 GLN 74 HG2 0.09 0.10 0.03 -0.04 2.40 2.58 2k6vA27 GLN 74 HG3 0.07 0.06 -0.57 -0.04 2.39 1.90 2k6vA27 GLN 74 HE21 -0.03 0.04 -0.07 -0.04 6.97 6.87 2k6vA27 GLN 74 HE22 -0.05 -0.06 -0.08 -0.04 7.69 7.46 2k6vA27 VAL 75 H -0.05 0.28 0.18 -0.55 8.24 8.11 2k6vA27 VAL 75 HA -0.16 0.19 0.96 -0.75 4.13 4.37 2k6vA27 VAL 75 HB -1.42 -0.03 0.08 -0.04 2.12 0.71 2k6vA27 VAL 75 HG13 -0.37 -0.01 -0.16 -0.04 0.97 0.39 2k6vA27 VAL 75 HG23 -0.37 0.01 -0.19 -0.04 0.95 0.36 2k6vA27 ILE 76 H -0.07 0.69 0.29 -0.55 8.25 8.61 2k6vA27 ILE 76 HA 0.02 0.24 0.91 -0.75 4.18 4.60 2k6vA27 ILE 76 HB 0.08 -0.02 0.03 -0.04 1.89 1.94 2k6vA27 ILE 76 HG12 0.25 -0.04 -0.19 -0.04 1.49 1.47 2k6vA27 ILE 76 HG13 0.06 0.03 -0.16 -0.04 1.21 1.11 2k6vA27 ILE 76 HG23 0.13 -0.03 -0.29 -0.04 0.93 0.70 2k6vA27 ILE 76 HD13 -0.26 0.04 -0.43 -0.04 0.88 0.19 2k6vA27 PHE 77 H 0.14 0.68 0.32 -0.55 8.34 8.93 2k6vA27 PHE 77 HA -0.07 0.14 0.84 -0.75 4.62 4.77 2k6vA27 PHE 77 HB2 -0.00 0.03 -0.00 -0.04 3.15 3.13 2k6vA27 PHE 77 HB3 -0.00 -0.04 0.18 -0.04 3.06 3.15 2k6vA27 PHE 77 HD2 0.06 -0.05 -0.20 -0.04 7.28 7.05 2k6vA27 PHE 77 HE2 -0.10 -0.05 -0.23 -0.04 7.38 6.96 2k6vA27 PHE 77 HZ -0.24 -0.14 -0.30 -0.04 7.32 6.60 2k6vA27 VAL 78 H -0.73 0.80 0.41 -0.55 8.24 8.16 2k6vA27 VAL 78 HA -0.31 0.14 0.89 -0.75 4.13 4.09 2k6vA27 VAL 78 HB -1.12 0.05 0.02 -0.04 2.12 1.03 2k6vA27 VAL 78 HG13 -0.62 -0.01 -0.15 -0.04 0.97 0.14 2k6vA27 VAL 78 HG23 -0.60 -0.00 -0.20 -0.04 0.95 0.10 2k6vA27 SER 79 H -0.20 0.47 0.35 -0.55 8.46 8.53 2k6vA27 SER 79 HA -0.14 0.18 0.62 -0.75 4.49 4.40 2k6vA27 SER 79 HB2 -0.04 -0.07 0.28 -0.04 3.95 4.09 2k6vA27 SER 79 HB3 0.02 -0.08 0.03 -0.04 3.93 3.86 2k6vA27 VAL 80 H -0.08 0.58 0.36 -0.55 8.24 8.55 2k6vA27 VAL 80 HA -0.29 0.14 0.42 -0.75 4.13 3.65 2k6vA27 VAL 80 HB -0.04 -0.02 -0.08 -0.04 2.12 1.94 2k6vA27 VAL 80 HG13 -0.22 -0.02 -0.08 -0.04 0.97 0.61 2k6vA27 VAL 80 HG23 -0.07 0.06 -0.14 -0.04 0.95 0.76 2k6vA27 ASP 81 H -0.15 0.10 -0.06 -0.55 8.40 7.75 2k6vA27 ASP 81 HA -0.09 0.23 0.81 -0.75 4.63 4.83 2k6vA27 ASP 81 HB2 -0.61 0.04 -0.02 -0.04 2.71 2.08 2k6vA27 ASP 81 HB3 -0.30 -0.02 0.16 -0.04 2.70 2.50 2k6vA27 PRO 82 HA -0.01 0.21 0.22 -0.51 4.44 4.35 2k6vA27 PRO 82 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.20 2k6vA27 PRO 82 HB3 -0.01 0.12 0.08 -0.04 2.02 2.16 2k6vA27 PRO 82 HG2 0.03 -0.04 0.06 -0.04 2.03 2.04 2k6vA27 PRO 82 HG3 0.03 0.03 0.05 -0.04 2.03 2.09 2k6vA27 PRO 82 HD2 0.02 0.12 0.13 -0.04 3.68 3.91 2k6vA27 PRO 82 HD3 -0.04 0.26 -0.30 -0.04 3.65 3.53 2k6vA27 GLU 83 H 0.02 0.12 -0.27 -0.55 8.60 7.92 2k6vA27 GLU 83 HA 0.03 0.12 0.48 -0.75 4.29 4.17 2k6vA27 GLU 83 HB2 0.09 0.03 -0.07 -0.04 2.09 2.10 2k6vA27 GLU 83 HB3 0.05 0.04 0.09 -0.04 1.99 2.13 2k6vA27 GLU 83 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 2k6vA27 GLU 83 HG3 0.02 -0.04 -0.05 -0.04 2.34 2.23 2k6vA27 ARG 84 H 0.01 0.22 -0.41 -0.55 8.46 7.73 2k6vA27 ARG 84 HA 0.02 0.17 0.72 -0.75 4.34 4.50 2k6vA27 ARG 84 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.82 2k6vA27 ARG 84 HB3 0.01 -0.00 0.03 -0.04 1.80 1.80 2k6vA27 ARG 84 HG2 -0.08 0.01 -0.00 -0.04 1.67 1.56 2k6vA27 ARG 84 HG3 -0.01 0.06 0.05 -0.04 1.67 1.72 2k6vA27 ARG 84 HD2 0.07 -0.17 -0.60 -0.04 3.22 2.48 2k6vA27 ARG 84 HD3 -0.01 -0.03 -0.13 -0.04 3.22 3.01 2k6vA27 ASP 85 H 0.01 0.40 0.06 -0.55 8.40 8.32 2k6vA27 ASP 85 HA 0.05 0.17 0.78 -0.75 4.63 4.88 2k6vA27 ASP 85 HB2 0.04 0.04 0.06 -0.04 2.71 2.80 2k6vA27 ASP 85 HB3 0.08 -0.03 0.04 -0.04 2.70 2.75 2k6vA27 PRO 86 HA 0.03 0.20 0.58 -0.51 4.44 4.75 2k6vA27 PRO 86 HB2 0.03 -0.04 0.03 -0.04 2.28 2.25 2k6vA27 PRO 86 HB3 0.03 0.12 0.03 -0.04 2.02 2.15 2k6vA27 PRO 86 HG2 0.03 -0.16 0.02 -0.04 2.03 1.88 2k6vA27 PRO 86 HG3 0.03 0.11 -0.03 -0.04 2.03 2.10 2k6vA27 PRO 86 HD2 0.04 0.13 0.13 -0.04 3.68 3.93 2k6vA27 PRO 86 HD3 0.03 0.20 -0.40 -0.04 3.65 3.44 2k6vA27 PRO 87 HA 0.06 0.07 -0.05 -0.51 4.44 4.01 2k6vA27 PRO 87 HB2 0.05 -0.02 -0.08 -0.04 2.28 2.19 2k6vA27 PRO 87 HB3 0.04 0.10 0.14 -0.04 2.02 2.26 2k6vA27 PRO 87 HG2 0.03 -0.01 -0.03 -0.04 2.03 1.98 2k6vA27 PRO 87 HG3 0.03 0.15 -0.03 -0.04 2.03 2.14 2k6vA27 PRO 87 HD2 0.03 0.09 0.14 -0.04 3.68 3.91 2k6vA27 PRO 87 HD3 0.03 0.24 0.16 -0.04 3.65 4.03 2k6vA27 GLU 88 H 0.04 0.16 -0.23 -0.55 8.60 8.02 2k6vA27 GLU 88 HA 0.04 0.13 0.60 -0.75 4.29 4.30 2k6vA27 GLU 88 HB2 0.03 0.04 -0.05 -0.04 2.09 2.07 2k6vA27 GLU 88 HB3 0.03 0.07 0.09 -0.04 1.99 2.14 2k6vA27 GLU 88 HG2 0.02 0.08 0.02 -0.04 2.34 2.43 2k6vA27 GLU 88 HG3 0.03 -0.03 0.04 -0.04 2.34 2.33 2k6vA27 VAL 89 H 0.04 0.23 -0.21 -0.55 8.24 7.75 2k6vA27 VAL 89 HA 0.06 0.11 0.58 -0.75 4.13 4.13 2k6vA27 VAL 89 HB 0.05 -0.01 0.10 -0.04 2.12 2.22 2k6vA27 VAL 89 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 2k6vA27 VAL 89 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2k6vA27 ALA 90 H 0.07 0.32 -0.31 -0.55 8.40 7.93 2k6vA27 ALA 90 HA 0.03 0.04 0.42 -0.75 4.34 4.08 2k6vA27 ALA 90 HB3 0.16 0.05 -0.18 -0.04 1.41 1.40 2k6vA27 ASP 91 H 0.06 0.57 -0.10 -0.55 8.40 8.38 2k6vA27 ASP 91 HA 0.07 -0.06 0.39 -0.75 4.63 4.27 2k6vA27 ASP 91 HB2 0.06 0.18 0.28 -0.04 2.71 3.20 2k6vA27 ASP 91 HB3 0.05 0.03 0.26 -0.04 2.70 2.99 2k6vA27 ARG 92 H 0.04 0.47 -0.14 -0.55 8.46 8.29 2k6vA27 ARG 92 HA 0.01 0.07 0.34 -0.75 4.34 4.00 2k6vA27 ARG 92 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.88 2k6vA27 ARG 92 HB3 0.02 0.07 0.13 -0.04 1.80 1.98 2k6vA27 ARG 92 HG2 0.06 0.01 0.05 -0.04 1.67 1.75 2k6vA27 ARG 92 HG3 0.04 -0.01 -0.21 -0.04 1.67 1.45 2k6vA27 ARG 92 HD2 0.03 0.02 -0.06 -0.04 3.22 3.17 2k6vA27 ARG 92 HD3 0.05 -0.07 0.01 -0.04 3.22 3.17 2k6vA27 TYR 93 H 0.11 0.20 -0.64 -0.55 8.29 7.41 2k6vA27 TYR 93 HA -0.02 0.08 0.53 -0.75 4.56 4.40 2k6vA27 TYR 93 HB2 -0.07 0.16 0.10 -0.04 3.06 3.21 2k6vA27 TYR 93 HB3 -0.24 0.03 0.06 -0.04 2.98 2.78 2k6vA27 TYR 93 HD2 -0.04 0.04 -0.17 -0.04 7.15 6.95 2k6vA27 TYR 93 HE2 0.09 -0.02 -0.07 -0.04 6.85 6.81 2k6vA27 ALA 94 H -0.00 0.51 -0.03 -0.55 8.40 8.33 2k6vA27 ALA 94 HA 0.15 0.01 0.39 -0.75 4.34 4.15 2k6vA27 ALA 94 HB3 0.03 -0.01 -0.08 -0.04 1.41 1.32 2k6vA27 LYS 95 H 0.09 0.55 -0.16 -0.55 8.42 8.35 2k6vA27 LYS 95 HA 0.04 0.22 0.29 -0.75 4.32 4.11 2k6vA27 LYS 95 HB2 0.05 -0.01 0.02 -0.04 1.87 1.89 2k6vA27 LYS 95 HB3 0.01 -0.00 -0.00 -0.04 1.79 1.75 2k6vA27 LYS 95 HG2 -0.06 -0.08 -0.03 -0.04 1.46 1.25 2k6vA27 LYS 95 HG3 -0.09 -0.01 0.09 -0.04 1.46 1.41 2k6vA27 LYS 95 HD2 -0.05 -0.01 0.13 -0.04 1.69 1.72 2k6vA27 LYS 95 HD3 -0.00 0.27 0.13 -0.04 1.68 2.03 2k6vA27 LYS 95 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2k6vA27 LYS 95 HE3 -0.01 -0.07 -0.00 -0.04 2.99 2.87 2k6vA27 ALA 96 H 0.00 0.23 -0.62 -0.55 8.40 7.47 2k6vA27 ALA 96 HA -0.14 0.01 0.45 -0.75 4.34 3.91 2k6vA27 ALA 96 HB3 -0.25 0.04 0.09 -0.04 1.41 1.25 2k6vA27 PHE 97 H 0.19 0.35 -0.31 -0.55 8.34 8.01 2k6vA27 PHE 97 HA -0.04 0.03 0.52 -0.75 4.62 4.37 2k6vA27 PHE 97 HB2 0.14 0.22 0.12 -0.04 3.15 3.59 2k6vA27 PHE 97 HB3 0.08 -0.02 -0.04 -0.04 3.06 3.03 2k6vA27 PHE 97 HD2 0.03 0.13 -0.02 -0.04 7.28 7.38 2k6vA27 PHE 97 HE2 0.01 -0.05 -0.03 -0.04 7.38 7.27 2k6vA27 PHE 97 HZ 0.04 -0.09 0.04 -0.04 7.32 7.26 2k6vA27 HIS 98 H -0.08 0.26 -0.28 -0.55 8.41 7.77 2k6vA27 HIS 98 HA -0.25 0.09 0.50 -0.75 4.63 4.22 2k6vA27 HIS 98 HB2 -0.43 0.17 -0.09 -0.04 3.26 2.87 2k6vA27 HIS 98 HB3 -1.46 -0.05 -0.18 -0.04 3.20 1.46 2k6vA27 HIS 98 HD2 -0.20 0.05 0.03 -0.04 6.97 6.80 2k6vA27 HIS 98 HE1 -0.73 0.14 -0.11 -0.04 7.75 7.01 2k6vA27 PRO 99 HA -0.24 0.15 0.23 -0.51 4.44 4.08 2k6vA27 PRO 99 HB2 -0.18 0.02 0.01 -0.04 2.28 2.08 2k6vA27 PRO 99 HB3 -0.17 0.03 0.10 -0.04 2.02 1.95 2k6vA27 PRO 99 HG2 -0.32 0.00 0.08 -0.04 2.03 1.75 2k6vA27 PRO 99 HG3 -0.15 0.03 0.07 -0.04 2.03 1.94 2k6vA27 PRO 99 HD2 -0.34 0.11 0.19 -0.04 3.68 3.59 2k6vA27 PRO 99 HD3 -0.21 0.17 0.13 -0.04 3.65 3.71 2k6vA27 SER 100 H -1.26 0.10 -0.20 -0.55 8.46 6.55 2k6vA27 SER 100 HA -0.11 0.17 0.71 -0.75 4.49 4.51 2k6vA27 SER 100 HB2 -0.09 -0.04 0.03 -0.04 3.95 3.80 2k6vA27 SER 100 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 2k6vA27 PHE 101 H -0.09 0.28 -0.50 -0.55 8.34 7.48 2k6vA27 PHE 101 HA -0.01 0.14 0.79 -0.75 4.62 4.79 2k6vA27 PHE 101 HB2 0.01 0.14 -0.17 -0.04 3.15 3.09 2k6vA27 PHE 101 HB3 0.04 -0.10 -0.05 -0.04 3.06 2.91 2k6vA27 PHE 101 HD2 0.06 0.14 -0.13 -0.04 7.28 7.30 2k6vA27 PHE 101 HE2 -0.18 0.02 -0.08 -0.04 7.38 7.10 2k6vA27 PHE 101 HZ -0.14 -0.03 -0.14 -0.04 7.32 6.97 2k6vA27 LEU 102 H 0.12 0.45 0.25 -0.55 8.37 8.64 2k6vA27 LEU 102 HA 0.09 0.11 0.78 -0.75 4.35 4.58 2k6vA27 LEU 102 HB2 0.07 0.10 -0.20 -0.04 1.64 1.57 2k6vA27 LEU 102 HB3 0.07 0.00 0.02 -0.04 1.64 1.70 2k6vA27 LEU 102 HG 0.11 -0.03 -0.34 -0.04 1.64 1.33 2k6vA27 LEU 102 HD13 0.08 -0.04 0.05 -0.04 0.93 0.98 2k6vA27 LEU 102 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.82 2k6vA27 GLY 103 H 0.09 0.18 0.20 -0.55 8.43 8.35 2k6vA27 GLY 103 HA2 0.21 0.23 0.92 -0.51 4.01 4.86 2k6vA27 GLY 103 HA3 0.13 -0.08 -0.09 -0.51 4.01 3.46 2k6vA27 LEU 104 H 0.13 0.73 0.34 -0.55 8.37 9.01 2k6vA27 LEU 104 HA 0.06 0.17 1.05 -0.75 4.35 4.87 2k6vA27 LEU 104 HB2 -0.03 -0.00 0.06 -0.04 1.64 1.62 2k6vA27 LEU 104 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.55 2k6vA27 LEU 104 HG 0.10 -0.02 -0.45 -0.04 1.64 1.24 2k6vA27 LEU 104 HD13 0.20 -0.02 -0.28 -0.04 0.93 0.79 2k6vA27 LEU 104 HD23 0.12 0.03 -0.32 -0.04 0.89 0.68 2k6vA27 SER 105 H 0.03 0.62 0.35 -0.55 8.46 8.91 2k6vA27 SER 105 HA -0.03 0.06 0.50 -0.75 4.49 4.27 2k6vA27 SER 105 HB2 0.03 0.00 -0.07 -0.04 3.95 3.86 2k6vA27 SER 105 HB3 0.03 -0.17 0.06 -0.04 3.93 3.80 2k6vA27 GLY 106 H -0.01 0.33 0.20 -0.55 8.43 8.40 2k6vA27 GLY 106 HA2 0.02 0.15 0.56 -0.51 4.01 4.23 2k6vA27 GLY 106 HA3 0.02 -0.01 0.40 -0.51 4.01 3.90 2k6vA27 SER 107 H 0.02 0.13 0.15 -0.55 8.46 8.21 2k6vA27 SER 107 HA 0.02 0.16 0.43 -0.75 4.49 4.34 2k6vA27 SER 107 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 2k6vA27 SER 107 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 2k6vA27 PRO 108 HA 0.08 0.14 0.29 -0.51 4.44 4.44 2k6vA27 PRO 108 HB2 0.07 0.07 0.05 -0.04 2.28 2.44 2k6vA27 PRO 108 HB3 0.09 0.08 0.15 -0.04 2.02 2.30 2k6vA27 PRO 108 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 2k6vA27 PRO 108 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 2k6vA27 PRO 108 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 2k6vA27 PRO 108 HD3 0.03 0.17 0.21 -0.04 3.65 4.02 2k6vA27 GLU 109 H 0.03 0.10 -0.28 -0.55 8.60 7.91 2k6vA27 GLU 109 HA 0.04 0.10 0.46 -0.75 4.29 4.14 2k6vA27 GLU 109 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 2k6vA27 GLU 109 HB3 0.02 0.06 0.05 -0.04 1.99 2.08 2k6vA27 GLU 109 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2k6vA27 GLU 109 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 2k6vA27 ALA 110 H 0.04 0.32 -0.09 -0.55 8.40 8.12 2k6vA27 ALA 110 HA 0.05 0.05 0.51 -0.75 4.34 4.20 2k6vA27 ALA 110 HB3 0.04 0.07 0.14 -0.04 1.41 1.61 2k6vA27 VAL 111 H 0.05 0.25 -0.32 -0.55 8.24 7.67 2k6vA27 VAL 111 HA 0.00 0.01 0.42 -0.75 4.13 3.81 2k6vA27 VAL 111 HB 0.09 0.07 0.14 -0.04 2.12 2.38 2k6vA27 VAL 111 HG13 -0.29 0.01 0.01 -0.04 0.97 0.65 2k6vA27 VAL 111 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 2k6vA27 ARG 112 H 0.14 0.47 -0.11 -0.55 8.46 8.42 2k6vA27 ARG 112 HA 0.25 0.04 0.54 -0.75 4.34 4.42 2k6vA27 ARG 112 HB2 0.07 0.12 0.23 -0.04 1.90 2.28 2k6vA27 ARG 112 HB3 0.05 -0.02 0.05 -0.04 1.80 1.83 2k6vA27 ARG 112 HG2 0.11 0.15 0.04 -0.04 1.67 1.93 2k6vA27 ARG 112 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 2k6vA27 ARG 112 HD2 0.05 0.01 0.03 -0.04 3.22 3.26 2k6vA27 ARG 112 HD3 -0.18 -0.02 0.01 -0.04 3.22 2.99 2k6vA27 GLU 113 H 0.07 0.48 -0.04 -0.55 8.60 8.57 2k6vA27 GLU 113 HA 0.04 0.03 0.41 -0.75 4.29 4.01 2k6vA27 GLU 113 HB2 0.07 0.18 0.32 -0.04 2.09 2.61 2k6vA27 GLU 113 HB3 0.06 -0.06 0.13 -0.04 1.99 2.07 2k6vA27 GLU 113 HG2 0.03 0.05 0.10 -0.04 2.34 2.49 2k6vA27 GLU 113 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 2k6vA27 ALA 114 H 0.09 0.50 -0.00 -0.55 8.40 8.44 2k6vA27 ALA 114 HA 0.10 0.01 0.33 -0.75 4.34 4.03 2k6vA27 ALA 114 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2k6vA27 ALA 115 H 0.18 0.50 -0.22 -0.55 8.40 8.30 2k6vA27 ALA 115 HA -0.07 -0.07 0.44 -0.75 4.34 3.89 2k6vA27 ALA 115 HB3 0.16 0.07 0.14 -0.04 1.41 1.74 2k6vA27 GLN 116 H 0.05 0.65 -0.01 -0.55 8.47 8.62 2k6vA27 GLN 116 HA 0.00 0.02 0.51 -0.75 4.36 4.14 2k6vA27 GLN 116 HB2 0.01 0.11 0.20 -0.04 2.15 2.43 2k6vA27 GLN 116 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.98 2k6vA27 GLN 116 HG2 0.04 0.15 0.09 -0.04 2.40 2.64 2k6vA27 GLN 116 HG3 0.01 -0.09 0.01 -0.04 2.39 2.28 2k6vA27 GLN 116 HE21 0.00 0.01 0.05 -0.04 6.97 6.99 2k6vA27 GLN 116 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 2k6vA27 THR 117 H -0.06 0.44 -0.13 -0.55 8.28 7.98 2k6vA27 THR 117 HA -0.15 0.03 0.53 -0.75 4.39 4.05 2k6vA27 THR 117 HB -0.28 0.06 0.21 -0.04 4.32 4.28 2k6vA27 THR 117 HG23 -0.67 -0.02 -0.09 -0.04 1.22 0.39 2k6vA27 PHE 118 H -0.23 0.51 0.01 -0.55 8.34 8.08 2k6vA27 PHE 118 HA -0.29 0.07 0.42 -0.75 4.62 4.06 2k6vA27 PHE 118 HB2 -0.63 0.04 0.10 -0.04 3.15 2.63 2k6vA27 PHE 118 HB3 -2.20 -0.05 -0.00 -0.04 3.06 0.77 2k6vA27 PHE 118 HD2 -0.09 0.05 -0.06 -0.04 7.28 7.14 2k6vA27 PHE 118 HE2 -0.04 -0.04 -0.15 -0.04 7.38 7.11 2k6vA27 PHE 118 HZ 0.28 -0.04 -0.15 -0.04 7.32 7.37 2k6vA27 GLY 119 H -0.08 0.38 -0.28 -0.55 8.43 7.91 2k6vA27 GLY 119 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 2k6vA27 GLY 119 HA3 0.08 0.07 0.70 -0.51 4.01 4.36 2k6vA27 VAL 120 H -0.15 0.52 0.13 -0.55 8.24 8.19 2k6vA27 VAL 120 HA -0.25 0.02 0.61 -0.75 4.13 3.75 2k6vA27 VAL 120 HB -0.59 -0.03 0.16 -0.04 2.12 1.62 2k6vA27 VAL 120 HG13 -0.41 -0.03 -0.20 -0.04 0.97 0.30 2k6vA27 VAL 120 HG23 -1.05 0.00 -0.06 -0.04 0.95 -0.19 2k6vA27 PHE 121 H -0.61 0.17 0.18 -0.55 8.34 7.53 2k6vA27 PHE 121 HA 0.02 0.15 0.81 -0.75 4.62 4.84 2k6vA27 PHE 121 HB2 -0.01 -0.02 -0.01 -0.04 3.15 3.07 2k6vA27 PHE 121 HB3 -0.01 0.07 -0.01 -0.04 3.06 3.07 2k6vA27 PHE 121 HD2 0.00 0.09 -0.06 -0.04 7.28 7.27 2k6vA27 PHE 121 HE2 0.01 0.02 0.00 -0.04 7.38 7.37 2k6vA27 PHE 121 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27 2k6vA27 TYR 122 H 0.04 0.30 0.15 -0.55 8.29 8.23 2k6vA27 TYR 122 HA 0.03 0.23 0.65 -0.75 4.56 4.72 2k6vA27 TYR 122 HB2 0.02 0.10 0.20 -0.04 3.06 3.35 2k6vA27 TYR 122 HB3 -0.04 -0.08 -0.07 -0.04 2.98 2.74 2k6vA27 TYR 122 HD2 -0.03 0.02 -0.13 -0.04 7.15 6.98 2k6vA27 TYR 122 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75 2k6vA27 GLN 123 H 0.12 0.70 0.40 -0.55 8.47 9.15 2k6vA27 GLN 123 HA -0.15 0.15 0.70 -0.75 4.36 4.30 2k6vA27 GLN 123 HB2 -0.03 0.07 -0.18 -0.04 2.15 1.97 2k6vA27 GLN 123 HB3 0.03 -0.05 -0.02 -0.04 2.02 1.94 2k6vA27 GLN 123 HG2 -0.03 -0.01 -0.00 -0.04 2.40 2.32 2k6vA27 GLN 123 HG3 -0.06 0.05 0.09 -0.04 2.39 2.43 2k6vA27 GLN 123 HE21 0.03 -0.07 -0.16 -0.04 6.97 6.72 2k6vA27 GLN 123 HE22 0.02 0.01 -0.07 -0.04 7.69 7.60 2k6vA27 LYS 124 H -0.06 0.29 0.21 -0.55 8.42 8.31 2k6vA27 LYS 124 HA 0.04 -0.02 0.36 -0.75 4.32 3.95 2k6vA27 LYS 124 HB2 -0.06 0.13 0.06 -0.04 1.87 1.96 2k6vA27 LYS 124 HB3 0.01 0.02 0.26 -0.04 1.79 2.04 2k6vA27 LYS 124 HG2 -0.11 -0.05 0.03 -0.04 1.46 1.28 2k6vA27 LYS 124 HG3 -0.26 0.02 0.02 -0.04 1.46 1.21 2k6vA27 LYS 124 HD2 -0.24 -0.01 -0.03 -0.04 1.69 1.37 2k6vA27 LYS 124 HD3 -0.56 0.04 -0.08 -0.04 1.68 1.05 2k6vA27 LYS 124 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2k6vA27 LYS 124 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2k6vA27 SER 125 H 0.07 0.74 0.30 -0.55 8.46 9.03 2k6vA27 SER 125 HA 0.02 0.16 0.76 -0.75 4.49 4.68 2k6vA27 SER 125 HB2 0.02 0.07 -0.21 -0.04 3.95 3.79 2k6vA27 SER 125 HB3 0.06 0.03 -0.04 -0.04 3.93 3.94 2k6vA27 GLN 126 H 0.07 0.18 0.15 -0.55 8.47 8.32 2k6vA27 GLN 126 HA 0.07 0.07 0.32 -0.75 4.36 4.07 2k6vA27 GLN 126 HB2 0.12 0.05 -0.15 -0.04 2.15 2.13 2k6vA27 GLN 126 HB3 0.08 0.04 0.11 -0.04 2.02 2.21 2k6vA27 GLN 126 HG2 0.07 0.03 -0.08 -0.04 2.40 2.39 2k6vA27 GLN 126 HG3 0.06 0.04 0.01 -0.04 2.39 2.46 2k6vA27 GLN 126 HE21 0.10 0.04 -0.26 -0.04 6.97 6.81 2k6vA27 GLN 126 HE22 0.08 -0.00 -0.19 -0.04 7.69 7.54 2k6vA27 TYR 127 H 0.20 -0.05 -0.55 -0.55 8.29 7.34 2k6vA27 TYR 127 HA 0.13 0.18 0.51 -0.75 4.56 4.63 2k6vA27 TYR 127 HB2 -0.05 0.02 -0.01 -0.04 3.06 2.99 2k6vA27 TYR 127 HB3 -0.02 -0.07 0.03 -0.04 2.98 2.88 2k6vA27 TYR 127 HD2 0.04 0.02 -0.14 -0.04 7.15 7.03 2k6vA27 TYR 127 HE2 0.03 0.01 -0.21 -0.04 6.85 6.64 2k6vA27 ARG 128 H -0.36 0.56 0.44 -0.55 8.46 8.55 2k6vA27 ARG 128 HA -0.55 0.08 0.41 -0.75 4.34 3.53 2k6vA27 ARG 128 HB2 -0.14 -0.01 0.07 -0.04 1.90 1.77 2k6vA27 ARG 128 HB3 -0.16 -0.05 0.15 -0.04 1.80 1.70 2k6vA27 ARG 128 HG2 -0.09 0.05 0.19 -0.04 1.67 1.78 2k6vA27 ARG 128 HG3 -0.07 0.07 -0.30 -0.04 1.67 1.32 2k6vA27 ARG 128 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2k6vA27 ARG 128 HD3 -0.05 -0.04 0.04 -0.04 3.22 3.13 2k6vA27 GLY 129 H -0.46 0.39 0.33 -0.55 8.43 8.14 2k6vA27 GLY 129 HA2 -0.13 0.17 0.62 -0.51 4.01 4.16 2k6vA27 GLY 129 HA3 -0.09 -0.01 0.33 -0.51 4.01 3.72 2k6vA27 PRO 130 HA 0.22 0.12 0.27 -0.51 4.44 4.54 2k6vA27 PRO 130 HB2 0.07 0.07 -0.01 -0.04 2.28 2.37 2k6vA27 PRO 130 HB3 0.09 0.05 0.10 -0.04 2.02 2.21 2k6vA27 PRO 130 HG2 0.03 -0.03 0.12 -0.04 2.03 2.11 2k6vA27 PRO 130 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 2k6vA27 PRO 130 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 2k6vA27 PRO 130 HD3 0.05 0.19 0.20 -0.04 3.65 4.05 2k6vA27 GLY 131 H 0.03 -0.02 -0.08 -0.55 8.43 7.81 2k6vA27 GLY 131 HA2 -0.12 0.23 0.76 -0.51 4.01 4.37 2k6vA27 GLY 131 HA3 -0.05 0.02 0.28 -0.51 4.01 3.75 2k6vA27 GLU 132 H 0.01 -0.15 -0.29 -0.55 8.60 7.62 2k6vA27 GLU 132 HA -0.02 0.17 0.48 -0.75 4.29 4.17 2k6vA27 GLU 132 HB2 -0.07 -0.15 0.18 -0.04 2.09 2.01 2k6vA27 GLU 132 HB3 -0.03 0.10 0.07 -0.04 1.99 2.08 2k6vA27 GLU 132 HG2 -0.03 0.07 -0.01 -0.04 2.34 2.33 2k6vA27 GLU 132 HG3 -0.02 0.05 -0.08 -0.04 2.34 2.25 2k6vA27 TYR 133 H -0.06 0.58 0.23 -0.55 8.29 8.48 2k6vA27 TYR 133 HA 0.06 0.12 0.09 -0.75 4.56 4.08 2k6vA27 TYR 133 HB2 0.14 0.11 0.07 -0.04 3.06 3.33 2k6vA27 TYR 133 HB3 0.27 0.02 -0.04 -0.04 2.98 3.19 2k6vA27 TYR 133 HD2 0.12 0.05 -0.45 -0.04 7.15 6.82 2k6vA27 TYR 133 HE2 0.00 0.02 -0.13 -0.04 6.85 6.70 2k6vA27 LEU 134 H 0.30 0.67 0.24 -0.55 8.37 9.02 2k6vA27 LEU 134 HA 0.12 0.16 0.74 -0.75 4.35 4.62 2k6vA27 LEU 134 HB2 0.13 -0.06 -0.08 -0.04 1.64 1.59 2k6vA27 LEU 134 HB3 0.14 0.06 -0.06 -0.04 1.64 1.74 2k6vA27 LEU 134 HG 0.08 0.02 -0.34 -0.04 1.64 1.36 2k6vA27 LEU 134 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 2k6vA27 LEU 134 HD23 0.09 0.02 0.09 -0.04 0.89 1.05 2k6vA27 VAL 135 H 0.09 0.21 0.14 -0.55 8.24 8.12 2k6vA27 VAL 135 HA 0.09 0.08 0.98 -0.75 4.13 4.52 2k6vA27 VAL 135 HB -0.07 -0.02 0.03 -0.04 2.12 2.03 2k6vA27 VAL 135 HG13 -0.69 -0.02 -0.01 -0.04 0.97 0.21 2k6vA27 VAL 135 HG23 -0.05 0.03 -0.14 -0.04 0.95 0.75 2k6vA27 ASP 136 H 0.11 0.66 0.17 -0.55 8.40 8.80 2k6vA27 ASP 136 HA 0.18 0.12 0.73 -0.75 4.63 4.90 2k6vA27 ASP 136 HB2 0.10 -0.09 0.09 -0.04 2.71 2.77 2k6vA27 ASP 136 HB3 0.10 0.06 -0.01 -0.04 2.70 2.81 2k6vA27 HIS 137 H 0.12 0.21 0.14 -0.55 8.41 8.34 2k6vA27 HIS 137 HA 0.06 0.18 0.98 -0.75 4.63 5.09 2k6vA27 HIS 137 HB2 0.06 0.06 -0.18 -0.04 3.26 3.16 2k6vA27 HIS 137 HB3 0.10 -0.00 -0.40 -0.04 3.20 2.85 2k6vA27 HIS 137 HD2 0.20 0.18 0.02 -0.04 6.97 7.32 2k6vA27 HIS 137 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.64 2k6vA27 THR 138 H -0.11 0.26 0.15 -0.55 8.28 8.03 2k6vA27 THR 138 HA -0.30 0.07 0.74 -0.75 4.39 4.14 2k6vA27 THR 138 HB -0.44 -0.04 0.23 -0.04 4.32 4.03 2k6vA27 THR 138 HG23 -0.33 0.01 -0.07 -0.04 1.22 0.80 2k6vA27 ALA 139 H -0.19 0.22 0.12 -0.55 8.40 8.01 2k6vA27 ALA 139 HA 0.03 0.32 0.71 -0.75 4.34 4.65 2k6vA27 ALA 139 HB3 0.04 -0.03 0.17 -0.04 1.41 1.56 2k6vA27 THR 140 H 0.06 0.42 0.31 -0.55 8.28 8.51 2k6vA27 THR 140 HA -0.03 0.19 0.85 -0.75 4.39 4.66 2k6vA27 THR 140 HB -0.11 0.03 -0.08 -0.04 4.32 4.11 2k6vA27 THR 140 HG23 -0.80 0.01 -0.17 -0.04 1.22 0.22 2k6vA27 THR 141 H -0.19 0.60 0.35 -0.55 8.28 8.49 2k6vA27 THR 141 HA 0.14 0.25 0.94 -0.75 4.39 4.96 2k6vA27 THR 141 HB 0.04 -0.10 0.03 -0.04 4.32 4.25 2k6vA27 THR 141 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.96 2k6vA27 PHE 142 H 0.08 0.79 0.32 -0.55 8.34 8.97 2k6vA27 PHE 142 HA -0.04 0.15 1.00 -0.75 4.62 4.98 2k6vA27 PHE 142 HB2 -0.61 -0.01 0.17 -0.04 3.15 2.66 2k6vA27 PHE 142 HB3 0.00 0.04 -0.00 -0.04 3.06 3.06 2k6vA27 PHE 142 HD2 0.04 0.08 -0.06 -0.04 7.28 7.30 2k6vA27 PHE 142 HE2 -0.08 0.08 -0.09 -0.04 7.38 7.25 2k6vA27 PHE 142 HZ -0.16 -0.03 -0.22 -0.04 7.32 6.87 2k6vA27 VAL 143 H -0.02 0.75 0.39 -0.55 8.24 8.82 2k6vA27 VAL 143 HA 0.05 0.29 0.91 -0.75 4.13 4.63 2k6vA27 VAL 143 HB -0.10 -0.07 0.13 -0.04 2.12 2.03 2k6vA27 VAL 143 HG13 0.01 0.02 -0.20 -0.04 0.97 0.76 2k6vA27 VAL 143 HG23 -0.11 -0.02 -0.18 -0.04 0.95 0.61 2k6vA27 VAL 144 H 0.12 0.70 0.35 -0.55 8.24 8.85 2k6vA27 VAL 144 HA 0.12 0.24 0.88 -0.75 4.13 4.62 2k6vA27 VAL 144 HB 0.22 -0.03 0.11 -0.04 2.12 2.38 2k6vA27 VAL 144 HG13 0.15 -0.01 -0.38 -0.04 0.97 0.69 2k6vA27 VAL 144 HG23 0.38 -0.01 -0.34 -0.04 0.95 0.95 2k6vA27 LYS 145 H 0.06 0.48 0.23 -0.55 8.42 8.63 2k6vA27 LYS 145 HA 0.06 0.39 0.92 -0.75 4.32 4.93 2k6vA27 LYS 145 HB2 0.03 -0.06 0.04 -0.04 1.87 1.84 2k6vA27 LYS 145 HB3 0.03 -0.01 0.11 -0.04 1.79 1.88 2k6vA27 LYS 145 HG2 0.02 0.06 0.02 -0.04 1.46 1.51 2k6vA27 LYS 145 HG3 0.03 -0.03 -0.09 -0.04 1.46 1.34 2k6vA27 LYS 145 HD2 0.04 0.10 -0.05 -0.04 1.69 1.74 2k6vA27 LYS 145 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 2k6vA27 LYS 145 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 2k6vA27 LYS 145 HE3 0.03 -0.10 0.01 -0.04 2.99 2.88 2k6vA27 GLU 146 H 0.06 0.48 0.17 -0.55 8.60 8.76 2k6vA27 GLU 146 HA 0.04 0.01 0.30 -0.75 4.29 3.88 2k6vA27 GLU 146 HB2 0.03 -0.01 -0.43 -0.04 2.09 1.64 2k6vA27 GLU 146 HB3 0.02 0.08 0.04 -0.04 1.99 2.09 2k6vA27 GLU 146 HG2 0.02 -0.06 0.09 -0.04 2.34 2.35 2k6vA27 GLU 146 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 2k6vA27 GLY 147 H 0.07 0.34 -0.15 -0.55 8.43 8.14 2k6vA27 GLY 147 HA2 0.06 -0.05 0.27 -0.51 4.01 3.77 2k6vA27 GLY 147 HA3 0.02 0.01 0.50 -0.51 4.01 4.03 2k6vA27 ARG 148 H 0.05 0.46 -0.44 -0.55 8.46 7.98 2k6vA27 ARG 148 HA 0.03 0.13 0.92 -0.75 4.34 4.67 2k6vA27 ARG 148 HB2 0.02 0.05 -0.42 -0.04 1.90 1.51 2k6vA27 ARG 148 HB3 0.01 -0.09 -0.40 -0.04 1.80 1.28 2k6vA27 ARG 148 HG2 0.02 0.03 -0.16 -0.04 1.67 1.52 2k6vA27 ARG 148 HG3 0.02 0.13 -0.01 -0.04 1.67 1.77 2k6vA27 ARG 148 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 2k6vA27 ARG 148 HD3 0.01 0.02 -0.08 -0.04 3.22 3.12 2k6vA27 LEU 149 H 0.05 0.74 0.18 -0.55 8.37 8.80 2k6vA27 LEU 149 HA 0.15 0.05 0.50 -0.75 4.35 4.30 2k6vA27 LEU 149 HB2 0.09 0.06 0.09 -0.04 1.64 1.85 2k6vA27 LEU 149 HB3 0.08 -0.08 0.12 -0.04 1.64 1.71 2k6vA27 LEU 149 HG 0.20 0.04 -0.02 -0.04 1.64 1.82 2k6vA27 LEU 149 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 2k6vA27 LEU 149 HD23 0.47 -0.00 -0.09 -0.04 0.89 1.23 2k6vA27 VAL 150 H 0.06 0.61 0.48 -0.55 8.24 8.84 2k6vA27 VAL 150 HA -0.02 0.15 0.90 -0.75 4.13 4.41 2k6vA27 VAL 150 HB 0.01 0.09 -0.14 -0.04 2.12 2.04 2k6vA27 VAL 150 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.77 2k6vA27 VAL 150 HG23 -0.03 0.01 0.04 -0.04 0.95 0.93 2k6vA27 LEU 151 H -0.02 0.32 0.34 -0.55 8.37 8.46 2k6vA27 LEU 151 HA -0.15 0.23 0.66 -0.75 4.35 4.33 2k6vA27 LEU 151 HB2 -0.17 0.01 -0.37 -0.04 1.64 1.08 2k6vA27 LEU 151 HB3 -0.40 -0.07 -0.17 -0.04 1.64 0.95 2k6vA27 LEU 151 HG -0.23 0.15 0.09 -0.04 1.64 1.61 2k6vA27 LEU 151 HD13 -0.16 -0.00 -0.13 -0.04 0.93 0.61 2k6vA27 LEU 151 HD23 -0.24 -0.01 -0.34 -0.04 0.89 0.26 2k6vA27 LEU 152 H -0.20 0.40 0.23 -0.55 8.37 8.25 2k6vA27 LEU 152 HA -0.33 0.30 1.06 -0.75 4.35 4.63 2k6vA27 LEU 152 HB2 -0.12 -0.09 0.12 -0.04 1.64 1.50 2k6vA27 LEU 152 HB3 -0.31 0.03 0.09 -0.04 1.64 1.41 2k6vA27 LEU 152 HG 0.04 0.04 -0.11 -0.04 1.64 1.57 2k6vA27 LEU 152 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 2k6vA27 LEU 152 HD23 0.11 0.02 -0.01 -0.04 0.89 0.96 2k6vA27 TYR 153 H -0.25 0.73 0.32 -0.55 8.29 8.53 2k6vA27 TYR 153 HA -0.14 0.04 0.83 -0.75 4.56 4.53 2k6vA27 TYR 153 HB2 -0.16 -0.02 0.09 -0.04 3.06 2.93 2k6vA27 TYR 153 HB3 -0.13 0.01 -0.01 -0.04 2.98 2.81 2k6vA27 TYR 153 HD2 -0.11 -0.00 -0.07 -0.04 7.15 6.93 2k6vA27 TYR 153 HE2 0.01 -0.06 -0.10 -0.04 6.85 6.66 2k6vA27 SER 154 H -0.02 0.12 0.15 -0.55 8.46 8.17 2k6vA27 SER 154 HA -0.03 0.36 0.86 -0.75 4.49 4.92 2k6vA27 SER 154 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.02 2k6vA27 SER 154 HB3 -0.04 0.10 0.18 -0.04 3.93 4.13 2k6vA27 PRO 155 HA -0.06 0.08 0.39 -0.51 4.44 4.34 2k6vA27 PRO 155 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 2k6vA27 PRO 155 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 2k6vA27 PRO 155 HG2 0.00 -0.03 0.16 -0.04 2.03 2.12 2k6vA27 PRO 155 HG3 0.03 0.07 0.14 -0.04 2.03 2.24 2k6vA27 PRO 155 HD2 -0.01 0.12 0.33 -0.04 3.68 4.09 2k6vA27 PRO 155 HD3 0.05 0.33 0.22 -0.04 3.65 4.21 2k6vA27 ASP 156 H -0.03 0.18 -0.15 -0.55 8.40 7.86 2k6vA27 ASP 156 HA 0.00 0.09 0.26 -0.75 4.63 4.22 2k6vA27 ASP 156 HB2 0.01 0.06 0.09 -0.04 2.71 2.84 2k6vA27 ASP 156 HB3 -0.00 -0.02 0.08 -0.04 2.70 2.71 2k6vA27 LYS 157 H -0.10 0.13 -0.72 -0.55 8.42 7.17 2k6vA27 LYS 157 HA -0.47 0.19 0.73 -0.75 4.32 4.02 2k6vA27 LYS 157 HB2 -0.06 -0.00 0.15 -0.04 1.87 1.92 2k6vA27 LYS 157 HB3 -0.22 0.01 -0.05 -0.04 1.79 1.49 2k6vA27 LYS 157 HG2 -0.19 -0.14 -0.08 -0.04 1.46 1.02 2k6vA27 LYS 157 HG3 -0.11 -0.05 0.09 -0.04 1.46 1.35 2k6vA27 LYS 157 HD2 -0.39 0.21 0.07 -0.04 1.69 1.53 2k6vA27 LYS 157 HD3 -1.50 0.02 0.00 -0.04 1.68 0.16 2k6vA27 LYS 157 HE2 -0.17 -0.09 -0.07 -0.04 2.99 2.62 2k6vA27 LYS 157 HE3 -0.23 0.06 -0.01 -0.04 2.99 2.76 2k6vA27 ALA 158 H -0.17 0.46 0.07 -0.55 8.40 8.22 2k6vA27 ALA 158 HA -0.61 0.05 0.18 -0.75 4.34 3.21 2k6vA27 ALA 158 HB3 -0.23 -0.00 -0.04 -0.04 1.41 1.09 2k6vA27 GLU 159 H -0.09 0.66 -0.02 -0.55 8.60 8.60 2k6vA27 GLU 159 HA -0.09 0.05 0.22 -0.75 4.29 3.72 2k6vA27 GLU 159 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.07 2k6vA27 GLU 159 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.94 2k6vA27 GLU 159 HG2 -0.08 -0.02 -0.13 -0.04 2.34 2.08 2k6vA27 GLU 159 HG3 -0.06 0.07 0.06 -0.04 2.34 2.38 2k6vA27 ALA 160 H -0.02 0.29 -0.71 -0.55 8.40 7.42 2k6vA27 ALA 160 HA -0.02 0.09 0.66 -0.75 4.34 4.32 2k6vA27 ALA 160 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 2k6vA27 THR 161 H -0.04 0.43 -0.11 -0.55 8.28 8.01 2k6vA27 THR 161 HA -0.05 0.13 0.26 -0.75 4.39 3.97 2k6vA27 THR 161 HB -0.02 -0.11 0.11 -0.04 4.32 4.27 2k6vA27 THR 161 HG23 -0.01 0.01 -0.31 -0.04 1.22 0.87 2k6vA27 ASP 162 H -0.03 0.13 -0.09 -0.55 8.40 7.87 2k6vA27 ASP 162 HA -0.01 0.11 0.36 -0.75 4.63 4.33 2k6vA27 ASP 162 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.67 2k6vA27 ASP 162 HB3 -0.02 0.05 0.06 -0.04 2.70 2.75 2k6vA27 ARG 163 H -0.04 0.20 -0.42 -0.55 8.46 7.64 2k6vA27 ARG 163 HA -0.02 0.12 0.77 -0.75 4.34 4.45 2k6vA27 ARG 163 HB2 0.02 0.18 0.17 -0.04 1.90 2.23 2k6vA27 ARG 163 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 2k6vA27 ARG 163 HG2 -0.18 -0.09 0.01 -0.04 1.67 1.37 2k6vA27 ARG 163 HG3 -0.62 0.01 0.04 -0.04 1.67 1.06 2k6vA27 ARG 163 HD2 -0.13 0.04 -0.00 -0.04 3.22 3.09 2k6vA27 ARG 163 HD3 -0.23 -0.03 -0.02 -0.04 3.22 2.90 2k6vA27 VAL 164 H -0.03 0.67 0.02 -0.55 8.24 8.36 2k6vA27 VAL 164 HA 0.07 -0.11 0.23 -0.75 4.13 3.56 2k6vA27 VAL 164 HB -0.09 0.15 0.10 -0.04 2.12 2.25 2k6vA27 VAL 164 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 2k6vA27 VAL 164 HG23 -0.54 0.02 -0.08 -0.04 0.95 0.31 2k6vA27 VAL 165 H 0.00 0.68 -0.11 -0.55 8.24 8.27 2k6vA27 VAL 165 HA 0.02 0.02 0.34 -0.75 4.13 3.76 2k6vA27 VAL 165 HB 0.00 0.08 0.06 -0.04 2.12 2.22 2k6vA27 VAL 165 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 2k6vA27 VAL 165 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 2k6vA27 ALA 166 H 0.04 0.44 -0.31 -0.55 8.40 8.02 2k6vA27 ALA 166 HA -0.00 0.06 0.44 -0.75 4.34 4.09 2k6vA27 ALA 166 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 2k6vA27 ASP 167 H 0.15 0.36 -0.05 -0.55 8.40 8.31 2k6vA27 ASP 167 HA 0.16 0.07 0.40 -0.75 4.63 4.51 2k6vA27 ASP 167 HB2 0.26 0.09 -0.01 -0.04 2.71 3.01 2k6vA27 ASP 167 HB3 0.17 0.01 0.05 -0.04 2.70 2.89 2k6vA27 LEU 168 H 0.12 0.60 -0.14 -0.55 8.37 8.40 2k6vA27 LEU 168 HA 0.06 -0.01 0.34 -0.75 4.35 3.99 2k6vA27 LEU 168 HB2 0.11 0.00 0.01 -0.04 1.64 1.73 2k6vA27 LEU 168 HB3 0.05 0.14 0.09 -0.04 1.64 1.88 2k6vA27 LEU 168 HG 0.06 -0.02 -0.15 -0.04 1.64 1.49 2k6vA27 LEU 168 HD13 0.02 0.00 -0.21 -0.04 0.93 0.71 2k6vA27 LEU 168 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.80 2k6vA27 GLN 169 H 0.03 0.54 -0.22 -0.55 8.47 8.27 2k6vA27 GLN 169 HA -0.01 -0.00 0.52 -0.75 4.36 4.11 2k6vA27 GLN 169 HB2 -0.03 0.11 0.21 -0.04 2.15 2.40 2k6vA27 GLN 169 HB3 -0.07 -0.03 0.02 -0.04 2.02 1.89 2k6vA27 GLN 169 HG2 -0.02 -0.08 0.02 -0.04 2.40 2.28 2k6vA27 GLN 169 HG3 -0.02 0.12 0.01 -0.04 2.39 2.45 2k6vA27 GLN 169 HE21 -0.09 0.02 -0.04 -0.04 6.97 6.82 2k6vA27 GLN 169 HE22 -0.07 -0.04 -0.01 -0.04 7.69 7.53 2k6vA27 ALA 170 H 0.03 0.37 -0.29 -0.55 8.40 7.97 2k6vA27 ALA 170 HA 0.01 0.05 0.50 -0.75 4.34 4.15 2k6vA27 ALA 170 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 2k6vA27 LEU 171 H 0.02 0.18 -0.52 -0.55 8.37 7.50 2k6vA27 LEU 171 HA -0.00 0.11 0.71 -0.75 4.35 4.41 2k6vA27 LEU 171 HB2 0.02 0.08 0.04 -0.04 1.64 1.73 2k6vA27 LEU 171 HB3 0.01 -0.07 -0.06 -0.04 1.64 1.48 2k6vA27 LEU 171 HG -0.01 0.15 -0.13 -0.04 1.64 1.61 2k6vA27 LEU 171 HD13 -0.03 -0.05 -0.20 -0.04 0.93 0.61 2k6vA27 LEU 171 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.75 2k6vA27 LEU 172 H 0.01 0.24 -0.14 -0.55 8.37 7.93 2k6vA27 LEU 172 HA 0.01 0.04 0.06 -0.75 4.35 3.71 2k6vA27 LEU 172 HB2 -0.00 0.20 0.07 -0.04 1.64 1.88 2k6vA27 LEU 172 HB3 0.00 -0.05 0.05 -0.04 1.64 1.59 2k6vA27 LEU 172 HG -0.00 0.09 -0.02 -0.04 1.64 1.68 2k6vA27 LEU 172 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.91 2k6vA27 LEU 172 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83