============================================================================= 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 -15.302 6.695 2.539 -99.200 -91.000 PHE 9 1.000 -3.652 1.917 -1.397 -99.200 -91.000 TRP 16 1.040 -6.348 -6.475 -4.496 -99.200 -91.000 TRP6 16 1.020 -4.468 -7.488 -3.500 -99.200 -91.000 HIS 17 0.900 -5.069 -11.155 1.152 -99.200 -91.000 TRP 23 1.040 -12.069 -18.140 2.754 -99.200 -91.000 TRP6 23 1.020 -12.408 -17.596 0.485 -99.200 -91.000 HIS 27 0.900 -4.795 -14.853 11.030 -99.200 -91.000 TYR 34 0.840 4.000 -4.623 9.386 -99.200 -91.000 TYR 38 0.840 5.960 -0.725 11.014 -99.200 -91.000 PHE 40 1.000 -1.293 3.375 3.297 -99.200 -91.000 HIS 42 0.900 3.862 13.899 5.064 -99.200 -91.000 HIS 55 0.900 5.857 12.524 -3.489 -99.200 -91.000 HIS 69 0.900 18.847 -3.754 1.675 -99.200 -91.000 TYR 85 0.840 -6.260 -6.579 -8.554 -99.200 -91.000 TYR 91 0.840 -12.875 2.168 -9.138 -99.200 -91.000 HIS 111 0.900 32.046 -7.834 -23.301 -99.200 -91.000 TYR 112 0.840 27.589 -17.347 -24.479 -99.200 -91.000 HIS 116 0.900 25.873 -24.281 -31.860 -99.200 -91.000 HIS 117 0.900 30.498 -20.988 -37.545 -99.200 -91.000 HIS 118 0.900 28.758 -26.723 -36.843 -99.200 -91.000 HIS 119 0.900 24.262 -22.250 -42.571 -99.200 -91.000 HIS 120 0.900 23.022 -30.291 -41.750 -99.200 -91.000 HIS 121 0.900 16.655 -30.713 -44.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkvA18 MET 1 HA -0.01 -0.15 0.24 -0.75 4.52 3.85 2kkvA18 MET 1 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 2kkvA18 MET 1 HB3 -0.01 -0.03 -0.04 -0.04 2.03 1.92 2kkvA18 MET 1 HG2 -0.01 -0.03 0.04 -0.04 2.63 2.59 2kkvA18 MET 1 HG3 -0.01 0.01 0.04 -0.04 2.56 2.56 2kkvA18 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2kkvA18 GLU 2 H -0.01 0.03 0.13 -0.55 8.60 8.21 2kkvA18 GLU 2 HA -0.01 0.18 0.75 -0.75 4.29 4.46 2kkvA18 GLU 2 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 2kkvA18 GLU 2 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 2kkvA18 GLU 2 HG2 -0.01 0.16 -0.08 -0.04 2.34 2.37 2kkvA18 GLU 2 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 2kkvA18 ASN 3 H -0.01 -0.11 0.05 -0.55 8.53 7.92 2kkvA18 ASN 3 HA -0.01 -0.03 0.30 -0.75 4.76 4.27 2kkvA18 ASN 3 HB2 -0.00 0.28 -0.09 -0.04 2.88 3.02 2kkvA18 ASN 3 HB3 -0.01 -0.04 0.23 -0.04 2.79 2.93 2kkvA18 ASN 3 HD21 -0.01 -0.03 0.06 -0.04 7.03 7.01 2kkvA18 ASN 3 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 2kkvA18 SER 4 H -0.01 0.18 0.19 -0.55 8.46 8.27 2kkvA18 SER 4 HA -0.01 0.21 0.63 -0.75 4.49 4.56 2kkvA18 SER 4 HB2 -0.03 -0.03 -0.05 -0.04 3.95 3.80 2kkvA18 SER 4 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.94 2kkvA18 GLY 5 H -0.02 0.22 0.16 -0.55 8.43 8.24 2kkvA18 GLY 5 HA2 0.01 0.18 0.88 -0.51 4.01 4.57 2kkvA18 GLY 5 HA3 0.04 0.06 0.27 -0.51 4.01 3.87 2kkvA18 ALA 6 H 0.01 0.33 0.16 -0.55 8.40 8.35 2kkvA18 ALA 6 HA -0.28 0.09 0.70 -0.75 4.34 4.10 2kkvA18 ALA 6 HB3 -0.10 0.01 -0.03 -0.04 1.41 1.26 2kkvA18 TYR 7 H -0.47 0.07 0.16 -0.55 8.29 7.50 2kkvA18 TYR 7 HA -0.06 0.20 0.63 -0.75 4.56 4.57 2kkvA18 TYR 7 HB2 -0.04 0.01 0.19 -0.04 3.06 3.18 2kkvA18 TYR 7 HB3 -0.04 0.13 -0.08 -0.04 2.98 2.96 2kkvA18 TYR 7 HD2 -0.02 -0.00 -0.21 -0.04 7.15 6.87 2kkvA18 TYR 7 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 2kkvA18 THR 8 H -0.14 -0.02 0.15 -0.55 8.28 7.73 2kkvA18 THR 8 HA 0.04 0.29 0.70 -0.75 4.39 4.67 2kkvA18 THR 8 HB -0.07 -0.04 0.22 -0.04 4.32 4.39 2kkvA18 THR 8 HG23 -0.18 0.05 0.03 -0.04 1.22 1.08 2kkvA18 PHE 9 H 0.09 0.30 0.18 -0.55 8.34 8.36 2kkvA18 PHE 9 HA 0.01 0.14 0.48 -0.75 4.62 4.49 2kkvA18 PHE 9 HB2 -0.02 0.12 0.08 -0.04 3.15 3.29 2kkvA18 PHE 9 HB3 -0.20 0.01 0.07 -0.04 3.06 2.90 2kkvA18 PHE 9 HD2 0.13 -0.00 -0.15 -0.04 7.28 7.21 2kkvA18 PHE 9 HE2 0.23 0.02 -0.07 -0.04 7.38 7.52 2kkvA18 PHE 9 HZ 0.19 0.01 -0.03 -0.04 7.32 7.46 2kkvA18 GLU 10 H 0.00 0.11 -0.17 -0.55 8.60 8.00 2kkvA18 GLU 10 HA -0.00 0.12 0.35 -0.75 4.29 4.00 2kkvA18 GLU 10 HB2 -0.07 0.02 0.09 -0.04 2.09 2.09 2kkvA18 GLU 10 HB3 -0.08 0.03 -0.06 -0.04 1.99 1.84 2kkvA18 GLU 10 HG2 0.02 0.03 0.00 -0.04 2.34 2.36 2kkvA18 GLU 10 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.30 2kkvA18 THR 11 H -0.09 0.06 -0.47 -0.55 8.28 7.24 2kkvA18 THR 11 HA -0.11 0.05 0.22 -0.75 4.39 3.80 2kkvA18 THR 11 HB -0.07 0.27 -0.07 -0.04 4.32 4.41 2kkvA18 THR 11 HG23 -0.06 0.06 -0.17 -0.04 1.22 1.02 2kkvA18 ILE 12 H -0.15 0.27 -0.45 -0.55 8.25 7.38 2kkvA18 ILE 12 HA -0.04 0.09 0.39 -0.75 4.18 3.87 2kkvA18 ILE 12 HB -0.32 0.13 0.12 -0.04 1.89 1.78 2kkvA18 ILE 12 HG12 -0.12 0.06 0.03 -0.04 1.49 1.41 2kkvA18 ILE 12 HG13 -0.11 -0.00 -0.00 -0.04 1.21 1.06 2kkvA18 ILE 12 HG23 0.10 0.00 -0.11 -0.04 0.93 0.89 2kkvA18 ILE 12 HD13 -0.12 0.00 -0.08 -0.04 0.88 0.64 2kkvA18 ALA 13 H -0.24 0.35 -0.12 -0.55 8.40 7.85 2kkvA18 ALA 13 HA -0.44 0.06 0.42 -0.75 4.34 3.62 2kkvA18 ALA 13 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 2kkvA18 ARG 14 H -0.27 0.55 -0.28 -0.55 8.46 7.91 2kkvA18 ARG 14 HA -0.27 -0.03 0.35 -0.75 4.34 3.64 2kkvA18 ARG 14 HB2 -0.15 0.10 -0.02 -0.04 1.90 1.79 2kkvA18 ARG 14 HB3 -0.14 0.16 0.01 -0.04 1.80 1.78 2kkvA18 ARG 14 HG2 -0.09 -0.01 -0.08 -0.04 1.67 1.44 2kkvA18 ARG 14 HG3 -0.10 -0.02 -0.06 -0.04 1.67 1.46 2kkvA18 ARG 14 HD2 -0.10 -0.03 -0.04 -0.04 3.22 3.01 2kkvA18 ARG 14 HD3 -0.10 -0.01 -0.10 -0.04 3.22 2.97 2kkvA18 GLU 15 H -0.24 0.38 -0.39 -0.55 8.60 7.80 2kkvA18 GLU 15 HA -0.07 0.02 0.27 -0.75 4.29 3.75 2kkvA18 GLU 15 HB2 -0.03 0.04 0.12 -0.04 2.09 2.19 2kkvA18 GLU 15 HB3 -0.02 0.20 0.20 -0.04 1.99 2.33 2kkvA18 GLU 15 HG2 0.11 0.01 -0.02 -0.04 2.34 2.40 2kkvA18 GLU 15 HG3 0.08 -0.00 -0.28 -0.04 2.34 2.09 2kkvA18 TRP 16 H -0.51 0.29 -0.11 -0.55 7.97 7.09 2kkvA18 TRP 16 HA -0.10 0.13 0.25 -0.75 4.62 4.15 2kkvA18 TRP 16 HB2 -0.42 0.00 -0.02 -0.04 3.23 2.76 2kkvA18 TRP 16 HB3 -0.71 0.03 0.04 -0.04 3.23 2.54 2kkvA18 TRP 16 HD1 -0.50 0.07 0.07 -0.04 7.22 6.82 2kkvA18 TRP 16 HE1 -0.16 -0.07 -0.10 -0.04 10.20 9.82 2kkvA18 TRP 16 HE3 -0.03 -0.02 -0.37 -0.04 7.59 7.12 2kkvA18 TRP 16 HZ2 0.00 -0.05 -0.01 -0.04 7.44 7.35 2kkvA18 TRP 16 HZ3 0.13 -0.03 -0.04 -0.04 7.13 7.14 2kkvA18 TRP 16 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.15 2kkvA18 HIS 17 H -0.95 0.39 -0.19 -0.55 8.41 7.12 2kkvA18 HIS 17 HA 0.01 0.04 0.44 -0.75 4.63 4.37 2kkvA18 HIS 17 HB2 -1.11 0.02 0.09 -0.04 3.26 2.22 2kkvA18 HIS 17 HB3 -0.54 0.07 0.06 -0.04 3.20 2.75 2kkvA18 HIS 17 HD2 -0.09 -0.06 -0.19 -0.04 6.97 6.58 2kkvA18 HIS 17 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2kkvA18 GLU 18 H -0.11 0.47 -0.31 -0.55 8.60 8.10 2kkvA18 GLU 18 HA 0.05 -0.06 0.39 -0.75 4.29 3.92 2kkvA18 GLU 18 HB2 -0.03 0.24 0.14 -0.04 2.09 2.40 2kkvA18 GLU 18 HB3 0.00 0.09 -0.02 -0.04 1.99 2.02 2kkvA18 GLU 18 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2kkvA18 GLU 18 HG3 0.07 -0.02 0.14 -0.04 2.34 2.49 2kkvA18 SER 19 H 0.05 0.20 -0.60 -0.55 8.46 7.57 2kkvA18 SER 19 HA 0.34 0.15 0.82 -0.75 4.49 5.05 2kkvA18 SER 19 HB2 0.14 -0.05 0.16 -0.04 3.95 4.16 2kkvA18 SER 19 HB3 0.10 -0.03 0.01 -0.04 3.93 3.97 2kkvA18 ASN 20 H 0.01 0.18 -0.58 -0.55 8.53 7.60 2kkvA18 ASN 20 HA 0.05 0.15 0.58 -0.75 4.76 4.79 2kkvA18 ASN 20 HB2 0.13 0.22 0.18 -0.04 2.88 3.38 2kkvA18 ASN 20 HB3 -0.14 0.04 0.17 -0.04 2.79 2.81 2kkvA18 ASN 20 HD21 0.23 0.11 -0.03 -0.04 7.03 7.31 2kkvA18 ASN 20 HD22 0.15 -0.04 0.01 -0.04 7.74 7.82 2kkvA18 LYS 21 H -0.06 0.08 0.11 -0.55 8.42 7.99 2kkvA18 LYS 21 HA -0.14 0.05 0.28 -0.75 4.32 3.76 2kkvA18 LYS 21 HB2 -0.05 -0.02 0.16 -0.04 1.87 1.92 2kkvA18 LYS 21 HB3 -0.12 -0.03 0.11 -0.04 1.79 1.71 2kkvA18 LYS 21 HG2 -0.08 0.01 0.05 -0.04 1.46 1.40 2kkvA18 LYS 21 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.36 2kkvA18 LYS 21 HD2 -0.11 -0.02 -0.13 -0.04 1.69 1.38 2kkvA18 LYS 21 HD3 -0.19 0.06 -0.29 -0.04 1.68 1.22 2kkvA18 LYS 21 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2kkvA18 LYS 21 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 2kkvA18 ARG 22 H -0.28 0.13 -0.11 -0.55 8.46 7.64 2kkvA18 ARG 22 HA -0.97 0.18 0.75 -0.75 4.34 3.55 2kkvA18 ARG 22 HB2 -0.33 0.01 0.04 -0.04 1.90 1.57 2kkvA18 ARG 22 HB3 -0.33 0.08 -0.13 -0.04 1.80 1.38 2kkvA18 ARG 22 HG2 -0.12 -0.00 -0.08 -0.04 1.67 1.42 2kkvA18 ARG 22 HG3 -0.15 -0.10 -0.02 -0.04 1.67 1.36 2kkvA18 ARG 22 HD2 -0.06 0.03 -0.35 -0.04 3.22 2.80 2kkvA18 ARG 22 HD3 -0.06 0.03 -0.10 -0.04 3.22 3.05 2kkvA18 TRP 23 H -1.33 0.14 0.12 -0.55 7.97 6.35 2kkvA18 TRP 23 HA -0.07 0.11 0.43 -0.75 4.62 4.34 2kkvA18 TRP 23 HB2 -0.01 -0.05 0.05 -0.04 3.23 3.18 2kkvA18 TRP 23 HB3 -0.03 -0.02 0.14 -0.04 3.23 3.29 2kkvA18 TRP 23 HD1 -0.01 -0.04 0.06 -0.04 7.22 7.19 2kkvA18 TRP 23 HE1 -0.01 0.00 0.05 -0.04 10.20 10.20 2kkvA18 TRP 23 HE3 -0.06 0.11 0.00 -0.04 7.59 7.61 2kkvA18 TRP 23 HZ2 -0.01 -0.03 0.02 -0.04 7.44 7.39 2kkvA18 TRP 23 HZ3 -0.03 0.08 0.00 -0.04 7.13 7.14 2kkvA18 TRP 23 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2kkvA18 SER 24 H 0.19 0.17 0.20 -0.55 8.46 8.47 2kkvA18 SER 24 HA 0.18 0.21 0.84 -0.75 4.49 4.97 2kkvA18 SER 24 HB2 0.32 0.02 -0.01 -0.04 3.95 4.24 2kkvA18 SER 24 HB3 0.22 -0.09 0.11 -0.04 3.93 4.13 2kkvA18 GLU 25 H 0.13 0.16 0.05 -0.55 8.60 8.40 2kkvA18 GLU 25 HA 0.03 0.09 0.25 -0.75 4.29 3.91 2kkvA18 GLU 25 HB2 -0.01 0.07 0.03 -0.04 2.09 2.13 2kkvA18 GLU 25 HB3 0.01 0.06 0.13 -0.04 1.99 2.15 2kkvA18 GLU 25 HG2 0.06 -0.01 0.04 -0.04 2.34 2.38 2kkvA18 GLU 25 HG3 -0.00 -0.05 -0.02 -0.04 2.34 2.22 2kkvA18 ASP 26 H -0.01 0.08 -0.30 -0.55 8.40 7.62 2kkvA18 ASP 26 HA -0.06 0.14 0.47 -0.75 4.63 4.43 2kkvA18 ASP 26 HB2 -0.10 0.04 0.06 -0.04 2.71 2.66 2kkvA18 ASP 26 HB3 -0.28 -0.03 0.08 -0.04 2.70 2.43 2kkvA18 HIS 27 H -0.07 0.12 -0.06 -0.55 8.41 7.86 2kkvA18 HIS 27 HA 0.01 0.09 0.39 -0.75 4.63 4.36 2kkvA18 HIS 27 HB2 0.03 0.06 0.12 -0.04 3.26 3.43 2kkvA18 HIS 27 HB3 0.01 -0.00 0.05 -0.04 3.20 3.22 2kkvA18 HIS 27 HD2 0.01 0.00 0.00 -0.04 6.97 6.94 2kkvA18 HIS 27 HE1 0.02 0.04 -0.00 -0.04 7.75 7.76 2kkvA18 ARG 28 H 0.08 0.66 -0.26 -0.55 8.46 8.39 2kkvA18 ARG 28 HA 0.02 -0.00 0.34 -0.75 4.34 3.94 2kkvA18 ARG 28 HB2 0.05 0.04 -0.13 -0.04 1.90 1.82 2kkvA18 ARG 28 HB3 0.01 0.17 -0.04 -0.04 1.80 1.91 2kkvA18 ARG 28 HG2 -0.03 0.02 -0.10 -0.04 1.67 1.52 2kkvA18 ARG 28 HG3 -0.03 -0.05 -0.17 -0.04 1.67 1.38 2kkvA18 ARG 28 HD2 -0.08 -0.08 0.03 -0.04 3.22 3.05 2kkvA18 ARG 28 HD3 -0.12 0.03 -0.07 -0.04 3.22 3.02 2kkvA18 SER 29 H 0.02 0.41 -0.41 -0.55 8.46 7.93 2kkvA18 SER 29 HA 0.01 0.02 0.39 -0.75 4.49 4.15 2kkvA18 SER 29 HB2 0.01 0.11 0.11 -0.04 3.95 4.13 2kkvA18 SER 29 HB3 0.00 -0.03 0.07 -0.04 3.93 3.94 2kkvA18 ARG 30 H 0.05 0.36 -0.28 -0.55 8.46 8.04 2kkvA18 ARG 30 HA 0.06 0.08 0.50 -0.75 4.34 4.23 2kkvA18 ARG 30 HB2 0.07 0.12 0.15 -0.04 1.90 2.19 2kkvA18 ARG 30 HB3 0.06 -0.02 0.06 -0.04 1.80 1.86 2kkvA18 ARG 30 HG2 0.08 0.03 0.11 -0.04 1.67 1.85 2kkvA18 ARG 30 HG3 0.10 -0.00 0.05 -0.04 1.67 1.77 2kkvA18 ARG 30 HD2 0.05 0.01 0.01 -0.04 3.22 3.25 2kkvA18 ARG 30 HD3 0.04 -0.04 -0.13 -0.04 3.22 3.05 2kkvA18 VAL 31 H 0.05 0.43 -0.04 -0.55 8.24 8.13 2kkvA18 VAL 31 HA 0.06 0.04 0.45 -0.75 4.13 3.93 2kkvA18 VAL 31 HB -0.00 0.09 0.11 -0.04 2.12 2.27 2kkvA18 VAL 31 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 2kkvA18 VAL 31 HG23 -0.03 0.06 -0.02 -0.04 0.95 0.92 2kkvA18 LEU 32 H 0.05 0.73 -0.17 -0.55 8.37 8.43 2kkvA18 LEU 32 HA 0.07 -0.02 0.37 -0.75 4.35 4.02 2kkvA18 LEU 32 HB2 0.01 0.09 0.08 -0.04 1.64 1.77 2kkvA18 LEU 32 HB3 0.02 0.17 0.15 -0.04 1.64 1.94 2kkvA18 LEU 32 HG 0.00 -0.09 0.01 -0.04 1.64 1.52 2kkvA18 LEU 32 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2kkvA18 LEU 32 HD23 -0.00 0.01 -0.24 -0.04 0.89 0.61 2kkvA18 ARG 33 H 0.07 0.44 -0.23 -0.55 8.46 8.20 2kkvA18 ARG 33 HA 0.05 0.03 0.39 -0.75 4.34 4.05 2kkvA18 ARG 33 HB2 0.05 0.07 0.16 -0.04 1.90 2.14 2kkvA18 ARG 33 HB3 0.10 0.12 0.12 -0.04 1.80 2.10 2kkvA18 ARG 33 HG2 0.04 -0.01 -0.08 -0.04 1.67 1.58 2kkvA18 ARG 33 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 2kkvA18 ARG 33 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 2kkvA18 ARG 33 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 2kkvA18 TYR 34 H 0.23 0.40 -0.30 -0.55 8.29 8.07 2kkvA18 TYR 34 HA 0.21 0.03 0.41 -0.75 4.56 4.46 2kkvA18 TYR 34 HB2 0.09 0.06 0.13 -0.04 3.06 3.30 2kkvA18 TYR 34 HB3 0.08 0.12 0.22 -0.04 2.98 3.35 2kkvA18 TYR 34 HD2 0.10 0.02 -0.08 -0.04 7.15 7.14 2kkvA18 TYR 34 HE2 -0.14 -0.00 -0.03 -0.04 6.85 6.64 2kkvA18 LEU 35 H 0.26 0.72 -0.04 -0.55 8.37 8.76 2kkvA18 LEU 35 HA 0.17 0.01 0.36 -0.75 4.35 4.14 2kkvA18 LEU 35 HB2 0.28 -0.05 0.02 -0.04 1.64 1.85 2kkvA18 LEU 35 HB3 0.24 -0.00 0.07 -0.04 1.64 1.91 2kkvA18 LEU 35 HG 0.18 0.21 0.25 -0.04 1.64 2.24 2kkvA18 LEU 35 HD13 0.32 -0.01 -0.12 -0.04 0.93 1.07 2kkvA18 LEU 35 HD23 0.13 -0.03 -0.13 -0.04 0.89 0.83 2kkvA18 GLU 36 H 0.17 0.62 -0.11 -0.55 8.60 8.74 2kkvA18 GLU 36 HA 0.50 0.00 0.42 -0.75 4.29 4.46 2kkvA18 GLU 36 HB2 0.05 0.10 0.10 -0.04 2.09 2.30 2kkvA18 GLU 36 HB3 0.03 0.02 0.04 -0.04 1.99 2.03 2kkvA18 GLU 36 HG2 -0.14 -0.07 0.02 -0.04 2.34 2.11 2kkvA18 GLU 36 HG3 0.05 0.10 0.07 -0.04 2.34 2.52 2kkvA18 LEU 37 H 0.04 0.36 -0.34 -0.55 8.37 7.89 2kkvA18 LEU 37 HA -0.07 0.11 0.52 -0.75 4.35 4.16 2kkvA18 LEU 37 HB2 -0.14 0.22 0.21 -0.04 1.64 1.88 2kkvA18 LEU 37 HB3 -0.42 -0.05 -0.03 -0.04 1.64 1.10 2kkvA18 LEU 37 HG -0.12 -0.03 0.03 -0.04 1.64 1.49 2kkvA18 LEU 37 HD13 -0.02 0.05 -0.02 -0.04 0.93 0.89 2kkvA18 LEU 37 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.72 2kkvA18 TYR 38 H -0.02 0.47 -0.02 -0.55 8.29 8.17 2kkvA18 TYR 38 HA -0.12 0.11 0.50 -0.75 4.56 4.29 2kkvA18 TYR 38 HB2 -0.36 0.08 0.15 -0.04 3.06 2.89 2kkvA18 TYR 38 HB3 -0.21 -0.05 -0.01 -0.04 2.98 2.67 2kkvA18 TYR 38 HD2 -0.52 0.16 0.09 -0.04 7.15 6.84 2kkvA18 TYR 38 HE2 -0.19 -0.02 0.00 -0.04 6.85 6.60 2kkvA18 ILE 39 H 0.02 0.44 0.03 -0.55 8.25 8.19 2kkvA18 ILE 39 HA -0.17 0.07 0.49 -0.75 4.18 3.82 2kkvA18 ILE 39 HB -0.38 0.18 0.10 -0.04 1.89 1.76 2kkvA18 ILE 39 HG12 -0.00 -0.01 0.09 -0.04 1.49 1.53 2kkvA18 ILE 39 HG13 -0.03 -0.05 0.03 -0.04 1.21 1.12 2kkvA18 ILE 39 HG23 -0.54 -0.03 0.00 -0.04 0.93 0.33 2kkvA18 ILE 39 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.67 2kkvA18 PHE 40 H 0.05 0.20 -0.38 -0.55 8.34 7.66 2kkvA18 PHE 40 HA -0.05 0.06 0.81 -0.75 4.62 4.69 2kkvA18 PHE 40 HB2 -0.03 0.18 0.23 -0.04 3.15 3.49 2kkvA18 PHE 40 HB3 -0.05 -0.12 0.09 -0.04 3.06 2.94 2kkvA18 PHE 40 HD2 -0.07 0.06 -0.26 -0.04 7.28 6.98 2kkvA18 PHE 40 HE2 -0.26 -0.03 -0.13 -0.04 7.38 6.92 2kkvA18 PHE 40 HZ -0.45 -0.04 -0.11 -0.04 7.32 6.68 2kkvA18 PRO 41 HA 0.01 0.21 0.55 -0.51 4.44 4.69 2kkvA18 PRO 41 HB2 0.03 -0.05 0.02 -0.04 2.28 2.24 2kkvA18 PRO 41 HB3 -0.02 0.10 0.08 -0.04 2.02 2.15 2kkvA18 PRO 41 HG2 -0.01 -0.03 0.01 -0.04 2.03 1.95 2kkvA18 PRO 41 HG3 -0.03 0.28 -0.09 -0.04 2.03 2.15 2kkvA18 PRO 41 HD2 -0.01 -0.16 0.04 -0.04 3.68 3.51 2kkvA18 PRO 41 HD3 -0.07 0.10 -1.08 -0.04 3.65 2.55 2kkvA18 HIS 42 H 0.10 0.14 0.09 -0.55 8.41 8.18 2kkvA18 HIS 42 HA 0.00 0.25 0.85 -0.75 4.63 4.98 2kkvA18 HIS 42 HB2 -0.01 0.03 0.04 -0.04 3.26 3.29 2kkvA18 HIS 42 HB3 -0.01 0.00 0.10 -0.04 3.20 3.24 2kkvA18 HIS 42 HD2 0.02 -0.03 -0.20 -0.04 6.97 6.71 2kkvA18 HIS 42 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 2kkvA18 ILE 43 H 0.09 0.10 0.03 -0.55 8.25 7.92 2kkvA18 ILE 43 HA 0.08 0.16 0.48 -0.75 4.18 4.15 2kkvA18 ILE 43 HB 0.03 -0.01 0.21 -0.04 1.89 2.07 2kkvA18 ILE 43 HG12 -0.04 -0.04 0.18 -0.04 1.49 1.55 2kkvA18 ILE 43 HG13 0.09 0.00 -0.09 -0.04 1.21 1.17 2kkvA18 ILE 43 HG23 -0.00 -0.01 0.06 -0.04 0.93 0.93 2kkvA18 ILE 43 HD13 -0.23 0.06 0.09 -0.04 0.88 0.75 2kkvA18 GLY 44 H 0.06 0.19 -0.90 -0.55 8.43 7.24 2kkvA18 GLY 44 HA2 0.09 0.04 0.36 -0.51 4.01 4.00 2kkvA18 GLY 44 HA3 0.05 0.23 0.23 -0.51 4.01 4.01 2kkvA18 SER 45 H -0.00 0.13 -0.59 -0.55 8.46 7.45 2kkvA18 SER 45 HA -0.01 0.17 0.70 -0.75 4.49 4.59 2kkvA18 SER 45 HB2 -0.04 0.03 0.02 -0.04 3.95 3.92 2kkvA18 SER 45 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.98 2kkvA18 SER 46 H 0.02 0.28 -0.41 -0.55 8.46 7.81 2kkvA18 SER 46 HA 0.04 0.07 0.69 -0.75 4.49 4.53 2kkvA18 SER 46 HB2 0.04 0.02 0.13 -0.04 3.95 4.10 2kkvA18 SER 46 HB3 0.05 0.16 0.06 -0.04 3.93 4.16 2kkvA18 ASP 47 H 0.05 0.17 0.18 -0.55 8.40 8.25 2kkvA18 ASP 47 HA 0.07 0.16 0.76 -0.75 4.63 4.86 2kkvA18 ASP 47 HB2 0.04 0.11 0.08 -0.04 2.71 2.90 2kkvA18 ASP 47 HB3 0.05 0.02 0.08 -0.04 2.70 2.80 2kkvA18 ILE 48 H 0.09 0.22 0.13 -0.55 8.25 8.13 2kkvA18 ILE 48 HA 0.21 0.09 0.21 -0.75 4.18 3.94 2kkvA18 ILE 48 HB 0.10 -0.04 -0.01 -0.04 1.89 1.90 2kkvA18 ILE 48 HG12 -0.04 0.04 -0.05 -0.04 1.49 1.40 2kkvA18 ILE 48 HG13 0.07 0.04 -0.06 -0.04 1.21 1.22 2kkvA18 ILE 48 HG23 0.00 0.03 -0.06 -0.04 0.93 0.86 2kkvA18 ILE 48 HD13 0.16 -0.01 0.02 -0.04 0.88 1.01 2kkvA18 ARG 49 H 0.07 0.02 -0.42 -0.55 8.46 7.58 2kkvA18 ARG 49 HA 0.09 0.16 0.46 -0.75 4.34 4.29 2kkvA18 ARG 49 HB2 0.05 -0.03 -0.00 -0.04 1.90 1.87 2kkvA18 ARG 49 HB3 0.06 0.03 0.14 -0.04 1.80 1.98 2kkvA18 ARG 49 HG2 0.06 0.14 0.03 -0.04 1.67 1.86 2kkvA18 ARG 49 HG3 0.04 -0.09 -0.09 -0.04 1.67 1.50 2kkvA18 ARG 49 HD2 0.02 0.05 0.01 -0.04 3.22 3.25 2kkvA18 ARG 49 HD3 0.02 -0.08 0.01 -0.04 3.22 3.13 2kkvA18 GLN 50 H 0.09 0.40 -0.69 -0.55 8.47 7.72 2kkvA18 GLN 50 HA 0.07 0.15 0.76 -0.75 4.36 4.58 2kkvA18 GLN 50 HB2 0.05 0.03 -0.23 -0.04 2.15 1.96 2kkvA18 GLN 50 HB3 0.06 -0.07 0.13 -0.04 2.02 2.09 2kkvA18 GLN 50 HG2 0.05 -0.04 0.01 -0.04 2.40 2.38 2kkvA18 GLN 50 HG3 0.06 -0.02 -0.07 -0.04 2.39 2.33 2kkvA18 GLN 50 HE21 0.07 0.23 -0.13 -0.04 6.97 7.10 2kkvA18 GLN 50 HE22 0.05 -0.07 0.02 -0.04 7.69 7.65 2kkvA18 LEU 51 H 0.09 0.15 -0.05 -0.55 8.37 8.02 2kkvA18 LEU 51 HA 0.07 0.17 0.81 -0.75 4.35 4.65 2kkvA18 LEU 51 HB2 0.12 0.05 0.06 -0.04 1.64 1.84 2kkvA18 LEU 51 HB3 0.09 -0.00 0.02 -0.04 1.64 1.71 2kkvA18 LEU 51 HG 0.26 0.00 -0.01 -0.04 1.64 1.85 2kkvA18 LEU 51 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 2kkvA18 LEU 51 HD23 0.25 0.07 -0.14 -0.04 0.89 1.02 2kkvA18 LYS 52 H 0.02 0.14 0.17 -0.55 8.42 8.20 2kkvA18 LYS 52 HA 0.10 0.24 0.88 -0.75 4.32 4.78 2kkvA18 LYS 52 HB2 -0.09 0.02 0.10 -0.04 1.87 1.85 2kkvA18 LYS 52 HB3 0.12 -0.14 0.15 -0.04 1.79 1.89 2kkvA18 LYS 52 HG2 0.25 0.00 -0.02 -0.04 1.46 1.64 2kkvA18 LYS 52 HG3 0.17 0.06 -0.11 -0.04 1.46 1.55 2kkvA18 LYS 52 HD2 0.06 -0.12 -0.41 -0.04 1.69 1.18 2kkvA18 LYS 52 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 2kkvA18 LYS 52 HE2 0.10 -0.04 -0.04 -0.04 2.99 2.97 2kkvA18 LYS 52 HE3 0.09 -0.00 -0.11 -0.04 2.99 2.93 2kkvA18 THR 53 H 0.18 0.14 0.15 -0.55 8.28 8.21 2kkvA18 THR 53 HA 0.05 0.09 0.71 -0.75 4.39 4.49 2kkvA18 THR 53 HB 0.08 -0.14 0.25 -0.04 4.32 4.46 2kkvA18 THR 53 HG23 0.06 0.04 0.05 -0.04 1.22 1.32 2kkvA18 SER 54 H 0.06 0.28 0.12 -0.55 8.46 8.37 2kkvA18 SER 54 HA 0.00 0.08 0.22 -0.75 4.49 4.04 2kkvA18 SER 54 HB2 0.04 0.03 0.02 -0.04 3.95 3.99 2kkvA18 SER 54 HB3 0.02 0.06 0.10 -0.04 3.93 4.06 2kkvA18 HIS 55 H 0.18 0.04 -0.65 -0.55 8.41 7.43 2kkvA18 HIS 55 HA -0.02 0.10 0.32 -0.75 4.63 4.28 2kkvA18 HIS 55 HB2 -0.02 0.06 0.08 -0.04 3.26 3.35 2kkvA18 HIS 55 HB3 -0.01 -0.01 0.06 -0.04 3.20 3.20 2kkvA18 HIS 55 HD2 0.01 -0.17 -0.01 -0.04 6.97 6.75 2kkvA18 HIS 55 HE1 0.02 0.05 -0.05 -0.04 7.75 7.72 2kkvA18 LEU 56 H -0.36 0.44 -0.21 -0.55 8.37 7.69 2kkvA18 LEU 56 HA -0.28 0.10 0.56 -0.75 4.35 3.98 2kkvA18 LEU 56 HB2 -0.18 0.02 0.12 -0.04 1.64 1.56 2kkvA18 LEU 56 HB3 -0.37 -0.04 0.09 -0.04 1.64 1.27 2kkvA18 LEU 56 HG -0.16 0.28 -0.03 -0.04 1.64 1.70 2kkvA18 LEU 56 HD13 -0.12 0.02 -0.28 -0.04 0.93 0.50 2kkvA18 LEU 56 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 2kkvA18 LEU 57 H -0.09 0.37 -0.44 -0.55 8.37 7.67 2kkvA18 LEU 57 HA -0.08 0.11 0.56 -0.75 4.35 4.19 2kkvA18 LEU 57 HB2 -0.05 -0.06 0.05 -0.04 1.64 1.54 2kkvA18 LEU 57 HB3 -0.03 0.22 0.12 -0.04 1.64 1.91 2kkvA18 LEU 57 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 2kkvA18 LEU 57 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 2kkvA18 LEU 57 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2kkvA18 ALA 58 H -0.04 0.22 -0.30 -0.55 8.40 7.73 2kkvA18 ALA 58 HA -0.01 0.00 0.36 -0.75 4.34 3.94 2kkvA18 ALA 58 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2kkvA18 PRO 59 HA -0.03 0.06 0.42 -0.51 4.44 4.38 2kkvA18 PRO 59 HB2 -0.04 0.10 0.03 -0.04 2.28 2.33 2kkvA18 PRO 59 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 2kkvA18 PRO 59 HG2 -0.06 0.04 0.10 -0.04 2.03 2.06 2kkvA18 PRO 59 HG3 -0.07 0.02 0.07 -0.04 2.03 2.00 2kkvA18 PRO 59 HD2 -0.07 0.33 -0.36 -0.04 3.68 3.53 2kkvA18 PRO 59 HD3 -0.06 0.18 0.09 -0.04 3.65 3.82 2kkvA18 ILE 60 H -0.05 0.25 -0.34 -0.55 8.25 7.57 2kkvA18 ILE 60 HA -0.02 0.10 0.40 -0.75 4.18 3.90 2kkvA18 ILE 60 HB -0.05 0.16 0.17 -0.04 1.89 2.13 2kkvA18 ILE 60 HG12 -0.10 -0.05 0.07 -0.04 1.49 1.36 2kkvA18 ILE 60 HG13 -0.06 0.10 0.06 -0.04 1.21 1.27 2kkvA18 ILE 60 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.78 2kkvA18 ILE 60 HD13 -0.11 0.00 0.14 -0.04 0.88 0.88 2kkvA18 LYS 61 H -0.02 0.43 -0.45 -0.55 8.42 7.82 2kkvA18 LYS 61 HA -0.01 -0.04 0.27 -0.75 4.32 3.78 2kkvA18 LYS 61 HB2 -0.01 0.13 0.19 -0.04 1.87 2.13 2kkvA18 LYS 61 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 2kkvA18 LYS 61 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 2kkvA18 LYS 61 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2kkvA18 LYS 61 HD2 0.01 0.05 -0.07 -0.04 1.69 1.64 2kkvA18 LYS 61 HD3 0.00 -0.18 0.13 -0.04 1.68 1.60 2kkvA18 LYS 61 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2kkvA18 LYS 61 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 2kkvA18 GLU 62 H -0.02 0.42 -0.48 -0.55 8.60 7.97 2kkvA18 GLU 62 HA -0.02 0.01 0.31 -0.75 4.29 3.85 2kkvA18 GLU 62 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.08 2kkvA18 GLU 62 HB3 -0.01 0.02 0.12 -0.04 1.99 2.09 2kkvA18 GLU 62 HG2 -0.00 0.02 0.10 -0.04 2.34 2.42 2kkvA18 GLU 62 HG3 -0.01 0.08 0.11 -0.04 2.34 2.48 2kkvA18 VAL 63 H -0.02 0.51 -0.25 -0.55 8.24 7.93 2kkvA18 VAL 63 HA -0.04 0.08 0.49 -0.75 4.13 3.91 2kkvA18 VAL 63 HB -0.03 0.05 0.11 -0.04 2.12 2.21 2kkvA18 VAL 63 HG13 -0.04 0.13 -0.03 -0.04 0.97 0.98 2kkvA18 VAL 63 HG23 -0.06 -0.02 0.04 -0.04 0.95 0.86 2kkvA18 ASP 64 H -0.05 0.30 -0.19 -0.55 8.40 7.91 2kkvA18 ASP 64 HA -0.20 0.08 0.04 -0.75 4.63 3.80 2kkvA18 ASP 64 HB2 -0.00 -0.06 0.11 -0.04 2.71 2.71 2kkvA18 ASP 64 HB3 -0.01 0.25 0.21 -0.04 2.70 3.10 2kkvA18 THR 65 H -0.05 0.50 -0.11 -0.55 8.28 8.06 2kkvA18 THR 65 HA -0.03 0.06 0.36 -0.75 4.39 4.02 2kkvA18 THR 65 HB -0.02 0.11 0.05 -0.04 4.32 4.42 2kkvA18 THR 65 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 2kkvA18 SER 66 H -0.08 0.26 -0.50 -0.55 8.46 7.60 2kkvA18 SER 66 HA -0.04 0.07 0.50 -0.75 4.49 4.27 2kkvA18 SER 66 HB2 -0.06 0.07 0.14 -0.04 3.95 4.07 2kkvA18 SER 66 HB3 -0.03 -0.06 0.16 -0.04 3.93 3.96 2kkvA18 GLY 67 H -0.23 0.34 -0.83 -0.55 8.43 7.16 2kkvA18 GLY 67 HA2 -0.17 0.02 0.28 -0.51 4.01 3.62 2kkvA18 GLY 67 HA3 -0.07 0.18 0.82 -0.51 4.01 4.42 2kkvA18 LYS 68 H -0.17 0.42 -0.14 -0.55 8.42 7.97 2kkvA18 LYS 68 HA -0.07 0.10 0.78 -0.75 4.32 4.38 2kkvA18 LYS 68 HB2 -0.07 0.12 0.06 -0.04 1.87 1.95 2kkvA18 LYS 68 HB3 -0.06 -0.10 0.14 -0.04 1.79 1.73 2kkvA18 LYS 68 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 2kkvA18 LYS 68 HG3 -0.03 -0.17 0.03 -0.04 1.46 1.25 2kkvA18 LYS 68 HD2 -0.03 0.08 -0.08 -0.04 1.69 1.62 2kkvA18 LYS 68 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.61 2kkvA18 LYS 68 HE2 -0.00 -0.09 0.03 -0.04 2.99 2.89 2kkvA18 LYS 68 HE3 -0.03 0.11 -0.16 -0.04 2.99 2.86 2kkvA18 HIS 69 H -0.06 0.46 0.07 -0.55 8.41 8.34 2kkvA18 HIS 69 HA -0.00 0.07 0.48 -0.75 4.63 4.42 2kkvA18 HIS 69 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 2kkvA18 HIS 69 HB3 -0.00 -0.00 0.05 -0.04 3.20 3.21 2kkvA18 HIS 69 HD2 -0.00 0.06 0.08 -0.04 6.97 7.07 2kkvA18 HIS 69 HE1 -0.00 -0.02 -0.06 -0.04 7.75 7.62 2kkvA18 ASP 70 H 0.07 0.14 -0.06 -0.55 8.40 8.01 2kkvA18 ASP 70 HA 0.04 0.10 0.32 -0.75 4.63 4.34 2kkvA18 ASP 70 HB2 0.03 0.07 0.10 -0.04 2.71 2.88 2kkvA18 ASP 70 HB3 0.02 -0.03 0.10 -0.04 2.70 2.74 2kkvA18 VAL 71 H 0.00 0.14 -0.25 -0.55 8.24 7.58 2kkvA18 VAL 71 HA 0.01 0.06 0.25 -0.75 4.13 3.70 2kkvA18 VAL 71 HB 0.00 0.03 0.00 -0.04 2.12 2.11 2kkvA18 VAL 71 HG13 -0.01 0.00 0.00 -0.04 0.97 0.92 2kkvA18 VAL 71 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.83 2kkvA18 ALA 72 H 0.00 0.24 -0.44 -0.55 8.40 7.66 2kkvA18 ALA 72 HA -0.00 0.07 0.42 -0.75 4.34 4.07 2kkvA18 ALA 72 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 2kkvA18 GLN 73 H 0.03 0.58 -0.03 -0.55 8.47 8.51 2kkvA18 GLN 73 HA 0.02 0.01 0.35 -0.75 4.36 3.99 2kkvA18 GLN 73 HB2 0.04 0.13 0.13 -0.04 2.15 2.41 2kkvA18 GLN 73 HB3 0.03 0.06 0.08 -0.04 2.02 2.14 2kkvA18 GLN 73 HG2 0.02 0.01 -0.04 -0.04 2.40 2.34 2kkvA18 GLN 73 HG3 0.02 -0.05 -0.02 -0.04 2.39 2.29 2kkvA18 GLN 73 HE21 0.01 -0.06 0.03 -0.04 6.97 6.91 2kkvA18 GLN 73 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2kkvA18 ARG 74 H 0.02 0.64 -0.13 -0.55 8.46 8.44 2kkvA18 ARG 74 HA 0.03 0.04 0.40 -0.75 4.34 4.06 2kkvA18 ARG 74 HB2 0.03 0.06 0.07 -0.04 1.90 2.02 2kkvA18 ARG 74 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.74 2kkvA18 ARG 74 HG2 0.02 -0.03 -0.00 -0.04 1.67 1.62 2kkvA18 ARG 74 HG3 0.02 0.33 0.03 -0.04 1.67 2.00 2kkvA18 ARG 74 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.06 2kkvA18 ARG 74 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.06 2kkvA18 LEU 75 H 0.02 0.49 -0.26 -0.55 8.37 8.08 2kkvA18 LEU 75 HA 0.06 0.03 0.44 -0.75 4.35 4.11 2kkvA18 LEU 75 HB2 0.01 0.23 0.24 -0.04 1.64 2.07 2kkvA18 LEU 75 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.56 2kkvA18 LEU 75 HG 0.03 -0.00 0.01 -0.04 1.64 1.63 2kkvA18 LEU 75 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 2kkvA18 LEU 75 HD23 0.06 0.03 -0.01 -0.04 0.89 0.93 2kkvA18 GLN 76 H 0.02 0.69 -0.03 -0.55 8.47 8.60 2kkvA18 GLN 76 HA 0.01 0.03 0.50 -0.75 4.36 4.15 2kkvA18 GLN 76 HB2 0.01 -0.07 -0.05 -0.04 2.15 2.00 2kkvA18 GLN 76 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 2kkvA18 GLN 76 HG2 0.01 0.29 0.23 -0.04 2.40 2.89 2kkvA18 GLN 76 HG3 0.02 0.05 0.05 -0.04 2.39 2.46 2kkvA18 GLN 76 HE21 0.01 -0.09 -0.06 -0.04 6.97 6.80 2kkvA18 GLN 76 HE22 0.01 0.03 0.05 -0.04 7.69 7.74 2kkvA18 GLN 77 H 0.03 0.58 -0.19 -0.55 8.47 8.34 2kkvA18 GLN 77 HA 0.02 0.01 0.54 -0.75 4.36 4.18 2kkvA18 GLN 77 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 2kkvA18 GLN 77 HB3 0.03 0.12 0.10 -0.04 2.02 2.22 2kkvA18 GLN 77 HG2 0.01 -0.00 0.00 -0.04 2.40 2.37 2kkvA18 GLN 77 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 2kkvA18 GLN 77 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2kkvA18 GLN 77 HE22 -0.00 0.01 0.03 -0.04 7.69 7.68 2kkvA18 ARG 78 H 0.06 0.23 -0.57 -0.55 8.46 7.62 2kkvA18 ARG 78 HA 0.09 0.05 0.53 -0.75 4.34 4.26 2kkvA18 ARG 78 HB2 0.10 0.19 0.16 -0.04 1.90 2.31 2kkvA18 ARG 78 HB3 0.12 0.17 0.22 -0.04 1.80 2.27 2kkvA18 ARG 78 HG2 0.18 -0.03 -0.02 -0.04 1.67 1.76 2kkvA18 ARG 78 HG3 0.26 -0.07 -0.11 -0.04 1.67 1.71 2kkvA18 ARG 78 HD2 0.21 -0.03 0.07 -0.04 3.22 3.43 2kkvA18 ARG 78 HD3 0.16 0.04 0.00 -0.04 3.22 3.38 2kkvA18 VAL 79 H 0.09 0.49 -0.11 -0.55 8.24 8.16 2kkvA18 VAL 79 HA 0.27 0.01 0.37 -0.75 4.13 4.03 2kkvA18 VAL 79 HB 0.07 0.12 0.15 -0.04 2.12 2.41 2kkvA18 VAL 79 HG13 0.13 -0.02 -0.07 -0.04 0.97 0.97 2kkvA18 VAL 79 HG23 0.04 0.10 0.08 -0.04 0.95 1.12 2kkvA18 THR 80 H 0.06 0.35 -0.24 -0.55 8.28 7.91 2kkvA18 THR 80 HA 0.06 0.05 0.36 -0.75 4.39 4.10 2kkvA18 THR 80 HB 0.01 0.00 0.05 -0.04 4.32 4.35 2kkvA18 THR 80 HG23 0.03 0.06 0.14 -0.04 1.22 1.40 2kkvA18 ALA 81 H 0.03 0.31 -0.42 -0.55 8.40 7.78 2kkvA18 ALA 81 HA -0.08 0.05 0.47 -0.75 4.34 4.02 2kkvA18 ALA 81 HB3 -0.10 0.05 0.12 -0.04 1.41 1.43 2kkvA18 ILE 82 H 0.11 0.50 -0.11 -0.55 8.25 8.20 2kkvA18 ILE 82 HA 0.16 0.03 0.42 -0.75 4.18 4.04 2kkvA18 ILE 82 HB 0.30 0.09 0.14 -0.04 1.89 2.38 2kkvA18 ILE 82 HG12 0.81 -0.06 0.01 -0.04 1.49 2.21 2kkvA18 ILE 82 HG13 0.32 0.37 0.09 -0.04 1.21 1.95 2kkvA18 ILE 82 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2kkvA18 ILE 82 HD13 0.40 -0.03 -0.07 -0.04 0.88 1.14 2kkvA18 MET 83 H 0.15 0.71 -0.10 -0.55 8.47 8.69 2kkvA18 MET 83 HA 0.16 -0.01 0.35 -0.75 4.52 4.27 2kkvA18 MET 83 HB2 0.16 0.02 0.03 -0.04 2.15 2.31 2kkvA18 MET 83 HB3 0.08 0.14 0.04 -0.04 2.03 2.24 2kkvA18 MET 83 HG2 0.08 0.10 -0.21 -0.04 2.63 2.57 2kkvA18 MET 83 HG3 0.09 -0.02 -0.08 -0.04 2.56 2.51 2kkvA18 MET 83 HE3 0.19 -0.00 0.02 -0.04 2.10 2.27 2kkvA18 ARG 84 H 0.02 0.37 -0.47 -0.55 8.46 7.82 2kkvA18 ARG 84 HA -0.04 0.03 0.35 -0.75 4.34 3.92 2kkvA18 ARG 84 HB2 -0.11 0.10 0.17 -0.04 1.90 2.02 2kkvA18 ARG 84 HB3 -0.25 0.24 0.17 -0.04 1.80 1.92 2kkvA18 ARG 84 HG2 -0.26 -0.01 0.01 -0.04 1.67 1.37 2kkvA18 ARG 84 HG3 -0.32 -0.04 -0.13 -0.04 1.67 1.14 2kkvA18 ARG 84 HD2 -0.09 -0.04 0.09 -0.04 3.22 3.14 2kkvA18 ARG 84 HD3 -0.09 0.01 0.03 -0.04 3.22 3.13 2kkvA18 TYR 85 H 0.09 0.40 -0.27 -0.55 8.29 7.96 2kkvA18 TYR 85 HA -0.00 0.04 0.43 -0.75 4.56 4.28 2kkvA18 TYR 85 HB2 0.03 0.17 0.14 -0.04 3.06 3.35 2kkvA18 TYR 85 HB3 0.14 -0.03 0.04 -0.04 2.98 3.09 2kkvA18 TYR 85 HD2 -0.26 0.11 0.07 -0.04 7.15 7.03 2kkvA18 TYR 85 HE2 -0.45 -0.01 -0.03 -0.04 6.85 6.32 2kkvA18 ALA 86 H 0.18 0.36 -0.27 -0.55 8.40 8.12 2kkvA18 ALA 86 HA 0.39 0.06 0.53 -0.75 4.34 4.56 2kkvA18 ALA 86 HB3 0.18 0.03 0.10 -0.04 1.41 1.67 2kkvA18 VAL 87 H 0.08 0.35 -0.35 -0.55 8.24 7.77 2kkvA18 VAL 87 HA 0.05 0.04 0.66 -0.75 4.13 4.13 2kkvA18 VAL 87 HB -0.01 0.11 0.16 -0.04 2.12 2.34 2kkvA18 VAL 87 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.90 2kkvA18 VAL 87 HG23 0.05 0.10 -0.00 -0.04 0.95 1.05 2kkvA18 GLN 88 H -0.00 0.46 0.01 -0.55 8.47 8.39 2kkvA18 GLN 88 HA -0.05 0.04 0.36 -0.75 4.36 3.95 2kkvA18 GLN 88 HB2 -0.05 -0.03 0.07 -0.04 2.15 2.09 2kkvA18 GLN 88 HB3 -0.11 0.05 0.13 -0.04 2.02 2.04 2kkvA18 GLN 88 HG2 0.07 0.18 0.25 -0.04 2.40 2.86 2kkvA18 GLN 88 HG3 0.04 0.04 -0.12 -0.04 2.39 2.31 2kkvA18 GLN 88 HE21 0.18 0.03 -0.02 -0.04 6.97 7.12 2kkvA18 GLN 88 HE22 0.24 -0.04 -0.01 -0.04 7.69 7.84 2kkvA18 ASN 89 H -0.02 0.25 -0.38 -0.55 8.53 7.83 2kkvA18 ASN 89 HA -0.12 0.11 0.54 -0.75 4.76 4.54 2kkvA18 ASN 89 HB2 -0.42 0.03 -0.06 -0.04 2.88 2.39 2kkvA18 ASN 89 HB3 -0.41 -0.01 0.05 -0.04 2.79 2.38 2kkvA18 ASN 89 HD21 0.41 -0.01 -0.01 -0.04 7.03 7.37 2kkvA18 ASN 89 HD22 0.21 -0.06 -0.01 -0.04 7.74 7.84 2kkvA18 ASP 90 H -0.12 0.18 -0.80 -0.55 8.40 7.12 2kkvA18 ASP 90 HA -0.06 0.05 0.39 -0.75 4.63 4.26 2kkvA18 ASP 90 HB2 -0.07 0.04 -0.06 -0.04 2.71 2.58 2kkvA18 ASP 90 HB3 -0.12 0.13 -0.02 -0.04 2.70 2.65 2kkvA18 TYR 91 H 0.04 0.34 0.20 -0.55 8.29 8.33 2kkvA18 TYR 91 HA 0.03 0.21 0.89 -0.75 4.56 4.94 2kkvA18 TYR 91 HB2 0.05 0.06 0.10 -0.04 3.06 3.23 2kkvA18 TYR 91 HB3 0.05 -0.09 0.02 -0.04 2.98 2.91 2kkvA18 TYR 91 HD2 0.05 0.02 0.07 -0.04 7.15 7.25 2kkvA18 TYR 91 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 2kkvA18 ILE 92 H 0.12 0.15 0.18 -0.55 8.25 8.15 2kkvA18 ILE 92 HA 0.08 0.15 0.93 -0.75 4.18 4.59 2kkvA18 ILE 92 HB 0.08 -0.13 0.11 -0.04 1.89 1.92 2kkvA18 ILE 92 HG12 0.14 -0.07 0.01 -0.04 1.49 1.52 2kkvA18 ILE 92 HG13 0.08 0.16 0.00 -0.04 1.21 1.41 2kkvA18 ILE 92 HG23 0.11 0.01 -0.09 -0.04 0.93 0.92 2kkvA18 ILE 92 HD13 0.11 0.01 -0.02 -0.04 0.88 0.93 2kkvA18 ASP 93 H 0.05 0.15 0.16 -0.55 8.40 8.21 2kkvA18 ASP 93 HA 0.03 0.20 0.71 -0.75 4.63 4.81 2kkvA18 ASP 93 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 2kkvA18 ASP 93 HB3 0.02 0.00 0.10 -0.04 2.70 2.78 2kkvA18 SER 94 H 0.05 -0.02 -0.05 -0.55 8.46 7.89 2kkvA18 SER 94 HA 0.03 0.12 0.71 -0.75 4.49 4.60 2kkvA18 SER 94 HB2 0.06 0.02 0.02 -0.04 3.95 4.01 2kkvA18 SER 94 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.91 2kkvA18 ASN 95 H 0.03 0.12 0.01 -0.55 8.53 8.15 2kkvA18 ASN 95 HA 0.05 0.26 0.88 -0.75 4.76 5.19 2kkvA18 ASN 95 HB2 0.02 -0.06 0.14 -0.04 2.88 2.94 2kkvA18 ASN 95 HB3 0.02 0.02 0.07 -0.04 2.79 2.86 2kkvA18 ASN 95 HD21 0.01 0.04 -0.14 -0.04 7.03 6.90 2kkvA18 ASN 95 HD22 0.02 -0.02 -0.18 -0.04 7.74 7.52 2kkvA18 PRO 96 HA 0.05 0.05 0.41 -0.51 4.44 4.44 2kkvA18 PRO 96 HB2 0.07 0.04 -0.10 -0.04 2.28 2.26 2kkvA18 PRO 96 HB3 0.06 0.04 -0.31 -0.04 2.02 1.77 2kkvA18 PRO 96 HG2 0.09 -0.01 -0.09 -0.04 2.03 1.98 2kkvA18 PRO 96 HG3 0.07 0.08 -0.16 -0.04 2.03 1.98 2kkvA18 PRO 96 HD2 0.08 0.12 -0.03 -0.04 3.68 3.81 2kkvA18 PRO 96 HD3 0.07 0.32 -0.55 -0.04 3.65 3.45 2kkvA18 ALA 97 H 0.05 0.33 0.07 -0.55 8.40 8.30 2kkvA18 ALA 97 HA 0.03 -0.00 0.27 -0.75 4.34 3.89 2kkvA18 ALA 97 HB3 0.06 0.05 -0.07 -0.04 1.41 1.42 2kkvA18 SER 98 H 0.03 0.01 -0.43 -0.55 8.46 7.53 2kkvA18 SER 98 HA 0.02 0.15 0.74 -0.75 4.49 4.65 2kkvA18 SER 98 HB2 0.02 -0.05 0.02 -0.04 3.95 3.91 2kkvA18 SER 98 HB3 0.02 -0.02 0.02 -0.04 3.93 3.90 2kkvA18 ASP 99 H 0.01 0.24 0.11 -0.55 8.40 8.22 2kkvA18 ASP 99 HA 0.01 0.04 0.21 -0.75 4.63 4.14 2kkvA18 ASP 99 HB2 0.01 0.01 -0.18 -0.04 2.71 2.51 2kkvA18 ASP 99 HB3 0.02 0.12 0.12 -0.04 2.70 2.91 2kkvA18 MET 100 H 0.01 0.09 -0.53 -0.55 8.47 7.50 2kkvA18 MET 100 HA 0.01 0.18 0.72 -0.75 4.52 4.68 2kkvA18 MET 100 HB2 0.02 0.11 -0.08 -0.04 2.15 2.16 2kkvA18 MET 100 HB3 0.01 0.03 -0.06 -0.04 2.03 1.97 2kkvA18 MET 100 HG2 0.01 -0.08 -0.14 -0.04 2.63 2.39 2kkvA18 MET 100 HG3 0.02 0.08 -0.49 -0.04 2.56 2.13 2kkvA18 MET 100 HE3 -0.02 0.00 -0.07 -0.04 2.10 1.97 2kkvA18 ALA 101 H 0.01 0.08 -0.05 -0.55 8.40 7.89 2kkvA18 ALA 101 HA 0.01 0.18 0.60 -0.75 4.34 4.38 2kkvA18 ALA 101 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 2kkvA18 GLY 102 H 0.01 0.54 -0.59 -0.55 8.43 7.84 2kkvA18 GLY 102 HA2 0.00 0.14 0.35 -0.51 4.01 3.99 2kkvA18 GLY 102 HA3 0.00 -0.02 0.21 -0.51 4.01 3.69 2kkvA18 ALA 103 H 0.00 0.18 0.01 -0.55 8.40 8.05 2kkvA18 ALA 103 HA 0.00 0.07 0.40 -0.75 4.34 4.06 2kkvA18 ALA 103 HB3 0.01 0.07 0.08 -0.04 1.41 1.52 2kkvA18 LEU 104 H 0.00 0.57 0.39 -0.55 8.37 8.78 2kkvA18 LEU 104 HA -0.00 0.13 0.48 -0.75 4.35 4.21 2kkvA18 LEU 104 HB2 -0.01 0.02 0.17 -0.04 1.64 1.78 2kkvA18 LEU 104 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 2kkvA18 LEU 104 HG -0.00 0.03 -0.16 -0.04 1.64 1.46 2kkvA18 LEU 104 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2kkvA18 LEU 104 HD23 0.01 0.04 0.14 -0.04 0.89 1.04 2kkvA18 SER 105 H -0.00 0.01 -1.14 -0.55 8.46 6.79 2kkvA18 SER 105 HA -0.01 0.17 0.37 -0.75 4.49 4.27 2kkvA18 SER 105 HB2 -0.00 0.03 0.06 -0.04 3.95 3.99 2kkvA18 SER 105 HB3 -0.00 0.04 -0.10 -0.04 3.93 3.83 2kkvA18 THR 106 H -0.00 0.11 -0.72 -0.55 8.28 7.12 2kkvA18 THR 106 HA -0.00 0.03 0.43 -0.75 4.39 4.09 2kkvA18 THR 106 HB -0.00 0.02 -0.01 -0.04 4.32 4.29 2kkvA18 THR 106 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2kkvA18 THR 107 H -0.01 0.24 0.28 -0.55 8.28 8.24 2kkvA18 THR 107 HA -0.01 0.13 0.71 -0.75 4.39 4.48 2kkvA18 THR 107 HB -0.01 -0.00 -0.03 -0.04 4.32 4.23 2kkvA18 THR 107 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 2kkvA18 LYS 108 H -0.00 0.24 0.16 -0.55 8.42 8.26 2kkvA18 LYS 108 HA 0.00 0.10 0.88 -0.75 4.32 4.55 2kkvA18 LYS 108 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 2kkvA18 LYS 108 HB3 0.01 0.02 -0.05 -0.04 1.79 1.73 2kkvA18 LYS 108 HG2 0.00 0.02 -0.70 -0.04 1.46 0.75 2kkvA18 LYS 108 HG3 0.00 0.01 -0.12 -0.04 1.46 1.31 2kkvA18 LYS 108 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.53 2kkvA18 LYS 108 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 2kkvA18 LYS 108 HE2 0.00 -0.13 0.10 -0.04 2.99 2.92 2kkvA18 LYS 108 HE3 -0.00 0.22 0.00 -0.04 2.99 3.17 2kkvA18 ALA 109 H 0.01 0.06 0.02 -0.55 8.40 7.94 2kkvA18 ALA 109 HA 0.02 0.18 0.59 -0.75 4.34 4.38 2kkvA18 ALA 109 HB3 0.01 -0.01 0.04 -0.04 1.41 1.40 2kkvA18 ARG 110 H 0.01 0.02 0.10 -0.55 8.46 8.04 2kkvA18 ARG 110 HA -0.01 -0.04 0.33 -0.75 4.34 3.87 2kkvA18 ARG 110 HB2 -0.02 -0.06 -0.06 -0.04 1.90 1.72 2kkvA18 ARG 110 HB3 0.04 0.25 0.01 -0.04 1.80 2.06 2kkvA18 ARG 110 HG2 -0.50 0.04 0.07 -0.04 1.67 1.23 2kkvA18 ARG 110 HG3 -0.17 -0.05 0.11 -0.04 1.67 1.52 2kkvA18 ARG 110 HD2 -0.08 -0.01 0.00 -0.04 3.22 3.09 2kkvA18 ARG 110 HD3 -0.05 0.05 -0.02 -0.04 3.22 3.16 2kkvA18 HIS 111 H -0.11 0.03 0.08 -0.55 8.41 7.87 2kkvA18 HIS 111 HA 0.04 -0.07 0.37 -0.75 4.63 4.22 2kkvA18 HIS 111 HB2 0.04 0.28 -0.27 -0.04 3.26 3.26 2kkvA18 HIS 111 HB3 0.04 0.00 0.04 -0.04 3.20 3.23 2kkvA18 HIS 111 HD2 0.01 -0.01 0.00 -0.04 6.97 6.92 2kkvA18 HIS 111 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 2kkvA18 TYR 112 H 0.14 0.08 0.00 -0.55 8.29 7.96 2kkvA18 TYR 112 HA 0.05 0.20 0.34 -0.75 4.56 4.40 2kkvA18 TYR 112 HB2 0.03 0.18 -0.05 -0.04 3.06 3.17 2kkvA18 TYR 112 HB3 0.02 -0.11 0.00 -0.04 2.98 2.86 2kkvA18 TYR 112 HD2 0.02 -0.02 -0.06 -0.04 7.15 7.05 2kkvA18 TYR 112 HE2 0.01 -0.04 -0.06 -0.04 6.85 6.72 2kkvA18 PRO 113 HA -0.11 0.02 0.68 -0.51 4.44 4.51 2kkvA18 PRO 113 HB2 -0.13 0.07 0.03 -0.04 2.28 2.20 2kkvA18 PRO 113 HB3 -0.07 0.01 0.06 -0.04 2.02 1.99 2kkvA18 PRO 113 HG2 -0.10 0.08 0.06 -0.04 2.03 2.02 2kkvA18 PRO 113 HG3 -0.04 0.02 0.02 -0.04 2.03 1.99 2kkvA18 PRO 113 HD2 -0.34 0.16 0.12 -0.04 3.68 3.58 2kkvA18 PRO 113 HD3 -0.04 0.14 -0.01 -0.04 3.65 3.70 2kkvA18 LEU 114 H -0.09 0.16 0.19 -0.55 8.37 8.08 2kkvA18 LEU 114 HA -0.15 0.18 0.55 -0.75 4.35 4.17 2kkvA18 LEU 114 HB2 0.17 0.08 0.11 -0.04 1.64 1.95 2kkvA18 LEU 114 HB3 0.08 -0.11 0.18 -0.04 1.64 1.75 2kkvA18 LEU 114 HG 0.18 -0.11 -0.09 -0.04 1.64 1.57 2kkvA18 LEU 114 HD13 0.19 0.02 0.03 -0.04 0.93 1.14 2kkvA18 LEU 114 HD23 0.12 0.02 0.03 -0.04 0.89 1.02 2kkvA18 GLU 115 H 0.03 0.05 0.05 -0.55 8.60 8.18 2kkvA18 GLU 115 HA 0.10 0.01 0.23 -0.75 4.29 3.87 2kkvA18 GLU 115 HB2 0.03 0.24 -0.18 -0.04 2.09 2.14 2kkvA18 GLU 115 HB3 0.08 -0.01 0.13 -0.04 1.99 2.15 2kkvA18 GLU 115 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.23 2kkvA18 GLU 115 HG3 -0.05 -0.11 -0.51 -0.04 2.34 1.63 2kkvA18 HIS 116 H 0.19 -0.03 -0.54 -0.55 8.41 7.48 2kkvA18 HIS 116 HA 0.02 0.17 0.65 -0.75 4.63 4.72 2kkvA18 HIS 116 HB2 0.07 0.12 -0.05 -0.04 3.26 3.36 2kkvA18 HIS 116 HB3 0.08 -0.05 0.12 -0.04 3.20 3.31 2kkvA18 HIS 116 HD2 0.07 0.06 -0.03 -0.04 6.97 7.02 2kkvA18 HIS 116 HE1 0.07 -0.00 -0.03 -0.04 7.75 7.75 2kkvA18 HIS 117 H -0.44 0.34 0.04 -0.55 8.41 7.81 2kkvA18 HIS 117 HA -0.03 0.15 0.91 -0.75 4.63 4.91 2kkvA18 HIS 117 HB2 -0.03 -0.00 0.01 -0.04 3.26 3.21 2kkvA18 HIS 117 HB3 -0.02 -0.01 -0.17 -0.04 3.20 2.96 2kkvA18 HIS 117 HD2 -0.06 0.03 -0.25 -0.04 6.97 6.64 2kkvA18 HIS 117 HE1 -0.11 -0.01 0.04 -0.04 7.75 7.63 2kkvA18 HIS 118 H 0.01 0.25 -0.10 -0.55 8.41 8.02 2kkvA18 HIS 118 HA -0.10 0.15 0.63 -0.75 4.63 4.55 2kkvA18 HIS 118 HB2 -0.17 -0.02 0.06 -0.04 3.26 3.08 2kkvA18 HIS 118 HB3 -0.03 -0.00 0.01 -0.04 3.20 3.14 2kkvA18 HIS 118 HD2 -0.47 -0.05 -0.15 -0.04 6.97 6.25 2kkvA18 HIS 118 HE1 -0.14 -0.02 0.03 -0.04 7.75 7.58 2kkvA18 HIS 119 H -0.19 0.28 0.06 -0.55 8.41 8.01 2kkvA18 HIS 119 HA 0.07 0.13 0.90 -0.75 4.63 4.97 2kkvA18 HIS 119 HB2 0.04 0.02 -0.01 -0.04 3.26 3.27 2kkvA18 HIS 119 HB3 0.05 0.03 -0.11 -0.04 3.20 3.12 2kkvA18 HIS 119 HD2 0.05 -0.04 -0.10 -0.04 6.97 6.83 2kkvA18 HIS 119 HE1 0.04 0.02 -0.02 -0.04 7.75 7.73 2kkvA18 HIS 120 H 0.01 0.05 0.05 -0.55 8.41 7.97 2kkvA18 HIS 120 HA 0.10 0.12 0.44 -0.75 4.63 4.55 2kkvA18 HIS 120 HB2 0.05 0.03 0.03 -0.04 3.26 3.33 2kkvA18 HIS 120 HB3 0.00 0.15 -0.04 -0.04 3.20 3.28 2kkvA18 HIS 120 HD2 0.03 -0.02 -0.32 -0.04 6.97 6.61 2kkvA18 HIS 120 HE1 0.04 0.06 -0.03 -0.04 7.75 7.78 2kkvA18 HIS 121 H -0.96 0.09 0.06 -0.55 8.41 7.05 2kkvA18 HIS 121 HA -0.11 0.10 0.24 -0.75 4.63 4.11 2kkvA18 HIS 121 HB2 0.01 0.31 0.05 -0.04 3.26 3.59 2kkvA18 HIS 121 HB3 0.03 -0.02 -0.13 -0.04 3.20 3.04 2kkvA18 HIS 121 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 2kkvA18 HIS 121 HE1 -0.00 -0.00 0.02 -0.04 7.75 7.73