============================================================================= 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 10.511 -1.894 2.632 -99.200 -91.000 HIS 4 0.900 15.477 4.675 5.026 -99.200 -91.000 HIS 5 0.900 12.980 0.032 -1.643 -99.200 -91.000 HIS 6 0.900 19.998 -2.107 0.858 -99.200 -91.000 HIS 7 0.900 21.526 0.959 -7.939 -99.200 -91.000 HIS 8 0.900 28.148 -1.966 -5.213 -99.200 -91.000 TYR 25 0.840 65.396 -9.037 -4.739 -99.200 -91.000 PHE 28 1.000 64.528 -14.186 -13.847 -99.200 -91.000 PHE 35 1.000 53.508 -15.381 -13.923 -99.200 -91.000 TYR 37 0.840 59.764 -15.228 -9.932 -99.200 -91.000 TRP 43 1.040 52.984 -17.800 -8.635 -99.200 -91.000 TRP6 43 1.020 51.469 -16.017 -8.942 -99.200 -91.000 TRP 54 1.040 65.273 -18.389 -13.979 -99.200 -91.000 TRP6 54 1.020 62.930 -18.133 -14.076 -99.200 -91.000 TRP 61 1.040 57.950 -22.812 -11.199 -99.200 -91.000 TRP6 61 1.020 58.032 -20.688 -12.219 -99.200 -91.000 PHE 73 1.000 58.777 -17.533 -17.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kn9A12 MET 1 HA -0.01 -0.07 0.18 -0.75 4.52 3.88 2kn9A12 MET 1 HB2 -0.02 -0.00 0.03 -0.04 2.15 2.12 2kn9A12 MET 1 HB3 -0.03 -0.02 0.09 -0.04 2.03 2.02 2kn9A12 MET 1 HG2 -0.04 -0.02 -0.33 -0.04 2.63 2.20 2kn9A12 MET 1 HG3 -0.04 0.01 -0.09 -0.04 2.56 2.40 2kn9A12 MET 1 HE3 -0.16 0.00 -0.06 -0.04 2.10 1.84 2kn9A12 ALA 2 H 0.01 0.13 0.06 -0.55 8.40 8.05 2kn9A12 ALA 2 HA -0.03 0.06 0.69 -0.75 4.34 4.31 2kn9A12 ALA 2 HB3 0.07 0.01 0.13 -0.04 1.41 1.57 2kn9A12 HIS 3 H -0.21 0.23 0.16 -0.55 8.41 8.05 2kn9A12 HIS 3 HA -0.12 0.16 0.53 -0.75 4.63 4.45 2kn9A12 HIS 3 HB2 -0.10 0.04 -0.29 -0.04 3.26 2.87 2kn9A12 HIS 3 HB3 -0.15 0.01 -0.01 -0.04 3.20 3.02 2kn9A12 HIS 3 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.93 2kn9A12 HIS 3 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 2kn9A12 HIS 4 H -0.07 0.05 0.05 -0.55 8.41 7.90 2kn9A12 HIS 4 HA -0.05 0.05 0.43 -0.75 4.63 4.30 2kn9A12 HIS 4 HB2 0.01 -0.02 0.07 -0.04 3.26 3.29 2kn9A12 HIS 4 HB3 0.02 0.07 -0.05 -0.04 3.20 3.19 2kn9A12 HIS 4 HD2 0.04 0.02 0.03 -0.04 6.97 7.02 2kn9A12 HIS 4 HE1 0.02 0.04 0.01 -0.04 7.75 7.77 2kn9A12 HIS 5 H 0.12 0.12 0.19 -0.55 8.41 8.29 2kn9A12 HIS 5 HA -0.23 0.13 0.78 -0.75 4.63 4.56 2kn9A12 HIS 5 HB2 -0.03 -0.04 0.17 -0.04 3.26 3.33 2kn9A12 HIS 5 HB3 -0.08 0.03 -0.00 -0.04 3.20 3.10 2kn9A12 HIS 5 HD2 -0.02 -0.05 0.08 -0.04 6.97 6.94 2kn9A12 HIS 5 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.62 2kn9A12 HIS 6 H -0.55 0.21 0.17 -0.55 8.41 7.70 2kn9A12 HIS 6 HA 0.09 0.16 0.86 -0.75 4.63 4.98 2kn9A12 HIS 6 HB2 0.05 -0.01 -0.06 -0.04 3.26 3.20 2kn9A12 HIS 6 HB3 0.03 0.02 -0.06 -0.04 3.20 3.15 2kn9A12 HIS 6 HD2 0.03 -0.03 -0.07 -0.04 6.97 6.85 2kn9A12 HIS 6 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 2kn9A12 HIS 7 H 0.21 0.22 0.12 -0.55 8.41 8.41 2kn9A12 HIS 7 HA 0.11 0.16 0.93 -0.75 4.63 5.08 2kn9A12 HIS 7 HB2 0.04 0.04 -0.20 -0.04 3.26 3.11 2kn9A12 HIS 7 HB3 0.05 -0.02 0.04 -0.04 3.20 3.22 2kn9A12 HIS 7 HD2 0.04 -0.01 0.01 -0.04 6.97 6.97 2kn9A12 HIS 7 HE1 0.00 -0.02 -0.08 -0.04 7.75 7.61 2kn9A12 HIS 8 H -0.11 0.20 0.10 -0.55 8.41 8.05 2kn9A12 HIS 8 HA -0.10 0.09 0.75 -0.75 4.63 4.61 2kn9A12 HIS 8 HB2 -0.06 0.02 0.02 -0.04 3.26 3.21 2kn9A12 HIS 8 HB3 -0.12 0.04 0.10 -0.04 3.20 3.18 2kn9A12 HIS 8 HD2 -0.06 0.07 -0.25 -0.04 6.97 6.68 2kn9A12 HIS 8 HE1 -0.02 0.03 -0.08 -0.04 7.75 7.63 2kn9A12 MET 9 H -0.42 0.12 0.16 -0.55 8.47 7.78 2kn9A12 MET 9 HA -0.16 0.12 0.45 -0.75 4.52 4.18 2kn9A12 MET 9 HB2 -0.19 -0.03 0.17 -0.04 2.15 2.07 2kn9A12 MET 9 HB3 -0.07 0.03 0.03 -0.04 2.03 1.98 2kn9A12 MET 9 HG2 0.05 0.02 -0.01 -0.04 2.63 2.65 2kn9A12 MET 9 HG3 -0.05 0.02 0.07 -0.04 2.56 2.56 2kn9A12 MET 9 HE3 0.03 0.00 0.02 -0.04 2.10 2.11 2kn9A12 GLY 10 H -0.65 0.03 0.01 -0.55 8.43 7.27 2kn9A12 GLY 10 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 2kn9A12 GLY 10 HA3 -0.06 0.20 0.62 -0.51 4.01 4.26 2kn9A12 THR 11 H 0.16 0.24 0.14 -0.55 8.28 8.26 2kn9A12 THR 11 HA 0.02 0.18 0.85 -0.75 4.39 4.68 2kn9A12 THR 11 HB 0.06 0.02 -0.02 -0.04 4.32 4.34 2kn9A12 THR 11 HG23 0.07 -0.00 -0.09 -0.04 1.22 1.15 2kn9A12 LEU 12 H 0.02 0.28 0.16 -0.55 8.37 8.28 2kn9A12 LEU 12 HA 0.03 0.12 0.63 -0.75 4.35 4.37 2kn9A12 LEU 12 HB2 0.02 0.03 -0.00 -0.04 1.64 1.65 2kn9A12 LEU 12 HB3 0.02 0.09 -0.22 -0.04 1.64 1.49 2kn9A12 LEU 12 HG 0.01 -0.05 -0.24 -0.04 1.64 1.32 2kn9A12 LEU 12 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 2kn9A12 LEU 12 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.70 2kn9A12 GLU 13 H 0.02 0.21 0.11 -0.55 8.60 8.40 2kn9A12 GLU 13 HA 0.02 0.12 0.84 -0.75 4.29 4.51 2kn9A12 GLU 13 HB2 0.02 0.05 0.21 -0.04 2.09 2.34 2kn9A12 GLU 13 HB3 0.02 -0.06 0.10 -0.04 1.99 2.01 2kn9A12 GLU 13 HG2 0.02 -0.00 0.02 -0.04 2.34 2.34 2kn9A12 GLU 13 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 2kn9A12 ALA 14 H 0.01 0.25 0.19 -0.55 8.40 8.31 2kn9A12 ALA 14 HA 0.01 0.20 0.63 -0.75 4.34 4.43 2kn9A12 ALA 14 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2kn9A12 GLN 15 H 0.02 -0.02 -0.16 -0.55 8.47 7.76 2kn9A12 GLN 15 HA 0.01 0.10 0.23 -0.75 4.36 3.95 2kn9A12 GLN 15 HB2 0.02 -0.07 0.10 -0.04 2.15 2.16 2kn9A12 GLN 15 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 2kn9A12 GLN 15 HG2 0.01 -0.10 0.11 -0.04 2.40 2.38 2kn9A12 GLN 15 HG3 0.01 0.05 0.05 -0.04 2.39 2.46 2kn9A12 GLN 15 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2kn9A12 GLN 15 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2kn9A12 THR 16 H 0.02 0.03 -0.20 -0.55 8.28 7.59 2kn9A12 THR 16 HA 0.03 0.01 0.22 -0.75 4.39 3.89 2kn9A12 THR 16 HB 0.02 -0.03 0.16 -0.04 4.32 4.42 2kn9A12 THR 16 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 2kn9A12 GLN 17 H 0.02 -0.04 -0.22 -0.55 8.47 7.68 2kn9A12 GLN 17 HA 0.01 0.11 0.57 -0.75 4.36 4.30 2kn9A12 GLN 17 HB2 0.01 0.01 -0.03 -0.04 2.15 2.10 2kn9A12 GLN 17 HB3 0.02 -0.06 0.08 -0.04 2.02 2.02 2kn9A12 GLN 17 HG2 0.01 0.22 -0.21 -0.04 2.40 2.38 2kn9A12 GLN 17 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.29 2kn9A12 GLN 17 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 2kn9A12 GLN 17 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2kn9A12 GLY 18 H 0.00 0.10 0.10 -0.55 8.43 8.08 2kn9A12 GLY 18 HA2 0.01 0.13 0.49 -0.51 4.01 4.13 2kn9A12 GLY 18 HA3 -0.00 0.04 0.35 -0.51 4.01 3.88 2kn9A12 PRO 19 HA 0.00 0.09 0.43 -0.51 4.44 4.45 2kn9A12 PRO 19 HB2 -0.04 -0.07 0.15 -0.04 2.28 2.28 2kn9A12 PRO 19 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2kn9A12 PRO 19 HG2 -0.06 0.01 0.10 -0.04 2.03 2.03 2kn9A12 PRO 19 HG3 -0.03 0.12 0.14 -0.04 2.03 2.22 2kn9A12 PRO 19 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 2kn9A12 PRO 19 HD3 -0.02 0.15 0.24 -0.04 3.65 3.98 2kn9A12 GLY 20 H 0.00 0.24 0.15 -0.55 8.43 8.28 2kn9A12 GLY 20 HA2 -0.00 0.11 0.48 -0.51 4.01 4.09 2kn9A12 GLY 20 HA3 0.00 0.05 0.34 -0.51 4.01 3.90 2kn9A12 SER 21 H -0.01 0.46 0.03 -0.55 8.46 8.40 2kn9A12 SER 21 HA 0.00 -0.04 0.42 -0.75 4.49 4.12 2kn9A12 SER 21 HB2 -0.02 -0.04 0.05 -0.04 3.95 3.90 2kn9A12 SER 21 HB3 0.01 0.02 0.19 -0.04 3.93 4.11 2kn9A12 MET 22 H 0.03 0.14 0.26 -0.55 8.47 8.35 2kn9A12 MET 22 HA 0.02 0.15 0.57 -0.75 4.52 4.50 2kn9A12 MET 22 HB2 0.03 -0.07 0.14 -0.04 2.15 2.21 2kn9A12 MET 22 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 2kn9A12 MET 22 HG2 0.01 0.01 -0.04 -0.04 2.63 2.57 2kn9A12 MET 22 HG3 0.01 0.18 0.03 -0.04 2.56 2.73 2kn9A12 MET 22 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2kn9A12 ASN 23 H 0.09 -0.04 0.05 -0.55 8.53 8.08 2kn9A12 ASN 23 HA 0.04 0.18 0.61 -0.75 4.76 4.83 2kn9A12 ASN 23 HB2 0.12 0.02 0.05 -0.04 2.88 3.03 2kn9A12 ASN 23 HB3 0.34 -0.04 -0.06 -0.04 2.79 2.99 2kn9A12 ASN 23 HD21 -0.05 0.03 -0.03 -0.04 7.03 6.95 2kn9A12 ASN 23 HD22 0.40 -0.01 -0.10 -0.04 7.74 7.98 2kn9A12 ASP 24 H -0.06 0.13 0.08 -0.55 8.40 8.00 2kn9A12 ASP 24 HA -0.03 0.16 0.39 -0.75 4.63 4.39 2kn9A12 ASP 24 HB2 -0.10 0.01 0.07 -0.04 2.71 2.64 2kn9A12 ASP 24 HB3 -0.06 0.06 0.10 -0.04 2.70 2.75 2kn9A12 TYR 25 H 0.09 0.43 0.35 -0.55 8.29 8.60 2kn9A12 TYR 25 HA -0.02 0.20 0.75 -0.75 4.56 4.74 2kn9A12 TYR 25 HB2 -0.04 -0.02 0.01 -0.04 3.06 2.97 2kn9A12 TYR 25 HB3 -0.03 -0.08 0.15 -0.04 2.98 2.97 2kn9A12 TYR 25 HD2 0.01 -0.02 -0.23 -0.04 7.15 6.87 2kn9A12 TYR 25 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 2kn9A12 LYS 26 H 0.12 0.15 0.20 -0.55 8.42 8.33 2kn9A12 LYS 26 HA -0.11 0.10 1.09 -0.75 4.32 4.65 2kn9A12 LYS 26 HB2 -0.24 -0.03 0.01 -0.04 1.87 1.57 2kn9A12 LYS 26 HB3 -0.42 0.07 -0.19 -0.04 1.79 1.21 2kn9A12 LYS 26 HG2 -0.16 0.04 -0.12 -0.04 1.46 1.18 2kn9A12 LYS 26 HG3 -0.11 -0.00 -0.12 -0.04 1.46 1.19 2kn9A12 LYS 26 HD2 -0.01 -0.17 -0.10 -0.04 1.69 1.36 2kn9A12 LYS 26 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2kn9A12 LYS 26 HE2 -0.06 0.03 -0.17 -0.04 2.99 2.75 2kn9A12 LYS 26 HE3 -0.04 0.05 -0.08 -0.04 2.99 2.88 2kn9A12 LEU 27 H -0.21 0.87 0.35 -0.55 8.37 8.83 2kn9A12 LEU 27 HA -0.10 0.27 1.15 -0.75 4.35 4.92 2kn9A12 LEU 27 HB2 -0.07 -0.02 -0.27 -0.04 1.64 1.24 2kn9A12 LEU 27 HB3 -0.09 -0.09 -0.04 -0.04 1.64 1.38 2kn9A12 LEU 27 HG -0.12 0.37 0.21 -0.04 1.64 2.06 2kn9A12 LEU 27 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2kn9A12 LEU 27 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.76 2kn9A12 PHE 28 H 0.25 0.91 0.30 -0.55 8.34 9.26 2kn9A12 PHE 28 HA -0.08 0.36 1.06 -0.75 4.62 5.20 2kn9A12 PHE 28 HB2 -0.06 -0.00 0.19 -0.04 3.15 3.23 2kn9A12 PHE 28 HB3 -0.50 0.02 -0.06 -0.04 3.06 2.48 2kn9A12 PHE 28 HD2 -0.35 0.10 -0.15 -0.04 7.28 6.84 2kn9A12 PHE 28 HE2 -0.21 -0.00 -0.06 -0.04 7.38 7.07 2kn9A12 PHE 28 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 2kn9A12 ARG 29 H 0.09 0.61 0.33 -0.55 8.46 8.94 2kn9A12 ARG 29 HA 0.17 0.24 0.88 -0.75 4.34 4.86 2kn9A12 ARG 29 HB2 0.01 -0.04 -0.07 -0.04 1.90 1.76 2kn9A12 ARG 29 HB3 0.01 -0.00 0.05 -0.04 1.80 1.82 2kn9A12 ARG 29 HG2 -0.01 0.10 -0.36 -0.04 1.67 1.36 2kn9A12 ARG 29 HG3 0.01 0.03 -0.33 -0.04 1.67 1.34 2kn9A12 ARG 29 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.06 2kn9A12 ARG 29 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.05 2kn9A12 CYS 30 H 0.04 0.73 0.23 -0.55 8.50 8.95 2kn9A12 CYS 30 HA -0.59 0.38 0.83 -0.75 4.58 4.45 2kn9A12 CYS 30 HB2 -0.77 0.11 0.15 -0.04 2.97 2.42 2kn9A12 CYS 30 HB3 -0.12 -0.31 0.26 -0.04 2.97 2.77 2kn9A12 ILE 31 H -0.18 0.83 0.38 -0.55 8.25 8.73 2kn9A12 ILE 31 HA -0.05 0.14 0.44 -0.75 4.18 3.96 2kn9A12 ILE 31 HB -0.03 0.01 0.06 -0.04 1.89 1.88 2kn9A12 ILE 31 HG12 -0.07 0.18 0.20 -0.04 1.49 1.76 2kn9A12 ILE 31 HG13 -0.05 -0.03 -0.16 -0.04 1.21 0.93 2kn9A12 ILE 31 HG23 -0.03 0.03 -0.08 -0.04 0.93 0.81 2kn9A12 ILE 31 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.82 2kn9A12 GLN 32 H -0.13 0.01 -0.09 -0.55 8.47 7.72 2kn9A12 GLN 32 HA -0.05 0.18 0.45 -0.75 4.36 4.18 2kn9A12 GLN 32 HB2 -0.11 -0.12 0.05 -0.04 2.15 1.92 2kn9A12 GLN 32 HB3 -0.07 0.08 0.02 -0.04 2.02 2.02 2kn9A12 GLN 32 HG2 -0.09 -0.05 0.08 -0.04 2.40 2.29 2kn9A12 GLN 32 HG3 -0.08 -0.02 0.03 -0.04 2.39 2.28 2kn9A12 GLN 32 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 2kn9A12 GLN 32 HE22 -0.03 0.05 -0.03 -0.04 7.69 7.64 2kn9A12 CYS 33 H -0.07 -0.13 -0.33 -0.55 8.50 7.42 2kn9A12 CYS 33 HA -0.02 0.29 0.88 -0.75 4.58 4.98 2kn9A12 CYS 33 HB2 -0.00 0.07 -0.05 -0.04 2.97 2.95 2kn9A12 CYS 33 HB3 -0.04 0.10 -0.20 -0.04 2.97 2.80 2kn9A12 GLY 34 H -0.02 -0.14 0.12 -0.55 8.43 7.85 2kn9A12 GLY 34 HA2 -0.01 0.17 0.30 -0.51 4.01 3.96 2kn9A12 GLY 34 HA3 0.01 0.25 0.90 -0.51 4.01 4.66 2kn9A12 PHE 35 H 0.12 -0.13 0.13 -0.55 8.34 7.91 2kn9A12 PHE 35 HA -0.01 0.11 0.48 -0.75 4.62 4.45 2kn9A12 PHE 35 HB2 -0.06 0.04 0.10 -0.04 3.15 3.19 2kn9A12 PHE 35 HB3 -0.04 -0.10 0.21 -0.04 3.06 3.08 2kn9A12 PHE 35 HD2 0.15 0.01 -0.05 -0.04 7.28 7.35 2kn9A12 PHE 35 HE2 -0.31 0.04 -0.06 -0.04 7.38 7.00 2kn9A12 PHE 35 HZ -1.40 0.03 -0.04 -0.04 7.32 5.87 2kn9A12 GLU 36 H -0.27 0.21 0.26 -0.55 8.60 8.26 2kn9A12 GLU 36 HA 0.02 0.16 0.80 -0.75 4.29 4.52 2kn9A12 GLU 36 HB2 -0.11 0.00 0.21 -0.04 2.09 2.15 2kn9A12 GLU 36 HB3 -0.07 -0.05 -0.07 -0.04 1.99 1.75 2kn9A12 GLU 36 HG2 -0.02 -0.04 -0.11 -0.04 2.34 2.14 2kn9A12 GLU 36 HG3 -0.03 0.24 -0.09 -0.04 2.34 2.42 2kn9A12 TYR 37 H 0.24 0.88 0.22 -0.55 8.29 9.07 2kn9A12 TYR 37 HA -0.13 0.18 0.90 -0.75 4.56 4.75 2kn9A12 TYR 37 HB2 0.30 -0.00 0.01 -0.04 3.06 3.33 2kn9A12 TYR 37 HB3 0.30 0.08 0.23 -0.04 2.98 3.56 2kn9A12 TYR 37 HD2 0.30 -0.01 -0.08 -0.04 7.15 7.32 2kn9A12 TYR 37 HE2 0.18 -0.09 -0.21 -0.04 6.85 6.68 2kn9A12 ASP 38 H -0.20 0.29 0.15 -0.55 8.40 8.09 2kn9A12 ASP 38 HA -0.18 0.22 0.99 -0.75 4.63 4.90 2kn9A12 ASP 38 HB2 -0.10 0.10 0.05 -0.04 2.71 2.73 2kn9A12 ASP 38 HB3 -0.13 0.01 0.17 -0.04 2.70 2.71 2kn9A12 GLU 39 H -0.13 0.66 0.31 -0.55 8.60 8.89 2kn9A12 GLU 39 HA -0.33 0.18 0.34 -0.75 4.29 3.72 2kn9A12 GLU 39 HB2 0.17 -0.12 0.16 -0.04 2.09 2.26 2kn9A12 GLU 39 HB3 0.09 0.07 -0.04 -0.04 1.99 2.07 2kn9A12 GLU 39 HG2 0.41 0.07 0.06 -0.04 2.34 2.84 2kn9A12 GLU 39 HG3 0.27 0.28 0.19 -0.04 2.34 3.04 2kn9A12 ALA 40 H -0.27 0.04 -0.26 -0.55 8.40 7.36 2kn9A12 ALA 40 HA -0.71 0.14 0.43 -0.75 4.34 3.45 2kn9A12 ALA 40 HB3 -0.23 0.01 -0.03 -0.04 1.41 1.12 2kn9A12 LEU 41 H -0.18 -0.05 -0.27 -0.55 8.37 7.33 2kn9A12 LEU 41 HA -0.04 0.12 0.64 -0.75 4.35 4.32 2kn9A12 LEU 41 HB2 -0.04 -0.13 0.05 -0.04 1.64 1.47 2kn9A12 LEU 41 HB3 -0.03 0.10 0.15 -0.04 1.64 1.82 2kn9A12 LEU 41 HG 0.05 -0.05 0.02 -0.04 1.64 1.62 2kn9A12 LEU 41 HD13 0.18 0.02 -0.13 -0.04 0.93 0.96 2kn9A12 LEU 41 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 2kn9A12 GLY 42 H -0.18 0.53 0.01 -0.55 8.43 8.24 2kn9A12 GLY 42 HA2 0.20 0.04 0.18 -0.51 4.01 3.92 2kn9A12 GLY 42 HA3 0.12 0.11 0.27 -0.51 4.01 4.00 2kn9A12 TRP 43 H 0.31 0.63 0.06 -0.55 7.97 8.42 2kn9A12 TRP 43 HA 0.18 0.16 0.55 -0.75 4.62 4.75 2kn9A12 TRP 43 HB2 0.45 0.12 -0.16 -0.04 3.23 3.59 2kn9A12 TRP 43 HB3 0.21 -0.05 0.15 -0.04 3.23 3.49 2kn9A12 TRP 43 HD1 0.33 0.01 0.03 -0.04 7.22 7.55 2kn9A12 TRP 43 HE1 0.16 0.08 -0.06 -0.04 10.20 10.33 2kn9A12 TRP 43 HE3 0.24 0.20 0.14 -0.04 7.59 8.13 2kn9A12 TRP 43 HZ2 0.15 0.05 -0.05 -0.04 7.44 7.55 2kn9A12 TRP 43 HZ3 0.18 0.03 0.01 -0.04 7.13 7.32 2kn9A12 TRP 43 HH2 0.21 0.03 -0.02 -0.04 7.19 7.37 2kn9A12 PRO 44 HA -0.07 0.07 0.23 -0.51 4.44 4.16 2kn9A12 PRO 44 HB2 -0.18 0.06 -0.05 -0.04 2.28 2.06 2kn9A12 PRO 44 HB3 -0.08 0.05 0.06 -0.04 2.02 2.00 2kn9A12 PRO 44 HG2 -0.10 0.06 0.05 -0.04 2.03 1.99 2kn9A12 PRO 44 HG3 -0.04 0.09 0.06 -0.04 2.03 2.11 2kn9A12 PRO 44 HD2 -0.33 0.07 0.12 -0.04 3.68 3.50 2kn9A12 PRO 44 HD3 0.07 0.28 -0.07 -0.04 3.65 3.89 2kn9A12 GLU 45 H -0.89 0.12 -0.28 -0.55 8.60 7.01 2kn9A12 GLU 45 HA -0.27 0.12 0.36 -0.75 4.29 3.74 2kn9A12 GLU 45 HB2 -1.55 -0.05 0.02 -0.04 2.09 0.47 2kn9A12 GLU 45 HB3 -0.25 0.07 -0.02 -0.04 1.99 1.75 2kn9A12 GLU 45 HG2 -0.47 0.03 0.00 -0.04 2.34 1.86 2kn9A12 GLU 45 HG3 -0.28 0.04 0.02 -0.04 2.34 2.08 2kn9A12 ASP 46 H -0.25 0.16 -0.29 -0.55 8.40 7.47 2kn9A12 ASP 46 HA 0.15 0.20 0.78 -0.75 4.63 5.01 2kn9A12 ASP 46 HB2 0.74 -0.04 0.04 -0.04 2.71 3.41 2kn9A12 ASP 46 HB3 0.52 0.00 0.05 -0.04 2.70 3.24 2kn9A12 GLY 47 H -0.02 0.04 -0.18 -0.55 8.43 7.73 2kn9A12 GLY 47 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 2kn9A12 GLY 47 HA3 0.00 0.21 0.88 -0.51 4.01 4.60 2kn9A12 ILE 48 H 0.06 0.38 0.09 -0.55 8.25 8.23 2kn9A12 ILE 48 HA -0.05 0.16 0.74 -0.75 4.18 4.29 2kn9A12 ILE 48 HB 0.21 -0.15 0.17 -0.04 1.89 2.08 2kn9A12 ILE 48 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.31 2kn9A12 ILE 48 HG13 -0.47 -0.00 -0.06 -0.04 1.21 0.63 2kn9A12 ILE 48 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.76 2kn9A12 ILE 48 HD13 -0.40 0.04 -0.17 -0.04 0.88 0.30 2kn9A12 ALA 49 H -0.01 0.23 0.06 -0.55 8.40 8.14 2kn9A12 ALA 49 HA 0.00 0.04 0.33 -0.75 4.34 3.96 2kn9A12 ALA 49 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2kn9A12 ALA 50 H -0.01 0.10 0.11 -0.55 8.40 8.06 2kn9A12 ALA 50 HA -0.05 0.03 0.15 -0.75 4.34 3.71 2kn9A12 ALA 50 HB3 -0.05 0.09 0.10 -0.04 1.41 1.51 2kn9A12 GLY 51 H -0.17 0.66 0.32 -0.55 8.43 8.69 2kn9A12 GLY 51 HA2 -0.27 -0.08 0.24 -0.51 4.01 3.39 2kn9A12 GLY 51 HA3 -0.04 0.15 0.81 -0.51 4.01 4.42 2kn9A12 THR 52 H 0.00 0.49 -0.01 -0.55 8.28 8.22 2kn9A12 THR 52 HA 0.03 -0.00 0.56 -0.75 4.39 4.22 2kn9A12 THR 52 HB 0.05 -0.03 0.05 -0.04 4.32 4.36 2kn9A12 THR 52 HG23 -0.09 0.02 -0.13 -0.04 1.22 0.98 2kn9A12 ARG 53 H 0.05 0.12 0.21 -0.55 8.46 8.30 2kn9A12 ARG 53 HA 0.23 0.14 0.56 -0.75 4.34 4.51 2kn9A12 ARG 53 HB2 0.07 -0.01 0.15 -0.04 1.90 2.07 2kn9A12 ARG 53 HB3 0.15 -0.12 0.14 -0.04 1.80 1.93 2kn9A12 ARG 53 HG2 0.15 0.18 0.03 -0.04 1.67 1.99 2kn9A12 ARG 53 HG3 0.10 0.04 0.06 -0.04 1.67 1.83 2kn9A12 ARG 53 HD2 0.25 -0.05 0.05 -0.04 3.22 3.43 2kn9A12 ARG 53 HD3 0.17 0.07 0.01 -0.04 3.22 3.44 2kn9A12 TRP 54 H 0.33 0.17 0.16 -0.55 7.97 8.08 2kn9A12 TRP 54 HA -0.36 0.14 0.37 -0.75 4.62 4.01 2kn9A12 TRP 54 HB2 -0.68 -0.02 0.10 -0.04 3.23 2.60 2kn9A12 TRP 54 HB3 -0.14 0.00 0.01 -0.04 3.23 3.05 2kn9A12 TRP 54 HD1 -0.11 -0.01 -0.11 -0.04 7.22 6.95 2kn9A12 TRP 54 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 2kn9A12 TRP 54 HE3 -0.83 -0.02 -0.06 -0.04 7.59 6.64 2kn9A12 TRP 54 HZ2 -0.10 -0.03 0.02 -0.04 7.44 7.29 2kn9A12 TRP 54 HZ3 -0.75 -0.01 -0.07 -0.04 7.13 6.26 2kn9A12 TRP 54 HH2 -1.27 -0.01 -0.12 -0.04 7.19 5.75 2kn9A12 ASP 55 H 0.11 -0.04 -0.31 -0.55 8.40 7.61 2kn9A12 ASP 55 HA -0.05 0.15 0.45 -0.75 4.63 4.43 2kn9A12 ASP 55 HB2 0.03 -0.06 -0.00 -0.04 2.71 2.64 2kn9A12 ASP 55 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 2kn9A12 ASP 56 H -0.06 0.03 -0.34 -0.55 8.40 7.49 2kn9A12 ASP 56 HA -0.09 0.07 0.39 -0.75 4.63 4.25 2kn9A12 ASP 56 HB2 -0.08 0.08 0.08 -0.04 2.71 2.75 2kn9A12 ASP 56 HB3 -0.08 0.02 0.02 -0.04 2.70 2.62 2kn9A12 ILE 57 H -0.32 0.18 -0.36 -0.55 8.25 7.20 2kn9A12 ILE 57 HA -0.46 0.04 0.42 -0.75 4.18 3.43 2kn9A12 ILE 57 HB -1.04 0.11 0.05 -0.04 1.89 0.97 2kn9A12 ILE 57 HG12 -0.73 -0.03 -0.10 -0.04 1.49 0.59 2kn9A12 ILE 57 HG13 -0.42 0.17 -0.13 -0.04 1.21 0.78 2kn9A12 ILE 57 HG23 -1.31 0.02 -0.16 -0.04 0.93 -0.57 2kn9A12 ILE 57 HD13 -1.04 -0.03 -0.14 -0.04 0.88 -0.38 2kn9A12 PRO 58 HA -0.13 0.06 0.34 -0.51 4.44 4.20 2kn9A12 PRO 58 HB2 -0.00 -0.14 -0.05 -0.04 2.28 2.05 2kn9A12 PRO 58 HB3 -0.05 0.07 0.11 -0.04 2.02 2.11 2kn9A12 PRO 58 HG2 0.01 -0.03 0.05 -0.04 2.03 2.02 2kn9A12 PRO 58 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 2kn9A12 PRO 58 HD2 -0.44 0.03 0.19 -0.04 3.68 3.42 2kn9A12 PRO 58 HD3 -0.20 0.24 0.22 -0.04 3.65 3.88 2kn9A12 ASP 59 H -0.08 0.15 0.19 -0.55 8.40 8.11 2kn9A12 ASP 59 HA -0.12 0.16 0.40 -0.75 4.63 4.31 2kn9A12 ASP 59 HB2 -0.06 0.06 0.16 -0.04 2.71 2.83 2kn9A12 ASP 59 HB3 -0.03 -0.03 0.10 -0.04 2.70 2.69 2kn9A12 ASP 60 H -0.01 0.01 -0.34 -0.55 8.40 7.51 2kn9A12 ASP 60 HA 0.00 0.13 0.49 -0.75 4.63 4.50 2kn9A12 ASP 60 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.66 2kn9A12 ASP 60 HB3 0.01 0.01 -0.04 -0.04 2.70 2.65 2kn9A12 TRP 61 H 0.09 0.40 -0.62 -0.55 7.97 7.29 2kn9A12 TRP 61 HA -0.10 -0.00 0.39 -0.75 4.62 4.14 2kn9A12 TRP 61 HB2 -0.22 -0.06 0.03 -0.04 3.23 2.94 2kn9A12 TRP 61 HB3 -0.36 0.09 -0.01 -0.04 3.23 2.92 2kn9A12 TRP 61 HD1 -0.09 -0.01 -0.01 -0.04 7.22 7.07 2kn9A12 TRP 61 HE1 0.01 -0.06 -0.02 -0.04 10.20 10.10 2kn9A12 TRP 61 HE3 -0.59 0.01 -0.27 -0.04 7.59 6.70 2kn9A12 TRP 61 HZ2 -0.10 -0.07 -0.02 -0.04 7.44 7.21 2kn9A12 TRP 61 HZ3 -0.61 -0.04 -0.18 -0.04 7.13 6.25 2kn9A12 TRP 61 HH2 -0.13 -0.07 -0.09 -0.04 7.19 6.86 2kn9A12 SER 62 H -0.61 0.12 0.15 -0.55 8.46 7.58 2kn9A12 SER 62 HA -0.32 0.23 0.85 -0.75 4.49 4.49 2kn9A12 SER 62 HB2 -0.28 -0.11 -0.17 -0.04 3.95 3.35 2kn9A12 SER 62 HB3 -0.18 0.06 -0.13 -0.04 3.93 3.64 2kn9A12 CYS 63 H -0.25 0.92 0.13 -0.55 8.50 8.76 2kn9A12 CYS 63 HA -0.68 0.16 0.47 -0.75 4.58 3.77 2kn9A12 CYS 63 HB2 0.19 0.16 0.08 -0.04 2.97 3.36 2kn9A12 CYS 63 HB3 -0.20 -0.26 0.26 -0.04 2.97 2.73 2kn9A12 PRO 64 HA -0.22 0.14 0.26 -0.51 4.44 4.11 2kn9A12 PRO 64 HB2 -0.15 0.01 -0.04 -0.04 2.28 2.05 2kn9A12 PRO 64 HB3 0.16 0.07 0.07 -0.04 2.02 2.28 2kn9A12 PRO 64 HG2 -0.26 -0.01 0.05 -0.04 2.03 1.78 2kn9A12 PRO 64 HG3 0.09 0.12 0.09 -0.04 2.03 2.30 2kn9A12 PRO 64 HD2 -0.86 0.02 0.18 -0.04 3.68 2.98 2kn9A12 PRO 64 HD3 -0.92 0.30 0.30 -0.04 3.65 3.29 2kn9A12 ASP 65 H -0.69 -0.02 -0.57 -0.55 8.40 6.57 2kn9A12 ASP 65 HA -0.19 0.19 0.40 -0.75 4.63 4.28 2kn9A12 ASP 65 HB2 -0.70 0.01 0.01 -0.04 2.71 1.99 2kn9A12 ASP 65 HB3 -0.44 -0.10 0.00 -0.04 2.70 2.12 2kn9A12 CYS 66 H -0.25 0.17 -0.20 -0.55 8.50 7.66 2kn9A12 CYS 66 HA -0.10 0.23 0.74 -0.75 4.58 4.70 2kn9A12 CYS 66 HB2 -0.09 0.05 -0.04 -0.04 2.97 2.84 2kn9A12 CYS 66 HB3 -0.10 0.14 -0.21 -0.04 2.97 2.76 2kn9A12 GLY 67 H -0.22 0.31 0.26 -0.55 8.43 8.24 2kn9A12 GLY 67 HA2 -0.19 0.06 0.24 -0.51 4.01 3.60 2kn9A12 GLY 67 HA3 -0.12 0.22 0.83 -0.51 4.01 4.43 2kn9A12 ALA 68 H -0.15 -0.07 0.02 -0.55 8.40 7.65 2kn9A12 ALA 68 HA -0.06 0.11 0.47 -0.75 4.34 4.11 2kn9A12 ALA 68 HB3 -0.14 -0.00 0.09 -0.04 1.41 1.32 2kn9A12 ALA 69 H 0.02 0.07 0.17 -0.55 8.40 8.12 2kn9A12 ALA 69 HA 0.05 0.32 0.59 -0.75 4.34 4.55 2kn9A12 ALA 69 HB3 0.06 0.02 0.14 -0.04 1.41 1.58 2kn9A12 LYS 70 H 0.18 0.32 0.18 -0.55 8.42 8.56 2kn9A12 LYS 70 HA 0.77 0.09 0.40 -0.75 4.32 4.82 2kn9A12 LYS 70 HB2 0.23 -0.00 0.14 -0.04 1.87 2.20 2kn9A12 LYS 70 HB3 0.56 0.00 0.05 -0.04 1.79 2.36 2kn9A12 LYS 70 HG2 0.06 -0.04 0.01 -0.04 1.46 1.45 2kn9A12 LYS 70 HG3 0.06 0.18 0.10 -0.04 1.46 1.76 2kn9A12 LYS 70 HD2 -0.06 -0.02 0.06 -0.04 1.69 1.62 2kn9A12 LYS 70 HD3 -0.11 -0.08 -0.00 -0.04 1.68 1.45 2kn9A12 LYS 70 HE2 -1.26 -0.11 -0.09 -0.04 2.99 1.48 2kn9A12 LYS 70 HE3 -0.33 0.16 -0.08 -0.04 2.99 2.70 2kn9A12 SER 71 H 0.19 0.07 -0.21 -0.55 8.46 7.96 2kn9A12 SER 71 HA 0.17 0.17 0.45 -0.75 4.49 4.52 2kn9A12 SER 71 HB2 0.08 0.05 0.09 -0.04 3.95 4.12 2kn9A12 SER 71 HB3 0.10 0.03 0.09 -0.04 3.93 4.11 2kn9A12 ASP 72 H 0.21 0.36 -0.72 -0.55 8.40 7.70 2kn9A12 ASP 72 HA 0.01 0.20 0.79 -0.75 4.63 4.87 2kn9A12 ASP 72 HB2 -0.06 0.21 0.02 -0.04 2.71 2.84 2kn9A12 ASP 72 HB3 -0.15 -0.22 0.19 -0.04 2.70 2.48 2kn9A12 PHE 73 H 0.33 0.44 -0.30 -0.55 8.34 8.26 2kn9A12 PHE 73 HA 0.09 0.26 0.87 -0.75 4.62 5.08 2kn9A12 PHE 73 HB2 0.21 0.15 0.09 -0.04 3.15 3.56 2kn9A12 PHE 73 HB3 -0.05 -0.07 -0.15 -0.04 3.06 2.75 2kn9A12 PHE 73 HD2 0.28 0.05 -0.41 -0.04 7.28 7.16 2kn9A12 PHE 73 HE2 0.29 0.06 -0.13 -0.04 7.38 7.57 2kn9A12 PHE 73 HZ 0.16 -0.13 -0.04 -0.04 7.32 7.27 2kn9A12 GLU 74 H 0.14 0.52 0.25 -0.55 8.60 8.98 2kn9A12 GLU 74 HA 0.05 0.18 0.72 -0.75 4.29 4.49 2kn9A12 GLU 74 HB2 -0.01 0.00 0.04 -0.04 2.09 2.08 2kn9A12 GLU 74 HB3 0.02 0.07 -0.06 -0.04 1.99 1.98 2kn9A12 GLU 74 HG2 0.01 0.11 -0.01 -0.04 2.34 2.40 2kn9A12 GLU 74 HG3 -0.02 -0.10 -0.09 -0.04 2.34 2.09 2kn9A12 MET 75 H -0.07 0.18 0.11 -0.55 8.47 8.15 2kn9A12 MET 75 HA -0.73 0.10 0.59 -0.75 4.52 3.72 2kn9A12 MET 75 HB2 -0.18 0.01 0.04 -0.04 2.15 1.98 2kn9A12 MET 75 HB3 -0.16 0.02 0.16 -0.04 2.03 2.02 2kn9A12 MET 75 HG2 -0.36 -0.02 -0.29 -0.04 2.63 1.91 2kn9A12 MET 75 HG3 -1.00 -0.03 -0.11 -0.04 2.56 1.38 2kn9A12 MET 75 HE3 0.18 0.00 -0.02 -0.04 2.10 2.22 2kn9A12 VAL 76 H -0.36 0.80 0.38 -0.55 8.24 8.51 2kn9A12 VAL 76 HA -0.13 0.15 0.97 -0.75 4.13 4.37 2kn9A12 VAL 76 HB -0.11 -0.00 0.20 -0.04 2.12 2.17 2kn9A12 VAL 76 HG13 -0.07 0.02 -0.06 -0.04 0.97 0.83 2kn9A12 VAL 76 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.71 2kn9A12 GLU 77 H -0.12 0.20 0.07 -0.55 8.60 8.21 2kn9A12 GLU 77 HA -0.12 -0.05 0.66 -0.75 4.29 4.02 2kn9A12 GLU 77 HB2 -0.06 0.11 -0.05 -0.04 2.09 2.05 2kn9A12 GLU 77 HB3 -0.09 -0.01 0.04 -0.04 1.99 1.89 2kn9A12 GLU 77 HG2 -0.07 -0.04 0.12 -0.04 2.34 2.31 2kn9A12 GLU 77 HG3 -0.05 0.02 -0.06 -0.04 2.34 2.21 2kn9A12 VAL 78 H -0.06 0.35 0.37 -0.55 8.24 8.35 2kn9A12 VAL 78 HA -0.05 0.02 0.53 -0.75 4.13 3.88 2kn9A12 VAL 78 HB -0.01 0.12 0.26 -0.04 2.12 2.45 2kn9A12 VAL 78 HG13 -0.02 -0.06 0.06 -0.04 0.97 0.91 2kn9A12 VAL 78 HG23 -0.04 -0.01 0.08 -0.04 0.95 0.94 2kn9A12 ALA 79 H -0.03 0.17 0.25 -0.55 8.40 8.24 2kn9A12 ALA 79 HA -0.03 0.16 0.48 -0.75 4.34 4.20 2kn9A12 ALA 79 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2kn9A12 ARG 80 H -0.02 -0.07 -0.52 -0.55 8.46 7.30 2kn9A12 ARG 80 HA -0.01 -0.02 0.24 -0.75 4.34 3.80 2kn9A12 ARG 80 HB2 -0.01 0.12 -0.11 -0.04 1.90 1.86 2kn9A12 ARG 80 HB3 -0.01 -0.00 0.17 -0.04 1.80 1.92 2kn9A12 ARG 80 HG2 -0.00 0.21 0.07 -0.04 1.67 1.90 2kn9A12 ARG 80 HG3 -0.01 0.01 -0.19 -0.04 1.67 1.45 2kn9A12 ARG 80 HD2 0.00 -0.06 0.05 -0.04 3.22 3.16 2kn9A12 ARG 80 HD3 0.01 0.13 -0.11 -0.04 3.22 3.21 2kn9A12 SER 81 H -0.01 -0.04 -0.25 -0.55 8.46 7.60 2kn9A12 SER 81 HA -0.01 0.19 0.19 -0.75 4.49 4.11 2kn9A12 SER 81 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.91 2kn9A12 SER 81 HB3 -0.01 0.04 0.02 -0.04 3.93 3.95