============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 7 0.840 -13.091 8.896 -5.579 -99.200 -91.000 PHE 9 1.000 -3.335 5.012 -1.253 -99.200 -91.000 TRP 16 1.040 -4.477 -5.125 -3.467 -99.200 -91.000 TRP6 16 1.020 -2.592 -4.946 -2.060 -99.200 -91.000 HIS 17 0.900 -3.035 -5.922 4.001 -99.200 -91.000 TRP 23 1.040 -4.326 -17.804 1.844 -99.200 -91.000 TRP6 23 1.020 -2.562 -19.339 1.544 -99.200 -91.000 HIS 27 0.900 -3.818 -15.850 11.067 -99.200 -91.000 TYR 34 0.840 2.515 -5.401 10.454 -99.200 -91.000 TYR 38 0.840 6.279 -2.456 8.421 -99.200 -91.000 PHE 40 1.000 -0.686 2.397 1.583 -99.200 -91.000 HIS 42 0.900 4.214 11.999 7.461 -99.200 -91.000 HIS 55 0.900 7.900 13.223 -6.028 -99.200 -91.000 HIS 69 0.900 18.383 -6.095 1.600 -99.200 -91.000 TYR 85 0.840 -6.096 -5.622 -7.902 -99.200 -91.000 TYR 91 0.840 -12.031 2.546 -8.348 -99.200 -91.000 HIS 111 0.900 23.559 -10.319 -10.748 -99.200 -91.000 TYR 112 0.840 22.896 -14.314 -15.771 -99.200 -91.000 HIS 116 0.900 30.092 -20.537 -18.335 -99.200 -91.000 HIS 117 0.900 21.020 -22.312 -18.738 -99.200 -91.000 HIS 118 0.900 26.572 -26.868 -21.576 -99.200 -91.000 HIS 119 0.900 19.355 -24.409 -23.210 -99.200 -91.000 HIS 120 0.900 21.136 -30.038 -29.887 -99.200 -91.000 HIS 121 0.900 15.672 -30.916 -25.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkvA9 MET 1 HA 0.02 -0.09 0.17 -0.75 4.52 3.85 2kkvA9 MET 1 HB2 0.02 0.13 -0.06 -0.04 2.15 2.20 2kkvA9 MET 1 HB3 0.02 -0.14 0.02 -0.04 2.03 1.89 2kkvA9 MET 1 HG2 0.03 -0.04 0.03 -0.04 2.63 2.61 2kkvA9 MET 1 HG3 0.02 0.01 0.02 -0.04 2.56 2.58 2kkvA9 MET 1 HE3 0.05 0.04 -0.02 -0.04 2.10 2.13 2kkvA9 GLU 2 H 0.01 0.05 0.07 -0.55 8.60 8.19 2kkvA9 GLU 2 HA 0.01 0.12 0.47 -0.75 4.29 4.14 2kkvA9 GLU 2 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 2kkvA9 GLU 2 HB3 0.01 -0.07 0.14 -0.04 1.99 2.03 2kkvA9 GLU 2 HG2 0.00 -0.01 -0.18 -0.04 2.34 2.11 2kkvA9 GLU 2 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 2kkvA9 ASN 3 H 0.01 0.01 -0.00 -0.55 8.53 8.01 2kkvA9 ASN 3 HA 0.01 -0.00 0.53 -0.75 4.76 4.55 2kkvA9 ASN 3 HB2 0.01 -0.02 0.11 -0.04 2.88 2.93 2kkvA9 ASN 3 HB3 0.02 0.00 0.11 -0.04 2.79 2.88 2kkvA9 ASN 3 HD21 0.00 -0.10 0.09 -0.04 7.03 6.98 2kkvA9 ASN 3 HD22 0.02 0.35 0.13 -0.04 7.74 8.20 2kkvA9 SER 4 H 0.02 0.07 0.28 -0.55 8.46 8.28 2kkvA9 SER 4 HA 0.03 0.23 0.77 -0.75 4.49 4.76 2kkvA9 SER 4 HB2 0.02 0.18 -0.12 -0.04 3.95 3.98 2kkvA9 SER 4 HB3 0.02 -0.05 0.03 -0.04 3.93 3.88 2kkvA9 GLY 5 H 0.03 0.05 0.16 -0.55 8.43 8.13 2kkvA9 GLY 5 HA2 0.07 0.17 0.89 -0.51 4.01 4.63 2kkvA9 GLY 5 HA3 0.04 0.03 0.26 -0.51 4.01 3.83 2kkvA9 ALA 6 H 0.11 0.13 0.09 -0.55 8.40 8.19 2kkvA9 ALA 6 HA 0.05 -0.03 0.36 -0.75 4.34 3.97 2kkvA9 ALA 6 HB3 -0.00 0.07 0.10 -0.04 1.41 1.53 2kkvA9 TYR 7 H 0.20 0.12 0.01 -0.55 8.29 8.07 2kkvA9 TYR 7 HA -0.01 0.27 0.87 -0.75 4.56 4.94 2kkvA9 TYR 7 HB2 0.09 0.07 0.07 -0.04 3.06 3.26 2kkvA9 TYR 7 HB3 0.09 0.08 -0.05 -0.04 2.98 3.06 2kkvA9 TYR 7 HD2 0.11 -0.02 0.07 -0.04 7.15 7.28 2kkvA9 TYR 7 HE2 0.07 0.04 0.06 -0.04 6.85 6.98 2kkvA9 THR 8 H -0.07 0.36 -0.17 -0.55 8.28 7.85 2kkvA9 THR 8 HA -0.13 -0.04 0.86 -0.75 4.39 4.32 2kkvA9 THR 8 HB -0.18 0.14 0.08 -0.04 4.32 4.32 2kkvA9 THR 8 HG23 -0.11 0.00 -0.31 -0.04 1.22 0.76 2kkvA9 PHE 9 H 0.26 0.37 0.03 -0.55 8.34 8.45 2kkvA9 PHE 9 HA -0.14 0.12 0.51 -0.75 4.62 4.35 2kkvA9 PHE 9 HB2 -0.08 0.02 0.06 -0.04 3.15 3.10 2kkvA9 PHE 9 HB3 -0.12 0.05 0.06 -0.04 3.06 3.01 2kkvA9 PHE 9 HD2 -0.21 0.03 -0.09 -0.04 7.28 6.98 2kkvA9 PHE 9 HE2 -1.08 -0.02 -0.01 -0.04 7.38 6.23 2kkvA9 PHE 9 HZ -0.75 0.13 -0.01 -0.04 7.32 6.65 2kkvA9 GLU 10 H -0.87 0.14 -0.24 -0.55 8.60 7.08 2kkvA9 GLU 10 HA -0.65 0.10 0.38 -0.75 4.29 3.36 2kkvA9 GLU 10 HB2 -0.67 0.13 0.09 -0.04 2.09 1.59 2kkvA9 GLU 10 HB3 -0.36 -0.07 0.01 -0.04 1.99 1.53 2kkvA9 GLU 10 HG2 -0.22 -0.04 -0.26 -0.04 2.34 1.78 2kkvA9 GLU 10 HG3 -0.22 0.06 -0.00 -0.04 2.34 2.14 2kkvA9 THR 11 H -0.23 0.15 -0.37 -0.55 8.28 7.28 2kkvA9 THR 11 HA -0.14 0.08 0.38 -0.75 4.39 3.96 2kkvA9 THR 11 HB -0.10 0.11 0.06 -0.04 4.32 4.36 2kkvA9 THR 11 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.11 2kkvA9 ILE 12 H -0.16 0.19 -0.32 -0.55 8.25 7.41 2kkvA9 ILE 12 HA -0.09 0.08 0.39 -0.75 4.18 3.81 2kkvA9 ILE 12 HB 0.02 0.11 0.13 -0.04 1.89 2.11 2kkvA9 ILE 12 HG12 -0.22 0.05 0.02 -0.04 1.49 1.29 2kkvA9 ILE 12 HG13 -0.23 -0.01 -0.05 -0.04 1.21 0.87 2kkvA9 ILE 12 HG23 0.16 0.00 -0.08 -0.04 0.93 0.97 2kkvA9 ILE 12 HD13 -0.27 0.01 -0.11 -0.04 0.88 0.47 2kkvA9 ALA 13 H -0.21 0.56 -0.17 -0.55 8.40 8.04 2kkvA9 ALA 13 HA -0.77 0.01 0.36 -0.75 4.34 3.19 2kkvA9 ALA 13 HB3 -0.16 0.03 0.05 -0.04 1.41 1.29 2kkvA9 ARG 14 H -0.33 0.53 -0.22 -0.55 8.46 7.89 2kkvA9 ARG 14 HA -0.25 0.00 0.29 -0.75 4.34 3.64 2kkvA9 ARG 14 HB2 -0.16 0.06 0.09 -0.04 1.90 1.84 2kkvA9 ARG 14 HB3 -0.15 0.10 0.04 -0.04 1.80 1.75 2kkvA9 ARG 14 HG2 -0.06 -0.05 0.05 -0.04 1.67 1.57 2kkvA9 ARG 14 HG3 -0.06 -0.01 -0.01 -0.04 1.67 1.55 2kkvA9 ARG 14 HD2 -0.07 0.05 -0.24 -0.04 3.22 2.92 2kkvA9 ARG 14 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 2kkvA9 GLU 15 H -0.33 0.29 -0.54 -0.55 8.60 7.47 2kkvA9 GLU 15 HA -0.08 0.02 0.29 -0.75 4.29 3.78 2kkvA9 GLU 15 HB2 -0.11 0.10 0.17 -0.04 2.09 2.21 2kkvA9 GLU 15 HB3 -0.11 -0.01 0.14 -0.04 1.99 1.97 2kkvA9 GLU 15 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 2kkvA9 GLU 15 HG3 0.07 -0.00 0.01 -0.04 2.34 2.37 2kkvA9 TRP 16 H -0.60 0.31 -0.05 -0.55 7.97 7.08 2kkvA9 TRP 16 HA 0.01 0.12 0.52 -0.75 4.62 4.51 2kkvA9 TRP 16 HB2 0.00 -0.01 0.03 -0.04 3.23 3.21 2kkvA9 TRP 16 HB3 -0.20 -0.01 0.05 -0.04 3.23 3.03 2kkvA9 TRP 16 HD1 -1.01 -0.02 0.01 -0.04 7.22 6.16 2kkvA9 TRP 16 HE1 -0.15 -0.08 -0.19 -0.04 10.20 9.74 2kkvA9 TRP 16 HE3 0.08 -0.02 -0.43 -0.04 7.59 7.19 2kkvA9 TRP 16 HZ2 0.11 -0.03 -0.01 -0.04 7.44 7.47 2kkvA9 TRP 16 HZ3 0.14 -0.02 -0.05 -0.04 7.13 7.15 2kkvA9 TRP 16 HH2 0.07 -0.04 -0.01 -0.04 7.19 7.17 2kkvA9 HIS 17 H -0.76 0.47 -0.18 -0.55 8.41 7.39 2kkvA9 HIS 17 HA 0.14 0.02 0.36 -0.75 4.63 4.40 2kkvA9 HIS 17 HB2 -0.98 0.03 0.06 -0.04 3.26 2.33 2kkvA9 HIS 17 HB3 -0.46 0.02 0.02 -0.04 3.20 2.73 2kkvA9 HIS 17 HD2 0.13 -0.01 -0.01 -0.04 6.97 7.04 2kkvA9 HIS 17 HE1 0.01 0.15 -0.10 -0.04 7.75 7.76 2kkvA9 GLU 18 H -0.08 0.49 -0.42 -0.55 8.60 8.03 2kkvA9 GLU 18 HA -0.13 -0.01 0.26 -0.75 4.29 3.65 2kkvA9 GLU 18 HB2 -0.05 0.23 0.13 -0.04 2.09 2.36 2kkvA9 GLU 18 HB3 -0.01 0.06 0.01 -0.04 1.99 2.00 2kkvA9 GLU 18 HG2 -0.01 -0.06 0.11 -0.04 2.34 2.34 2kkvA9 GLU 18 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 2kkvA9 SER 19 H 0.04 0.30 -0.70 -0.55 8.46 7.56 2kkvA9 SER 19 HA 0.13 -0.00 0.41 -0.75 4.49 4.28 2kkvA9 SER 19 HB2 0.18 -0.00 0.09 -0.04 3.95 4.17 2kkvA9 SER 19 HB3 0.18 0.12 0.05 -0.04 3.93 4.23 2kkvA9 ASN 20 H -0.09 0.34 -0.31 -0.55 8.53 7.91 2kkvA9 ASN 20 HA -0.21 0.05 0.22 -0.75 4.76 4.07 2kkvA9 ASN 20 HB2 -0.06 0.24 -0.23 -0.04 2.88 2.79 2kkvA9 ASN 20 HB3 -0.17 -0.29 0.01 -0.04 2.79 2.29 2kkvA9 ASN 20 HD21 -0.12 -0.02 -0.52 -0.04 7.03 6.33 2kkvA9 ASN 20 HD22 -0.10 -0.09 -0.11 -0.04 7.74 7.40 2kkvA9 LYS 21 H -0.29 0.00 0.08 -0.55 8.42 7.66 2kkvA9 LYS 21 HA -0.53 0.27 0.88 -0.75 4.32 4.18 2kkvA9 LYS 21 HB2 -0.21 0.02 0.01 -0.04 1.87 1.64 2kkvA9 LYS 21 HB3 -0.29 -0.06 0.08 -0.04 1.79 1.48 2kkvA9 LYS 21 HG2 -0.24 0.05 0.05 -0.04 1.46 1.28 2kkvA9 LYS 21 HG3 -0.17 -0.01 -0.01 -0.04 1.46 1.23 2kkvA9 LYS 21 HD2 -0.25 -0.03 -0.13 -0.04 1.69 1.24 2kkvA9 LYS 21 HD3 -0.47 0.01 -0.27 -0.04 1.68 0.91 2kkvA9 LYS 21 HE2 -0.16 0.02 -0.00 -0.04 2.99 2.81 2kkvA9 LYS 21 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.79 2kkvA9 ARG 22 H -0.35 0.00 0.07 -0.55 8.46 7.63 2kkvA9 ARG 22 HA -0.40 0.20 0.85 -0.75 4.34 4.23 2kkvA9 ARG 22 HB2 -0.26 -0.02 0.10 -0.04 1.90 1.67 2kkvA9 ARG 22 HB3 -0.19 -0.04 0.20 -0.04 1.80 1.73 2kkvA9 ARG 22 HG2 -0.07 0.04 0.02 -0.04 1.67 1.63 2kkvA9 ARG 22 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.57 2kkvA9 ARG 22 HD2 0.25 -0.05 -0.30 -0.04 3.22 3.08 2kkvA9 ARG 22 HD3 0.12 0.06 -0.14 -0.04 3.22 3.23 2kkvA9 TRP 23 H -0.38 0.28 -0.09 -0.55 7.97 7.23 2kkvA9 TRP 23 HA 0.03 0.17 0.17 -0.75 4.62 4.25 2kkvA9 TRP 23 HB2 0.02 -0.06 0.17 -0.04 3.23 3.32 2kkvA9 TRP 23 HB3 0.02 0.01 0.03 -0.04 3.23 3.25 2kkvA9 TRP 23 HD1 0.02 0.15 0.01 -0.04 7.22 7.35 2kkvA9 TRP 23 HE1 0.03 -0.00 -0.03 -0.04 10.20 10.15 2kkvA9 TRP 23 HE3 0.02 -0.09 0.08 -0.04 7.59 7.55 2kkvA9 TRP 23 HZ2 0.02 -0.03 0.03 -0.04 7.44 7.42 2kkvA9 TRP 23 HZ3 0.01 -0.06 0.05 -0.04 7.13 7.09 2kkvA9 TRP 23 HH2 0.01 -0.05 0.04 -0.04 7.19 7.15 2kkvA9 SER 24 H 0.13 0.30 0.28 -0.55 8.46 8.62 2kkvA9 SER 24 HA 0.03 0.10 0.58 -0.75 4.49 4.44 2kkvA9 SER 24 HB2 -0.57 -0.06 0.09 -0.04 3.95 3.37 2kkvA9 SER 24 HB3 -0.27 -0.11 0.13 -0.04 3.93 3.64 2kkvA9 GLU 25 H -0.03 0.23 0.17 -0.55 8.60 8.43 2kkvA9 GLU 25 HA 0.00 0.19 0.44 -0.75 4.29 4.17 2kkvA9 GLU 25 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 2kkvA9 GLU 25 HB3 0.01 0.09 0.11 -0.04 1.99 2.16 2kkvA9 GLU 25 HG2 -0.04 -0.08 0.10 -0.04 2.34 2.28 2kkvA9 GLU 25 HG3 -0.01 0.07 0.04 -0.04 2.34 2.40 2kkvA9 ASP 26 H -0.13 0.09 -0.14 -0.55 8.40 7.68 2kkvA9 ASP 26 HA -0.04 0.14 0.49 -0.75 4.63 4.46 2kkvA9 ASP 26 HB2 -0.07 0.05 0.07 -0.04 2.71 2.73 2kkvA9 ASP 26 HB3 -0.10 0.02 0.10 -0.04 2.70 2.68 2kkvA9 HIS 27 H -0.18 0.16 -0.35 -0.55 8.41 7.50 2kkvA9 HIS 27 HA -0.04 0.06 0.45 -0.75 4.63 4.34 2kkvA9 HIS 27 HB2 -0.06 0.26 0.16 -0.04 3.26 3.58 2kkvA9 HIS 27 HB3 -0.09 -0.06 0.08 -0.04 3.20 3.09 2kkvA9 HIS 27 HD2 -0.05 -0.01 -0.06 -0.04 6.97 6.82 2kkvA9 HIS 27 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 2kkvA9 ARG 28 H 0.02 0.25 -0.37 -0.55 8.46 7.81 2kkvA9 ARG 28 HA -0.02 0.07 0.31 -0.75 4.34 3.95 2kkvA9 ARG 28 HB2 0.00 0.11 0.14 -0.04 1.90 2.11 2kkvA9 ARG 28 HB3 -0.01 0.00 0.05 -0.04 1.80 1.80 2kkvA9 ARG 28 HG2 -0.00 0.16 0.05 -0.04 1.67 1.84 2kkvA9 ARG 28 HG3 0.01 -0.03 0.18 -0.04 1.67 1.80 2kkvA9 ARG 28 HD2 0.01 -0.04 0.08 -0.04 3.22 3.22 2kkvA9 ARG 28 HD3 0.01 0.07 0.04 -0.04 3.22 3.30 2kkvA9 SER 29 H 0.01 0.29 -0.24 -0.55 8.46 7.97 2kkvA9 SER 29 HA 0.01 0.06 0.38 -0.75 4.49 4.19 2kkvA9 SER 29 HB2 0.01 0.11 0.08 -0.04 3.95 4.11 2kkvA9 SER 29 HB3 0.01 -0.01 0.08 -0.04 3.93 3.96 2kkvA9 ARG 30 H 0.03 0.24 -0.42 -0.55 8.46 7.75 2kkvA9 ARG 30 HA 0.03 0.08 0.47 -0.75 4.34 4.16 2kkvA9 ARG 30 HB2 0.04 0.04 0.13 -0.04 1.90 2.07 2kkvA9 ARG 30 HB3 0.01 0.07 0.17 -0.04 1.80 2.01 2kkvA9 ARG 30 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 2kkvA9 ARG 30 HG3 -0.01 -0.02 -0.06 -0.04 1.67 1.53 2kkvA9 ARG 30 HD2 0.02 -0.01 0.07 -0.04 3.22 3.26 2kkvA9 ARG 30 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2kkvA9 VAL 31 H 0.01 0.75 0.09 -0.55 8.24 8.54 2kkvA9 VAL 31 HA 0.05 0.01 0.41 -0.75 4.13 3.86 2kkvA9 VAL 31 HB 0.00 -0.02 0.07 -0.04 2.12 2.13 2kkvA9 VAL 31 HG13 -0.14 0.01 0.04 -0.04 0.97 0.84 2kkvA9 VAL 31 HG23 -0.08 0.05 -0.07 -0.04 0.95 0.81 2kkvA9 LEU 32 H 0.05 0.33 -0.56 -0.55 8.37 7.63 2kkvA9 LEU 32 HA 0.10 0.06 0.51 -0.75 4.35 4.27 2kkvA9 LEU 32 HB2 0.02 0.30 0.15 -0.04 1.64 2.08 2kkvA9 LEU 32 HB3 0.03 0.07 0.09 -0.04 1.64 1.78 2kkvA9 LEU 32 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 2kkvA9 LEU 32 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 2kkvA9 LEU 32 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2kkvA9 ARG 33 H 0.05 0.38 -0.13 -0.55 8.46 8.22 2kkvA9 ARG 33 HA 0.02 0.06 0.45 -0.75 4.34 4.12 2kkvA9 ARG 33 HB2 0.03 0.12 0.19 -0.04 1.90 2.20 2kkvA9 ARG 33 HB3 0.05 0.03 0.00 -0.04 1.80 1.84 2kkvA9 ARG 33 HG2 0.01 -0.01 0.05 -0.04 1.67 1.69 2kkvA9 ARG 33 HG3 0.02 -0.00 0.04 -0.04 1.67 1.68 2kkvA9 ARG 33 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.18 2kkvA9 ARG 33 HD3 0.01 -0.04 0.14 -0.04 3.22 3.28 2kkvA9 TYR 34 H 0.16 0.31 -0.30 -0.55 8.29 7.91 2kkvA9 TYR 34 HA -0.00 0.04 0.47 -0.75 4.56 4.32 2kkvA9 TYR 34 HB2 -0.02 0.05 0.09 -0.04 3.06 3.13 2kkvA9 TYR 34 HB3 0.01 0.14 0.11 -0.04 2.98 3.20 2kkvA9 TYR 34 HD2 -0.03 0.04 -0.09 -0.04 7.15 7.03 2kkvA9 TYR 34 HE2 -0.22 0.00 -0.04 -0.04 6.85 6.56 2kkvA9 LEU 35 H 0.15 0.44 -0.37 -0.55 8.37 8.03 2kkvA9 LEU 35 HA -0.05 -0.03 0.39 -0.75 4.35 3.90 2kkvA9 LEU 35 HB2 0.03 0.04 0.14 -0.04 1.64 1.80 2kkvA9 LEU 35 HB3 0.01 0.30 0.21 -0.04 1.64 2.12 2kkvA9 LEU 35 HG -0.09 0.06 -0.24 -0.04 1.64 1.34 2kkvA9 LEU 35 HD13 -0.46 -0.03 -0.03 -0.04 0.93 0.37 2kkvA9 LEU 35 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 2kkvA9 GLU 36 H -0.01 0.32 -0.26 -0.55 8.60 8.11 2kkvA9 GLU 36 HA -0.02 0.05 0.28 -0.75 4.29 3.84 2kkvA9 GLU 36 HB2 -0.01 0.17 0.13 -0.04 2.09 2.33 2kkvA9 GLU 36 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 2kkvA9 GLU 36 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.28 2kkvA9 GLU 36 HG3 -0.01 0.21 0.11 -0.04 2.34 2.61 2kkvA9 LEU 37 H -0.08 0.23 -0.52 -0.55 8.37 7.45 2kkvA9 LEU 37 HA -0.06 0.11 0.54 -0.75 4.35 4.18 2kkvA9 LEU 37 HB2 -0.14 0.04 0.11 -0.04 1.64 1.62 2kkvA9 LEU 37 HB3 -0.07 -0.06 -0.01 -0.04 1.64 1.47 2kkvA9 LEU 37 HG -0.03 0.15 0.00 -0.04 1.64 1.71 2kkvA9 LEU 37 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.82 2kkvA9 LEU 37 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 2kkvA9 TYR 38 H -0.17 0.55 0.05 -0.55 8.29 8.16 2kkvA9 TYR 38 HA -0.22 0.09 0.44 -0.75 4.56 4.11 2kkvA9 TYR 38 HB2 -0.85 -0.03 0.07 -0.04 3.06 2.22 2kkvA9 TYR 38 HB3 -0.53 0.04 0.01 -0.04 2.98 2.46 2kkvA9 TYR 38 HD2 -0.13 0.02 -0.05 -0.04 7.15 6.95 2kkvA9 TYR 38 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 2kkvA9 ILE 39 H -0.14 0.44 -0.30 -0.55 8.25 7.70 2kkvA9 ILE 39 HA -0.34 0.05 0.96 -0.75 4.18 4.10 2kkvA9 ILE 39 HB -0.33 0.13 0.11 -0.04 1.89 1.77 2kkvA9 ILE 39 HG12 -0.13 0.06 -0.22 -0.04 1.49 1.16 2kkvA9 ILE 39 HG13 -0.04 -0.08 -0.36 -0.04 1.21 0.69 2kkvA9 ILE 39 HG23 -1.22 -0.02 -0.11 -0.04 0.93 -0.46 2kkvA9 ILE 39 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.65 2kkvA9 PHE 40 H -0.20 0.13 0.08 -0.55 8.34 7.79 2kkvA9 PHE 40 HA 0.05 -0.07 0.23 -0.75 4.62 4.08 2kkvA9 PHE 40 HB2 -0.04 0.35 0.12 -0.04 3.15 3.54 2kkvA9 PHE 40 HB3 0.08 -0.17 -0.05 -0.04 3.06 2.89 2kkvA9 PHE 40 HD2 0.00 0.03 -0.11 -0.04 7.28 7.17 2kkvA9 PHE 40 HE2 0.05 -0.00 -0.08 -0.04 7.38 7.30 2kkvA9 PHE 40 HZ 0.29 -0.00 -0.11 -0.04 7.32 7.45 2kkvA9 PRO 41 HA -0.03 0.27 0.27 -0.51 4.44 4.44 2kkvA9 PRO 41 HB2 -0.16 -0.05 0.03 -0.04 2.28 2.06 2kkvA9 PRO 41 HB3 -0.13 0.14 0.03 -0.04 2.02 2.03 2kkvA9 PRO 41 HG2 -0.10 0.03 0.00 -0.04 2.03 1.92 2kkvA9 PRO 41 HG3 -0.12 0.24 -0.15 -0.04 2.03 1.96 2kkvA9 PRO 41 HD2 0.03 -0.01 0.13 -0.04 3.68 3.79 2kkvA9 PRO 41 HD3 -0.05 -0.05 0.05 -0.04 3.65 3.56 2kkvA9 HIS 42 H 0.09 0.13 0.01 -0.55 8.41 8.10 2kkvA9 HIS 42 HA 0.02 0.26 0.81 -0.75 4.63 4.96 2kkvA9 HIS 42 HB2 0.02 -0.02 0.08 -0.04 3.26 3.30 2kkvA9 HIS 42 HB3 0.02 0.00 0.08 -0.04 3.20 3.26 2kkvA9 HIS 42 HD2 0.01 0.05 0.05 -0.04 6.97 7.04 2kkvA9 HIS 42 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 2kkvA9 ILE 43 H 0.18 0.09 -0.45 -0.55 8.25 7.52 2kkvA9 ILE 43 HA 0.09 0.25 0.87 -0.75 4.18 4.63 2kkvA9 ILE 43 HB 0.05 0.00 0.16 -0.04 1.89 2.06 2kkvA9 ILE 43 HG12 0.23 -0.12 -0.03 -0.04 1.49 1.53 2kkvA9 ILE 43 HG13 0.42 0.06 -0.19 -0.04 1.21 1.47 2kkvA9 ILE 43 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 2kkvA9 ILE 43 HD13 0.23 0.02 -0.01 -0.04 0.88 1.08 2kkvA9 GLY 44 H 0.13 0.28 -0.21 -0.55 8.43 8.08 2kkvA9 GLY 44 HA2 -0.07 0.09 0.61 -0.51 4.01 4.12 2kkvA9 GLY 44 HA3 0.06 0.28 0.38 -0.51 4.01 4.21 2kkvA9 SER 45 H 0.06 0.08 -0.42 -0.55 8.46 7.63 2kkvA9 SER 45 HA -0.03 0.22 0.76 -0.75 4.49 4.69 2kkvA9 SER 45 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2kkvA9 SER 45 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 2kkvA9 SER 46 H 0.12 0.14 -0.24 -0.55 8.46 7.93 2kkvA9 SER 46 HA -0.01 0.13 0.67 -0.75 4.49 4.53 2kkvA9 SER 46 HB2 0.02 0.03 0.08 -0.04 3.95 4.05 2kkvA9 SER 46 HB3 -0.03 0.12 0.11 -0.04 3.93 4.09 2kkvA9 ASP 47 H -0.06 0.14 0.16 -0.55 8.40 8.08 2kkvA9 ASP 47 HA -0.15 0.05 0.49 -0.75 4.63 4.26 2kkvA9 ASP 47 HB2 -0.16 0.00 0.08 -0.04 2.71 2.59 2kkvA9 ASP 47 HB3 -0.46 -0.01 0.12 -0.04 2.70 2.32 2kkvA9 ILE 48 H -0.21 0.53 0.31 -0.55 8.25 8.32 2kkvA9 ILE 48 HA 0.03 0.08 0.31 -0.75 4.18 3.85 2kkvA9 ILE 48 HB -0.01 -0.08 -0.30 -0.04 1.89 1.46 2kkvA9 ILE 48 HG12 0.07 0.01 -0.15 -0.04 1.49 1.39 2kkvA9 ILE 48 HG13 0.07 -0.05 0.01 -0.04 1.21 1.20 2kkvA9 ILE 48 HG23 0.10 0.10 -0.08 -0.04 0.93 1.01 2kkvA9 ILE 48 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.68 2kkvA9 ARG 49 H -0.05 0.07 -0.14 -0.55 8.46 7.78 2kkvA9 ARG 49 HA 0.08 0.08 0.39 -0.75 4.34 4.14 2kkvA9 ARG 49 HB2 0.06 -0.05 0.04 -0.04 1.90 1.91 2kkvA9 ARG 49 HB3 0.08 0.01 0.08 -0.04 1.80 1.93 2kkvA9 ARG 49 HG2 0.22 0.20 0.05 -0.04 1.67 2.09 2kkvA9 ARG 49 HG3 0.45 -0.07 0.05 -0.04 1.67 2.07 2kkvA9 ARG 49 HD2 0.25 -0.06 0.03 -0.04 3.22 3.39 2kkvA9 ARG 49 HD3 0.14 -0.03 0.05 -0.04 3.22 3.34 2kkvA9 GLN 50 H -0.05 0.09 -0.64 -0.55 8.47 7.32 2kkvA9 GLN 50 HA -0.03 0.23 0.92 -0.75 4.36 4.72 2kkvA9 GLN 50 HB2 -0.03 -0.00 -0.05 -0.04 2.15 2.02 2kkvA9 GLN 50 HB3 -0.05 -0.06 0.12 -0.04 2.02 1.99 2kkvA9 GLN 50 HG2 -0.04 -0.02 0.00 -0.04 2.40 2.30 2kkvA9 GLN 50 HG3 -0.06 -0.02 -0.05 -0.04 2.39 2.22 2kkvA9 GLN 50 HE21 -0.06 0.04 -0.44 -0.04 6.97 6.48 2kkvA9 GLN 50 HE22 -0.04 -0.02 -0.07 -0.04 7.69 7.52 2kkvA9 LEU 51 H -0.06 0.24 -0.25 -0.55 8.37 7.75 2kkvA9 LEU 51 HA -0.22 0.11 0.72 -0.75 4.35 4.20 2kkvA9 LEU 51 HB2 -0.09 0.18 0.07 -0.04 1.64 1.76 2kkvA9 LEU 51 HB3 -0.09 -0.06 0.01 -0.04 1.64 1.46 2kkvA9 LEU 51 HG -0.16 -0.02 0.02 -0.04 1.64 1.43 2kkvA9 LEU 51 HD13 -0.25 -0.06 0.05 -0.04 0.93 0.63 2kkvA9 LEU 51 HD23 -0.62 0.01 0.01 -0.04 0.89 0.26 2kkvA9 LYS 52 H -0.18 0.12 0.17 -0.55 8.42 7.97 2kkvA9 LYS 52 HA -0.07 0.13 0.59 -0.75 4.32 4.22 2kkvA9 LYS 52 HB2 -0.06 0.01 0.09 -0.04 1.87 1.87 2kkvA9 LYS 52 HB3 -0.05 -0.10 0.13 -0.04 1.79 1.73 2kkvA9 LYS 52 HG2 -0.11 0.05 0.06 -0.04 1.46 1.42 2kkvA9 LYS 52 HG3 -0.06 0.01 0.03 -0.04 1.46 1.39 2kkvA9 LYS 52 HD2 -0.11 -0.04 -0.01 -0.04 1.69 1.48 2kkvA9 LYS 52 HD3 -0.09 0.04 -0.23 -0.04 1.68 1.36 2kkvA9 LYS 52 HE2 -0.07 -0.00 -0.06 -0.04 2.99 2.81 2kkvA9 LYS 52 HE3 -0.07 0.09 -0.04 -0.04 2.99 2.92 2kkvA9 THR 53 H 0.02 0.09 0.14 -0.55 8.28 7.98 2kkvA9 THR 53 HA 0.03 0.24 0.60 -0.75 4.39 4.51 2kkvA9 THR 53 HB 0.30 -0.06 0.14 -0.04 4.32 4.66 2kkvA9 THR 53 HG23 0.05 -0.01 0.14 -0.04 1.22 1.36 2kkvA9 SER 54 H 0.05 0.23 0.14 -0.55 8.46 8.32 2kkvA9 SER 54 HA 0.02 0.10 0.29 -0.75 4.49 4.15 2kkvA9 SER 54 HB2 -0.06 -0.00 0.05 -0.04 3.95 3.90 2kkvA9 SER 54 HB3 -0.02 0.12 0.15 -0.04 3.93 4.14 2kkvA9 HIS 55 H 0.21 -0.02 -0.97 -0.55 8.41 7.09 2kkvA9 HIS 55 HA -0.00 0.12 0.45 -0.75 4.63 4.44 2kkvA9 HIS 55 HB2 -0.02 -0.01 0.02 -0.04 3.26 3.21 2kkvA9 HIS 55 HB3 -0.01 0.07 0.03 -0.04 3.20 3.24 2kkvA9 HIS 55 HD2 -0.01 0.04 0.02 -0.04 6.97 6.97 2kkvA9 HIS 55 HE1 -0.01 0.03 0.01 -0.04 7.75 7.74 2kkvA9 LEU 56 H 0.09 0.49 -0.15 -0.55 8.37 8.25 2kkvA9 LEU 56 HA 0.06 0.12 0.48 -0.75 4.35 4.26 2kkvA9 LEU 56 HB2 0.07 -0.03 0.06 -0.04 1.64 1.70 2kkvA9 LEU 56 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 2kkvA9 LEU 56 HG 0.03 0.35 -0.01 -0.04 1.64 1.97 2kkvA9 LEU 56 HD13 0.06 0.00 -0.29 -0.04 0.93 0.67 2kkvA9 LEU 56 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 2kkvA9 LEU 57 H 0.04 0.25 -0.60 -0.55 8.37 7.51 2kkvA9 LEU 57 HA 0.03 0.06 0.47 -0.75 4.35 4.15 2kkvA9 LEU 57 HB2 0.02 -0.07 0.03 -0.04 1.64 1.58 2kkvA9 LEU 57 HB3 0.00 0.27 0.11 -0.04 1.64 1.99 2kkvA9 LEU 57 HG 0.01 -0.03 -0.08 -0.04 1.64 1.49 2kkvA9 LEU 57 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2kkvA9 LEU 57 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 2kkvA9 ALA 58 H 0.02 0.26 -0.39 -0.55 8.40 7.74 2kkvA9 ALA 58 HA -0.00 0.05 0.34 -0.75 4.34 3.97 2kkvA9 ALA 58 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 2kkvA9 PRO 59 HA 0.01 0.08 0.46 -0.51 4.44 4.48 2kkvA9 PRO 59 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 2kkvA9 PRO 59 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2kkvA9 PRO 59 HG2 0.07 0.02 0.06 -0.04 2.03 2.15 2kkvA9 PRO 59 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 2kkvA9 PRO 59 HD2 0.04 0.38 -0.25 -0.04 3.68 3.81 2kkvA9 PRO 59 HD3 0.04 0.16 0.09 -0.04 3.65 3.90 2kkvA9 ILE 60 H 0.00 0.26 -0.39 -0.55 8.25 7.57 2kkvA9 ILE 60 HA -0.06 0.08 0.45 -0.75 4.18 3.89 2kkvA9 ILE 60 HB 0.00 0.13 0.11 -0.04 1.89 2.09 2kkvA9 ILE 60 HG12 0.01 0.14 0.11 -0.04 1.49 1.71 2kkvA9 ILE 60 HG13 0.02 -0.01 0.03 -0.04 1.21 1.20 2kkvA9 ILE 60 HG23 -0.03 -0.01 0.00 -0.04 0.93 0.85 2kkvA9 ILE 60 HD13 -0.08 -0.02 -0.01 -0.04 0.88 0.74 2kkvA9 LYS 61 H -0.00 0.41 -0.39 -0.55 8.42 7.88 2kkvA9 LYS 61 HA 0.01 -0.01 0.36 -0.75 4.32 3.93 2kkvA9 LYS 61 HB2 -0.00 0.15 0.17 -0.04 1.87 2.15 2kkvA9 LYS 61 HB3 -0.00 0.05 0.05 -0.04 1.79 1.85 2kkvA9 LYS 61 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2kkvA9 LYS 61 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 2kkvA9 LYS 61 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2kkvA9 LYS 61 HD3 0.01 -0.14 0.13 -0.04 1.68 1.64 2kkvA9 LYS 61 HE2 -0.01 0.06 0.05 -0.04 2.99 3.05 2kkvA9 LYS 61 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 2kkvA9 GLU 62 H -0.01 0.35 -0.46 -0.55 8.60 7.93 2kkvA9 GLU 62 HA 0.00 0.04 0.48 -0.75 4.29 4.05 2kkvA9 GLU 62 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 2kkvA9 GLU 62 HB3 -0.02 0.19 0.09 -0.04 1.99 2.21 2kkvA9 GLU 62 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2kkvA9 GLU 62 HG3 -0.00 -0.02 -0.07 -0.04 2.34 2.21 2kkvA9 VAL 63 H -0.02 0.35 -0.46 -0.55 8.24 7.56 2kkvA9 VAL 63 HA -0.00 0.07 0.27 -0.75 4.13 3.72 2kkvA9 VAL 63 HB -0.03 0.18 0.13 -0.04 2.12 2.36 2kkvA9 VAL 63 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2kkvA9 VAL 63 HG23 -0.16 0.02 0.06 -0.04 0.95 0.83 2kkvA9 ASP 64 H 0.02 0.31 -0.22 -0.55 8.40 7.96 2kkvA9 ASP 64 HA 0.08 0.02 0.05 -0.75 4.63 4.03 2kkvA9 ASP 64 HB2 0.12 -0.07 0.06 -0.04 2.71 2.78 2kkvA9 ASP 64 HB3 0.06 -0.03 0.00 -0.04 2.70 2.69 2kkvA9 THR 65 H 0.04 0.42 -0.20 -0.55 8.28 7.99 2kkvA9 THR 65 HA 0.07 0.06 0.40 -0.75 4.39 4.16 2kkvA9 THR 65 HB 0.02 -0.00 0.16 -0.04 4.32 4.46 2kkvA9 THR 65 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 2kkvA9 SER 66 H 0.03 0.53 -0.06 -0.55 8.46 8.41 2kkvA9 SER 66 HA 0.03 0.10 0.53 -0.75 4.49 4.39 2kkvA9 SER 66 HB2 0.01 0.18 0.12 -0.04 3.95 4.22 2kkvA9 SER 66 HB3 0.02 -0.06 0.19 -0.04 3.93 4.03 2kkvA9 GLY 67 H 0.04 0.14 -1.09 -0.55 8.43 6.98 2kkvA9 GLY 67 HA2 0.01 0.07 0.53 -0.51 4.01 4.12 2kkvA9 GLY 67 HA3 0.03 -0.02 0.36 -0.51 4.01 3.87 2kkvA9 LYS 68 H 0.02 0.19 0.12 -0.55 8.42 8.20 2kkvA9 LYS 68 HA -0.15 0.13 0.68 -0.75 4.32 4.22 2kkvA9 LYS 68 HB2 0.02 0.08 0.23 -0.04 1.87 2.15 2kkvA9 LYS 68 HB3 -0.03 -0.28 0.17 -0.04 1.79 1.60 2kkvA9 LYS 68 HG2 -0.04 -0.01 0.06 -0.04 1.46 1.43 2kkvA9 LYS 68 HG3 -0.07 0.07 0.02 -0.04 1.46 1.44 2kkvA9 LYS 68 HD2 0.01 0.01 0.06 -0.04 1.69 1.72 2kkvA9 LYS 68 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 2kkvA9 LYS 68 HE2 -0.02 0.06 -0.09 -0.04 2.99 2.90 2kkvA9 LYS 68 HE3 0.01 -0.11 0.10 -0.04 2.99 2.94 2kkvA9 HIS 69 H -0.32 0.46 0.31 -0.55 8.41 8.31 2kkvA9 HIS 69 HA 0.02 -0.03 0.51 -0.75 4.63 4.38 2kkvA9 HIS 69 HB2 0.01 -0.06 0.06 -0.04 3.26 3.23 2kkvA9 HIS 69 HB3 0.01 0.41 0.11 -0.04 3.20 3.68 2kkvA9 HIS 69 HD2 0.01 -0.03 -0.17 -0.04 6.97 6.73 2kkvA9 HIS 69 HE1 0.01 0.02 0.06 -0.04 7.75 7.80 2kkvA9 ASP 70 H -0.23 0.10 -0.16 -0.55 8.40 7.57 2kkvA9 ASP 70 HA 0.11 0.13 0.43 -0.75 4.63 4.54 2kkvA9 ASP 70 HB2 -0.04 0.05 0.11 -0.04 2.71 2.79 2kkvA9 ASP 70 HB3 -0.05 -0.05 0.09 -0.04 2.70 2.65 2kkvA9 VAL 71 H -0.01 0.08 -0.16 -0.55 8.24 7.60 2kkvA9 VAL 71 HA 0.03 0.10 0.43 -0.75 4.13 3.94 2kkvA9 VAL 71 HB 0.04 0.08 0.10 -0.04 2.12 2.29 2kkvA9 VAL 71 HG13 0.05 0.01 -0.05 -0.04 0.97 0.94 2kkvA9 VAL 71 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 2kkvA9 ALA 72 H 0.05 0.58 -0.12 -0.55 8.40 8.37 2kkvA9 ALA 72 HA 0.07 0.04 0.31 -0.75 4.34 4.00 2kkvA9 ALA 72 HB3 0.05 0.03 -0.05 -0.04 1.41 1.40 2kkvA9 GLN 73 H 0.06 0.43 -0.37 -0.55 8.47 8.04 2kkvA9 GLN 73 HA 0.04 0.02 0.48 -0.75 4.36 4.14 2kkvA9 GLN 73 HB2 0.06 0.25 0.18 -0.04 2.15 2.60 2kkvA9 GLN 73 HB3 0.05 0.06 0.07 -0.04 2.02 2.15 2kkvA9 GLN 73 HG2 0.03 -0.00 0.00 -0.04 2.40 2.39 2kkvA9 GLN 73 HG3 0.03 -0.04 -0.04 -0.04 2.39 2.30 2kkvA9 GLN 73 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 2kkvA9 GLN 73 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2kkvA9 ARG 74 H 0.04 0.33 -0.19 -0.55 8.46 8.09 2kkvA9 ARG 74 HA 0.02 0.03 0.48 -0.75 4.34 4.12 2kkvA9 ARG 74 HB2 0.04 0.16 0.15 -0.04 1.90 2.21 2kkvA9 ARG 74 HB3 0.03 -0.04 0.05 -0.04 1.80 1.81 2kkvA9 ARG 74 HG2 0.02 -0.05 0.07 -0.04 1.67 1.67 2kkvA9 ARG 74 HG3 0.03 0.32 0.24 -0.04 1.67 2.22 2kkvA9 ARG 74 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 2kkvA9 ARG 74 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2kkvA9 LEU 75 H 0.05 0.47 -0.25 -0.55 8.37 8.10 2kkvA9 LEU 75 HA 0.08 0.03 0.28 -0.75 4.35 4.00 2kkvA9 LEU 75 HB2 0.06 0.05 0.10 -0.04 1.64 1.81 2kkvA9 LEU 75 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 2kkvA9 LEU 75 HG 0.09 0.23 -0.03 -0.04 1.64 1.90 2kkvA9 LEU 75 HD13 0.23 -0.02 -0.10 -0.04 0.93 1.00 2kkvA9 LEU 75 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.90 2kkvA9 GLN 76 H 0.04 0.53 -0.21 -0.55 8.47 8.28 2kkvA9 GLN 76 HA 0.05 0.04 0.52 -0.75 4.36 4.22 2kkvA9 GLN 76 HB2 0.03 -0.09 0.02 -0.04 2.15 2.07 2kkvA9 GLN 76 HB3 0.03 0.03 0.08 -0.04 2.02 2.11 2kkvA9 GLN 76 HG2 0.03 0.16 0.34 -0.04 2.40 2.89 2kkvA9 GLN 76 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 2kkvA9 GLN 76 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 2kkvA9 GLN 76 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.55 2kkvA9 GLN 77 H 0.03 0.46 -0.20 -0.55 8.47 8.22 2kkvA9 GLN 77 HA 0.02 0.01 0.36 -0.75 4.36 4.00 2kkvA9 GLN 77 HB2 0.00 0.26 0.10 -0.04 2.15 2.47 2kkvA9 GLN 77 HB3 -0.01 -0.07 0.08 -0.04 2.02 1.97 2kkvA9 GLN 77 HG2 0.01 -0.06 0.08 -0.04 2.40 2.38 2kkvA9 GLN 77 HG3 0.02 0.29 0.14 -0.04 2.39 2.80 2kkvA9 GLN 77 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2kkvA9 GLN 77 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 2kkvA9 ARG 78 H 0.06 0.32 -0.88 -0.55 8.46 7.41 2kkvA9 ARG 78 HA -0.12 0.03 0.31 -0.75 4.34 3.80 2kkvA9 ARG 78 HB2 0.53 -0.07 0.04 -0.04 1.90 2.36 2kkvA9 ARG 78 HB3 0.19 0.13 0.10 -0.04 1.80 2.18 2kkvA9 ARG 78 HG2 0.16 0.12 0.08 -0.04 1.67 1.99 2kkvA9 ARG 78 HG3 0.39 -0.11 -0.21 -0.04 1.67 1.69 2kkvA9 ARG 78 HD2 0.11 -0.08 -0.03 -0.04 3.22 3.18 2kkvA9 ARG 78 HD3 0.05 0.15 0.08 -0.04 3.22 3.46 2kkvA9 VAL 79 H 0.13 0.48 -0.33 -0.55 8.24 7.97 2kkvA9 VAL 79 HA 0.23 0.03 0.42 -0.75 4.13 4.06 2kkvA9 VAL 79 HB 0.08 0.06 0.02 -0.04 2.12 2.23 2kkvA9 VAL 79 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 2kkvA9 VAL 79 HG23 0.21 0.04 0.02 -0.04 0.95 1.18 2kkvA9 THR 80 H 0.05 0.27 -0.15 -0.55 8.28 7.90 2kkvA9 THR 80 HA 0.04 0.11 0.50 -0.75 4.39 4.28 2kkvA9 THR 80 HB 0.00 0.10 0.14 -0.04 4.32 4.52 2kkvA9 THR 80 HG23 0.01 -0.01 0.05 -0.04 1.22 1.22 2kkvA9 ALA 81 H -0.02 0.42 -0.26 -0.55 8.40 8.00 2kkvA9 ALA 81 HA -0.01 0.04 0.49 -0.75 4.34 4.12 2kkvA9 ALA 81 HB3 -0.39 0.06 0.08 -0.04 1.41 1.12 2kkvA9 ILE 82 H 0.15 0.59 -0.08 -0.55 8.25 8.36 2kkvA9 ILE 82 HA 0.38 0.01 0.37 -0.75 4.18 4.18 2kkvA9 ILE 82 HB 0.20 0.22 0.19 -0.04 1.89 2.45 2kkvA9 ILE 82 HG12 0.51 0.35 0.09 -0.04 1.49 2.40 2kkvA9 ILE 82 HG13 0.48 -0.07 -0.03 -0.04 1.21 1.55 2kkvA9 ILE 82 HG23 0.21 -0.03 -0.10 -0.04 0.93 0.97 2kkvA9 ILE 82 HD13 0.56 -0.01 -0.07 -0.04 0.88 1.32 2kkvA9 MET 83 H 0.12 0.50 -0.38 -0.55 8.47 8.16 2kkvA9 MET 83 HA 0.09 -0.02 0.28 -0.75 4.52 4.12 2kkvA9 MET 83 HB2 0.06 0.15 0.10 -0.04 2.15 2.42 2kkvA9 MET 83 HB3 0.05 0.13 -0.03 -0.04 2.03 2.14 2kkvA9 MET 83 HG2 0.03 -0.04 -0.18 -0.04 2.63 2.39 2kkvA9 MET 83 HG3 0.05 0.01 0.03 -0.04 2.56 2.61 2kkvA9 MET 83 HE3 0.03 0.02 -0.02 -0.04 2.10 2.09 2kkvA9 ARG 84 H 0.11 0.42 -0.36 -0.55 8.46 8.08 2kkvA9 ARG 84 HA 0.03 0.03 0.47 -0.75 4.34 4.12 2kkvA9 ARG 84 HB2 -0.01 0.05 0.13 -0.04 1.90 2.03 2kkvA9 ARG 84 HB3 -0.02 0.12 0.19 -0.04 1.80 2.04 2kkvA9 ARG 84 HG2 -0.20 -0.02 -0.17 -0.04 1.67 1.24 2kkvA9 ARG 84 HG3 -0.06 -0.04 0.05 -0.04 1.67 1.58 2kkvA9 ARG 84 HD2 -0.15 0.01 0.00 -0.04 3.22 3.05 2kkvA9 ARG 84 HD3 -0.11 -0.02 -0.01 -0.04 3.22 3.04 2kkvA9 TYR 85 H 0.36 0.55 0.01 -0.55 8.29 8.67 2kkvA9 TYR 85 HA 0.12 0.03 0.40 -0.75 4.56 4.36 2kkvA9 TYR 85 HB2 0.21 0.08 0.10 -0.04 3.06 3.41 2kkvA9 TYR 85 HB3 0.20 -0.02 0.02 -0.04 2.98 3.14 2kkvA9 TYR 85 HD2 0.11 0.25 0.04 -0.04 7.15 7.52 2kkvA9 TYR 85 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 2kkvA9 ALA 86 H 0.25 0.51 -0.43 -0.55 8.40 8.18 2kkvA9 ALA 86 HA 0.40 0.04 0.39 -0.75 4.34 4.42 2kkvA9 ALA 86 HB3 0.17 0.03 0.05 -0.04 1.41 1.62 2kkvA9 VAL 87 H 0.13 0.43 -0.21 -0.55 8.24 8.04 2kkvA9 VAL 87 HA 0.08 0.04 0.68 -0.75 4.13 4.18 2kkvA9 VAL 87 HB 0.04 0.11 0.20 -0.04 2.12 2.42 2kkvA9 VAL 87 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 2kkvA9 VAL 87 HG23 0.06 0.08 0.04 -0.04 0.95 1.08 2kkvA9 GLN 88 H 0.07 0.64 0.04 -0.55 8.47 8.68 2kkvA9 GLN 88 HA 0.02 0.02 0.36 -0.75 4.36 4.00 2kkvA9 GLN 88 HB2 0.03 0.03 0.14 -0.04 2.15 2.31 2kkvA9 GLN 88 HB3 0.01 -0.02 0.03 -0.04 2.02 1.99 2kkvA9 GLN 88 HG2 -0.05 -0.03 0.03 -0.04 2.40 2.30 2kkvA9 GLN 88 HG3 -0.05 0.12 0.04 -0.04 2.39 2.45 2kkvA9 GLN 88 HE21 -0.11 -0.01 -0.02 -0.04 6.97 6.79 2kkvA9 GLN 88 HE22 -0.24 -0.02 -0.04 -0.04 7.69 7.35 2kkvA9 ASN 89 H 0.16 0.25 -0.55 -0.55 8.53 7.85 2kkvA9 ASN 89 HA 0.02 0.18 0.82 -0.75 4.76 5.02 2kkvA9 ASN 89 HB2 0.42 0.07 -0.01 -0.04 2.88 3.32 2kkvA9 ASN 89 HB3 0.03 -0.03 0.08 -0.04 2.79 2.83 2kkvA9 ASN 89 HD21 0.30 0.44 0.06 -0.04 7.03 7.78 2kkvA9 ASN 89 HD22 0.25 -0.07 -0.06 -0.04 7.74 7.81 2kkvA9 ASP 90 H 0.04 0.21 -0.49 -0.55 8.40 7.62 2kkvA9 ASP 90 HA 0.01 0.01 0.42 -0.75 4.63 4.31 2kkvA9 ASP 90 HB2 -0.11 0.11 -0.11 -0.04 2.71 2.56 2kkvA9 ASP 90 HB3 -0.06 -0.05 0.11 -0.04 2.70 2.66 2kkvA9 TYR 91 H 0.19 0.62 0.23 -0.55 8.29 8.77 2kkvA9 TYR 91 HA 0.07 0.22 0.93 -0.75 4.56 5.02 2kkvA9 TYR 91 HB2 0.11 -0.04 0.12 -0.04 3.06 3.21 2kkvA9 TYR 91 HB3 0.16 -0.13 -0.07 -0.04 2.98 2.90 2kkvA9 TYR 91 HD2 0.15 -0.03 -0.05 -0.04 7.15 7.18 2kkvA9 TYR 91 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.81 2kkvA9 ILE 92 H 0.18 0.12 0.10 -0.55 8.25 8.10 2kkvA9 ILE 92 HA 0.13 0.14 0.63 -0.75 4.18 4.32 2kkvA9 ILE 92 HB 0.07 -0.03 0.18 -0.04 1.89 2.07 2kkvA9 ILE 92 HG12 0.14 -0.08 -0.07 -0.04 1.49 1.44 2kkvA9 ILE 92 HG13 0.08 -0.01 -0.18 -0.04 1.21 1.05 2kkvA9 ILE 92 HG23 0.11 -0.01 -0.11 -0.04 0.93 0.87 2kkvA9 ILE 92 HD13 0.07 0.11 0.05 -0.04 0.88 1.07 2kkvA9 ASP 93 H 0.06 0.17 0.22 -0.55 8.40 8.30 2kkvA9 ASP 93 HA 0.04 0.23 0.86 -0.75 4.63 5.00 2kkvA9 ASP 93 HB2 0.03 -0.01 0.08 -0.04 2.71 2.78 2kkvA9 ASP 93 HB3 0.03 -0.00 0.17 -0.04 2.70 2.85 2kkvA9 SER 94 H 0.04 0.14 0.04 -0.55 8.46 8.14 2kkvA9 SER 94 HA 0.02 0.15 0.59 -0.75 4.49 4.49 2kkvA9 SER 94 HB2 0.02 0.12 -0.17 -0.04 3.95 3.87 2kkvA9 SER 94 HB3 0.01 0.00 -0.02 -0.04 3.93 3.88 2kkvA9 ASN 95 H 0.02 0.19 0.01 -0.55 8.53 8.21 2kkvA9 ASN 95 HA 0.02 0.24 0.93 -0.75 4.76 5.19 2kkvA9 ASN 95 HB2 0.02 0.01 0.14 -0.04 2.88 3.01 2kkvA9 ASN 95 HB3 0.02 -0.04 0.03 -0.04 2.79 2.75 2kkvA9 ASN 95 HD21 0.03 0.08 -0.19 -0.04 7.03 6.92 2kkvA9 ASN 95 HD22 0.02 -0.05 -0.16 -0.04 7.74 7.51 2kkvA9 PRO 96 HA 0.01 0.09 0.46 -0.51 4.44 4.49 2kkvA9 PRO 96 HB2 -0.01 0.13 -0.20 -0.04 2.28 2.16 2kkvA9 PRO 96 HB3 -0.00 -0.01 -0.09 -0.04 2.02 1.87 2kkvA9 PRO 96 HG2 -0.03 0.11 -0.07 -0.04 2.03 2.00 2kkvA9 PRO 96 HG3 -0.01 0.03 -0.08 -0.04 2.03 1.94 2kkvA9 PRO 96 HD2 0.00 0.05 0.13 -0.04 3.68 3.82 2kkvA9 PRO 96 HD3 0.01 0.35 -0.35 -0.04 3.65 3.62 2kkvA9 ALA 97 H 0.01 0.23 -0.13 -0.55 8.40 7.96 2kkvA9 ALA 97 HA 0.01 0.05 0.41 -0.75 4.34 4.06 2kkvA9 ALA 97 HB3 0.01 0.06 -0.09 -0.04 1.41 1.34 2kkvA9 SER 98 H 0.01 0.24 -0.78 -0.55 8.46 7.39 2kkvA9 SER 98 HA 0.02 0.11 0.39 -0.75 4.49 4.25 2kkvA9 SER 98 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2kkvA9 SER 98 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2kkvA9 ASP 99 H 0.01 0.06 -0.15 -0.55 8.40 7.77 2kkvA9 ASP 99 HA 0.01 0.27 0.86 -0.75 4.63 5.02 2kkvA9 ASP 99 HB2 0.01 0.08 0.02 -0.04 2.71 2.77 2kkvA9 ASP 99 HB3 0.01 -0.12 0.14 -0.04 2.70 2.69 2kkvA9 MET 100 H 0.01 0.12 0.03 -0.55 8.47 8.08 2kkvA9 MET 100 HA 0.01 -0.05 0.33 -0.75 4.52 4.06 2kkvA9 MET 100 HB2 0.02 -0.06 -0.22 -0.04 2.15 1.85 2kkvA9 MET 100 HB3 0.02 0.30 -0.03 -0.04 2.03 2.28 2kkvA9 MET 100 HG2 0.02 0.06 -0.33 -0.04 2.63 2.34 2kkvA9 MET 100 HG3 0.02 -0.12 -0.10 -0.04 2.56 2.32 2kkvA9 MET 100 HE3 0.05 -0.02 -0.06 -0.04 2.10 2.04 2kkvA9 ALA 101 H 0.01 0.81 -0.12 -0.55 8.40 8.55 2kkvA9 ALA 101 HA 0.01 0.05 0.23 -0.75 4.34 3.88 2kkvA9 ALA 101 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 2kkvA9 GLY 102 H 0.00 0.01 -0.37 -0.55 8.43 7.52 2kkvA9 GLY 102 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.69 2kkvA9 GLY 102 HA3 -0.01 0.10 0.43 -0.51 4.01 4.02 2kkvA9 ALA 103 H -0.01 0.30 0.12 -0.55 8.40 8.27 2kkvA9 ALA 103 HA -0.01 0.09 0.83 -0.75 4.34 4.50 2kkvA9 ALA 103 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 2kkvA9 LEU 104 H -0.00 0.14 -0.09 -0.55 8.37 7.87 2kkvA9 LEU 104 HA -0.01 0.12 0.40 -0.75 4.35 4.11 2kkvA9 LEU 104 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 2kkvA9 LEU 104 HB3 -0.01 -0.14 0.07 -0.04 1.64 1.52 2kkvA9 LEU 104 HG -0.01 0.03 0.01 -0.04 1.64 1.63 2kkvA9 LEU 104 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2kkvA9 LEU 104 HD23 -0.05 0.00 -0.21 -0.04 0.89 0.59 2kkvA9 SER 105 H -0.01 -0.02 -0.19 -0.55 8.46 7.69 2kkvA9 SER 105 HA -0.02 0.18 0.41 -0.75 4.49 4.30 2kkvA9 SER 105 HB2 -0.04 0.16 -0.14 -0.04 3.95 3.89 2kkvA9 SER 105 HB3 -0.03 -0.10 0.00 -0.04 3.93 3.76 2kkvA9 THR 106 H -0.02 0.19 0.05 -0.55 8.28 7.95 2kkvA9 THR 106 HA -0.02 0.17 0.83 -0.75 4.39 4.62 2kkvA9 THR 106 HB -0.05 0.01 -0.21 -0.04 4.32 4.03 2kkvA9 THR 106 HG23 -0.04 0.02 -0.18 -0.04 1.22 0.98 2kkvA9 THR 107 H -0.01 0.19 0.07 -0.55 8.28 7.98 2kkvA9 THR 107 HA 0.01 0.16 0.79 -0.75 4.39 4.60 2kkvA9 THR 107 HB -0.00 0.05 0.00 -0.04 4.32 4.33 2kkvA9 THR 107 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 2kkvA9 LYS 108 H -0.02 0.11 0.07 -0.55 8.42 8.02 2kkvA9 LYS 108 HA -0.04 0.16 0.76 -0.75 4.32 4.45 2kkvA9 LYS 108 HB2 -0.02 0.07 -0.06 -0.04 1.87 1.81 2kkvA9 LYS 108 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 2kkvA9 LYS 108 HG2 -0.05 0.08 -0.41 -0.04 1.46 1.03 2kkvA9 LYS 108 HG3 -0.04 0.01 -0.06 -0.04 1.46 1.33 2kkvA9 LYS 108 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.57 2kkvA9 LYS 108 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2kkvA9 LYS 108 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.89 2kkvA9 LYS 108 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.84 2kkvA9 ALA 109 H -0.11 0.13 -0.10 -0.55 8.40 7.76 2kkvA9 ALA 109 HA -0.08 0.13 0.48 -0.75 4.34 4.12 2kkvA9 ALA 109 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.24 2kkvA9 ARG 110 H -0.32 0.22 0.04 -0.55 8.46 7.84 2kkvA9 ARG 110 HA -0.15 0.04 0.52 -0.75 4.34 4.00 2kkvA9 ARG 110 HB2 -0.10 0.17 -0.19 -0.04 1.90 1.74 2kkvA9 ARG 110 HB3 -0.15 -0.01 -0.04 -0.04 1.80 1.56 2kkvA9 ARG 110 HG2 -0.08 0.05 -0.32 -0.04 1.67 1.27 2kkvA9 ARG 110 HG3 -0.07 -0.01 -0.05 -0.04 1.67 1.50 2kkvA9 ARG 110 HD2 -0.06 0.01 -0.06 -0.04 3.22 3.07 2kkvA9 ARG 110 HD3 -0.06 -0.01 -0.08 -0.04 3.22 3.03 2kkvA9 HIS 111 H -0.15 0.12 0.07 -0.55 8.41 7.92 2kkvA9 HIS 111 HA -0.04 0.16 0.64 -0.75 4.63 4.65 2kkvA9 HIS 111 HB2 -0.42 -0.05 0.08 -0.04 3.26 2.83 2kkvA9 HIS 111 HB3 -0.03 0.04 0.01 -0.04 3.20 3.18 2kkvA9 HIS 111 HD2 0.00 -0.01 0.12 -0.04 6.97 7.04 2kkvA9 HIS 111 HE1 -0.04 0.03 -0.05 -0.04 7.75 7.65 2kkvA9 TYR 112 H -0.35 0.17 0.22 -0.55 8.29 7.78 2kkvA9 TYR 112 HA -0.00 0.15 0.62 -0.75 4.56 4.58 2kkvA9 TYR 112 HB2 0.02 0.05 0.02 -0.04 3.06 3.11 2kkvA9 TYR 112 HB3 0.02 0.07 -0.06 -0.04 2.98 2.97 2kkvA9 TYR 112 HD2 0.02 0.21 -0.19 -0.04 7.15 7.15 2kkvA9 TYR 112 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 2kkvA9 PRO 113 HA 0.04 0.09 0.41 -0.51 4.44 4.47 2kkvA9 PRO 113 HB2 0.08 -0.13 0.04 -0.04 2.28 2.22 2kkvA9 PRO 113 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2kkvA9 PRO 113 HG2 0.13 0.01 -0.25 -0.04 2.03 1.88 2kkvA9 PRO 113 HG3 -0.08 0.08 -0.01 -0.04 2.03 1.98 2kkvA9 PRO 113 HD2 0.11 0.13 0.13 -0.04 3.68 4.02 2kkvA9 PRO 113 HD3 -0.00 0.15 0.10 -0.04 3.65 3.86 2kkvA9 LEU 114 H 0.07 0.09 0.09 -0.55 8.37 8.08 2kkvA9 LEU 114 HA 0.11 0.17 0.51 -0.75 4.35 4.39 2kkvA9 LEU 114 HB2 0.05 -0.00 0.14 -0.04 1.64 1.78 2kkvA9 LEU 114 HB3 0.06 -0.04 0.15 -0.04 1.64 1.76 2kkvA9 LEU 114 HG 0.04 -0.00 0.02 -0.04 1.64 1.66 2kkvA9 LEU 114 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 2kkvA9 LEU 114 HD23 0.05 0.01 0.03 -0.04 0.89 0.94 2kkvA9 GLU 115 H 0.09 0.08 0.01 -0.55 8.60 8.24 2kkvA9 GLU 115 HA 0.08 0.21 0.92 -0.75 4.29 4.74 2kkvA9 GLU 115 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 2kkvA9 GLU 115 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 2kkvA9 GLU 115 HG2 0.04 -0.05 -0.23 -0.04 2.34 2.06 2kkvA9 GLU 115 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 2kkvA9 HIS 116 H 0.15 0.27 -0.02 -0.55 8.41 8.26 2kkvA9 HIS 116 HA 0.07 0.12 0.37 -0.75 4.63 4.44 2kkvA9 HIS 116 HB2 0.07 -0.03 -0.26 -0.04 3.26 3.01 2kkvA9 HIS 116 HB3 0.07 0.04 -0.00 -0.04 3.20 3.26 2kkvA9 HIS 116 HD2 0.06 0.01 0.11 -0.04 6.97 7.11 2kkvA9 HIS 116 HE1 0.03 -0.01 0.03 -0.04 7.75 7.77 2kkvA9 HIS 117 H 0.08 0.09 -0.03 -0.55 8.41 8.01 2kkvA9 HIS 117 HA -0.10 0.18 0.83 -0.75 4.63 4.78 2kkvA9 HIS 117 HB2 -0.06 0.03 -0.13 -0.04 3.26 3.07 2kkvA9 HIS 117 HB3 -0.07 -0.00 0.17 -0.04 3.20 3.26 2kkvA9 HIS 117 HD2 -0.08 0.03 0.05 -0.04 6.97 6.93 2kkvA9 HIS 117 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.70 2kkvA9 HIS 118 H -0.39 0.20 0.03 -0.55 8.41 7.71 2kkvA9 HIS 118 HA -0.37 0.14 0.67 -0.75 4.63 4.32 2kkvA9 HIS 118 HB2 -0.15 0.03 -0.03 -0.04 3.26 3.08 2kkvA9 HIS 118 HB3 -0.16 -0.02 -0.06 -0.04 3.20 2.92 2kkvA9 HIS 118 HD2 -0.18 -0.00 -0.09 -0.04 6.97 6.66 2kkvA9 HIS 118 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.64 2kkvA9 HIS 119 H -0.31 0.26 0.21 -0.55 8.41 8.03 2kkvA9 HIS 119 HA -0.11 0.10 0.51 -0.75 4.63 4.38 2kkvA9 HIS 119 HB2 -0.23 -0.02 -0.01 -0.04 3.26 2.96 2kkvA9 HIS 119 HB3 -0.27 0.13 -0.03 -0.04 3.20 2.99 2kkvA9 HIS 119 HD2 -0.08 -0.03 -0.07 -0.04 6.97 6.75 2kkvA9 HIS 119 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 2kkvA9 HIS 120 H -0.02 0.31 0.13 -0.55 8.41 8.29 2kkvA9 HIS 120 HA -0.10 0.03 0.46 -0.75 4.63 4.26 2kkvA9 HIS 120 HB2 -0.02 0.12 -0.15 -0.04 3.26 3.18 2kkvA9 HIS 120 HB3 -0.02 0.02 -0.06 -0.04 3.20 3.11 2kkvA9 HIS 120 HD2 0.01 0.05 0.10 -0.04 6.97 7.08 2kkvA9 HIS 120 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 2kkvA9 HIS 121 H -0.57 0.12 0.04 -0.55 8.41 7.46 2kkvA9 HIS 121 HA -0.08 0.27 0.79 -0.75 4.63 4.85 2kkvA9 HIS 121 HB2 -0.17 0.01 0.09 -0.04 3.26 3.15 2kkvA9 HIS 121 HB3 -0.09 0.04 0.07 -0.04 3.20 3.18 2kkvA9 HIS 121 HD2 -0.04 0.05 -0.04 -0.04 6.97 6.89 2kkvA9 HIS 121 HE1 -0.09 0.02 -0.05 -0.04 7.75 7.58