============================================================================= 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 18.806 12.376 9.402 -99.200 -91.000 PHE 6 1.000 17.321 5.936 7.686 -99.200 -91.000 TYR 7 0.840 15.853 -0.316 6.539 -99.200 -91.000 PHE 19 1.000 -5.362 4.564 -5.277 -99.200 -91.000 PHE 33 1.000 -7.169 9.772 -0.361 -99.200 -91.000 PHE 41 1.000 1.446 -4.424 2.465 -99.200 -91.000 PHE 42 1.000 -0.916 -2.367 -5.441 -99.200 -91.000 PHE 44 1.000 -5.057 -14.190 -1.410 -99.200 -91.000 TYR 62 0.840 -2.779 7.666 11.368 -99.200 -91.000 PHE 77 1.000 -4.762 -5.139 1.768 -99.200 -91.000 TYR 93 0.840 -6.016 -8.682 6.861 -99.200 -91.000 PHE 97 1.000 -3.206 -5.181 11.079 -99.200 -91.000 HIS 98 0.900 -5.151 3.876 14.141 -99.200 -91.000 PHE 101 1.000 -3.873 1.886 8.379 -99.200 -91.000 PHE 118 1.000 0.919 2.580 -7.266 -99.200 -91.000 PHE 121 1.000 6.003 -9.213 -10.867 -99.200 -91.000 TYR 122 0.840 -3.123 -9.789 -11.154 -99.200 -91.000 TYR 127 0.840 -1.745 -23.250 -15.266 -99.200 -91.000 TYR 133 0.840 -6.999 -21.446 -8.343 -99.200 -91.000 HIS 137 0.900 0.380 -13.127 -3.040 -99.200 -91.000 PHE 142 1.000 4.451 -0.161 -5.174 -99.200 -91.000 TYR 153 0.840 9.384 2.617 2.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6vA17 GLY 1 HA2 0.03 -0.09 0.10 -0.51 4.01 3.54 2k6vA17 GLY 1 HA3 0.04 -0.20 0.23 -0.51 4.01 3.57 2k6vA17 ALA 2 H 0.05 -0.10 0.19 -0.55 8.40 8.00 2k6vA17 ALA 2 HA 0.05 0.20 0.58 -0.75 4.34 4.41 2k6vA17 ALA 2 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 2k6vA17 MET 3 H 0.07 0.38 0.29 -0.55 8.47 8.66 2k6vA17 MET 3 HA 0.07 0.14 0.81 -0.75 4.52 4.78 2k6vA17 MET 3 HB2 0.06 0.00 0.04 -0.04 2.15 2.20 2k6vA17 MET 3 HB3 0.03 -0.04 0.04 -0.04 2.03 2.02 2k6vA17 MET 3 HG2 0.03 0.07 -0.09 -0.04 2.63 2.60 2k6vA17 MET 3 HG3 0.03 -0.05 -0.37 -0.04 2.56 2.13 2k6vA17 MET 3 HE3 0.01 0.00 -0.03 -0.04 2.10 2.05 2k6vA17 HIS 4 H 0.07 0.18 0.12 -0.55 8.41 8.23 2k6vA17 HIS 4 HA -0.00 -0.01 0.34 -0.75 4.63 4.20 2k6vA17 HIS 4 HB2 0.01 0.04 -0.09 -0.04 3.26 3.18 2k6vA17 HIS 4 HB3 0.05 0.09 0.18 -0.04 3.20 3.48 2k6vA17 HIS 4 HD2 -0.30 -0.01 0.05 -0.04 6.97 6.66 2k6vA17 HIS 4 HE1 -0.06 -0.02 -0.00 -0.04 7.75 7.61 2k6vA17 THR 5 H 0.21 0.14 -0.62 -0.55 8.28 7.46 2k6vA17 THR 5 HA 0.37 -0.01 0.34 -0.75 4.39 4.34 2k6vA17 THR 5 HB 0.15 0.12 -0.08 -0.04 4.32 4.47 2k6vA17 THR 5 HG23 0.11 -0.01 -0.17 -0.04 1.22 1.10 2k6vA17 PHE 6 H 0.22 0.24 0.22 -0.55 8.34 8.47 2k6vA17 PHE 6 HA 0.10 0.09 0.63 -0.75 4.62 4.68 2k6vA17 PHE 6 HB2 0.12 -0.09 0.07 -0.04 3.15 3.21 2k6vA17 PHE 6 HB3 0.11 0.28 -0.35 -0.04 3.06 3.06 2k6vA17 PHE 6 HD2 0.13 -0.04 -0.08 -0.04 7.28 7.25 2k6vA17 PHE 6 HE2 -0.02 -0.04 -0.12 -0.04 7.38 7.17 2k6vA17 PHE 6 HZ -0.06 -0.03 -0.01 -0.04 7.32 7.18 2k6vA17 TYR 7 H 0.20 0.16 0.12 -0.55 8.29 8.22 2k6vA17 TYR 7 HA -0.02 0.00 0.41 -0.75 4.56 4.20 2k6vA17 TYR 7 HB2 -0.22 -0.03 -0.08 -0.04 3.06 2.69 2k6vA17 TYR 7 HB3 -0.77 0.16 -0.16 -0.04 2.98 2.17 2k6vA17 TYR 7 HD2 -0.12 0.01 -0.06 -0.04 7.15 6.94 2k6vA17 TYR 7 HE2 -0.09 0.06 0.05 -0.04 6.85 6.83 2k6vA17 GLY 8 H 0.01 0.55 -0.04 -0.55 8.43 8.41 2k6vA17 GLY 8 HA2 -0.03 0.08 0.74 -0.51 4.01 4.29 2k6vA17 GLY 8 HA3 0.18 0.05 0.30 -0.51 4.01 4.03 2k6vA17 THR 9 H -0.05 0.51 0.21 -0.55 8.28 8.40 2k6vA17 THR 9 HA -0.02 0.13 0.69 -0.75 4.39 4.44 2k6vA17 THR 9 HB -0.04 -0.06 0.25 -0.04 4.32 4.43 2k6vA17 THR 9 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 2k6vA17 ARG 10 H 0.01 0.21 0.03 -0.55 8.46 8.16 2k6vA17 ARG 10 HA -0.01 0.18 0.73 -0.75 4.34 4.48 2k6vA17 ARG 10 HB2 0.03 -0.06 -0.08 -0.04 1.90 1.75 2k6vA17 ARG 10 HB3 0.03 -0.05 0.01 -0.04 1.80 1.75 2k6vA17 ARG 10 HG2 0.02 0.03 -0.41 -0.04 1.67 1.28 2k6vA17 ARG 10 HG3 0.02 0.16 0.00 -0.04 1.67 1.81 2k6vA17 ARG 10 HD2 0.04 0.10 -0.10 -0.04 3.22 3.22 2k6vA17 ARG 10 HD3 0.06 -0.10 -0.14 -0.04 3.22 3.00 2k6vA17 LEU 11 H 0.00 0.66 0.26 -0.55 8.37 8.75 2k6vA17 LEU 11 HA 0.02 -0.05 0.57 -0.75 4.35 4.14 2k6vA17 LEU 11 HB2 0.03 0.13 0.07 -0.04 1.64 1.82 2k6vA17 LEU 11 HB3 0.03 -0.03 -0.12 -0.04 1.64 1.48 2k6vA17 LEU 11 HG 0.02 0.01 -0.20 -0.04 1.64 1.43 2k6vA17 LEU 11 HD13 0.07 0.03 -0.15 -0.04 0.93 0.83 2k6vA17 LEU 11 HD23 0.03 -0.02 -0.16 -0.04 0.89 0.70 2k6vA17 LEU 12 H 0.02 0.15 0.17 -0.55 8.37 8.17 2k6vA17 LEU 12 HA 0.02 0.15 0.55 -0.75 4.35 4.32 2k6vA17 LEU 12 HB2 0.02 0.01 0.15 -0.04 1.64 1.77 2k6vA17 LEU 12 HB3 0.01 -0.02 0.01 -0.04 1.64 1.61 2k6vA17 LEU 12 HG 0.02 -0.05 0.04 -0.04 1.64 1.60 2k6vA17 LEU 12 HD13 0.02 0.01 0.08 -0.04 0.93 1.00 2k6vA17 LEU 12 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2k6vA17 ASN 13 H 0.02 -0.02 -0.20 -0.55 8.53 7.78 2k6vA17 ASN 13 HA 0.01 0.21 0.74 -0.75 4.76 4.97 2k6vA17 ASN 13 HB2 0.01 -0.04 0.14 -0.04 2.88 2.95 2k6vA17 ASN 13 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 2k6vA17 ASN 13 HD21 0.01 0.06 -0.04 -0.04 7.03 7.02 2k6vA17 ASN 13 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.59 2k6vA17 PRO 14 HA 0.03 0.06 0.42 -0.51 4.44 4.44 2k6vA17 PRO 14 HB2 0.03 -0.03 -0.31 -0.04 2.28 1.92 2k6vA17 PRO 14 HB3 0.03 0.09 0.02 -0.04 2.02 2.12 2k6vA17 PRO 14 HG2 0.02 -0.05 0.04 -0.04 2.03 2.00 2k6vA17 PRO 14 HG3 0.02 0.05 -0.01 -0.04 2.03 2.06 2k6vA17 PRO 14 HD2 0.02 0.07 0.07 -0.04 3.68 3.80 2k6vA17 PRO 14 HD3 0.02 0.23 -0.47 -0.04 3.65 3.40 2k6vA17 LYS 15 H 0.02 0.15 0.26 -0.55 8.42 8.29 2k6vA17 LYS 15 HA -0.00 0.06 0.54 -0.75 4.32 4.17 2k6vA17 LYS 15 HB2 0.00 -0.08 0.17 -0.04 1.87 1.92 2k6vA17 LYS 15 HB3 -0.03 0.20 0.01 -0.04 1.79 1.93 2k6vA17 LYS 15 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 2k6vA17 LYS 15 HG3 0.00 0.01 0.13 -0.04 1.46 1.56 2k6vA17 LYS 15 HD2 -0.04 -0.01 0.07 -0.04 1.69 1.67 2k6vA17 LYS 15 HD3 -0.02 -0.06 0.05 -0.04 1.68 1.60 2k6vA17 LYS 15 HE2 -0.02 -0.05 0.06 -0.04 2.99 2.94 2k6vA17 LYS 15 HE3 -0.06 -0.01 0.04 -0.04 2.99 2.92 2k6vA17 PRO 16 HA 0.01 0.18 0.65 -0.51 4.44 4.77 2k6vA17 PRO 16 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.22 2k6vA17 PRO 16 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 2k6vA17 PRO 16 HG2 -0.02 -0.03 0.09 -0.04 2.03 2.03 2k6vA17 PRO 16 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 2k6vA17 PRO 16 HD2 -0.01 0.02 0.29 -0.04 3.68 3.94 2k6vA17 PRO 16 HD3 -0.00 0.21 0.22 -0.04 3.65 4.04 2k6vA17 VAL 17 H 0.00 0.86 0.42 -0.55 8.24 8.97 2k6vA17 VAL 17 HA -0.10 0.07 0.70 -0.75 4.13 4.04 2k6vA17 VAL 17 HB -0.24 -0.08 -0.07 -0.04 2.12 1.69 2k6vA17 VAL 17 HG13 -0.10 0.04 -0.22 -0.04 0.97 0.65 2k6vA17 VAL 17 HG23 0.15 -0.02 -0.18 -0.04 0.95 0.86 2k6vA17 ASP 18 H -0.15 0.30 0.18 -0.55 8.40 8.19 2k6vA17 ASP 18 HA -0.04 0.02 0.57 -0.75 4.63 4.43 2k6vA17 ASP 18 HB2 -0.06 0.20 -0.18 -0.04 2.71 2.62 2k6vA17 ASP 18 HB3 -0.06 0.03 -0.08 -0.04 2.70 2.55 2k6vA17 PHE 19 H -0.23 -0.04 0.28 -0.55 8.34 7.80 2k6vA17 PHE 19 HA 0.03 0.21 0.68 -0.75 4.62 4.79 2k6vA17 PHE 19 HB2 0.17 -0.00 0.03 -0.04 3.15 3.30 2k6vA17 PHE 19 HB3 0.29 0.13 -0.13 -0.04 3.06 3.31 2k6vA17 PHE 19 HD2 0.24 0.04 -0.26 -0.04 7.28 7.26 2k6vA17 PHE 19 HE2 0.14 0.10 -0.34 -0.04 7.38 7.25 2k6vA17 PHE 19 HZ 0.22 0.10 -0.35 -0.04 7.32 7.25 2k6vA17 ALA 20 H 0.28 0.23 0.06 -0.55 8.40 8.42 2k6vA17 ALA 20 HA 0.22 0.25 0.54 -0.75 4.34 4.59 2k6vA17 ALA 20 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 2k6vA17 LEU 21 H 0.30 0.69 0.26 -0.55 8.37 9.07 2k6vA17 LEU 21 HA 0.07 0.08 0.75 -0.75 4.35 4.50 2k6vA17 LEU 21 HB2 0.01 0.03 -0.05 -0.04 1.64 1.59 2k6vA17 LEU 21 HB3 -0.01 0.06 0.05 -0.04 1.64 1.70 2k6vA17 LEU 21 HG -0.18 0.03 -0.16 -0.04 1.64 1.28 2k6vA17 LEU 21 HD13 0.03 0.05 -0.21 -0.04 0.93 0.77 2k6vA17 LEU 21 HD23 -0.18 -0.03 -0.25 -0.04 0.89 0.38 2k6vA17 GLU 22 H 0.04 0.67 0.41 -0.55 8.60 9.18 2k6vA17 GLU 22 HA 0.06 0.05 0.66 -0.75 4.29 4.30 2k6vA17 GLU 22 HB2 0.04 -0.06 0.13 -0.04 2.09 2.15 2k6vA17 GLU 22 HB3 0.03 0.00 0.06 -0.04 1.99 2.04 2k6vA17 GLU 22 HG2 0.03 -0.03 0.00 -0.04 2.34 2.29 2k6vA17 GLU 22 HG3 0.03 0.11 -0.08 -0.04 2.34 2.36 2k6vA17 GLY 23 H 0.05 0.13 0.09 -0.55 8.43 8.16 2k6vA17 GLY 23 HA2 0.05 0.24 0.92 -0.51 4.01 4.72 2k6vA17 GLY 23 HA3 0.06 0.17 0.37 -0.51 4.01 4.10 2k6vA17 PRO 24 HA 0.03 0.05 0.40 -0.51 4.44 4.42 2k6vA17 PRO 24 HB2 0.03 0.07 0.20 -0.04 2.28 2.54 2k6vA17 PRO 24 HB3 0.04 -0.11 -0.00 -0.04 2.02 1.90 2k6vA17 PRO 24 HG2 0.04 0.09 -0.00 -0.04 2.03 2.12 2k6vA17 PRO 24 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 2k6vA17 PRO 24 HD2 0.06 0.17 0.21 -0.04 3.68 4.09 2k6vA17 PRO 24 HD3 0.06 0.24 0.13 -0.04 3.65 4.03 2k6vA17 GLN 25 H 0.04 0.23 -0.55 -0.55 8.47 7.64 2k6vA17 GLN 25 HA 0.03 0.07 0.49 -0.75 4.36 4.19 2k6vA17 GLN 25 HB2 0.04 0.07 -0.43 -0.04 2.15 1.79 2k6vA17 GLN 25 HB3 0.04 0.03 -0.14 -0.04 2.02 1.91 2k6vA17 GLN 25 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 2k6vA17 GLN 25 HG3 0.03 -0.01 0.16 -0.04 2.39 2.52 2k6vA17 GLN 25 HE21 0.03 0.10 0.05 -0.04 6.97 7.11 2k6vA17 GLN 25 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 2k6vA17 GLY 26 H 0.04 -0.01 0.08 -0.55 8.43 8.00 2k6vA17 GLY 26 HA2 0.03 0.01 0.37 -0.51 4.01 3.91 2k6vA17 GLY 26 HA3 0.03 0.20 0.60 -0.51 4.01 4.33 2k6vA17 PRO 27 HA 0.07 0.04 0.59 -0.51 4.44 4.63 2k6vA17 PRO 27 HB2 0.05 0.05 -0.08 -0.04 2.28 2.26 2k6vA17 PRO 27 HB3 0.05 -0.08 0.02 -0.04 2.02 1.96 2k6vA17 PRO 27 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 2k6vA17 PRO 27 HG3 0.02 0.01 0.06 -0.04 2.03 2.09 2k6vA17 PRO 27 HD2 0.02 0.16 0.24 -0.04 3.68 4.06 2k6vA17 PRO 27 HD3 0.03 0.07 0.21 -0.04 3.65 3.91 2k6vA17 VAL 28 H 0.13 0.68 0.40 -0.55 8.24 8.90 2k6vA17 VAL 28 HA 0.03 0.13 0.85 -0.75 4.13 4.39 2k6vA17 VAL 28 HB 0.26 -0.03 -0.02 -0.04 2.12 2.28 2k6vA17 VAL 28 HG13 0.30 0.00 -0.12 -0.04 0.97 1.11 2k6vA17 VAL 28 HG23 0.12 0.05 -0.20 -0.04 0.95 0.88 2k6vA17 ARG 29 H -0.11 0.21 0.17 -0.55 8.46 8.18 2k6vA17 ARG 29 HA -0.40 0.25 0.81 -0.75 4.34 4.24 2k6vA17 ARG 29 HB2 -0.22 -0.06 0.04 -0.04 1.90 1.62 2k6vA17 ARG 29 HB3 -0.27 -0.08 0.23 -0.04 1.80 1.64 2k6vA17 ARG 29 HG2 -0.03 0.07 0.09 -0.04 1.67 1.75 2k6vA17 ARG 29 HG3 -0.06 -0.02 -0.12 -0.04 1.67 1.43 2k6vA17 ARG 29 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.10 2k6vA17 ARG 29 HD3 -0.09 -0.02 -0.01 -0.04 3.22 3.06 2k6vA17 LEU 30 H -1.23 0.12 0.23 -0.55 8.37 6.94 2k6vA17 LEU 30 HA -0.23 0.18 0.47 -0.75 4.35 4.01 2k6vA17 LEU 30 HB2 -0.51 -0.16 0.16 -0.04 1.64 1.09 2k6vA17 LEU 30 HB3 -0.14 0.13 0.08 -0.04 1.64 1.67 2k6vA17 LEU 30 HG 0.37 0.00 -0.11 -0.04 1.64 1.86 2k6vA17 LEU 30 HD13 0.38 0.06 -0.29 -0.04 0.93 1.04 2k6vA17 LEU 30 HD23 0.15 0.02 -0.16 -0.04 0.89 0.87 2k6vA17 SER 31 H -0.27 0.05 -0.02 -0.55 8.46 7.67 2k6vA17 SER 31 HA -0.10 0.11 0.32 -0.75 4.49 4.06 2k6vA17 SER 31 HB2 -0.17 -0.03 0.01 -0.04 3.95 3.72 2k6vA17 SER 31 HB3 -0.11 0.06 0.03 -0.04 3.93 3.87 2k6vA17 GLN 32 H -0.39 0.24 -0.73 -0.55 8.47 7.05 2k6vA17 GLN 32 HA -0.31 0.07 0.41 -0.75 4.36 3.78 2k6vA17 GLN 32 HB2 -1.52 0.13 0.00 -0.04 2.15 0.73 2k6vA17 GLN 32 HB3 -0.65 0.02 0.11 -0.04 2.02 1.46 2k6vA17 GLN 32 HG2 -0.35 -0.08 0.11 -0.04 2.40 2.04 2k6vA17 GLN 32 HG3 -0.28 0.04 0.08 -0.04 2.39 2.18 2k6vA17 GLN 32 HE21 -0.16 0.05 0.01 -0.04 6.97 6.83 2k6vA17 GLN 32 HE22 -0.12 -0.00 -0.04 -0.04 7.69 7.49 2k6vA17 PHE 33 H -0.14 0.49 -0.36 -0.55 8.34 7.78 2k6vA17 PHE 33 HA 0.01 0.15 0.68 -0.75 4.62 4.71 2k6vA17 PHE 33 HB2 0.02 0.07 -0.06 -0.04 3.15 3.14 2k6vA17 PHE 33 HB3 0.03 0.04 -0.02 -0.04 3.06 3.07 2k6vA17 PHE 33 HD2 0.03 0.03 -0.10 -0.04 7.28 7.20 2k6vA17 PHE 33 HE2 0.09 -0.02 -0.12 -0.04 7.38 7.28 2k6vA17 PHE 33 HZ 0.06 -0.03 -0.10 -0.04 7.32 7.21 2k6vA17 GLN 34 H 0.01 0.27 -0.11 -0.55 8.47 8.10 2k6vA17 GLN 34 HA 0.07 0.07 0.28 -0.75 4.36 4.02 2k6vA17 GLN 34 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 2k6vA17 GLN 34 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.98 2k6vA17 GLN 34 HG2 -0.02 0.04 0.09 -0.04 2.40 2.47 2k6vA17 GLN 34 HG3 0.00 0.02 -0.08 -0.04 2.39 2.29 2k6vA17 GLN 34 HE21 -0.06 0.52 0.21 -0.04 6.97 7.59 2k6vA17 GLN 34 HE22 -0.05 -0.09 0.05 -0.04 7.69 7.56 2k6vA17 ASP 35 H 0.04 0.08 -0.13 -0.55 8.40 7.84 2k6vA17 ASP 35 HA 0.04 0.05 0.57 -0.75 4.63 4.54 2k6vA17 ASP 35 HB2 0.03 -0.03 0.09 -0.04 2.71 2.75 2k6vA17 ASP 35 HB3 0.05 -0.04 0.04 -0.04 2.70 2.70 2k6vA17 LYS 36 H 0.10 0.09 -0.60 -0.55 8.42 7.45 2k6vA17 LYS 36 HA 0.06 0.13 0.36 -0.75 4.32 4.12 2k6vA17 LYS 36 HB2 0.17 0.07 0.04 -0.04 1.87 2.10 2k6vA17 LYS 36 HB3 0.08 0.14 0.08 -0.04 1.79 2.05 2k6vA17 LYS 36 HG2 0.10 -0.21 -0.10 -0.04 1.46 1.21 2k6vA17 LYS 36 HG3 0.19 -0.01 0.02 -0.04 1.46 1.62 2k6vA17 LYS 36 HD2 0.08 0.08 0.08 -0.04 1.69 1.90 2k6vA17 LYS 36 HD3 0.07 0.03 0.04 -0.04 1.68 1.78 2k6vA17 LYS 36 HE2 0.07 -0.10 -0.02 -0.04 2.99 2.89 2k6vA17 LYS 36 HE3 0.11 -0.03 0.03 -0.04 2.99 3.05 2k6vA17 VAL 37 H 0.04 0.78 0.40 -0.55 8.24 8.91 2k6vA17 VAL 37 HA 0.05 0.19 1.04 -0.75 4.13 4.66 2k6vA17 VAL 37 HB 0.03 -0.10 0.27 -0.04 2.12 2.28 2k6vA17 VAL 37 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.89 2k6vA17 VAL 37 HG23 0.04 0.03 0.01 -0.04 0.95 0.99 2k6vA17 VAL 38 H 0.06 0.86 0.35 -0.55 8.24 8.97 2k6vA17 VAL 38 HA -0.03 0.12 0.87 -0.75 4.13 4.33 2k6vA17 VAL 38 HB 0.13 0.05 0.02 -0.04 2.12 2.27 2k6vA17 VAL 38 HG13 0.19 -0.04 -0.30 -0.04 0.97 0.78 2k6vA17 VAL 38 HG23 0.07 0.00 -0.20 -0.04 0.95 0.78 2k6vA17 LEU 39 H -0.03 0.43 0.25 -0.55 8.37 8.47 2k6vA17 LEU 39 HA 0.06 0.22 0.90 -0.75 4.35 4.78 2k6vA17 LEU 39 HB2 -0.03 0.07 0.24 -0.04 1.64 1.88 2k6vA17 LEU 39 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.50 2k6vA17 LEU 39 HG 0.05 0.04 -0.16 -0.04 1.64 1.53 2k6vA17 LEU 39 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 2k6vA17 LEU 39 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.87 2k6vA17 LEU 40 H 0.07 0.60 0.30 -0.55 8.37 8.79 2k6vA17 LEU 40 HA -0.06 0.28 0.91 -0.75 4.35 4.73 2k6vA17 LEU 40 HB2 -0.08 0.06 0.16 -0.04 1.64 1.75 2k6vA17 LEU 40 HB3 0.03 -0.02 -0.13 -0.04 1.64 1.48 2k6vA17 LEU 40 HG -0.69 -0.01 -0.11 -0.04 1.64 0.80 2k6vA17 LEU 40 HD13 -0.52 0.00 -0.11 -0.04 0.93 0.26 2k6vA17 LEU 40 HD23 0.28 0.01 -0.24 -0.04 0.89 0.91 2k6vA17 PHE 41 H -0.04 0.60 0.29 -0.55 8.34 8.64 2k6vA17 PHE 41 HA 0.04 0.21 0.84 -0.75 4.62 4.95 2k6vA17 PHE 41 HB2 0.03 0.03 -0.15 -0.04 3.15 3.03 2k6vA17 PHE 41 HB3 0.08 -0.02 0.03 -0.04 3.06 3.11 2k6vA17 PHE 41 HD2 0.13 0.04 -0.17 -0.04 7.28 7.24 2k6vA17 PHE 41 HE2 0.04 0.00 -0.13 -0.04 7.38 7.25 2k6vA17 PHE 41 HZ 0.05 0.04 0.03 -0.04 7.32 7.40 2k6vA17 PHE 42 H 0.06 0.54 0.22 -0.55 8.34 8.60 2k6vA17 PHE 42 HA -0.49 0.22 0.88 -0.75 4.62 4.48 2k6vA17 PHE 42 HB2 -0.04 0.10 0.28 -0.04 3.15 3.44 2k6vA17 PHE 42 HB3 -0.15 -0.03 -0.00 -0.04 3.06 2.84 2k6vA17 PHE 42 HD2 -0.01 0.03 -0.17 -0.04 7.28 7.09 2k6vA17 PHE 42 HE2 -0.35 0.01 -0.14 -0.04 7.38 6.86 2k6vA17 PHE 42 HZ 0.12 -0.03 -0.24 -0.04 7.32 7.13 2k6vA17 GLY 43 H -0.81 0.69 0.31 -0.55 8.43 8.07 2k6vA17 GLY 43 HA2 -0.17 0.12 0.64 -0.51 4.01 4.09 2k6vA17 GLY 43 HA3 -0.21 0.05 0.20 -0.51 4.01 3.54 2k6vA17 PHE 44 H 0.09 0.24 0.12 -0.55 8.34 8.24 2k6vA17 PHE 44 HA -0.12 0.04 0.80 -0.75 4.62 4.58 2k6vA17 PHE 44 HB2 -0.59 0.04 -0.08 -0.04 3.15 2.48 2k6vA17 PHE 44 HB3 -0.17 0.04 -0.02 -0.04 3.06 2.88 2k6vA17 PHE 44 HD2 -0.10 -0.01 -0.07 -0.04 7.28 7.06 2k6vA17 PHE 44 HE2 -0.04 0.06 -0.11 -0.04 7.38 7.24 2k6vA17 PHE 44 HZ -0.06 0.06 -0.06 -0.04 7.32 7.22 2k6vA17 THR 45 H 0.17 0.15 0.05 -0.55 8.28 8.09 2k6vA17 THR 45 HA -0.56 0.14 0.49 -0.75 4.39 3.71 2k6vA17 THR 45 HB 0.00 0.10 0.03 -0.04 4.32 4.41 2k6vA17 THR 45 HG23 -0.22 0.02 -0.15 -0.04 1.22 0.83 2k6vA17 ARG 46 H -1.11 -0.04 -0.29 -0.55 8.46 6.47 2k6vA17 ARG 46 HA -0.30 0.27 0.74 -0.75 4.34 4.30 2k6vA17 ARG 46 HB2 -0.55 -0.01 -0.01 -0.04 1.90 1.29 2k6vA17 ARG 46 HB3 -1.61 -0.06 0.06 -0.04 1.80 0.14 2k6vA17 ARG 46 HG2 -0.21 -0.02 0.04 -0.04 1.67 1.44 2k6vA17 ARG 46 HG3 -0.24 -0.02 0.12 -0.04 1.67 1.49 2k6vA17 ARG 46 HD2 -0.15 0.02 0.04 -0.04 3.22 3.09 2k6vA17 ARG 46 HD3 -0.10 -0.04 0.03 -0.04 3.22 3.08 2k6vA17 CYS 47 H -0.18 0.27 -0.54 -0.55 8.50 7.50 2k6vA17 CYS 47 HA 0.18 0.01 0.53 -0.75 4.58 4.55 2k6vA17 CYS 47 HB2 0.04 0.24 0.12 -0.04 2.97 3.33 2k6vA17 CYS 47 HB3 0.10 -0.05 -0.05 -0.04 2.97 2.93 2k6vA17 PRO 48 HA 0.04 0.25 0.68 -0.51 4.44 4.90 2k6vA17 PRO 48 HB2 0.04 -0.10 0.25 -0.04 2.28 2.43 2k6vA17 PRO 48 HB3 0.05 0.12 0.16 -0.04 2.02 2.31 2k6vA17 PRO 48 HG2 0.07 -0.22 0.09 -0.04 2.03 1.92 2k6vA17 PRO 48 HG3 0.05 0.11 0.11 -0.04 2.03 2.27 2k6vA17 PRO 48 HD2 0.13 0.04 0.15 -0.04 3.68 3.95 2k6vA17 PRO 48 HD3 0.11 0.19 0.15 -0.04 3.65 4.06 2k6vA17 ASP 49 H 0.05 0.14 0.16 -0.55 8.40 8.20 2k6vA17 ASP 49 HA 0.07 0.23 0.32 -0.75 4.63 4.49 2k6vA17 ASP 49 HB2 0.04 0.04 0.09 -0.04 2.71 2.84 2k6vA17 ASP 49 HB3 0.04 0.00 0.07 -0.04 2.70 2.78 2k6vA17 VAL 50 H 0.07 0.04 0.01 -0.55 8.24 7.81 2k6vA17 VAL 50 HA 0.06 0.04 0.21 -0.75 4.13 3.68 2k6vA17 VAL 50 HB 0.06 -0.04 0.14 -0.04 2.12 2.23 2k6vA17 VAL 50 HG13 0.11 0.02 -0.08 -0.04 0.97 0.97 2k6vA17 VAL 50 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 2k6vA17 CYS 51 H 0.12 0.14 -0.56 -0.55 8.50 7.66 2k6vA17 CYS 51 HA 0.39 0.11 0.76 -0.75 4.58 5.08 2k6vA17 CYS 51 HB2 0.13 -0.11 0.07 -0.04 2.97 3.03 2k6vA17 CYS 51 HB3 0.08 0.15 0.05 -0.04 2.97 3.21 2k6vA17 PRO 52 HA -0.04 0.09 0.27 -0.51 4.44 4.26 2k6vA17 PRO 52 HB2 0.29 0.03 -0.03 -0.04 2.28 2.53 2k6vA17 PRO 52 HB3 0.41 0.07 0.05 -0.04 2.02 2.52 2k6vA17 PRO 52 HG2 0.13 0.01 0.17 -0.04 2.03 2.31 2k6vA17 PRO 52 HG3 0.20 0.10 0.06 -0.04 2.03 2.34 2k6vA17 PRO 52 HD2 0.12 -0.14 -0.08 -0.04 3.68 3.54 2k6vA17 PRO 52 HD3 0.19 0.17 0.07 -0.04 3.65 4.04 2k6vA17 THR 53 H 0.07 0.63 -0.03 -0.55 8.28 8.39 2k6vA17 THR 53 HA 0.05 0.10 0.41 -0.75 4.39 4.19 2k6vA17 THR 53 HB 0.03 -0.01 0.00 -0.04 4.32 4.31 2k6vA17 THR 53 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 2k6vA17 THR 54 H -0.03 0.19 -0.21 -0.55 8.28 7.69 2k6vA17 THR 54 HA -0.16 -0.01 0.37 -0.75 4.39 3.83 2k6vA17 THR 54 HB -0.12 0.25 0.14 -0.04 4.32 4.54 2k6vA17 THR 54 HG23 -0.86 -0.01 -0.13 -0.04 1.22 0.17 2k6vA17 LEU 55 H -0.24 0.47 -0.31 -0.55 8.37 7.75 2k6vA17 LEU 55 HA -0.28 0.01 0.35 -0.75 4.35 3.67 2k6vA17 LEU 55 HB2 -0.12 -0.04 -0.02 -0.04 1.64 1.42 2k6vA17 LEU 55 HB3 -0.57 0.11 0.07 -0.04 1.64 1.21 2k6vA17 LEU 55 HG -1.57 0.06 -0.19 -0.04 1.64 -0.10 2k6vA17 LEU 55 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2k6vA17 LEU 55 HD23 -0.33 -0.01 -0.17 -0.04 0.89 0.34 2k6vA17 LEU 56 H -0.21 0.34 -0.32 -0.55 8.37 7.63 2k6vA17 LEU 56 HA 0.20 0.07 0.53 -0.75 4.35 4.39 2k6vA17 LEU 56 HB2 0.21 0.11 0.17 -0.04 1.64 2.10 2k6vA17 LEU 56 HB3 0.05 0.04 0.14 -0.04 1.64 1.83 2k6vA17 LEU 56 HG 0.26 0.04 0.03 -0.04 1.64 1.92 2k6vA17 LEU 56 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 2k6vA17 LEU 56 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2k6vA17 ALA 57 H -0.07 0.57 -0.06 -0.55 8.40 8.29 2k6vA17 ALA 57 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 2k6vA17 ALA 57 HB3 -0.09 0.02 0.04 -0.04 1.41 1.34 2k6vA17 LEU 58 H -0.12 0.61 -0.14 -0.55 8.37 8.17 2k6vA17 LEU 58 HA -0.02 0.01 0.36 -0.75 4.35 3.95 2k6vA17 LEU 58 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 2k6vA17 LEU 58 HB3 0.07 -0.01 -0.06 -0.04 1.64 1.59 2k6vA17 LEU 58 HG -0.22 0.09 -0.03 -0.04 1.64 1.44 2k6vA17 LEU 58 HD13 -0.38 -0.03 -0.20 -0.04 0.93 0.28 2k6vA17 LEU 58 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 2k6vA17 LYS 59 H 0.03 0.54 -0.23 -0.55 8.42 8.21 2k6vA17 LYS 59 HA 0.29 0.00 0.40 -0.75 4.32 4.26 2k6vA17 LYS 59 HB2 -0.22 -0.05 -0.02 -0.04 1.87 1.54 2k6vA17 LYS 59 HB3 -0.26 0.07 0.05 -0.04 1.79 1.61 2k6vA17 LYS 59 HG2 0.07 -0.03 -0.05 -0.04 1.46 1.41 2k6vA17 LYS 59 HG3 0.04 0.13 0.09 -0.04 1.46 1.68 2k6vA17 LYS 59 HD2 -0.10 -0.07 -0.38 -0.04 1.69 1.10 2k6vA17 LYS 59 HD3 -0.18 0.01 -0.09 -0.04 1.68 1.38 2k6vA17 LYS 59 HE2 -0.02 0.17 0.07 -0.04 2.99 3.17 2k6vA17 LYS 59 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.84 2k6vA17 ARG 60 H 0.02 0.55 -0.23 -0.55 8.46 8.25 2k6vA17 ARG 60 HA -0.01 0.01 0.43 -0.75 4.34 4.02 2k6vA17 ARG 60 HB2 -0.01 0.11 0.15 -0.04 1.90 2.11 2k6vA17 ARG 60 HB3 -0.01 -0.09 0.01 -0.04 1.80 1.67 2k6vA17 ARG 60 HG2 0.01 0.08 0.02 -0.04 1.67 1.73 2k6vA17 ARG 60 HG3 -0.00 -0.09 -0.12 -0.04 1.67 1.41 2k6vA17 ARG 60 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.10 2k6vA17 ARG 60 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2k6vA17 ALA 61 H 0.02 0.52 -0.22 -0.55 8.40 8.18 2k6vA17 ALA 61 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 2k6vA17 ALA 61 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 2k6vA17 TYR 62 H 0.19 0.36 -0.18 -0.55 8.29 8.11 2k6vA17 TYR 62 HA 0.01 0.04 0.39 -0.75 4.56 4.25 2k6vA17 TYR 62 HB2 0.07 -0.01 0.01 -0.04 3.06 3.09 2k6vA17 TYR 62 HB3 0.07 0.13 0.11 -0.04 2.98 3.25 2k6vA17 TYR 62 HD2 -0.04 0.02 -0.20 -0.04 7.15 6.89 2k6vA17 TYR 62 HE2 0.15 0.16 0.00 -0.04 6.85 7.13 2k6vA17 GLU 63 H 0.08 0.42 -0.30 -0.55 8.60 8.25 2k6vA17 GLU 63 HA -0.00 0.03 0.54 -0.75 4.29 4.10 2k6vA17 GLU 63 HB2 -0.01 0.13 0.10 -0.04 2.09 2.27 2k6vA17 GLU 63 HB3 -0.01 -0.09 0.10 -0.04 1.99 1.94 2k6vA17 GLU 63 HG2 -0.08 -0.06 0.03 -0.04 2.34 2.18 2k6vA17 GLU 63 HG3 -0.15 0.14 -0.00 -0.04 2.34 2.28 2k6vA17 LYS 64 H -0.01 0.35 -0.63 -0.55 8.42 7.57 2k6vA17 LYS 64 HA -0.03 0.05 0.74 -0.75 4.32 4.34 2k6vA17 LYS 64 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 2k6vA17 LYS 64 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2k6vA17 LYS 64 HG2 -0.02 -0.09 0.02 -0.04 1.46 1.33 2k6vA17 LYS 64 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 2k6vA17 LYS 64 HD2 -0.02 -0.07 -0.11 -0.04 1.69 1.46 2k6vA17 LYS 64 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.48 2k6vA17 LYS 64 HE2 -0.01 0.29 -0.27 -0.04 2.99 2.96 2k6vA17 LYS 64 HE3 -0.01 -0.13 -0.11 -0.04 2.99 2.70 2k6vA17 LEU 65 H -0.11 0.33 -0.27 -0.55 8.37 7.77 2k6vA17 LEU 65 HA -0.07 0.11 0.70 -0.75 4.35 4.35 2k6vA17 LEU 65 HB2 -0.29 0.17 0.11 -0.04 1.64 1.59 2k6vA17 LEU 65 HB3 -0.15 -0.09 -0.03 -0.04 1.64 1.33 2k6vA17 LEU 65 HG -0.08 0.13 -0.08 -0.04 1.64 1.57 2k6vA17 LEU 65 HD13 -0.12 -0.01 -0.16 -0.04 0.93 0.59 2k6vA17 LEU 65 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 2k6vA17 PRO 66 HA -0.04 0.20 0.66 -0.51 4.44 4.74 2k6vA17 PRO 66 HB2 -0.02 -0.12 0.05 -0.04 2.28 2.15 2k6vA17 PRO 66 HB3 -0.02 0.09 0.13 -0.04 2.02 2.17 2k6vA17 PRO 66 HG2 -0.03 -0.18 0.06 -0.04 2.03 1.84 2k6vA17 PRO 66 HG3 -0.02 0.10 0.07 -0.04 2.03 2.14 2k6vA17 PRO 66 HD2 -0.05 0.10 0.26 -0.04 3.68 3.94 2k6vA17 PRO 66 HD3 -0.04 0.23 0.18 -0.04 3.65 3.98 2k6vA17 PRO 67 HA -0.04 0.13 0.33 -0.51 4.44 4.35 2k6vA17 PRO 67 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 2k6vA17 PRO 67 HB3 0.01 0.07 0.14 -0.04 2.02 2.20 2k6vA17 PRO 67 HG2 -0.00 -0.00 0.11 -0.04 2.03 2.09 2k6vA17 PRO 67 HG3 0.00 0.06 0.10 -0.04 2.03 2.16 2k6vA17 PRO 67 HD2 -0.02 0.08 0.25 -0.04 3.68 3.96 2k6vA17 PRO 67 HD3 -0.01 0.22 0.22 -0.04 3.65 4.03 2k6vA17 LYS 68 H -0.02 0.09 -0.34 -0.55 8.42 7.59 2k6vA17 LYS 68 HA -0.00 0.13 0.44 -0.75 4.32 4.13 2k6vA17 LYS 68 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 2k6vA17 LYS 68 HB3 -0.00 0.07 -0.02 -0.04 1.79 1.79 2k6vA17 LYS 68 HG2 0.00 -0.05 -0.04 -0.04 1.46 1.34 2k6vA17 LYS 68 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 2k6vA17 LYS 68 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2k6vA17 LYS 68 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2k6vA17 LYS 68 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 2k6vA17 LYS 68 HE3 0.01 0.05 0.10 -0.04 2.99 3.11 2k6vA17 ALA 69 H -0.04 0.20 -0.27 -0.55 8.40 7.75 2k6vA17 ALA 69 HA -0.02 0.17 0.79 -0.75 4.34 4.53 2k6vA17 ALA 69 HB3 -0.04 0.02 0.08 -0.04 1.41 1.42 2k6vA17 GLN 70 H -0.11 0.48 -0.05 -0.55 8.47 8.24 2k6vA17 GLN 70 HA -0.26 0.06 0.38 -0.75 4.36 3.79 2k6vA17 GLN 70 HB2 -0.12 -0.05 0.12 -0.04 2.15 2.06 2k6vA17 GLN 70 HB3 -0.23 0.00 0.02 -0.04 2.02 1.77 2k6vA17 GLN 70 HG2 -1.22 0.05 0.03 -0.04 2.40 1.21 2k6vA17 GLN 70 HG3 -0.34 0.03 -0.21 -0.04 2.39 1.82 2k6vA17 GLN 70 HE21 -0.37 0.45 0.10 -0.04 6.97 7.12 2k6vA17 GLN 70 HE22 -0.04 -0.13 -0.00 -0.04 7.69 7.48 2k6vA17 GLU 71 H -0.01 0.46 -0.14 -0.55 8.60 8.37 2k6vA17 GLU 71 HA 0.06 -0.00 0.28 -0.75 4.29 3.88 2k6vA17 GLU 71 HB2 0.04 -0.07 0.08 -0.04 2.09 2.10 2k6vA17 GLU 71 HB3 0.02 0.08 0.13 -0.04 1.99 2.19 2k6vA17 GLU 71 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 2k6vA17 GLU 71 HG3 0.02 0.06 -0.19 -0.04 2.34 2.18 2k6vA17 ARG 72 H 0.02 0.37 -0.58 -0.55 8.46 7.72 2k6vA17 ARG 72 HA 0.05 0.12 0.89 -0.75 4.34 4.64 2k6vA17 ARG 72 HB2 0.04 -0.07 0.20 -0.04 1.90 2.03 2k6vA17 ARG 72 HB3 0.04 -0.05 -0.02 -0.04 1.80 1.72 2k6vA17 ARG 72 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 2k6vA17 ARG 72 HG3 0.01 0.14 0.05 -0.04 1.67 1.83 2k6vA17 ARG 72 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2k6vA17 ARG 72 HD3 0.02 0.00 -0.11 -0.04 3.22 3.10 2k6vA17 VAL 73 H 0.06 0.68 0.02 -0.55 8.24 8.44 2k6vA17 VAL 73 HA 0.03 0.21 0.98 -0.75 4.13 4.59 2k6vA17 VAL 73 HB 0.07 -0.00 0.12 -0.04 2.12 2.27 2k6vA17 VAL 73 HG13 0.11 -0.03 -0.16 -0.04 0.97 0.84 2k6vA17 VAL 73 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2k6vA17 GLN 74 H -0.06 0.59 0.35 -0.55 8.47 8.80 2k6vA17 GLN 74 HA -0.17 0.19 0.77 -0.75 4.36 4.40 2k6vA17 GLN 74 HB2 -0.31 0.03 -0.14 -0.04 2.15 1.68 2k6vA17 GLN 74 HB3 -0.44 -0.10 -0.08 -0.04 2.02 1.36 2k6vA17 GLN 74 HG2 -0.52 -0.08 -0.06 -0.04 2.40 1.70 2k6vA17 GLN 74 HG3 -0.29 -0.03 0.11 -0.04 2.39 2.14 2k6vA17 GLN 74 HE21 -0.12 0.45 0.22 -0.04 6.97 7.48 2k6vA17 GLN 74 HE22 0.01 -0.09 0.08 -0.04 7.69 7.65 2k6vA17 VAL 75 H -0.47 0.30 0.19 -0.55 8.24 7.72 2k6vA17 VAL 75 HA -0.20 0.15 0.84 -0.75 4.13 4.17 2k6vA17 VAL 75 HB -1.49 -0.03 0.04 -0.04 2.12 0.60 2k6vA17 VAL 75 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 2k6vA17 VAL 75 HG23 -0.34 0.02 -0.24 -0.04 0.95 0.36 2k6vA17 ILE 76 H -0.08 0.77 0.30 -0.55 8.25 8.69 2k6vA17 ILE 76 HA -0.02 0.28 0.97 -0.75 4.18 4.65 2k6vA17 ILE 76 HB -0.05 0.02 0.07 -0.04 1.89 1.89 2k6vA17 ILE 76 HG12 0.29 -0.05 -0.18 -0.04 1.49 1.50 2k6vA17 ILE 76 HG13 -0.01 0.09 -0.14 -0.04 1.21 1.10 2k6vA17 ILE 76 HG23 -0.25 -0.03 -0.27 -0.04 0.93 0.33 2k6vA17 ILE 76 HD13 -0.17 -0.02 -0.28 -0.04 0.88 0.37 2k6vA17 PHE 77 H 0.13 0.74 0.41 -0.55 8.34 9.07 2k6vA17 PHE 77 HA -0.09 0.22 0.92 -0.75 4.62 4.91 2k6vA17 PHE 77 HB2 0.10 0.02 0.02 -0.04 3.15 3.24 2k6vA17 PHE 77 HB3 0.02 -0.02 0.19 -0.04 3.06 3.21 2k6vA17 PHE 77 HD2 0.01 -0.06 -0.15 -0.04 7.28 7.05 2k6vA17 PHE 77 HE2 -0.22 -0.10 -0.21 -0.04 7.38 6.82 2k6vA17 PHE 77 HZ -0.25 -0.19 -0.59 -0.04 7.32 6.26 2k6vA17 VAL 78 H -1.07 0.74 0.41 -0.55 8.24 7.77 2k6vA17 VAL 78 HA -0.54 0.24 1.01 -0.75 4.13 4.08 2k6vA17 VAL 78 HB -1.81 -0.01 -0.00 -0.04 2.12 0.25 2k6vA17 VAL 78 HG13 -0.47 0.02 -0.09 -0.04 0.97 0.39 2k6vA17 VAL 78 HG23 -0.74 0.00 -0.29 -0.04 0.95 -0.12 2k6vA17 SER 79 H -0.34 0.54 0.34 -0.55 8.46 8.45 2k6vA17 SER 79 HA -0.25 0.11 0.60 -0.75 4.49 4.19 2k6vA17 SER 79 HB2 -0.09 -0.19 -0.05 -0.04 3.95 3.58 2k6vA17 SER 79 HB3 -0.05 0.09 0.16 -0.04 3.93 4.09 2k6vA17 VAL 80 H -0.20 0.43 0.21 -0.55 8.24 8.14 2k6vA17 VAL 80 HA 0.01 0.21 0.66 -0.75 4.13 4.26 2k6vA17 VAL 80 HB -0.00 -0.02 -0.03 -0.04 2.12 2.02 2k6vA17 VAL 80 HG13 0.03 0.06 -0.34 -0.04 0.97 0.68 2k6vA17 VAL 80 HG23 -0.45 -0.01 -0.38 -0.04 0.95 0.07 2k6vA17 ASP 81 H -0.27 0.06 -0.17 -0.55 8.40 7.47 2k6vA17 ASP 81 HA -0.44 0.22 0.54 -0.75 4.63 4.19 2k6vA17 ASP 81 HB2 -0.78 0.13 -0.21 -0.04 2.71 1.81 2k6vA17 ASP 81 HB3 -0.97 -0.07 0.07 -0.04 2.70 1.69 2k6vA17 PRO 82 HA -0.05 0.14 0.38 -0.51 4.44 4.39 2k6vA17 PRO 82 HB2 -0.05 0.19 0.09 -0.04 2.28 2.47 2k6vA17 PRO 82 HB3 -0.06 -0.05 0.11 -0.04 2.02 1.99 2k6vA17 PRO 82 HG2 -0.14 0.03 -0.03 -0.04 2.03 1.85 2k6vA17 PRO 82 HG3 -0.10 0.06 -0.08 -0.04 2.03 1.88 2k6vA17 PRO 82 HD2 -0.42 0.17 0.00 -0.04 3.68 3.39 2k6vA17 PRO 82 HD3 -0.22 0.20 -0.16 -0.04 3.65 3.43 2k6vA17 GLU 83 H -0.13 0.07 -0.52 -0.55 8.60 7.48 2k6vA17 GLU 83 HA -0.01 0.10 0.44 -0.75 4.29 4.06 2k6vA17 GLU 83 HB2 -0.07 -0.03 0.02 -0.04 2.09 1.96 2k6vA17 GLU 83 HB3 -0.02 0.02 -0.12 -0.04 1.99 1.83 2k6vA17 GLU 83 HG2 0.07 0.04 0.05 -0.04 2.34 2.45 2k6vA17 GLU 83 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 2k6vA17 ARG 84 H -0.01 0.11 -0.45 -0.55 8.46 7.56 2k6vA17 ARG 84 HA 0.06 0.15 0.61 -0.75 4.34 4.41 2k6vA17 ARG 84 HB2 0.08 0.03 -0.40 -0.04 1.90 1.57 2k6vA17 ARG 84 HB3 0.22 -0.03 -0.07 -0.04 1.80 1.87 2k6vA17 ARG 84 HG2 0.19 -0.05 0.01 -0.04 1.67 1.78 2k6vA17 ARG 84 HG3 0.08 0.03 0.14 -0.04 1.67 1.89 2k6vA17 ARG 84 HD2 0.05 0.03 -0.05 -0.04 3.22 3.21 2k6vA17 ARG 84 HD3 0.17 -0.02 -0.03 -0.04 3.22 3.29 2k6vA17 ASP 85 H 0.04 0.29 0.17 -0.55 8.40 8.35 2k6vA17 ASP 85 HA 0.12 0.19 0.80 -0.75 4.63 4.99 2k6vA17 ASP 85 HB2 0.25 0.01 0.03 -0.04 2.71 2.96 2k6vA17 ASP 85 HB3 0.05 -0.09 0.08 -0.04 2.70 2.70 2k6vA17 PRO 86 HA 0.03 0.16 0.45 -0.51 4.44 4.56 2k6vA17 PRO 86 HB2 0.03 -0.03 0.03 -0.04 2.28 2.27 2k6vA17 PRO 86 HB3 0.03 0.12 0.03 -0.04 2.02 2.16 2k6vA17 PRO 86 HG2 0.04 -0.15 0.04 -0.04 2.03 1.92 2k6vA17 PRO 86 HG3 0.03 0.13 -0.00 -0.04 2.03 2.15 2k6vA17 PRO 86 HD2 0.06 0.12 0.17 -0.04 3.68 3.99 2k6vA17 PRO 86 HD3 0.05 0.21 -0.38 -0.04 3.65 3.49 2k6vA17 PRO 87 HA 0.05 0.09 0.03 -0.51 4.44 4.10 2k6vA17 PRO 87 HB2 0.04 0.02 -0.19 -0.04 2.28 2.11 2k6vA17 PRO 87 HB3 0.03 0.07 0.01 -0.04 2.02 2.09 2k6vA17 PRO 87 HG2 0.03 0.04 -0.05 -0.04 2.03 2.01 2k6vA17 PRO 87 HG3 0.03 0.06 -0.09 -0.04 2.03 1.99 2k6vA17 PRO 87 HD2 0.03 0.14 0.15 -0.04 3.68 3.96 2k6vA17 PRO 87 HD3 0.02 0.12 0.18 -0.04 3.65 3.93 2k6vA17 GLU 88 H 0.04 0.13 -0.22 -0.55 8.60 8.00 2k6vA17 GLU 88 HA 0.04 0.13 0.57 -0.75 4.29 4.28 2k6vA17 GLU 88 HB2 0.03 0.03 -0.04 -0.04 2.09 2.08 2k6vA17 GLU 88 HB3 0.03 0.08 0.06 -0.04 1.99 2.12 2k6vA17 GLU 88 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 2k6vA17 GLU 88 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 2k6vA17 VAL 89 H 0.05 0.22 -0.22 -0.55 8.24 7.74 2k6vA17 VAL 89 HA 0.06 0.12 0.46 -0.75 4.13 4.00 2k6vA17 VAL 89 HB 0.06 0.07 0.09 -0.04 2.12 2.29 2k6vA17 VAL 89 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 2k6vA17 VAL 89 HG23 0.03 0.00 -0.01 -0.04 0.95 0.94 2k6vA17 ALA 90 H 0.09 0.51 -0.19 -0.55 8.40 8.26 2k6vA17 ALA 90 HA 0.11 0.04 0.34 -0.75 4.34 4.07 2k6vA17 ALA 90 HB3 0.22 0.01 -0.21 -0.04 1.41 1.39 2k6vA17 ASP 91 H 0.09 0.47 -0.26 -0.55 8.40 8.15 2k6vA17 ASP 91 HA 0.11 -0.05 0.55 -0.75 4.63 4.49 2k6vA17 ASP 91 HB2 0.08 0.26 0.29 -0.04 2.71 3.30 2k6vA17 ASP 91 HB3 0.06 0.03 0.22 -0.04 2.70 2.97 2k6vA17 ARG 92 H 0.06 0.53 -0.10 -0.55 8.46 8.40 2k6vA17 ARG 92 HA 0.02 0.05 0.41 -0.75 4.34 4.07 2k6vA17 ARG 92 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.92 2k6vA17 ARG 92 HB3 0.02 0.06 0.15 -0.04 1.80 1.99 2k6vA17 ARG 92 HG2 0.03 -0.08 -0.03 -0.04 1.67 1.55 2k6vA17 ARG 92 HG3 0.05 0.13 0.02 -0.04 1.67 1.83 2k6vA17 ARG 92 HD2 -0.03 0.01 -0.17 -0.04 3.22 2.98 2k6vA17 ARG 92 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2k6vA17 TYR 93 H 0.12 0.15 -0.76 -0.55 8.29 7.25 2k6vA17 TYR 93 HA -0.03 0.09 0.66 -0.75 4.56 4.53 2k6vA17 TYR 93 HB2 -0.11 0.18 0.11 -0.04 3.06 3.19 2k6vA17 TYR 93 HB3 -0.33 0.06 0.06 -0.04 2.98 2.73 2k6vA17 TYR 93 HD2 -0.12 0.01 -0.15 -0.04 7.15 6.85 2k6vA17 TYR 93 HE2 -0.04 0.06 -0.02 -0.04 6.85 6.80 2k6vA17 ALA 94 H 0.07 0.37 -0.04 -0.55 8.40 8.26 2k6vA17 ALA 94 HA 0.12 0.00 0.21 -0.75 4.34 3.92 2k6vA17 ALA 94 HB3 0.19 0.01 -0.09 -0.04 1.41 1.48 2k6vA17 LYS 95 H 0.08 0.57 -0.11 -0.55 8.42 8.40 2k6vA17 LYS 95 HA 0.04 0.18 0.22 -0.75 4.32 4.01 2k6vA17 LYS 95 HB2 0.02 0.03 0.02 -0.04 1.87 1.90 2k6vA17 LYS 95 HB3 -0.02 -0.03 -0.14 -0.04 1.79 1.56 2k6vA17 LYS 95 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 2k6vA17 LYS 95 HG3 0.04 0.09 0.10 -0.04 1.46 1.65 2k6vA17 LYS 95 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.70 2k6vA17 LYS 95 HD3 0.05 -0.10 -0.04 -0.04 1.68 1.55 2k6vA17 LYS 95 HE2 0.04 -0.09 0.05 -0.04 2.99 2.95 2k6vA17 LYS 95 HE3 0.07 0.32 0.14 -0.04 2.99 3.47 2k6vA17 ALA 96 H -0.02 0.28 -0.69 -0.55 8.40 7.43 2k6vA17 ALA 96 HA -0.15 0.00 0.28 -0.75 4.34 3.72 2k6vA17 ALA 96 HB3 -0.22 0.05 0.07 -0.04 1.41 1.28 2k6vA17 PHE 97 H 0.04 0.30 -0.36 -0.55 8.34 7.76 2k6vA17 PHE 97 HA -0.17 0.03 0.64 -0.75 4.62 4.36 2k6vA17 PHE 97 HB2 -0.41 0.17 0.09 -0.04 3.15 2.96 2k6vA17 PHE 97 HB3 -0.46 -0.01 -0.07 -0.04 3.06 2.47 2k6vA17 PHE 97 HD2 -0.14 0.12 -0.09 -0.04 7.28 7.13 2k6vA17 PHE 97 HE2 -0.13 -0.05 -0.06 -0.04 7.38 7.09 2k6vA17 PHE 97 HZ -0.03 -0.13 -0.04 -0.04 7.32 7.08 2k6vA17 HIS 98 H -0.21 0.34 -0.08 -0.55 8.41 7.92 2k6vA17 HIS 98 HA -0.12 0.12 0.38 -0.75 4.63 4.26 2k6vA17 HIS 98 HB2 -0.31 0.08 -0.36 -0.04 3.26 2.64 2k6vA17 HIS 98 HB3 -0.28 -0.08 -0.06 -0.04 3.20 2.74 2k6vA17 HIS 98 HD2 -0.03 0.10 0.12 -0.04 6.97 7.12 2k6vA17 HIS 98 HE1 0.31 0.00 -0.04 -0.04 7.75 7.98 2k6vA17 PRO 99 HA -0.05 0.09 0.26 -0.51 4.44 4.24 2k6vA17 PRO 99 HB2 -0.07 0.01 0.05 -0.04 2.28 2.23 2k6vA17 PRO 99 HB3 -0.09 0.03 0.11 -0.04 2.02 2.03 2k6vA17 PRO 99 HG2 -0.26 0.02 0.06 -0.04 2.03 1.80 2k6vA17 PRO 99 HG3 -0.17 0.02 0.07 -0.04 2.03 1.90 2k6vA17 PRO 99 HD2 -0.98 0.10 0.18 -0.04 3.68 2.94 2k6vA17 PRO 99 HD3 -0.24 0.19 0.14 -0.04 3.65 3.70 2k6vA17 SER 100 H -0.11 0.08 -0.39 -0.55 8.46 7.49 2k6vA17 SER 100 HA 0.02 0.10 0.56 -0.75 4.49 4.42 2k6vA17 SER 100 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 2k6vA17 SER 100 HB3 -0.09 0.01 -0.01 -0.04 3.93 3.80 2k6vA17 PHE 101 H 0.25 0.27 -0.47 -0.55 8.34 7.84 2k6vA17 PHE 101 HA -0.04 0.13 0.75 -0.75 4.62 4.70 2k6vA17 PHE 101 HB2 0.02 0.25 -0.17 -0.04 3.15 3.21 2k6vA17 PHE 101 HB3 0.03 -0.14 -0.14 -0.04 3.06 2.77 2k6vA17 PHE 101 HD2 -0.02 -0.09 -0.18 -0.04 7.28 6.94 2k6vA17 PHE 101 HE2 -0.15 -0.03 -0.11 -0.04 7.38 7.04 2k6vA17 PHE 101 HZ -0.05 -0.02 -0.26 -0.04 7.32 6.95 2k6vA17 LEU 102 H 0.03 0.47 0.29 -0.55 8.37 8.61 2k6vA17 LEU 102 HA 0.10 0.11 0.84 -0.75 4.35 4.65 2k6vA17 LEU 102 HB2 0.06 0.09 -0.14 -0.04 1.64 1.61 2k6vA17 LEU 102 HB3 0.03 0.03 0.13 -0.04 1.64 1.79 2k6vA17 LEU 102 HG 0.10 -0.05 -0.30 -0.04 1.64 1.34 2k6vA17 LEU 102 HD13 0.10 -0.01 0.02 -0.04 0.93 0.99 2k6vA17 LEU 102 HD23 0.20 -0.01 -0.12 -0.04 0.89 0.92 2k6vA17 GLY 103 H 0.12 0.21 0.21 -0.55 8.43 8.41 2k6vA17 GLY 103 HA2 0.23 0.23 0.92 -0.51 4.01 4.87 2k6vA17 GLY 103 HA3 0.22 0.02 -0.02 -0.51 4.01 3.72 2k6vA17 LEU 104 H 0.02 0.73 0.30 -0.55 8.37 8.87 2k6vA17 LEU 104 HA 0.03 0.26 1.01 -0.75 4.35 4.89 2k6vA17 LEU 104 HB2 -0.16 -0.00 0.00 -0.04 1.64 1.44 2k6vA17 LEU 104 HB3 -0.02 -0.04 -0.07 -0.04 1.64 1.47 2k6vA17 LEU 104 HG 0.02 -0.04 -0.50 -0.04 1.64 1.08 2k6vA17 LEU 104 HD13 0.06 0.00 -0.21 -0.04 0.93 0.74 2k6vA17 LEU 104 HD23 0.09 0.03 -0.31 -0.04 0.89 0.66 2k6vA17 SER 105 H 0.00 0.73 0.42 -0.55 8.46 9.06 2k6vA17 SER 105 HA -0.06 0.11 0.69 -0.75 4.49 4.48 2k6vA17 SER 105 HB2 0.01 0.05 -0.17 -0.04 3.95 3.80 2k6vA17 SER 105 HB3 0.02 -0.09 0.08 -0.04 3.93 3.90 2k6vA17 GLY 106 H -0.01 0.27 0.22 -0.55 8.43 8.37 2k6vA17 GLY 106 HA2 0.01 0.05 0.12 -0.51 4.01 3.68 2k6vA17 GLY 106 HA3 0.02 0.06 0.94 -0.51 4.01 4.52 2k6vA17 SER 107 H 0.02 0.12 0.22 -0.55 8.46 8.26 2k6vA17 SER 107 HA 0.01 0.23 0.66 -0.75 4.49 4.63 2k6vA17 SER 107 HB2 0.01 0.09 0.17 -0.04 3.95 4.19 2k6vA17 SER 107 HB3 0.02 0.06 0.18 -0.04 3.93 4.15 2k6vA17 PRO 108 HA 0.02 0.11 0.24 -0.51 4.44 4.30 2k6vA17 PRO 108 HB2 0.05 0.09 0.01 -0.04 2.28 2.39 2k6vA17 PRO 108 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 2k6vA17 PRO 108 HG2 0.02 0.01 0.10 -0.04 2.03 2.11 2k6vA17 PRO 108 HG3 0.00 0.11 0.08 -0.04 2.03 2.17 2k6vA17 PRO 108 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 2k6vA17 PRO 108 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2k6vA17 GLU 109 H 0.03 0.09 -0.23 -0.55 8.60 7.94 2k6vA17 GLU 109 HA 0.04 0.14 0.51 -0.75 4.29 4.23 2k6vA17 GLU 109 HB2 0.02 -0.01 0.05 -0.04 2.09 2.12 2k6vA17 GLU 109 HB3 0.02 0.08 0.06 -0.04 1.99 2.11 2k6vA17 GLU 109 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 2k6vA17 GLU 109 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 2k6vA17 ALA 110 H 0.04 0.04 -0.12 -0.55 8.40 7.80 2k6vA17 ALA 110 HA 0.05 0.07 0.42 -0.75 4.34 4.13 2k6vA17 ALA 110 HB3 0.04 0.05 0.18 -0.04 1.41 1.64 2k6vA17 VAL 111 H 0.05 0.53 -0.19 -0.55 8.24 8.09 2k6vA17 VAL 111 HA 0.09 0.04 0.38 -0.75 4.13 3.88 2k6vA17 VAL 111 HB 0.08 0.03 -0.02 -0.04 2.12 2.17 2k6vA17 VAL 111 HG13 0.14 0.00 -0.09 -0.04 0.97 0.98 2k6vA17 VAL 111 HG23 -0.00 -0.02 -0.16 -0.04 0.95 0.74 2k6vA17 ARG 112 H 0.10 0.28 -0.40 -0.55 8.46 7.89 2k6vA17 ARG 112 HA 0.07 0.03 0.51 -0.75 4.34 4.20 2k6vA17 ARG 112 HB2 0.10 0.15 0.20 -0.04 1.90 2.32 2k6vA17 ARG 112 HB3 0.04 0.02 0.19 -0.04 1.80 2.00 2k6vA17 ARG 112 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 2k6vA17 ARG 112 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 2k6vA17 ARG 112 HD2 -0.13 -0.01 0.06 -0.04 3.22 3.09 2k6vA17 ARG 112 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.15 2k6vA17 GLU 113 H 0.05 0.61 0.03 -0.55 8.60 8.74 2k6vA17 GLU 113 HA -0.00 0.02 0.36 -0.75 4.29 3.92 2k6vA17 GLU 113 HB2 0.05 0.14 0.23 -0.04 2.09 2.47 2k6vA17 GLU 113 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 2k6vA17 GLU 113 HG2 0.02 0.09 0.06 -0.04 2.34 2.47 2k6vA17 GLU 113 HG3 0.02 -0.06 -0.00 -0.04 2.34 2.26 2k6vA17 ALA 114 H 0.10 0.40 -0.13 -0.55 8.40 8.23 2k6vA17 ALA 114 HA 0.13 0.08 0.46 -0.75 4.34 4.25 2k6vA17 ALA 114 HB3 0.28 0.01 0.06 -0.04 1.41 1.71 2k6vA17 ALA 115 H 0.12 0.43 -0.16 -0.55 8.40 8.25 2k6vA17 ALA 115 HA -0.25 -0.05 0.39 -0.75 4.34 3.68 2k6vA17 ALA 115 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 2k6vA17 GLN 116 H -0.06 0.65 -0.06 -0.55 8.47 8.46 2k6vA17 GLN 116 HA -0.09 0.04 0.38 -0.75 4.36 3.93 2k6vA17 GLN 116 HB2 -0.07 0.10 0.14 -0.04 2.15 2.28 2k6vA17 GLN 116 HB3 -0.07 -0.04 0.06 -0.04 2.02 1.92 2k6vA17 GLN 116 HG2 -0.06 0.12 0.08 -0.04 2.40 2.50 2k6vA17 GLN 116 HG3 -0.05 -0.09 -0.01 -0.04 2.39 2.20 2k6vA17 GLN 116 HE21 -0.06 0.02 0.05 -0.04 6.97 6.94 2k6vA17 GLN 116 HE22 -0.06 -0.02 0.00 -0.04 7.69 7.57 2k6vA17 THR 117 H -0.20 0.34 -0.28 -0.55 8.28 7.59 2k6vA17 THR 117 HA -0.24 0.04 0.47 -0.75 4.39 3.91 2k6vA17 THR 117 HB -0.63 0.14 0.23 -0.04 4.32 4.02 2k6vA17 THR 117 HG23 -0.58 -0.04 0.01 -0.04 1.22 0.57 2k6vA17 PHE 118 H -0.56 0.32 -0.03 -0.55 8.34 7.52 2k6vA17 PHE 118 HA -0.40 0.09 0.53 -0.75 4.62 4.09 2k6vA17 PHE 118 HB2 -0.99 0.01 0.08 -0.04 3.15 2.20 2k6vA17 PHE 118 HB3 -2.42 -0.03 0.02 -0.04 3.06 0.58 2k6vA17 PHE 118 HD2 -0.33 0.05 -0.06 -0.04 7.28 6.90 2k6vA17 PHE 118 HE2 0.16 -0.04 -0.15 -0.04 7.38 7.30 2k6vA17 PHE 118 HZ 0.33 -0.08 -0.22 -0.04 7.32 7.31 2k6vA17 GLY 119 H -0.17 0.28 -0.33 -0.55 8.43 7.66 2k6vA17 GLY 119 HA2 -0.03 0.04 0.25 -0.51 4.01 3.76 2k6vA17 GLY 119 HA3 0.02 0.08 0.68 -0.51 4.01 4.28 2k6vA17 VAL 120 H -0.19 0.48 0.10 -0.55 8.24 8.08 2k6vA17 VAL 120 HA -0.16 0.02 0.47 -0.75 4.13 3.71 2k6vA17 VAL 120 HB -0.48 -0.03 0.15 -0.04 2.12 1.72 2k6vA17 VAL 120 HG13 -0.28 -0.02 -0.14 -0.04 0.97 0.49 2k6vA17 VAL 120 HG23 -0.71 0.01 -0.05 -0.04 0.95 0.17 2k6vA17 PHE 121 H -0.50 0.16 0.23 -0.55 8.34 7.67 2k6vA17 PHE 121 HA -0.28 0.11 0.69 -0.75 4.62 4.39 2k6vA17 PHE 121 HB2 -0.14 0.05 -0.01 -0.04 3.15 3.01 2k6vA17 PHE 121 HB3 -0.13 0.12 -0.10 -0.04 3.06 2.90 2k6vA17 PHE 121 HD2 -0.04 0.12 -0.19 -0.04 7.28 7.13 2k6vA17 PHE 121 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 2k6vA17 PHE 121 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 2k6vA17 TYR 122 H -0.46 0.23 0.20 -0.55 8.29 7.70 2k6vA17 TYR 122 HA 0.06 0.29 0.95 -0.75 4.56 5.11 2k6vA17 TYR 122 HB2 0.00 0.03 0.12 -0.04 3.06 3.17 2k6vA17 TYR 122 HB3 -0.01 0.01 0.15 -0.04 2.98 3.09 2k6vA17 TYR 122 HD2 0.00 -0.00 -0.15 -0.04 7.15 6.97 2k6vA17 TYR 122 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 2k6vA17 GLN 123 H 0.23 0.65 0.40 -0.55 8.47 9.20 2k6vA17 GLN 123 HA 0.18 0.13 0.42 -0.75 4.36 4.34 2k6vA17 GLN 123 HB2 0.15 -0.03 0.04 -0.04 2.15 2.26 2k6vA17 GLN 123 HB3 0.10 -0.04 0.19 -0.04 2.02 2.23 2k6vA17 GLN 123 HG2 0.07 0.12 0.14 -0.04 2.40 2.69 2k6vA17 GLN 123 HG3 0.19 -0.02 -0.36 -0.04 2.39 2.16 2k6vA17 GLN 123 HE21 0.10 -0.02 -0.08 -0.04 6.97 6.92 2k6vA17 GLN 123 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 2k6vA17 LYS 124 H 0.10 0.29 0.21 -0.55 8.42 8.47 2k6vA17 LYS 124 HA 0.15 -0.03 0.47 -0.75 4.32 4.15 2k6vA17 LYS 124 HB2 0.19 0.14 0.20 -0.04 1.87 2.35 2k6vA17 LYS 124 HB3 0.13 0.01 0.35 -0.04 1.79 2.24 2k6vA17 LYS 124 HG2 0.06 -0.10 -0.11 -0.04 1.46 1.28 2k6vA17 LYS 124 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.41 2k6vA17 LYS 124 HD2 0.02 0.01 -0.14 -0.04 1.69 1.54 2k6vA17 LYS 124 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 2k6vA17 LYS 124 HE2 0.10 0.02 -0.06 -0.04 2.99 3.01 2k6vA17 LYS 124 HE3 0.19 0.05 -0.04 -0.04 2.99 3.15 2k6vA17 SER 125 H 0.20 0.60 0.18 -0.55 8.46 8.90 2k6vA17 SER 125 HA 0.26 0.17 0.80 -0.75 4.49 4.97 2k6vA17 SER 125 HB2 0.12 0.05 -0.27 -0.04 3.95 3.81 2k6vA17 SER 125 HB3 0.11 -0.01 -0.09 -0.04 3.93 3.90 2k6vA17 GLN 126 H -0.03 0.21 0.15 -0.55 8.47 8.26 2k6vA17 GLN 126 HA -0.15 0.09 0.32 -0.75 4.36 3.87 2k6vA17 GLN 126 HB2 0.07 0.04 0.06 -0.04 2.15 2.29 2k6vA17 GLN 126 HB3 0.01 0.05 0.23 -0.04 2.02 2.27 2k6vA17 GLN 126 HG2 0.02 -0.07 -0.07 -0.04 2.40 2.23 2k6vA17 GLN 126 HG3 0.02 0.04 -0.04 -0.04 2.39 2.37 2k6vA17 GLN 126 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 2k6vA17 GLN 126 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2k6vA17 TYR 127 H -0.22 0.06 -0.38 -0.55 8.29 7.20 2k6vA17 TYR 127 HA -0.06 0.09 0.16 -0.75 4.56 3.99 2k6vA17 TYR 127 HB2 -0.15 0.05 0.10 -0.04 3.06 3.02 2k6vA17 TYR 127 HB3 -0.09 0.01 -0.08 -0.04 2.98 2.77 2k6vA17 TYR 127 HD2 -0.02 0.04 -0.10 -0.04 7.15 7.03 2k6vA17 TYR 127 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 2k6vA17 ARG 128 H -0.14 0.35 -0.79 -0.55 8.46 7.33 2k6vA17 ARG 128 HA 0.01 0.15 0.50 -0.75 4.34 4.25 2k6vA17 ARG 128 HB2 -0.09 -0.06 -0.30 -0.04 1.90 1.41 2k6vA17 ARG 128 HB3 -0.11 -0.04 0.07 -0.04 1.80 1.67 2k6vA17 ARG 128 HG2 0.04 0.06 0.12 -0.04 1.67 1.84 2k6vA17 ARG 128 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 2k6vA17 ARG 128 HD2 0.00 0.15 0.05 -0.04 3.22 3.38 2k6vA17 ARG 128 HD3 0.01 -0.04 0.04 -0.04 3.22 3.20 2k6vA17 GLY 129 H 0.03 0.24 0.18 -0.55 8.43 8.33 2k6vA17 GLY 129 HA2 0.00 0.05 0.64 -0.51 4.01 4.19 2k6vA17 GLY 129 HA3 0.04 0.10 0.47 -0.51 4.01 4.11 2k6vA17 PRO 130 HA 0.02 0.16 0.55 -0.51 4.44 4.67 2k6vA17 PRO 130 HB2 0.02 0.06 0.04 -0.04 2.28 2.36 2k6vA17 PRO 130 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2k6vA17 PRO 130 HG2 0.03 -0.12 0.15 -0.04 2.03 2.04 2k6vA17 PRO 130 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 2k6vA17 PRO 130 HD2 0.04 0.11 0.25 -0.04 3.68 4.04 2k6vA17 PRO 130 HD3 0.02 0.14 0.20 -0.04 3.65 3.97 2k6vA17 GLY 131 H 0.04 0.08 0.07 -0.55 8.43 8.07 2k6vA17 GLY 131 HA2 0.07 0.18 0.41 -0.51 4.01 4.16 2k6vA17 GLY 131 HA3 0.05 0.02 0.35 -0.51 4.01 3.92 2k6vA17 GLU 132 H 0.10 0.19 0.03 -0.55 8.60 8.38 2k6vA17 GLU 132 HA -0.01 0.17 0.75 -0.75 4.29 4.45 2k6vA17 GLU 132 HB2 0.04 -0.06 0.02 -0.04 2.09 2.05 2k6vA17 GLU 132 HB3 0.01 0.06 0.03 -0.04 1.99 2.04 2k6vA17 GLU 132 HG2 -0.01 0.12 -0.08 -0.04 2.34 2.33 2k6vA17 GLU 132 HG3 0.02 -0.15 -0.42 -0.04 2.34 1.76 2k6vA17 TYR 133 H -0.12 0.30 0.21 -0.55 8.29 8.13 2k6vA17 TYR 133 HA 0.04 0.10 0.49 -0.75 4.56 4.43 2k6vA17 TYR 133 HB2 0.09 0.09 0.02 -0.04 3.06 3.21 2k6vA17 TYR 133 HB3 0.06 0.09 -0.18 -0.04 2.98 2.92 2k6vA17 TYR 133 HD2 0.05 0.05 -0.35 -0.04 7.15 6.87 2k6vA17 TYR 133 HE2 0.02 0.00 -0.13 -0.04 6.85 6.71 2k6vA17 LEU 134 H 0.24 0.73 0.31 -0.55 8.37 9.11 2k6vA17 LEU 134 HA 0.10 0.19 0.84 -0.75 4.35 4.73 2k6vA17 LEU 134 HB2 0.12 -0.07 -0.02 -0.04 1.64 1.63 2k6vA17 LEU 134 HB3 0.11 0.00 -0.02 -0.04 1.64 1.69 2k6vA17 LEU 134 HG 0.07 -0.03 -0.23 -0.04 1.64 1.41 2k6vA17 LEU 134 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.85 2k6vA17 LEU 134 HD23 0.06 0.03 0.01 -0.04 0.89 0.95 2k6vA17 VAL 135 H 0.14 0.27 0.16 -0.55 8.24 8.26 2k6vA17 VAL 135 HA 0.14 0.11 0.94 -0.75 4.13 4.57 2k6vA17 VAL 135 HB 0.06 0.04 -0.11 -0.04 2.12 2.06 2k6vA17 VAL 135 HG13 -0.14 -0.01 -0.02 -0.04 0.97 0.75 2k6vA17 VAL 135 HG23 -0.10 0.02 -0.04 -0.04 0.95 0.79 2k6vA17 ASP 136 H 0.15 0.71 0.21 -0.55 8.40 8.92 2k6vA17 ASP 136 HA 0.03 0.11 0.58 -0.75 4.63 4.59 2k6vA17 ASP 136 HB2 0.13 -0.05 0.03 -0.04 2.71 2.77 2k6vA17 ASP 136 HB3 0.08 0.06 -0.05 -0.04 2.70 2.75 2k6vA17 HIS 137 H -0.29 0.19 0.21 -0.55 8.41 7.97 2k6vA17 HIS 137 HA -0.03 0.26 1.04 -0.75 4.63 5.15 2k6vA17 HIS 137 HB2 -0.04 0.04 -0.17 -0.04 3.26 3.06 2k6vA17 HIS 137 HB3 -0.03 0.07 -0.30 -0.04 3.20 2.90 2k6vA17 HIS 137 HD2 0.01 0.02 -0.12 -0.04 6.97 6.84 2k6vA17 HIS 137 HE1 0.20 0.06 0.03 -0.04 7.75 7.99 2k6vA17 THR 138 H -0.17 0.49 0.23 -0.55 8.28 8.29 2k6vA17 THR 138 HA -0.24 0.04 0.45 -0.75 4.39 3.89 2k6vA17 THR 138 HB -0.37 -0.09 0.29 -0.04 4.32 4.11 2k6vA17 THR 138 HG23 -0.24 0.03 -0.04 -0.04 1.22 0.93 2k6vA17 ALA 139 H -0.05 0.33 0.32 -0.55 8.40 8.45 2k6vA17 ALA 139 HA -0.01 0.35 0.66 -0.75 4.34 4.58 2k6vA17 ALA 139 HB3 0.08 -0.03 0.20 -0.04 1.41 1.62 2k6vA17 THR 140 H 0.02 0.41 0.40 -0.55 8.28 8.55 2k6vA17 THR 140 HA -0.06 0.11 0.84 -0.75 4.39 4.53 2k6vA17 THR 140 HB -0.08 0.03 -0.05 -0.04 4.32 4.18 2k6vA17 THR 140 HG23 -0.59 0.02 -0.08 -0.04 1.22 0.53 2k6vA17 THR 141 H -0.27 0.53 0.34 -0.55 8.28 8.34 2k6vA17 THR 141 HA -0.02 0.30 1.05 -0.75 4.39 4.96 2k6vA17 THR 141 HB 0.06 -0.12 0.04 -0.04 4.32 4.25 2k6vA17 THR 141 HG23 0.09 -0.01 -0.03 -0.04 1.22 1.23 2k6vA17 PHE 142 H 0.00 0.60 0.34 -0.55 8.34 8.73 2k6vA17 PHE 142 HA -0.06 0.22 1.03 -0.75 4.62 5.07 2k6vA17 PHE 142 HB2 -0.34 -0.08 0.09 -0.04 3.15 2.78 2k6vA17 PHE 142 HB3 0.02 0.07 -0.02 -0.04 3.06 3.10 2k6vA17 PHE 142 HD2 -0.06 0.02 -0.08 -0.04 7.28 7.11 2k6vA17 PHE 142 HE2 -0.12 0.05 -0.10 -0.04 7.38 7.18 2k6vA17 PHE 142 HZ -0.15 -0.02 -0.19 -0.04 7.32 6.92 2k6vA17 VAL 143 H -0.02 0.78 0.37 -0.55 8.24 8.82 2k6vA17 VAL 143 HA 0.04 0.17 0.85 -0.75 4.13 4.44 2k6vA17 VAL 143 HB -0.10 -0.12 0.18 -0.04 2.12 2.04 2k6vA17 VAL 143 HG13 0.02 0.03 -0.16 -0.04 0.97 0.82 2k6vA17 VAL 143 HG23 -0.25 -0.01 -0.16 -0.04 0.95 0.49 2k6vA17 VAL 144 H 0.09 0.70 0.40 -0.55 8.24 8.89 2k6vA17 VAL 144 HA 0.11 0.31 0.89 -0.75 4.13 4.68 2k6vA17 VAL 144 HB 0.17 -0.02 -0.02 -0.04 2.12 2.21 2k6vA17 VAL 144 HG13 0.14 -0.00 -0.41 -0.04 0.97 0.66 2k6vA17 VAL 144 HG23 0.29 -0.02 -0.43 -0.04 0.95 0.75 2k6vA17 LYS 145 H 0.07 0.59 0.31 -0.55 8.42 8.84 2k6vA17 LYS 145 HA 0.07 0.39 0.75 -0.75 4.32 4.77 2k6vA17 LYS 145 HB2 0.05 -0.04 -0.10 -0.04 1.87 1.74 2k6vA17 LYS 145 HB3 0.05 -0.01 0.07 -0.04 1.79 1.86 2k6vA17 LYS 145 HG2 0.04 -0.04 0.02 -0.04 1.46 1.45 2k6vA17 LYS 145 HG3 0.05 0.06 0.03 -0.04 1.46 1.56 2k6vA17 LYS 145 HD2 0.04 -0.05 -0.08 -0.04 1.69 1.56 2k6vA17 LYS 145 HD3 0.04 -0.05 0.02 -0.04 1.68 1.65 2k6vA17 LYS 145 HE2 0.03 -0.11 0.05 -0.04 2.99 2.92 2k6vA17 LYS 145 HE3 0.03 0.19 0.08 -0.04 2.99 3.25 2k6vA17 GLU 146 H 0.05 0.42 0.17 -0.55 8.60 8.69 2k6vA17 GLU 146 HA 0.03 0.08 0.45 -0.75 4.29 4.10 2k6vA17 GLU 146 HB2 0.03 0.15 0.06 -0.04 2.09 2.29 2k6vA17 GLU 146 HB3 0.03 -0.08 0.21 -0.04 1.99 2.11 2k6vA17 GLU 146 HG2 0.03 -0.06 0.05 -0.04 2.34 2.32 2k6vA17 GLU 146 HG3 0.03 0.05 -0.02 -0.04 2.34 2.36 2k6vA17 GLY 147 H 0.05 0.26 -0.16 -0.55 8.43 8.03 2k6vA17 GLY 147 HA2 0.05 -0.05 0.24 -0.51 4.01 3.74 2k6vA17 GLY 147 HA3 0.02 0.01 0.46 -0.51 4.01 3.99 2k6vA17 ARG 148 H 0.05 0.54 -0.39 -0.55 8.46 8.11 2k6vA17 ARG 148 HA 0.05 0.09 1.05 -0.75 4.34 4.78 2k6vA17 ARG 148 HB2 0.03 0.06 -0.48 -0.04 1.90 1.48 2k6vA17 ARG 148 HB3 0.02 -0.08 -0.30 -0.04 1.80 1.40 2k6vA17 ARG 148 HG2 0.03 0.11 -0.07 -0.04 1.67 1.70 2k6vA17 ARG 148 HG3 0.04 0.04 -0.00 -0.04 1.67 1.70 2k6vA17 ARG 148 HD2 0.03 0.03 -0.16 -0.04 3.22 3.08 2k6vA17 ARG 148 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 2k6vA17 LEU 149 H 0.07 0.72 0.20 -0.55 8.37 8.81 2k6vA17 LEU 149 HA 0.13 0.16 0.53 -0.75 4.35 4.42 2k6vA17 LEU 149 HB2 0.13 0.01 0.08 -0.04 1.64 1.82 2k6vA17 LEU 149 HB3 0.10 -0.05 0.17 -0.04 1.64 1.82 2k6vA17 LEU 149 HG 0.36 -0.06 -0.12 -0.04 1.64 1.78 2k6vA17 LEU 149 HD13 0.27 -0.00 -0.02 -0.04 0.93 1.13 2k6vA17 LEU 149 HD23 0.21 0.01 -0.03 -0.04 0.89 1.03 2k6vA17 VAL 150 H 0.06 0.58 0.50 -0.55 8.24 8.83 2k6vA17 VAL 150 HA 0.03 0.17 0.76 -0.75 4.13 4.34 2k6vA17 VAL 150 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 2k6vA17 VAL 150 HG13 0.04 0.05 -0.07 -0.04 0.97 0.95 2k6vA17 VAL 150 HG23 0.02 0.01 -0.01 -0.04 0.95 0.94 2k6vA17 LEU 151 H -0.00 0.30 0.26 -0.55 8.37 8.39 2k6vA17 LEU 151 HA -0.08 0.24 0.86 -0.75 4.35 4.62 2k6vA17 LEU 151 HB2 -0.09 0.04 -0.45 -0.04 1.64 1.10 2k6vA17 LEU 151 HB3 -0.35 -0.06 -0.14 -0.04 1.64 1.05 2k6vA17 LEU 151 HG -0.08 0.06 -0.25 -0.04 1.64 1.33 2k6vA17 LEU 151 HD13 -0.00 0.01 -0.21 -0.04 0.93 0.70 2k6vA17 LEU 151 HD23 -0.32 -0.04 -0.21 -0.04 0.89 0.28 2k6vA17 LEU 152 H -0.16 0.46 0.27 -0.55 8.37 8.40 2k6vA17 LEU 152 HA -0.24 0.30 1.00 -0.75 4.35 4.65 2k6vA17 LEU 152 HB2 -0.07 -0.09 0.14 -0.04 1.64 1.58 2k6vA17 LEU 152 HB3 -0.11 0.01 0.05 -0.04 1.64 1.54 2k6vA17 LEU 152 HG 0.02 0.02 -0.09 -0.04 1.64 1.55 2k6vA17 LEU 152 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.91 2k6vA17 LEU 152 HD23 0.22 0.04 -0.06 -0.04 0.89 1.05 2k6vA17 TYR 153 H -0.22 0.67 0.26 -0.55 8.29 8.45 2k6vA17 TYR 153 HA -0.11 0.06 0.85 -0.75 4.56 4.61 2k6vA17 TYR 153 HB2 -0.11 -0.02 0.06 -0.04 3.06 2.95 2k6vA17 TYR 153 HB3 -0.08 -0.02 -0.00 -0.04 2.98 2.84 2k6vA17 TYR 153 HD2 -0.07 -0.01 -0.07 -0.04 7.15 6.96 2k6vA17 TYR 153 HE2 -0.03 0.03 -0.12 -0.04 6.85 6.68 2k6vA17 SER 154 H 0.01 0.14 0.11 -0.55 8.46 8.17 2k6vA17 SER 154 HA -0.01 0.25 0.73 -0.75 4.49 4.70 2k6vA17 SER 154 HB2 -0.03 -0.20 -0.12 -0.04 3.95 3.56 2k6vA17 SER 154 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 2k6vA17 PRO 155 HA -0.04 0.11 0.60 -0.51 4.44 4.61 2k6vA17 PRO 155 HB2 0.03 -0.00 0.08 -0.04 2.28 2.34 2k6vA17 PRO 155 HB3 0.10 0.16 0.17 -0.04 2.02 2.41 2k6vA17 PRO 155 HG2 0.03 -0.10 0.19 -0.04 2.03 2.10 2k6vA17 PRO 155 HG3 0.07 0.09 0.16 -0.04 2.03 2.31 2k6vA17 PRO 155 HD2 0.02 0.09 0.35 -0.04 3.68 4.10 2k6vA17 PRO 155 HD3 0.10 0.37 0.19 -0.04 3.65 4.27 2k6vA17 ASP 156 H -0.00 0.20 -0.06 -0.55 8.40 8.00 2k6vA17 ASP 156 HA 0.00 0.08 0.24 -0.75 4.63 4.20 2k6vA17 ASP 156 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 2k6vA17 ASP 156 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.74 2k6vA17 LYS 157 H -0.03 0.07 -1.05 -0.55 8.42 6.86 2k6vA17 LYS 157 HA 0.07 0.18 0.73 -0.75 4.32 4.55 2k6vA17 LYS 157 HB2 0.01 0.01 0.14 -0.04 1.87 1.98 2k6vA17 LYS 157 HB3 -0.05 0.06 -0.00 -0.04 1.79 1.76 2k6vA17 LYS 157 HG2 -0.12 -0.14 -0.10 -0.04 1.46 1.06 2k6vA17 LYS 157 HG3 -0.07 -0.03 0.12 -0.04 1.46 1.45 2k6vA17 LYS 157 HD2 -0.40 0.07 0.08 -0.04 1.69 1.40 2k6vA17 LYS 157 HD3 -0.91 0.06 -0.04 -0.04 1.68 0.75 2k6vA17 LYS 157 HE2 -0.92 0.01 0.03 -0.04 2.99 2.07 2k6vA17 LYS 157 HE3 -0.32 0.16 0.08 -0.04 2.99 2.87 2k6vA17 ALA 158 H -0.09 0.55 0.07 -0.55 8.40 8.38 2k6vA17 ALA 158 HA -0.36 0.06 0.23 -0.75 4.34 3.51 2k6vA17 ALA 158 HB3 -0.17 0.01 0.08 -0.04 1.41 1.28 2k6vA17 GLU 159 H -0.08 0.60 -0.09 -0.55 8.60 8.49 2k6vA17 GLU 159 HA -0.08 0.04 0.24 -0.75 4.29 3.74 2k6vA17 GLU 159 HB2 -0.02 0.05 -0.05 -0.04 2.09 2.03 2k6vA17 GLU 159 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.90 2k6vA17 GLU 159 HG2 -0.06 0.02 -0.26 -0.04 2.34 2.00 2k6vA17 GLU 159 HG3 -0.06 0.10 0.03 -0.04 2.34 2.36 2k6vA17 ALA 160 H -0.05 0.42 -0.73 -0.55 8.40 7.49 2k6vA17 ALA 160 HA -0.08 0.07 0.68 -0.75 4.34 4.25 2k6vA17 ALA 160 HB3 -0.15 0.03 0.09 -0.04 1.41 1.35 2k6vA17 THR 161 H -0.08 0.47 -0.23 -0.55 8.28 7.90 2k6vA17 THR 161 HA -0.09 0.16 0.25 -0.75 4.39 3.95 2k6vA17 THR 161 HB -0.05 -0.12 0.10 -0.04 4.32 4.22 2k6vA17 THR 161 HG23 -0.03 0.03 -0.23 -0.04 1.22 0.95 2k6vA17 ASP 162 H -0.07 0.13 -0.11 -0.55 8.40 7.80 2k6vA17 ASP 162 HA -0.04 0.11 0.24 -0.75 4.63 4.19 2k6vA17 ASP 162 HB2 -0.05 -0.02 0.05 -0.04 2.71 2.65 2k6vA17 ASP 162 HB3 -0.03 0.05 0.04 -0.04 2.70 2.72 2k6vA17 ARG 163 H -0.15 0.18 -0.21 -0.55 8.46 7.72 2k6vA17 ARG 163 HA 0.00 0.03 0.54 -0.75 4.34 4.16 2k6vA17 ARG 163 HB2 -0.46 0.17 0.14 -0.04 1.90 1.70 2k6vA17 ARG 163 HB3 -0.64 0.01 -0.02 -0.04 1.80 1.11 2k6vA17 ARG 163 HG2 -0.88 0.01 0.01 -0.04 1.67 0.77 2k6vA17 ARG 163 HG3 -0.16 0.01 0.01 -0.04 1.67 1.48 2k6vA17 ARG 163 HD2 -0.03 -0.03 -0.15 -0.04 3.22 2.98 2k6vA17 ARG 163 HD3 -0.19 -0.04 -0.01 -0.04 3.22 2.94 2k6vA17 VAL 164 H -0.19 0.54 -0.17 -0.55 8.24 7.87 2k6vA17 VAL 164 HA -0.20 -0.03 0.37 -0.75 4.13 3.51 2k6vA17 VAL 164 HB -0.17 0.16 0.06 -0.04 2.12 2.12 2k6vA17 VAL 164 HG13 -0.11 -0.02 -0.14 -0.04 0.97 0.66 2k6vA17 VAL 164 HG23 -0.63 0.02 -0.13 -0.04 0.95 0.17 2k6vA17 VAL 165 H -0.06 0.66 -0.03 -0.55 8.24 8.27 2k6vA17 VAL 165 HA 0.01 0.05 0.36 -0.75 4.13 3.80 2k6vA17 VAL 165 HB -0.02 0.04 0.14 -0.04 2.12 2.24 2k6vA17 VAL 165 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 2k6vA17 VAL 165 HG23 -0.02 0.04 -0.00 -0.04 0.95 0.93 2k6vA17 ALA 166 H 0.03 0.49 -0.18 -0.55 8.40 8.19 2k6vA17 ALA 166 HA 0.03 0.05 0.43 -0.75 4.34 4.09 2k6vA17 ALA 166 HB3 0.15 0.01 0.09 -0.04 1.41 1.62 2k6vA17 ASP 167 H 0.07 0.64 -0.06 -0.55 8.40 8.51 2k6vA17 ASP 167 HA 0.21 -0.02 0.43 -0.75 4.63 4.49 2k6vA17 ASP 167 HB2 -0.15 0.04 0.13 -0.04 2.71 2.69 2k6vA17 ASP 167 HB3 0.10 0.06 0.12 -0.04 2.70 2.94 2k6vA17 LEU 168 H 0.10 0.57 -0.15 -0.55 8.37 8.35 2k6vA17 LEU 168 HA 0.09 0.02 0.46 -0.75 4.35 4.17 2k6vA17 LEU 168 HB2 0.06 0.16 0.10 -0.04 1.64 1.92 2k6vA17 LEU 168 HB3 0.06 -0.01 -0.06 -0.04 1.64 1.59 2k6vA17 LEU 168 HG 0.19 0.01 -0.00 -0.04 1.64 1.79 2k6vA17 LEU 168 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.79 2k6vA17 LEU 168 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.85 2k6vA17 GLN 169 H 0.06 0.37 -0.33 -0.55 8.47 8.02 2k6vA17 GLN 169 HA 0.03 0.02 0.46 -0.75 4.36 4.12 2k6vA17 GLN 169 HB2 0.02 0.06 0.22 -0.04 2.15 2.41 2k6vA17 GLN 169 HB3 0.01 -0.05 0.01 -0.04 2.02 1.94 2k6vA17 GLN 169 HG2 0.01 -0.03 0.04 -0.04 2.40 2.37 2k6vA17 GLN 169 HG3 0.01 0.16 0.04 -0.04 2.39 2.56 2k6vA17 GLN 169 HE21 -0.01 0.05 -0.04 -0.04 6.97 6.93 2k6vA17 GLN 169 HE22 -0.02 -0.06 -0.02 -0.04 7.69 7.55 2k6vA17 ALA 170 H 0.09 0.42 -0.21 -0.55 8.40 8.15 2k6vA17 ALA 170 HA 0.09 0.07 0.46 -0.75 4.34 4.20 2k6vA17 ALA 170 HB3 0.16 -0.05 -0.02 -0.04 1.41 1.46 2k6vA17 LEU 171 H 0.07 0.23 -0.52 -0.55 8.37 7.61 2k6vA17 LEU 171 HA 0.05 0.08 0.41 -0.75 4.35 4.14 2k6vA17 LEU 171 HB2 0.06 0.09 0.04 -0.04 1.64 1.79 2k6vA17 LEU 171 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.57 2k6vA17 LEU 171 HG 0.07 0.06 -0.11 -0.04 1.64 1.62 2k6vA17 LEU 171 HD13 0.03 -0.05 -0.17 -0.04 0.93 0.70 2k6vA17 LEU 171 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.77 2k6vA17 LEU 172 H 0.05 0.27 -0.19 -0.55 8.37 7.95 2k6vA17 LEU 172 HA 0.04 -0.03 0.02 -0.75 4.35 3.62 2k6vA17 LEU 172 HB2 0.03 -0.09 0.03 -0.04 1.64 1.56 2k6vA17 LEU 172 HB3 0.03 0.12 0.01 -0.04 1.64 1.77 2k6vA17 LEU 172 HG 0.03 0.28 0.15 -0.04 1.64 2.06 2k6vA17 LEU 172 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2k6vA17 LEU 172 HD23 0.01 -0.05 -0.02 -0.04 0.89 0.80