============================================================================= 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 -15.570 7.489 -1.164 -99.200 -91.000 PHE 9 1.000 -3.799 2.428 -3.223 -99.200 -91.000 TRP 16 1.040 -5.976 -6.527 -5.914 -99.200 -91.000 TRP6 16 1.020 -3.887 -7.007 -4.935 -99.200 -91.000 HIS 17 0.900 -3.371 -8.543 0.364 -99.200 -91.000 TRP 23 1.040 -6.072 -19.027 3.500 -99.200 -91.000 TRP6 23 1.020 -3.895 -19.714 2.899 -99.200 -91.000 HIS 27 0.900 -2.701 -15.600 13.356 -99.200 -91.000 TYR 34 0.840 3.522 -4.238 10.910 -99.200 -91.000 TYR 38 0.840 7.780 -0.634 9.955 -99.200 -91.000 PHE 40 1.000 -1.512 3.181 2.436 -99.200 -91.000 HIS 42 0.900 5.439 13.028 4.112 -99.200 -91.000 HIS 55 0.900 8.197 13.694 -5.320 -99.200 -91.000 HIS 69 0.900 17.652 -3.311 3.322 -99.200 -91.000 TYR 85 0.840 -9.322 -5.324 -9.876 -99.200 -91.000 TYR 91 0.840 -12.410 4.097 -7.966 -99.200 -91.000 HIS 111 0.900 5.988 -16.253 -14.387 -99.200 -91.000 TYR 112 0.840 2.475 -23.770 -12.055 -99.200 -91.000 HIS 116 0.900 -5.912 -25.126 -19.117 -99.200 -91.000 HIS 117 0.900 -9.974 -18.014 -19.689 -99.200 -91.000 HIS 118 0.900 -11.237 -24.176 -25.373 -99.200 -91.000 HIS 119 0.900 -16.597 -22.729 -21.037 -99.200 -91.000 HIS 120 0.900 -16.304 -27.486 -28.557 -99.200 -91.000 HIS 121 0.900 -21.693 -27.829 -24.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkvA13 MET 1 HA 0.01 -0.07 0.15 -0.75 4.52 3.85 2kkvA13 MET 1 HB2 0.01 0.01 -0.09 -0.04 2.15 2.04 2kkvA13 MET 1 HB3 0.01 -0.01 -0.08 -0.04 2.03 1.91 2kkvA13 MET 1 HG2 0.02 0.02 -0.03 -0.04 2.63 2.59 2kkvA13 MET 1 HG3 0.02 -0.03 0.01 -0.04 2.56 2.51 2kkvA13 MET 1 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 2kkvA13 GLU 2 H 0.01 0.09 0.03 -0.55 8.60 8.18 2kkvA13 GLU 2 HA 0.01 0.15 0.74 -0.75 4.29 4.44 2kkvA13 GLU 2 HB2 0.00 -0.03 0.18 -0.04 2.09 2.20 2kkvA13 GLU 2 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.94 2kkvA13 GLU 2 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 2kkvA13 GLU 2 HG3 0.01 0.06 -0.03 -0.04 2.34 2.33 2kkvA13 ASN 3 H 0.01 0.31 0.06 -0.55 8.53 8.36 2kkvA13 ASN 3 HA -0.01 0.13 0.67 -0.75 4.76 4.80 2kkvA13 ASN 3 HB2 0.02 0.01 0.16 -0.04 2.88 3.02 2kkvA13 ASN 3 HB3 0.01 0.00 -0.03 -0.04 2.79 2.73 2kkvA13 ASN 3 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.93 2kkvA13 ASN 3 HD22 0.01 0.02 -0.05 -0.04 7.74 7.69 2kkvA13 SER 4 H -0.01 0.29 0.05 -0.55 8.46 8.24 2kkvA13 SER 4 HA 0.00 0.12 0.62 -0.75 4.49 4.48 2kkvA13 SER 4 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.02 2kkvA13 SER 4 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 2kkvA13 GLY 5 H 0.01 0.39 0.23 -0.55 8.43 8.51 2kkvA13 GLY 5 HA2 -0.03 0.01 0.45 -0.51 4.01 3.93 2kkvA13 GLY 5 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 2kkvA13 ALA 6 H -0.07 -0.04 0.08 -0.55 8.40 7.81 2kkvA13 ALA 6 HA 0.06 0.30 0.91 -0.75 4.34 4.87 2kkvA13 ALA 6 HB3 -0.21 -0.03 0.12 -0.04 1.41 1.25 2kkvA13 TYR 7 H -0.38 -0.11 0.22 -0.55 8.29 7.47 2kkvA13 TYR 7 HA 0.05 0.19 0.51 -0.75 4.56 4.56 2kkvA13 TYR 7 HB2 0.13 0.03 0.19 -0.04 3.06 3.37 2kkvA13 TYR 7 HB3 0.09 0.20 -0.06 -0.04 2.98 3.17 2kkvA13 TYR 7 HD2 0.03 0.03 -0.19 -0.04 7.15 6.98 2kkvA13 TYR 7 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 2kkvA13 THR 8 H -0.23 -0.16 0.19 -0.55 8.28 7.54 2kkvA13 THR 8 HA -0.13 0.28 0.86 -0.75 4.39 4.64 2kkvA13 THR 8 HB -0.12 -0.13 0.26 -0.04 4.32 4.29 2kkvA13 THR 8 HG23 -0.34 0.04 0.01 -0.04 1.22 0.89 2kkvA13 PHE 9 H 0.03 0.23 0.16 -0.55 8.34 8.21 2kkvA13 PHE 9 HA -0.09 0.14 0.29 -0.75 4.62 4.21 2kkvA13 PHE 9 HB2 -0.11 0.02 0.01 -0.04 3.15 3.04 2kkvA13 PHE 9 HB3 -0.14 0.05 0.05 -0.04 3.06 2.98 2kkvA13 PHE 9 HD2 0.09 0.01 -0.05 -0.04 7.28 7.29 2kkvA13 PHE 9 HE2 0.17 0.02 -0.01 -0.04 7.38 7.52 2kkvA13 PHE 9 HZ 0.14 0.03 0.08 -0.04 7.32 7.54 2kkvA13 GLU 10 H 0.00 0.06 -0.13 -0.55 8.60 7.98 2kkvA13 GLU 10 HA -0.02 0.13 0.30 -0.75 4.29 3.94 2kkvA13 GLU 10 HB2 -0.06 -0.05 0.03 -0.04 2.09 1.97 2kkvA13 GLU 10 HB3 -0.01 0.11 0.03 -0.04 1.99 2.08 2kkvA13 GLU 10 HG2 -0.01 0.12 0.02 -0.04 2.34 2.43 2kkvA13 GLU 10 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 2kkvA13 THR 11 H -0.10 0.07 -0.33 -0.55 8.28 7.37 2kkvA13 THR 11 HA -0.07 0.16 0.20 -0.75 4.39 3.92 2kkvA13 THR 11 HB -0.05 -0.31 0.04 -0.04 4.32 3.96 2kkvA13 THR 11 HG23 -0.03 0.14 -0.23 -0.04 1.22 1.06 2kkvA13 ILE 12 H -0.12 0.22 -0.40 -0.55 8.25 7.40 2kkvA13 ILE 12 HA 0.10 0.13 0.45 -0.75 4.18 4.10 2kkvA13 ILE 12 HB -0.13 0.07 0.09 -0.04 1.89 1.88 2kkvA13 ILE 12 HG12 -0.10 0.05 -0.04 -0.04 1.49 1.36 2kkvA13 ILE 12 HG13 0.03 -0.01 -0.04 -0.04 1.21 1.15 2kkvA13 ILE 12 HG23 0.37 0.01 -0.10 -0.04 0.93 1.18 2kkvA13 ILE 12 HD13 0.28 0.01 -0.12 -0.04 0.88 1.01 2kkvA13 ALA 13 H -0.27 0.33 -0.05 -0.55 8.40 7.86 2kkvA13 ALA 13 HA -0.83 0.04 0.45 -0.75 4.34 3.26 2kkvA13 ALA 13 HB3 -0.39 0.03 0.08 -0.04 1.41 1.09 2kkvA13 ARG 14 H -0.25 0.46 -0.30 -0.55 8.46 7.82 2kkvA13 ARG 14 HA -0.22 0.01 0.22 -0.75 4.34 3.59 2kkvA13 ARG 14 HB2 -0.12 0.14 0.04 -0.04 1.90 1.91 2kkvA13 ARG 14 HB3 -0.10 0.11 -0.07 -0.04 1.80 1.70 2kkvA13 ARG 14 HG2 -0.09 -0.04 0.01 -0.04 1.67 1.51 2kkvA13 ARG 14 HG3 -0.06 0.04 -0.02 -0.04 1.67 1.59 2kkvA13 ARG 14 HD2 -0.06 0.01 -0.18 -0.04 3.22 2.95 2kkvA13 ARG 14 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.08 2kkvA13 GLU 15 H -0.25 0.27 -0.69 -0.55 8.60 7.38 2kkvA13 GLU 15 HA -0.07 0.06 0.30 -0.75 4.29 3.83 2kkvA13 GLU 15 HB2 0.02 0.08 0.10 -0.04 2.09 2.25 2kkvA13 GLU 15 HB3 -0.06 0.05 0.17 -0.04 1.99 2.12 2kkvA13 GLU 15 HG2 0.16 -0.01 -0.02 -0.04 2.34 2.43 2kkvA13 GLU 15 HG3 0.04 -0.01 -0.18 -0.04 2.34 2.15 2kkvA13 TRP 16 H -0.44 0.27 0.03 -0.55 7.97 7.29 2kkvA13 TRP 16 HA -0.12 0.12 0.50 -0.75 4.62 4.37 2kkvA13 TRP 16 HB2 -0.15 -0.01 0.03 -0.04 3.23 3.06 2kkvA13 TRP 16 HB3 -0.43 -0.00 0.07 -0.04 3.23 2.83 2kkvA13 TRP 16 HD1 -0.70 0.02 0.07 -0.04 7.22 6.57 2kkvA13 TRP 16 HE1 -0.13 -0.08 -0.10 -0.04 10.20 9.85 2kkvA13 TRP 16 HE3 0.01 -0.00 -0.38 -0.04 7.59 7.17 2kkvA13 TRP 16 HZ2 -0.08 -0.07 -0.08 -0.04 7.44 7.16 2kkvA13 TRP 16 HZ3 0.11 0.01 -0.05 -0.04 7.13 7.17 2kkvA13 TRP 16 HH2 -0.06 -0.01 0.02 -0.04 7.19 7.10 2kkvA13 HIS 17 H -1.06 0.49 -0.04 -0.55 8.41 7.26 2kkvA13 HIS 17 HA -0.16 0.06 0.39 -0.75 4.63 4.16 2kkvA13 HIS 17 HB2 -1.80 -0.08 0.09 -0.04 3.26 1.43 2kkvA13 HIS 17 HB3 -0.72 0.08 -0.07 -0.04 3.20 2.45 2kkvA13 HIS 17 HD2 0.05 -0.05 0.05 -0.04 6.97 6.97 2kkvA13 HIS 17 HE1 -0.12 -0.07 -0.02 -0.04 7.75 7.49 2kkvA13 GLU 18 H -0.22 0.24 -0.66 -0.55 8.60 7.42 2kkvA13 GLU 18 HA -0.18 -0.02 0.15 -0.75 4.29 3.49 2kkvA13 GLU 18 HB2 -0.11 0.58 0.19 -0.04 2.09 2.70 2kkvA13 GLU 18 HB3 -0.07 0.00 0.05 -0.04 1.99 1.93 2kkvA13 GLU 18 HG2 -0.06 -0.07 -0.24 -0.04 2.34 1.93 2kkvA13 GLU 18 HG3 -0.07 -0.05 0.00 -0.04 2.34 2.18 2kkvA13 SER 19 H -0.08 0.25 -0.30 -0.55 8.46 7.78 2kkvA13 SER 19 HA -0.03 0.05 0.33 -0.75 4.49 4.09 2kkvA13 SER 19 HB2 0.03 0.01 0.03 -0.04 3.95 3.98 2kkvA13 SER 19 HB3 0.04 0.06 0.00 -0.04 3.93 4.00 2kkvA13 ASN 20 H -0.29 0.61 -0.67 -0.55 8.53 7.63 2kkvA13 ASN 20 HA -0.29 0.07 0.91 -0.75 4.76 4.69 2kkvA13 ASN 20 HB2 -0.01 -0.01 -0.18 -0.04 2.88 2.63 2kkvA13 ASN 20 HB3 -0.10 0.06 0.12 -0.04 2.79 2.82 2kkvA13 ASN 20 HD21 -0.03 0.03 -0.06 -0.04 7.03 6.92 2kkvA13 ASN 20 HD22 0.02 -0.05 -0.10 -0.04 7.74 7.57 2kkvA13 LYS 21 H -0.69 0.10 -0.14 -0.55 8.42 7.13 2kkvA13 LYS 21 HA -0.27 0.06 0.30 -0.75 4.32 3.65 2kkvA13 LYS 21 HB2 -0.47 0.26 -0.20 -0.04 1.87 1.42 2kkvA13 LYS 21 HB3 -0.29 -0.14 0.05 -0.04 1.79 1.37 2kkvA13 LYS 21 HG2 -0.02 0.03 0.08 -0.04 1.46 1.51 2kkvA13 LYS 21 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.35 2kkvA13 LYS 21 HD2 -0.11 -0.02 -0.21 -0.04 1.69 1.31 2kkvA13 LYS 21 HD3 -0.13 -0.02 -0.18 -0.04 1.68 1.30 2kkvA13 LYS 21 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2kkvA13 LYS 21 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2kkvA13 ARG 22 H -0.47 0.26 -0.04 -0.55 8.46 7.65 2kkvA13 ARG 22 HA -0.54 0.08 0.55 -0.75 4.34 3.68 2kkvA13 ARG 22 HB2 -0.17 0.07 -0.40 -0.04 1.90 1.36 2kkvA13 ARG 22 HB3 -0.13 -0.06 -0.05 -0.04 1.80 1.52 2kkvA13 ARG 22 HG2 -0.12 0.08 0.06 -0.04 1.67 1.65 2kkvA13 ARG 22 HG3 -0.06 -0.02 -0.07 -0.04 1.67 1.48 2kkvA13 ARG 22 HD2 -0.22 -0.10 -0.36 -0.04 3.22 2.51 2kkvA13 ARG 22 HD3 -0.06 -0.00 -0.17 -0.04 3.22 2.95 2kkvA13 TRP 23 H -0.27 0.19 0.05 -0.55 7.97 7.39 2kkvA13 TRP 23 HA -0.05 0.09 0.51 -0.75 4.62 4.41 2kkvA13 TRP 23 HB2 -0.06 0.00 0.23 -0.04 3.23 3.36 2kkvA13 TRP 23 HB3 -0.05 0.02 0.09 -0.04 3.23 3.26 2kkvA13 TRP 23 HD1 -0.04 0.01 0.00 -0.04 7.22 7.15 2kkvA13 TRP 23 HE1 -0.03 0.14 0.04 -0.04 10.20 10.31 2kkvA13 TRP 23 HE3 -0.05 -0.03 0.08 -0.04 7.59 7.54 2kkvA13 TRP 23 HZ2 -0.02 0.07 0.02 -0.04 7.44 7.46 2kkvA13 TRP 23 HZ3 -0.03 0.01 0.01 -0.04 7.13 7.08 2kkvA13 TRP 23 HH2 -0.02 0.02 -0.00 -0.04 7.19 7.14 2kkvA13 SER 24 H 0.01 0.43 0.22 -0.55 8.46 8.57 2kkvA13 SER 24 HA 0.04 0.02 0.31 -0.75 4.49 4.11 2kkvA13 SER 24 HB2 -0.02 -0.16 0.08 -0.04 3.95 3.81 2kkvA13 SER 24 HB3 -0.10 0.29 0.37 -0.04 3.93 4.45 2kkvA13 GLU 25 H 0.04 0.23 0.15 -0.55 8.60 8.49 2kkvA13 GLU 25 HA 0.02 0.14 0.32 -0.75 4.29 4.02 2kkvA13 GLU 25 HB2 0.02 0.06 0.05 -0.04 2.09 2.19 2kkvA13 GLU 25 HB3 0.03 0.08 0.12 -0.04 1.99 2.17 2kkvA13 GLU 25 HG2 0.04 -0.08 0.06 -0.04 2.34 2.32 2kkvA13 GLU 25 HG3 0.03 0.09 0.03 -0.04 2.34 2.44 2kkvA13 ASP 26 H 0.09 0.08 -0.16 -0.55 8.40 7.87 2kkvA13 ASP 26 HA 0.04 0.13 0.48 -0.75 4.63 4.52 2kkvA13 ASP 26 HB2 0.20 -0.04 0.09 -0.04 2.71 2.92 2kkvA13 ASP 26 HB3 0.02 0.07 -0.01 -0.04 2.70 2.74 2kkvA13 HIS 27 H 0.31 0.10 -0.21 -0.55 8.41 8.07 2kkvA13 HIS 27 HA -0.02 0.07 0.40 -0.75 4.63 4.32 2kkvA13 HIS 27 HB2 -0.03 0.12 0.02 -0.04 3.26 3.33 2kkvA13 HIS 27 HB3 -0.04 0.03 0.00 -0.04 3.20 3.15 2kkvA13 HIS 27 HD2 -0.03 0.03 -0.03 -0.04 6.97 6.90 2kkvA13 HIS 27 HE1 0.00 0.01 -0.02 -0.04 7.75 7.71 2kkvA13 ARG 28 H 0.07 0.50 -0.12 -0.55 8.46 8.36 2kkvA13 ARG 28 HA -0.01 0.06 0.44 -0.75 4.34 4.08 2kkvA13 ARG 28 HB2 -0.04 0.05 0.08 -0.04 1.90 1.95 2kkvA13 ARG 28 HB3 0.01 -0.07 0.14 -0.04 1.80 1.84 2kkvA13 ARG 28 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 2kkvA13 ARG 28 HG3 -0.01 0.02 -0.31 -0.04 1.67 1.33 2kkvA13 ARG 28 HD2 -0.03 -0.04 0.09 -0.04 3.22 3.19 2kkvA13 ARG 28 HD3 -0.07 0.05 -0.00 -0.04 3.22 3.15 2kkvA13 SER 29 H 0.02 0.40 -0.30 -0.55 8.46 8.04 2kkvA13 SER 29 HA 0.01 0.08 0.46 -0.75 4.49 4.29 2kkvA13 SER 29 HB2 0.01 0.08 0.15 -0.04 3.95 4.15 2kkvA13 SER 29 HB3 0.01 0.04 0.17 -0.04 3.93 4.10 2kkvA13 ARG 30 H -0.00 0.47 -0.08 -0.55 8.46 8.30 2kkvA13 ARG 30 HA 0.00 0.04 0.35 -0.75 4.34 3.98 2kkvA13 ARG 30 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.87 2kkvA13 ARG 30 HB3 -0.04 0.06 0.14 -0.04 1.80 1.92 2kkvA13 ARG 30 HG2 -0.05 0.10 0.21 -0.04 1.67 1.89 2kkvA13 ARG 30 HG3 -0.05 0.01 -0.12 -0.04 1.67 1.47 2kkvA13 ARG 30 HD2 -0.18 -0.02 -0.03 -0.04 3.22 2.95 2kkvA13 ARG 30 HD3 -0.16 -0.01 -0.00 -0.04 3.22 3.01 2kkvA13 VAL 31 H 0.01 0.39 -0.37 -0.55 8.24 7.72 2kkvA13 VAL 31 HA 0.06 0.00 0.36 -0.75 4.13 3.80 2kkvA13 VAL 31 HB 0.04 -0.05 0.06 -0.04 2.12 2.13 2kkvA13 VAL 31 HG13 -0.03 0.08 0.04 -0.04 0.97 1.02 2kkvA13 VAL 31 HG23 0.01 0.06 -0.09 -0.04 0.95 0.90 2kkvA13 LEU 32 H 0.03 0.40 -0.60 -0.55 8.37 7.65 2kkvA13 LEU 32 HA 0.04 0.05 0.48 -0.75 4.35 4.18 2kkvA13 LEU 32 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 2kkvA13 LEU 32 HB3 0.02 0.14 0.14 -0.04 1.64 1.90 2kkvA13 LEU 32 HG 0.02 -0.03 -0.11 -0.04 1.64 1.48 2kkvA13 LEU 32 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 2kkvA13 LEU 32 HD23 0.01 -0.00 0.00 -0.04 0.89 0.85 2kkvA13 ARG 33 H 0.05 0.41 -0.15 -0.55 8.46 8.21 2kkvA13 ARG 33 HA 0.04 0.09 0.51 -0.75 4.34 4.22 2kkvA13 ARG 33 HB2 0.06 0.21 0.19 -0.04 1.90 2.31 2kkvA13 ARG 33 HB3 0.05 -0.03 0.04 -0.04 1.80 1.82 2kkvA13 ARG 33 HG2 0.02 -0.01 0.04 -0.04 1.67 1.68 2kkvA13 ARG 33 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 2kkvA13 ARG 33 HD2 0.02 -0.10 -0.00 -0.04 3.22 3.09 2kkvA13 ARG 33 HD3 0.02 0.04 0.09 -0.04 3.22 3.32 2kkvA13 TYR 34 H 0.17 0.25 -0.28 -0.55 8.29 7.87 2kkvA13 TYR 34 HA 0.04 0.06 0.47 -0.75 4.56 4.37 2kkvA13 TYR 34 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 2kkvA13 TYR 34 HB3 0.01 0.15 0.07 -0.04 2.98 3.17 2kkvA13 TYR 34 HD2 0.03 0.03 -0.05 -0.04 7.15 7.12 2kkvA13 TYR 34 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 2kkvA13 LEU 35 H 0.10 0.34 -0.45 -0.55 8.37 7.81 2kkvA13 LEU 35 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 2kkvA13 LEU 35 HB2 0.06 0.04 0.14 -0.04 1.64 1.84 2kkvA13 LEU 35 HB3 0.06 0.29 0.12 -0.04 1.64 2.07 2kkvA13 LEU 35 HG 0.14 0.03 -0.12 -0.04 1.64 1.66 2kkvA13 LEU 35 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.87 2kkvA13 LEU 35 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 2kkvA13 GLU 36 H 0.01 0.25 -0.49 -0.55 8.60 7.82 2kkvA13 GLU 36 HA 0.03 0.11 0.49 -0.75 4.29 4.17 2kkvA13 GLU 36 HB2 -0.01 0.19 0.11 -0.04 2.09 2.34 2kkvA13 GLU 36 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 2kkvA13 GLU 36 HG2 0.03 0.05 0.05 -0.04 2.34 2.42 2kkvA13 GLU 36 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 2kkvA13 LEU 37 H -0.12 0.15 -0.43 -0.55 8.37 7.42 2kkvA13 LEU 37 HA -0.16 0.09 0.36 -0.75 4.35 3.88 2kkvA13 LEU 37 HB2 -0.15 0.04 0.14 -0.04 1.64 1.63 2kkvA13 LEU 37 HB3 -0.45 -0.03 0.19 -0.04 1.64 1.31 2kkvA13 LEU 37 HG -0.14 -0.00 0.01 -0.04 1.64 1.46 2kkvA13 LEU 37 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 2kkvA13 LEU 37 HD23 -0.44 -0.01 -0.14 -0.04 0.89 0.26 2kkvA13 TYR 38 H -0.33 0.45 0.10 -0.55 8.29 7.96 2kkvA13 TYR 38 HA -0.17 0.16 0.57 -0.75 4.56 4.36 2kkvA13 TYR 38 HB2 -0.65 0.03 0.08 -0.04 3.06 2.48 2kkvA13 TYR 38 HB3 -0.17 -0.05 0.08 -0.04 2.98 2.81 2kkvA13 TYR 38 HD2 -0.28 -0.02 0.02 -0.04 7.15 6.82 2kkvA13 TYR 38 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.78 2kkvA13 ILE 39 H -0.11 0.30 -0.52 -0.55 8.25 7.38 2kkvA13 ILE 39 HA -0.21 0.05 0.98 -0.75 4.18 4.25 2kkvA13 ILE 39 HB -0.16 0.47 0.20 -0.04 1.89 2.36 2kkvA13 ILE 39 HG12 -0.08 -0.04 -0.21 -0.04 1.49 1.12 2kkvA13 ILE 39 HG13 -0.09 -0.03 -0.05 -0.04 1.21 1.00 2kkvA13 ILE 39 HG23 -0.95 -0.03 -0.05 -0.04 0.93 -0.14 2kkvA13 ILE 39 HD13 -0.09 0.05 -0.17 -0.04 0.88 0.63 2kkvA13 PHE 40 H -0.27 0.09 0.08 -0.55 8.34 7.69 2kkvA13 PHE 40 HA -0.02 -0.10 0.22 -0.75 4.62 3.97 2kkvA13 PHE 40 HB2 -0.03 0.37 0.13 -0.04 3.15 3.57 2kkvA13 PHE 40 HB3 -0.05 -0.15 -0.05 -0.04 3.06 2.77 2kkvA13 PHE 40 HD2 -0.04 0.06 -0.12 -0.04 7.28 7.13 2kkvA13 PHE 40 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.21 2kkvA13 PHE 40 HZ 0.28 -0.04 -0.07 -0.04 7.32 7.44 2kkvA13 PRO 41 HA -0.00 0.29 0.22 -0.51 4.44 4.43 2kkvA13 PRO 41 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 2kkvA13 PRO 41 HB3 -0.04 0.17 -0.00 -0.04 2.02 2.11 2kkvA13 PRO 41 HG2 0.06 -0.16 0.07 -0.04 2.03 1.96 2kkvA13 PRO 41 HG3 0.01 0.15 -0.09 -0.04 2.03 2.06 2kkvA13 PRO 41 HD2 0.05 -0.01 0.12 -0.04 3.68 3.80 2kkvA13 PRO 41 HD3 -0.02 0.23 -0.15 -0.04 3.65 3.67 2kkvA13 HIS 42 H 0.13 0.09 0.03 -0.55 8.41 8.11 2kkvA13 HIS 42 HA -0.00 0.29 0.88 -0.75 4.63 5.05 2kkvA13 HIS 42 HB2 0.00 0.02 0.03 -0.04 3.26 3.28 2kkvA13 HIS 42 HB3 0.01 -0.03 0.04 -0.04 3.20 3.18 2kkvA13 HIS 42 HD2 0.01 -0.05 -0.08 -0.04 6.97 6.80 2kkvA13 HIS 42 HE1 -0.00 0.02 0.02 -0.04 7.75 7.74 2kkvA13 ILE 43 H 0.10 0.05 -0.33 -0.55 8.25 7.51 2kkvA13 ILE 43 HA -0.02 0.23 0.66 -0.75 4.18 4.30 2kkvA13 ILE 43 HB 0.01 -0.01 0.18 -0.04 1.89 2.03 2kkvA13 ILE 43 HG12 0.14 -0.10 0.00 -0.04 1.49 1.49 2kkvA13 ILE 43 HG13 0.31 0.09 -0.17 -0.04 1.21 1.40 2kkvA13 ILE 43 HG23 0.09 -0.00 -0.08 -0.04 0.93 0.90 2kkvA13 ILE 43 HD13 0.11 0.01 0.02 -0.04 0.88 0.98 2kkvA13 GLY 44 H -0.01 0.25 -0.42 -0.55 8.43 7.71 2kkvA13 GLY 44 HA2 -0.15 0.03 0.35 -0.51 4.01 3.73 2kkvA13 GLY 44 HA3 -0.04 0.21 0.32 -0.51 4.01 4.00 2kkvA13 SER 45 H -0.11 0.08 -0.38 -0.55 8.46 7.49 2kkvA13 SER 45 HA -0.12 0.19 0.64 -0.75 4.49 4.44 2kkvA13 SER 45 HB2 -0.10 -0.00 0.02 -0.04 3.95 3.83 2kkvA13 SER 45 HB3 -0.08 -0.00 0.15 -0.04 3.93 3.96 2kkvA13 SER 46 H -0.18 0.32 -0.50 -0.55 8.46 7.56 2kkvA13 SER 46 HA -0.09 0.08 0.57 -0.75 4.49 4.29 2kkvA13 SER 46 HB2 -0.22 0.04 0.09 -0.04 3.95 3.82 2kkvA13 SER 46 HB3 -0.12 -0.00 0.28 -0.04 3.93 4.04 2kkvA13 ASP 47 H -0.08 0.44 0.26 -0.55 8.40 8.46 2kkvA13 ASP 47 HA -0.07 0.19 0.86 -0.75 4.63 4.86 2kkvA13 ASP 47 HB2 -0.02 0.12 0.08 -0.04 2.71 2.85 2kkvA13 ASP 47 HB3 -0.01 -0.09 0.08 -0.04 2.70 2.64 2kkvA13 ILE 48 H -0.00 0.16 0.16 -0.55 8.25 8.03 2kkvA13 ILE 48 HA 0.15 0.15 0.58 -0.75 4.18 4.31 2kkvA13 ILE 48 HB 0.09 -0.19 -0.05 -0.04 1.89 1.70 2kkvA13 ILE 48 HG12 0.05 0.06 -0.32 -0.04 1.49 1.23 2kkvA13 ILE 48 HG13 0.31 -0.02 -0.02 -0.04 1.21 1.44 2kkvA13 ILE 48 HG23 -0.13 0.07 0.08 -0.04 0.93 0.91 2kkvA13 ILE 48 HD13 -0.41 0.05 -0.24 -0.04 0.88 0.24 2kkvA13 ARG 49 H 0.05 0.02 -0.01 -0.55 8.46 7.97 2kkvA13 ARG 49 HA 0.13 0.14 0.30 -0.75 4.34 4.15 2kkvA13 ARG 49 HB2 0.08 -0.07 0.04 -0.04 1.90 1.91 2kkvA13 ARG 49 HB3 0.11 0.21 0.12 -0.04 1.80 2.20 2kkvA13 ARG 49 HG2 0.29 -0.00 -0.03 -0.04 1.67 1.89 2kkvA13 ARG 49 HG3 0.14 -0.16 0.07 -0.04 1.67 1.68 2kkvA13 ARG 49 HD2 0.30 -0.00 0.06 -0.04 3.22 3.54 2kkvA13 ARG 49 HD3 0.13 -0.08 0.06 -0.04 3.22 3.29 2kkvA13 GLN 50 H 0.02 -0.10 -0.56 -0.55 8.47 7.29 2kkvA13 GLN 50 HA 0.02 0.21 0.84 -0.75 4.36 4.67 2kkvA13 GLN 50 HB2 0.00 -0.08 0.13 -0.04 2.15 2.15 2kkvA13 GLN 50 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2kkvA13 GLN 50 HG2 0.03 -0.02 -0.44 -0.04 2.40 1.93 2kkvA13 GLN 50 HG3 0.01 -0.00 -0.04 -0.04 2.39 2.32 2kkvA13 GLN 50 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 2kkvA13 GLN 50 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2kkvA13 LEU 51 H 0.01 0.19 -0.10 -0.55 8.37 7.92 2kkvA13 LEU 51 HA -0.09 0.13 0.87 -0.75 4.35 4.51 2kkvA13 LEU 51 HB2 -0.10 0.13 0.06 -0.04 1.64 1.69 2kkvA13 LEU 51 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 2kkvA13 LEU 51 HG -0.08 0.02 0.10 -0.04 1.64 1.64 2kkvA13 LEU 51 HD13 -0.34 -0.01 0.08 -0.04 0.93 0.63 2kkvA13 LEU 51 HD23 -0.16 -0.02 0.01 -0.04 0.89 0.68 2kkvA13 LYS 52 H -0.06 0.10 0.18 -0.55 8.42 8.09 2kkvA13 LYS 52 HA -0.03 0.09 0.43 -0.75 4.32 4.07 2kkvA13 LYS 52 HB2 0.02 -0.00 0.10 -0.04 1.87 1.95 2kkvA13 LYS 52 HB3 0.01 -0.07 0.11 -0.04 1.79 1.80 2kkvA13 LYS 52 HG2 -0.03 0.00 0.13 -0.04 1.46 1.51 2kkvA13 LYS 52 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2kkvA13 LYS 52 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 2kkvA13 LYS 52 HD3 -0.04 0.02 -0.16 -0.04 1.68 1.45 2kkvA13 LYS 52 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.89 2kkvA13 LYS 52 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 2kkvA13 THR 53 H -0.00 0.10 0.16 -0.55 8.28 7.99 2kkvA13 THR 53 HA 0.06 0.23 0.65 -0.75 4.39 4.57 2kkvA13 THR 53 HB 0.19 -0.18 0.24 -0.04 4.32 4.52 2kkvA13 THR 53 HG23 0.05 0.05 0.08 -0.04 1.22 1.37 2kkvA13 SER 54 H 0.11 0.24 0.14 -0.55 8.46 8.41 2kkvA13 SER 54 HA 0.05 0.09 0.30 -0.75 4.49 4.18 2kkvA13 SER 54 HB2 0.00 0.05 0.05 -0.04 3.95 4.00 2kkvA13 SER 54 HB3 0.00 0.10 0.13 -0.04 3.93 4.12 2kkvA13 HIS 55 H 0.29 0.02 -1.11 -0.55 8.41 7.07 2kkvA13 HIS 55 HA -0.01 0.15 0.58 -0.75 4.63 4.60 2kkvA13 HIS 55 HB2 0.01 -0.01 -0.01 -0.04 3.26 3.22 2kkvA13 HIS 55 HB3 -0.01 0.06 0.04 -0.04 3.20 3.24 2kkvA13 HIS 55 HD2 -0.01 0.04 0.01 -0.04 6.97 6.97 2kkvA13 HIS 55 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 2kkvA13 LEU 56 H 0.11 0.54 -0.08 -0.55 8.37 8.39 2kkvA13 LEU 56 HA 0.07 0.06 0.42 -0.75 4.35 4.15 2kkvA13 LEU 56 HB2 0.06 -0.04 0.07 -0.04 1.64 1.69 2kkvA13 LEU 56 HB3 0.06 -0.02 0.06 -0.04 1.64 1.71 2kkvA13 LEU 56 HG 0.06 0.11 -0.01 -0.04 1.64 1.76 2kkvA13 LEU 56 HD13 0.04 0.01 -0.31 -0.04 0.93 0.62 2kkvA13 LEU 56 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 2kkvA13 LEU 57 H 0.03 0.23 -0.77 -0.55 8.37 7.32 2kkvA13 LEU 57 HA 0.02 0.05 0.37 -0.75 4.35 4.04 2kkvA13 LEU 57 HB2 0.01 -0.03 0.10 -0.04 1.64 1.69 2kkvA13 LEU 57 HB3 -0.01 0.19 0.09 -0.04 1.64 1.87 2kkvA13 LEU 57 HG 0.00 -0.05 -0.08 -0.04 1.64 1.47 2kkvA13 LEU 57 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 2kkvA13 LEU 57 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 2kkvA13 ALA 58 H -0.00 0.37 -0.37 -0.55 8.40 7.85 2kkvA13 ALA 58 HA -0.02 0.05 0.37 -0.75 4.34 3.98 2kkvA13 ALA 58 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 2kkvA13 PRO 59 HA -0.01 0.10 0.49 -0.51 4.44 4.51 2kkvA13 PRO 59 HB2 0.03 0.03 -0.00 -0.04 2.28 2.29 2kkvA13 PRO 59 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2kkvA13 PRO 59 HG2 0.04 0.20 0.10 -0.04 2.03 2.33 2kkvA13 PRO 59 HG3 0.07 -0.06 0.08 -0.04 2.03 2.08 2kkvA13 PRO 59 HD2 0.01 0.07 -0.22 -0.04 3.68 3.50 2kkvA13 PRO 59 HD3 -0.06 0.14 0.12 -0.04 3.65 3.81 2kkvA13 ILE 60 H 0.01 0.32 -0.43 -0.55 8.25 7.60 2kkvA13 ILE 60 HA 0.02 0.09 0.59 -0.75 4.18 4.12 2kkvA13 ILE 60 HB 0.02 0.11 0.11 -0.04 1.89 2.08 2kkvA13 ILE 60 HG12 0.02 0.27 0.10 -0.04 1.49 1.84 2kkvA13 ILE 60 HG13 0.02 -0.04 -0.03 -0.04 1.21 1.11 2kkvA13 ILE 60 HG23 0.01 -0.01 0.00 -0.04 0.93 0.89 2kkvA13 ILE 60 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.82 2kkvA13 LYS 61 H 0.00 0.36 -0.38 -0.55 8.42 7.86 2kkvA13 LYS 61 HA 0.01 0.02 0.44 -0.75 4.32 4.04 2kkvA13 LYS 61 HB2 0.00 0.11 0.15 -0.04 1.87 2.09 2kkvA13 LYS 61 HB3 -0.00 0.16 0.19 -0.04 1.79 2.10 2kkvA13 LYS 61 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 2kkvA13 LYS 61 HG3 0.01 -0.02 -0.11 -0.04 1.46 1.30 2kkvA13 LYS 61 HD2 0.03 -0.10 0.18 -0.04 1.69 1.76 2kkvA13 LYS 61 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 2kkvA13 LYS 61 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 2kkvA13 LYS 61 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 2kkvA13 GLU 62 H 0.00 0.30 -0.16 -0.55 8.60 8.19 2kkvA13 GLU 62 HA -0.00 0.08 0.43 -0.75 4.29 4.04 2kkvA13 GLU 62 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 2kkvA13 GLU 62 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 2kkvA13 GLU 62 HG2 -0.00 0.04 0.18 -0.04 2.34 2.52 2kkvA13 GLU 62 HG3 0.00 0.04 -0.07 -0.04 2.34 2.27 2kkvA13 VAL 63 H 0.02 0.29 -0.31 -0.55 8.24 7.70 2kkvA13 VAL 63 HA 0.13 0.11 0.54 -0.75 4.13 4.16 2kkvA13 VAL 63 HB 0.32 -0.02 0.08 -0.04 2.12 2.46 2kkvA13 VAL 63 HG13 0.09 0.08 0.07 -0.04 0.97 1.17 2kkvA13 VAL 63 HG23 0.05 0.01 0.05 -0.04 0.95 1.01 2kkvA13 ASP 64 H -0.01 0.47 -0.28 -0.55 8.40 8.03 2kkvA13 ASP 64 HA -0.14 -0.01 0.33 -0.75 4.63 4.06 2kkvA13 ASP 64 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 2kkvA13 ASP 64 HB3 -0.01 0.18 0.31 -0.04 2.70 3.14 2kkvA13 THR 65 H -0.07 0.68 -0.06 -0.55 8.28 8.28 2kkvA13 THR 65 HA -0.17 0.02 0.32 -0.75 4.39 3.80 2kkvA13 THR 65 HB -0.01 0.07 0.07 -0.04 4.32 4.42 2kkvA13 THR 65 HG23 0.05 -0.01 0.06 -0.04 1.22 1.27 2kkvA13 SER 66 H -0.08 0.16 -0.84 -0.55 8.46 7.15 2kkvA13 SER 66 HA -0.01 0.05 0.43 -0.75 4.49 4.21 2kkvA13 SER 66 HB2 0.05 0.18 0.19 -0.04 3.95 4.32 2kkvA13 SER 66 HB3 0.03 0.14 0.09 -0.04 3.93 4.15 2kkvA13 GLY 67 H -0.24 0.29 -0.53 -0.55 8.43 7.41 2kkvA13 GLY 67 HA2 -0.03 -0.00 0.25 -0.51 4.01 3.71 2kkvA13 GLY 67 HA3 -0.02 0.23 0.91 -0.51 4.01 4.61 2kkvA13 LYS 68 H -0.19 0.33 0.02 -0.55 8.42 8.03 2kkvA13 LYS 68 HA -0.04 0.19 1.02 -0.75 4.32 4.73 2kkvA13 LYS 68 HB2 -0.11 -0.16 0.19 -0.04 1.87 1.75 2kkvA13 LYS 68 HB3 -0.12 0.10 -0.05 -0.04 1.79 1.68 2kkvA13 LYS 68 HG2 -0.14 0.36 0.12 -0.04 1.46 1.76 2kkvA13 LYS 68 HG3 -0.20 -0.11 0.04 -0.04 1.46 1.15 2kkvA13 LYS 68 HD2 -0.42 0.02 0.00 -0.04 1.69 1.24 2kkvA13 LYS 68 HD3 -0.44 -0.04 -0.03 -0.04 1.68 1.13 2kkvA13 LYS 68 HE2 -0.09 -0.04 -0.29 -0.04 2.99 2.53 2kkvA13 LYS 68 HE3 -0.06 -0.01 -0.35 -0.04 2.99 2.54 2kkvA13 HIS 69 H -0.02 0.29 -0.15 -0.55 8.41 7.98 2kkvA13 HIS 69 HA -0.00 0.07 0.47 -0.75 4.63 4.41 2kkvA13 HIS 69 HB2 -0.00 -0.00 0.08 -0.04 3.26 3.29 2kkvA13 HIS 69 HB3 -0.00 -0.02 0.02 -0.04 3.20 3.16 2kkvA13 HIS 69 HD2 -0.00 0.02 -0.02 -0.04 6.97 6.93 2kkvA13 HIS 69 HE1 0.00 -0.00 -0.10 -0.04 7.75 7.61 2kkvA13 ASP 70 H 0.09 0.16 -0.13 -0.55 8.40 7.98 2kkvA13 ASP 70 HA 0.04 0.06 0.36 -0.75 4.63 4.34 2kkvA13 ASP 70 HB2 0.02 0.01 0.04 -0.04 2.71 2.74 2kkvA13 ASP 70 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 2kkvA13 VAL 71 H -0.01 0.08 -0.30 -0.55 8.24 7.47 2kkvA13 VAL 71 HA -0.01 0.07 0.42 -0.75 4.13 3.86 2kkvA13 VAL 71 HB -0.07 0.16 0.12 -0.04 2.12 2.29 2kkvA13 VAL 71 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 2kkvA13 VAL 71 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.89 2kkvA13 ALA 72 H -0.02 0.57 -0.10 -0.55 8.40 8.31 2kkvA13 ALA 72 HA -0.01 0.03 0.36 -0.75 4.34 3.97 2kkvA13 ALA 72 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 2kkvA13 GLN 73 H 0.03 0.60 -0.11 -0.55 8.47 8.44 2kkvA13 GLN 73 HA 0.03 0.03 0.49 -0.75 4.36 4.15 2kkvA13 GLN 73 HB2 0.03 0.14 0.19 -0.04 2.15 2.47 2kkvA13 GLN 73 HB3 0.03 -0.04 0.07 -0.04 2.02 2.03 2kkvA13 GLN 73 HG2 0.05 0.04 0.11 -0.04 2.40 2.55 2kkvA13 GLN 73 HG3 0.04 -0.02 0.06 -0.04 2.39 2.43 2kkvA13 GLN 73 HE21 0.03 0.04 0.09 -0.04 6.97 7.08 2kkvA13 GLN 73 HE22 0.02 0.15 0.04 -0.04 7.69 7.86 2kkvA13 ARG 74 H 0.02 0.50 -0.15 -0.55 8.46 8.28 2kkvA13 ARG 74 HA 0.03 0.01 0.51 -0.75 4.34 4.13 2kkvA13 ARG 74 HB2 0.01 0.13 0.24 -0.04 1.90 2.24 2kkvA13 ARG 74 HB3 0.03 -0.02 -0.02 -0.04 1.80 1.75 2kkvA13 ARG 74 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 2kkvA13 ARG 74 HG3 0.03 -0.03 0.05 -0.04 1.67 1.69 2kkvA13 ARG 74 HD2 0.02 -0.12 -0.01 -0.04 3.22 3.07 2kkvA13 ARG 74 HD3 0.02 0.23 0.05 -0.04 3.22 3.48 2kkvA13 LEU 75 H 0.01 0.64 -0.16 -0.55 8.37 8.31 2kkvA13 LEU 75 HA 0.01 0.00 0.37 -0.75 4.35 3.98 2kkvA13 LEU 75 HB2 -0.00 0.17 0.18 -0.04 1.64 1.94 2kkvA13 LEU 75 HB3 -0.03 -0.09 0.05 -0.04 1.64 1.53 2kkvA13 LEU 75 HG -0.01 0.33 -0.02 -0.04 1.64 1.90 2kkvA13 LEU 75 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2kkvA13 LEU 75 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.77 2kkvA13 GLN 76 H 0.02 0.50 -0.21 -0.55 8.47 8.23 2kkvA13 GLN 76 HA 0.04 -0.03 0.46 -0.75 4.36 4.08 2kkvA13 GLN 76 HB2 0.03 0.15 0.19 -0.04 2.15 2.47 2kkvA13 GLN 76 HB3 0.03 -0.11 0.08 -0.04 2.02 1.98 2kkvA13 GLN 76 HG2 0.02 0.33 0.23 -0.04 2.40 2.94 2kkvA13 GLN 76 HG3 0.03 -0.03 0.17 -0.04 2.39 2.52 2kkvA13 GLN 76 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 2kkvA13 GLN 76 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 2kkvA13 GLN 77 H 0.04 0.44 -0.15 -0.55 8.47 8.25 2kkvA13 GLN 77 HA 0.04 -0.00 0.34 -0.75 4.36 3.98 2kkvA13 GLN 77 HB2 0.04 0.21 0.15 -0.04 2.15 2.51 2kkvA13 GLN 77 HB3 0.03 -0.04 0.08 -0.04 2.02 2.06 2kkvA13 GLN 77 HG2 0.02 -0.04 0.03 -0.04 2.40 2.37 2kkvA13 GLN 77 HG3 0.03 0.09 0.10 -0.04 2.39 2.57 2kkvA13 GLN 77 HE21 0.03 0.23 -0.18 -0.04 6.97 7.00 2kkvA13 GLN 77 HE22 0.03 -0.07 -0.06 -0.04 7.69 7.55 2kkvA13 ARG 78 H 0.06 0.29 -0.64 -0.55 8.46 7.63 2kkvA13 ARG 78 HA 0.18 0.08 0.53 -0.75 4.34 4.37 2kkvA13 ARG 78 HB2 0.05 0.21 0.24 -0.04 1.90 2.36 2kkvA13 ARG 78 HB3 0.07 -0.07 0.00 -0.04 1.80 1.76 2kkvA13 ARG 78 HG2 -0.03 -0.02 -0.01 -0.04 1.67 1.57 2kkvA13 ARG 78 HG3 0.05 -0.02 0.02 -0.04 1.67 1.68 2kkvA13 ARG 78 HD2 0.11 -0.06 -0.12 -0.04 3.22 3.11 2kkvA13 ARG 78 HD3 0.05 0.35 -0.10 -0.04 3.22 3.48 2kkvA13 VAL 79 H 0.12 0.51 0.06 -0.55 8.24 8.38 2kkvA13 VAL 79 HA 0.36 0.01 0.31 -0.75 4.13 4.06 2kkvA13 VAL 79 HB 0.27 -0.06 0.07 -0.04 2.12 2.36 2kkvA13 VAL 79 HG13 0.17 0.03 0.06 -0.04 0.97 1.19 2kkvA13 VAL 79 HG23 0.10 0.06 0.10 -0.04 0.95 1.16 2kkvA13 THR 80 H 0.11 0.45 -0.19 -0.55 8.28 8.10 2kkvA13 THR 80 HA 0.11 -0.03 0.44 -0.75 4.39 4.15 2kkvA13 THR 80 HB 0.04 0.09 0.03 -0.04 4.32 4.43 2kkvA13 THR 80 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 2kkvA13 ALA 81 H 0.06 0.37 -0.34 -0.55 8.40 7.94 2kkvA13 ALA 81 HA -0.14 0.03 0.39 -0.75 4.34 3.87 2kkvA13 ALA 81 HB3 -0.35 0.06 0.13 -0.04 1.41 1.21 2kkvA13 ILE 82 H 0.24 0.48 -0.15 -0.55 8.25 8.27 2kkvA13 ILE 82 HA 0.58 0.05 0.42 -0.75 4.18 4.48 2kkvA13 ILE 82 HB 0.08 0.08 0.16 -0.04 1.89 2.16 2kkvA13 ILE 82 HG12 0.30 -0.06 0.04 -0.04 1.49 1.73 2kkvA13 ILE 82 HG13 0.45 0.43 0.09 -0.04 1.21 2.14 2kkvA13 ILE 82 HG23 -0.67 -0.03 -0.06 -0.04 0.93 0.13 2kkvA13 ILE 82 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.80 2kkvA13 MET 83 H 0.22 0.65 -0.05 -0.55 8.47 8.74 2kkvA13 MET 83 HA 0.22 0.01 0.35 -0.75 4.52 4.35 2kkvA13 MET 83 HB2 0.32 -0.01 0.13 -0.04 2.15 2.55 2kkvA13 MET 83 HB3 0.18 0.11 0.18 -0.04 2.03 2.45 2kkvA13 MET 83 HG2 0.11 0.03 -0.25 -0.04 2.63 2.48 2kkvA13 MET 83 HG3 0.16 0.01 0.02 -0.04 2.56 2.72 2kkvA13 MET 83 HE3 0.14 0.04 0.04 -0.04 2.10 2.27 2kkvA13 ARG 84 H 0.09 0.51 -0.33 -0.55 8.46 8.17 2kkvA13 ARG 84 HA 0.06 0.00 0.28 -0.75 4.34 3.93 2kkvA13 ARG 84 HB2 0.02 0.16 0.12 -0.04 1.90 2.15 2kkvA13 ARG 84 HB3 -0.01 0.08 0.04 -0.04 1.80 1.86 2kkvA13 ARG 84 HG2 -0.01 -0.00 -0.01 -0.04 1.67 1.61 2kkvA13 ARG 84 HG3 0.01 -0.02 0.00 -0.04 1.67 1.62 2kkvA13 ARG 84 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 2kkvA13 ARG 84 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2kkvA13 TYR 85 H 0.16 0.39 -0.38 -0.55 8.29 7.91 2kkvA13 TYR 85 HA 0.00 0.07 0.58 -0.75 4.56 4.46 2kkvA13 TYR 85 HB2 -0.09 0.11 0.14 -0.04 3.06 3.18 2kkvA13 TYR 85 HB3 0.17 0.07 0.09 -0.04 2.98 3.26 2kkvA13 TYR 85 HD2 0.07 -0.01 -0.03 -0.04 7.15 7.15 2kkvA13 TYR 85 HE2 0.09 0.00 -0.00 -0.04 6.85 6.90 2kkvA13 ALA 86 H 0.20 0.40 -0.20 -0.55 8.40 8.25 2kkvA13 ALA 86 HA 0.23 0.03 0.33 -0.75 4.34 4.17 2kkvA13 ALA 86 HB3 0.20 0.03 0.07 -0.04 1.41 1.67 2kkvA13 VAL 87 H 0.08 0.32 -0.57 -0.55 8.24 7.51 2kkvA13 VAL 87 HA 0.06 0.06 0.40 -0.75 4.13 3.90 2kkvA13 VAL 87 HB 0.01 0.14 0.07 -0.04 2.12 2.30 2kkvA13 VAL 87 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 2kkvA13 VAL 87 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 2kkvA13 GLN 88 H -0.07 0.36 -0.22 -0.55 8.47 8.00 2kkvA13 GLN 88 HA -0.06 0.08 0.40 -0.75 4.36 4.02 2kkvA13 GLN 88 HB2 -0.14 -0.01 0.13 -0.04 2.15 2.08 2kkvA13 GLN 88 HB3 -0.28 0.14 0.11 -0.04 2.02 1.95 2kkvA13 GLN 88 HG2 -0.12 0.00 -0.02 -0.04 2.40 2.23 2kkvA13 GLN 88 HG3 -0.08 -0.02 0.09 -0.04 2.39 2.33 2kkvA13 GLN 88 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.89 2kkvA13 GLN 88 HE22 -0.05 -0.02 0.01 -0.04 7.69 7.59 2kkvA13 ASN 89 H -0.03 0.14 -0.55 -0.55 8.53 7.54 2kkvA13 ASN 89 HA -0.11 0.13 0.51 -0.75 4.76 4.54 2kkvA13 ASN 89 HB2 0.23 -0.00 0.11 -0.04 2.88 3.18 2kkvA13 ASN 89 HB3 -0.07 -0.02 0.15 -0.04 2.79 2.81 2kkvA13 ASN 89 HD21 -0.06 0.07 -0.11 -0.04 7.03 6.88 2kkvA13 ASN 89 HD22 -0.08 -0.01 -0.07 -0.04 7.74 7.53 2kkvA13 ASP 90 H -0.05 0.32 -0.66 -0.55 8.40 7.47 2kkvA13 ASP 90 HA -0.04 0.10 0.25 -0.75 4.63 4.19 2kkvA13 ASP 90 HB2 -0.09 -0.00 -0.17 -0.04 2.71 2.41 2kkvA13 ASP 90 HB3 -0.19 0.20 -0.14 -0.04 2.70 2.52 2kkvA13 TYR 91 H 0.01 0.18 -0.61 -0.55 8.29 7.31 2kkvA13 TYR 91 HA 0.04 0.04 0.34 -0.75 4.56 4.23 2kkvA13 TYR 91 HB2 0.07 0.02 0.04 -0.04 3.06 3.15 2kkvA13 TYR 91 HB3 0.08 -0.13 -0.14 -0.04 2.98 2.76 2kkvA13 TYR 91 HD2 0.07 -0.05 0.02 -0.04 7.15 7.15 2kkvA13 TYR 91 HE2 0.09 -0.03 0.01 -0.04 6.85 6.88 2kkvA13 ILE 92 H 0.17 0.15 -0.13 -0.55 8.25 7.89 2kkvA13 ILE 92 HA 0.11 0.19 0.78 -0.75 4.18 4.50 2kkvA13 ILE 92 HB 0.09 0.02 0.12 -0.04 1.89 2.08 2kkvA13 ILE 92 HG12 0.13 -0.04 -0.27 -0.04 1.49 1.27 2kkvA13 ILE 92 HG13 0.08 0.02 -0.33 -0.04 1.21 0.94 2kkvA13 ILE 92 HG23 0.15 -0.04 -0.01 -0.04 0.93 0.99 2kkvA13 ILE 92 HD13 0.11 0.02 -0.12 -0.04 0.88 0.85 2kkvA13 ASP 93 H 0.06 0.08 0.25 -0.55 8.40 8.24 2kkvA13 ASP 93 HA 0.03 0.25 0.91 -0.75 4.63 5.08 2kkvA13 ASP 93 HB2 0.03 0.08 0.01 -0.04 2.71 2.79 2kkvA13 ASP 93 HB3 0.03 -0.04 0.12 -0.04 2.70 2.77 2kkvA13 SER 94 H 0.05 0.05 0.23 -0.55 8.46 8.23 2kkvA13 SER 94 HA 0.03 0.24 0.87 -0.75 4.49 4.88 2kkvA13 SER 94 HB2 0.03 0.06 -0.10 -0.04 3.95 3.89 2kkvA13 SER 94 HB3 0.03 -0.01 0.02 -0.04 3.93 3.93 2kkvA13 ASN 95 H 0.04 0.20 0.03 -0.55 8.53 8.25 2kkvA13 ASN 95 HA 0.06 0.24 0.90 -0.75 4.76 5.22 2kkvA13 ASN 95 HB2 0.04 0.04 0.14 -0.04 2.88 3.06 2kkvA13 ASN 95 HB3 0.05 -0.07 0.03 -0.04 2.79 2.76 2kkvA13 ASN 95 HD21 0.05 -0.27 -0.98 -0.04 7.03 5.79 2kkvA13 ASN 95 HD22 0.06 0.08 -0.28 -0.04 7.74 7.55 2kkvA13 PRO 96 HA 0.04 0.10 0.49 -0.51 4.44 4.56 2kkvA13 PRO 96 HB2 0.04 0.15 -0.08 -0.04 2.28 2.35 2kkvA13 PRO 96 HB3 0.04 -0.05 0.07 -0.04 2.02 2.04 2kkvA13 PRO 96 HG2 0.03 0.17 -0.06 -0.04 2.03 2.13 2kkvA13 PRO 96 HG3 0.03 0.02 -0.06 -0.04 2.03 1.99 2kkvA13 PRO 96 HD2 0.06 0.10 0.16 -0.04 3.68 3.96 2kkvA13 PRO 96 HD3 0.05 0.41 -0.29 -0.04 3.65 3.77 2kkvA13 ALA 97 H 0.06 0.18 -0.38 -0.55 8.40 7.71 2kkvA13 ALA 97 HA 0.06 0.05 0.37 -0.75 4.34 4.06 2kkvA13 ALA 97 HB3 0.09 0.04 0.01 -0.04 1.41 1.51 2kkvA13 SER 98 H 0.04 0.22 -0.80 -0.55 8.46 7.37 2kkvA13 SER 98 HA 0.03 0.18 0.65 -0.75 4.49 4.59 2kkvA13 SER 98 HB2 0.03 0.05 0.03 -0.04 3.95 4.01 2kkvA13 SER 98 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 2kkvA13 ASP 99 H 0.03 0.15 -0.15 -0.55 8.40 7.89 2kkvA13 ASP 99 HA 0.02 0.28 0.88 -0.75 4.63 5.05 2kkvA13 ASP 99 HB2 0.02 0.02 0.01 -0.04 2.71 2.71 2kkvA13 ASP 99 HB3 0.03 -0.03 0.14 -0.04 2.70 2.80 2kkvA13 MET 100 H 0.03 0.08 0.06 -0.55 8.47 8.09 2kkvA13 MET 100 HA 0.02 0.08 0.29 -0.75 4.52 4.15 2kkvA13 MET 100 HB2 0.03 0.02 -0.03 -0.04 2.15 2.13 2kkvA13 MET 100 HB3 0.04 -0.16 0.04 -0.04 2.03 1.91 2kkvA13 MET 100 HG2 0.05 0.03 -0.13 -0.04 2.63 2.53 2kkvA13 MET 100 HG3 0.04 0.04 0.13 -0.04 2.56 2.73 2kkvA13 MET 100 HE3 0.04 -0.01 -0.11 -0.04 2.10 1.99 2kkvA13 ALA 101 H 0.03 0.07 -0.43 -0.55 8.40 7.52 2kkvA13 ALA 101 HA 0.03 0.02 0.54 -0.75 4.34 4.17 2kkvA13 ALA 101 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 2kkvA13 GLY 102 H 0.02 0.16 0.23 -0.55 8.43 8.30 2kkvA13 GLY 102 HA2 0.01 0.21 0.64 -0.51 4.01 4.36 2kkvA13 GLY 102 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 2kkvA13 ALA 103 H 0.01 0.26 0.06 -0.55 8.40 8.18 2kkvA13 ALA 103 HA 0.01 0.08 1.01 -0.75 4.34 4.68 2kkvA13 ALA 103 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 2kkvA13 LEU 104 H 0.01 0.08 0.10 -0.55 8.37 8.01 2kkvA13 LEU 104 HA -0.00 0.28 0.90 -0.75 4.35 4.78 2kkvA13 LEU 104 HB2 -0.01 0.05 0.03 -0.04 1.64 1.68 2kkvA13 LEU 104 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 2kkvA13 LEU 104 HG 0.02 -0.08 0.03 -0.04 1.64 1.57 2kkvA13 LEU 104 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 2kkvA13 LEU 104 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2kkvA13 SER 105 H 0.01 -0.12 0.13 -0.55 8.46 7.93 2kkvA13 SER 105 HA -0.02 0.22 0.84 -0.75 4.49 4.77 2kkvA13 SER 105 HB2 0.01 -0.11 0.10 -0.04 3.95 3.92 2kkvA13 SER 105 HB3 0.00 0.08 0.00 -0.04 3.93 3.98 2kkvA13 THR 106 H 0.01 -0.10 0.00 -0.55 8.28 7.64 2kkvA13 THR 106 HA 0.01 -0.05 0.30 -0.75 4.39 3.89 2kkvA13 THR 106 HB -0.00 0.26 -0.06 -0.04 4.32 4.47 2kkvA13 THR 106 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.01 2kkvA13 THR 107 H 0.01 0.18 0.04 -0.55 8.28 7.97 2kkvA13 THR 107 HA 0.01 0.16 0.51 -0.75 4.39 4.32 2kkvA13 THR 107 HB 0.02 -0.05 -0.02 -0.04 4.32 4.23 2kkvA13 THR 107 HG23 0.01 0.03 -0.09 -0.04 1.22 1.14 2kkvA13 LYS 108 H 0.01 0.26 -0.05 -0.55 8.42 8.08 2kkvA13 LYS 108 HA 0.01 0.18 0.93 -0.75 4.32 4.69 2kkvA13 LYS 108 HB2 0.00 -0.03 -0.02 -0.04 1.87 1.78 2kkvA13 LYS 108 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 2kkvA13 LYS 108 HG2 -0.02 0.00 -0.04 -0.04 1.46 1.37 2kkvA13 LYS 108 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.41 2kkvA13 LYS 108 HD2 -0.00 0.11 -0.46 -0.04 1.69 1.29 2kkvA13 LYS 108 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.48 2kkvA13 LYS 108 HE2 -0.02 0.00 0.06 -0.04 2.99 2.98 2kkvA13 LYS 108 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 2kkvA13 ALA 109 H 0.04 0.09 -0.03 -0.55 8.40 7.95 2kkvA13 ALA 109 HA 0.04 0.13 0.43 -0.75 4.34 4.19 2kkvA13 ALA 109 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 2kkvA13 ARG 110 H 0.05 0.00 0.04 -0.55 8.46 8.00 2kkvA13 ARG 110 HA 0.08 0.13 0.63 -0.75 4.34 4.42 2kkvA13 ARG 110 HB2 0.05 0.01 0.05 -0.04 1.90 1.97 2kkvA13 ARG 110 HB3 0.06 -0.01 0.17 -0.04 1.80 1.98 2kkvA13 ARG 110 HG2 0.05 0.01 -0.01 -0.04 1.67 1.68 2kkvA13 ARG 110 HG3 0.08 0.01 -0.15 -0.04 1.67 1.56 2kkvA13 ARG 110 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.20 2kkvA13 ARG 110 HD3 0.04 0.00 -0.02 -0.04 3.22 3.21 2kkvA13 HIS 111 H 0.13 0.29 0.03 -0.55 8.41 8.32 2kkvA13 HIS 111 HA 0.06 0.04 0.44 -0.75 4.63 4.42 2kkvA13 HIS 111 HB2 0.03 0.12 -0.13 -0.04 3.26 3.24 2kkvA13 HIS 111 HB3 0.03 0.00 -0.11 -0.04 3.20 3.08 2kkvA13 HIS 111 HD2 0.00 0.00 -0.04 -0.04 6.97 6.89 2kkvA13 HIS 111 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.61 2kkvA13 TYR 112 H 0.02 0.16 0.01 -0.55 8.29 7.93 2kkvA13 TYR 112 HA -0.16 0.27 0.99 -0.75 4.56 4.90 2kkvA13 TYR 112 HB2 -0.04 -0.04 0.01 -0.04 3.06 2.95 2kkvA13 TYR 112 HB3 -0.05 -0.04 0.17 -0.04 2.98 3.02 2kkvA13 TYR 112 HD2 -0.03 -0.04 -0.01 -0.04 7.15 7.03 2kkvA13 TYR 112 HE2 -0.02 -0.04 -0.00 -0.04 6.85 6.74 2kkvA13 PRO 113 HA -0.20 0.05 0.47 -0.51 4.44 4.26 2kkvA13 PRO 113 HB2 -0.13 0.05 -0.07 -0.04 2.28 2.08 2kkvA13 PRO 113 HB3 -0.21 0.01 0.00 -0.04 2.02 1.78 2kkvA13 PRO 113 HG2 -0.26 0.06 -0.04 -0.04 2.03 1.75 2kkvA13 PRO 113 HG3 -0.15 0.04 -0.01 -0.04 2.03 1.87 2kkvA13 PRO 113 HD2 -0.50 0.11 0.19 -0.04 3.68 3.44 2kkvA13 PRO 113 HD3 -0.60 0.22 -0.11 -0.04 3.65 3.12 2kkvA13 LEU 114 H -0.06 0.04 0.02 -0.55 8.37 7.83 2kkvA13 LEU 114 HA -0.09 0.23 0.72 -0.75 4.35 4.46 2kkvA13 LEU 114 HB2 0.02 0.13 -0.13 -0.04 1.64 1.62 2kkvA13 LEU 114 HB3 0.04 -0.17 0.17 -0.04 1.64 1.64 2kkvA13 LEU 114 HG 0.13 -0.18 -0.09 -0.04 1.64 1.45 2kkvA13 LEU 114 HD13 0.03 0.03 0.03 -0.04 0.93 0.97 2kkvA13 LEU 114 HD23 0.10 0.02 0.02 -0.04 0.89 0.98 2kkvA13 GLU 115 H 0.05 0.11 0.13 -0.55 8.60 8.35 2kkvA13 GLU 115 HA 0.14 0.02 0.31 -0.75 4.29 4.01 2kkvA13 GLU 115 HB2 0.05 -0.05 0.04 -0.04 2.09 2.08 2kkvA13 GLU 115 HB3 0.04 0.14 0.10 -0.04 1.99 2.23 2kkvA13 GLU 115 HG2 0.05 0.00 0.06 -0.04 2.34 2.41 2kkvA13 GLU 115 HG3 0.06 0.02 0.14 -0.04 2.34 2.52 2kkvA13 HIS 116 H 0.21 0.07 -0.23 -0.55 8.41 7.92 2kkvA13 HIS 116 HA 0.03 0.21 0.91 -0.75 4.63 5.03 2kkvA13 HIS 116 HB2 0.02 0.16 -0.19 -0.04 3.26 3.21 2kkvA13 HIS 116 HB3 0.06 -0.06 0.07 -0.04 3.20 3.23 2kkvA13 HIS 116 HD2 0.07 -0.03 -0.06 -0.04 6.97 6.91 2kkvA13 HIS 116 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 2kkvA13 HIS 117 H -0.20 0.30 -0.04 -0.55 8.41 7.93 2kkvA13 HIS 117 HA -0.00 0.10 0.59 -0.75 4.63 4.56 2kkvA13 HIS 117 HB2 0.07 0.00 0.00 -0.04 3.26 3.30 2kkvA13 HIS 117 HB3 0.06 0.06 -0.10 -0.04 3.20 3.18 2kkvA13 HIS 117 HD2 0.03 -0.12 -0.29 -0.04 6.97 6.54 2kkvA13 HIS 117 HE1 0.03 0.01 -0.00 -0.04 7.75 7.74 2kkvA13 HIS 118 H 0.05 0.27 0.04 -0.55 8.41 8.22 2kkvA13 HIS 118 HA -0.14 0.07 0.53 -0.75 4.63 4.34 2kkvA13 HIS 118 HB2 -0.22 0.12 -0.18 -0.04 3.26 2.94 2kkvA13 HIS 118 HB3 -0.17 -0.01 -0.04 -0.04 3.20 2.94 2kkvA13 HIS 118 HD2 -0.14 0.04 0.06 -0.04 6.97 6.89 2kkvA13 HIS 118 HE1 -0.04 -0.00 -0.09 -0.04 7.75 7.57 2kkvA13 HIS 119 H -0.67 0.24 0.10 -0.55 8.41 7.53 2kkvA13 HIS 119 HA -0.06 0.17 0.86 -0.75 4.63 4.83 2kkvA13 HIS 119 HB2 -0.00 0.01 -0.04 -0.04 3.26 3.19 2kkvA13 HIS 119 HB3 -0.01 0.06 -0.12 -0.04 3.20 3.08 2kkvA13 HIS 119 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.85 2kkvA13 HIS 119 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 2kkvA13 HIS 120 H 0.08 0.28 0.05 -0.55 8.41 8.27 2kkvA13 HIS 120 HA -0.05 0.10 0.79 -0.75 4.63 4.71 2kkvA13 HIS 120 HB2 -0.21 0.02 -0.14 -0.04 3.26 2.90 2kkvA13 HIS 120 HB3 -0.03 0.03 0.09 -0.04 3.20 3.24 2kkvA13 HIS 120 HD2 -0.04 0.09 -0.33 -0.04 6.97 6.64 2kkvA13 HIS 120 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66 2kkvA13 HIS 121 H -0.16 0.15 -0.01 -0.55 8.41 7.85 2kkvA13 HIS 121 HA 0.06 0.27 0.77 -0.75 4.63 4.98 2kkvA13 HIS 121 HB2 0.01 0.04 0.05 -0.04 3.26 3.32 2kkvA13 HIS 121 HB3 0.01 0.01 -0.07 -0.04 3.20 3.11 2kkvA13 HIS 121 HD2 -0.02 0.01 0.02 -0.04 6.97 6.94 2kkvA13 HIS 121 HE1 -0.03 0.02 0.00 -0.04 7.75 7.70