============================================================================= 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 -12.086 7.536 -1.870 -99.200 -91.000 PHE 9 1.000 -2.234 0.320 -1.343 -99.200 -91.000 TRP 16 1.040 -4.075 -7.363 -5.687 -99.200 -91.000 TRP6 16 1.020 -2.717 -7.873 -3.830 -99.200 -91.000 HIS 17 0.900 -6.079 -10.896 0.891 -99.200 -91.000 TRP 23 1.040 -9.523 -14.594 5.472 -99.200 -91.000 TRP6 23 1.020 -9.454 -16.109 3.670 -99.200 -91.000 HIS 27 0.900 -5.859 -12.691 15.397 -99.200 -91.000 TYR 34 0.840 4.103 -3.706 12.175 -99.200 -91.000 TYR 38 0.840 7.312 -1.594 9.577 -99.200 -91.000 PHE 40 1.000 -0.312 1.797 3.199 -99.200 -91.000 HIS 42 0.900 3.500 12.654 8.589 -99.200 -91.000 HIS 55 0.900 7.749 14.276 -4.484 -99.200 -91.000 HIS 69 0.900 16.222 -8.240 0.095 -99.200 -91.000 TYR 85 0.840 -5.889 -6.216 -10.449 -99.200 -91.000 TYR 91 0.840 -12.179 2.006 -7.198 -99.200 -91.000 HIS 111 0.900 28.522 5.618 -24.358 -99.200 -91.000 TYR 112 0.840 27.415 5.832 -29.890 -99.200 -91.000 HIS 116 0.900 30.874 0.202 -34.722 -99.200 -91.000 HIS 117 0.900 25.889 -8.092 -38.188 -99.200 -91.000 HIS 118 0.900 27.177 -3.873 -42.945 -99.200 -91.000 HIS 119 0.900 20.158 -5.451 -38.989 -99.200 -91.000 HIS 120 0.900 22.479 -7.714 -48.597 -99.200 -91.000 HIS 121 0.900 20.677 -0.730 -45.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkvA14 MET 1 HA -0.00 -0.07 0.17 -0.75 4.52 3.86 2kkvA14 MET 1 HB2 0.00 -0.01 -0.09 -0.04 2.15 2.02 2kkvA14 MET 1 HB3 0.00 -0.01 -0.05 -0.04 2.03 1.93 2kkvA14 MET 1 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.59 2kkvA14 MET 1 HG3 -0.01 0.01 0.02 -0.04 2.56 2.54 2kkvA14 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.05 2kkvA14 GLU 2 H -0.00 0.09 0.05 -0.55 8.60 8.19 2kkvA14 GLU 2 HA -0.00 0.09 0.57 -0.75 4.29 4.19 2kkvA14 GLU 2 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.20 2kkvA14 GLU 2 HB3 -0.01 0.01 0.02 -0.04 1.99 1.98 2kkvA14 GLU 2 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 2kkvA14 GLU 2 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 2kkvA14 ASN 3 H -0.00 0.28 0.23 -0.55 8.53 8.49 2kkvA14 ASN 3 HA -0.01 0.18 0.82 -0.75 4.76 4.99 2kkvA14 ASN 3 HB2 0.03 0.12 -0.23 -0.04 2.88 2.76 2kkvA14 ASN 3 HB3 0.01 -0.03 -0.15 -0.04 2.79 2.59 2kkvA14 ASN 3 HD21 0.07 0.03 -0.10 -0.04 7.03 6.99 2kkvA14 ASN 3 HD22 0.01 0.00 -0.02 -0.04 7.74 7.68 2kkvA14 SER 4 H -0.05 0.17 0.11 -0.55 8.46 8.15 2kkvA14 SER 4 HA -0.05 0.11 0.41 -0.75 4.49 4.21 2kkvA14 SER 4 HB2 -0.09 -0.03 0.08 -0.04 3.95 3.87 2kkvA14 SER 4 HB3 -0.07 0.00 0.06 -0.04 3.93 3.88 2kkvA14 GLY 5 H -0.07 0.11 -0.15 -0.55 8.43 7.78 2kkvA14 GLY 5 HA2 -0.10 0.15 0.55 -0.51 4.01 4.10 2kkvA14 GLY 5 HA3 -0.13 -0.02 0.21 -0.51 4.01 3.57 2kkvA14 ALA 6 H -0.17 0.20 0.08 -0.55 8.40 7.96 2kkvA14 ALA 6 HA 0.02 0.10 0.57 -0.75 4.34 4.27 2kkvA14 ALA 6 HB3 -0.06 0.04 0.09 -0.04 1.41 1.45 2kkvA14 TYR 7 H 0.05 0.24 0.19 -0.55 8.29 8.22 2kkvA14 TYR 7 HA -0.53 0.08 0.27 -0.75 4.56 3.63 2kkvA14 TYR 7 HB2 -0.03 -0.18 0.19 -0.04 3.06 2.99 2kkvA14 TYR 7 HB3 0.11 0.13 0.05 -0.04 2.98 3.23 2kkvA14 TYR 7 HD2 0.03 -0.11 -0.04 -0.04 7.15 7.00 2kkvA14 TYR 7 HE2 0.01 0.01 -0.03 -0.04 6.85 6.79 2kkvA14 THR 8 H -0.25 0.21 -0.63 -0.55 8.28 7.06 2kkvA14 THR 8 HA -0.11 0.17 0.70 -0.75 4.39 4.40 2kkvA14 THR 8 HB -0.16 -0.08 -0.03 -0.04 4.32 4.01 2kkvA14 THR 8 HG23 -0.10 -0.03 -0.05 -0.04 1.22 0.99 2kkvA14 PHE 9 H 0.04 0.27 0.17 -0.55 8.34 8.27 2kkvA14 PHE 9 HA -0.07 0.11 0.26 -0.75 4.62 4.17 2kkvA14 PHE 9 HB2 -0.14 0.11 0.12 -0.04 3.15 3.20 2kkvA14 PHE 9 HB3 -0.25 -0.05 0.12 -0.04 3.06 2.85 2kkvA14 PHE 9 HD2 0.04 -0.01 -0.13 -0.04 7.28 7.13 2kkvA14 PHE 9 HE2 0.26 0.01 -0.07 -0.04 7.38 7.53 2kkvA14 PHE 9 HZ 0.23 0.03 -0.12 -0.04 7.32 7.42 2kkvA14 GLU 10 H 0.04 0.13 -0.13 -0.55 8.60 8.09 2kkvA14 GLU 10 HA -0.07 0.12 0.34 -0.75 4.29 3.93 2kkvA14 GLU 10 HB2 -0.05 -0.01 0.01 -0.04 2.09 2.00 2kkvA14 GLU 10 HB3 -0.09 0.05 -0.04 -0.04 1.99 1.86 2kkvA14 GLU 10 HG2 0.13 -0.04 -0.00 -0.04 2.34 2.39 2kkvA14 GLU 10 HG3 0.04 0.05 -0.02 -0.04 2.34 2.38 2kkvA14 THR 11 H -0.14 0.09 -0.48 -0.55 8.28 7.20 2kkvA14 THR 11 HA -0.19 0.08 0.38 -0.75 4.39 3.91 2kkvA14 THR 11 HB -0.17 0.15 0.05 -0.04 4.32 4.32 2kkvA14 THR 11 HG23 -0.11 -0.05 0.06 -0.04 1.22 1.08 2kkvA14 ILE 12 H -0.22 0.48 -0.18 -0.55 8.25 7.77 2kkvA14 ILE 12 HA -0.16 0.12 0.60 -0.75 4.18 3.99 2kkvA14 ILE 12 HB -0.21 0.09 0.03 -0.04 1.89 1.76 2kkvA14 ILE 12 HG12 -0.41 0.01 -0.06 -0.04 1.49 0.99 2kkvA14 ILE 12 HG13 -0.31 0.19 -0.07 -0.04 1.21 0.99 2kkvA14 ILE 12 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 2kkvA14 ILE 12 HD13 -0.35 -0.02 -0.15 -0.04 0.88 0.32 2kkvA14 ALA 13 H -0.34 0.30 -0.33 -0.55 8.40 7.49 2kkvA14 ALA 13 HA -0.69 0.03 0.41 -0.75 4.34 3.34 2kkvA14 ALA 13 HB3 -0.50 0.08 0.09 -0.04 1.41 1.03 2kkvA14 ARG 14 H -0.42 0.25 -0.57 -0.55 8.46 7.16 2kkvA14 ARG 14 HA -0.39 -0.01 0.25 -0.75 4.34 3.45 2kkvA14 ARG 14 HB2 -0.27 -0.05 0.10 -0.04 1.90 1.64 2kkvA14 ARG 14 HB3 -0.24 0.32 0.11 -0.04 1.80 1.96 2kkvA14 ARG 14 HG2 -0.16 -0.03 -0.02 -0.04 1.67 1.42 2kkvA14 ARG 14 HG3 -0.19 0.04 -0.31 -0.04 1.67 1.17 2kkvA14 ARG 14 HD2 -0.19 0.01 -0.03 -0.04 3.22 2.97 2kkvA14 ARG 14 HD3 -0.18 -0.03 0.03 -0.04 3.22 3.00 2kkvA14 GLU 15 H -0.41 0.31 -0.54 -0.55 8.60 7.41 2kkvA14 GLU 15 HA -0.18 0.04 0.27 -0.75 4.29 3.67 2kkvA14 GLU 15 HB2 -0.16 0.02 0.12 -0.04 2.09 2.03 2kkvA14 GLU 15 HB3 -0.40 0.04 0.15 -0.04 1.99 1.74 2kkvA14 GLU 15 HG2 -0.08 -0.01 -0.01 -0.04 2.34 2.21 2kkvA14 GLU 15 HG3 -0.15 0.00 -0.24 -0.04 2.34 1.92 2kkvA14 TRP 16 H -0.74 0.20 -0.04 -0.55 7.97 6.84 2kkvA14 TRP 16 HA -0.14 0.15 0.66 -0.75 4.62 4.53 2kkvA14 TRP 16 HB2 -0.09 -0.01 0.03 -0.04 3.23 3.12 2kkvA14 TRP 16 HB3 -0.32 0.00 0.06 -0.04 3.23 2.93 2kkvA14 TRP 16 HD1 -0.85 -0.00 0.01 -0.04 7.22 6.34 2kkvA14 TRP 16 HE1 -0.20 -0.03 -0.05 -0.04 10.20 9.88 2kkvA14 TRP 16 HE3 -0.03 -0.03 -0.40 -0.04 7.59 7.09 2kkvA14 TRP 16 HZ2 -0.10 -0.03 0.01 -0.04 7.44 7.27 2kkvA14 TRP 16 HZ3 0.05 -0.02 -0.07 -0.04 7.13 7.05 2kkvA14 TRP 16 HH2 0.02 -0.03 -0.03 -0.04 7.19 7.12 2kkvA14 HIS 17 H -1.04 0.59 -0.11 -0.55 8.41 7.30 2kkvA14 HIS 17 HA -0.23 -0.02 0.33 -0.75 4.63 3.95 2kkvA14 HIS 17 HB2 -1.01 -0.03 -0.07 -0.04 3.26 2.12 2kkvA14 HIS 17 HB3 -0.67 0.03 -0.01 -0.04 3.20 2.51 2kkvA14 HIS 17 HD2 -0.47 0.03 -0.17 -0.04 6.97 6.32 2kkvA14 HIS 17 HE1 -0.07 -0.01 -0.12 -0.04 7.75 7.50 2kkvA14 GLU 18 H -0.25 0.37 -0.58 -0.55 8.60 7.60 2kkvA14 GLU 18 HA -0.45 0.03 0.33 -0.75 4.29 3.45 2kkvA14 GLU 18 HB2 -0.13 0.13 0.03 -0.04 2.09 2.08 2kkvA14 GLU 18 HB3 -0.14 -0.07 0.10 -0.04 1.99 1.84 2kkvA14 GLU 18 HG2 -0.21 0.40 0.09 -0.04 2.34 2.58 2kkvA14 GLU 18 HG3 -0.15 -0.06 0.03 -0.04 2.34 2.12 2kkvA14 SER 19 H -0.07 0.45 -0.60 -0.55 8.46 7.70 2kkvA14 SER 19 HA -0.01 0.06 0.62 -0.75 4.49 4.41 2kkvA14 SER 19 HB2 0.07 0.04 0.12 -0.04 3.95 4.13 2kkvA14 SER 19 HB3 0.09 -0.02 0.00 -0.04 3.93 3.96 2kkvA14 ASN 20 H -0.18 0.55 -0.14 -0.55 8.53 8.21 2kkvA14 ASN 20 HA 0.03 0.09 0.81 -0.75 4.76 4.94 2kkvA14 ASN 20 HB2 -0.20 0.13 0.09 -0.04 2.88 2.86 2kkvA14 ASN 20 HB3 0.06 -0.01 0.06 -0.04 2.79 2.85 2kkvA14 ASN 20 HD21 0.09 0.00 0.04 -0.04 7.03 7.12 2kkvA14 ASN 20 HD22 0.12 -0.04 -0.03 -0.04 7.74 7.75 2kkvA14 LYS 21 H 0.11 0.15 0.15 -0.55 8.42 8.28 2kkvA14 LYS 21 HA 0.59 0.20 0.84 -0.75 4.32 5.20 2kkvA14 LYS 21 HB2 0.10 -0.00 -0.01 -0.04 1.87 1.92 2kkvA14 LYS 21 HB3 0.12 -0.12 0.08 -0.04 1.79 1.83 2kkvA14 LYS 21 HG2 0.10 0.06 -0.44 -0.04 1.46 1.14 2kkvA14 LYS 21 HG3 0.09 -0.03 -0.08 -0.04 1.46 1.39 2kkvA14 LYS 21 HD2 0.26 -0.12 -0.01 -0.04 1.69 1.78 2kkvA14 LYS 21 HD3 0.35 0.29 -0.10 -0.04 1.68 2.18 2kkvA14 LYS 21 HE2 0.12 -0.01 -0.02 -0.04 2.99 3.04 2kkvA14 LYS 21 HE3 0.06 0.15 -0.19 -0.04 2.99 2.97 2kkvA14 ARG 22 H -0.02 0.10 0.09 -0.55 8.46 8.08 2kkvA14 ARG 22 HA -0.25 -0.02 0.42 -0.75 4.34 3.75 2kkvA14 ARG 22 HB2 -0.01 -0.04 -0.08 -0.04 1.90 1.73 2kkvA14 ARG 22 HB3 0.06 0.20 0.29 -0.04 1.80 2.32 2kkvA14 ARG 22 HG2 -0.08 -0.01 0.02 -0.04 1.67 1.57 2kkvA14 ARG 22 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 2kkvA14 ARG 22 HD2 0.04 0.01 0.02 -0.04 3.22 3.25 2kkvA14 ARG 22 HD3 0.05 0.01 -0.32 -0.04 3.22 2.92 2kkvA14 TRP 23 H -0.67 0.11 0.12 -0.55 7.97 6.99 2kkvA14 TRP 23 HA 0.05 0.24 0.65 -0.75 4.62 4.80 2kkvA14 TRP 23 HB2 0.06 -0.12 0.03 -0.04 3.23 3.16 2kkvA14 TRP 23 HB3 0.10 0.16 -0.21 -0.04 3.23 3.24 2kkvA14 TRP 23 HD1 0.02 -0.16 -0.23 -0.04 7.22 6.81 2kkvA14 TRP 23 HE1 0.00 -0.00 -0.06 -0.04 10.20 10.10 2kkvA14 TRP 23 HE3 -0.01 0.01 -0.47 -0.04 7.59 7.07 2kkvA14 TRP 23 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 2kkvA14 TRP 23 HZ3 -0.05 0.09 0.11 -0.04 7.13 7.24 2kkvA14 TRP 23 HH2 -0.03 0.06 0.02 -0.04 7.19 7.20 2kkvA14 SER 24 H 0.33 0.25 0.03 -0.55 8.46 8.52 2kkvA14 SER 24 HA 0.04 0.12 0.50 -0.75 4.49 4.40 2kkvA14 SER 24 HB2 -0.07 -0.14 0.09 -0.04 3.95 3.78 2kkvA14 SER 24 HB3 0.02 0.24 0.06 -0.04 3.93 4.21 2kkvA14 GLU 25 H 0.14 0.27 0.10 -0.55 8.60 8.57 2kkvA14 GLU 25 HA 0.11 0.11 0.34 -0.75 4.29 4.09 2kkvA14 GLU 25 HB2 0.06 0.00 0.10 -0.04 2.09 2.22 2kkvA14 GLU 25 HB3 0.05 0.08 0.05 -0.04 1.99 2.12 2kkvA14 GLU 25 HG2 0.29 -0.05 0.04 -0.04 2.34 2.58 2kkvA14 GLU 25 HG3 0.12 0.08 0.02 -0.04 2.34 2.52 2kkvA14 ASP 26 H -0.05 0.04 -0.26 -0.55 8.40 7.59 2kkvA14 ASP 26 HA -0.03 0.17 0.50 -0.75 4.63 4.51 2kkvA14 ASP 26 HB2 -0.31 -0.06 0.10 -0.04 2.71 2.40 2kkvA14 ASP 26 HB3 -0.15 0.08 0.00 -0.04 2.70 2.59 2kkvA14 HIS 27 H -0.16 0.08 -0.10 -0.55 8.41 7.69 2kkvA14 HIS 27 HA 0.02 0.10 0.41 -0.75 4.63 4.40 2kkvA14 HIS 27 HB2 0.03 0.05 0.07 -0.04 3.26 3.38 2kkvA14 HIS 27 HB3 0.02 0.03 0.04 -0.04 3.20 3.25 2kkvA14 HIS 27 HD2 0.00 0.02 -0.05 -0.04 6.97 6.90 2kkvA14 HIS 27 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.73 2kkvA14 ARG 28 H 0.10 0.43 -0.29 -0.55 8.46 8.15 2kkvA14 ARG 28 HA 0.08 0.03 0.38 -0.75 4.34 4.07 2kkvA14 ARG 28 HB2 0.09 -0.00 0.04 -0.04 1.90 1.98 2kkvA14 ARG 28 HB3 0.05 0.24 0.10 -0.04 1.80 2.14 2kkvA14 ARG 28 HG2 -0.01 -0.00 -0.05 -0.04 1.67 1.56 2kkvA14 ARG 28 HG3 0.01 0.02 -0.31 -0.04 1.67 1.35 2kkvA14 ARG 28 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2kkvA14 ARG 28 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2kkvA14 SER 29 H 0.04 0.38 -0.32 -0.55 8.46 8.02 2kkvA14 SER 29 HA 0.03 0.06 0.41 -0.75 4.49 4.23 2kkvA14 SER 29 HB2 0.03 0.14 0.12 -0.04 3.95 4.19 2kkvA14 SER 29 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 2kkvA14 ARG 30 H 0.07 0.23 -0.33 -0.55 8.46 7.88 2kkvA14 ARG 30 HA 0.05 0.10 0.53 -0.75 4.34 4.27 2kkvA14 ARG 30 HB2 0.11 0.06 0.23 -0.04 1.90 2.26 2kkvA14 ARG 30 HB3 0.05 -0.01 0.02 -0.04 1.80 1.82 2kkvA14 ARG 30 HG2 0.11 -0.02 0.01 -0.04 1.67 1.72 2kkvA14 ARG 30 HG3 0.05 0.01 0.03 -0.04 1.67 1.73 2kkvA14 ARG 30 HD2 0.05 -0.06 -0.15 -0.04 3.22 3.02 2kkvA14 ARG 30 HD3 0.07 0.26 0.09 -0.04 3.22 3.60 2kkvA14 VAL 31 H 0.07 0.73 0.05 -0.55 8.24 8.54 2kkvA14 VAL 31 HA 0.06 0.03 0.42 -0.75 4.13 3.89 2kkvA14 VAL 31 HB 0.07 0.10 0.05 -0.04 2.12 2.29 2kkvA14 VAL 31 HG13 0.05 -0.01 0.00 -0.04 0.97 0.97 2kkvA14 VAL 31 HG23 0.02 0.07 0.01 -0.04 0.95 1.00 2kkvA14 LEU 32 H 0.07 0.26 -0.69 -0.55 8.37 7.47 2kkvA14 LEU 32 HA 0.10 -0.01 0.39 -0.75 4.35 4.07 2kkvA14 LEU 32 HB2 0.04 0.15 0.16 -0.04 1.64 1.95 2kkvA14 LEU 32 HB3 0.05 0.24 0.10 -0.04 1.64 1.99 2kkvA14 LEU 32 HG 0.05 -0.08 0.06 -0.04 1.64 1.63 2kkvA14 LEU 32 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 2kkvA14 LEU 32 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 2kkvA14 ARG 33 H 0.08 0.41 -0.30 -0.55 8.46 8.09 2kkvA14 ARG 33 HA 0.07 0.05 0.43 -0.75 4.34 4.14 2kkvA14 ARG 33 HB2 0.07 0.21 0.19 -0.04 1.90 2.33 2kkvA14 ARG 33 HB3 0.08 -0.00 -0.05 -0.04 1.80 1.79 2kkvA14 ARG 33 HG2 0.04 0.00 0.05 -0.04 1.67 1.72 2kkvA14 ARG 33 HG3 0.04 -0.00 0.04 -0.04 1.67 1.71 2kkvA14 ARG 33 HD2 0.05 0.00 0.02 -0.04 3.22 3.25 2kkvA14 ARG 33 HD3 0.05 -0.03 0.08 -0.04 3.22 3.28 2kkvA14 TYR 34 H 0.18 0.22 -0.26 -0.55 8.29 7.89 2kkvA14 TYR 34 HA 0.03 0.09 0.47 -0.75 4.56 4.39 2kkvA14 TYR 34 HB2 -0.02 -0.01 0.09 -0.04 3.06 3.07 2kkvA14 TYR 34 HB3 -0.02 0.14 0.14 -0.04 2.98 3.20 2kkvA14 TYR 34 HD2 -0.08 0.01 -0.09 -0.04 7.15 6.94 2kkvA14 TYR 34 HE2 -0.35 -0.00 -0.05 -0.04 6.85 6.41 2kkvA14 LEU 35 H 0.17 0.55 -0.19 -0.55 8.37 8.36 2kkvA14 LEU 35 HA 0.10 -0.01 0.35 -0.75 4.35 4.03 2kkvA14 LEU 35 HB2 0.17 0.05 0.09 -0.04 1.64 1.91 2kkvA14 LEU 35 HB3 0.16 0.22 0.23 -0.04 1.64 2.21 2kkvA14 LEU 35 HG 0.47 -0.04 -0.19 -0.04 1.64 1.84 2kkvA14 LEU 35 HD13 0.19 -0.01 -0.00 -0.04 0.93 1.07 2kkvA14 LEU 35 HD23 0.25 -0.00 -0.02 -0.04 0.89 1.07 2kkvA14 GLU 36 H 0.12 0.62 -0.09 -0.55 8.60 8.70 2kkvA14 GLU 36 HA 0.25 -0.03 0.34 -0.75 4.29 4.09 2kkvA14 GLU 36 HB2 0.08 0.06 0.03 -0.04 2.09 2.21 2kkvA14 GLU 36 HB3 0.09 -0.04 0.10 -0.04 1.99 2.10 2kkvA14 GLU 36 HG2 0.07 0.17 0.21 -0.04 2.34 2.76 2kkvA14 GLU 36 HG3 0.06 0.09 -0.02 -0.04 2.34 2.43 2kkvA14 LEU 37 H 0.03 0.34 -0.43 -0.55 8.37 7.76 2kkvA14 LEU 37 HA 0.02 0.09 0.48 -0.75 4.35 4.19 2kkvA14 LEU 37 HB2 0.00 0.19 0.16 -0.04 1.64 1.94 2kkvA14 LEU 37 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.63 2kkvA14 LEU 37 HG 0.03 -0.02 0.05 -0.04 1.64 1.65 2kkvA14 LEU 37 HD13 0.04 0.03 -0.06 -0.04 0.93 0.90 2kkvA14 LEU 37 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 2kkvA14 TYR 38 H -0.01 0.12 -0.69 -0.55 8.29 7.17 2kkvA14 TYR 38 HA -0.20 0.18 0.93 -0.75 4.56 4.71 2kkvA14 TYR 38 HB2 -0.75 0.20 -0.02 -0.04 3.06 2.45 2kkvA14 TYR 38 HB3 -0.33 -0.09 0.11 -0.04 2.98 2.64 2kkvA14 TYR 38 HD2 -0.23 0.02 -0.08 -0.04 7.15 6.82 2kkvA14 TYR 38 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.75 2kkvA14 ILE 39 H -0.07 0.57 0.26 -0.55 8.25 8.46 2kkvA14 ILE 39 HA -0.27 0.12 0.57 -0.75 4.18 3.86 2kkvA14 ILE 39 HB -0.67 0.04 0.10 -0.04 1.89 1.33 2kkvA14 ILE 39 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.38 2kkvA14 ILE 39 HG13 0.08 -0.01 0.02 -0.04 1.21 1.26 2kkvA14 ILE 39 HG23 -0.68 -0.01 -0.03 -0.04 0.93 0.16 2kkvA14 ILE 39 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.82 2kkvA14 PHE 40 H -0.07 0.27 0.02 -0.55 8.34 8.01 2kkvA14 PHE 40 HA -0.06 0.15 0.83 -0.75 4.62 4.79 2kkvA14 PHE 40 HB2 -0.04 0.02 0.14 -0.04 3.15 3.23 2kkvA14 PHE 40 HB3 -0.08 -0.05 -0.01 -0.04 3.06 2.87 2kkvA14 PHE 40 HD2 -0.12 0.02 -0.17 -0.04 7.28 6.97 2kkvA14 PHE 40 HE2 -0.42 -0.01 -0.09 -0.04 7.38 6.82 2kkvA14 PHE 40 HZ -0.30 -0.01 -0.09 -0.04 7.32 6.88 2kkvA14 PRO 41 HA 0.06 0.35 0.26 -0.51 4.44 4.61 2kkvA14 PRO 41 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 2kkvA14 PRO 41 HB3 -0.02 0.17 -0.09 -0.04 2.02 2.04 2kkvA14 PRO 41 HG2 -0.01 -0.20 0.04 -0.04 2.03 1.82 2kkvA14 PRO 41 HG3 -0.09 0.19 -0.09 -0.04 2.03 2.00 2kkvA14 PRO 41 HD2 -0.03 0.11 -0.19 -0.04 3.68 3.53 2kkvA14 PRO 41 HD3 -0.09 0.22 -0.73 -0.04 3.65 3.00 2kkvA14 HIS 42 H 0.12 0.12 0.04 -0.55 8.41 8.15 2kkvA14 HIS 42 HA 0.01 0.29 0.96 -0.75 4.63 5.14 2kkvA14 HIS 42 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.28 2kkvA14 HIS 42 HB3 -0.00 -0.01 0.01 -0.04 3.20 3.16 2kkvA14 HIS 42 HD2 -0.00 0.12 -0.19 -0.04 6.97 6.86 2kkvA14 HIS 42 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 2kkvA14 ILE 43 H 0.10 0.08 -0.18 -0.55 8.25 7.71 2kkvA14 ILE 43 HA 0.05 0.15 0.48 -0.75 4.18 4.11 2kkvA14 ILE 43 HB 0.06 0.00 0.17 -0.04 1.89 2.08 2kkvA14 ILE 43 HG12 0.08 -0.07 0.03 -0.04 1.49 1.50 2kkvA14 ILE 43 HG13 0.22 0.04 -0.20 -0.04 1.21 1.23 2kkvA14 ILE 43 HG23 0.05 -0.01 0.02 -0.04 0.93 0.95 2kkvA14 ILE 43 HD13 0.03 0.06 0.06 -0.04 0.88 0.99 2kkvA14 GLY 44 H 0.07 0.21 -0.69 -0.55 8.43 7.48 2kkvA14 GLY 44 HA2 -0.09 0.09 0.53 -0.51 4.01 4.03 2kkvA14 GLY 44 HA3 -0.00 0.15 0.27 -0.51 4.01 3.93 2kkvA14 SER 45 H -0.01 0.15 -0.64 -0.55 8.46 7.40 2kkvA14 SER 45 HA -0.03 0.13 0.63 -0.75 4.49 4.48 2kkvA14 SER 45 HB2 -0.07 0.01 0.04 -0.04 3.95 3.89 2kkvA14 SER 45 HB3 -0.04 0.05 0.03 -0.04 3.93 3.93 2kkvA14 SER 46 H -0.02 0.30 -0.41 -0.55 8.46 7.79 2kkvA14 SER 46 HA 0.00 0.15 0.92 -0.75 4.49 4.81 2kkvA14 SER 46 HB2 0.01 0.09 0.21 -0.04 3.95 4.21 2kkvA14 SER 46 HB3 0.02 0.06 0.17 -0.04 3.93 4.13 2kkvA14 ASP 47 H 0.01 0.21 0.15 -0.55 8.40 8.22 2kkvA14 ASP 47 HA 0.07 0.18 0.72 -0.75 4.63 4.85 2kkvA14 ASP 47 HB2 0.28 0.00 0.15 -0.04 2.71 3.10 2kkvA14 ASP 47 HB3 0.13 0.10 0.03 -0.04 2.70 2.92 2kkvA14 ILE 48 H 0.17 0.35 0.18 -0.55 8.25 8.40 2kkvA14 ILE 48 HA 0.11 0.07 0.24 -0.75 4.18 3.84 2kkvA14 ILE 48 HB 0.09 0.02 0.09 -0.04 1.89 2.05 2kkvA14 ILE 48 HG12 0.10 0.06 0.00 -0.04 1.49 1.61 2kkvA14 ILE 48 HG13 -0.03 -0.05 -0.36 -0.04 1.21 0.73 2kkvA14 ILE 48 HG23 0.05 0.01 -0.19 -0.04 0.93 0.76 2kkvA14 ILE 48 HD13 0.27 -0.01 -0.08 -0.04 0.88 1.01 2kkvA14 ARG 49 H -0.02 0.04 -0.23 -0.55 8.46 7.69 2kkvA14 ARG 49 HA 0.03 0.10 0.40 -0.75 4.34 4.11 2kkvA14 ARG 49 HB2 -0.20 -0.07 0.05 -0.04 1.90 1.64 2kkvA14 ARG 49 HB3 -0.07 0.02 0.04 -0.04 1.80 1.75 2kkvA14 ARG 49 HG2 0.05 0.38 0.01 -0.04 1.67 2.07 2kkvA14 ARG 49 HG3 -0.06 -0.15 0.02 -0.04 1.67 1.44 2kkvA14 ARG 49 HD2 -0.07 0.00 0.04 -0.04 3.22 3.15 2kkvA14 ARG 49 HD3 0.01 0.06 0.06 -0.04 3.22 3.31 2kkvA14 GLN 50 H -0.03 0.01 -0.38 -0.55 8.47 7.52 2kkvA14 GLN 50 HA -0.00 0.19 0.92 -0.75 4.36 4.72 2kkvA14 GLN 50 HB2 -0.04 -0.04 -0.01 -0.04 2.15 2.01 2kkvA14 GLN 50 HB3 -0.02 -0.05 0.24 -0.04 2.02 2.15 2kkvA14 GLN 50 HG2 -0.01 0.03 0.05 -0.04 2.40 2.43 2kkvA14 GLN 50 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 2kkvA14 GLN 50 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 2kkvA14 GLN 50 HE22 0.01 -0.01 -0.15 -0.04 7.69 7.50 2kkvA14 LEU 51 H 0.03 0.19 -0.14 -0.55 8.37 7.90 2kkvA14 LEU 51 HA 0.03 0.15 0.77 -0.75 4.35 4.55 2kkvA14 LEU 51 HB2 0.07 0.15 -0.06 -0.04 1.64 1.76 2kkvA14 LEU 51 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.62 2kkvA14 LEU 51 HG 0.07 0.01 0.05 -0.04 1.64 1.72 2kkvA14 LEU 51 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 2kkvA14 LEU 51 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.88 2kkvA14 LYS 52 H 0.05 0.14 0.15 -0.55 8.42 8.21 2kkvA14 LYS 52 HA 0.05 0.20 0.69 -0.75 4.32 4.51 2kkvA14 LYS 52 HB2 0.06 0.03 0.10 -0.04 1.87 2.02 2kkvA14 LYS 52 HB3 0.07 -0.14 0.17 -0.04 1.79 1.85 2kkvA14 LYS 52 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 2kkvA14 LYS 52 HG3 0.02 0.02 -0.00 -0.04 1.46 1.45 2kkvA14 LYS 52 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2kkvA14 LYS 52 HD3 0.02 0.09 -0.26 -0.04 1.68 1.48 2kkvA14 LYS 52 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2kkvA14 LYS 52 HE3 -0.00 0.09 -0.10 -0.04 2.99 2.94 2kkvA14 THR 53 H 0.14 0.13 0.18 -0.55 8.28 8.18 2kkvA14 THR 53 HA 0.06 0.02 0.80 -0.75 4.39 4.51 2kkvA14 THR 53 HB 0.03 -0.14 0.24 -0.04 4.32 4.41 2kkvA14 THR 53 HG23 0.05 0.02 0.06 -0.04 1.22 1.31 2kkvA14 SER 54 H -0.03 0.29 0.11 -0.55 8.46 8.28 2kkvA14 SER 54 HA -0.01 0.09 0.25 -0.75 4.49 4.06 2kkvA14 SER 54 HB2 -0.14 0.03 0.02 -0.04 3.95 3.82 2kkvA14 SER 54 HB3 -0.06 0.05 0.14 -0.04 3.93 4.02 2kkvA14 HIS 55 H 0.03 0.02 -0.92 -0.55 8.41 6.99 2kkvA14 HIS 55 HA 0.00 0.12 0.48 -0.75 4.63 4.47 2kkvA14 HIS 55 HB2 0.01 -0.00 0.02 -0.04 3.26 3.26 2kkvA14 HIS 55 HB3 0.01 0.06 0.05 -0.04 3.20 3.27 2kkvA14 HIS 55 HD2 0.00 0.04 0.02 -0.04 6.97 6.98 2kkvA14 HIS 55 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 2kkvA14 LEU 56 H 0.09 0.46 -0.08 -0.55 8.37 8.29 2kkvA14 LEU 56 HA 0.05 0.11 0.49 -0.75 4.35 4.24 2kkvA14 LEU 56 HB2 0.03 0.02 0.09 -0.04 1.64 1.73 2kkvA14 LEU 56 HB3 0.06 -0.03 0.07 -0.04 1.64 1.70 2kkvA14 LEU 56 HG 0.05 0.30 0.04 -0.04 1.64 1.99 2kkvA14 LEU 56 HD13 0.02 0.01 -0.25 -0.04 0.93 0.67 2kkvA14 LEU 56 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 2kkvA14 LEU 57 H 0.01 0.23 -0.55 -0.55 8.37 7.51 2kkvA14 LEU 57 HA -0.01 0.05 0.37 -0.75 4.35 4.00 2kkvA14 LEU 57 HB2 -0.01 -0.07 0.12 -0.04 1.64 1.63 2kkvA14 LEU 57 HB3 -0.02 0.24 0.16 -0.04 1.64 1.98 2kkvA14 LEU 57 HG -0.02 -0.03 -0.14 -0.04 1.64 1.41 2kkvA14 LEU 57 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 2kkvA14 LEU 57 HD23 -0.02 0.03 0.08 -0.04 0.89 0.94 2kkvA14 ALA 58 H -0.00 0.26 -0.32 -0.55 8.40 7.79 2kkvA14 ALA 58 HA -0.02 0.03 0.30 -0.75 4.34 3.90 2kkvA14 ALA 58 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 2kkvA14 PRO 59 HA -0.05 0.08 0.43 -0.51 4.44 4.39 2kkvA14 PRO 59 HB2 -0.06 0.05 -0.01 -0.04 2.28 2.22 2kkvA14 PRO 59 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 2kkvA14 PRO 59 HG2 -0.02 0.17 0.10 -0.04 2.03 2.25 2kkvA14 PRO 59 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.06 2kkvA14 PRO 59 HD2 -0.00 0.04 -0.31 -0.04 3.68 3.37 2kkvA14 PRO 59 HD3 -0.00 0.14 0.15 -0.04 3.65 3.89 2kkvA14 ILE 60 H -0.05 0.35 -0.29 -0.55 8.25 7.71 2kkvA14 ILE 60 HA -0.13 0.15 0.63 -0.75 4.18 4.07 2kkvA14 ILE 60 HB -0.06 0.10 0.15 -0.04 1.89 2.04 2kkvA14 ILE 60 HG12 -0.11 -0.03 0.08 -0.04 1.49 1.39 2kkvA14 ILE 60 HG13 -0.16 0.07 0.15 -0.04 1.21 1.23 2kkvA14 ILE 60 HG23 -0.08 -0.03 -0.01 -0.04 0.93 0.77 2kkvA14 ILE 60 HD13 -0.06 0.06 0.04 -0.04 0.88 0.88 2kkvA14 LYS 61 H -0.05 0.36 -0.36 -0.55 8.42 7.82 2kkvA14 LYS 61 HA -0.03 -0.03 0.40 -0.75 4.32 3.90 2kkvA14 LYS 61 HB2 -0.02 0.15 0.15 -0.04 1.87 2.10 2kkvA14 LYS 61 HB3 -0.03 0.19 0.15 -0.04 1.79 2.06 2kkvA14 LYS 61 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 2kkvA14 LYS 61 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.33 2kkvA14 LYS 61 HD2 -0.01 -0.09 0.13 -0.04 1.69 1.68 2kkvA14 LYS 61 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2kkvA14 LYS 61 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2kkvA14 LYS 61 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2kkvA14 GLU 62 H -0.06 0.30 -0.44 -0.55 8.60 7.85 2kkvA14 GLU 62 HA -0.05 0.01 0.41 -0.75 4.29 3.91 2kkvA14 GLU 62 HB2 -0.06 -0.00 0.15 -0.04 2.09 2.13 2kkvA14 GLU 62 HB3 -0.10 0.20 0.11 -0.04 1.99 2.15 2kkvA14 GLU 62 HG2 -0.07 0.00 0.03 -0.04 2.34 2.26 2kkvA14 GLU 62 HG3 -0.07 -0.01 -0.08 -0.04 2.34 2.13 2kkvA14 VAL 63 H -0.11 0.38 -0.40 -0.55 8.24 7.55 2kkvA14 VAL 63 HA -0.11 0.04 0.46 -0.75 4.13 3.77 2kkvA14 VAL 63 HB -0.10 0.12 0.18 -0.04 2.12 2.27 2kkvA14 VAL 63 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.83 2kkvA14 VAL 63 HG23 -0.42 0.01 0.09 -0.04 0.95 0.58 2kkvA14 ASP 64 H -0.04 0.23 -0.10 -0.55 8.40 7.94 2kkvA14 ASP 64 HA 0.03 0.28 0.40 -0.75 4.63 4.59 2kkvA14 ASP 64 HB2 0.01 -0.06 0.13 -0.04 2.71 2.74 2kkvA14 ASP 64 HB3 -0.00 0.16 0.15 -0.04 2.70 2.96 2kkvA14 THR 65 H -0.02 0.56 -0.17 -0.55 8.28 8.09 2kkvA14 THR 65 HA -0.01 -0.02 0.42 -0.75 4.39 4.02 2kkvA14 THR 65 HB -0.02 0.21 0.16 -0.04 4.32 4.62 2kkvA14 THR 65 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.08 2kkvA14 SER 66 H -0.01 0.35 -0.33 -0.55 8.46 7.93 2kkvA14 SER 66 HA 0.00 0.02 0.58 -0.75 4.49 4.34 2kkvA14 SER 66 HB2 0.03 0.12 0.12 -0.04 3.95 4.17 2kkvA14 SER 66 HB3 0.03 -0.11 0.07 -0.04 3.93 3.88 2kkvA14 GLY 67 H 0.02 0.67 0.01 -0.55 8.43 8.58 2kkvA14 GLY 67 HA2 0.01 0.09 0.23 -0.51 4.01 3.83 2kkvA14 GLY 67 HA3 0.04 0.02 0.76 -0.51 4.01 4.32 2kkvA14 LYS 68 H 0.09 0.19 0.16 -0.55 8.42 8.31 2kkvA14 LYS 68 HA 0.12 0.01 0.39 -0.75 4.32 4.08 2kkvA14 LYS 68 HB2 0.11 0.28 -0.18 -0.04 1.87 2.03 2kkvA14 LYS 68 HB3 0.11 -0.14 0.22 -0.04 1.79 1.94 2kkvA14 LYS 68 HG2 0.10 -0.01 0.03 -0.04 1.46 1.54 2kkvA14 LYS 68 HG3 0.09 -0.00 -0.01 -0.04 1.46 1.49 2kkvA14 LYS 68 HD2 0.24 -0.01 -0.06 -0.04 1.69 1.81 2kkvA14 LYS 68 HD3 0.14 0.03 -0.07 -0.04 1.68 1.74 2kkvA14 LYS 68 HE2 0.09 -0.05 -0.35 -0.04 2.99 2.64 2kkvA14 LYS 68 HE3 0.11 0.13 -0.30 -0.04 2.99 2.89 2kkvA14 HIS 69 H 0.30 0.16 -0.17 -0.55 8.41 8.15 2kkvA14 HIS 69 HA 0.01 0.12 0.33 -0.75 4.63 4.33 2kkvA14 HIS 69 HB2 0.01 0.04 0.08 -0.04 3.26 3.35 2kkvA14 HIS 69 HB3 0.01 0.12 0.05 -0.04 3.20 3.33 2kkvA14 HIS 69 HD2 0.02 -0.17 0.05 -0.04 6.97 6.82 2kkvA14 HIS 69 HE1 0.01 0.04 -0.04 -0.04 7.75 7.71 2kkvA14 ASP 70 H -0.01 0.01 -0.44 -0.55 8.40 7.40 2kkvA14 ASP 70 HA -0.21 0.17 0.64 -0.75 4.63 4.48 2kkvA14 ASP 70 HB2 -0.18 0.04 0.05 -0.04 2.71 2.58 2kkvA14 ASP 70 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.63 2kkvA14 VAL 71 H 0.03 0.11 -0.13 -0.55 8.24 7.69 2kkvA14 VAL 71 HA 0.04 0.07 0.35 -0.75 4.13 3.84 2kkvA14 VAL 71 HB 0.09 0.15 0.19 -0.04 2.12 2.50 2kkvA14 VAL 71 HG13 0.11 0.01 -0.08 -0.04 0.97 0.96 2kkvA14 VAL 71 HG23 0.07 -0.02 0.05 -0.04 0.95 1.01 2kkvA14 ALA 72 H 0.04 0.62 0.04 -0.55 8.40 8.56 2kkvA14 ALA 72 HA 0.00 0.07 0.36 -0.75 4.34 4.02 2kkvA14 ALA 72 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2kkvA14 GLN 73 H -0.00 0.29 -0.30 -0.55 8.47 7.92 2kkvA14 GLN 73 HA -0.00 0.02 0.38 -0.75 4.36 4.00 2kkvA14 GLN 73 HB2 -0.03 0.21 0.18 -0.04 2.15 2.47 2kkvA14 GLN 73 HB3 -0.04 0.06 0.07 -0.04 2.02 2.06 2kkvA14 GLN 73 HG2 -0.03 0.02 -0.00 -0.04 2.40 2.34 2kkvA14 GLN 73 HG3 -0.02 -0.05 -0.02 -0.04 2.39 2.25 2kkvA14 GLN 73 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2kkvA14 GLN 73 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2kkvA14 ARG 74 H -0.01 0.49 -0.27 -0.55 8.46 8.12 2kkvA14 ARG 74 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 2kkvA14 ARG 74 HB2 0.00 0.24 0.18 -0.04 1.90 2.28 2kkvA14 ARG 74 HB3 0.04 0.08 0.16 -0.04 1.80 2.03 2kkvA14 ARG 74 HG2 0.05 -0.03 -0.03 -0.04 1.67 1.62 2kkvA14 ARG 74 HG3 0.05 -0.04 -0.09 -0.04 1.67 1.54 2kkvA14 ARG 74 HD2 -0.02 -0.03 0.06 -0.04 3.22 3.18 2kkvA14 ARG 74 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 2kkvA14 LEU 75 H 0.03 0.65 -0.18 -0.55 8.37 8.33 2kkvA14 LEU 75 HA 0.12 0.01 0.42 -0.75 4.35 4.15 2kkvA14 LEU 75 HB2 0.01 0.16 0.18 -0.04 1.64 1.95 2kkvA14 LEU 75 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.54 2kkvA14 LEU 75 HG -0.03 -0.01 -0.00 -0.04 1.64 1.55 2kkvA14 LEU 75 HD13 0.12 -0.02 -0.00 -0.04 0.93 0.99 2kkvA14 LEU 75 HD23 0.08 0.01 -0.04 -0.04 0.89 0.91 2kkvA14 GLN 76 H 0.02 0.59 -0.06 -0.55 8.47 8.48 2kkvA14 GLN 76 HA 0.06 0.02 0.48 -0.75 4.36 4.17 2kkvA14 GLN 76 HB2 0.02 -0.06 0.02 -0.04 2.15 2.08 2kkvA14 GLN 76 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 2kkvA14 GLN 76 HG2 0.01 0.14 0.29 -0.04 2.40 2.80 2kkvA14 GLN 76 HG3 0.01 0.03 0.01 -0.04 2.39 2.39 2kkvA14 GLN 76 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.83 2kkvA14 GLN 76 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2kkvA14 GLN 77 H 0.01 0.72 -0.13 -0.55 8.47 8.53 2kkvA14 GLN 77 HA -0.01 -0.01 0.48 -0.75 4.36 4.07 2kkvA14 GLN 77 HB2 -0.03 0.05 0.10 -0.04 2.15 2.24 2kkvA14 GLN 77 HB3 -0.04 0.15 0.14 -0.04 2.02 2.22 2kkvA14 GLN 77 HG2 -0.11 -0.04 -0.14 -0.04 2.40 2.08 2kkvA14 GLN 77 HG3 -0.05 -0.03 0.03 -0.04 2.39 2.30 2kkvA14 GLN 77 HE21 -0.14 0.01 -0.07 -0.04 6.97 6.73 2kkvA14 GLN 77 HE22 -0.08 -0.02 -0.03 -0.04 7.69 7.52 2kkvA14 ARG 78 H 0.03 0.51 -0.27 -0.55 8.46 8.18 2kkvA14 ARG 78 HA -0.18 -0.01 0.41 -0.75 4.34 3.80 2kkvA14 ARG 78 HB2 0.24 0.27 0.23 -0.04 1.90 2.59 2kkvA14 ARG 78 HB3 0.29 -0.09 -0.02 -0.04 1.80 1.94 2kkvA14 ARG 78 HG2 -0.09 -0.07 0.03 -0.04 1.67 1.51 2kkvA14 ARG 78 HG3 0.06 0.32 0.06 -0.04 1.67 2.06 2kkvA14 ARG 78 HD2 0.36 -0.02 -0.05 -0.04 3.22 3.47 2kkvA14 ARG 78 HD3 0.27 -0.02 -0.03 -0.04 3.22 3.40 2kkvA14 VAL 79 H 0.19 0.46 -0.27 -0.55 8.24 8.07 2kkvA14 VAL 79 HA 0.40 -0.01 0.35 -0.75 4.13 4.12 2kkvA14 VAL 79 HB 0.15 0.16 0.17 -0.04 2.12 2.56 2kkvA14 VAL 79 HG13 0.22 -0.02 -0.12 -0.04 0.97 1.02 2kkvA14 VAL 79 HG23 0.27 0.07 0.06 -0.04 0.95 1.31 2kkvA14 THR 80 H 0.07 0.48 -0.10 -0.55 8.28 8.18 2kkvA14 THR 80 HA 0.06 0.04 0.33 -0.75 4.39 4.07 2kkvA14 THR 80 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 2kkvA14 THR 80 HG23 0.03 0.01 0.05 -0.04 1.22 1.26 2kkvA14 ALA 81 H -0.02 0.49 -0.33 -0.55 8.40 8.00 2kkvA14 ALA 81 HA -0.02 0.04 0.52 -0.75 4.34 4.13 2kkvA14 ALA 81 HB3 -0.23 0.02 0.09 -0.04 1.41 1.26 2kkvA14 ILE 82 H 0.06 0.76 -0.01 -0.55 8.25 8.51 2kkvA14 ILE 82 HA 0.31 -0.01 0.40 -0.75 4.18 4.12 2kkvA14 ILE 82 HB 0.01 0.14 0.15 -0.04 1.89 2.15 2kkvA14 ILE 82 HG12 0.37 -0.07 -0.08 -0.04 1.49 1.66 2kkvA14 ILE 82 HG13 0.18 0.22 0.07 -0.04 1.21 1.64 2kkvA14 ILE 82 HG23 -0.12 -0.03 -0.14 -0.04 0.93 0.60 2kkvA14 ILE 82 HD13 -0.68 -0.01 -0.07 -0.04 0.88 0.08 2kkvA14 MET 83 H 0.10 0.62 -0.24 -0.55 8.47 8.40 2kkvA14 MET 83 HA 0.10 -0.01 0.35 -0.75 4.52 4.22 2kkvA14 MET 83 HB2 0.06 0.19 0.09 -0.04 2.15 2.45 2kkvA14 MET 83 HB3 0.06 -0.05 0.01 -0.04 2.03 2.01 2kkvA14 MET 83 HG2 0.12 0.27 -0.01 -0.04 2.63 2.97 2kkvA14 MET 83 HG3 0.08 0.03 -0.11 -0.04 2.56 2.52 2kkvA14 MET 83 HE3 0.13 -0.01 -0.09 -0.04 2.10 2.09 2kkvA14 ARG 84 H 0.06 0.36 -0.49 -0.55 8.46 7.85 2kkvA14 ARG 84 HA -0.02 0.06 0.46 -0.75 4.34 4.08 2kkvA14 ARG 84 HB2 -0.17 0.17 0.20 -0.04 1.90 2.06 2kkvA14 ARG 84 HB3 -0.18 -0.06 0.07 -0.04 1.80 1.60 2kkvA14 ARG 84 HG2 -0.04 -0.06 0.05 -0.04 1.67 1.57 2kkvA14 ARG 84 HG3 -0.01 0.32 0.20 -0.04 1.67 2.14 2kkvA14 ARG 84 HD2 -0.08 -0.00 0.09 -0.04 3.22 3.19 2kkvA14 ARG 84 HD3 -0.09 -0.05 0.03 -0.04 3.22 3.07 2kkvA14 TYR 85 H 0.20 0.40 -0.05 -0.55 8.29 8.30 2kkvA14 TYR 85 HA 0.08 0.04 0.49 -0.75 4.56 4.41 2kkvA14 TYR 85 HB2 0.13 0.10 0.14 -0.04 3.06 3.39 2kkvA14 TYR 85 HB3 0.12 -0.02 0.06 -0.04 2.98 3.10 2kkvA14 TYR 85 HD2 0.11 0.13 0.02 -0.04 7.15 7.36 2kkvA14 TYR 85 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 2kkvA14 ALA 86 H 0.19 0.61 -0.26 -0.55 8.40 8.40 2kkvA14 ALA 86 HA 0.37 0.02 0.39 -0.75 4.34 4.36 2kkvA14 ALA 86 HB3 0.14 0.04 0.04 -0.04 1.41 1.59 2kkvA14 VAL 87 H 0.09 0.37 -0.46 -0.55 8.24 7.69 2kkvA14 VAL 87 HA 0.05 0.07 0.65 -0.75 4.13 4.15 2kkvA14 VAL 87 HB 0.01 0.16 0.19 -0.04 2.12 2.43 2kkvA14 VAL 87 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2kkvA14 VAL 87 HG23 0.03 0.09 0.03 -0.04 0.95 1.06 2kkvA14 GLN 88 H 0.04 0.39 -0.00 -0.55 8.47 8.35 2kkvA14 GLN 88 HA 0.01 0.03 0.36 -0.75 4.36 4.00 2kkvA14 GLN 88 HB2 -0.03 0.01 0.14 -0.04 2.15 2.22 2kkvA14 GLN 88 HB3 0.09 0.06 0.20 -0.04 2.02 2.33 2kkvA14 GLN 88 HG2 0.05 0.03 -0.15 -0.04 2.40 2.28 2kkvA14 GLN 88 HG3 0.01 -0.02 0.06 -0.04 2.39 2.39 2kkvA14 GLN 88 HE21 0.16 0.03 -0.05 -0.04 6.97 7.07 2kkvA14 GLN 88 HE22 0.21 -0.03 -0.02 -0.04 7.69 7.81 2kkvA14 ASN 89 H 0.12 0.58 -0.22 -0.55 8.53 8.47 2kkvA14 ASN 89 HA -0.01 0.11 0.51 -0.75 4.76 4.62 2kkvA14 ASN 89 HB2 0.22 0.10 0.07 -0.04 2.88 3.23 2kkvA14 ASN 89 HB3 0.08 -0.04 -0.05 -0.04 2.79 2.73 2kkvA14 ASN 89 HD21 0.13 -0.01 -0.04 -0.04 7.03 7.08 2kkvA14 ASN 89 HD22 0.07 -0.03 -0.01 -0.04 7.74 7.73 2kkvA14 ASP 90 H -0.00 0.24 -0.86 -0.55 8.40 7.22 2kkvA14 ASP 90 HA -0.03 0.08 0.36 -0.75 4.63 4.29 2kkvA14 ASP 90 HB2 -0.06 0.02 -0.09 -0.04 2.71 2.54 2kkvA14 ASP 90 HB3 -0.14 0.11 0.03 -0.04 2.70 2.65 2kkvA14 TYR 91 H 0.11 0.73 0.22 -0.55 8.29 8.80 2kkvA14 TYR 91 HA 0.04 0.18 0.93 -0.75 4.56 4.96 2kkvA14 TYR 91 HB2 0.06 0.01 0.13 -0.04 3.06 3.22 2kkvA14 TYR 91 HB3 0.07 -0.13 -0.05 -0.04 2.98 2.83 2kkvA14 TYR 91 HD2 0.09 -0.02 -0.01 -0.04 7.15 7.18 2kkvA14 TYR 91 HE2 0.06 -0.07 0.01 -0.04 6.85 6.81 2kkvA14 ILE 92 H 0.14 0.19 0.08 -0.55 8.25 8.12 2kkvA14 ILE 92 HA 0.07 0.13 0.65 -0.75 4.18 4.27 2kkvA14 ILE 92 HB 0.06 0.09 0.16 -0.04 1.89 2.16 2kkvA14 ILE 92 HG12 0.11 -0.10 -0.27 -0.04 1.49 1.19 2kkvA14 ILE 92 HG13 0.06 0.01 -0.34 -0.04 1.21 0.89 2kkvA14 ILE 92 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.89 2kkvA14 ILE 92 HD13 0.07 0.07 -0.05 -0.04 0.88 0.93 2kkvA14 ASP 93 H 0.03 0.11 0.25 -0.55 8.40 8.25 2kkvA14 ASP 93 HA 0.02 0.21 0.89 -0.75 4.63 5.00 2kkvA14 ASP 93 HB2 0.01 0.04 0.06 -0.04 2.71 2.77 2kkvA14 ASP 93 HB3 0.01 -0.03 0.17 -0.04 2.70 2.81 2kkvA14 SER 94 H 0.03 0.05 0.23 -0.55 8.46 8.21 2kkvA14 SER 94 HA 0.02 0.24 0.88 -0.75 4.49 4.87 2kkvA14 SER 94 HB2 0.02 0.03 -0.05 -0.04 3.95 3.91 2kkvA14 SER 94 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 2kkvA14 ASN 95 H 0.02 0.13 0.04 -0.55 8.53 8.18 2kkvA14 ASN 95 HA 0.04 0.24 0.90 -0.75 4.76 5.19 2kkvA14 ASN 95 HB2 0.02 -0.06 0.18 -0.04 2.88 2.97 2kkvA14 ASN 95 HB3 0.03 0.06 0.06 -0.04 2.79 2.90 2kkvA14 ASN 95 HD21 0.02 0.05 -0.12 -0.04 7.03 6.94 2kkvA14 ASN 95 HD22 0.02 -0.06 -0.06 -0.04 7.74 7.60 2kkvA14 PRO 96 HA 0.04 -0.00 0.36 -0.51 4.44 4.33 2kkvA14 PRO 96 HB2 0.06 0.14 -0.12 -0.04 2.28 2.31 2kkvA14 PRO 96 HB3 0.05 0.11 -0.08 -0.04 2.02 2.05 2kkvA14 PRO 96 HG2 0.08 0.02 -0.09 -0.04 2.03 1.99 2kkvA14 PRO 96 HG3 0.06 0.05 -0.01 -0.04 2.03 2.09 2kkvA14 PRO 96 HD2 0.06 0.13 0.22 -0.04 3.68 4.05 2kkvA14 PRO 96 HD3 0.05 0.18 -0.17 -0.04 3.65 3.66 2kkvA14 ALA 97 H 0.05 0.26 0.08 -0.55 8.40 8.25 2kkvA14 ALA 97 HA 0.04 -0.09 0.28 -0.75 4.34 3.81 2kkvA14 ALA 97 HB3 0.06 0.07 0.03 -0.04 1.41 1.53 2kkvA14 SER 98 H 0.03 -0.01 -0.22 -0.55 8.46 7.71 2kkvA14 SER 98 HA 0.01 0.12 0.35 -0.75 4.49 4.22 2kkvA14 SER 98 HB2 0.01 -0.08 0.09 -0.04 3.95 3.93 2kkvA14 SER 98 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 2kkvA14 ASP 99 H 0.01 0.22 0.21 -0.55 8.40 8.28 2kkvA14 ASP 99 HA -0.00 0.07 0.27 -0.75 4.63 4.21 2kkvA14 ASP 99 HB2 -0.00 -0.03 -0.22 -0.04 2.71 2.42 2kkvA14 ASP 99 HB3 -0.01 0.10 0.05 -0.04 2.70 2.79 2kkvA14 MET 100 H 0.00 0.37 -0.38 -0.55 8.47 7.92 2kkvA14 MET 100 HA -0.02 0.08 0.43 -0.75 4.52 4.26 2kkvA14 MET 100 HB2 0.00 -0.05 0.04 -0.04 2.15 2.10 2kkvA14 MET 100 HB3 0.01 -0.11 -0.13 -0.04 2.03 1.76 2kkvA14 MET 100 HG2 0.03 -0.02 0.03 -0.04 2.63 2.62 2kkvA14 MET 100 HG3 0.02 0.06 0.09 -0.04 2.56 2.67 2kkvA14 MET 100 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.00 2kkvA14 ALA 101 H 0.00 0.05 -0.27 -0.55 8.40 7.64 2kkvA14 ALA 101 HA -0.00 0.14 0.63 -0.75 4.34 4.36 2kkvA14 ALA 101 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2kkvA14 GLY 102 H -0.01 0.41 -0.12 -0.55 8.43 8.17 2kkvA14 GLY 102 HA2 -0.00 0.24 0.72 -0.51 4.01 4.46 2kkvA14 GLY 102 HA3 -0.01 0.07 0.22 -0.51 4.01 3.79 2kkvA14 ALA 103 H -0.01 0.21 0.08 -0.55 8.40 8.14 2kkvA14 ALA 103 HA -0.00 0.09 0.42 -0.75 4.34 4.09 2kkvA14 ALA 103 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 2kkvA14 LEU 104 H 0.00 0.45 0.40 -0.55 8.37 8.68 2kkvA14 LEU 104 HA 0.01 0.14 0.44 -0.75 4.35 4.18 2kkvA14 LEU 104 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 2kkvA14 LEU 104 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 2kkvA14 LEU 104 HG 0.01 0.04 -0.24 -0.04 1.64 1.41 2kkvA14 LEU 104 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.90 2kkvA14 LEU 104 HD23 0.01 0.06 0.14 -0.04 0.89 1.05 2kkvA14 SER 105 H 0.00 0.22 -0.47 -0.55 8.46 7.67 2kkvA14 SER 105 HA 0.00 0.19 0.64 -0.75 4.49 4.57 2kkvA14 SER 105 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 2kkvA14 SER 105 HB3 0.00 -0.03 -0.06 -0.04 3.93 3.80 2kkvA14 THR 106 H 0.00 0.18 -0.79 -0.55 8.28 7.13 2kkvA14 THR 106 HA -0.00 0.22 0.88 -0.75 4.39 4.74 2kkvA14 THR 106 HB -0.00 0.04 -0.03 -0.04 4.32 4.28 2kkvA14 THR 106 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 2kkvA14 THR 107 H 0.00 0.36 0.07 -0.55 8.28 8.16 2kkvA14 THR 107 HA 0.00 0.06 0.39 -0.75 4.39 4.09 2kkvA14 THR 107 HB 0.00 0.19 -0.19 -0.04 4.32 4.28 2kkvA14 THR 107 HG23 0.00 0.01 -0.24 -0.04 1.22 0.95 2kkvA14 LYS 108 H 0.00 0.09 0.09 -0.55 8.42 8.05 2kkvA14 LYS 108 HA 0.00 -0.08 0.37 -0.75 4.32 3.85 2kkvA14 LYS 108 HB2 -0.00 -0.04 -0.09 -0.04 1.87 1.70 2kkvA14 LYS 108 HB3 -0.00 0.20 0.21 -0.04 1.79 2.15 2kkvA14 LYS 108 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 2kkvA14 LYS 108 HG3 -0.01 0.02 -0.17 -0.04 1.46 1.26 2kkvA14 LYS 108 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 2kkvA14 LYS 108 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 2kkvA14 LYS 108 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2kkvA14 LYS 108 HE3 0.00 -0.06 0.09 -0.04 2.99 2.99 2kkvA14 ALA 109 H 0.01 -0.02 0.05 -0.55 8.40 7.89 2kkvA14 ALA 109 HA 0.00 0.24 0.61 -0.75 4.34 4.44 2kkvA14 ALA 109 HB3 0.03 -0.02 -0.00 -0.04 1.41 1.37 2kkvA14 ARG 110 H 0.01 -0.08 0.05 -0.55 8.46 7.90 2kkvA14 ARG 110 HA -0.07 -0.09 0.40 -0.75 4.34 3.82 2kkvA14 ARG 110 HB2 -0.04 -0.06 -0.13 -0.04 1.90 1.63 2kkvA14 ARG 110 HB3 -0.04 0.31 -0.03 -0.04 1.80 2.01 2kkvA14 ARG 110 HG2 -0.08 0.03 -0.32 -0.04 1.67 1.26 2kkvA14 ARG 110 HG3 -0.12 0.00 -0.07 -0.04 1.67 1.44 2kkvA14 ARG 110 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.04 2kkvA14 ARG 110 HD3 -0.04 0.04 -0.09 -0.04 3.22 3.09 2kkvA14 HIS 111 H -0.33 0.04 0.16 -0.55 8.41 7.73 2kkvA14 HIS 111 HA -0.07 0.26 0.74 -0.75 4.63 4.80 2kkvA14 HIS 111 HB2 0.06 0.03 0.04 -0.04 3.26 3.35 2kkvA14 HIS 111 HB3 0.03 -0.03 -0.04 -0.04 3.20 3.12 2kkvA14 HIS 111 HD2 0.05 -0.05 0.04 -0.04 6.97 6.95 2kkvA14 HIS 111 HE1 0.08 0.02 -0.00 -0.04 7.75 7.81 2kkvA14 TYR 112 H -0.38 0.00 0.16 -0.55 8.29 7.52 2kkvA14 TYR 112 HA -0.03 0.21 0.71 -0.75 4.56 4.70 2kkvA14 TYR 112 HB2 0.04 -0.12 -0.00 -0.04 3.06 2.94 2kkvA14 TYR 112 HB3 -0.00 0.14 0.02 -0.04 2.98 3.09 2kkvA14 TYR 112 HD2 0.27 -0.06 -0.09 -0.04 7.15 7.22 2kkvA14 TYR 112 HE2 0.07 -0.04 -0.00 -0.04 6.85 6.84 2kkvA14 PRO 113 HA -0.06 0.08 0.48 -0.51 4.44 4.43 2kkvA14 PRO 113 HB2 -0.16 0.12 0.01 -0.04 2.28 2.21 2kkvA14 PRO 113 HB3 -0.07 0.00 0.15 -0.04 2.02 2.07 2kkvA14 PRO 113 HG2 -0.11 0.09 0.06 -0.04 2.03 2.03 2kkvA14 PRO 113 HG3 -0.07 0.05 0.04 -0.04 2.03 2.02 2kkvA14 PRO 113 HD2 0.09 0.12 0.11 -0.04 3.68 3.96 2kkvA14 PRO 113 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 2kkvA14 LEU 114 H -0.06 -0.02 0.21 -0.55 8.37 7.96 2kkvA14 LEU 114 HA -0.01 0.25 0.85 -0.75 4.35 4.68 2kkvA14 LEU 114 HB2 -0.01 0.04 -0.00 -0.04 1.64 1.62 2kkvA14 LEU 114 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.63 2kkvA14 LEU 114 HG 0.01 -0.01 -0.10 -0.04 1.64 1.50 2kkvA14 LEU 114 HD13 0.02 0.01 0.07 -0.04 0.93 0.99 2kkvA14 LEU 114 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2kkvA14 GLU 115 H -0.06 -0.13 0.18 -0.55 8.60 8.05 2kkvA14 GLU 115 HA 0.03 0.17 0.77 -0.75 4.29 4.50 2kkvA14 GLU 115 HB2 0.02 0.04 -0.02 -0.04 2.09 2.09 2kkvA14 GLU 115 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 2kkvA14 GLU 115 HG2 -0.03 0.01 0.16 -0.04 2.34 2.44 2kkvA14 GLU 115 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 2kkvA14 HIS 116 H 0.14 0.21 0.06 -0.55 8.41 8.27 2kkvA14 HIS 116 HA 0.06 0.21 0.92 -0.75 4.63 5.06 2kkvA14 HIS 116 HB2 0.04 -0.00 0.14 -0.04 3.26 3.39 2kkvA14 HIS 116 HB3 0.04 0.00 0.06 -0.04 3.20 3.26 2kkvA14 HIS 116 HD2 0.05 0.01 -0.05 -0.04 6.97 6.93 2kkvA14 HIS 116 HE1 0.02 0.02 -0.11 -0.04 7.75 7.64 2kkvA14 HIS 117 H 0.12 0.28 -0.05 -0.55 8.41 8.22 2kkvA14 HIS 117 HA 0.09 0.17 0.91 -0.75 4.63 5.05 2kkvA14 HIS 117 HB2 0.01 -0.02 -0.06 -0.04 3.26 3.14 2kkvA14 HIS 117 HB3 -0.03 0.01 0.02 -0.04 3.20 3.15 2kkvA14 HIS 117 HD2 -0.12 -0.04 -0.26 -0.04 6.97 6.50 2kkvA14 HIS 117 HE1 -0.04 -0.01 0.00 -0.04 7.75 7.66 2kkvA14 HIS 118 H -0.56 0.21 0.14 -0.55 8.41 7.66 2kkvA14 HIS 118 HA -0.24 0.18 0.91 -0.75 4.63 4.73 2kkvA14 HIS 118 HB2 -0.03 0.04 0.05 -0.04 3.26 3.29 2kkvA14 HIS 118 HB3 -0.05 0.02 -0.14 -0.04 3.20 2.99 2kkvA14 HIS 118 HD2 -0.08 0.03 0.02 -0.04 6.97 6.89 2kkvA14 HIS 118 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.61 2kkvA14 HIS 119 H -0.09 0.13 0.12 -0.55 8.41 8.02 2kkvA14 HIS 119 HA -0.04 0.11 0.60 -0.75 4.63 4.55 2kkvA14 HIS 119 HB2 0.11 -0.01 0.00 -0.04 3.26 3.32 2kkvA14 HIS 119 HB3 0.08 0.06 -0.00 -0.04 3.20 3.29 2kkvA14 HIS 119 HD2 0.14 0.02 -0.07 -0.04 6.97 7.01 2kkvA14 HIS 119 HE1 0.05 0.02 -0.02 -0.04 7.75 7.76 2kkvA14 HIS 120 H 0.20 0.14 0.13 -0.55 8.41 8.34 2kkvA14 HIS 120 HA 0.00 0.07 0.63 -0.75 4.63 4.58 2kkvA14 HIS 120 HB2 -0.03 0.02 0.09 -0.04 3.26 3.31 2kkvA14 HIS 120 HB3 0.02 -0.00 0.19 -0.04 3.20 3.37 2kkvA14 HIS 120 HD2 -0.02 -0.01 0.00 -0.04 6.97 6.90 2kkvA14 HIS 120 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.67 2kkvA14 HIS 121 H -0.29 0.18 0.10 -0.55 8.41 7.84 2kkvA14 HIS 121 HA -0.18 0.22 0.56 -0.75 4.63 4.48 2kkvA14 HIS 121 HB2 -0.04 0.01 0.04 -0.04 3.26 3.23 2kkvA14 HIS 121 HB3 -0.01 0.04 -0.19 -0.04 3.20 2.99 2kkvA14 HIS 121 HD2 0.08 0.14 -0.10 -0.04 6.97 7.04 2kkvA14 HIS 121 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71