============================================================================= 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 -14.772 8.047 0.489 -99.200 -91.000 PHE 9 1.000 -4.637 1.778 -0.579 -99.200 -91.000 TRP 16 1.040 -4.645 -5.669 -3.580 -99.200 -91.000 TRP6 16 1.020 -2.810 -5.938 -2.123 -99.200 -91.000 HIS 17 0.900 -3.743 -8.247 2.933 -99.200 -91.000 TRP 23 1.040 -8.991 -21.328 8.477 -99.200 -91.000 TRP6 23 1.020 -6.767 -22.120 8.496 -99.200 -91.000 HIS 27 0.900 -6.028 -12.560 7.508 -99.200 -91.000 TYR 34 0.840 3.136 -4.232 10.914 -99.200 -91.000 TYR 38 0.840 4.579 -3.855 6.245 -99.200 -91.000 PHE 40 1.000 -2.030 3.627 2.984 -99.200 -91.000 HIS 42 0.900 4.914 12.593 5.688 -99.200 -91.000 HIS 55 0.900 6.641 13.249 -6.006 -99.200 -91.000 HIS 69 0.900 18.847 -7.166 1.845 -99.200 -91.000 TYR 85 0.840 -6.567 -6.390 -8.406 -99.200 -91.000 TYR 91 0.840 -11.822 4.939 -8.481 -99.200 -91.000 HIS 111 0.900 32.326 -18.990 -19.901 -99.200 -91.000 TYR 112 0.840 32.153 -25.095 -14.306 -99.200 -91.000 HIS 116 0.900 36.815 -34.322 -15.137 -99.200 -91.000 HIS 117 0.900 36.869 -34.194 -23.218 -99.200 -91.000 HIS 118 0.900 40.457 -38.726 -17.699 -99.200 -91.000 HIS 119 0.900 36.477 -42.153 -23.811 -99.200 -91.000 HIS 120 0.900 34.545 -44.193 -17.929 -99.200 -91.000 HIS 121 0.900 36.910 -50.333 -22.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkvA19 MET 1 HA -0.03 -0.14 0.23 -0.75 4.52 3.83 2kkvA19 MET 1 HB2 -0.02 0.01 0.05 -0.04 2.15 2.14 2kkvA19 MET 1 HB3 -0.04 0.02 0.07 -0.04 2.03 2.05 2kkvA19 MET 1 HG2 -0.03 0.05 -0.25 -0.04 2.63 2.35 2kkvA19 MET 1 HG3 -0.02 -0.07 0.00 -0.04 2.56 2.43 2kkvA19 MET 1 HE3 -0.01 0.06 0.05 -0.04 2.10 2.15 2kkvA19 GLU 2 H -0.03 0.09 0.10 -0.55 8.60 8.21 2kkvA19 GLU 2 HA -0.06 0.16 0.45 -0.75 4.29 4.08 2kkvA19 GLU 2 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 2kkvA19 GLU 2 HB3 -0.04 -0.03 0.07 -0.04 1.99 1.96 2kkvA19 GLU 2 HG2 -0.02 -0.00 0.00 -0.04 2.34 2.28 2kkvA19 GLU 2 HG3 -0.03 0.05 -0.05 -0.04 2.34 2.27 2kkvA19 ASN 3 H -0.03 0.05 -0.11 -0.55 8.53 7.89 2kkvA19 ASN 3 HA -0.04 0.08 0.73 -0.75 4.76 4.78 2kkvA19 ASN 3 HB2 -0.02 0.02 0.17 -0.04 2.88 3.01 2kkvA19 ASN 3 HB3 -0.02 0.02 0.05 -0.04 2.79 2.80 2kkvA19 ASN 3 HD21 -0.02 -0.05 0.07 -0.04 7.03 6.99 2kkvA19 ASN 3 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.72 2kkvA19 SER 4 H -0.07 0.19 0.26 -0.55 8.46 8.29 2kkvA19 SER 4 HA -0.01 0.12 0.43 -0.75 4.49 4.28 2kkvA19 SER 4 HB2 -0.13 -0.00 -0.11 -0.04 3.95 3.66 2kkvA19 SER 4 HB3 -0.03 -0.03 0.13 -0.04 3.93 3.96 2kkvA19 GLY 5 H -0.05 0.03 0.25 -0.55 8.43 8.12 2kkvA19 GLY 5 HA2 0.05 0.08 0.34 -0.51 4.01 3.97 2kkvA19 GLY 5 HA3 0.09 0.20 0.90 -0.51 4.01 4.69 2kkvA19 ALA 6 H 0.12 0.20 0.19 -0.55 8.40 8.37 2kkvA19 ALA 6 HA -0.04 0.24 0.95 -0.75 4.34 4.74 2kkvA19 ALA 6 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 2kkvA19 TYR 7 H 0.00 0.07 -0.03 -0.55 8.29 7.78 2kkvA19 TYR 7 HA -0.05 0.21 0.58 -0.75 4.56 4.55 2kkvA19 TYR 7 HB2 -0.08 0.03 0.14 -0.04 3.06 3.11 2kkvA19 TYR 7 HB3 -0.03 0.01 0.07 -0.04 2.98 2.98 2kkvA19 TYR 7 HD2 -0.04 -0.12 0.02 -0.04 7.15 6.97 2kkvA19 TYR 7 HE2 -0.02 0.08 0.04 -0.04 6.85 6.91 2kkvA19 THR 8 H -0.25 0.02 -0.67 -0.55 8.28 6.83 2kkvA19 THR 8 HA -0.23 0.10 0.37 -0.75 4.39 3.87 2kkvA19 THR 8 HB -0.10 -0.07 -0.04 -0.04 4.32 4.07 2kkvA19 THR 8 HG23 -0.10 -0.00 0.05 -0.04 1.22 1.13 2kkvA19 PHE 9 H 0.06 0.22 0.16 -0.55 8.34 8.23 2kkvA19 PHE 9 HA 0.01 0.09 0.37 -0.75 4.62 4.33 2kkvA19 PHE 9 HB2 -0.04 0.03 0.14 -0.04 3.15 3.23 2kkvA19 PHE 9 HB3 -0.01 0.03 0.07 -0.04 3.06 3.11 2kkvA19 PHE 9 HD2 0.18 -0.03 -0.21 -0.04 7.28 7.18 2kkvA19 PHE 9 HE2 0.21 0.02 -0.07 -0.04 7.38 7.50 2kkvA19 PHE 9 HZ 0.18 0.03 -0.05 -0.04 7.32 7.44 2kkvA19 GLU 10 H 0.13 0.10 -0.31 -0.55 8.60 7.97 2kkvA19 GLU 10 HA 0.15 0.07 0.23 -0.75 4.29 3.98 2kkvA19 GLU 10 HB2 -0.01 0.00 -0.01 -0.04 2.09 2.04 2kkvA19 GLU 10 HB3 0.01 0.06 -0.02 -0.04 1.99 1.99 2kkvA19 GLU 10 HG2 0.05 -0.07 0.03 -0.04 2.34 2.30 2kkvA19 GLU 10 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 2kkvA19 THR 11 H -0.04 0.28 -0.43 -0.55 8.28 7.55 2kkvA19 THR 11 HA -0.06 0.03 0.29 -0.75 4.39 3.89 2kkvA19 THR 11 HB -0.05 0.06 0.08 -0.04 4.32 4.37 2kkvA19 THR 11 HG23 -0.02 -0.00 -0.00 -0.04 1.22 1.15 2kkvA19 ILE 12 H -0.11 0.29 -0.14 -0.55 8.25 7.74 2kkvA19 ILE 12 HA -0.07 0.09 0.47 -0.75 4.18 3.91 2kkvA19 ILE 12 HB -0.21 0.06 0.07 -0.04 1.89 1.77 2kkvA19 ILE 12 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.43 2kkvA19 ILE 12 HG13 -0.08 0.02 -0.01 -0.04 1.21 1.11 2kkvA19 ILE 12 HG23 0.06 -0.00 -0.08 -0.04 0.93 0.87 2kkvA19 ILE 12 HD13 -0.06 0.00 -0.04 -0.04 0.88 0.73 2kkvA19 ALA 13 H -0.18 0.50 -0.18 -0.55 8.40 7.99 2kkvA19 ALA 13 HA -0.07 0.02 0.36 -0.75 4.34 3.90 2kkvA19 ALA 13 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 2kkvA19 ARG 14 H -0.22 0.51 -0.29 -0.55 8.46 7.90 2kkvA19 ARG 14 HA -0.29 -0.00 0.35 -0.75 4.34 3.64 2kkvA19 ARG 14 HB2 -0.13 0.20 0.11 -0.04 1.90 2.03 2kkvA19 ARG 14 HB3 -0.13 -0.03 -0.02 -0.04 1.80 1.57 2kkvA19 ARG 14 HG2 -0.08 -0.03 -0.04 -0.04 1.67 1.48 2kkvA19 ARG 14 HG3 -0.11 -0.05 -0.00 -0.04 1.67 1.47 2kkvA19 ARG 14 HD2 -0.15 -0.09 -0.16 -0.04 3.22 2.78 2kkvA19 ARG 14 HD3 -0.10 0.50 0.08 -0.04 3.22 3.66 2kkvA19 GLU 15 H -0.28 0.30 -0.49 -0.55 8.60 7.58 2kkvA19 GLU 15 HA -0.14 0.02 0.26 -0.75 4.29 3.69 2kkvA19 GLU 15 HB2 -0.12 0.03 0.18 -0.04 2.09 2.14 2kkvA19 GLU 15 HB3 -0.22 0.02 0.17 -0.04 1.99 1.92 2kkvA19 GLU 15 HG2 -0.09 -0.01 0.02 -0.04 2.34 2.22 2kkvA19 GLU 15 HG3 -0.17 -0.00 -0.12 -0.04 2.34 2.00 2kkvA19 TRP 16 H -0.46 0.24 -0.08 -0.55 7.97 7.13 2kkvA19 TRP 16 HA -0.16 0.13 0.66 -0.75 4.62 4.50 2kkvA19 TRP 16 HB2 0.02 -0.01 0.01 -0.04 3.23 3.21 2kkvA19 TRP 16 HB3 -0.57 -0.00 0.07 -0.04 3.23 2.69 2kkvA19 TRP 16 HD1 -0.33 -0.00 0.08 -0.04 7.22 6.92 2kkvA19 TRP 16 HE1 -0.05 -0.09 -0.01 -0.04 10.20 10.02 2kkvA19 TRP 16 HE3 0.10 -0.03 -0.34 -0.04 7.59 7.28 2kkvA19 TRP 16 HZ2 0.08 -0.06 -0.02 -0.04 7.44 7.40 2kkvA19 TRP 16 HZ3 0.14 -0.02 -0.05 -0.04 7.13 7.16 2kkvA19 TRP 16 HH2 0.00 -0.03 -0.04 -0.04 7.19 7.08 2kkvA19 HIS 17 H -1.12 0.38 -0.14 -0.55 8.41 6.99 2kkvA19 HIS 17 HA -0.22 0.03 0.26 -0.75 4.63 3.94 2kkvA19 HIS 17 HB2 -1.71 0.05 0.09 -0.04 3.26 1.66 2kkvA19 HIS 17 HB3 -0.69 -0.00 0.04 -0.04 3.20 2.50 2kkvA19 HIS 17 HD2 0.02 0.00 0.04 -0.04 6.97 6.99 2kkvA19 HIS 17 HE1 -0.18 -0.05 -0.08 -0.04 7.75 7.40 2kkvA19 GLU 18 H -0.21 0.52 -0.40 -0.55 8.60 7.96 2kkvA19 GLU 18 HA -0.21 0.08 0.44 -0.75 4.29 3.84 2kkvA19 GLU 18 HB2 -0.09 0.13 0.05 -0.04 2.09 2.14 2kkvA19 GLU 18 HB3 -0.05 -0.05 0.14 -0.04 1.99 1.99 2kkvA19 GLU 18 HG2 -0.15 -0.06 0.01 -0.04 2.34 2.10 2kkvA19 GLU 18 HG3 -0.16 0.22 0.11 -0.04 2.34 2.47 2kkvA19 SER 19 H -0.02 0.42 -0.65 -0.55 8.46 7.66 2kkvA19 SER 19 HA 0.03 0.10 0.78 -0.75 4.49 4.64 2kkvA19 SER 19 HB2 0.07 0.01 0.09 -0.04 3.95 4.08 2kkvA19 SER 19 HB3 0.12 0.14 0.09 -0.04 3.93 4.24 2kkvA19 ASN 20 H -0.09 0.37 -0.34 -0.55 8.53 7.92 2kkvA19 ASN 20 HA 0.05 0.06 0.51 -0.75 4.76 4.63 2kkvA19 ASN 20 HB2 -0.10 0.16 0.18 -0.04 2.88 3.08 2kkvA19 ASN 20 HB3 -0.15 0.01 0.11 -0.04 2.79 2.72 2kkvA19 ASN 20 HD21 0.04 0.03 0.14 -0.04 7.03 7.21 2kkvA19 ASN 20 HD22 0.08 -0.06 0.03 -0.04 7.74 7.75 2kkvA19 LYS 21 H 0.01 0.08 -0.97 -0.55 8.42 7.00 2kkvA19 LYS 21 HA 0.04 0.01 0.15 -0.75 4.32 3.76 2kkvA19 LYS 21 HB2 0.01 0.29 -0.11 -0.04 1.87 2.02 2kkvA19 LYS 21 HB3 0.04 -0.30 0.15 -0.04 1.79 1.64 2kkvA19 LYS 21 HG2 0.04 0.09 -0.22 -0.04 1.46 1.33 2kkvA19 LYS 21 HG3 0.05 -0.02 -0.08 -0.04 1.46 1.37 2kkvA19 LYS 21 HD2 0.09 -0.08 0.00 -0.04 1.69 1.66 2kkvA19 LYS 21 HD3 0.06 0.04 -0.02 -0.04 1.68 1.73 2kkvA19 LYS 21 HE2 0.05 0.09 -0.01 -0.04 2.99 3.08 2kkvA19 LYS 21 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 2kkvA19 ARG 22 H -0.01 0.04 0.07 -0.55 8.46 8.01 2kkvA19 ARG 22 HA -0.51 -0.11 0.41 -0.75 4.34 3.38 2kkvA19 ARG 22 HB2 -0.48 0.25 -0.18 -0.04 1.90 1.45 2kkvA19 ARG 22 HB3 -1.03 0.04 0.13 -0.04 1.80 0.89 2kkvA19 ARG 22 HG2 -0.53 0.01 0.01 -0.04 1.67 1.11 2kkvA19 ARG 22 HG3 -0.72 -0.10 0.06 -0.04 1.67 0.87 2kkvA19 ARG 22 HD2 -0.33 -0.06 0.07 -0.04 3.22 2.85 2kkvA19 ARG 22 HD3 -0.21 0.11 -0.06 -0.04 3.22 3.02 2kkvA19 TRP 23 H -0.31 0.09 0.10 -0.55 7.97 7.31 2kkvA19 TRP 23 HA -0.05 0.16 0.25 -0.75 4.62 4.23 2kkvA19 TRP 23 HB2 -0.03 0.03 0.04 -0.04 3.23 3.23 2kkvA19 TRP 23 HB3 -0.04 0.03 0.08 -0.04 3.23 3.26 2kkvA19 TRP 23 HD1 -0.03 0.01 -0.14 -0.04 7.22 7.02 2kkvA19 TRP 23 HE1 -0.03 0.02 -0.00 -0.04 10.20 10.15 2kkvA19 TRP 23 HE3 -0.05 -0.02 0.09 -0.04 7.59 7.57 2kkvA19 TRP 23 HZ2 -0.03 0.02 0.02 -0.04 7.44 7.41 2kkvA19 TRP 23 HZ3 -0.04 0.03 0.05 -0.04 7.13 7.13 2kkvA19 TRP 23 HH2 -0.03 0.03 0.03 -0.04 7.19 7.18 2kkvA19 SER 24 H -0.87 0.01 -0.22 -0.55 8.46 6.84 2kkvA19 SER 24 HA -0.04 0.09 0.67 -0.75 4.49 4.45 2kkvA19 SER 24 HB2 -0.43 0.02 0.12 -0.04 3.95 3.62 2kkvA19 SER 24 HB3 -0.15 -0.05 0.05 -0.04 3.93 3.74 2kkvA19 GLU 25 H 0.01 0.24 0.23 -0.55 8.60 8.54 2kkvA19 GLU 25 HA 0.11 0.22 0.27 -0.75 4.29 4.13 2kkvA19 GLU 25 HB2 0.02 -0.04 0.01 -0.04 2.09 2.04 2kkvA19 GLU 25 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 2kkvA19 GLU 25 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 2kkvA19 GLU 25 HG3 0.04 0.17 0.12 -0.04 2.34 2.63 2kkvA19 ASP 26 H 0.01 0.05 -0.39 -0.55 8.40 7.52 2kkvA19 ASP 26 HA 0.01 0.07 0.18 -0.75 4.63 4.13 2kkvA19 ASP 26 HB2 -0.00 0.02 0.07 -0.04 2.71 2.75 2kkvA19 ASP 26 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.66 2kkvA19 HIS 27 H 0.17 0.35 -0.50 -0.55 8.41 7.88 2kkvA19 HIS 27 HA -0.06 -0.02 0.31 -0.75 4.63 4.11 2kkvA19 HIS 27 HB2 -0.08 -0.04 0.08 -0.04 3.26 3.18 2kkvA19 HIS 27 HB3 -0.13 -0.00 0.08 -0.04 3.20 3.11 2kkvA19 HIS 27 HD2 -0.10 -0.02 -0.01 -0.04 6.97 6.79 2kkvA19 HIS 27 HE1 -0.18 0.11 -0.09 -0.04 7.75 7.55 2kkvA19 ARG 28 H -0.11 0.65 -0.24 -0.55 8.46 8.21 2kkvA19 ARG 28 HA -0.26 0.04 0.36 -0.75 4.34 3.72 2kkvA19 ARG 28 HB2 -0.11 -0.04 0.03 -0.04 1.90 1.74 2kkvA19 ARG 28 HB3 -0.27 0.06 0.07 -0.04 1.80 1.62 2kkvA19 ARG 28 HG2 -0.07 -0.02 0.01 -0.04 1.67 1.55 2kkvA19 ARG 28 HG3 -0.05 0.39 0.09 -0.04 1.67 2.06 2kkvA19 ARG 28 HD2 -0.05 0.03 -0.52 -0.04 3.22 2.64 2kkvA19 ARG 28 HD3 -0.05 -0.02 -0.15 -0.04 3.22 2.96 2kkvA19 SER 29 H -0.04 0.49 -0.27 -0.55 8.46 8.09 2kkvA19 SER 29 HA -0.03 0.10 0.58 -0.75 4.49 4.39 2kkvA19 SER 29 HB2 -0.01 0.10 0.12 -0.04 3.95 4.12 2kkvA19 SER 29 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.90 2kkvA19 ARG 30 H -0.02 0.26 -0.10 -0.55 8.46 8.05 2kkvA19 ARG 30 HA -0.00 0.12 0.54 -0.75 4.34 4.24 2kkvA19 ARG 30 HB2 -0.00 0.05 0.16 -0.04 1.90 2.07 2kkvA19 ARG 30 HB3 -0.01 0.00 0.00 -0.04 1.80 1.75 2kkvA19 ARG 30 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 2kkvA19 ARG 30 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.59 2kkvA19 ARG 30 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2kkvA19 ARG 30 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 2kkvA19 VAL 31 H -0.03 0.67 0.04 -0.55 8.24 8.38 2kkvA19 VAL 31 HA 0.03 0.03 0.38 -0.75 4.13 3.82 2kkvA19 VAL 31 HB 0.05 -0.04 0.07 -0.04 2.12 2.16 2kkvA19 VAL 31 HG13 -0.00 0.07 0.02 -0.04 0.97 1.02 2kkvA19 VAL 31 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 2kkvA19 LEU 32 H -0.00 0.23 -0.85 -0.55 8.37 7.19 2kkvA19 LEU 32 HA 0.02 0.01 0.38 -0.75 4.35 4.01 2kkvA19 LEU 32 HB2 -0.01 0.14 0.10 -0.04 1.64 1.83 2kkvA19 LEU 32 HB3 0.00 0.15 0.06 -0.04 1.64 1.81 2kkvA19 LEU 32 HG 0.02 -0.07 0.03 -0.04 1.64 1.58 2kkvA19 LEU 32 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2kkvA19 LEU 32 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.66 2kkvA19 ARG 33 H 0.03 0.46 -0.26 -0.55 8.46 8.14 2kkvA19 ARG 33 HA 0.03 0.06 0.31 -0.75 4.34 3.98 2kkvA19 ARG 33 HB2 0.02 0.02 0.16 -0.04 1.90 2.06 2kkvA19 ARG 33 HB3 0.05 0.04 0.11 -0.04 1.80 1.96 2kkvA19 ARG 33 HG2 0.05 -0.00 -0.08 -0.04 1.67 1.60 2kkvA19 ARG 33 HG3 0.02 -0.01 0.05 -0.04 1.67 1.70 2kkvA19 ARG 33 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 2kkvA19 ARG 33 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 2kkvA19 TYR 34 H 0.14 0.19 -0.32 -0.55 8.29 7.76 2kkvA19 TYR 34 HA -0.00 0.13 0.57 -0.75 4.56 4.50 2kkvA19 TYR 34 HB2 -0.05 -0.01 0.06 -0.04 3.06 3.02 2kkvA19 TYR 34 HB3 -0.06 0.09 0.11 -0.04 2.98 3.08 2kkvA19 TYR 34 HD2 -0.16 0.02 -0.04 -0.04 7.15 6.93 2kkvA19 TYR 34 HE2 -0.62 0.01 -0.03 -0.04 6.85 6.17 2kkvA19 LEU 35 H 0.10 0.69 -0.01 -0.55 8.37 8.60 2kkvA19 LEU 35 HA 0.06 -0.03 0.35 -0.75 4.35 3.97 2kkvA19 LEU 35 HB2 0.03 0.10 0.04 -0.04 1.64 1.78 2kkvA19 LEU 35 HB3 0.05 0.06 0.12 -0.04 1.64 1.83 2kkvA19 LEU 35 HG -0.03 -0.06 0.01 -0.04 1.64 1.51 2kkvA19 LEU 35 HD13 -0.09 0.00 -0.09 -0.04 0.93 0.72 2kkvA19 LEU 35 HD23 0.13 -0.01 -0.24 -0.04 0.89 0.73 2kkvA19 GLU 36 H 0.05 0.61 -0.29 -0.55 8.60 8.42 2kkvA19 GLU 36 HA 0.15 -0.02 0.32 -0.75 4.29 3.99 2kkvA19 GLU 36 HB2 0.03 0.20 0.10 -0.04 2.09 2.38 2kkvA19 GLU 36 HB3 0.02 0.05 -0.06 -0.04 1.99 1.96 2kkvA19 GLU 36 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 2kkvA19 GLU 36 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2kkvA19 LEU 37 H -0.04 0.26 -0.50 -0.55 8.37 7.55 2kkvA19 LEU 37 HA 0.00 0.30 0.72 -0.75 4.35 4.62 2kkvA19 LEU 37 HB2 -0.11 0.07 0.07 -0.04 1.64 1.63 2kkvA19 LEU 37 HB3 -0.05 -0.05 0.00 -0.04 1.64 1.50 2kkvA19 LEU 37 HG 0.00 -0.01 -0.10 -0.04 1.64 1.49 2kkvA19 LEU 37 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2kkvA19 LEU 37 HD23 0.01 0.03 0.00 -0.04 0.89 0.90 2kkvA19 TYR 38 H -0.10 0.32 -0.01 -0.55 8.29 7.95 2kkvA19 TYR 38 HA -0.29 0.05 0.31 -0.75 4.56 3.89 2kkvA19 TYR 38 HB2 -0.88 0.08 -0.05 -0.04 3.06 2.17 2kkvA19 TYR 38 HB3 -0.25 -0.08 0.01 -0.04 2.98 2.62 2kkvA19 TYR 38 HD2 -0.13 0.01 -0.05 -0.04 7.15 6.94 2kkvA19 TYR 38 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.81 2kkvA19 ILE 39 H -0.16 0.59 0.00 -0.55 8.25 8.13 2kkvA19 ILE 39 HA -0.44 0.14 0.71 -0.75 4.18 3.84 2kkvA19 ILE 39 HB -0.80 0.08 0.01 -0.04 1.89 1.14 2kkvA19 ILE 39 HG12 -0.12 -0.06 -0.04 -0.04 1.49 1.23 2kkvA19 ILE 39 HG13 -0.15 -0.03 -0.05 -0.04 1.21 0.94 2kkvA19 ILE 39 HG23 -0.92 -0.02 -0.11 -0.04 0.93 -0.16 2kkvA19 ILE 39 HD13 -0.20 0.02 -0.11 -0.04 0.88 0.56 2kkvA19 PHE 40 H -0.15 0.23 -0.36 -0.55 8.34 7.52 2kkvA19 PHE 40 HA -0.12 0.11 0.80 -0.75 4.62 4.67 2kkvA19 PHE 40 HB2 -0.12 0.26 0.16 -0.04 3.15 3.40 2kkvA19 PHE 40 HB3 -0.13 -0.16 -0.28 -0.04 3.06 2.45 2kkvA19 PHE 40 HD2 -0.19 0.06 -0.14 -0.04 7.28 6.96 2kkvA19 PHE 40 HE2 -0.50 -0.04 -0.12 -0.04 7.38 6.68 2kkvA19 PHE 40 HZ -2.47 -0.08 -0.11 -0.04 7.32 4.62 2kkvA19 PRO 41 HA 0.02 0.22 0.52 -0.51 4.44 4.69 2kkvA19 PRO 41 HB2 0.04 -0.14 0.08 -0.04 2.28 2.22 2kkvA19 PRO 41 HB3 0.00 0.10 0.06 -0.04 2.02 2.13 2kkvA19 PRO 41 HG2 -0.04 -0.06 -0.14 -0.04 2.03 1.76 2kkvA19 PRO 41 HG3 -0.07 0.23 -0.13 -0.04 2.03 2.01 2kkvA19 PRO 41 HD2 -0.01 -0.11 0.12 -0.04 3.68 3.64 2kkvA19 PRO 41 HD3 -0.12 0.37 -0.63 -0.04 3.65 3.23 2kkvA19 HIS 42 H 0.11 0.10 0.09 -0.55 8.41 8.17 2kkvA19 HIS 42 HA 0.01 0.31 0.93 -0.75 4.63 5.12 2kkvA19 HIS 42 HB2 0.00 0.03 0.02 -0.04 3.26 3.28 2kkvA19 HIS 42 HB3 0.01 -0.02 0.05 -0.04 3.20 3.20 2kkvA19 HIS 42 HD2 -0.00 0.07 0.11 -0.04 6.97 7.10 2kkvA19 HIS 42 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 2kkvA19 ILE 43 H 0.06 0.08 -0.07 -0.55 8.25 7.77 2kkvA19 ILE 43 HA -0.10 0.14 0.33 -0.75 4.18 3.80 2kkvA19 ILE 43 HB 0.06 -0.01 0.20 -0.04 1.89 2.10 2kkvA19 ILE 43 HG12 0.06 -0.08 0.13 -0.04 1.49 1.56 2kkvA19 ILE 43 HG13 0.29 0.04 -0.11 -0.04 1.21 1.38 2kkvA19 ILE 43 HG23 0.04 -0.02 0.05 -0.04 0.93 0.96 2kkvA19 ILE 43 HD13 -0.01 0.08 0.08 -0.04 0.88 0.99 2kkvA19 GLY 44 H -0.03 0.22 -0.85 -0.55 8.43 7.22 2kkvA19 GLY 44 HA2 -0.37 0.07 0.36 -0.51 4.01 3.56 2kkvA19 GLY 44 HA3 -0.12 0.17 0.25 -0.51 4.01 3.79 2kkvA19 SER 45 H -0.14 0.04 -0.81 -0.55 8.46 7.01 2kkvA19 SER 45 HA -0.12 0.22 0.81 -0.75 4.49 4.65 2kkvA19 SER 45 HB2 -0.09 -0.03 0.11 -0.04 3.95 3.91 2kkvA19 SER 45 HB3 -0.10 0.03 -0.02 -0.04 3.93 3.80 2kkvA19 SER 46 H -0.13 0.37 -0.12 -0.55 8.46 8.04 2kkvA19 SER 46 HA -0.04 0.13 0.83 -0.75 4.49 4.66 2kkvA19 SER 46 HB2 -0.01 0.10 0.13 -0.04 3.95 4.13 2kkvA19 SER 46 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 2kkvA19 ASP 47 H 0.01 0.20 0.14 -0.55 8.40 8.20 2kkvA19 ASP 47 HA 0.01 0.13 0.65 -0.75 4.63 4.66 2kkvA19 ASP 47 HB2 0.03 0.12 0.10 -0.04 2.71 2.92 2kkvA19 ASP 47 HB3 0.05 -0.23 -0.07 -0.04 2.70 2.42 2kkvA19 ILE 48 H 0.10 0.18 0.14 -0.55 8.25 8.12 2kkvA19 ILE 48 HA 0.23 0.15 0.53 -0.75 4.18 4.35 2kkvA19 ILE 48 HB 0.48 -0.02 0.10 -0.04 1.89 2.41 2kkvA19 ILE 48 HG12 -0.05 0.01 -0.08 -0.04 1.49 1.34 2kkvA19 ILE 48 HG13 0.08 0.00 0.06 -0.04 1.21 1.32 2kkvA19 ILE 48 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.81 2kkvA19 ILE 48 HD13 -0.48 0.01 -0.01 -0.04 0.88 0.36 2kkvA19 ARG 49 H 0.03 0.03 -0.15 -0.55 8.46 7.82 2kkvA19 ARG 49 HA -0.09 0.09 0.44 -0.75 4.34 4.03 2kkvA19 ARG 49 HB2 0.04 0.08 0.12 -0.04 1.90 2.10 2kkvA19 ARG 49 HB3 -0.12 0.01 0.07 -0.04 1.80 1.71 2kkvA19 ARG 49 HG2 0.06 -0.16 0.02 -0.04 1.67 1.54 2kkvA19 ARG 49 HG3 0.04 0.09 -0.20 -0.04 1.67 1.56 2kkvA19 ARG 49 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 2kkvA19 ARG 49 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2kkvA19 GLN 50 H 0.07 0.04 -0.98 -0.55 8.47 7.05 2kkvA19 GLN 50 HA 0.09 0.15 0.24 -0.75 4.36 4.09 2kkvA19 GLN 50 HB2 0.06 0.17 -0.01 -0.04 2.15 2.32 2kkvA19 GLN 50 HB3 0.04 -0.12 0.08 -0.04 2.02 1.98 2kkvA19 GLN 50 HG2 0.03 -0.05 0.03 -0.04 2.40 2.37 2kkvA19 GLN 50 HG3 0.04 -0.05 -0.07 -0.04 2.39 2.27 2kkvA19 GLN 50 HE21 0.06 0.08 -0.12 -0.04 6.97 6.95 2kkvA19 GLN 50 HE22 0.05 0.13 0.10 -0.04 7.69 7.94 2kkvA19 LEU 51 H 0.10 0.09 -0.03 -0.55 8.37 7.98 2kkvA19 LEU 51 HA 0.08 0.20 0.79 -0.75 4.35 4.66 2kkvA19 LEU 51 HB2 0.16 0.04 0.08 -0.04 1.64 1.87 2kkvA19 LEU 51 HB3 0.12 -0.05 0.01 -0.04 1.64 1.68 2kkvA19 LEU 51 HG 0.11 0.04 0.10 -0.04 1.64 1.84 2kkvA19 LEU 51 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 2kkvA19 LEU 51 HD23 0.22 -0.01 -0.03 -0.04 0.89 1.03 2kkvA19 LYS 52 H 0.08 0.12 0.19 -0.55 8.42 8.25 2kkvA19 LYS 52 HA 0.07 0.22 0.70 -0.75 4.32 4.56 2kkvA19 LYS 52 HB2 0.07 0.01 0.10 -0.04 1.87 2.01 2kkvA19 LYS 52 HB3 0.10 -0.12 0.15 -0.04 1.79 1.88 2kkvA19 LYS 52 HG2 0.03 0.06 -0.09 -0.04 1.46 1.42 2kkvA19 LYS 52 HG3 0.04 0.03 -0.12 -0.04 1.46 1.37 2kkvA19 LYS 52 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2kkvA19 LYS 52 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 2kkvA19 LYS 52 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2kkvA19 LYS 52 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 2kkvA19 THR 53 H 0.15 0.14 0.15 -0.55 8.28 8.17 2kkvA19 THR 53 HA 0.04 0.06 0.52 -0.75 4.39 4.26 2kkvA19 THR 53 HB -0.03 -0.19 0.27 -0.04 4.32 4.33 2kkvA19 THR 53 HG23 0.03 0.03 0.07 -0.04 1.22 1.32 2kkvA19 SER 54 H -0.07 0.28 0.19 -0.55 8.46 8.32 2kkvA19 SER 54 HA -0.02 0.08 0.25 -0.75 4.49 4.04 2kkvA19 SER 54 HB2 -0.08 0.00 0.24 -0.04 3.95 4.07 2kkvA19 SER 54 HB3 -0.05 0.02 0.32 -0.04 3.93 4.18 2kkvA19 HIS 55 H 0.01 0.19 -0.91 -0.55 8.41 7.16 2kkvA19 HIS 55 HA 0.01 0.12 0.57 -0.75 4.63 4.59 2kkvA19 HIS 55 HB2 0.02 0.03 0.02 -0.04 3.26 3.29 2kkvA19 HIS 55 HB3 0.02 0.04 0.06 -0.04 3.20 3.28 2kkvA19 HIS 55 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 2kkvA19 HIS 55 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 2kkvA19 LEU 56 H 0.09 0.38 -0.05 -0.55 8.37 8.24 2kkvA19 LEU 56 HA 0.06 0.08 0.48 -0.75 4.35 4.21 2kkvA19 LEU 56 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 2kkvA19 LEU 56 HB3 0.05 0.00 0.10 -0.04 1.64 1.76 2kkvA19 LEU 56 HG 0.04 0.17 0.08 -0.04 1.64 1.89 2kkvA19 LEU 56 HD13 -0.01 0.01 -0.22 -0.04 0.93 0.67 2kkvA19 LEU 56 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 2kkvA19 LEU 57 H 0.01 0.28 -0.74 -0.55 8.37 7.37 2kkvA19 LEU 57 HA -0.02 0.05 0.39 -0.75 4.35 4.02 2kkvA19 LEU 57 HB2 -0.03 -0.07 0.12 -0.04 1.64 1.62 2kkvA19 LEU 57 HB3 -0.03 0.28 0.16 -0.04 1.64 2.01 2kkvA19 LEU 57 HG -0.02 -0.04 -0.15 -0.04 1.64 1.39 2kkvA19 LEU 57 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.87 2kkvA19 LEU 57 HD23 -0.03 0.03 0.04 -0.04 0.89 0.89 2kkvA19 ALA 58 H 0.02 0.32 -0.30 -0.55 8.40 7.90 2kkvA19 ALA 58 HA 0.00 0.03 0.32 -0.75 4.34 3.94 2kkvA19 ALA 58 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2kkvA19 PRO 59 HA 0.00 0.08 0.45 -0.51 4.44 4.46 2kkvA19 PRO 59 HB2 0.01 0.11 0.01 -0.04 2.28 2.38 2kkvA19 PRO 59 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 2kkvA19 PRO 59 HG2 0.09 -0.03 0.09 -0.04 2.03 2.15 2kkvA19 PRO 59 HG3 0.09 0.05 0.06 -0.04 2.03 2.19 2kkvA19 PRO 59 HD2 0.03 0.40 -0.21 -0.04 3.68 3.86 2kkvA19 PRO 59 HD3 0.06 0.14 0.11 -0.04 3.65 3.91 2kkvA19 ILE 60 H -0.01 0.29 -0.41 -0.55 8.25 7.57 2kkvA19 ILE 60 HA -0.06 0.11 0.48 -0.75 4.18 3.96 2kkvA19 ILE 60 HB -0.04 0.11 0.16 -0.04 1.89 2.08 2kkvA19 ILE 60 HG12 -0.04 0.24 0.13 -0.04 1.49 1.78 2kkvA19 ILE 60 HG13 -0.07 -0.06 0.00 -0.04 1.21 1.04 2kkvA19 ILE 60 HG23 -0.07 -0.03 0.00 -0.04 0.93 0.79 2kkvA19 ILE 60 HD13 -0.13 0.01 -0.02 -0.04 0.88 0.70 2kkvA19 LYS 61 H -0.01 0.52 -0.20 -0.55 8.42 8.17 2kkvA19 LYS 61 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 2kkvA19 LYS 61 HB2 -0.00 -0.07 0.09 -0.04 1.87 1.84 2kkvA19 LYS 61 HB3 -0.01 0.15 0.10 -0.04 1.79 1.99 2kkvA19 LYS 61 HG2 -0.00 0.17 0.13 -0.04 1.46 1.72 2kkvA19 LYS 61 HG3 -0.00 -0.01 -0.47 -0.04 1.46 0.94 2kkvA19 LYS 61 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2kkvA19 LYS 61 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 2kkvA19 LYS 61 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2kkvA19 LYS 61 HE3 0.00 -0.04 -0.11 -0.04 2.99 2.80 2kkvA19 GLU 62 H -0.01 0.33 -0.44 -0.55 8.60 7.94 2kkvA19 GLU 62 HA 0.00 0.02 0.42 -0.75 4.29 3.97 2kkvA19 GLU 62 HB2 -0.00 0.01 0.14 -0.04 2.09 2.19 2kkvA19 GLU 62 HB3 -0.00 0.24 0.08 -0.04 1.99 2.27 2kkvA19 GLU 62 HG2 0.00 -0.01 -0.08 -0.04 2.34 2.22 2kkvA19 GLU 62 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.33 2kkvA19 VAL 63 H -0.00 0.39 -0.56 -0.55 8.24 7.52 2kkvA19 VAL 63 HA 0.02 0.08 0.38 -0.75 4.13 3.86 2kkvA19 VAL 63 HB -0.01 0.19 0.13 -0.04 2.12 2.39 2kkvA19 VAL 63 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2kkvA19 VAL 63 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 2kkvA19 ASP 64 H 0.01 0.28 -0.16 -0.55 8.40 7.98 2kkvA19 ASP 64 HA 0.05 0.03 0.16 -0.75 4.63 4.12 2kkvA19 ASP 64 HB2 0.05 -0.03 0.07 -0.04 2.71 2.76 2kkvA19 ASP 64 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 2kkvA19 THR 65 H 0.02 0.37 -0.23 -0.55 8.28 7.89 2kkvA19 THR 65 HA 0.02 0.09 0.45 -0.75 4.39 4.19 2kkvA19 THR 65 HB 0.01 0.04 0.07 -0.04 4.32 4.40 2kkvA19 THR 65 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2kkvA19 SER 66 H 0.02 0.31 -0.16 -0.55 8.46 8.08 2kkvA19 SER 66 HA 0.02 0.17 0.72 -0.75 4.49 4.63 2kkvA19 SER 66 HB2 0.02 0.17 0.10 -0.04 3.95 4.19 2kkvA19 SER 66 HB3 0.01 -0.05 0.16 -0.04 3.93 4.02 2kkvA19 GLY 67 H 0.04 0.15 -0.53 -0.55 8.43 7.54 2kkvA19 GLY 67 HA2 0.04 0.15 0.83 -0.51 4.01 4.52 2kkvA19 GLY 67 HA3 0.05 -0.05 0.38 -0.51 4.01 3.88 2kkvA19 LYS 68 H 0.06 0.13 0.12 -0.55 8.42 8.18 2kkvA19 LYS 68 HA 0.10 0.16 0.79 -0.75 4.32 4.61 2kkvA19 LYS 68 HB2 0.03 -0.03 0.20 -0.04 1.87 2.03 2kkvA19 LYS 68 HB3 -0.01 -0.10 0.10 -0.04 1.79 1.74 2kkvA19 LYS 68 HG2 0.04 0.08 -0.02 -0.04 1.46 1.53 2kkvA19 LYS 68 HG3 0.05 0.03 0.05 -0.04 1.46 1.55 2kkvA19 LYS 68 HD2 0.03 0.06 0.01 -0.04 1.69 1.75 2kkvA19 LYS 68 HD3 0.04 -0.01 0.04 -0.04 1.68 1.70 2kkvA19 LYS 68 HE2 -0.01 -0.13 0.04 -0.04 2.99 2.85 2kkvA19 LYS 68 HE3 0.02 0.04 0.03 -0.04 2.99 3.03 2kkvA19 HIS 69 H 0.29 0.28 0.23 -0.55 8.41 8.66 2kkvA19 HIS 69 HA 0.01 0.12 0.36 -0.75 4.63 4.37 2kkvA19 HIS 69 HB2 0.01 -0.02 0.10 -0.04 3.26 3.30 2kkvA19 HIS 69 HB3 0.01 0.23 0.19 -0.04 3.20 3.58 2kkvA19 HIS 69 HD2 0.01 0.06 0.18 -0.04 6.97 7.17 2kkvA19 HIS 69 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 2kkvA19 ASP 70 H -0.51 0.08 -0.21 -0.55 8.40 7.21 2kkvA19 ASP 70 HA -0.16 0.13 0.45 -0.75 4.63 4.30 2kkvA19 ASP 70 HB2 -0.39 0.05 0.08 -0.04 2.71 2.40 2kkvA19 ASP 70 HB3 -0.23 -0.02 0.09 -0.04 2.70 2.50 2kkvA19 VAL 71 H -0.07 0.10 -0.14 -0.55 8.24 7.58 2kkvA19 VAL 71 HA 0.01 0.07 0.34 -0.75 4.13 3.80 2kkvA19 VAL 71 HB 0.03 -0.03 0.10 -0.04 2.12 2.18 2kkvA19 VAL 71 HG13 0.06 0.07 -0.02 -0.04 0.97 1.04 2kkvA19 VAL 71 HG23 0.14 0.01 0.00 -0.04 0.95 1.06 2kkvA19 ALA 72 H -0.00 0.38 -0.36 -0.55 8.40 7.87 2kkvA19 ALA 72 HA -0.03 0.08 0.37 -0.75 4.34 4.01 2kkvA19 ALA 72 HB3 0.01 0.07 -0.03 -0.04 1.41 1.41 2kkvA19 GLN 73 H -0.01 0.35 -0.21 -0.55 8.47 8.06 2kkvA19 GLN 73 HA -0.02 0.02 0.48 -0.75 4.36 4.09 2kkvA19 GLN 73 HB2 -0.01 0.19 0.21 -0.04 2.15 2.50 2kkvA19 GLN 73 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 2kkvA19 GLN 73 HG2 0.01 -0.04 0.08 -0.04 2.40 2.41 2kkvA19 GLN 73 HG3 0.01 0.08 0.12 -0.04 2.39 2.57 2kkvA19 GLN 73 HE21 -0.00 -0.01 0.06 -0.04 6.97 6.98 2kkvA19 GLN 73 HE22 -0.00 -0.03 0.07 -0.04 7.69 7.69 2kkvA19 ARG 74 H -0.01 0.40 -0.16 -0.55 8.46 8.14 2kkvA19 ARG 74 HA -0.00 0.03 0.43 -0.75 4.34 4.04 2kkvA19 ARG 74 HB2 0.03 0.09 0.12 -0.04 1.90 2.10 2kkvA19 ARG 74 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 2kkvA19 ARG 74 HG2 0.01 -0.02 0.01 -0.04 1.67 1.64 2kkvA19 ARG 74 HG3 -0.01 0.06 0.07 -0.04 1.67 1.76 2kkvA19 ARG 74 HD2 -0.01 -0.04 -0.10 -0.04 3.22 3.02 2kkvA19 ARG 74 HD3 0.01 -0.08 -0.18 -0.04 3.22 2.93 2kkvA19 LEU 75 H -0.03 0.50 -0.28 -0.55 8.37 8.01 2kkvA19 LEU 75 HA -0.08 0.04 0.51 -0.75 4.35 4.07 2kkvA19 LEU 75 HB2 -0.11 0.08 0.12 -0.04 1.64 1.69 2kkvA19 LEU 75 HB3 -0.11 0.11 0.23 -0.04 1.64 1.82 2kkvA19 LEU 75 HG -0.44 0.01 0.03 -0.04 1.64 1.20 2kkvA19 LEU 75 HD13 -0.24 0.00 -0.13 -0.04 0.93 0.52 2kkvA19 LEU 75 HD23 -0.57 -0.01 0.00 -0.04 0.89 0.27 2kkvA19 GLN 76 H -0.06 0.67 0.04 -0.55 8.47 8.57 2kkvA19 GLN 76 HA -0.08 0.04 0.38 -0.75 4.36 3.94 2kkvA19 GLN 76 HB2 -0.04 -0.07 0.02 -0.04 2.15 2.02 2kkvA19 GLN 76 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 2kkvA19 GLN 76 HG2 -0.03 0.16 0.38 -0.04 2.40 2.87 2kkvA19 GLN 76 HG3 -0.03 0.01 0.08 -0.04 2.39 2.40 2kkvA19 GLN 76 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.88 2kkvA19 GLN 76 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 2kkvA19 GLN 77 H -0.04 0.59 -0.18 -0.55 8.47 8.29 2kkvA19 GLN 77 HA -0.05 -0.00 0.39 -0.75 4.36 3.94 2kkvA19 GLN 77 HB2 -0.03 0.04 0.12 -0.04 2.15 2.24 2kkvA19 GLN 77 HB3 -0.03 0.12 0.08 -0.04 2.02 2.15 2kkvA19 GLN 77 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.31 2kkvA19 GLN 77 HG3 -0.06 -0.02 -0.12 -0.04 2.39 2.15 2kkvA19 GLN 77 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 2kkvA19 GLN 77 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 2kkvA19 ARG 78 H -0.06 0.37 -0.61 -0.55 8.46 7.61 2kkvA19 ARG 78 HA -0.19 0.01 0.37 -0.75 4.34 3.77 2kkvA19 ARG 78 HB2 -0.05 0.35 0.19 -0.04 1.90 2.35 2kkvA19 ARG 78 HB3 -0.03 -0.09 0.02 -0.04 1.80 1.65 2kkvA19 ARG 78 HG2 0.05 -0.09 0.04 -0.04 1.67 1.63 2kkvA19 ARG 78 HG3 0.00 0.40 0.19 -0.04 1.67 2.22 2kkvA19 ARG 78 HD2 0.01 0.01 0.09 -0.04 3.22 3.29 2kkvA19 ARG 78 HD3 0.17 -0.07 0.01 -0.04 3.22 3.29 2kkvA19 VAL 79 H -0.08 0.44 -0.26 -0.55 8.24 7.79 2kkvA19 VAL 79 HA -0.01 0.02 0.36 -0.75 4.13 3.75 2kkvA19 VAL 79 HB -0.04 0.11 0.12 -0.04 2.12 2.27 2kkvA19 VAL 79 HG13 0.03 -0.03 -0.07 -0.04 0.97 0.86 2kkvA19 VAL 79 HG23 -0.07 0.03 0.08 -0.04 0.95 0.95 2kkvA19 THR 80 H -0.08 0.33 -0.19 -0.55 8.28 7.80 2kkvA19 THR 80 HA -0.05 0.04 0.41 -0.75 4.39 4.04 2kkvA19 THR 80 HB -0.07 0.13 0.10 -0.04 4.32 4.43 2kkvA19 THR 80 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 2kkvA19 ALA 81 H -0.19 0.36 -0.40 -0.55 8.40 7.63 2kkvA19 ALA 81 HA -0.19 0.04 0.47 -0.75 4.34 3.91 2kkvA19 ALA 81 HB3 -0.37 0.05 0.09 -0.04 1.41 1.14 2kkvA19 ILE 82 H -0.25 0.38 -0.32 -0.55 8.25 7.50 2kkvA19 ILE 82 HA -0.29 0.06 0.51 -0.75 4.18 3.71 2kkvA19 ILE 82 HB 0.06 0.17 0.14 -0.04 1.89 2.21 2kkvA19 ILE 82 HG12 0.09 -0.06 -0.01 -0.04 1.49 1.47 2kkvA19 ILE 82 HG13 -0.31 0.44 0.10 -0.04 1.21 1.40 2kkvA19 ILE 82 HG23 0.16 -0.04 -0.07 -0.04 0.93 0.94 2kkvA19 ILE 82 HD13 0.46 -0.03 -0.06 -0.04 0.88 1.20 2kkvA19 MET 83 H -0.06 0.40 -0.23 -0.55 8.47 8.03 2kkvA19 MET 83 HA 0.04 -0.04 0.25 -0.75 4.52 4.01 2kkvA19 MET 83 HB2 -0.04 0.23 0.11 -0.04 2.15 2.42 2kkvA19 MET 83 HB3 -0.00 -0.09 -0.01 -0.04 2.03 1.88 2kkvA19 MET 83 HG2 0.01 0.25 0.02 -0.04 2.63 2.86 2kkvA19 MET 83 HG3 0.01 0.32 -0.19 -0.04 2.56 2.65 2kkvA19 MET 83 HE3 0.08 -0.02 -0.19 -0.04 2.10 1.92 2kkvA19 ARG 84 H -0.11 0.33 -0.35 -0.55 8.46 7.78 2kkvA19 ARG 84 HA -0.11 0.03 0.31 -0.75 4.34 3.83 2kkvA19 ARG 84 HB2 -0.31 -0.00 0.02 -0.04 1.90 1.56 2kkvA19 ARG 84 HB3 -0.18 0.03 0.09 -0.04 1.80 1.70 2kkvA19 ARG 84 HG2 -0.26 0.19 0.00 -0.04 1.67 1.57 2kkvA19 ARG 84 HG3 -0.93 -0.04 -0.02 -0.04 1.67 0.64 2kkvA19 ARG 84 HD2 -0.21 -0.03 0.04 -0.04 3.22 2.98 2kkvA19 ARG 84 HD3 -0.25 0.06 0.08 -0.04 3.22 3.06 2kkvA19 TYR 85 H -0.02 0.34 -0.27 -0.55 8.29 7.79 2kkvA19 TYR 85 HA 0.05 0.09 0.52 -0.75 4.56 4.47 2kkvA19 TYR 85 HB2 0.11 0.13 0.12 -0.04 3.06 3.38 2kkvA19 TYR 85 HB3 0.12 -0.03 0.07 -0.04 2.98 3.10 2kkvA19 TYR 85 HD2 -0.00 0.06 0.08 -0.04 7.15 7.25 2kkvA19 TYR 85 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 2kkvA19 ALA 86 H 0.13 0.40 -0.14 -0.55 8.40 8.24 2kkvA19 ALA 86 HA 0.22 0.08 0.55 -0.75 4.34 4.44 2kkvA19 ALA 86 HB3 0.13 0.02 0.10 -0.04 1.41 1.62 2kkvA19 VAL 87 H 0.05 0.85 0.02 -0.55 8.24 8.60 2kkvA19 VAL 87 HA 0.01 -0.16 0.53 -0.75 4.13 3.75 2kkvA19 VAL 87 HB -0.02 0.16 0.08 -0.04 2.12 2.30 2kkvA19 VAL 87 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.93 2kkvA19 VAL 87 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 2kkvA19 GLN 88 H 0.04 0.19 -0.68 -0.55 8.47 7.48 2kkvA19 GLN 88 HA -0.01 0.04 0.40 -0.75 4.36 4.04 2kkvA19 GLN 88 HB2 0.10 0.22 0.13 -0.04 2.15 2.56 2kkvA19 GLN 88 HB3 0.05 -0.05 0.03 -0.04 2.02 2.01 2kkvA19 GLN 88 HG2 0.01 0.27 0.29 -0.04 2.40 2.93 2kkvA19 GLN 88 HG3 0.11 -0.07 0.09 -0.04 2.39 2.48 2kkvA19 GLN 88 HE21 -0.06 -0.06 -0.01 -0.04 6.97 6.80 2kkvA19 GLN 88 HE22 -0.13 0.07 -0.05 -0.04 7.69 7.53 2kkvA19 ASN 89 H 0.01 0.21 -0.22 -0.55 8.53 7.99 2kkvA19 ASN 89 HA -0.11 0.19 0.87 -0.75 4.76 4.95 2kkvA19 ASN 89 HB2 -0.39 -0.00 -0.00 -0.04 2.88 2.45 2kkvA19 ASN 89 HB3 -0.35 -0.01 0.06 -0.04 2.79 2.45 2kkvA19 ASN 89 HD21 0.32 -0.02 -0.01 -0.04 7.03 7.29 2kkvA19 ASN 89 HD22 0.13 -0.02 -0.02 -0.04 7.74 7.78 2kkvA19 ASP 90 H -0.09 0.12 -0.08 -0.55 8.40 7.81 2kkvA19 ASP 90 HA -0.02 -0.19 0.44 -0.75 4.63 4.09 2kkvA19 ASP 90 HB2 -0.06 0.28 -0.04 -0.04 2.71 2.85 2kkvA19 ASP 90 HB3 -0.10 0.18 0.12 -0.04 2.70 2.87 2kkvA19 TYR 91 H 0.15 0.13 0.08 -0.55 8.29 8.11 2kkvA19 TYR 91 HA 0.02 0.27 0.86 -0.75 4.56 4.96 2kkvA19 TYR 91 HB2 0.04 0.01 0.06 -0.04 3.06 3.13 2kkvA19 TYR 91 HB3 0.04 0.16 0.22 -0.04 2.98 3.35 2kkvA19 TYR 91 HD2 0.03 0.02 0.04 -0.04 7.15 7.21 2kkvA19 TYR 91 HE2 0.03 -0.00 -0.00 -0.04 6.85 6.83 2kkvA19 ILE 92 H 0.10 -0.11 -0.00 -0.55 8.25 7.68 2kkvA19 ILE 92 HA 0.09 0.28 0.65 -0.75 4.18 4.45 2kkvA19 ILE 92 HB 0.06 0.07 0.01 -0.04 1.89 1.99 2kkvA19 ILE 92 HG12 0.05 -0.25 0.10 -0.04 1.49 1.35 2kkvA19 ILE 92 HG13 0.05 0.05 0.07 -0.04 1.21 1.35 2kkvA19 ILE 92 HG23 0.11 -0.04 -0.04 -0.04 0.93 0.93 2kkvA19 ILE 92 HD13 0.10 -0.01 0.03 -0.04 0.88 0.96 2kkvA19 ASP 93 H 0.03 -0.04 -0.03 -0.55 8.40 7.81 2kkvA19 ASP 93 HA 0.00 0.05 0.24 -0.75 4.63 4.17 2kkvA19 ASP 93 HB2 0.01 0.04 -0.32 -0.04 2.71 2.41 2kkvA19 ASP 93 HB3 0.02 0.19 -0.00 -0.04 2.70 2.87 2kkvA19 SER 94 H 0.02 -0.29 -0.25 -0.55 8.46 7.39 2kkvA19 SER 94 HA 0.01 0.19 0.63 -0.75 4.49 4.57 2kkvA19 SER 94 HB2 0.03 -0.04 -0.21 -0.04 3.95 3.69 2kkvA19 SER 94 HB3 0.02 -0.05 -0.03 -0.04 3.93 3.84 2kkvA19 ASN 95 H 0.02 -0.25 0.04 -0.55 8.53 7.79 2kkvA19 ASN 95 HA 0.02 -0.01 0.35 -0.75 4.76 4.37 2kkvA19 ASN 95 HB2 -0.00 -0.04 -0.01 -0.04 2.88 2.78 2kkvA19 ASN 95 HB3 -0.00 0.14 0.23 -0.04 2.79 3.12 2kkvA19 ASN 95 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.93 2kkvA19 ASN 95 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.70 2kkvA19 PRO 96 HA 0.02 0.09 0.41 -0.51 4.44 4.45 2kkvA19 PRO 96 HB2 0.04 0.10 -0.09 -0.04 2.28 2.29 2kkvA19 PRO 96 HB3 0.04 -0.01 -0.15 -0.04 2.02 1.86 2kkvA19 PRO 96 HG2 0.07 0.07 -0.15 -0.04 2.03 1.98 2kkvA19 PRO 96 HG3 0.05 0.10 -0.17 -0.04 2.03 1.97 2kkvA19 PRO 96 HD2 0.05 0.12 0.05 -0.04 3.68 3.85 2kkvA19 PRO 96 HD3 0.04 -0.10 0.07 -0.04 3.65 3.61 2kkvA19 ALA 97 H 0.01 0.14 0.02 -0.55 8.40 8.03 2kkvA19 ALA 97 HA -0.01 -0.01 0.16 -0.75 4.34 3.73 2kkvA19 ALA 97 HB3 -0.01 0.07 -0.11 -0.04 1.41 1.32 2kkvA19 SER 98 H -0.01 -0.00 -0.94 -0.55 8.46 6.96 2kkvA19 SER 98 HA -0.02 0.15 0.62 -0.75 4.49 4.49 2kkvA19 SER 98 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.90 2kkvA19 SER 98 HB3 -0.01 0.13 0.05 -0.04 3.93 4.05 2kkvA19 ASP 99 H -0.01 0.11 -0.01 -0.55 8.40 7.94 2kkvA19 ASP 99 HA -0.02 0.20 0.71 -0.75 4.63 4.77 2kkvA19 ASP 99 HB2 -0.01 0.05 0.11 -0.04 2.71 2.82 2kkvA19 ASP 99 HB3 -0.02 -0.09 0.23 -0.04 2.70 2.78 2kkvA19 MET 100 H -0.02 0.53 -0.13 -0.55 8.47 8.30 2kkvA19 MET 100 HA -0.03 0.05 0.57 -0.75 4.52 4.36 2kkvA19 MET 100 HB2 -0.02 -0.13 -0.40 -0.04 2.15 1.56 2kkvA19 MET 100 HB3 -0.02 0.19 -0.15 -0.04 2.03 2.01 2kkvA19 MET 100 HG2 -0.03 -0.05 0.06 -0.04 2.63 2.58 2kkvA19 MET 100 HG3 -0.02 -0.04 -0.07 -0.04 2.56 2.39 2kkvA19 MET 100 HE3 -0.04 -0.02 -0.03 -0.04 2.10 1.97 2kkvA19 ALA 101 H -0.02 0.34 0.13 -0.55 8.40 8.29 2kkvA19 ALA 101 HA -0.02 0.17 0.88 -0.75 4.34 4.61 2kkvA19 ALA 101 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 2kkvA19 GLY 102 H -0.01 0.16 0.08 -0.55 8.43 8.12 2kkvA19 GLY 102 HA2 -0.01 0.15 0.47 -0.51 4.01 4.11 2kkvA19 GLY 102 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 2kkvA19 ALA 103 H -0.01 0.21 0.07 -0.55 8.40 8.13 2kkvA19 ALA 103 HA -0.00 0.09 0.74 -0.75 4.34 4.42 2kkvA19 ALA 103 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 2kkvA19 LEU 104 H 0.00 0.23 0.15 -0.55 8.37 8.20 2kkvA19 LEU 104 HA -0.00 0.14 0.52 -0.75 4.35 4.26 2kkvA19 LEU 104 HB2 0.01 -0.09 0.20 -0.04 1.64 1.72 2kkvA19 LEU 104 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 2kkvA19 LEU 104 HG -0.00 0.03 -0.02 -0.04 1.64 1.61 2kkvA19 LEU 104 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2kkvA19 LEU 104 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2kkvA19 SER 105 H 0.01 0.07 0.03 -0.55 8.46 8.03 2kkvA19 SER 105 HA 0.00 0.26 0.75 -0.75 4.49 4.75 2kkvA19 SER 105 HB2 0.01 0.04 -0.18 -0.04 3.95 3.77 2kkvA19 SER 105 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2kkvA19 THR 106 H 0.00 0.13 -0.20 -0.55 8.28 7.67 2kkvA19 THR 106 HA 0.01 0.12 0.56 -0.75 4.39 4.33 2kkvA19 THR 106 HB 0.01 0.05 0.07 -0.04 4.32 4.41 2kkvA19 THR 106 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 2kkvA19 THR 107 H 0.01 0.43 0.30 -0.55 8.28 8.47 2kkvA19 THR 107 HA 0.01 0.11 0.62 -0.75 4.39 4.38 2kkvA19 THR 107 HB 0.01 0.00 -0.09 -0.04 4.32 4.19 2kkvA19 THR 107 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 2kkvA19 LYS 108 H 0.01 0.28 0.20 -0.55 8.42 8.37 2kkvA19 LYS 108 HA 0.02 0.16 0.64 -0.75 4.32 4.39 2kkvA19 LYS 108 HB2 0.02 -0.15 0.18 -0.04 1.87 1.89 2kkvA19 LYS 108 HB3 0.02 0.10 -0.16 -0.04 1.79 1.71 2kkvA19 LYS 108 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 2kkvA19 LYS 108 HG3 0.02 0.04 -0.26 -0.04 1.46 1.22 2kkvA19 LYS 108 HD2 0.02 -0.06 0.01 -0.04 1.69 1.63 2kkvA19 LYS 108 HD3 0.02 0.03 -0.05 -0.04 1.68 1.65 2kkvA19 LYS 108 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 2kkvA19 LYS 108 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 2kkvA19 ALA 109 H 0.03 0.08 0.15 -0.55 8.40 8.11 2kkvA19 ALA 109 HA 0.03 0.16 0.46 -0.75 4.34 4.22 2kkvA19 ALA 109 HB3 0.02 0.04 0.00 -0.04 1.41 1.43 2kkvA19 ARG 110 H 0.04 -0.00 0.12 -0.55 8.46 8.07 2kkvA19 ARG 110 HA 0.07 0.01 0.36 -0.75 4.34 4.03 2kkvA19 ARG 110 HB2 0.04 -0.04 0.16 -0.04 1.90 2.02 2kkvA19 ARG 110 HB3 0.06 0.05 -0.02 -0.04 1.80 1.85 2kkvA19 ARG 110 HG2 0.03 -0.04 0.07 -0.04 1.67 1.69 2kkvA19 ARG 110 HG3 0.03 0.03 0.03 -0.04 1.67 1.72 2kkvA19 ARG 110 HD2 0.05 0.03 -0.05 -0.04 3.22 3.21 2kkvA19 ARG 110 HD3 0.05 -0.04 0.02 -0.04 3.22 3.22 2kkvA19 HIS 111 H 0.14 0.14 0.10 -0.55 8.41 8.25 2kkvA19 HIS 111 HA 0.05 0.10 0.70 -0.75 4.63 4.72 2kkvA19 HIS 111 HB2 0.03 0.12 -0.15 -0.04 3.26 3.23 2kkvA19 HIS 111 HB3 0.05 -0.01 0.18 -0.04 3.20 3.37 2kkvA19 HIS 111 HD2 0.01 0.03 0.01 -0.04 6.97 6.98 2kkvA19 HIS 111 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 2kkvA19 TYR 112 H -0.00 0.21 -0.10 -0.55 8.29 7.85 2kkvA19 TYR 112 HA -0.22 0.09 0.39 -0.75 4.56 4.07 2kkvA19 TYR 112 HB2 -0.04 0.09 -0.10 -0.04 3.06 2.97 2kkvA19 TYR 112 HB3 -0.03 -0.01 0.05 -0.04 2.98 2.95 2kkvA19 TYR 112 HD2 -0.02 0.06 -0.13 -0.04 7.15 7.02 2kkvA19 TYR 112 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 2kkvA19 PRO 113 HA -0.07 0.15 0.58 -0.51 4.44 4.59 2kkvA19 PRO 113 HB2 -0.16 -0.16 0.19 -0.04 2.28 2.12 2kkvA19 PRO 113 HB3 -0.10 0.09 0.09 -0.04 2.02 2.06 2kkvA19 PRO 113 HG2 -0.22 0.05 0.09 -0.04 2.03 1.91 2kkvA19 PRO 113 HG3 -0.24 0.08 0.03 -0.04 2.03 1.86 2kkvA19 PRO 113 HD2 -0.53 0.05 0.11 -0.04 3.68 3.27 2kkvA19 PRO 113 HD3 -0.55 0.17 0.01 -0.04 3.65 3.23 2kkvA19 LEU 114 H -0.27 -0.06 0.13 -0.55 8.37 7.62 2kkvA19 LEU 114 HA -0.00 0.23 0.74 -0.75 4.35 4.57 2kkvA19 LEU 114 HB2 -0.01 0.05 -0.19 -0.04 1.64 1.45 2kkvA19 LEU 114 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 2kkvA19 LEU 114 HG 0.08 0.08 -0.16 -0.04 1.64 1.60 2kkvA19 LEU 114 HD13 0.09 -0.00 0.08 -0.04 0.93 1.06 2kkvA19 LEU 114 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 2kkvA19 GLU 115 H -0.19 -0.03 0.09 -0.55 8.60 7.93 2kkvA19 GLU 115 HA -0.13 0.02 0.39 -0.75 4.29 3.82 2kkvA19 GLU 115 HB2 -0.48 -0.04 -0.12 -0.04 2.09 1.41 2kkvA19 GLU 115 HB3 -0.05 0.18 0.21 -0.04 1.99 2.29 2kkvA19 GLU 115 HG2 0.06 0.02 -0.01 -0.04 2.34 2.36 2kkvA19 GLU 115 HG3 0.05 0.01 -0.17 -0.04 2.34 2.19 2kkvA19 HIS 116 H 0.14 0.60 0.27 -0.55 8.41 8.87 2kkvA19 HIS 116 HA 0.06 0.01 0.41 -0.75 4.63 4.36 2kkvA19 HIS 116 HB2 0.06 -0.00 0.12 -0.04 3.26 3.40 2kkvA19 HIS 116 HB3 0.07 0.05 0.17 -0.04 3.20 3.44 2kkvA19 HIS 116 HD2 0.01 0.00 -0.04 -0.04 6.97 6.90 2kkvA19 HIS 116 HE1 0.08 -0.00 -0.07 -0.04 7.75 7.71 2kkvA19 HIS 117 H -0.09 0.21 0.19 -0.55 8.41 8.18 2kkvA19 HIS 117 HA -0.12 0.15 0.88 -0.75 4.63 4.80 2kkvA19 HIS 117 HB2 -0.05 0.01 -0.12 -0.04 3.26 3.05 2kkvA19 HIS 117 HB3 -0.06 0.01 0.16 -0.04 3.20 3.27 2kkvA19 HIS 117 HD2 -0.03 0.02 -0.05 -0.04 6.97 6.87 2kkvA19 HIS 117 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.59 2kkvA19 HIS 118 H -0.26 0.29 0.06 -0.55 8.41 7.96 2kkvA19 HIS 118 HA -0.28 0.15 0.81 -0.75 4.63 4.56 2kkvA19 HIS 118 HB2 -0.33 0.01 -0.22 -0.04 3.26 2.68 2kkvA19 HIS 118 HB3 -0.09 -0.01 -0.03 -0.04 3.20 3.03 2kkvA19 HIS 118 HD2 0.07 -0.04 -0.21 -0.04 6.97 6.75 2kkvA19 HIS 118 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 2kkvA19 HIS 119 H -0.51 0.19 0.11 -0.55 8.41 7.66 2kkvA19 HIS 119 HA -0.26 0.17 0.98 -0.75 4.63 4.76 2kkvA19 HIS 119 HB2 -0.26 -0.00 -0.04 -0.04 3.26 2.92 2kkvA19 HIS 119 HB3 -0.24 -0.03 0.12 -0.04 3.20 3.01 2kkvA19 HIS 119 HD2 -0.09 -0.07 -0.13 -0.04 6.97 6.63 2kkvA19 HIS 119 HE1 -0.11 -0.02 0.02 -0.04 7.75 7.59 2kkvA19 HIS 120 H -0.53 0.19 0.16 -0.55 8.41 7.67 2kkvA19 HIS 120 HA -0.23 0.20 0.88 -0.75 4.63 4.73 2kkvA19 HIS 120 HB2 -0.06 -0.07 0.11 -0.04 3.26 3.20 2kkvA19 HIS 120 HB3 -0.04 0.03 -0.01 -0.04 3.20 3.14 2kkvA19 HIS 120 HD2 -0.01 0.04 0.00 -0.04 6.97 6.96 2kkvA19 HIS 120 HE1 -0.07 0.03 -0.05 -0.04 7.75 7.62 2kkvA19 HIS 121 H 0.11 0.13 0.05 -0.55 8.41 8.15 2kkvA19 HIS 121 HA -0.15 0.17 0.39 -0.75 4.63 4.28 2kkvA19 HIS 121 HB2 -0.02 0.02 0.06 -0.04 3.26 3.28 2kkvA19 HIS 121 HB3 0.02 0.00 0.09 -0.04 3.20 3.27 2kkvA19 HIS 121 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 2kkvA19 HIS 121 HE1 0.01 0.00 0.01 -0.04 7.75 7.73