============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 15.189 18.216 -20.389 -99.200 -91.000 HIS 4 0.900 19.783 13.277 -12.900 -99.200 -91.000 HIS 5 0.900 23.409 14.486 -20.621 -99.200 -91.000 HIS 6 0.900 24.176 8.645 -17.736 -99.200 -91.000 HIS 7 0.900 27.238 15.065 -15.744 -99.200 -91.000 HIS 8 0.900 32.489 9.787 -19.169 -99.200 -91.000 TYR 25 0.840 65.476 -9.442 -4.237 -99.200 -91.000 PHE 28 1.000 64.701 -13.891 -14.748 -99.200 -91.000 PHE 35 1.000 53.105 -15.002 -13.925 -99.200 -91.000 TYR 37 0.840 59.608 -15.251 -10.049 -99.200 -91.000 TRP 43 1.040 52.785 -18.010 -8.512 -99.200 -91.000 TRP6 43 1.020 51.529 -16.103 -9.109 -99.200 -91.000 TRP 54 1.040 64.977 -17.689 -13.762 -99.200 -91.000 TRP6 54 1.020 62.633 -17.635 -14.026 -99.200 -91.000 TRP 61 1.040 57.804 -22.441 -10.837 -99.200 -91.000 TRP6 61 1.020 57.911 -20.303 -11.831 -99.200 -91.000 PHE 73 1.000 58.733 -17.269 -16.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kn9A4 MET 1 HA 0.00 -0.09 0.21 -0.75 4.52 3.89 2kn9A4 MET 1 HB2 0.03 -0.01 0.11 -0.04 2.15 2.23 2kn9A4 MET 1 HB3 0.06 -0.02 -0.04 -0.04 2.03 2.00 2kn9A4 MET 1 HG2 0.04 -0.00 0.01 -0.04 2.63 2.63 2kn9A4 MET 1 HG3 0.05 -0.01 0.02 -0.04 2.56 2.59 2kn9A4 MET 1 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 2kn9A4 ALA 2 H -0.13 0.22 0.09 -0.55 8.40 8.03 2kn9A4 ALA 2 HA 0.04 0.06 0.49 -0.75 4.34 4.18 2kn9A4 ALA 2 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.35 2kn9A4 HIS 3 H 0.13 0.24 0.09 -0.55 8.41 8.32 2kn9A4 HIS 3 HA 0.07 0.16 0.88 -0.75 4.63 4.98 2kn9A4 HIS 3 HB2 0.03 -0.01 0.05 -0.04 3.26 3.30 2kn9A4 HIS 3 HB3 0.05 0.01 -0.07 -0.04 3.20 3.14 2kn9A4 HIS 3 HD2 0.02 -0.04 -0.25 -0.04 6.97 6.65 2kn9A4 HIS 3 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2kn9A4 HIS 4 H 0.18 0.21 0.04 -0.55 8.41 8.30 2kn9A4 HIS 4 HA 0.09 0.19 0.95 -0.75 4.63 5.11 2kn9A4 HIS 4 HB2 0.04 0.01 -0.01 -0.04 3.26 3.27 2kn9A4 HIS 4 HB3 0.04 -0.00 0.18 -0.04 3.20 3.38 2kn9A4 HIS 4 HD2 0.04 -0.04 -0.09 -0.04 6.97 6.84 2kn9A4 HIS 4 HE1 0.06 0.00 -0.04 -0.04 7.75 7.73 2kn9A4 HIS 5 H -0.02 0.26 -0.02 -0.55 8.41 8.09 2kn9A4 HIS 5 HA -0.04 0.11 0.84 -0.75 4.63 4.79 2kn9A4 HIS 5 HB2 -0.06 -0.03 -0.01 -0.04 3.26 3.12 2kn9A4 HIS 5 HB3 -0.17 -0.00 0.15 -0.04 3.20 3.13 2kn9A4 HIS 5 HD2 -0.35 -0.05 -0.09 -0.04 6.97 6.44 2kn9A4 HIS 5 HE1 -0.06 -0.03 -0.01 -0.04 7.75 7.60 2kn9A4 HIS 6 H -0.09 0.15 0.13 -0.55 8.41 8.05 2kn9A4 HIS 6 HA -0.26 0.04 0.38 -0.75 4.63 4.03 2kn9A4 HIS 6 HB2 -0.02 -0.01 0.13 -0.04 3.26 3.32 2kn9A4 HIS 6 HB3 -0.03 0.01 0.11 -0.04 3.20 3.24 2kn9A4 HIS 6 HD2 -0.19 -0.02 0.06 -0.04 6.97 6.77 2kn9A4 HIS 6 HE1 -0.02 -0.04 -0.06 -0.04 7.75 7.58 2kn9A4 HIS 7 H 0.05 0.07 0.16 -0.55 8.41 8.15 2kn9A4 HIS 7 HA -0.19 0.24 0.86 -0.75 4.63 4.79 2kn9A4 HIS 7 HB2 -0.04 -0.02 0.01 -0.04 3.26 3.17 2kn9A4 HIS 7 HB3 -0.06 -0.02 0.15 -0.04 3.20 3.23 2kn9A4 HIS 7 HD2 -0.04 -0.07 0.00 -0.04 6.97 6.81 2kn9A4 HIS 7 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.70 2kn9A4 HIS 8 H 0.09 0.24 0.15 -0.55 8.41 8.35 2kn9A4 HIS 8 HA 0.05 0.16 0.90 -0.75 4.63 4.98 2kn9A4 HIS 8 HB2 0.02 -0.06 0.03 -0.04 3.26 3.22 2kn9A4 HIS 8 HB3 -0.02 0.06 -0.10 -0.04 3.20 3.09 2kn9A4 HIS 8 HD2 -0.00 -0.01 0.04 -0.04 6.97 6.95 2kn9A4 HIS 8 HE1 0.01 0.01 -0.07 -0.04 7.75 7.65 2kn9A4 MET 9 H 0.08 0.09 0.13 -0.55 8.47 8.23 2kn9A4 MET 9 HA -0.08 0.16 0.72 -0.75 4.52 4.56 2kn9A4 MET 9 HB2 0.03 -0.06 0.18 -0.04 2.15 2.25 2kn9A4 MET 9 HB3 -0.00 0.09 0.07 -0.04 2.03 2.15 2kn9A4 MET 9 HG2 -0.00 0.03 -0.03 -0.04 2.63 2.59 2kn9A4 MET 9 HG3 0.04 -0.06 -0.03 -0.04 2.56 2.47 2kn9A4 MET 9 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.08 2kn9A4 GLY 10 H 0.07 -0.06 0.09 -0.55 8.43 7.99 2kn9A4 GLY 10 HA2 0.09 -0.00 0.32 -0.51 4.01 3.91 2kn9A4 GLY 10 HA3 0.07 0.17 0.54 -0.51 4.01 4.28 2kn9A4 THR 11 H 0.04 0.17 0.02 -0.55 8.28 7.96 2kn9A4 THR 11 HA 0.02 0.14 0.60 -0.75 4.39 4.39 2kn9A4 THR 11 HB 0.03 -0.03 0.09 -0.04 4.32 4.36 2kn9A4 THR 11 HG23 0.02 0.00 -0.09 -0.04 1.22 1.11 2kn9A4 LEU 12 H 0.01 0.21 0.06 -0.55 8.37 8.11 2kn9A4 LEU 12 HA 0.02 0.17 0.92 -0.75 4.35 4.71 2kn9A4 LEU 12 HB2 0.01 0.02 -0.00 -0.04 1.64 1.63 2kn9A4 LEU 12 HB3 0.01 0.07 -0.01 -0.04 1.64 1.67 2kn9A4 LEU 12 HG 0.02 -0.07 -0.13 -0.04 1.64 1.42 2kn9A4 LEU 12 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 2kn9A4 LEU 12 HD23 0.02 0.03 -0.04 -0.04 0.89 0.87 2kn9A4 GLU 13 H 0.01 0.17 0.10 -0.55 8.60 8.33 2kn9A4 GLU 13 HA 0.01 -0.01 0.50 -0.75 4.29 4.04 2kn9A4 GLU 13 HB2 0.01 -0.08 0.04 -0.04 2.09 2.02 2kn9A4 GLU 13 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 2kn9A4 GLU 13 HG2 0.01 -0.02 0.15 -0.04 2.34 2.44 2kn9A4 GLU 13 HG3 0.01 0.05 0.12 -0.04 2.34 2.48 2kn9A4 ALA 14 H 0.01 0.17 0.30 -0.55 8.40 8.33 2kn9A4 ALA 14 HA 0.01 0.19 0.65 -0.75 4.34 4.44 2kn9A4 ALA 14 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2kn9A4 GLN 15 H 0.01 -0.10 -0.08 -0.55 8.47 7.75 2kn9A4 GLN 15 HA 0.01 0.26 0.78 -0.75 4.36 4.64 2kn9A4 GLN 15 HB2 0.01 -0.14 0.22 -0.04 2.15 2.20 2kn9A4 GLN 15 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2kn9A4 GLN 15 HG2 0.01 0.09 -0.03 -0.04 2.40 2.42 2kn9A4 GLN 15 HG3 0.01 -0.08 -0.00 -0.04 2.39 2.27 2kn9A4 GLN 15 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2kn9A4 GLN 15 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 2kn9A4 THR 16 H 0.01 0.02 0.07 -0.55 8.28 7.83 2kn9A4 THR 16 HA 0.01 0.01 0.26 -0.75 4.39 3.91 2kn9A4 THR 16 HB 0.00 0.21 0.17 -0.04 4.32 4.65 2kn9A4 THR 16 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 2kn9A4 GLN 17 H 0.01 -0.04 -0.17 -0.55 8.47 7.72 2kn9A4 GLN 17 HA 0.00 0.14 0.36 -0.75 4.36 4.11 2kn9A4 GLN 17 HB2 0.00 0.04 -0.08 -0.04 2.15 2.08 2kn9A4 GLN 17 HB3 0.01 -0.08 0.05 -0.04 2.02 1.95 2kn9A4 GLN 17 HG2 0.00 0.16 -0.22 -0.04 2.40 2.30 2kn9A4 GLN 17 HG3 0.00 -0.00 -0.01 -0.04 2.39 2.34 2kn9A4 GLN 17 HE21 0.00 0.08 -0.04 -0.04 6.97 6.97 2kn9A4 GLN 17 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 2kn9A4 GLY 18 H -0.00 0.15 0.11 -0.55 8.43 8.14 2kn9A4 GLY 18 HA2 0.00 0.18 0.83 -0.51 4.01 4.51 2kn9A4 GLY 18 HA3 -0.01 0.04 0.36 -0.51 4.01 3.90 2kn9A4 PRO 19 HA -0.02 0.11 0.51 -0.51 4.44 4.53 2kn9A4 PRO 19 HB2 -0.05 0.01 -0.21 -0.04 2.28 1.99 2kn9A4 PRO 19 HB3 -0.04 0.09 -0.02 -0.04 2.02 2.01 2kn9A4 PRO 19 HG2 -0.04 -0.01 0.03 -0.04 2.03 1.97 2kn9A4 PRO 19 HG3 -0.05 -0.02 0.02 -0.04 2.03 1.94 2kn9A4 PRO 19 HD2 -0.02 0.11 0.20 -0.04 3.68 3.93 2kn9A4 PRO 19 HD3 -0.01 0.16 0.16 -0.04 3.65 3.92 2kn9A4 GLY 20 H -0.01 0.17 0.08 -0.55 8.43 8.12 2kn9A4 GLY 20 HA2 0.00 0.16 0.51 -0.51 4.01 4.18 2kn9A4 GLY 20 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2kn9A4 SER 21 H 0.00 0.49 0.03 -0.55 8.46 8.44 2kn9A4 SER 21 HA 0.07 -0.03 0.57 -0.75 4.49 4.35 2kn9A4 SER 21 HB2 0.03 0.05 0.21 -0.04 3.95 4.19 2kn9A4 SER 21 HB3 0.09 0.06 0.10 -0.04 3.93 4.14 2kn9A4 MET 22 H 0.07 0.25 0.28 -0.55 8.47 8.53 2kn9A4 MET 22 HA 0.02 0.21 0.78 -0.75 4.52 4.79 2kn9A4 MET 22 HB2 0.04 -0.02 0.06 -0.04 2.15 2.19 2kn9A4 MET 22 HB3 0.02 -0.00 0.10 -0.04 2.03 2.11 2kn9A4 MET 22 HG2 0.02 0.10 -0.17 -0.04 2.63 2.54 2kn9A4 MET 22 HG3 0.02 -0.02 -0.00 -0.04 2.56 2.52 2kn9A4 MET 22 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.98 2kn9A4 ASN 23 H 0.12 -0.05 0.05 -0.55 8.53 8.11 2kn9A4 ASN 23 HA -0.01 0.27 0.87 -0.75 4.76 5.13 2kn9A4 ASN 23 HB2 0.13 -0.02 0.01 -0.04 2.88 2.96 2kn9A4 ASN 23 HB3 -0.13 -0.06 0.07 -0.04 2.79 2.63 2kn9A4 ASN 23 HD21 0.12 -0.06 -0.01 -0.04 7.03 7.04 2kn9A4 ASN 23 HD22 0.05 0.06 -0.06 -0.04 7.74 7.75 2kn9A4 ASP 24 H -0.14 0.16 0.04 -0.55 8.40 7.92 2kn9A4 ASP 24 HA -0.05 0.15 0.32 -0.75 4.63 4.30 2kn9A4 ASP 24 HB2 -0.14 -0.01 0.19 -0.04 2.71 2.71 2kn9A4 ASP 24 HB3 -0.07 0.01 0.12 -0.04 2.70 2.72 2kn9A4 TYR 25 H 0.07 0.69 0.06 -0.55 8.29 8.56 2kn9A4 TYR 25 HA 0.04 0.16 0.93 -0.75 4.56 4.93 2kn9A4 TYR 25 HB2 -0.00 0.03 0.02 -0.04 3.06 3.06 2kn9A4 TYR 25 HB3 0.01 -0.14 -0.03 -0.04 2.98 2.78 2kn9A4 TYR 25 HD2 0.02 -0.06 -0.12 -0.04 7.15 6.95 2kn9A4 TYR 25 HE2 0.02 0.09 -0.07 -0.04 6.85 6.85 2kn9A4 LYS 26 H 0.22 0.08 0.17 -0.55 8.42 8.34 2kn9A4 LYS 26 HA -0.03 0.21 0.74 -0.75 4.32 4.49 2kn9A4 LYS 26 HB2 0.21 -0.09 0.08 -0.04 1.87 2.03 2kn9A4 LYS 26 HB3 -0.28 0.13 0.07 -0.04 1.79 1.67 2kn9A4 LYS 26 HG2 -0.05 0.05 -0.06 -0.04 1.46 1.35 2kn9A4 LYS 26 HG3 0.04 -0.03 -0.15 -0.04 1.46 1.29 2kn9A4 LYS 26 HD2 0.03 0.01 -0.04 -0.04 1.69 1.66 2kn9A4 LYS 26 HD3 0.00 0.03 -0.05 -0.04 1.68 1.63 2kn9A4 LYS 26 HE2 0.13 0.02 -0.01 -0.04 2.99 3.09 2kn9A4 LYS 26 HE3 0.08 0.06 -0.01 -0.04 2.99 3.08 2kn9A4 LEU 27 H -0.21 0.67 0.37 -0.55 8.37 8.66 2kn9A4 LEU 27 HA 0.01 0.19 1.11 -0.75 4.35 4.89 2kn9A4 LEU 27 HB2 -0.05 -0.04 -0.02 -0.04 1.64 1.48 2kn9A4 LEU 27 HB3 -0.11 0.10 0.10 -0.04 1.64 1.69 2kn9A4 LEU 27 HG -0.04 -0.02 -0.30 -0.04 1.64 1.23 2kn9A4 LEU 27 HD13 -0.01 0.04 -0.25 -0.04 0.93 0.67 2kn9A4 LEU 27 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 2kn9A4 PHE 28 H 0.21 0.76 0.33 -0.55 8.34 9.08 2kn9A4 PHE 28 HA -0.11 0.45 1.14 -0.75 4.62 5.35 2kn9A4 PHE 28 HB2 -0.35 -0.02 0.14 -0.04 3.15 2.88 2kn9A4 PHE 28 HB3 -0.55 -0.00 -0.06 -0.04 3.06 2.41 2kn9A4 PHE 28 HD2 -0.38 0.04 -0.31 -0.04 7.28 6.59 2kn9A4 PHE 28 HE2 -0.24 -0.04 -0.11 -0.04 7.38 6.94 2kn9A4 PHE 28 HZ -0.21 -0.02 -0.07 -0.04 7.32 6.99 2kn9A4 ARG 29 H 0.08 0.59 0.27 -0.55 8.46 8.85 2kn9A4 ARG 29 HA 0.19 0.26 1.06 -0.75 4.34 5.10 2kn9A4 ARG 29 HB2 0.02 -0.05 -0.07 -0.04 1.90 1.76 2kn9A4 ARG 29 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 2kn9A4 ARG 29 HG2 0.00 0.13 -0.27 -0.04 1.67 1.50 2kn9A4 ARG 29 HG3 0.02 0.06 -0.34 -0.04 1.67 1.37 2kn9A4 ARG 29 HD2 -0.01 -0.06 -0.07 -0.04 3.22 3.04 2kn9A4 ARG 29 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 2kn9A4 CYS 30 H 0.04 0.86 0.26 -0.55 8.50 9.11 2kn9A4 CYS 30 HA -0.63 0.26 0.70 -0.75 4.58 4.15 2kn9A4 CYS 30 HB2 -0.64 0.11 0.17 -0.04 2.97 2.57 2kn9A4 CYS 30 HB3 -0.12 -0.33 0.27 -0.04 2.97 2.75 2kn9A4 ILE 31 H -0.18 0.85 0.40 -0.55 8.25 8.77 2kn9A4 ILE 31 HA -0.05 0.17 0.47 -0.75 4.18 4.02 2kn9A4 ILE 31 HB -0.03 0.00 0.05 -0.04 1.89 1.88 2kn9A4 ILE 31 HG12 -0.06 0.26 0.15 -0.04 1.49 1.80 2kn9A4 ILE 31 HG13 -0.04 -0.04 -0.20 -0.04 1.21 0.89 2kn9A4 ILE 31 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 2kn9A4 ILE 31 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 2kn9A4 GLN 32 H -0.13 -0.01 -0.06 -0.55 8.47 7.72 2kn9A4 GLN 32 HA -0.05 0.18 0.56 -0.75 4.36 4.30 2kn9A4 GLN 32 HB2 -0.11 -0.13 0.06 -0.04 2.15 1.93 2kn9A4 GLN 32 HB3 -0.06 0.08 0.04 -0.04 2.02 2.03 2kn9A4 GLN 32 HG2 -0.06 0.08 0.02 -0.04 2.40 2.39 2kn9A4 GLN 32 HG3 -0.12 -0.05 0.11 -0.04 2.39 2.28 2kn9A4 GLN 32 HE21 -0.04 0.02 0.02 -0.04 6.97 6.93 2kn9A4 GLN 32 HE22 -0.05 0.06 0.00 -0.04 7.69 7.67 2kn9A4 CYS 33 H -0.08 -0.15 -0.21 -0.55 8.50 7.51 2kn9A4 CYS 33 HA -0.02 0.31 0.91 -0.75 4.58 5.02 2kn9A4 CYS 33 HB2 -0.00 0.08 -0.06 -0.04 2.97 2.95 2kn9A4 CYS 33 HB3 -0.04 0.07 -0.13 -0.04 2.97 2.83 2kn9A4 GLY 34 H -0.01 -0.22 0.14 -0.55 8.43 7.79 2kn9A4 GLY 34 HA2 -0.00 0.22 0.27 -0.51 4.01 3.99 2kn9A4 GLY 34 HA3 0.01 0.22 0.76 -0.51 4.01 4.49 2kn9A4 PHE 35 H 0.12 -0.18 0.16 -0.55 8.34 7.89 2kn9A4 PHE 35 HA 0.02 0.11 0.51 -0.75 4.62 4.50 2kn9A4 PHE 35 HB2 -0.06 0.02 0.09 -0.04 3.15 3.16 2kn9A4 PHE 35 HB3 -0.06 -0.13 0.15 -0.04 3.06 2.98 2kn9A4 PHE 35 HD2 0.13 -0.04 -0.12 -0.04 7.28 7.22 2kn9A4 PHE 35 HE2 -0.10 0.01 -0.07 -0.04 7.38 7.17 2kn9A4 PHE 35 HZ -1.37 0.01 -0.01 -0.04 7.32 5.91 2kn9A4 GLU 36 H -0.42 0.17 0.24 -0.55 8.60 8.05 2kn9A4 GLU 36 HA 0.04 0.18 0.92 -0.75 4.29 4.67 2kn9A4 GLU 36 HB2 -0.13 -0.01 0.17 -0.04 2.09 2.08 2kn9A4 GLU 36 HB3 -0.06 -0.03 -0.08 -0.04 1.99 1.78 2kn9A4 GLU 36 HG2 -0.01 -0.04 -0.10 -0.04 2.34 2.15 2kn9A4 GLU 36 HG3 -0.03 0.21 -0.11 -0.04 2.34 2.37 2kn9A4 TYR 37 H 0.29 0.87 0.33 -0.55 8.29 9.22 2kn9A4 TYR 37 HA 0.04 0.18 0.99 -0.75 4.56 5.02 2kn9A4 TYR 37 HB2 0.51 0.00 -0.01 -0.04 3.06 3.51 2kn9A4 TYR 37 HB3 0.32 0.05 0.20 -0.04 2.98 3.51 2kn9A4 TYR 37 HD2 0.36 -0.01 -0.12 -0.04 7.15 7.34 2kn9A4 TYR 37 HE2 0.19 -0.09 -0.25 -0.04 6.85 6.66 2kn9A4 ASP 38 H -0.23 0.27 0.16 -0.55 8.40 8.06 2kn9A4 ASP 38 HA -0.10 0.25 0.98 -0.75 4.63 5.00 2kn9A4 ASP 38 HB2 -0.14 -0.05 0.14 -0.04 2.71 2.61 2kn9A4 ASP 38 HB3 -0.10 -0.02 0.04 -0.04 2.70 2.58 2kn9A4 GLU 39 H -0.02 0.76 0.29 -0.55 8.60 9.08 2kn9A4 GLU 39 HA -0.12 0.18 0.46 -0.75 4.29 4.05 2kn9A4 GLU 39 HB2 0.28 -0.10 0.16 -0.04 2.09 2.40 2kn9A4 GLU 39 HB3 0.31 0.05 -0.01 -0.04 1.99 2.31 2kn9A4 GLU 39 HG2 0.44 0.06 0.07 -0.04 2.34 2.87 2kn9A4 GLU 39 HG3 0.37 0.29 0.13 -0.04 2.34 3.09 2kn9A4 ALA 40 H -0.18 0.10 -0.31 -0.55 8.40 7.46 2kn9A4 ALA 40 HA -0.81 0.14 0.39 -0.75 4.34 3.31 2kn9A4 ALA 40 HB3 -0.19 0.02 -0.06 -0.04 1.41 1.13 2kn9A4 LEU 41 H -0.23 0.19 -0.56 -0.55 8.37 7.22 2kn9A4 LEU 41 HA -0.08 0.20 0.94 -0.75 4.35 4.66 2kn9A4 LEU 41 HB2 -0.06 -0.10 -0.05 -0.04 1.64 1.38 2kn9A4 LEU 41 HB3 -0.06 0.06 0.14 -0.04 1.64 1.73 2kn9A4 LEU 41 HG -0.01 -0.01 0.07 -0.04 1.64 1.66 2kn9A4 LEU 41 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 2kn9A4 LEU 41 HD23 0.13 0.00 -0.16 -0.04 0.89 0.82 2kn9A4 GLY 42 H -0.27 0.53 0.20 -0.55 8.43 8.35 2kn9A4 GLY 42 HA2 0.11 0.05 0.22 -0.51 4.01 3.87 2kn9A4 GLY 42 HA3 0.08 0.09 0.19 -0.51 4.01 3.87 2kn9A4 TRP 43 H 0.28 0.56 0.02 -0.55 7.97 8.29 2kn9A4 TRP 43 HA 0.19 0.15 0.54 -0.75 4.62 4.75 2kn9A4 TRP 43 HB2 0.53 0.13 -0.14 -0.04 3.23 3.70 2kn9A4 TRP 43 HB3 0.30 -0.06 0.17 -0.04 3.23 3.59 2kn9A4 TRP 43 HD1 0.34 -0.07 0.07 -0.04 7.22 7.52 2kn9A4 TRP 43 HE1 0.14 0.07 0.00 -0.04 10.20 10.37 2kn9A4 TRP 43 HE3 0.34 0.19 0.17 -0.04 7.59 8.24 2kn9A4 TRP 43 HZ2 0.13 0.06 0.04 -0.04 7.44 7.63 2kn9A4 TRP 43 HZ3 0.27 0.02 0.05 -0.04 7.13 7.43 2kn9A4 TRP 43 HH2 0.27 0.01 0.04 -0.04 7.19 7.47 2kn9A4 PRO 44 HA -0.03 0.06 0.28 -0.51 4.44 4.25 2kn9A4 PRO 44 HB2 -0.15 0.05 -0.03 -0.04 2.28 2.12 2kn9A4 PRO 44 HB3 -0.07 0.04 0.07 -0.04 2.02 2.02 2kn9A4 PRO 44 HG2 -0.11 0.06 0.07 -0.04 2.03 2.01 2kn9A4 PRO 44 HG3 -0.05 0.05 0.11 -0.04 2.03 2.10 2kn9A4 PRO 44 HD2 -0.32 0.07 0.14 -0.04 3.68 3.54 2kn9A4 PRO 44 HD3 0.01 0.27 -0.02 -0.04 3.65 3.87 2kn9A4 GLU 45 H -0.67 0.11 -0.26 -0.55 8.60 7.24 2kn9A4 GLU 45 HA -0.18 0.09 0.34 -0.75 4.29 3.78 2kn9A4 GLU 45 HB2 -0.88 -0.03 0.04 -0.04 2.09 1.17 2kn9A4 GLU 45 HB3 -0.15 0.06 0.03 -0.04 1.99 1.88 2kn9A4 GLU 45 HG2 -1.07 -0.06 0.06 -0.04 2.34 1.24 2kn9A4 GLU 45 HG3 -0.70 0.04 0.04 -0.04 2.34 1.68 2kn9A4 ASP 46 H 0.10 0.13 -0.23 -0.55 8.40 7.85 2kn9A4 ASP 46 HA 0.20 0.18 0.71 -0.75 4.63 4.97 2kn9A4 ASP 46 HB2 0.63 -0.03 0.04 -0.04 2.71 3.31 2kn9A4 ASP 46 HB3 0.78 -0.00 0.06 -0.04 2.70 3.50 2kn9A4 GLY 47 H 0.11 0.09 -0.11 -0.55 8.43 7.97 2kn9A4 GLY 47 HA2 0.03 0.06 0.23 -0.51 4.01 3.82 2kn9A4 GLY 47 HA3 0.06 0.21 0.93 -0.51 4.01 4.70 2kn9A4 ILE 48 H 0.13 0.45 0.12 -0.55 8.25 8.40 2kn9A4 ILE 48 HA -0.07 0.19 0.89 -0.75 4.18 4.43 2kn9A4 ILE 48 HB 0.19 -0.16 0.13 -0.04 1.89 2.01 2kn9A4 ILE 48 HG12 0.04 -0.03 -0.15 -0.04 1.49 1.31 2kn9A4 ILE 48 HG13 -0.89 0.01 -0.07 -0.04 1.21 0.21 2kn9A4 ILE 48 HG23 -0.15 0.03 -0.13 -0.04 0.93 0.63 2kn9A4 ILE 48 HD13 -0.52 0.05 -0.16 -0.04 0.88 0.20 2kn9A4 ALA 49 H -0.02 0.20 0.05 -0.55 8.40 8.08 2kn9A4 ALA 49 HA -0.00 0.06 0.32 -0.75 4.34 3.97 2kn9A4 ALA 49 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 2kn9A4 ALA 50 H -0.02 0.13 0.12 -0.55 8.40 8.09 2kn9A4 ALA 50 HA -0.06 -0.00 0.07 -0.75 4.34 3.59 2kn9A4 ALA 50 HB3 -0.07 0.09 -0.02 -0.04 1.41 1.38 2kn9A4 GLY 51 H -0.15 0.50 0.19 -0.55 8.43 8.42 2kn9A4 GLY 51 HA2 -0.26 -0.04 0.27 -0.51 4.01 3.47 2kn9A4 GLY 51 HA3 -0.02 0.17 0.80 -0.51 4.01 4.45 2kn9A4 THR 52 H 0.01 0.48 -0.19 -0.55 8.28 8.02 2kn9A4 THR 52 HA 0.04 0.01 0.60 -0.75 4.39 4.29 2kn9A4 THR 52 HB 0.01 0.08 0.11 -0.04 4.32 4.48 2kn9A4 THR 52 HG23 -0.08 0.02 -0.14 -0.04 1.22 0.97 2kn9A4 ARG 53 H 0.07 0.15 0.20 -0.55 8.46 8.33 2kn9A4 ARG 53 HA 0.22 0.08 0.49 -0.75 4.34 4.38 2kn9A4 ARG 53 HB2 0.07 0.00 0.13 -0.04 1.90 2.05 2kn9A4 ARG 53 HB3 0.13 -0.11 0.11 -0.04 1.80 1.90 2kn9A4 ARG 53 HG2 0.12 0.12 0.12 -0.04 1.67 1.99 2kn9A4 ARG 53 HG3 0.08 0.03 0.06 -0.04 1.67 1.80 2kn9A4 ARG 53 HD2 0.16 -0.07 0.09 -0.04 3.22 3.36 2kn9A4 ARG 53 HD3 0.27 0.03 -0.05 -0.04 3.22 3.43 2kn9A4 TRP 54 H 0.34 0.17 0.18 -0.55 7.97 8.11 2kn9A4 TRP 54 HA -0.26 0.13 0.40 -0.75 4.62 4.14 2kn9A4 TRP 54 HB2 -0.31 0.01 0.09 -0.04 3.23 2.97 2kn9A4 TRP 54 HB3 -0.18 -0.02 0.03 -0.04 3.23 3.02 2kn9A4 TRP 54 HD1 -0.26 -0.01 -0.20 -0.04 7.22 6.72 2kn9A4 TRP 54 HE1 -0.22 0.01 -0.09 -0.04 10.20 9.86 2kn9A4 TRP 54 HE3 -0.54 -0.03 -0.07 -0.04 7.59 6.92 2kn9A4 TRP 54 HZ2 -0.22 -0.00 0.04 -0.04 7.44 7.22 2kn9A4 TRP 54 HZ3 -0.86 -0.02 -0.09 -0.04 7.13 6.12 2kn9A4 TRP 54 HH2 -1.75 -0.01 -0.12 -0.04 7.19 5.26 2kn9A4 ASP 55 H 0.14 -0.02 -0.34 -0.55 8.40 7.63 2kn9A4 ASP 55 HA 0.01 0.12 0.32 -0.75 4.63 4.32 2kn9A4 ASP 55 HB2 0.03 -0.01 -0.06 -0.04 2.71 2.64 2kn9A4 ASP 55 HB3 0.03 0.06 0.02 -0.04 2.70 2.77 2kn9A4 ASP 56 H -0.07 0.24 -0.49 -0.55 8.40 7.53 2kn9A4 ASP 56 HA -0.08 0.11 0.48 -0.75 4.63 4.39 2kn9A4 ASP 56 HB2 -0.03 -0.09 0.03 -0.04 2.71 2.58 2kn9A4 ASP 56 HB3 -0.07 0.10 0.03 -0.04 2.70 2.71 2kn9A4 ILE 57 H -0.32 0.12 -0.32 -0.55 8.25 7.18 2kn9A4 ILE 57 HA -0.40 0.01 0.29 -0.75 4.18 3.33 2kn9A4 ILE 57 HB -1.01 0.14 0.09 -0.04 1.89 1.07 2kn9A4 ILE 57 HG12 -0.63 -0.04 -0.08 -0.04 1.49 0.69 2kn9A4 ILE 57 HG13 -0.42 0.15 -0.05 -0.04 1.21 0.85 2kn9A4 ILE 57 HG23 -1.04 0.02 -0.15 -0.04 0.93 -0.28 2kn9A4 ILE 57 HD13 -1.06 -0.02 -0.10 -0.04 0.88 -0.35 2kn9A4 PRO 58 HA -0.10 0.06 0.39 -0.51 4.44 4.27 2kn9A4 PRO 58 HB2 -0.00 -0.13 -0.03 -0.04 2.28 2.07 2kn9A4 PRO 58 HB3 -0.05 0.07 0.13 -0.04 2.02 2.13 2kn9A4 PRO 58 HG2 -0.03 -0.03 0.05 -0.04 2.03 1.98 2kn9A4 PRO 58 HG3 -0.06 0.08 0.06 -0.04 2.03 2.07 2kn9A4 PRO 58 HD2 -0.37 0.03 0.19 -0.04 3.68 3.49 2kn9A4 PRO 58 HD3 -0.17 0.22 0.20 -0.04 3.65 3.86 2kn9A4 ASP 59 H -0.06 0.15 0.19 -0.55 8.40 8.13 2kn9A4 ASP 59 HA -0.09 0.16 0.34 -0.75 4.63 4.29 2kn9A4 ASP 59 HB2 -0.04 0.05 0.15 -0.04 2.71 2.83 2kn9A4 ASP 59 HB3 -0.02 -0.03 0.09 -0.04 2.70 2.69 2kn9A4 ASP 60 H -0.01 0.01 -0.29 -0.55 8.40 7.56 2kn9A4 ASP 60 HA -0.01 0.11 0.43 -0.75 4.63 4.41 2kn9A4 ASP 60 HB2 0.02 -0.01 -0.03 -0.04 2.71 2.64 2kn9A4 ASP 60 HB3 0.00 0.02 0.05 -0.04 2.70 2.74 2kn9A4 TRP 61 H 0.10 0.37 -0.62 -0.55 7.97 7.27 2kn9A4 TRP 61 HA -0.10 -0.00 0.38 -0.75 4.62 4.14 2kn9A4 TRP 61 HB2 -0.20 -0.06 0.01 -0.04 3.23 2.94 2kn9A4 TRP 61 HB3 -0.35 0.08 -0.03 -0.04 3.23 2.89 2kn9A4 TRP 61 HD1 -0.07 -0.00 -0.05 -0.04 7.22 7.05 2kn9A4 TRP 61 HE1 0.03 -0.06 -0.05 -0.04 10.20 10.08 2kn9A4 TRP 61 HE3 -0.65 0.01 -0.29 -0.04 7.59 6.61 2kn9A4 TRP 61 HZ2 -0.17 -0.05 -0.03 -0.04 7.44 7.14 2kn9A4 TRP 61 HZ3 -0.63 -0.04 -0.19 -0.04 7.13 6.22 2kn9A4 TRP 61 HH2 -0.17 -0.05 -0.11 -0.04 7.19 6.82 2kn9A4 SER 62 H -0.73 0.14 0.14 -0.55 8.46 7.46 2kn9A4 SER 62 HA -0.27 0.22 0.84 -0.75 4.49 4.52 2kn9A4 SER 62 HB2 -0.31 -0.05 -0.11 -0.04 3.95 3.44 2kn9A4 SER 62 HB3 -0.20 -0.02 -0.39 -0.04 3.93 3.27 2kn9A4 CYS 63 H -0.18 0.92 0.18 -0.55 8.50 8.87 2kn9A4 CYS 63 HA -0.43 0.17 0.40 -0.75 4.58 3.96 2kn9A4 CYS 63 HB2 -0.11 0.18 0.11 -0.04 2.97 3.11 2kn9A4 CYS 63 HB3 -0.24 -0.41 0.31 -0.04 2.97 2.59 2kn9A4 PRO 64 HA -0.34 0.13 0.38 -0.51 4.44 4.09 2kn9A4 PRO 64 HB2 -0.30 0.03 0.24 -0.04 2.28 2.21 2kn9A4 PRO 64 HB3 -0.19 0.06 0.13 -0.04 2.02 1.98 2kn9A4 PRO 64 HG2 -1.65 0.01 0.03 -0.04 2.03 0.37 2kn9A4 PRO 64 HG3 -1.08 0.03 0.08 -0.04 2.03 1.02 2kn9A4 PRO 64 HD2 -0.74 0.01 0.15 -0.04 3.68 3.06 2kn9A4 PRO 64 HD3 -1.12 0.33 0.23 -0.04 3.65 3.05 2kn9A4 ASP 65 H -0.39 0.46 -0.40 -0.55 8.40 7.52 2kn9A4 ASP 65 HA -0.20 0.23 0.76 -0.75 4.63 4.66 2kn9A4 ASP 65 HB2 -0.64 0.07 -0.26 -0.04 2.71 1.84 2kn9A4 ASP 65 HB3 -0.30 -0.17 -0.00 -0.04 2.70 2.19 2kn9A4 CYS 66 H -0.24 -0.04 0.19 -0.55 8.50 7.86 2kn9A4 CYS 66 HA -0.10 0.31 0.90 -0.75 4.58 4.93 2kn9A4 CYS 66 HB2 -0.09 0.08 0.08 -0.04 2.97 3.01 2kn9A4 CYS 66 HB3 -0.09 0.07 -0.11 -0.04 2.97 2.80 2kn9A4 GLY 67 H -0.22 0.23 0.27 -0.55 8.43 8.16 2kn9A4 GLY 67 HA2 -0.21 0.08 0.26 -0.51 4.01 3.63 2kn9A4 GLY 67 HA3 -0.12 0.15 0.54 -0.51 4.01 4.06 2kn9A4 ALA 68 H -0.17 -0.10 0.02 -0.55 8.40 7.60 2kn9A4 ALA 68 HA -0.07 0.16 0.61 -0.75 4.34 4.28 2kn9A4 ALA 68 HB3 -0.17 -0.00 0.10 -0.04 1.41 1.30 2kn9A4 ALA 69 H 0.01 0.11 0.17 -0.55 8.40 8.14 2kn9A4 ALA 69 HA 0.04 0.28 0.49 -0.75 4.34 4.40 2kn9A4 ALA 69 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 2kn9A4 LYS 70 H 0.15 0.33 0.18 -0.55 8.42 8.53 2kn9A4 LYS 70 HA 0.72 0.09 0.36 -0.75 4.32 4.74 2kn9A4 LYS 70 HB2 0.17 -0.02 0.11 -0.04 1.87 2.09 2kn9A4 LYS 70 HB3 0.49 0.00 0.02 -0.04 1.79 2.27 2kn9A4 LYS 70 HG2 -0.18 -0.04 -0.03 -0.04 1.46 1.16 2kn9A4 LYS 70 HG3 0.00 0.18 0.12 -0.04 1.46 1.71 2kn9A4 LYS 70 HD2 -0.91 -0.05 -0.05 -0.04 1.69 0.64 2kn9A4 LYS 70 HD3 -0.44 0.18 -0.12 -0.04 1.68 1.26 2kn9A4 LYS 70 HE2 -0.08 0.04 0.10 -0.04 2.99 3.00 2kn9A4 LYS 70 HE3 -0.03 -0.11 0.00 -0.04 2.99 2.82 2kn9A4 SER 71 H 0.20 0.08 -0.17 -0.55 8.46 8.03 2kn9A4 SER 71 HA 0.20 0.15 0.41 -0.75 4.49 4.50 2kn9A4 SER 71 HB2 0.10 -0.03 -0.01 -0.04 3.95 3.96 2kn9A4 SER 71 HB3 0.10 0.05 0.09 -0.04 3.93 4.13 2kn9A4 ASP 72 H 0.23 0.27 -0.83 -0.55 8.40 7.52 2kn9A4 ASP 72 HA 0.04 0.19 0.66 -0.75 4.63 4.77 2kn9A4 ASP 72 HB2 -0.01 0.19 0.01 -0.04 2.71 2.85 2kn9A4 ASP 72 HB3 -0.09 -0.17 0.19 -0.04 2.70 2.59 2kn9A4 PHE 73 H 0.39 0.42 -0.49 -0.55 8.34 8.11 2kn9A4 PHE 73 HA 0.09 0.13 0.82 -0.75 4.62 4.91 2kn9A4 PHE 73 HB2 0.14 0.24 0.05 -0.04 3.15 3.54 2kn9A4 PHE 73 HB3 0.01 -0.06 -0.19 -0.04 3.06 2.77 2kn9A4 PHE 73 HD2 0.27 0.06 -0.36 -0.04 7.28 7.20 2kn9A4 PHE 73 HE2 0.28 0.04 -0.18 -0.04 7.38 7.49 2kn9A4 PHE 73 HZ 0.07 -0.11 -0.08 -0.04 7.32 7.16 2kn9A4 GLU 74 H 0.15 0.65 0.23 -0.55 8.60 9.08 2kn9A4 GLU 74 HA 0.06 0.19 0.95 -0.75 4.29 4.73 2kn9A4 GLU 74 HB2 -0.02 0.01 -0.00 -0.04 2.09 2.04 2kn9A4 GLU 74 HB3 0.01 0.03 -0.06 -0.04 1.99 1.94 2kn9A4 GLU 74 HG2 0.02 0.32 0.16 -0.04 2.34 2.80 2kn9A4 GLU 74 HG3 -0.03 -0.10 -0.13 -0.04 2.34 2.04 2kn9A4 MET 75 H -0.06 0.18 0.13 -0.55 8.47 8.16 2kn9A4 MET 75 HA -0.94 0.13 0.63 -0.75 4.52 3.58 2kn9A4 MET 75 HB2 -0.10 0.02 0.07 -0.04 2.15 2.10 2kn9A4 MET 75 HB3 -0.13 -0.00 0.20 -0.04 2.03 2.05 2kn9A4 MET 75 HG2 -0.29 -0.01 -0.24 -0.04 2.63 2.05 2kn9A4 MET 75 HG3 -0.64 -0.01 -0.04 -0.04 2.56 1.83 2kn9A4 MET 75 HE3 0.15 0.00 -0.02 -0.04 2.10 2.18 2kn9A4 VAL 76 H -0.53 0.90 0.51 -0.55 8.24 8.57 2kn9A4 VAL 76 HA -0.14 0.12 0.90 -0.75 4.13 4.24 2kn9A4 VAL 76 HB -0.16 -0.09 0.08 -0.04 2.12 1.92 2kn9A4 VAL 76 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.76 2kn9A4 VAL 76 HG23 -0.09 0.03 -0.15 -0.04 0.95 0.70 2kn9A4 GLU 77 H -0.10 0.18 0.18 -0.55 8.60 8.31 2kn9A4 GLU 77 HA -0.10 0.04 0.77 -0.75 4.29 4.24 2kn9A4 GLU 77 HB2 -0.06 0.01 0.12 -0.04 2.09 2.12 2kn9A4 GLU 77 HB3 -0.05 0.08 0.07 -0.04 1.99 2.06 2kn9A4 GLU 77 HG2 -0.10 0.00 -0.08 -0.04 2.34 2.12 2kn9A4 GLU 77 HG3 -0.05 0.02 0.01 -0.04 2.34 2.28 2kn9A4 VAL 78 H -0.04 0.09 0.17 -0.55 8.24 7.90 2kn9A4 VAL 78 HA -0.03 0.15 0.65 -0.75 4.13 4.14 2kn9A4 VAL 78 HB -0.01 0.03 0.09 -0.04 2.12 2.18 2kn9A4 VAL 78 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 2kn9A4 VAL 78 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.79 2kn9A4 ALA 79 H -0.01 0.16 0.10 -0.55 8.40 8.10 2kn9A4 ALA 79 HA -0.02 0.13 0.77 -0.75 4.34 4.48 2kn9A4 ALA 79 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 2kn9A4 ARG 80 H -0.01 0.22 0.05 -0.55 8.46 8.16 2kn9A4 ARG 80 HA -0.01 0.12 0.50 -0.75 4.34 4.20 2kn9A4 ARG 80 HB2 -0.01 0.01 0.02 -0.04 1.90 1.88 2kn9A4 ARG 80 HB3 -0.01 -0.01 0.12 -0.04 1.80 1.86 2kn9A4 ARG 80 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.52 2kn9A4 ARG 80 HG3 -0.01 0.03 -0.10 -0.04 1.67 1.55 2kn9A4 ARG 80 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.13 2kn9A4 ARG 80 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2kn9A4 SER 81 H -0.00 0.32 0.12 -0.55 8.46 8.35 2kn9A4 SER 81 HA -0.00 0.18 0.52 -0.75 4.49 4.43 2kn9A4 SER 81 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.91 2kn9A4 SER 81 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.90