============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 4 0.840 0.873 7.251 7.181 -99.200 -91.000 TYR 41 0.840 -0.866 -3.394 8.750 -99.200 -91.000 PHE 45 1.000 -2.623 3.547 7.194 -99.200 -91.000 TRP 92 1.040 2.634 1.001 -9.804 -99.200 -91.000 TRP6 92 1.020 0.944 2.303 -10.810 -99.200 -91.000 PHE 96 1.000 0.515 7.607 -2.543 -99.200 -91.000 HIS 105 0.900 -8.233 14.755 -6.492 -99.200 -91.000 HIS 106 0.900 -10.742 17.907 -13.607 -99.200 -91.000 HIS 107 0.900 -18.366 18.745 -6.746 -99.200 -91.000 HIS 108 0.900 -16.480 13.204 -11.728 -99.200 -91.000 HIS 109 0.900 -21.586 14.059 -6.008 -99.200 -91.000 HIS 110 0.900 -17.114 5.440 -7.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpoA9 MET 1 HA -0.01 -0.06 0.28 -0.75 4.52 3.98 2kpoA9 MET 1 HB2 -0.06 -0.04 -0.10 -0.04 2.15 1.91 2kpoA9 MET 1 HB3 -0.04 0.03 0.07 -0.04 2.03 2.05 2kpoA9 MET 1 HG2 -0.02 0.12 -0.33 -0.04 2.63 2.37 2kpoA9 MET 1 HG3 -0.04 -0.17 -0.17 -0.04 2.56 2.13 2kpoA9 MET 1 HE3 0.03 -0.01 -0.39 -0.04 2.10 1.69 2kpoA9 LEU 2 H 0.02 0.54 0.31 -0.55 8.37 8.69 2kpoA9 LEU 2 HA -0.05 0.05 0.61 -0.75 4.35 4.20 2kpoA9 LEU 2 HB2 0.32 -0.07 0.04 -0.04 1.64 1.89 2kpoA9 LEU 2 HB3 0.14 0.01 0.17 -0.04 1.64 1.91 2kpoA9 LEU 2 HG 0.07 0.02 0.03 -0.04 1.64 1.72 2kpoA9 LEU 2 HD13 0.06 -0.01 0.08 -0.04 0.93 1.01 2kpoA9 LEU 2 HD23 0.18 -0.02 0.02 -0.04 0.89 1.03 2kpoA9 LEU 3 H -0.23 0.22 0.28 -0.55 8.37 8.10 2kpoA9 LEU 3 HA 0.07 0.27 1.11 -0.75 4.35 5.05 2kpoA9 LEU 3 HB2 0.08 -0.05 -0.00 -0.04 1.64 1.63 2kpoA9 LEU 3 HB3 -0.10 0.06 0.17 -0.04 1.64 1.73 2kpoA9 LEU 3 HG -0.11 0.19 -0.44 -0.04 1.64 1.24 2kpoA9 LEU 3 HD13 -0.26 -0.02 -0.04 -0.04 0.93 0.57 2kpoA9 LEU 3 HD23 -0.27 -0.02 -0.08 -0.04 0.89 0.49 2kpoA9 TYR 4 H 0.14 0.64 0.39 -0.55 8.29 8.91 2kpoA9 TYR 4 HA -0.01 0.17 1.04 -0.75 4.56 5.00 2kpoA9 TYR 4 HB2 -0.21 0.01 0.07 -0.04 3.06 2.89 2kpoA9 TYR 4 HB3 -0.64 -0.03 -0.02 -0.04 2.98 2.25 2kpoA9 TYR 4 HD2 -0.05 0.05 -0.12 -0.04 7.15 6.98 2kpoA9 TYR 4 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 2kpoA9 VAL 5 H 0.11 0.73 0.35 -0.55 8.24 8.88 2kpoA9 VAL 5 HA -0.11 0.19 1.08 -0.75 4.13 4.53 2kpoA9 VAL 5 HB 0.02 -0.08 -0.05 -0.04 2.12 1.97 2kpoA9 VAL 5 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2kpoA9 VAL 5 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.63 2kpoA9 LEU 6 H -0.05 0.80 0.33 -0.55 8.37 8.91 2kpoA9 LEU 6 HA 0.07 0.28 1.03 -0.75 4.35 4.97 2kpoA9 LEU 6 HB2 0.14 -0.06 -0.02 -0.04 1.64 1.66 2kpoA9 LEU 6 HB3 0.06 -0.03 0.05 -0.04 1.64 1.67 2kpoA9 LEU 6 HG 0.18 -0.01 -0.35 -0.04 1.64 1.42 2kpoA9 LEU 6 HD13 0.33 -0.01 -0.15 -0.04 0.93 1.06 2kpoA9 LEU 6 HD23 0.27 0.03 -0.07 -0.04 0.89 1.09 2kpoA9 ILE 7 H 0.05 0.50 0.34 -0.55 8.25 8.59 2kpoA9 ILE 7 HA -0.00 0.20 1.12 -0.75 4.18 4.75 2kpoA9 ILE 7 HB 0.01 0.05 -0.12 -0.04 1.89 1.79 2kpoA9 ILE 7 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 2kpoA9 ILE 7 HG13 0.02 -0.07 -0.38 -0.04 1.21 0.74 2kpoA9 ILE 7 HG23 0.03 0.04 -0.01 -0.04 0.93 0.95 2kpoA9 ILE 7 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 2kpoA9 ILE 8 H -0.00 0.83 0.32 -0.55 8.25 8.85 2kpoA9 ILE 8 HA 0.02 0.32 1.01 -0.75 4.18 4.79 2kpoA9 ILE 8 HB -0.01 -0.06 0.30 -0.04 1.89 2.08 2kpoA9 ILE 8 HG12 0.01 0.03 -0.26 -0.04 1.49 1.23 2kpoA9 ILE 8 HG13 0.02 0.02 -0.16 -0.04 1.21 1.05 2kpoA9 ILE 8 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2kpoA9 ILE 8 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.70 2kpoA9 SER 9 H 0.02 0.45 0.16 -0.55 8.46 8.53 2kpoA9 SER 9 HA 0.01 0.04 0.61 -0.75 4.49 4.39 2kpoA9 SER 9 HB2 0.01 0.05 -0.18 -0.04 3.95 3.80 2kpoA9 SER 9 HB3 0.01 0.15 -0.24 -0.04 3.93 3.80 2kpoA9 ASN 10 H 0.01 0.11 0.18 -0.55 8.53 8.28 2kpoA9 ASN 10 HA 0.01 0.28 0.87 -0.75 4.76 5.17 2kpoA9 ASN 10 HB2 0.01 0.06 0.15 -0.04 2.88 3.05 2kpoA9 ASN 10 HB3 0.01 -0.01 0.07 -0.04 2.79 2.81 2kpoA9 ASN 10 HD21 0.00 0.02 -0.03 -0.04 7.03 6.99 2kpoA9 ASN 10 HD22 0.00 0.03 0.05 -0.04 7.74 7.79 2kpoA9 ASP 11 H 0.01 0.01 0.01 -0.55 8.40 7.89 2kpoA9 ASP 11 HA 0.01 0.24 0.85 -0.75 4.63 4.98 2kpoA9 ASP 11 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 2kpoA9 ASP 11 HB3 0.01 -0.01 0.18 -0.04 2.70 2.84 2kpoA9 LYS 12 H 0.01 0.35 0.15 -0.55 8.42 8.39 2kpoA9 LYS 12 HA 0.01 0.08 0.37 -0.75 4.32 4.04 2kpoA9 LYS 12 HB2 0.01 0.06 0.04 -0.04 1.87 1.94 2kpoA9 LYS 12 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 2kpoA9 LYS 12 HG2 0.01 0.08 0.03 -0.04 1.46 1.53 2kpoA9 LYS 12 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 2kpoA9 LYS 12 HD2 0.02 -0.09 -0.12 -0.04 1.69 1.45 2kpoA9 LYS 12 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2kpoA9 LYS 12 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 2kpoA9 LYS 12 HE3 0.02 0.02 -0.05 -0.04 2.99 2.93 2kpoA9 LYS 13 H 0.01 0.09 -0.22 -0.55 8.42 7.74 2kpoA9 LYS 13 HA 0.01 0.14 0.46 -0.75 4.32 4.18 2kpoA9 LYS 13 HB2 0.01 0.08 0.02 -0.04 1.87 1.94 2kpoA9 LYS 13 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 2kpoA9 LYS 13 HG2 0.01 0.07 0.03 -0.04 1.46 1.53 2kpoA9 LYS 13 HG3 0.01 -0.09 0.07 -0.04 1.46 1.41 2kpoA9 LYS 13 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 2kpoA9 LYS 13 HD3 0.01 0.06 0.01 -0.04 1.68 1.72 2kpoA9 LYS 13 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2kpoA9 LYS 13 HE3 0.01 -0.07 -0.18 -0.04 2.99 2.71 2kpoA9 LEU 14 H 0.02 0.09 -0.31 -0.55 8.37 7.62 2kpoA9 LEU 14 HA 0.02 0.05 0.49 -0.75 4.35 4.16 2kpoA9 LEU 14 HB2 0.02 0.10 0.06 -0.04 1.64 1.78 2kpoA9 LEU 14 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 2kpoA9 LEU 14 HG 0.04 -0.09 -0.15 -0.04 1.64 1.40 2kpoA9 LEU 14 HD13 0.03 0.00 -0.26 -0.04 0.93 0.66 2kpoA9 LEU 14 HD23 0.03 0.01 -0.33 -0.04 0.89 0.56 2kpoA9 ILE 15 H 0.02 0.48 -0.08 -0.55 8.25 8.12 2kpoA9 ILE 15 HA 0.02 0.04 0.25 -0.75 4.18 3.74 2kpoA9 ILE 15 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 2kpoA9 ILE 15 HG12 0.02 0.14 -0.18 -0.04 1.49 1.43 2kpoA9 ILE 15 HG13 0.02 -0.02 -0.16 -0.04 1.21 1.00 2kpoA9 ILE 15 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 2kpoA9 ILE 15 HD13 0.02 0.03 -0.28 -0.04 0.88 0.61 2kpoA9 GLU 16 H 0.02 0.63 -0.10 -0.55 8.60 8.60 2kpoA9 GLU 16 HA 0.02 0.05 0.38 -0.75 4.29 3.98 2kpoA9 GLU 16 HB2 0.01 0.00 0.00 -0.04 2.09 2.07 2kpoA9 GLU 16 HB3 0.01 0.04 0.14 -0.04 1.99 2.15 2kpoA9 GLU 16 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2kpoA9 GLU 16 HG3 0.01 0.15 0.11 -0.04 2.34 2.57 2kpoA9 GLU 17 H 0.02 0.32 -0.22 -0.55 8.60 8.17 2kpoA9 GLU 17 HA 0.02 0.03 0.31 -0.75 4.29 3.89 2kpoA9 GLU 17 HB2 0.02 -0.01 -0.03 -0.04 2.09 2.03 2kpoA9 GLU 17 HB3 0.02 0.08 0.11 -0.04 1.99 2.16 2kpoA9 GLU 17 HG2 0.02 -0.06 0.02 -0.04 2.34 2.27 2kpoA9 GLU 17 HG3 0.02 0.05 0.09 -0.04 2.34 2.45 2kpoA9 ALA 18 H 0.03 0.33 -0.46 -0.55 8.40 7.75 2kpoA9 ALA 18 HA 0.04 0.03 0.41 -0.75 4.34 4.07 2kpoA9 ALA 18 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 2kpoA9 ARG 19 H 0.02 0.45 -0.12 -0.55 8.46 8.26 2kpoA9 ARG 19 HA 0.02 0.03 0.38 -0.75 4.34 4.02 2kpoA9 ARG 19 HB2 0.02 -0.01 0.05 -0.04 1.90 1.91 2kpoA9 ARG 19 HB3 0.02 0.07 0.15 -0.04 1.80 2.00 2kpoA9 ARG 19 HG2 0.02 0.25 0.01 -0.04 1.67 1.90 2kpoA9 ARG 19 HG3 0.02 -0.05 -0.06 -0.04 1.67 1.54 2kpoA9 ARG 19 HD2 0.02 -0.08 -0.09 -0.04 3.22 3.02 2kpoA9 ARG 19 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 2kpoA9 LYS 20 H 0.02 0.56 -0.06 -0.55 8.42 8.38 2kpoA9 LYS 20 HA 0.01 0.03 0.44 -0.75 4.32 4.05 2kpoA9 LYS 20 HB2 0.01 0.01 -0.04 -0.04 1.87 1.81 2kpoA9 LYS 20 HB3 0.02 0.07 0.13 -0.04 1.79 1.97 2kpoA9 LYS 20 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 2kpoA9 LYS 20 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 2kpoA9 LYS 20 HD2 0.01 0.04 -0.34 -0.04 1.69 1.36 2kpoA9 LYS 20 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2kpoA9 LYS 20 HE2 0.01 -0.08 -0.12 -0.04 2.99 2.76 2kpoA9 LYS 20 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2kpoA9 MET 21 H 0.02 0.42 -0.19 -0.55 8.47 8.17 2kpoA9 MET 21 HA 0.02 0.01 0.34 -0.75 4.52 4.14 2kpoA9 MET 21 HB2 0.04 0.02 -0.04 -0.04 2.15 2.12 2kpoA9 MET 21 HB3 0.04 0.11 0.13 -0.04 2.03 2.27 2kpoA9 MET 21 HG2 0.03 -0.11 0.09 -0.04 2.63 2.61 2kpoA9 MET 21 HG3 0.02 0.07 0.10 -0.04 2.56 2.71 2kpoA9 MET 21 HE3 0.02 0.06 -0.02 -0.04 2.10 2.13 2kpoA9 ALA 22 H 0.03 0.45 -0.27 -0.55 8.40 8.07 2kpoA9 ALA 22 HA 0.04 0.00 0.34 -0.75 4.34 3.96 2kpoA9 ALA 22 HB3 0.03 0.05 0.04 -0.04 1.41 1.48 2kpoA9 GLU 23 H 0.02 0.53 -0.08 -0.55 8.60 8.52 2kpoA9 GLU 23 HA 0.00 0.05 0.45 -0.75 4.29 4.04 2kpoA9 GLU 23 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 2kpoA9 GLU 23 HB3 0.01 0.10 0.19 -0.04 1.99 2.25 2kpoA9 GLU 23 HG2 0.01 0.40 0.18 -0.04 2.34 2.89 2kpoA9 GLU 23 HG3 0.01 -0.05 0.08 -0.04 2.34 2.33 2kpoA9 LYS 24 H 0.01 0.47 -0.12 -0.55 8.42 8.22 2kpoA9 LYS 24 HA 0.00 0.04 0.41 -0.75 4.32 4.01 2kpoA9 LYS 24 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 2kpoA9 LYS 24 HB3 0.01 0.05 0.10 -0.04 1.79 1.91 2kpoA9 LYS 24 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2kpoA9 LYS 24 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.33 2kpoA9 LYS 24 HD2 0.01 0.37 0.08 -0.04 1.69 2.11 2kpoA9 LYS 24 HD3 0.01 -0.11 -0.12 -0.04 1.68 1.42 2kpoA9 LYS 24 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2kpoA9 LYS 24 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 2kpoA9 ALA 25 H 0.01 0.44 -0.30 -0.55 8.40 8.00 2kpoA9 ALA 25 HA 0.00 0.10 0.72 -0.75 4.34 4.41 2kpoA9 ALA 25 HB3 0.03 -0.04 0.05 -0.04 1.41 1.41 2kpoA9 ASN 26 H -0.00 0.25 -0.46 -0.55 8.53 7.77 2kpoA9 ASN 26 HA -0.02 0.03 0.31 -0.75 4.76 4.32 2kpoA9 ASN 26 HB2 -0.03 0.18 0.18 -0.04 2.88 3.16 2kpoA9 ASN 26 HB3 -0.02 -0.04 -0.15 -0.04 2.79 2.54 2kpoA9 ASN 26 HD21 -0.04 -0.06 0.07 -0.04 7.03 6.96 2kpoA9 ASN 26 HD22 -0.04 0.05 0.08 -0.04 7.74 7.79 2kpoA9 LEU 27 H -0.01 0.64 -0.02 -0.55 8.37 8.44 2kpoA9 LEU 27 HA -0.10 0.28 0.94 -0.75 4.35 4.71 2kpoA9 LEU 27 HB2 0.03 -0.05 -0.12 -0.04 1.64 1.46 2kpoA9 LEU 27 HB3 0.04 -0.14 -0.03 -0.04 1.64 1.47 2kpoA9 LEU 27 HG 0.03 0.09 -0.33 -0.04 1.64 1.40 2kpoA9 LEU 27 HD13 0.23 -0.05 -0.12 -0.04 0.93 0.95 2kpoA9 LEU 27 HD23 -0.01 0.05 -0.16 -0.04 0.89 0.73 2kpoA9 GLU 28 H -0.19 0.37 0.25 -0.55 8.60 8.49 2kpoA9 GLU 28 HA 0.03 0.12 0.84 -0.75 4.29 4.53 2kpoA9 GLU 28 HB2 0.22 -0.03 -0.02 -0.04 2.09 2.22 2kpoA9 GLU 28 HB3 0.08 0.02 0.19 -0.04 1.99 2.24 2kpoA9 GLU 28 HG2 0.05 -0.00 -0.02 -0.04 2.34 2.32 2kpoA9 GLU 28 HG3 0.14 -0.02 -0.01 -0.04 2.34 2.42 2kpoA9 LEU 29 H 0.04 0.21 0.15 -0.55 8.37 8.22 2kpoA9 LEU 29 HA 0.06 0.31 0.98 -0.75 4.35 4.95 2kpoA9 LEU 29 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 2kpoA9 LEU 29 HB3 0.03 0.03 -0.12 -0.04 1.64 1.55 2kpoA9 LEU 29 HG 0.02 0.05 -0.22 -0.04 1.64 1.45 2kpoA9 LEU 29 HD13 0.02 -0.02 -0.33 -0.04 0.93 0.57 2kpoA9 LEU 29 HD23 0.02 -0.04 -0.45 -0.04 0.89 0.38 2kpoA9 ARG 30 H 0.03 0.75 0.40 -0.55 8.46 9.10 2kpoA9 ARG 30 HA -0.08 0.16 0.92 -0.75 4.34 4.59 2kpoA9 ARG 30 HB2 -0.68 -0.02 -0.01 -0.04 1.90 1.15 2kpoA9 ARG 30 HB3 -0.27 -0.01 0.07 -0.04 1.80 1.55 2kpoA9 ARG 30 HG2 -0.36 0.01 -0.07 -0.04 1.67 1.20 2kpoA9 ARG 30 HG3 -0.01 0.02 -0.28 -0.04 1.67 1.36 2kpoA9 ARG 30 HD2 -0.28 -0.05 0.00 -0.04 3.22 2.85 2kpoA9 ARG 30 HD3 -0.13 0.02 -0.08 -0.04 3.22 2.99 2kpoA9 THR 31 H -0.02 0.19 0.12 -0.55 8.28 8.01 2kpoA9 THR 31 HA 0.06 0.10 0.77 -0.75 4.39 4.56 2kpoA9 THR 31 HB 0.05 0.04 -0.02 -0.04 4.32 4.34 2kpoA9 THR 31 HG23 0.02 0.01 -0.05 -0.04 1.22 1.15 2kpoA9 VAL 32 H 0.11 0.58 0.35 -0.55 8.24 8.73 2kpoA9 VAL 32 HA 0.24 -0.00 0.58 -0.75 4.13 4.20 2kpoA9 VAL 32 HB 0.07 0.07 -0.04 -0.04 2.12 2.18 2kpoA9 VAL 32 HG13 -0.01 -0.05 -0.18 -0.04 0.97 0.68 2kpoA9 VAL 32 HG23 0.23 0.02 -0.13 -0.04 0.95 1.03 2kpoA9 LYS 33 H 0.01 0.04 0.24 -0.55 8.42 8.16 2kpoA9 LYS 33 HA 0.02 0.22 0.71 -0.75 4.32 4.51 2kpoA9 LYS 33 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 2kpoA9 LYS 33 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.76 2kpoA9 LYS 33 HG2 0.08 0.08 0.09 -0.04 1.46 1.67 2kpoA9 LYS 33 HG3 0.05 0.03 -0.17 -0.04 1.46 1.33 2kpoA9 LYS 33 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 2kpoA9 LYS 33 HD3 0.03 -0.05 0.03 -0.04 1.68 1.66 2kpoA9 LYS 33 HE2 0.06 -0.01 0.02 -0.04 2.99 3.02 2kpoA9 LYS 33 HE3 0.13 0.03 0.06 -0.04 2.99 3.17 2kpoA9 THR 34 H -0.06 -0.01 0.21 -0.55 8.28 7.86 2kpoA9 THR 34 HA -0.03 0.29 0.81 -0.75 4.39 4.71 2kpoA9 THR 34 HB -0.04 -0.01 0.18 -0.04 4.32 4.40 2kpoA9 THR 34 HG23 -0.03 0.06 -0.16 -0.04 1.22 1.05 2kpoA9 GLU 35 H -0.04 0.25 0.14 -0.55 8.60 8.41 2kpoA9 GLU 35 HA -0.04 0.11 0.45 -0.75 4.29 4.05 2kpoA9 GLU 35 HB2 -0.03 0.01 0.08 -0.04 2.09 2.10 2kpoA9 GLU 35 HB3 -0.03 0.03 0.11 -0.04 1.99 2.06 2kpoA9 GLU 35 HG2 -0.04 0.03 -0.10 -0.04 2.34 2.20 2kpoA9 GLU 35 HG3 -0.03 0.05 -0.02 -0.04 2.34 2.31 2kpoA9 ASP 36 H -0.06 0.03 -0.22 -0.55 8.40 7.60 2kpoA9 ASP 36 HA -0.08 0.18 0.49 -0.75 4.63 4.47 2kpoA9 ASP 36 HB2 -0.08 -0.09 0.06 -0.04 2.71 2.56 2kpoA9 ASP 36 HB3 -0.06 0.06 0.06 -0.04 2.70 2.72 2kpoA9 GLU 37 H -0.15 -0.02 -0.17 -0.55 8.60 7.71 2kpoA9 GLU 37 HA -0.51 0.12 0.31 -0.75 4.29 3.46 2kpoA9 GLU 37 HB2 -0.60 0.16 0.08 -0.04 2.09 1.69 2kpoA9 GLU 37 HB3 -0.20 -0.06 0.24 -0.04 1.99 1.92 2kpoA9 GLU 37 HG2 -0.06 -0.04 0.19 -0.04 2.34 2.39 2kpoA9 GLU 37 HG3 -0.12 -0.06 0.14 -0.04 2.34 2.26 2kpoA9 LEU 38 H -0.17 0.38 -0.19 -0.55 8.37 7.84 2kpoA9 LEU 38 HA -0.03 0.04 0.29 -0.75 4.35 3.89 2kpoA9 LEU 38 HB2 -0.05 0.08 0.04 -0.04 1.64 1.66 2kpoA9 LEU 38 HB3 -0.04 -0.01 0.03 -0.04 1.64 1.58 2kpoA9 LEU 38 HG -0.00 -0.04 -0.06 -0.04 1.64 1.50 2kpoA9 LEU 38 HD13 0.02 0.02 -0.18 -0.04 0.93 0.75 2kpoA9 LEU 38 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 2kpoA9 LYS 39 H -0.10 0.29 -0.23 -0.55 8.42 7.83 2kpoA9 LYS 39 HA -0.03 0.07 0.35 -0.75 4.32 3.95 2kpoA9 LYS 39 HB2 -0.08 0.08 0.17 -0.04 1.87 2.00 2kpoA9 LYS 39 HB3 -0.05 0.01 0.12 -0.04 1.79 1.83 2kpoA9 LYS 39 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.41 2kpoA9 LYS 39 HG3 -0.05 -0.00 -0.25 -0.04 1.46 1.12 2kpoA9 LYS 39 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 2kpoA9 LYS 39 HD3 -0.03 0.03 -0.05 -0.04 1.68 1.60 2kpoA9 LYS 39 HE2 -0.06 -0.01 0.04 -0.04 2.99 2.92 2kpoA9 LYS 39 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2kpoA9 LYS 40 H -0.18 0.60 -0.13 -0.55 8.42 8.15 2kpoA9 LYS 40 HA -0.09 0.03 0.29 -0.75 4.32 3.79 2kpoA9 LYS 40 HB2 -0.33 0.02 0.11 -0.04 1.87 1.62 2kpoA9 LYS 40 HB3 -0.15 0.00 0.04 -0.04 1.79 1.65 2kpoA9 LYS 40 HG2 -0.07 0.01 0.01 -0.04 1.46 1.37 2kpoA9 LYS 40 HG3 -0.06 0.01 -0.17 -0.04 1.46 1.20 2kpoA9 LYS 40 HD2 -0.08 -0.01 -0.05 -0.04 1.69 1.51 2kpoA9 LYS 40 HD3 -0.04 0.02 -0.05 -0.04 1.68 1.57 2kpoA9 LYS 40 HE2 -0.09 0.02 -0.05 -0.04 2.99 2.83 2kpoA9 LYS 40 HE3 -0.23 -0.03 -0.12 -0.04 2.99 2.56 2kpoA9 TYR 41 H -0.29 0.64 -0.17 -0.55 8.29 7.92 2kpoA9 TYR 41 HA -0.35 0.03 0.50 -0.75 4.56 3.99 2kpoA9 TYR 41 HB2 -0.27 -0.02 -0.05 -0.04 3.06 2.68 2kpoA9 TYR 41 HB3 -0.06 0.10 0.06 -0.04 2.98 3.04 2kpoA9 TYR 41 HD2 -0.07 -0.01 -0.15 -0.04 7.15 6.87 2kpoA9 TYR 41 HE2 -0.03 -0.01 -0.27 -0.04 6.85 6.50 2kpoA9 LEU 42 H 0.01 0.47 -0.17 -0.55 8.37 8.13 2kpoA9 LEU 42 HA 0.30 0.01 0.37 -0.75 4.35 4.28 2kpoA9 LEU 42 HB2 0.09 0.03 -0.09 -0.04 1.64 1.63 2kpoA9 LEU 42 HB3 0.03 0.14 0.10 -0.04 1.64 1.87 2kpoA9 LEU 42 HG 0.12 0.19 -0.00 -0.04 1.64 1.91 2kpoA9 LEU 42 HD13 0.05 -0.02 -0.22 -0.04 0.93 0.69 2kpoA9 LEU 42 HD23 0.27 -0.02 -0.14 -0.04 0.89 0.97 2kpoA9 GLU 43 H -0.06 0.51 -0.23 -0.55 8.60 8.27 2kpoA9 GLU 43 HA -0.02 0.08 0.45 -0.75 4.29 4.04 2kpoA9 GLU 43 HB2 -0.04 -0.04 0.00 -0.04 2.09 1.98 2kpoA9 GLU 43 HB3 -0.06 0.13 0.11 -0.04 1.99 2.13 2kpoA9 GLU 43 HG2 -0.04 0.26 -0.05 -0.04 2.34 2.48 2kpoA9 GLU 43 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 2kpoA9 GLU 44 H -0.18 0.38 -0.23 -0.55 8.60 8.02 2kpoA9 GLU 44 HA -0.11 0.02 0.49 -0.75 4.29 3.94 2kpoA9 GLU 44 HB2 -0.59 0.26 0.19 -0.04 2.09 1.90 2kpoA9 GLU 44 HB3 -0.20 -0.03 0.14 -0.04 1.99 1.86 2kpoA9 GLU 44 HG2 -0.23 0.00 -0.23 -0.04 2.34 1.85 2kpoA9 GLU 44 HG3 -0.31 -0.03 -0.04 -0.04 2.34 1.91 2kpoA9 PHE 45 H -0.39 0.42 -0.26 -0.55 8.34 7.56 2kpoA9 PHE 45 HA -0.14 -0.01 0.30 -0.75 4.62 4.02 2kpoA9 PHE 45 HB2 -0.05 -0.03 -0.07 -0.04 3.15 2.96 2kpoA9 PHE 45 HB3 -0.03 0.15 0.04 -0.04 3.06 3.18 2kpoA9 PHE 45 HD2 -0.24 -0.03 -0.16 -0.04 7.28 6.82 2kpoA9 PHE 45 HE2 -0.38 -0.05 -0.19 -0.04 7.38 6.73 2kpoA9 PHE 45 HZ -0.11 -0.04 -0.14 -0.04 7.32 7.00 2kpoA9 ARG 46 H 0.04 0.35 -0.46 -0.55 8.46 7.84 2kpoA9 ARG 46 HA 0.06 0.06 0.42 -0.75 4.34 4.13 2kpoA9 ARG 46 HB2 0.02 -0.04 0.05 -0.04 1.90 1.88 2kpoA9 ARG 46 HB3 0.01 0.20 0.12 -0.04 1.80 2.10 2kpoA9 ARG 46 HG2 0.02 -0.09 0.03 -0.04 1.67 1.58 2kpoA9 ARG 46 HG3 0.03 0.22 0.07 -0.04 1.67 1.96 2kpoA9 ARG 46 HD2 0.04 0.01 -0.07 -0.04 3.22 3.16 2kpoA9 ARG 46 HD3 0.06 -0.05 -0.03 -0.04 3.22 3.16 2kpoA9 LYS 47 H 0.02 0.36 -0.37 -0.55 8.42 7.87 2kpoA9 LYS 47 HA 0.02 0.02 0.45 -0.75 4.32 4.06 2kpoA9 LYS 47 HB2 0.02 -0.07 0.03 -0.04 1.87 1.81 2kpoA9 LYS 47 HB3 0.01 0.20 0.14 -0.04 1.79 2.10 2kpoA9 LYS 47 HG2 -0.01 0.06 0.10 -0.04 1.46 1.57 2kpoA9 LYS 47 HG3 0.00 -0.07 0.06 -0.04 1.46 1.41 2kpoA9 LYS 47 HD2 -0.04 0.10 0.15 -0.04 1.69 1.86 2kpoA9 LYS 47 HD3 -0.02 -0.08 0.04 -0.04 1.68 1.58 2kpoA9 LYS 47 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 2kpoA9 LYS 47 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2kpoA9 GLU 48 H 0.06 0.29 -0.33 -0.55 8.60 8.08 2kpoA9 GLU 48 HA 0.06 0.13 0.73 -0.75 4.29 4.45 2kpoA9 GLU 48 HB2 0.11 -0.06 0.16 -0.04 2.09 2.26 2kpoA9 GLU 48 HB3 0.10 0.07 0.08 -0.04 1.99 2.19 2kpoA9 GLU 48 HG2 0.11 -0.02 -0.02 -0.04 2.34 2.38 2kpoA9 GLU 48 HG3 0.06 0.01 -0.08 -0.04 2.34 2.28 2kpoA9 SER 49 H 0.05 0.41 -0.62 -0.55 8.46 7.76 2kpoA9 SER 49 HA 0.06 0.03 0.32 -0.75 4.49 4.14 2kpoA9 SER 49 HB2 0.04 0.07 0.18 -0.04 3.95 4.20 2kpoA9 SER 49 HB3 0.06 -0.04 0.17 -0.04 3.93 4.08 2kpoA9 GLN 50 H 0.05 0.27 -0.94 -0.55 8.47 7.30 2kpoA9 GLN 50 HA 0.03 0.19 0.89 -0.75 4.36 4.72 2kpoA9 GLN 50 HB2 0.03 -0.01 0.02 -0.04 2.15 2.15 2kpoA9 GLN 50 HB3 0.04 -0.05 0.09 -0.04 2.02 2.05 2kpoA9 GLN 50 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.35 2kpoA9 GLN 50 HG3 0.03 0.02 -0.18 -0.04 2.39 2.22 2kpoA9 GLN 50 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.90 2kpoA9 GLN 50 HE22 0.03 0.06 -0.43 -0.04 7.69 7.30 2kpoA9 ASN 51 H 0.05 0.16 0.10 -0.55 8.53 8.28 2kpoA9 ASN 51 HA 0.03 0.23 0.82 -0.75 4.76 5.09 2kpoA9 ASN 51 HB2 0.02 0.04 0.19 -0.04 2.88 3.09 2kpoA9 ASN 51 HB3 0.03 -0.05 0.23 -0.04 2.79 2.96 2kpoA9 ASN 51 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 2kpoA9 ASN 51 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.71 2kpoA9 ILE 52 H 0.05 0.19 -0.07 -0.55 8.25 7.88 2kpoA9 ILE 52 HA 0.08 0.42 1.09 -0.75 4.18 5.01 2kpoA9 ILE 52 HB 0.10 0.08 -0.03 -0.04 1.89 2.00 2kpoA9 ILE 52 HG12 0.22 0.04 -0.08 -0.04 1.49 1.63 2kpoA9 ILE 52 HG13 0.01 -0.04 -0.25 -0.04 1.21 0.88 2kpoA9 ILE 52 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.77 2kpoA9 ILE 52 HD13 -0.15 -0.03 -0.13 -0.04 0.88 0.53 2kpoA9 LYS 53 H 0.09 0.71 0.37 -0.55 8.42 9.04 2kpoA9 LYS 53 HA 0.09 0.31 0.71 -0.75 4.32 4.67 2kpoA9 LYS 53 HB2 0.24 -0.04 -0.01 -0.04 1.87 2.02 2kpoA9 LYS 53 HB3 0.16 -0.04 0.04 -0.04 1.79 1.91 2kpoA9 LYS 53 HG2 0.04 -0.01 -0.48 -0.04 1.46 0.97 2kpoA9 LYS 53 HG3 0.07 0.12 -0.14 -0.04 1.46 1.47 2kpoA9 LYS 53 HD2 -0.08 -0.07 -0.11 -0.04 1.69 1.39 2kpoA9 LYS 53 HD3 0.03 0.04 -0.22 -0.04 1.68 1.49 2kpoA9 LYS 53 HE2 0.16 -0.03 -0.10 -0.04 2.99 2.97 2kpoA9 LYS 53 HE3 0.07 -0.05 -0.06 -0.04 2.99 2.91 2kpoA9 VAL 54 H 0.04 0.46 0.26 -0.55 8.24 8.45 2kpoA9 VAL 54 HA -0.08 0.38 1.08 -0.75 4.13 4.76 2kpoA9 VAL 54 HB -0.09 -0.04 -0.01 -0.04 2.12 1.94 2kpoA9 VAL 54 HG13 -0.11 -0.03 -0.36 -0.04 0.97 0.43 2kpoA9 VAL 54 HG23 -0.45 0.01 -0.25 -0.04 0.95 0.22 2kpoA9 LEU 55 H -0.41 0.79 0.41 -0.55 8.37 8.62 2kpoA9 LEU 55 HA -0.46 0.10 0.99 -0.75 4.35 4.23 2kpoA9 LEU 55 HB2 -0.65 -0.01 0.19 -0.04 1.64 1.13 2kpoA9 LEU 55 HB3 -2.07 0.06 0.02 -0.04 1.64 -0.39 2kpoA9 LEU 55 HG -0.26 -0.06 -0.34 -0.04 1.64 0.95 2kpoA9 LEU 55 HD13 -0.26 0.03 -0.02 -0.04 0.93 0.64 2kpoA9 LEU 55 HD23 -0.05 -0.02 -0.24 -0.04 0.89 0.54 2kpoA9 ILE 56 H -0.21 0.71 0.33 -0.55 8.25 8.54 2kpoA9 ILE 56 HA -0.08 0.32 1.07 -0.75 4.18 4.73 2kpoA9 ILE 56 HB -0.10 -0.03 0.09 -0.04 1.89 1.81 2kpoA9 ILE 56 HG12 -0.07 0.03 -0.29 -0.04 1.49 1.11 2kpoA9 ILE 56 HG13 -0.00 -0.01 -0.18 -0.04 1.21 0.97 2kpoA9 ILE 56 HG23 -0.04 -0.03 -0.20 -0.04 0.93 0.63 2kpoA9 ILE 56 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 2kpoA9 LEU 57 H -0.07 0.69 0.44 -0.55 8.37 8.89 2kpoA9 LEU 57 HA -0.18 0.36 1.00 -0.75 4.35 4.77 2kpoA9 LEU 57 HB2 -0.05 -0.06 -0.04 -0.04 1.64 1.45 2kpoA9 LEU 57 HB3 -0.04 -0.07 0.13 -0.04 1.64 1.63 2kpoA9 LEU 57 HG 0.01 -0.06 -0.07 -0.04 1.64 1.48 2kpoA9 LEU 57 HD13 -0.24 0.03 -0.16 -0.04 0.93 0.52 2kpoA9 LEU 57 HD23 -0.08 -0.02 -0.31 -0.04 0.89 0.44 2kpoA9 VAL 58 H -0.11 0.54 0.41 -0.55 8.24 8.53 2kpoA9 VAL 58 HA -0.03 0.25 1.05 -0.75 4.13 4.65 2kpoA9 VAL 58 HB -0.03 -0.17 -0.01 -0.04 2.12 1.87 2kpoA9 VAL 58 HG13 -0.05 0.04 -0.44 -0.04 0.97 0.48 2kpoA9 VAL 58 HG23 -0.07 0.05 -0.17 -0.04 0.95 0.72 2kpoA9 SER 59 H -0.01 0.37 0.32 -0.55 8.46 8.59 2kpoA9 SER 59 HA 0.00 0.41 0.75 -0.75 4.49 4.89 2kpoA9 SER 59 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2kpoA9 SER 59 HB3 -0.00 -0.08 0.22 -0.04 3.93 4.03 2kpoA9 ASN 60 H -0.01 0.03 0.07 -0.55 8.53 8.07 2kpoA9 ASN 60 HA -0.01 0.30 0.79 -0.75 4.76 5.09 2kpoA9 ASN 60 HB2 -0.01 -0.01 0.13 -0.04 2.88 2.95 2kpoA9 ASN 60 HB3 -0.01 -0.15 0.08 -0.04 2.79 2.67 2kpoA9 ASN 60 HD21 -0.00 0.07 -0.00 -0.04 7.03 7.06 2kpoA9 ASN 60 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 2kpoA9 ASP 61 H -0.01 0.23 0.16 -0.55 8.40 8.23 2kpoA9 ASP 61 HA -0.02 0.16 0.40 -0.75 4.63 4.42 2kpoA9 ASP 61 HB2 -0.01 0.07 0.11 -0.04 2.71 2.84 2kpoA9 ASP 61 HB3 -0.01 0.08 0.06 -0.04 2.70 2.79 2kpoA9 GLU 62 H -0.01 0.06 -0.14 -0.55 8.60 7.96 2kpoA9 GLU 62 HA -0.01 0.17 0.52 -0.75 4.29 4.22 2kpoA9 GLU 62 HB2 -0.01 -0.07 0.06 -0.04 2.09 2.03 2kpoA9 GLU 62 HB3 -0.01 0.07 0.08 -0.04 1.99 2.09 2kpoA9 GLU 62 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 2kpoA9 GLU 62 HG3 -0.01 -0.02 -0.22 -0.04 2.34 2.05 2kpoA9 GLU 63 H -0.02 0.04 -0.21 -0.55 8.60 7.87 2kpoA9 GLU 63 HA -0.02 0.06 0.37 -0.75 4.29 3.95 2kpoA9 GLU 63 HB2 -0.02 0.05 0.03 -0.04 2.09 2.11 2kpoA9 GLU 63 HB3 -0.02 0.09 -0.06 -0.04 1.99 1.96 2kpoA9 GLU 63 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 2kpoA9 GLU 63 HG3 -0.01 -0.06 0.09 -0.04 2.34 2.32 2kpoA9 LEU 64 H -0.03 0.26 -0.46 -0.55 8.37 7.60 2kpoA9 LEU 64 HA -0.05 0.05 0.24 -0.75 4.35 3.83 2kpoA9 LEU 64 HB2 -0.03 0.28 0.12 -0.04 1.64 1.96 2kpoA9 LEU 64 HB3 -0.05 0.01 0.01 -0.04 1.64 1.57 2kpoA9 LEU 64 HG -0.05 0.02 -0.23 -0.04 1.64 1.34 2kpoA9 LEU 64 HD13 -0.10 0.05 -0.31 -0.04 0.93 0.52 2kpoA9 LEU 64 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 2kpoA9 ASP 65 H -0.02 0.37 -0.21 -0.55 8.40 7.98 2kpoA9 ASP 65 HA -0.02 0.08 0.40 -0.75 4.63 4.33 2kpoA9 ASP 65 HB2 -0.01 0.05 0.17 -0.04 2.71 2.88 2kpoA9 ASP 65 HB3 -0.01 0.03 0.12 -0.04 2.70 2.80 2kpoA9 LYS 66 H -0.02 0.54 -0.08 -0.55 8.42 8.31 2kpoA9 LYS 66 HA -0.01 0.04 0.33 -0.75 4.32 3.92 2kpoA9 LYS 66 HB2 -0.02 -0.04 0.00 -0.04 1.87 1.77 2kpoA9 LYS 66 HB3 -0.02 0.02 0.11 -0.04 1.79 1.85 2kpoA9 LYS 66 HG2 -0.02 -0.09 -0.06 -0.04 1.46 1.26 2kpoA9 LYS 66 HG3 -0.02 0.29 0.02 -0.04 1.46 1.71 2kpoA9 LYS 66 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2kpoA9 LYS 66 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 2kpoA9 LYS 66 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2kpoA9 LYS 66 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 2kpoA9 ALA 67 H -0.02 0.67 -0.21 -0.55 8.40 8.28 2kpoA9 ALA 67 HA -0.01 -0.03 0.35 -0.75 4.34 3.89 2kpoA9 ALA 67 HB3 -0.03 0.02 0.00 -0.04 1.41 1.37 2kpoA9 LYS 68 H -0.03 0.47 -0.14 -0.55 8.42 8.17 2kpoA9 LYS 68 HA -0.02 0.04 0.42 -0.75 4.32 4.01 2kpoA9 LYS 68 HB2 -0.04 -0.01 0.11 -0.04 1.87 1.90 2kpoA9 LYS 68 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.81 2kpoA9 LYS 68 HG2 -0.01 -0.00 -0.08 -0.04 1.46 1.33 2kpoA9 LYS 68 HG3 -0.02 0.16 0.26 -0.04 1.46 1.82 2kpoA9 LYS 68 HD2 -0.02 -0.08 -0.03 -0.04 1.69 1.52 2kpoA9 LYS 68 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.58 2kpoA9 LYS 68 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 2kpoA9 LYS 68 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2kpoA9 GLU 69 H -0.01 0.50 -0.30 -0.55 8.60 8.25 2kpoA9 GLU 69 HA -0.00 0.03 0.49 -0.75 4.29 4.05 2kpoA9 GLU 69 HB2 -0.01 -0.05 -0.03 -0.04 2.09 1.96 2kpoA9 GLU 69 HB3 -0.01 0.21 0.21 -0.04 1.99 2.35 2kpoA9 GLU 69 HG2 -0.01 0.22 -0.11 -0.04 2.34 2.40 2kpoA9 GLU 69 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 2kpoA9 LEU 70 H -0.01 0.46 -0.10 -0.55 8.37 8.18 2kpoA9 LEU 70 HA -0.00 0.03 0.38 -0.75 4.35 4.00 2kpoA9 LEU 70 HB2 -0.01 -0.01 -0.05 -0.04 1.64 1.53 2kpoA9 LEU 70 HB3 -0.00 0.12 0.08 -0.04 1.64 1.80 2kpoA9 LEU 70 HG -0.02 0.10 0.08 -0.04 1.64 1.75 2kpoA9 LEU 70 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 2kpoA9 LEU 70 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 2kpoA9 ALA 71 H 0.00 0.39 -0.21 -0.55 8.40 8.04 2kpoA9 ALA 71 HA 0.02 0.06 0.32 -0.75 4.34 3.99 2kpoA9 ALA 71 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 2kpoA9 GLN 72 H 0.00 0.53 -0.21 -0.55 8.47 8.25 2kpoA9 GLN 72 HA 0.01 0.05 0.53 -0.75 4.36 4.20 2kpoA9 GLN 72 HB2 0.03 -0.05 0.05 -0.04 2.15 2.14 2kpoA9 GLN 72 HB3 0.01 0.08 0.22 -0.04 2.02 2.29 2kpoA9 GLN 72 HG2 0.00 0.17 0.14 -0.04 2.40 2.67 2kpoA9 GLN 72 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 2kpoA9 GLN 72 HE21 0.01 -0.09 -0.09 -0.04 6.97 6.77 2kpoA9 GLN 72 HE22 0.00 0.17 -0.41 -0.04 7.69 7.41 2kpoA9 LYS 73 H 0.01 0.58 -0.04 -0.55 8.42 8.42 2kpoA9 LYS 73 HA 0.01 0.03 0.41 -0.75 4.32 4.02 2kpoA9 LYS 73 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 2kpoA9 LYS 73 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 2kpoA9 LYS 73 HG2 0.00 0.21 0.09 -0.04 1.46 1.72 2kpoA9 LYS 73 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 2kpoA9 LYS 73 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.57 2kpoA9 LYS 73 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 2kpoA9 LYS 73 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.83 2kpoA9 LYS 73 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.91 2kpoA9 MET 74 H 0.01 0.28 -0.52 -0.55 8.47 7.69 2kpoA9 MET 74 HA 0.01 0.15 0.82 -0.75 4.52 4.75 2kpoA9 MET 74 HB2 0.02 -0.01 0.06 -0.04 2.15 2.17 2kpoA9 MET 74 HB3 0.02 0.08 -0.02 -0.04 2.03 2.07 2kpoA9 MET 74 HG2 0.00 -0.04 -0.16 -0.04 2.63 2.39 2kpoA9 MET 74 HG3 0.00 0.01 -0.05 -0.04 2.56 2.48 2kpoA9 MET 74 HE3 0.01 0.01 -0.08 -0.04 2.10 1.99 2kpoA9 GLU 75 H 0.02 0.19 -0.43 -0.55 8.60 7.83 2kpoA9 GLU 75 HA 0.02 -0.02 0.41 -0.75 4.29 3.94 2kpoA9 GLU 75 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 2kpoA9 GLU 75 HB3 0.02 0.11 -0.03 -0.04 1.99 2.04 2kpoA9 GLU 75 HG2 0.02 0.01 -0.25 -0.04 2.34 2.08 2kpoA9 GLU 75 HG3 0.02 0.00 0.03 -0.04 2.34 2.36 2kpoA9 ILE 76 H 0.01 0.40 0.10 -0.55 8.25 8.22 2kpoA9 ILE 76 HA 0.03 0.21 0.88 -0.75 4.18 4.54 2kpoA9 ILE 76 HB 0.04 -0.14 -0.06 -0.04 1.89 1.69 2kpoA9 ILE 76 HG12 0.04 0.01 -0.67 -0.04 1.49 0.82 2kpoA9 ILE 76 HG13 0.05 0.16 -0.24 -0.04 1.21 1.14 2kpoA9 ILE 76 HG23 0.06 0.00 -0.22 -0.04 0.93 0.73 2kpoA9 ILE 76 HD13 0.08 -0.04 -0.17 -0.04 0.88 0.72 2kpoA9 ASP 77 H 0.02 0.23 0.08 -0.55 8.40 8.19 2kpoA9 ASP 77 HA -0.01 0.06 0.60 -0.75 4.63 4.53 2kpoA9 ASP 77 HB2 0.03 0.13 0.26 -0.04 2.71 3.08 2kpoA9 ASP 77 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 2kpoA9 VAL 78 H -0.01 0.27 0.27 -0.55 8.24 8.22 2kpoA9 VAL 78 HA -0.00 0.16 0.94 -0.75 4.13 4.47 2kpoA9 VAL 78 HB -0.05 0.01 0.01 -0.04 2.12 2.06 2kpoA9 VAL 78 HG13 0.00 -0.01 -0.37 -0.04 0.97 0.55 2kpoA9 VAL 78 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 2kpoA9 ARG 79 H -0.10 0.71 0.36 -0.55 8.46 8.88 2kpoA9 ARG 79 HA -0.06 0.17 0.91 -0.75 4.34 4.61 2kpoA9 ARG 79 HB2 -0.13 -0.02 -0.00 -0.04 1.90 1.71 2kpoA9 ARG 79 HB3 -0.18 -0.05 0.23 -0.04 1.80 1.75 2kpoA9 ARG 79 HG2 0.14 0.03 -0.18 -0.04 1.67 1.62 2kpoA9 ARG 79 HG3 0.06 0.05 -0.03 -0.04 1.67 1.71 2kpoA9 ARG 79 HD2 0.18 -0.05 -0.05 -0.04 3.22 3.26 2kpoA9 ARG 79 HD3 0.39 -0.01 -0.05 -0.04 3.22 3.50 2kpoA9 THR 80 H -0.10 0.23 0.02 -0.55 8.28 7.89 2kpoA9 THR 80 HA -0.14 0.16 0.83 -0.75 4.39 4.48 2kpoA9 THR 80 HB -0.08 -0.00 0.19 -0.04 4.32 4.38 2kpoA9 THR 80 HG23 -0.07 0.02 -0.03 -0.04 1.22 1.10 2kpoA9 ARG 81 H -0.27 0.86 0.37 -0.55 8.46 8.86 2kpoA9 ARG 81 HA -0.39 0.14 0.89 -0.75 4.34 4.23 2kpoA9 ARG 81 HB2 -1.38 -0.01 -0.01 -0.04 1.90 0.46 2kpoA9 ARG 81 HB3 -0.77 0.01 0.02 -0.04 1.80 1.02 2kpoA9 ARG 81 HG2 -1.19 -0.00 -0.11 -0.04 1.67 0.33 2kpoA9 ARG 81 HG3 -0.50 -0.01 -0.39 -0.04 1.67 0.72 2kpoA9 ARG 81 HD2 -1.31 -0.02 -0.03 -0.04 3.22 1.81 2kpoA9 ARG 81 HD3 -0.49 0.02 -0.11 -0.04 3.22 2.60 2kpoA9 LYS 82 H -0.24 0.19 0.16 -0.55 8.42 7.97 2kpoA9 LYS 82 HA -0.11 0.18 0.99 -0.75 4.32 4.62 2kpoA9 LYS 82 HB2 -0.04 -0.02 0.06 -0.04 1.87 1.84 2kpoA9 LYS 82 HB3 -0.07 -0.03 -0.07 -0.04 1.79 1.59 2kpoA9 LYS 82 HG2 -0.03 0.01 -0.42 -0.04 1.46 0.97 2kpoA9 LYS 82 HG3 -0.01 0.03 -0.28 -0.04 1.46 1.16 2kpoA9 LYS 82 HD2 -0.02 -0.07 -0.20 -0.04 1.69 1.35 2kpoA9 LYS 82 HD3 -0.00 -0.01 -0.16 -0.04 1.68 1.46 2kpoA9 LYS 82 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.83 2kpoA9 LYS 82 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 2kpoA9 VAL 83 H -0.03 0.82 0.31 -0.55 8.24 8.79 2kpoA9 VAL 83 HA 0.11 0.13 0.88 -0.75 4.13 4.50 2kpoA9 VAL 83 HB 0.12 -0.09 0.02 -0.04 2.12 2.13 2kpoA9 VAL 83 HG13 0.15 0.02 -0.33 -0.04 0.97 0.77 2kpoA9 VAL 83 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 2kpoA9 THR 84 H 0.07 0.17 0.16 -0.55 8.28 8.14 2kpoA9 THR 84 HA 0.03 0.21 0.92 -0.75 4.39 4.80 2kpoA9 THR 84 HB 0.03 0.00 0.20 -0.04 4.32 4.51 2kpoA9 THR 84 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 2kpoA9 SER 85 H 0.07 0.10 0.01 -0.55 8.46 8.09 2kpoA9 SER 85 HA 0.03 0.26 0.73 -0.75 4.49 4.75 2kpoA9 SER 85 HB2 0.03 -0.00 0.08 -0.04 3.95 4.02 2kpoA9 SER 85 HB3 0.05 -0.10 0.05 -0.04 3.93 3.89 2kpoA9 PRO 86 HA 0.04 0.10 0.41 -0.51 4.44 4.48 2kpoA9 PRO 86 HB2 0.02 0.12 -0.03 -0.04 2.28 2.35 2kpoA9 PRO 86 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 2kpoA9 PRO 86 HG2 0.02 0.09 0.01 -0.04 2.03 2.11 2kpoA9 PRO 86 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2kpoA9 PRO 86 HD2 0.02 0.13 0.11 -0.04 3.68 3.91 2kpoA9 PRO 86 HD3 0.02 0.17 0.25 -0.04 3.65 4.05 2kpoA9 ASP 87 H 0.03 0.14 -0.18 -0.55 8.40 7.84 2kpoA9 ASP 87 HA 0.02 0.14 0.34 -0.75 4.63 4.37 2kpoA9 ASP 87 HB2 0.00 0.10 0.02 -0.04 2.71 2.79 2kpoA9 ASP 87 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.65 2kpoA9 GLU 88 H 0.06 0.07 -0.38 -0.55 8.60 7.79 2kpoA9 GLU 88 HA 0.01 0.13 0.46 -0.75 4.29 4.13 2kpoA9 GLU 88 HB2 0.31 0.09 0.05 -0.04 2.09 2.49 2kpoA9 GLU 88 HB3 0.15 0.06 0.20 -0.04 1.99 2.36 2kpoA9 GLU 88 HG2 0.11 -0.08 0.09 -0.04 2.34 2.42 2kpoA9 GLU 88 HG3 0.06 -0.08 0.04 -0.04 2.34 2.33 2kpoA9 ALA 89 H 0.13 0.32 -0.10 -0.55 8.40 8.21 2kpoA9 ALA 89 HA 0.26 0.04 0.36 -0.75 4.34 4.25 2kpoA9 ALA 89 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 2kpoA9 LYS 90 H 0.07 0.50 -0.21 -0.55 8.42 8.22 2kpoA9 LYS 90 HA 0.06 0.06 0.38 -0.75 4.32 4.06 2kpoA9 LYS 90 HB2 0.02 0.01 -0.00 -0.04 1.87 1.86 2kpoA9 LYS 90 HB3 0.02 0.09 0.10 -0.04 1.79 1.96 2kpoA9 LYS 90 HG2 0.04 0.12 -0.06 -0.04 1.46 1.52 2kpoA9 LYS 90 HG3 0.03 0.11 -0.08 -0.04 1.46 1.48 2kpoA9 LYS 90 HD2 0.02 -0.12 -0.19 -0.04 1.69 1.36 2kpoA9 LYS 90 HD3 0.02 -0.08 -0.14 -0.04 1.68 1.44 2kpoA9 LYS 90 HE2 0.01 0.05 -0.04 -0.04 2.99 2.98 2kpoA9 LYS 90 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 2kpoA9 ARG 91 H 0.02 0.37 -0.35 -0.55 8.46 7.94 2kpoA9 ARG 91 HA -0.06 0.05 0.46 -0.75 4.34 4.04 2kpoA9 ARG 91 HB2 -0.23 0.08 0.21 -0.04 1.90 1.92 2kpoA9 ARG 91 HB3 -0.11 0.02 0.12 -0.04 1.80 1.79 2kpoA9 ARG 91 HG2 -0.18 -0.00 0.04 -0.04 1.67 1.49 2kpoA9 ARG 91 HG3 -0.44 -0.00 -0.17 -0.04 1.67 1.02 2kpoA9 ARG 91 HD2 -0.31 -0.04 -0.01 -0.04 3.22 2.82 2kpoA9 ARG 91 HD3 -0.15 -0.02 -0.02 -0.04 3.22 2.99 2kpoA9 TRP 92 H 0.12 0.60 -0.03 -0.55 7.97 8.10 2kpoA9 TRP 92 HA 0.04 0.04 0.45 -0.75 4.62 4.39 2kpoA9 TRP 92 HB2 -0.01 0.00 -0.07 -0.04 3.23 3.11 2kpoA9 TRP 92 HB3 -0.00 0.04 0.11 -0.04 3.23 3.33 2kpoA9 TRP 92 HD1 0.00 -0.06 -0.37 -0.04 7.22 6.75 2kpoA9 TRP 92 HE1 0.00 -0.02 -0.03 -0.04 10.20 10.11 2kpoA9 TRP 92 HE3 0.04 0.00 -0.02 -0.04 7.59 7.57 2kpoA9 TRP 92 HZ2 0.01 -0.01 0.00 -0.04 7.44 7.40 2kpoA9 TRP 92 HZ3 0.03 0.04 -0.04 -0.04 7.13 7.12 2kpoA9 TRP 92 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 2kpoA9 ILE 93 H 0.21 0.59 -0.09 -0.55 8.25 8.41 2kpoA9 ILE 93 HA 0.18 0.01 0.34 -0.75 4.18 3.97 2kpoA9 ILE 93 HB 0.09 0.08 0.03 -0.04 1.89 2.04 2kpoA9 ILE 93 HG12 0.11 0.15 0.05 -0.04 1.49 1.76 2kpoA9 ILE 93 HG13 0.05 -0.04 -0.05 -0.04 1.21 1.13 2kpoA9 ILE 93 HG23 0.09 0.00 -0.24 -0.04 0.93 0.74 2kpoA9 ILE 93 HD13 0.05 -0.04 -0.06 -0.04 0.88 0.79 2kpoA9 LYS 94 H 0.08 0.29 -0.51 -0.55 8.42 7.72 2kpoA9 LYS 94 HA 0.04 0.07 0.45 -0.75 4.32 4.13 2kpoA9 LYS 94 HB2 -0.00 0.13 0.26 -0.04 1.87 2.21 2kpoA9 LYS 94 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 2kpoA9 LYS 94 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 2kpoA9 LYS 94 HG3 -0.02 0.03 -0.19 -0.04 1.46 1.23 2kpoA9 LYS 94 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.61 2kpoA9 LYS 94 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 2kpoA9 LYS 94 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.87 2kpoA9 LYS 94 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2kpoA9 GLU 95 H 0.05 0.53 0.00 -0.55 8.60 8.63 2kpoA9 GLU 95 HA 0.02 0.04 0.28 -0.75 4.29 3.88 2kpoA9 GLU 95 HB2 -0.07 -0.01 0.10 -0.04 2.09 2.07 2kpoA9 GLU 95 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 2kpoA9 GLU 95 HG2 0.15 0.15 0.24 -0.04 2.34 2.84 2kpoA9 GLU 95 HG3 -0.19 -0.08 0.00 -0.04 2.34 2.03 2kpoA9 PHE 96 H 0.29 0.62 -0.16 -0.55 8.34 8.54 2kpoA9 PHE 96 HA 0.08 0.02 0.45 -0.75 4.62 4.40 2kpoA9 PHE 96 HB2 0.08 0.08 0.05 -0.04 3.15 3.31 2kpoA9 PHE 96 HB3 0.14 -0.04 0.03 -0.04 3.06 3.14 2kpoA9 PHE 96 HD2 0.04 0.02 -0.12 -0.04 7.28 7.18 2kpoA9 PHE 96 HE2 -0.01 0.00 -0.17 -0.04 7.38 7.16 2kpoA9 PHE 96 HZ -0.02 0.12 -0.42 -0.04 7.32 6.96 2kpoA9 SER 97 H 0.15 0.45 -0.26 -0.55 8.46 8.26 2kpoA9 SER 97 HA -0.12 0.04 0.51 -0.75 4.49 4.16 2kpoA9 SER 97 HB2 0.02 0.10 0.19 -0.04 3.95 4.22 2kpoA9 SER 97 HB3 0.06 0.01 0.16 -0.04 3.93 4.12 2kpoA9 GLU 98 H -0.00 0.37 -0.28 -0.55 8.60 8.14 2kpoA9 GLU 98 HA -0.04 0.04 0.33 -0.75 4.29 3.87 2kpoA9 GLU 98 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.05 2kpoA9 GLU 98 HB3 -0.01 0.13 0.09 -0.04 1.99 2.16 2kpoA9 GLU 98 HG2 -0.00 0.40 -0.02 -0.04 2.34 2.68 2kpoA9 GLU 98 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 2kpoA9 GLU 99 H -0.12 0.29 -0.76 -0.55 8.60 7.46 2kpoA9 GLU 99 HA -0.07 0.04 0.59 -0.75 4.29 4.10 2kpoA9 GLU 99 HB2 -0.16 -0.32 0.03 -0.04 2.09 1.61 2kpoA9 GLU 99 HB3 -0.32 0.29 0.18 -0.04 1.99 2.10 2kpoA9 GLU 99 HG2 -0.09 0.10 0.12 -0.04 2.34 2.43 2kpoA9 GLU 99 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.29 2kpoA9 GLY 100 H -0.15 0.45 -0.09 -0.55 8.43 8.09 2kpoA9 GLY 100 HA2 -0.08 0.05 0.49 -0.51 4.01 3.96 2kpoA9 GLY 100 HA3 -0.10 0.08 0.32 -0.51 4.01 3.79 2kpoA9 GLY 101 H -0.18 -0.03 -0.39 -0.55 8.43 7.28 2kpoA9 GLY 101 HA2 -0.08 0.20 0.60 -0.51 4.01 4.22 2kpoA9 GLY 101 HA3 -0.11 -0.03 0.17 -0.51 4.01 3.53 2kpoA9 SER 102 H -0.09 0.05 -0.06 -0.55 8.46 7.82 2kpoA9 SER 102 HA -0.12 0.11 0.51 -0.75 4.49 4.23 2kpoA9 SER 102 HB2 -0.16 0.05 0.08 -0.04 3.95 3.88 2kpoA9 SER 102 HB3 -0.03 -0.03 0.17 -0.04 3.93 4.00 2kpoA9 LEU 103 H -0.11 0.42 0.22 -0.55 8.37 8.35 2kpoA9 LEU 103 HA -0.05 0.15 0.63 -0.75 4.35 4.32 2kpoA9 LEU 103 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.65 2kpoA9 LEU 103 HB3 -0.06 -0.00 0.07 -0.04 1.64 1.61 2kpoA9 LEU 103 HG -0.03 0.16 -0.08 -0.04 1.64 1.64 2kpoA9 LEU 103 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2kpoA9 LEU 103 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 2kpoA9 GLU 104 H -0.27 0.04 -0.24 -0.55 8.60 7.58 2kpoA9 GLU 104 HA -0.17 0.11 0.65 -0.75 4.29 4.13 2kpoA9 GLU 104 HB2 -0.14 0.01 0.02 -0.04 2.09 1.94 2kpoA9 GLU 104 HB3 -0.17 -0.00 0.14 -0.04 1.99 1.92 2kpoA9 GLU 104 HG2 -0.09 0.03 -0.04 -0.04 2.34 2.19 2kpoA9 GLU 104 HG3 -0.09 0.01 0.02 -0.04 2.34 2.23 2kpoA9 HIS 105 H -0.09 0.24 0.14 -0.55 8.41 8.16 2kpoA9 HIS 105 HA -0.09 0.16 0.70 -0.75 4.63 4.64 2kpoA9 HIS 105 HB2 0.03 -0.08 0.12 -0.04 3.26 3.30 2kpoA9 HIS 105 HB3 0.00 0.02 -0.09 -0.04 3.20 3.09 2kpoA9 HIS 105 HD2 0.00 0.03 -0.18 -0.04 6.97 6.78 2kpoA9 HIS 105 HE1 0.01 -0.06 -0.05 -0.04 7.75 7.61 2kpoA9 HIS 106 H 0.18 0.14 0.11 -0.55 8.41 8.30 2kpoA9 HIS 106 HA 0.02 0.15 0.88 -0.75 4.63 4.93 2kpoA9 HIS 106 HB2 -0.08 0.02 -0.01 -0.04 3.26 3.15 2kpoA9 HIS 106 HB3 0.01 -0.01 0.08 -0.04 3.20 3.23 2kpoA9 HIS 106 HD2 -0.00 0.00 0.01 -0.04 6.97 6.93 2kpoA9 HIS 106 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 2kpoA9 HIS 107 H 0.11 0.12 0.08 -0.55 8.41 8.18 2kpoA9 HIS 107 HA -0.04 0.09 0.20 -0.75 4.63 4.12 2kpoA9 HIS 107 HB2 -0.08 -0.04 0.19 -0.04 3.26 3.29 2kpoA9 HIS 107 HB3 -0.04 0.02 0.12 -0.04 3.20 3.25 2kpoA9 HIS 107 HD2 -0.06 0.05 -0.02 -0.04 6.97 6.89 2kpoA9 HIS 107 HE1 -0.06 -0.03 -0.06 -0.04 7.75 7.55 2kpoA9 HIS 108 H -0.11 0.30 0.32 -0.55 8.41 8.37 2kpoA9 HIS 108 HA -0.28 0.13 0.73 -0.75 4.63 4.45 2kpoA9 HIS 108 HB2 -0.04 -0.24 0.08 -0.04 3.26 3.02 2kpoA9 HIS 108 HB3 -0.06 0.15 0.06 -0.04 3.20 3.31 2kpoA9 HIS 108 HD2 -0.00 -0.04 0.12 -0.04 6.97 7.00 2kpoA9 HIS 108 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 2kpoA9 HIS 109 H 0.11 0.07 0.15 -0.55 8.41 8.19 2kpoA9 HIS 109 HA -0.02 0.24 0.78 -0.75 4.63 4.87 2kpoA9 HIS 109 HB2 0.02 0.05 0.06 -0.04 3.26 3.35 2kpoA9 HIS 109 HB3 0.02 -0.06 0.07 -0.04 3.20 3.19 2kpoA9 HIS 109 HD2 0.02 0.04 -0.01 -0.04 6.97 6.97 2kpoA9 HIS 109 HE1 0.03 0.00 -0.04 -0.04 7.75 7.70 2kpoA9 HIS 110 H 0.12 -0.08 -0.02 -0.55 8.41 7.88 2kpoA9 HIS 110 HA -0.00 0.28 0.56 -0.75 4.63 4.72 2kpoA9 HIS 110 HB2 -0.02 -0.05 0.01 -0.04 3.26 3.16 2kpoA9 HIS 110 HB3 0.01 0.09 -0.17 -0.04 3.20 3.08 2kpoA9 HIS 110 HD2 -0.01 0.05 0.02 -0.04 6.97 6.99 2kpoA9 HIS 110 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67