============================================================================= 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 -14.190 8.668 0.613 -99.200 -91.000 PHE 9 1.000 -3.760 1.438 -0.680 -99.200 -91.000 TRP 16 1.040 -5.963 -5.778 -5.576 -99.200 -91.000 TRP6 16 1.020 -4.000 -6.542 -4.514 -99.200 -91.000 HIS 17 0.900 -4.367 -9.596 0.054 -99.200 -91.000 TRP 23 1.040 -13.724 -18.788 6.432 -99.200 -91.000 TRP6 23 1.020 -15.099 -17.190 5.375 -99.200 -91.000 HIS 27 0.900 -4.597 -13.493 10.790 -99.200 -91.000 TYR 34 0.840 4.567 -5.050 10.733 -99.200 -91.000 TYR 38 0.840 6.958 -1.263 10.278 -99.200 -91.000 PHE 40 1.000 -1.797 2.906 3.878 -99.200 -91.000 HIS 42 0.900 6.472 12.300 6.470 -99.200 -91.000 HIS 55 0.900 7.775 13.555 -5.548 -99.200 -91.000 HIS 69 0.900 17.315 -2.500 0.128 -99.200 -91.000 TYR 85 0.840 -9.843 -4.091 -9.149 -99.200 -91.000 TYR 91 0.840 -13.240 2.195 -9.304 -99.200 -91.000 HIS 111 0.900 37.897 -9.644 -4.811 -99.200 -91.000 TYR 112 0.840 30.150 -13.287 -3.821 -99.200 -91.000 HIS 116 0.900 34.782 -13.068 3.467 -99.200 -91.000 HIS 117 0.900 32.019 -20.764 3.146 -99.200 -91.000 HIS 118 0.900 32.961 -13.456 10.036 -99.200 -91.000 HIS 119 0.900 26.416 -10.696 5.559 -99.200 -91.000 HIS 120 0.900 32.970 -6.717 8.892 -99.200 -91.000 HIS 121 0.900 31.930 -6.381 1.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkvA4 MET 1 HA 0.02 -0.09 0.21 -0.75 4.52 3.90 2kkvA4 MET 1 HB2 -0.02 0.02 0.02 -0.04 2.15 2.13 2kkvA4 MET 1 HB3 -0.03 -0.01 0.01 -0.04 2.03 1.96 2kkvA4 MET 1 HG2 -0.09 -0.02 -0.39 -0.04 2.63 2.09 2kkvA4 MET 1 HG3 -0.09 -0.01 -0.05 -0.04 2.56 2.36 2kkvA4 MET 1 HE3 -0.19 -0.01 -0.08 -0.04 2.10 1.78 2kkvA4 GLU 2 H 0.04 0.12 0.08 -0.55 8.60 8.30 2kkvA4 GLU 2 HA 0.01 0.18 0.77 -0.75 4.29 4.50 2kkvA4 GLU 2 HB2 0.10 -0.01 0.22 -0.04 2.09 2.36 2kkvA4 GLU 2 HB3 0.05 -0.11 0.09 -0.04 1.99 1.98 2kkvA4 GLU 2 HG2 0.03 0.07 -0.00 -0.04 2.34 2.39 2kkvA4 GLU 2 HG3 0.05 0.04 -0.00 -0.04 2.34 2.38 2kkvA4 ASN 3 H -0.01 0.32 0.14 -0.55 8.53 8.44 2kkvA4 ASN 3 HA -0.05 0.10 0.74 -0.75 4.76 4.79 2kkvA4 ASN 3 HB2 -0.02 0.04 0.06 -0.04 2.88 2.92 2kkvA4 ASN 3 HB3 -0.03 0.04 0.13 -0.04 2.79 2.89 2kkvA4 ASN 3 HD21 -0.04 0.00 -0.08 -0.04 7.03 6.87 2kkvA4 ASN 3 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 2kkvA4 SER 4 H 0.01 -0.02 -0.40 -0.55 8.46 7.50 2kkvA4 SER 4 HA 0.01 0.14 0.45 -0.75 4.49 4.34 2kkvA4 SER 4 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 2kkvA4 SER 4 HB3 0.03 -0.17 0.13 -0.04 3.93 3.88 2kkvA4 GLY 5 H 0.03 0.00 -0.00 -0.55 8.43 7.92 2kkvA4 GLY 5 HA2 0.02 0.23 0.70 -0.51 4.01 4.44 2kkvA4 GLY 5 HA3 0.02 0.00 0.24 -0.51 4.01 3.76 2kkvA4 ALA 6 H 0.03 -0.05 -0.12 -0.55 8.40 7.71 2kkvA4 ALA 6 HA -0.12 0.10 0.39 -0.75 4.34 3.95 2kkvA4 ALA 6 HB3 -0.06 0.07 -0.05 -0.04 1.41 1.32 2kkvA4 TYR 7 H -0.14 0.15 0.05 -0.55 8.29 7.80 2kkvA4 TYR 7 HA -0.06 0.21 0.51 -0.75 4.56 4.47 2kkvA4 TYR 7 HB2 -0.02 -0.03 0.19 -0.04 3.06 3.16 2kkvA4 TYR 7 HB3 -0.04 0.04 0.07 -0.04 2.98 3.00 2kkvA4 TYR 7 HD2 -0.02 -0.04 0.09 -0.04 7.15 7.14 2kkvA4 TYR 7 HE2 -0.01 0.01 0.04 -0.04 6.85 6.85 2kkvA4 THR 8 H -0.09 0.49 -0.82 -0.55 8.28 7.32 2kkvA4 THR 8 HA -0.06 0.22 0.78 -0.75 4.39 4.58 2kkvA4 THR 8 HB -0.07 -0.09 0.02 -0.04 4.32 4.14 2kkvA4 THR 8 HG23 -0.05 -0.05 0.03 -0.04 1.22 1.10 2kkvA4 PHE 9 H 0.13 0.26 0.16 -0.55 8.34 8.33 2kkvA4 PHE 9 HA 0.08 0.10 0.40 -0.75 4.62 4.45 2kkvA4 PHE 9 HB2 0.02 0.09 0.10 -0.04 3.15 3.32 2kkvA4 PHE 9 HB3 -0.01 -0.01 0.07 -0.04 3.06 3.07 2kkvA4 PHE 9 HD2 0.22 -0.02 -0.16 -0.04 7.28 7.28 2kkvA4 PHE 9 HE2 0.19 0.02 -0.05 -0.04 7.38 7.49 2kkvA4 PHE 9 HZ 0.15 0.00 -0.07 -0.04 7.32 7.36 2kkvA4 GLU 10 H 0.12 0.07 -0.21 -0.55 8.60 8.03 2kkvA4 GLU 10 HA 0.11 0.12 0.29 -0.75 4.29 4.06 2kkvA4 GLU 10 HB2 0.09 0.04 0.04 -0.04 2.09 2.22 2kkvA4 GLU 10 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2kkvA4 GLU 10 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.05 2kkvA4 GLU 10 HG3 0.04 0.03 -0.03 -0.04 2.34 2.33 2kkvA4 THR 11 H -0.02 0.07 -0.26 -0.55 8.28 7.52 2kkvA4 THR 11 HA -0.04 0.05 0.25 -0.75 4.39 3.89 2kkvA4 THR 11 HB -0.02 0.15 0.03 -0.04 4.32 4.43 2kkvA4 THR 11 HG23 -0.04 -0.02 0.01 -0.04 1.22 1.13 2kkvA4 ILE 12 H -0.03 0.30 -0.22 -0.55 8.25 7.75 2kkvA4 ILE 12 HA 0.09 0.12 0.57 -0.75 4.18 4.21 2kkvA4 ILE 12 HB -0.00 0.04 0.06 -0.04 1.89 1.96 2kkvA4 ILE 12 HG12 0.09 0.04 0.01 -0.04 1.49 1.59 2kkvA4 ILE 12 HG13 0.00 0.09 0.05 -0.04 1.21 1.31 2kkvA4 ILE 12 HG23 0.37 -0.00 -0.08 -0.04 0.93 1.17 2kkvA4 ILE 12 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 2kkvA4 ALA 13 H -0.13 0.35 -0.22 -0.55 8.40 7.86 2kkvA4 ALA 13 HA -0.01 0.02 0.40 -0.75 4.34 4.00 2kkvA4 ALA 13 HB3 -0.20 0.02 0.08 -0.04 1.41 1.27 2kkvA4 ARG 14 H -0.20 0.50 -0.31 -0.55 8.46 7.89 2kkvA4 ARG 14 HA -0.26 -0.02 0.34 -0.75 4.34 3.65 2kkvA4 ARG 14 HB2 -0.12 0.28 0.13 -0.04 1.90 2.15 2kkvA4 ARG 14 HB3 -0.12 -0.06 -0.03 -0.04 1.80 1.55 2kkvA4 ARG 14 HG2 -0.08 -0.09 -0.03 -0.04 1.67 1.43 2kkvA4 ARG 14 HG3 -0.08 0.31 -0.07 -0.04 1.67 1.78 2kkvA4 ARG 14 HD2 -0.05 0.06 0.01 -0.04 3.22 3.20 2kkvA4 ARG 14 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.07 2kkvA4 GLU 15 H -0.26 0.34 -0.39 -0.55 8.60 7.74 2kkvA4 GLU 15 HA -0.13 0.02 0.09 -0.75 4.29 3.52 2kkvA4 GLU 15 HB2 -0.09 0.13 0.19 -0.04 2.09 2.28 2kkvA4 GLU 15 HB3 -0.42 -0.02 0.10 -0.04 1.99 1.61 2kkvA4 GLU 15 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 2kkvA4 GLU 15 HG3 0.19 0.02 0.03 -0.04 2.34 2.54 2kkvA4 TRP 16 H -0.48 0.24 -0.05 -0.55 7.97 7.13 2kkvA4 TRP 16 HA -0.16 0.10 0.48 -0.75 4.62 4.29 2kkvA4 TRP 16 HB2 -0.11 -0.01 0.04 -0.04 3.23 3.11 2kkvA4 TRP 16 HB3 -0.40 0.00 0.08 -0.04 3.23 2.88 2kkvA4 TRP 16 HD1 -0.58 0.04 0.06 -0.04 7.22 6.70 2kkvA4 TRP 16 HE1 -0.14 -0.07 -0.05 -0.04 10.20 9.90 2kkvA4 TRP 16 HE3 0.02 -0.02 -0.32 -0.04 7.59 7.23 2kkvA4 TRP 16 HZ2 -0.08 -0.04 -0.00 -0.04 7.44 7.27 2kkvA4 TRP 16 HZ3 0.07 -0.02 -0.04 -0.04 7.13 7.10 2kkvA4 TRP 16 HH2 -0.08 -0.03 0.00 -0.04 7.19 7.04 2kkvA4 HIS 17 H -1.18 0.34 -0.24 -0.55 8.41 6.79 2kkvA4 HIS 17 HA -0.28 0.03 0.42 -0.75 4.63 4.05 2kkvA4 HIS 17 HB2 -1.85 0.02 0.11 -0.04 3.26 1.50 2kkvA4 HIS 17 HB3 -0.72 0.06 0.06 -0.04 3.20 2.56 2kkvA4 HIS 17 HD2 -0.01 -0.01 0.06 -0.04 6.97 6.96 2kkvA4 HIS 17 HE1 -0.07 -0.06 -0.02 -0.04 7.75 7.55 2kkvA4 GLU 18 H -0.29 0.73 -0.21 -0.55 8.60 8.29 2kkvA4 GLU 18 HA -0.27 0.00 0.25 -0.75 4.29 3.51 2kkvA4 GLU 18 HB2 -0.15 0.19 -0.02 -0.04 2.09 2.08 2kkvA4 GLU 18 HB3 -0.15 -0.10 0.05 -0.04 1.99 1.76 2kkvA4 GLU 18 HG2 -0.16 -0.12 -0.02 -0.04 2.34 2.00 2kkvA4 GLU 18 HG3 -0.18 0.21 0.02 -0.04 2.34 2.36 2kkvA4 SER 19 H -0.12 0.29 -0.88 -0.55 8.46 7.20 2kkvA4 SER 19 HA -0.08 0.04 0.59 -0.75 4.49 4.29 2kkvA4 SER 19 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 2kkvA4 SER 19 HB3 -0.01 -0.09 0.09 -0.04 3.93 3.89 2kkvA4 ASN 20 H -0.23 0.59 -0.23 -0.55 8.53 8.11 2kkvA4 ASN 20 HA -0.13 0.13 0.87 -0.75 4.76 4.88 2kkvA4 ASN 20 HB2 -0.07 -0.02 -0.02 -0.04 2.88 2.73 2kkvA4 ASN 20 HB3 -0.25 0.06 0.22 -0.04 2.79 2.78 2kkvA4 ASN 20 HD21 -0.15 0.01 -0.01 -0.04 7.03 6.84 2kkvA4 ASN 20 HD22 -0.05 -0.05 -0.07 -0.04 7.74 7.53 2kkvA4 LYS 21 H -0.19 0.34 -0.04 -0.55 8.42 7.98 2kkvA4 LYS 21 HA -0.20 0.04 0.64 -0.75 4.32 4.03 2kkvA4 LYS 21 HB2 -0.24 0.28 -0.16 -0.04 1.87 1.70 2kkvA4 LYS 21 HB3 -0.30 -0.14 -0.08 -0.04 1.79 1.23 2kkvA4 LYS 21 HG2 -0.30 0.34 -0.14 -0.04 1.46 1.32 2kkvA4 LYS 21 HG3 -0.21 -0.01 -0.06 -0.04 1.46 1.14 2kkvA4 LYS 21 HD2 -0.16 -0.20 0.00 -0.04 1.69 1.29 2kkvA4 LYS 21 HD3 -0.16 0.02 0.06 -0.04 1.68 1.56 2kkvA4 LYS 21 HE2 -0.11 0.10 -0.07 -0.04 2.99 2.88 2kkvA4 LYS 21 HE3 -0.10 0.03 -0.06 -0.04 2.99 2.82 2kkvA4 ARG 22 H -0.20 0.09 -0.06 -0.55 8.46 7.74 2kkvA4 ARG 22 HA -0.71 0.10 0.38 -0.75 4.34 3.36 2kkvA4 ARG 22 HB2 -0.21 0.19 -0.01 -0.04 1.90 1.83 2kkvA4 ARG 22 HB3 -0.12 -0.02 0.06 -0.04 1.80 1.68 2kkvA4 ARG 22 HG2 -0.08 0.01 0.02 -0.04 1.67 1.58 2kkvA4 ARG 22 HG3 -0.07 -0.02 -0.06 -0.04 1.67 1.48 2kkvA4 ARG 22 HD2 -0.09 -0.02 -0.00 -0.04 3.22 3.07 2kkvA4 ARG 22 HD3 -0.74 -0.05 0.04 -0.04 3.22 2.42 2kkvA4 TRP 23 H -0.76 0.19 0.06 -0.55 7.97 6.92 2kkvA4 TRP 23 HA -0.03 -0.01 0.37 -0.75 4.62 4.20 2kkvA4 TRP 23 HB2 -0.00 0.16 0.01 -0.04 3.23 3.36 2kkvA4 TRP 23 HB3 -0.01 -0.02 0.16 -0.04 3.23 3.33 2kkvA4 TRP 23 HD1 -0.01 0.05 -0.08 -0.04 7.22 7.14 2kkvA4 TRP 23 HE1 -0.01 0.04 -0.01 -0.04 10.20 10.18 2kkvA4 TRP 23 HE3 -0.03 -0.09 0.09 -0.04 7.59 7.52 2kkvA4 TRP 23 HZ2 -0.01 0.03 0.00 -0.04 7.44 7.42 2kkvA4 TRP 23 HZ3 -0.03 0.02 0.01 -0.04 7.13 7.09 2kkvA4 TRP 23 HH2 -0.02 0.04 0.00 -0.04 7.19 7.17 2kkvA4 SER 24 H 0.03 0.10 -0.07 -0.55 8.46 7.97 2kkvA4 SER 24 HA 0.06 0.26 0.86 -0.75 4.49 4.92 2kkvA4 SER 24 HB2 -0.13 -0.00 0.13 -0.04 3.95 3.90 2kkvA4 SER 24 HB3 0.11 0.16 -0.06 -0.04 3.93 4.10 2kkvA4 GLU 25 H 0.05 0.13 -0.18 -0.55 8.60 8.05 2kkvA4 GLU 25 HA -0.09 0.14 0.25 -0.75 4.29 3.84 2kkvA4 GLU 25 HB2 0.07 -0.03 0.10 -0.04 2.09 2.18 2kkvA4 GLU 25 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 2kkvA4 GLU 25 HG2 0.03 0.06 -0.02 -0.04 2.34 2.37 2kkvA4 GLU 25 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 2kkvA4 ASP 26 H -0.01 0.13 -0.16 -0.55 8.40 7.81 2kkvA4 ASP 26 HA 0.00 0.11 0.23 -0.75 4.63 4.22 2kkvA4 ASP 26 HB2 0.03 0.03 0.08 -0.04 2.71 2.81 2kkvA4 ASP 26 HB3 0.06 -0.00 0.07 -0.04 2.70 2.79 2kkvA4 HIS 27 H -0.05 0.15 -0.19 -0.55 8.41 7.77 2kkvA4 HIS 27 HA 0.02 0.12 0.51 -0.75 4.63 4.52 2kkvA4 HIS 27 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 2kkvA4 HIS 27 HB3 0.01 0.02 0.08 -0.04 3.20 3.27 2kkvA4 HIS 27 HD2 0.03 -0.02 0.04 -0.04 6.97 6.97 2kkvA4 HIS 27 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2kkvA4 ARG 28 H -0.34 0.28 -0.33 -0.55 8.46 7.52 2kkvA4 ARG 28 HA 0.03 0.04 0.44 -0.75 4.34 4.10 2kkvA4 ARG 28 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 2kkvA4 ARG 28 HB3 -0.24 0.15 0.10 -0.04 1.80 1.77 2kkvA4 ARG 28 HG2 -0.08 -0.08 -0.04 -0.04 1.67 1.43 2kkvA4 ARG 28 HG3 -0.07 0.31 0.08 -0.04 1.67 1.94 2kkvA4 ARG 28 HD2 0.00 -0.02 -0.49 -0.04 3.22 2.67 2kkvA4 ARG 28 HD3 0.00 -0.01 -0.10 -0.04 3.22 3.08 2kkvA4 SER 29 H -0.03 0.43 -0.27 -0.55 8.46 8.05 2kkvA4 SER 29 HA 0.02 0.06 0.52 -0.75 4.49 4.33 2kkvA4 SER 29 HB2 0.01 0.16 0.09 -0.04 3.95 4.17 2kkvA4 SER 29 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 2kkvA4 ARG 30 H 0.04 0.22 -0.39 -0.55 8.46 7.78 2kkvA4 ARG 30 HA 0.04 0.13 0.63 -0.75 4.34 4.39 2kkvA4 ARG 30 HB2 0.07 0.09 0.19 -0.04 1.90 2.20 2kkvA4 ARG 30 HB3 0.04 -0.01 0.08 -0.04 1.80 1.86 2kkvA4 ARG 30 HG2 0.03 -0.01 0.01 -0.04 1.67 1.67 2kkvA4 ARG 30 HG3 0.05 0.20 0.18 -0.04 1.67 2.07 2kkvA4 ARG 30 HD2 0.07 -0.02 0.05 -0.04 3.22 3.27 2kkvA4 ARG 30 HD3 0.04 -0.01 0.02 -0.04 3.22 3.22 2kkvA4 VAL 31 H 0.08 0.61 0.10 -0.55 8.24 8.48 2kkvA4 VAL 31 HA 0.08 0.05 0.40 -0.75 4.13 3.91 2kkvA4 VAL 31 HB 0.08 0.07 0.12 -0.04 2.12 2.35 2kkvA4 VAL 31 HG13 0.10 -0.01 -0.05 -0.04 0.97 0.98 2kkvA4 VAL 31 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 2kkvA4 LEU 32 H 0.07 0.20 -0.89 -0.55 8.37 7.21 2kkvA4 LEU 32 HA 0.10 -0.01 0.35 -0.75 4.35 4.03 2kkvA4 LEU 32 HB2 0.05 0.20 0.15 -0.04 1.64 2.00 2kkvA4 LEU 32 HB3 0.05 0.14 -0.01 -0.04 1.64 1.78 2kkvA4 LEU 32 HG 0.07 -0.05 -0.09 -0.04 1.64 1.52 2kkvA4 LEU 32 HD13 0.08 -0.02 0.03 -0.04 0.93 0.98 2kkvA4 LEU 32 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 2kkvA4 ARG 33 H 0.09 0.40 -0.40 -0.55 8.46 7.99 2kkvA4 ARG 33 HA 0.08 0.05 0.40 -0.75 4.34 4.11 2kkvA4 ARG 33 HB2 0.10 0.03 0.09 -0.04 1.90 2.08 2kkvA4 ARG 33 HB3 0.09 -0.00 -0.01 -0.04 1.80 1.84 2kkvA4 ARG 33 HG2 0.05 -0.02 0.05 -0.04 1.67 1.71 2kkvA4 ARG 33 HG3 0.06 0.09 0.10 -0.04 1.67 1.88 2kkvA4 ARG 33 HD2 0.05 0.04 0.06 -0.04 3.22 3.33 2kkvA4 ARG 33 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 2kkvA4 TYR 34 H 0.22 0.33 -0.19 -0.55 8.29 8.10 2kkvA4 TYR 34 HA 0.18 0.06 0.45 -0.75 4.56 4.49 2kkvA4 TYR 34 HB2 0.04 -0.03 0.11 -0.04 3.06 3.14 2kkvA4 TYR 34 HB3 0.03 0.18 0.16 -0.04 2.98 3.31 2kkvA4 TYR 34 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 2kkvA4 TYR 34 HE2 -0.29 0.00 -0.05 -0.04 6.85 6.47 2kkvA4 LEU 35 H 0.21 0.39 -0.16 -0.55 8.37 8.26 2kkvA4 LEU 35 HA 0.07 0.03 0.34 -0.75 4.35 4.04 2kkvA4 LEU 35 HB2 0.14 0.02 0.05 -0.04 1.64 1.81 2kkvA4 LEU 35 HB3 0.13 0.10 0.14 -0.04 1.64 1.97 2kkvA4 LEU 35 HG 0.11 -0.00 -0.03 -0.04 1.64 1.67 2kkvA4 LEU 35 HD13 0.14 -0.02 -0.17 -0.04 0.93 0.85 2kkvA4 LEU 35 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.90 2kkvA4 GLU 36 H 0.12 0.78 -0.04 -0.55 8.60 8.92 2kkvA4 GLU 36 HA 0.32 -0.02 0.32 -0.75 4.29 4.16 2kkvA4 GLU 36 HB2 0.08 0.10 0.11 -0.04 2.09 2.33 2kkvA4 GLU 36 HB3 0.09 -0.00 0.03 -0.04 1.99 2.06 2kkvA4 GLU 36 HG2 0.10 -0.08 0.02 -0.04 2.34 2.34 2kkvA4 GLU 36 HG3 0.10 0.28 0.09 -0.04 2.34 2.77 2kkvA4 LEU 37 H 0.06 0.36 -0.37 -0.55 8.37 7.87 2kkvA4 LEU 37 HA -0.05 0.07 0.21 -0.75 4.35 3.83 2kkvA4 LEU 37 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 2kkvA4 LEU 37 HB3 0.00 0.06 0.11 -0.04 1.64 1.77 2kkvA4 LEU 37 HG -0.47 -0.00 -0.16 -0.04 1.64 0.97 2kkvA4 LEU 37 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.81 2kkvA4 LEU 37 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 2kkvA4 TYR 38 H 0.02 0.39 -0.21 -0.55 8.29 7.94 2kkvA4 TYR 38 HA -0.15 0.13 0.65 -0.75 4.56 4.43 2kkvA4 TYR 38 HB2 -0.43 0.13 0.09 -0.04 3.06 2.81 2kkvA4 TYR 38 HB3 -0.23 -0.06 0.01 -0.04 2.98 2.65 2kkvA4 TYR 38 HD2 -0.38 0.11 0.05 -0.04 7.15 6.89 2kkvA4 TYR 38 HE2 -0.09 -0.02 -0.01 -0.04 6.85 6.69 2kkvA4 ILE 39 H -0.10 0.48 -0.05 -0.55 8.25 8.04 2kkvA4 ILE 39 HA -0.27 0.10 0.70 -0.75 4.18 3.96 2kkvA4 ILE 39 HB -0.54 0.11 0.05 -0.04 1.89 1.46 2kkvA4 ILE 39 HG12 -0.10 0.04 0.04 -0.04 1.49 1.42 2kkvA4 ILE 39 HG13 -0.12 -0.07 -0.01 -0.04 1.21 0.97 2kkvA4 ILE 39 HG23 -1.02 -0.03 -0.07 -0.04 0.93 -0.23 2kkvA4 ILE 39 HD13 -0.11 0.01 -0.11 -0.04 0.88 0.63 2kkvA4 PHE 40 H -0.08 0.37 -0.19 -0.55 8.34 7.90 2kkvA4 PHE 40 HA -0.08 0.10 0.79 -0.75 4.62 4.68 2kkvA4 PHE 40 HB2 -0.07 0.13 0.22 -0.04 3.15 3.39 2kkvA4 PHE 40 HB3 -0.08 -0.16 0.11 -0.04 3.06 2.89 2kkvA4 PHE 40 HD2 -0.13 0.02 -0.09 -0.04 7.28 7.04 2kkvA4 PHE 40 HE2 -0.50 -0.02 -0.09 -0.04 7.38 6.73 2kkvA4 PHE 40 HZ -0.83 -0.06 -0.10 -0.04 7.32 6.30 2kkvA4 PRO 41 HA -0.04 0.19 0.50 -0.51 4.44 4.59 2kkvA4 PRO 41 HB2 -0.02 -0.07 0.06 -0.04 2.28 2.21 2kkvA4 PRO 41 HB3 -0.11 0.19 0.13 -0.04 2.02 2.18 2kkvA4 PRO 41 HG2 -0.05 -0.05 -0.04 -0.04 2.03 1.84 2kkvA4 PRO 41 HG3 -0.12 0.22 -0.09 -0.04 2.03 2.00 2kkvA4 PRO 41 HD2 -0.01 -0.10 0.01 -0.04 3.68 3.53 2kkvA4 PRO 41 HD3 -0.10 0.18 -0.97 -0.04 3.65 2.73 2kkvA4 HIS 42 H 0.08 0.18 0.09 -0.55 8.41 8.22 2kkvA4 HIS 42 HA -0.01 0.26 0.87 -0.75 4.63 5.00 2kkvA4 HIS 42 HB2 -0.02 -0.00 0.05 -0.04 3.26 3.25 2kkvA4 HIS 42 HB3 -0.01 0.01 0.02 -0.04 3.20 3.18 2kkvA4 HIS 42 HD2 -0.00 -0.03 0.15 -0.04 6.97 7.05 2kkvA4 HIS 42 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 2kkvA4 ILE 43 H 0.09 0.10 -0.27 -0.55 8.25 7.63 2kkvA4 ILE 43 HA 0.09 0.22 0.73 -0.75 4.18 4.47 2kkvA4 ILE 43 HB 0.07 -0.01 0.18 -0.04 1.89 2.08 2kkvA4 ILE 43 HG12 0.04 -0.17 0.05 -0.04 1.49 1.36 2kkvA4 ILE 43 HG13 0.10 0.06 -0.07 -0.04 1.21 1.26 2kkvA4 ILE 43 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 2kkvA4 ILE 43 HD13 -0.05 0.10 0.10 -0.04 0.88 0.99 2kkvA4 GLY 44 H 0.07 0.21 -0.30 -0.55 8.43 7.87 2kkvA4 GLY 44 HA2 0.06 0.10 0.30 -0.51 4.01 3.95 2kkvA4 GLY 44 HA3 0.01 0.16 0.29 -0.51 4.01 3.96 2kkvA4 SER 45 H 0.03 0.05 -0.62 -0.55 8.46 7.37 2kkvA4 SER 45 HA -0.02 0.15 0.47 -0.75 4.49 4.33 2kkvA4 SER 45 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 2kkvA4 SER 45 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 2kkvA4 SER 46 H 0.02 0.25 -0.48 -0.55 8.46 7.71 2kkvA4 SER 46 HA 0.04 0.08 0.64 -0.75 4.49 4.49 2kkvA4 SER 46 HB2 0.07 0.07 0.07 -0.04 3.95 4.11 2kkvA4 SER 46 HB3 0.07 0.01 0.11 -0.04 3.93 4.08 2kkvA4 ASP 47 H 0.06 0.12 0.17 -0.55 8.40 8.20 2kkvA4 ASP 47 HA 0.10 0.19 0.70 -0.75 4.63 4.87 2kkvA4 ASP 47 HB2 0.06 0.09 0.09 -0.04 2.71 2.90 2kkvA4 ASP 47 HB3 0.06 0.02 0.04 -0.04 2.70 2.78 2kkvA4 ILE 48 H 0.14 0.18 0.10 -0.55 8.25 8.13 2kkvA4 ILE 48 HA 0.27 0.19 0.44 -0.75 4.18 4.34 2kkvA4 ILE 48 HB 0.31 -0.03 -0.05 -0.04 1.89 2.08 2kkvA4 ILE 48 HG12 0.10 0.02 -0.16 -0.04 1.49 1.42 2kkvA4 ILE 48 HG13 0.17 0.01 0.03 -0.04 1.21 1.38 2kkvA4 ILE 48 HG23 0.10 0.04 -0.20 -0.04 0.93 0.82 2kkvA4 ILE 48 HD13 -0.15 -0.01 -0.01 -0.04 0.88 0.67 2kkvA4 ARG 49 H 0.10 0.05 -0.09 -0.55 8.46 7.97 2kkvA4 ARG 49 HA 0.10 0.17 0.39 -0.75 4.34 4.24 2kkvA4 ARG 49 HB2 0.08 0.24 -0.04 -0.04 1.90 2.13 2kkvA4 ARG 49 HB3 0.05 -0.03 -0.03 -0.04 1.80 1.75 2kkvA4 ARG 49 HG2 0.05 -0.13 -0.03 -0.04 1.67 1.51 2kkvA4 ARG 49 HG3 0.04 0.03 -0.21 -0.04 1.67 1.49 2kkvA4 ARG 49 HD2 0.03 0.16 0.01 -0.04 3.22 3.37 2kkvA4 ARG 49 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2kkvA4 GLN 50 H 0.09 0.05 -0.76 -0.55 8.47 7.30 2kkvA4 GLN 50 HA 0.06 0.10 0.53 -0.75 4.36 4.30 2kkvA4 GLN 50 HB2 0.04 0.08 -0.06 -0.04 2.15 2.18 2kkvA4 GLN 50 HB3 0.05 -0.07 0.05 -0.04 2.02 2.01 2kkvA4 GLN 50 HG2 0.03 -0.02 0.01 -0.04 2.40 2.38 2kkvA4 GLN 50 HG3 0.04 -0.02 -0.07 -0.04 2.39 2.30 2kkvA4 GLN 50 HE21 0.05 0.21 -0.37 -0.04 6.97 6.83 2kkvA4 GLN 50 HE22 0.04 -0.08 -0.02 -0.04 7.69 7.59 2kkvA4 LEU 51 H 0.08 0.16 -0.07 -0.55 8.37 7.99 2kkvA4 LEU 51 HA 0.10 0.15 0.64 -0.75 4.35 4.49 2kkvA4 LEU 51 HB2 0.14 0.08 0.08 -0.04 1.64 1.90 2kkvA4 LEU 51 HB3 0.09 -0.02 0.03 -0.04 1.64 1.69 2kkvA4 LEU 51 HG 0.09 0.12 0.04 -0.04 1.64 1.85 2kkvA4 LEU 51 HD13 0.15 -0.00 0.07 -0.04 0.93 1.11 2kkvA4 LEU 51 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.93 2kkvA4 LYS 52 H 0.08 0.12 0.19 -0.55 8.42 8.25 2kkvA4 LYS 52 HA 0.07 0.19 0.70 -0.75 4.32 4.52 2kkvA4 LYS 52 HB2 0.08 0.03 0.12 -0.04 1.87 2.06 2kkvA4 LYS 52 HB3 0.11 -0.15 0.16 -0.04 1.79 1.86 2kkvA4 LYS 52 HG2 0.04 0.01 -0.01 -0.04 1.46 1.46 2kkvA4 LYS 52 HG3 0.05 0.09 -0.06 -0.04 1.46 1.50 2kkvA4 LYS 52 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 2kkvA4 LYS 52 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2kkvA4 LYS 52 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2kkvA4 LYS 52 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 2kkvA4 THR 53 H 0.16 0.13 0.15 -0.55 8.28 8.16 2kkvA4 THR 53 HA 0.03 0.06 0.42 -0.75 4.39 4.15 2kkvA4 THR 53 HB -0.09 -0.06 0.14 -0.04 4.32 4.26 2kkvA4 THR 53 HG23 -0.01 0.02 0.09 -0.04 1.22 1.28 2kkvA4 SER 54 H -0.10 0.21 0.13 -0.55 8.46 8.15 2kkvA4 SER 54 HA -0.04 0.12 0.33 -0.75 4.49 4.15 2kkvA4 SER 54 HB2 -0.15 0.03 0.05 -0.04 3.95 3.85 2kkvA4 SER 54 HB3 -0.07 0.16 0.21 -0.04 3.93 4.18 2kkvA4 HIS 55 H -0.13 0.00 -0.93 -0.55 8.41 6.80 2kkvA4 HIS 55 HA -0.02 0.13 0.56 -0.75 4.63 4.54 2kkvA4 HIS 55 HB2 -0.01 0.03 -0.03 -0.04 3.26 3.21 2kkvA4 HIS 55 HB3 -0.02 0.07 0.05 -0.04 3.20 3.26 2kkvA4 HIS 55 HD2 0.00 -0.14 0.01 -0.04 6.97 6.81 2kkvA4 HIS 55 HE1 -0.00 0.05 -0.01 -0.04 7.75 7.74 2kkvA4 LEU 56 H 0.07 0.52 -0.13 -0.55 8.37 8.28 2kkvA4 LEU 56 HA 0.04 0.07 0.36 -0.75 4.35 4.06 2kkvA4 LEU 56 HB2 0.06 0.05 0.08 -0.04 1.64 1.79 2kkvA4 LEU 56 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 2kkvA4 LEU 56 HG 0.01 0.00 0.11 -0.04 1.64 1.72 2kkvA4 LEU 56 HD13 0.05 -0.01 0.07 -0.04 0.93 1.00 2kkvA4 LEU 56 HD23 0.04 0.01 0.02 -0.04 0.89 0.91 2kkvA4 LEU 57 H -0.01 0.28 -0.76 -0.55 8.37 7.34 2kkvA4 LEU 57 HA -0.02 0.07 0.37 -0.75 4.35 4.02 2kkvA4 LEU 57 HB2 -0.03 -0.06 0.11 -0.04 1.64 1.62 2kkvA4 LEU 57 HB3 -0.03 0.21 0.13 -0.04 1.64 1.90 2kkvA4 LEU 57 HG -0.03 -0.08 -0.05 -0.04 1.64 1.44 2kkvA4 LEU 57 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2kkvA4 LEU 57 HD23 -0.03 0.09 0.06 -0.04 0.89 0.97 2kkvA4 ALA 58 H -0.01 0.32 -0.29 -0.55 8.40 7.87 2kkvA4 ALA 58 HA -0.02 0.01 0.29 -0.75 4.34 3.87 2kkvA4 ALA 58 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 2kkvA4 PRO 59 HA -0.00 0.07 0.43 -0.51 4.44 4.43 2kkvA4 PRO 59 HB2 -0.02 0.14 0.02 -0.04 2.28 2.38 2kkvA4 PRO 59 HB3 0.03 -0.03 0.11 -0.04 2.02 2.08 2kkvA4 PRO 59 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 2kkvA4 PRO 59 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2kkvA4 PRO 59 HD2 -0.01 0.40 -0.29 -0.04 3.68 3.73 2kkvA4 PRO 59 HD3 -0.04 0.13 0.05 -0.04 3.65 3.75 2kkvA4 ILE 60 H -0.03 0.31 -0.26 -0.55 8.25 7.72 2kkvA4 ILE 60 HA -0.03 0.09 0.46 -0.75 4.18 3.96 2kkvA4 ILE 60 HB -0.04 0.17 0.17 -0.04 1.89 2.15 2kkvA4 ILE 60 HG12 -0.05 -0.03 0.08 -0.04 1.49 1.46 2kkvA4 ILE 60 HG13 -0.05 0.07 0.10 -0.04 1.21 1.29 2kkvA4 ILE 60 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.80 2kkvA4 ILE 60 HD13 -0.05 -0.03 0.10 -0.04 0.88 0.86 2kkvA4 LYS 61 H -0.02 0.45 -0.34 -0.55 8.42 7.95 2kkvA4 LYS 61 HA -0.03 0.00 0.40 -0.75 4.32 3.94 2kkvA4 LYS 61 HB2 -0.01 0.22 0.13 -0.04 1.87 2.17 2kkvA4 LYS 61 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 2kkvA4 LYS 61 HG2 -0.02 0.25 -0.08 -0.04 1.46 1.57 2kkvA4 LYS 61 HG3 -0.01 -0.05 -0.03 -0.04 1.46 1.33 2kkvA4 LYS 61 HD2 -0.04 -0.07 -0.12 -0.04 1.69 1.41 2kkvA4 LYS 61 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.55 2kkvA4 LYS 61 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.87 2kkvA4 LYS 61 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2kkvA4 GLU 62 H -0.01 0.32 -0.33 -0.55 8.60 8.03 2kkvA4 GLU 62 HA 0.01 0.05 0.48 -0.75 4.29 4.08 2kkvA4 GLU 62 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.15 2kkvA4 GLU 62 HB3 -0.01 0.24 0.17 -0.04 1.99 2.34 2kkvA4 GLU 62 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.22 2kkvA4 GLU 62 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 2kkvA4 VAL 63 H -0.00 0.26 -0.37 -0.55 8.24 7.58 2kkvA4 VAL 63 HA 0.04 0.08 0.51 -0.75 4.13 4.00 2kkvA4 VAL 63 HB 0.03 0.14 0.23 -0.04 2.12 2.48 2kkvA4 VAL 63 HG13 0.18 -0.01 -0.06 -0.04 0.97 1.03 2kkvA4 VAL 63 HG23 -0.02 0.07 0.07 -0.04 0.95 1.03 2kkvA4 ASP 64 H -0.00 0.57 0.03 -0.55 8.40 8.45 2kkvA4 ASP 64 HA 0.03 0.17 0.03 -0.75 4.63 4.10 2kkvA4 ASP 64 HB2 -0.17 -0.14 0.10 -0.04 2.71 2.46 2kkvA4 ASP 64 HB3 -0.12 0.06 0.15 -0.04 2.70 2.75 2kkvA4 THR 65 H 0.04 0.40 -0.40 -0.55 8.28 7.77 2kkvA4 THR 65 HA 0.08 0.02 0.32 -0.75 4.39 4.06 2kkvA4 THR 65 HB 0.03 0.11 0.03 -0.04 4.32 4.45 2kkvA4 THR 65 HG23 0.04 -0.02 0.02 -0.04 1.22 1.21 2kkvA4 SER 66 H 0.05 0.33 -0.69 -0.55 8.46 7.61 2kkvA4 SER 66 HA 0.05 0.07 0.47 -0.75 4.49 4.32 2kkvA4 SER 66 HB2 0.08 0.13 0.11 -0.04 3.95 4.23 2kkvA4 SER 66 HB3 0.06 -0.08 0.15 -0.04 3.93 4.01 2kkvA4 GLY 67 H 0.07 0.47 -0.58 -0.55 8.43 7.85 2kkvA4 GLY 67 HA2 0.06 0.02 0.29 -0.51 4.01 3.87 2kkvA4 GLY 67 HA3 0.05 0.17 0.87 -0.51 4.01 4.59 2kkvA4 LYS 68 H 0.07 0.25 -0.11 -0.55 8.42 8.07 2kkvA4 LYS 68 HA 0.06 0.05 0.57 -0.75 4.32 4.25 2kkvA4 LYS 68 HB2 0.06 0.12 0.11 -0.04 1.87 2.12 2kkvA4 LYS 68 HB3 0.04 -0.12 0.12 -0.04 1.79 1.79 2kkvA4 LYS 68 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 2kkvA4 LYS 68 HG3 0.03 -0.06 0.03 -0.04 1.46 1.42 2kkvA4 LYS 68 HD2 0.04 0.06 -0.04 -0.04 1.69 1.72 2kkvA4 LYS 68 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 2kkvA4 LYS 68 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.87 2kkvA4 LYS 68 HE3 0.05 -0.15 -0.65 -0.04 2.99 2.20 2kkvA4 HIS 69 H 0.15 0.50 0.30 -0.55 8.41 8.82 2kkvA4 HIS 69 HA 0.03 0.09 0.51 -0.75 4.63 4.49 2kkvA4 HIS 69 HB2 0.03 0.18 0.11 -0.04 3.26 3.55 2kkvA4 HIS 69 HB3 0.03 -0.06 0.16 -0.04 3.20 3.28 2kkvA4 HIS 69 HD2 0.02 -0.05 -0.15 -0.04 6.97 6.74 2kkvA4 HIS 69 HE1 0.02 0.07 -0.03 -0.04 7.75 7.76 2kkvA4 ASP 70 H 0.12 0.15 0.08 -0.55 8.40 8.21 2kkvA4 ASP 70 HA 0.08 0.12 0.33 -0.75 4.63 4.40 2kkvA4 ASP 70 HB2 0.06 -0.02 0.14 -0.04 2.71 2.85 2kkvA4 ASP 70 HB3 0.04 0.05 -0.01 -0.04 2.70 2.74 2kkvA4 VAL 71 H 0.03 0.10 -0.16 -0.55 8.24 7.67 2kkvA4 VAL 71 HA 0.02 0.08 0.36 -0.75 4.13 3.83 2kkvA4 VAL 71 HB 0.02 -0.00 0.06 -0.04 2.12 2.16 2kkvA4 VAL 71 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 2kkvA4 VAL 71 HG23 0.02 0.02 -0.02 -0.04 0.95 0.92 2kkvA4 ALA 72 H -0.01 0.22 -0.53 -0.55 8.40 7.53 2kkvA4 ALA 72 HA -0.02 0.06 0.40 -0.75 4.34 4.03 2kkvA4 ALA 72 HB3 -0.07 0.09 0.12 -0.04 1.41 1.51 2kkvA4 GLN 73 H -0.06 0.34 -0.18 -0.55 8.47 8.02 2kkvA4 GLN 73 HA -0.04 0.02 0.46 -0.75 4.36 4.04 2kkvA4 GLN 73 HB2 -0.01 0.17 0.21 -0.04 2.15 2.48 2kkvA4 GLN 73 HB3 -0.01 -0.03 0.00 -0.04 2.02 1.95 2kkvA4 GLN 73 HG2 -0.12 -0.02 0.03 -0.04 2.40 2.24 2kkvA4 GLN 73 HG3 -0.07 0.04 0.03 -0.04 2.39 2.35 2kkvA4 GLN 73 HE21 -0.04 0.01 0.00 -0.04 6.97 6.90 2kkvA4 GLN 73 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.60 2kkvA4 ARG 74 H 0.00 0.54 -0.08 -0.55 8.46 8.37 2kkvA4 ARG 74 HA 0.01 0.03 0.39 -0.75 4.34 4.01 2kkvA4 ARG 74 HB2 0.02 0.03 0.08 -0.04 1.90 1.99 2kkvA4 ARG 74 HB3 0.02 0.07 0.06 -0.04 1.80 1.92 2kkvA4 ARG 74 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 2kkvA4 ARG 74 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.60 2kkvA4 ARG 74 HD2 0.04 0.01 -0.15 -0.04 3.22 3.07 2kkvA4 ARG 74 HD3 0.04 0.01 -0.06 -0.04 3.22 3.16 2kkvA4 LEU 75 H 0.00 0.55 -0.25 -0.55 8.37 8.13 2kkvA4 LEU 75 HA 0.02 0.05 0.51 -0.75 4.35 4.18 2kkvA4 LEU 75 HB2 -0.01 0.14 0.18 -0.04 1.64 1.92 2kkvA4 LEU 75 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 2kkvA4 LEU 75 HG 0.02 -0.04 0.00 -0.04 1.64 1.58 2kkvA4 LEU 75 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 2kkvA4 LEU 75 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 2kkvA4 GLN 76 H -0.01 0.66 -0.01 -0.55 8.47 8.55 2kkvA4 GLN 76 HA -0.02 0.04 0.34 -0.75 4.36 3.96 2kkvA4 GLN 76 HB2 -0.02 -0.09 0.04 -0.04 2.15 2.04 2kkvA4 GLN 76 HB3 -0.03 0.07 0.15 -0.04 2.02 2.17 2kkvA4 GLN 76 HG2 -0.02 0.16 0.34 -0.04 2.40 2.83 2kkvA4 GLN 76 HG3 -0.02 -0.05 -0.07 -0.04 2.39 2.21 2kkvA4 GLN 76 HE21 -0.05 0.09 -0.07 -0.04 6.97 6.90 2kkvA4 GLN 76 HE22 -0.06 -0.04 -0.11 -0.04 7.69 7.44 2kkvA4 GLN 77 H -0.00 0.48 -0.32 -0.55 8.47 8.09 2kkvA4 GLN 77 HA -0.01 -0.02 0.30 -0.75 4.36 3.88 2kkvA4 GLN 77 HB2 -0.00 0.13 0.11 -0.04 2.15 2.35 2kkvA4 GLN 77 HB3 0.00 0.18 0.00 -0.04 2.02 2.16 2kkvA4 GLN 77 HG2 -0.03 -0.07 -0.02 -0.04 2.40 2.24 2kkvA4 GLN 77 HG3 -0.02 -0.03 0.07 -0.04 2.39 2.37 2kkvA4 GLN 77 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.86 2kkvA4 GLN 77 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2kkvA4 ARG 78 H 0.04 0.48 -0.72 -0.55 8.46 7.70 2kkvA4 ARG 78 HA -0.00 0.01 0.37 -0.75 4.34 3.96 2kkvA4 ARG 78 HB2 0.26 -0.08 0.07 -0.04 1.90 2.10 2kkvA4 ARG 78 HB3 0.13 0.12 0.14 -0.04 1.80 2.14 2kkvA4 ARG 78 HG2 0.08 0.21 0.13 -0.04 1.67 2.04 2kkvA4 ARG 78 HG3 0.23 -0.08 -0.17 -0.04 1.67 1.61 2kkvA4 ARG 78 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 2kkvA4 ARG 78 HD3 0.27 -0.09 -0.03 -0.04 3.22 3.34 2kkvA4 VAL 79 H 0.06 0.62 -0.16 -0.55 8.24 8.22 2kkvA4 VAL 79 HA 0.18 0.02 0.37 -0.75 4.13 3.94 2kkvA4 VAL 79 HB 0.10 -0.04 0.04 -0.04 2.12 2.17 2kkvA4 VAL 79 HG13 0.10 0.03 0.08 -0.04 0.97 1.15 2kkvA4 VAL 79 HG23 0.03 0.11 0.01 -0.04 0.95 1.06 2kkvA4 THR 80 H -0.00 0.34 -0.27 -0.55 8.28 7.80 2kkvA4 THR 80 HA -0.02 0.09 0.40 -0.75 4.39 4.11 2kkvA4 THR 80 HB -0.05 0.11 0.08 -0.04 4.32 4.42 2kkvA4 THR 80 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 2kkvA4 ALA 81 H -0.13 0.33 -0.18 -0.55 8.40 7.87 2kkvA4 ALA 81 HA -0.27 0.04 0.47 -0.75 4.34 3.83 2kkvA4 ALA 81 HB3 -0.60 0.04 0.10 -0.04 1.41 0.90 2kkvA4 ILE 82 H -0.13 0.63 -0.09 -0.55 8.25 8.10 2kkvA4 ILE 82 HA -0.05 0.02 0.45 -0.75 4.18 3.85 2kkvA4 ILE 82 HB 0.08 0.16 0.19 -0.04 1.89 2.27 2kkvA4 ILE 82 HG12 0.12 0.31 0.01 -0.04 1.49 1.89 2kkvA4 ILE 82 HG13 0.08 -0.05 -0.04 -0.04 1.21 1.16 2kkvA4 ILE 82 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 2kkvA4 ILE 82 HD13 0.23 -0.02 -0.03 -0.04 0.88 1.02 2kkvA4 MET 83 H -0.00 0.57 -0.14 -0.55 8.47 8.34 2kkvA4 MET 83 HA 0.04 -0.00 0.35 -0.75 4.52 4.16 2kkvA4 MET 83 HB2 -0.01 0.13 0.15 -0.04 2.15 2.39 2kkvA4 MET 83 HB3 0.01 -0.06 0.06 -0.04 2.03 2.00 2kkvA4 MET 83 HG2 0.05 0.26 0.12 -0.04 2.63 3.02 2kkvA4 MET 83 HG3 0.03 0.09 -0.02 -0.04 2.56 2.62 2kkvA4 MET 83 HE3 0.10 0.02 -0.06 -0.04 2.10 2.12 2kkvA4 ARG 84 H -0.07 0.46 -0.31 -0.55 8.46 7.99 2kkvA4 ARG 84 HA -0.04 0.02 0.40 -0.75 4.34 3.96 2kkvA4 ARG 84 HB2 -0.08 0.04 0.13 -0.04 1.90 1.95 2kkvA4 ARG 84 HB3 -0.13 0.12 0.18 -0.04 1.80 1.94 2kkvA4 ARG 84 HG2 -0.04 0.00 -0.20 -0.04 1.67 1.39 2kkvA4 ARG 84 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.59 2kkvA4 ARG 84 HD2 -0.07 -0.01 -0.00 -0.04 3.22 3.10 2kkvA4 ARG 84 HD3 -0.10 0.01 -0.00 -0.04 3.22 3.09 2kkvA4 TYR 85 H -0.01 0.53 -0.12 -0.55 8.29 8.14 2kkvA4 TYR 85 HA -0.05 0.06 0.52 -0.75 4.56 4.33 2kkvA4 TYR 85 HB2 -0.16 0.00 0.12 -0.04 3.06 2.98 2kkvA4 TYR 85 HB3 -0.03 0.09 0.16 -0.04 2.98 3.15 2kkvA4 TYR 85 HD2 0.13 0.01 -0.06 -0.04 7.15 7.20 2kkvA4 TYR 85 HE2 0.15 0.01 -0.01 -0.04 6.85 6.96 2kkvA4 ALA 86 H 0.10 0.74 -0.04 -0.55 8.40 8.65 2kkvA4 ALA 86 HA 0.10 0.03 0.33 -0.75 4.34 4.05 2kkvA4 ALA 86 HB3 0.14 0.00 0.05 -0.04 1.41 1.57 2kkvA4 VAL 87 H -0.03 0.64 -0.22 -0.55 8.24 8.08 2kkvA4 VAL 87 HA -0.05 0.03 0.49 -0.75 4.13 3.84 2kkvA4 VAL 87 HB -0.02 0.07 0.04 -0.04 2.12 2.17 2kkvA4 VAL 87 HG13 -0.05 0.04 -0.04 -0.04 0.97 0.88 2kkvA4 VAL 87 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.82 2kkvA4 GLN 88 H -0.16 0.29 -0.41 -0.55 8.47 7.65 2kkvA4 GLN 88 HA -0.13 0.03 0.35 -0.75 4.36 3.86 2kkvA4 GLN 88 HB2 -0.17 0.20 0.30 -0.04 2.15 2.44 2kkvA4 GLN 88 HB3 -0.25 -0.02 0.02 -0.04 2.02 1.73 2kkvA4 GLN 88 HG2 -0.07 -0.02 0.07 -0.04 2.40 2.34 2kkvA4 GLN 88 HG3 -0.05 -0.05 0.04 -0.04 2.39 2.29 2kkvA4 GLN 88 HE21 -0.04 -0.00 0.01 -0.04 6.97 6.90 2kkvA4 GLN 88 HE22 -0.05 -0.03 0.03 -0.04 7.69 7.60 2kkvA4 ASN 89 H -0.42 0.32 -0.36 -0.55 8.53 7.53 2kkvA4 ASN 89 HA -0.38 0.14 0.75 -0.75 4.76 4.51 2kkvA4 ASN 89 HB2 -1.00 0.02 0.08 -0.04 2.88 1.94 2kkvA4 ASN 89 HB3 -1.13 -0.04 0.15 -0.04 2.79 1.73 2kkvA4 ASN 89 HD21 -0.09 -0.02 0.02 -0.04 7.03 6.90 2kkvA4 ASN 89 HD22 -0.06 -0.03 -0.01 -0.04 7.74 7.60 2kkvA4 ASP 90 H -0.25 0.33 -0.66 -0.55 8.40 7.28 2kkvA4 ASP 90 HA -0.09 0.10 0.30 -0.75 4.63 4.18 2kkvA4 ASP 90 HB2 -0.13 0.15 -0.16 -0.04 2.71 2.53 2kkvA4 ASP 90 HB3 -0.05 -0.06 0.19 -0.04 2.70 2.74 2kkvA4 TYR 91 H -0.16 0.54 -0.09 -0.55 8.29 8.04 2kkvA4 TYR 91 HA 0.00 0.11 0.61 -0.75 4.56 4.52 2kkvA4 TYR 91 HB2 0.00 -0.01 0.12 -0.04 3.06 3.14 2kkvA4 TYR 91 HB3 0.03 -0.12 -0.03 -0.04 2.98 2.82 2kkvA4 TYR 91 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.05 2kkvA4 TYR 91 HE2 0.04 -0.04 -0.01 -0.04 6.85 6.80 2kkvA4 ILE 92 H 0.09 0.10 -0.15 -0.55 8.25 7.74 2kkvA4 ILE 92 HA 0.08 0.29 0.59 -0.75 4.18 4.38 2kkvA4 ILE 92 HB 0.06 -0.04 0.08 -0.04 1.89 1.95 2kkvA4 ILE 92 HG12 0.04 -0.11 -0.37 -0.04 1.49 1.00 2kkvA4 ILE 92 HG13 0.02 0.04 -0.41 -0.04 1.21 0.82 2kkvA4 ILE 92 HG23 0.10 -0.06 -0.02 -0.04 0.93 0.91 2kkvA4 ILE 92 HD13 0.03 0.10 -0.01 -0.04 0.88 0.95 2kkvA4 ASP 93 H 0.04 0.20 0.24 -0.55 8.40 8.34 2kkvA4 ASP 93 HA 0.02 0.16 0.64 -0.75 4.63 4.70 2kkvA4 ASP 93 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 2kkvA4 ASP 93 HB3 0.03 -0.08 0.23 -0.04 2.70 2.84 2kkvA4 SER 94 H 0.03 0.09 0.14 -0.55 8.46 8.17 2kkvA4 SER 94 HA 0.01 0.26 0.85 -0.75 4.49 4.86 2kkvA4 SER 94 HB2 0.01 -0.05 -0.03 -0.04 3.95 3.85 2kkvA4 SER 94 HB3 0.01 0.08 -0.07 -0.04 3.93 3.90 2kkvA4 ASN 95 H 0.01 0.15 0.04 -0.55 8.53 8.17 2kkvA4 ASN 95 HA 0.02 0.24 0.89 -0.75 4.76 5.15 2kkvA4 ASN 95 HB2 -0.00 -0.04 0.18 -0.04 2.88 2.97 2kkvA4 ASN 95 HB3 -0.00 0.03 0.06 -0.04 2.79 2.84 2kkvA4 ASN 95 HD21 -0.01 -0.05 -0.19 -0.04 7.03 6.74 2kkvA4 ASN 95 HD22 -0.02 0.09 -0.15 -0.04 7.74 7.62 2kkvA4 PRO 96 HA 0.01 0.09 0.63 -0.51 4.44 4.66 2kkvA4 PRO 96 HB2 0.03 -0.03 -0.09 -0.04 2.28 2.16 2kkvA4 PRO 96 HB3 0.03 0.01 -0.06 -0.04 2.02 1.97 2kkvA4 PRO 96 HG2 0.05 0.02 -0.19 -0.04 2.03 1.87 2kkvA4 PRO 96 HG3 0.05 0.26 -0.09 -0.04 2.03 2.21 2kkvA4 PRO 96 HD2 0.04 0.11 0.17 -0.04 3.68 3.96 2kkvA4 PRO 96 HD3 0.03 0.26 -0.31 -0.04 3.65 3.59 2kkvA4 ALA 97 H 0.01 0.10 0.07 -0.55 8.40 8.04 2kkvA4 ALA 97 HA 0.01 -0.03 0.30 -0.75 4.34 3.86 2kkvA4 ALA 97 HB3 0.03 0.11 -0.11 -0.04 1.41 1.39 2kkvA4 SER 98 H 0.00 0.14 -0.91 -0.55 8.46 7.15 2kkvA4 SER 98 HA -0.01 0.15 0.48 -0.75 4.49 4.36 2kkvA4 SER 98 HB2 -0.01 -0.03 -0.04 -0.04 3.95 3.84 2kkvA4 SER 98 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2kkvA4 ASP 99 H -0.01 -0.07 -0.37 -0.55 8.40 7.40 2kkvA4 ASP 99 HA -0.01 0.34 0.77 -0.75 4.63 4.97 2kkvA4 ASP 99 HB2 -0.01 0.06 -0.10 -0.04 2.71 2.62 2kkvA4 ASP 99 HB3 -0.01 -0.09 -0.02 -0.04 2.70 2.54 2kkvA4 MET 100 H -0.01 0.29 -0.48 -0.55 8.47 7.72 2kkvA4 MET 100 HA -0.03 -0.02 0.37 -0.75 4.52 4.09 2kkvA4 MET 100 HB2 -0.00 -0.21 0.09 -0.04 2.15 1.98 2kkvA4 MET 100 HB3 -0.01 0.21 0.06 -0.04 2.03 2.25 2kkvA4 MET 100 HG2 -0.02 0.05 -0.09 -0.04 2.63 2.53 2kkvA4 MET 100 HG3 -0.02 -0.15 0.01 -0.04 2.56 2.36 2kkvA4 MET 100 HE3 -0.01 -0.02 -0.19 -0.04 2.10 1.83 2kkvA4 ALA 101 H -0.01 0.17 -0.26 -0.55 8.40 7.75 2kkvA4 ALA 101 HA -0.01 0.16 0.86 -0.75 4.34 4.59 2kkvA4 ALA 101 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 2kkvA4 GLY 102 H -0.00 0.16 -0.02 -0.55 8.43 8.02 2kkvA4 GLY 102 HA2 0.00 0.17 0.52 -0.51 4.01 4.19 2kkvA4 GLY 102 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 2kkvA4 ALA 103 H 0.00 0.21 0.07 -0.55 8.40 8.13 2kkvA4 ALA 103 HA 0.02 0.01 0.50 -0.75 4.34 4.10 2kkvA4 ALA 103 HB3 0.01 0.04 0.18 -0.04 1.41 1.60 2kkvA4 LEU 104 H 0.04 0.34 0.42 -0.55 8.37 8.62 2kkvA4 LEU 104 HA 0.04 0.23 0.56 -0.75 4.35 4.42 2kkvA4 LEU 104 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 2kkvA4 LEU 104 HB3 0.03 0.06 -0.05 -0.04 1.64 1.64 2kkvA4 LEU 104 HG 0.03 0.07 -0.08 -0.04 1.64 1.62 2kkvA4 LEU 104 HD13 0.07 0.01 -0.19 -0.04 0.93 0.78 2kkvA4 LEU 104 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 2kkvA4 SER 105 H 0.06 -0.04 0.29 -0.55 8.46 8.22 2kkvA4 SER 105 HA 0.07 0.26 0.87 -0.75 4.49 4.93 2kkvA4 SER 105 HB2 0.08 0.01 0.05 -0.04 3.95 4.05 2kkvA4 SER 105 HB3 0.12 0.01 0.12 -0.04 3.93 4.14 2kkvA4 THR 106 H 0.03 -0.05 -0.03 -0.55 8.28 7.67 2kkvA4 THR 106 HA 0.00 0.18 0.74 -0.75 4.39 4.56 2kkvA4 THR 106 HB 0.00 0.06 -0.01 -0.04 4.32 4.33 2kkvA4 THR 106 HG23 0.01 0.01 -0.06 -0.04 1.22 1.13 2kkvA4 THR 107 H -0.01 0.32 0.16 -0.55 8.28 8.20 2kkvA4 THR 107 HA 0.00 0.16 0.75 -0.75 4.39 4.55 2kkvA4 THR 107 HB 0.00 0.00 -0.08 -0.04 4.32 4.20 2kkvA4 THR 107 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 2kkvA4 LYS 108 H -0.00 0.35 0.19 -0.55 8.42 8.40 2kkvA4 LYS 108 HA -0.00 0.07 0.31 -0.75 4.32 3.94 2kkvA4 LYS 108 HB2 -0.02 -0.13 0.05 -0.04 1.87 1.74 2kkvA4 LYS 108 HB3 -0.02 0.23 0.11 -0.04 1.79 2.06 2kkvA4 LYS 108 HG2 -0.01 -0.06 -0.44 -0.04 1.46 0.90 2kkvA4 LYS 108 HG3 -0.01 0.05 -0.34 -0.04 1.46 1.12 2kkvA4 LYS 108 HD2 -0.02 -0.00 -0.14 -0.04 1.69 1.49 2kkvA4 LYS 108 HD3 -0.02 0.01 -0.14 -0.04 1.68 1.49 2kkvA4 LYS 108 HE2 -0.05 0.00 -0.06 -0.04 2.99 2.84 2kkvA4 LYS 108 HE3 -0.03 0.01 -0.12 -0.04 2.99 2.80 2kkvA4 ALA 109 H 0.00 0.10 -0.01 -0.55 8.40 7.95 2kkvA4 ALA 109 HA 0.00 0.12 0.54 -0.75 4.34 4.25 2kkvA4 ALA 109 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 2kkvA4 ARG 110 H 0.03 0.31 0.18 -0.55 8.46 8.42 2kkvA4 ARG 110 HA 0.03 0.02 0.44 -0.75 4.34 4.08 2kkvA4 ARG 110 HB2 0.02 0.25 -0.08 -0.04 1.90 2.05 2kkvA4 ARG 110 HB3 0.03 -0.00 -0.13 -0.04 1.80 1.66 2kkvA4 ARG 110 HG2 0.03 0.02 -0.00 -0.04 1.67 1.68 2kkvA4 ARG 110 HG3 0.07 -0.01 0.01 -0.04 1.67 1.69 2kkvA4 ARG 110 HD2 0.03 -0.08 0.17 -0.04 3.22 3.29 2kkvA4 ARG 110 HD3 0.02 0.08 0.10 -0.04 3.22 3.37 2kkvA4 HIS 111 H 0.08 0.10 0.09 -0.55 8.41 8.14 2kkvA4 HIS 111 HA 0.00 -0.01 0.37 -0.75 4.63 4.24 2kkvA4 HIS 111 HB2 -0.02 -0.03 -0.12 -0.04 3.26 3.05 2kkvA4 HIS 111 HB3 -0.03 0.27 0.15 -0.04 3.20 3.54 2kkvA4 HIS 111 HD2 -0.03 -0.01 -0.04 -0.04 6.97 6.84 2kkvA4 HIS 111 HE1 -0.12 0.00 -0.03 -0.04 7.75 7.57 2kkvA4 TYR 112 H -0.02 0.10 0.09 -0.55 8.29 7.92 2kkvA4 TYR 112 HA -0.25 0.30 0.91 -0.75 4.56 4.77 2kkvA4 TYR 112 HB2 -0.09 -0.02 -0.07 -0.04 3.06 2.85 2kkvA4 TYR 112 HB3 -0.09 -0.05 0.10 -0.04 2.98 2.90 2kkvA4 TYR 112 HD2 -0.08 -0.04 -0.10 -0.04 7.15 6.89 2kkvA4 TYR 112 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2kkvA4 PRO 113 HA -0.28 -0.00 0.44 -0.51 4.44 4.09 2kkvA4 PRO 113 HB2 -0.25 0.02 0.03 -0.04 2.28 2.05 2kkvA4 PRO 113 HB3 -0.26 0.03 0.01 -0.04 2.02 1.76 2kkvA4 PRO 113 HG2 -0.53 0.06 0.08 -0.04 2.03 1.60 2kkvA4 PRO 113 HG3 -0.45 0.06 0.02 -0.04 2.03 1.62 2kkvA4 PRO 113 HD2 -0.84 0.12 0.15 -0.04 3.68 3.08 2kkvA4 PRO 113 HD3 -0.53 0.30 0.16 -0.04 3.65 3.54 2kkvA4 LEU 114 H -0.12 0.19 0.27 -0.55 8.37 8.17 2kkvA4 LEU 114 HA -0.04 0.16 0.51 -0.75 4.35 4.22 2kkvA4 LEU 114 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 2kkvA4 LEU 114 HB3 -0.02 -0.04 0.13 -0.04 1.64 1.66 2kkvA4 LEU 114 HG -0.00 0.00 -0.11 -0.04 1.64 1.49 2kkvA4 LEU 114 HD13 0.10 0.01 0.05 -0.04 0.93 1.05 2kkvA4 LEU 114 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.88 2kkvA4 GLU 115 H -0.10 0.04 -0.07 -0.55 8.60 7.93 2kkvA4 GLU 115 HA -0.22 0.17 0.51 -0.75 4.29 3.99 2kkvA4 GLU 115 HB2 -0.05 -0.01 0.09 -0.04 2.09 2.08 2kkvA4 GLU 115 HB3 -0.06 0.04 0.18 -0.04 1.99 2.10 2kkvA4 GLU 115 HG2 -0.05 0.05 -0.02 -0.04 2.34 2.28 2kkvA4 GLU 115 HG3 -0.04 -0.08 0.02 -0.04 2.34 2.20 2kkvA4 HIS 116 H -0.16 0.37 -1.12 -0.55 8.41 6.95 2kkvA4 HIS 116 HA -0.09 0.16 0.87 -0.75 4.63 4.81 2kkvA4 HIS 116 HB2 -0.14 -0.11 -0.16 -0.04 3.26 2.82 2kkvA4 HIS 116 HB3 -0.19 0.18 0.12 -0.04 3.20 3.27 2kkvA4 HIS 116 HD2 -0.03 -0.02 -0.02 -0.04 6.97 6.86 2kkvA4 HIS 116 HE1 0.07 -0.01 -0.16 -0.04 7.75 7.61 2kkvA4 HIS 117 H -0.12 0.21 -0.10 -0.55 8.41 7.86 2kkvA4 HIS 117 HA -0.01 0.17 0.86 -0.75 4.63 4.90 2kkvA4 HIS 117 HB2 -0.02 -0.00 0.15 -0.04 3.26 3.35 2kkvA4 HIS 117 HB3 0.00 -0.00 0.09 -0.04 3.20 3.24 2kkvA4 HIS 117 HD2 0.03 0.06 -0.05 -0.04 6.97 6.96 2kkvA4 HIS 117 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2kkvA4 HIS 118 H 0.02 0.36 -0.17 -0.55 8.41 8.08 2kkvA4 HIS 118 HA 0.02 0.00 0.34 -0.75 4.63 4.24 2kkvA4 HIS 118 HB2 -0.11 0.24 0.07 -0.04 3.26 3.42 2kkvA4 HIS 118 HB3 -0.30 -0.02 -0.10 -0.04 3.20 2.73 2kkvA4 HIS 118 HD2 0.12 0.07 -0.25 -0.04 6.97 6.87 2kkvA4 HIS 118 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2kkvA4 HIS 119 H -0.18 0.16 0.04 -0.55 8.41 7.89 2kkvA4 HIS 119 HA 0.09 0.12 0.43 -0.75 4.63 4.52 2kkvA4 HIS 119 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.30 2kkvA4 HIS 119 HB3 -0.06 0.02 0.25 -0.04 3.20 3.36 2kkvA4 HIS 119 HD2 0.08 0.01 0.00 -0.04 6.97 7.02 2kkvA4 HIS 119 HE1 0.04 0.01 0.01 -0.04 7.75 7.77 2kkvA4 HIS 120 H 0.22 0.57 0.08 -0.55 8.41 8.73 2kkvA4 HIS 120 HA -0.11 0.00 0.30 -0.75 4.63 4.07 2kkvA4 HIS 120 HB2 0.04 0.22 0.16 -0.04 3.26 3.64 2kkvA4 HIS 120 HB3 0.26 -0.06 -0.04 -0.04 3.20 3.32 2kkvA4 HIS 120 HD2 -0.07 0.01 0.04 -0.04 6.97 6.91 2kkvA4 HIS 120 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 2kkvA4 HIS 121 H -0.40 0.18 0.03 -0.55 8.41 7.67 2kkvA4 HIS 121 HA -0.15 0.28 0.80 -0.75 4.63 4.80 2kkvA4 HIS 121 HB2 -0.21 0.03 0.09 -0.04 3.26 3.13 2kkvA4 HIS 121 HB3 -0.22 0.03 0.01 -0.04 3.20 2.97 2kkvA4 HIS 121 HD2 -0.10 0.01 0.04 -0.04 6.97 6.88 2kkvA4 HIS 121 HE1 -0.05 0.01 0.01 -0.04 7.75 7.68