============================================================================= 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 -13.414 8.314 -0.888 -99.200 -91.000 PHE 9 1.000 -2.640 1.606 -1.290 -99.200 -91.000 TRP 16 1.040 -5.287 -6.922 -4.890 -99.200 -91.000 TRP6 16 1.020 -3.626 -7.423 -3.295 -99.200 -91.000 HIS 17 0.900 -6.897 -8.179 2.465 -99.200 -91.000 TRP 23 1.040 -13.449 -17.995 3.518 -99.200 -91.000 TRP6 23 1.020 -12.854 -19.395 1.715 -99.200 -91.000 HIS 27 0.900 -6.759 -10.950 8.219 -99.200 -91.000 TYR 34 0.840 2.772 -5.231 9.661 -99.200 -91.000 TYR 38 0.840 7.319 -3.213 7.710 -99.200 -91.000 PHE 40 1.000 -1.244 2.502 4.089 -99.200 -91.000 HIS 42 0.900 4.950 12.128 6.169 -99.200 -91.000 HIS 55 0.900 7.458 14.089 -4.206 -99.200 -91.000 HIS 69 0.900 18.131 -5.028 -1.266 -99.200 -91.000 TYR 85 0.840 -10.363 -4.645 -8.863 -99.200 -91.000 TYR 91 0.840 -12.774 2.272 -9.308 -99.200 -91.000 HIS 111 0.900 31.423 -13.725 -13.474 -99.200 -91.000 TYR 112 0.840 31.106 -15.258 -20.334 -99.200 -91.000 HIS 116 0.900 27.659 -29.997 -17.821 -99.200 -91.000 HIS 117 0.900 21.334 -25.927 -16.158 -99.200 -91.000 HIS 118 0.900 22.661 -33.850 -18.019 -99.200 -91.000 HIS 119 0.900 15.319 -29.454 -23.091 -99.200 -91.000 HIS 120 0.900 22.469 -28.259 -27.879 -99.200 -91.000 HIS 121 0.900 23.211 -35.755 -29.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkvA16 MET 1 HA -0.02 -0.06 0.19 -0.75 4.52 3.88 2kkvA16 MET 1 HB2 -0.02 0.01 -0.03 -0.04 2.15 2.06 2kkvA16 MET 1 HB3 -0.02 -0.04 0.02 -0.04 2.03 1.95 2kkvA16 MET 1 HG2 -0.02 -0.00 0.03 -0.04 2.63 2.60 2kkvA16 MET 1 HG3 -0.01 0.02 0.01 -0.04 2.56 2.53 2kkvA16 MET 1 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 2kkvA16 GLU 2 H -0.02 0.14 0.05 -0.55 8.60 8.23 2kkvA16 GLU 2 HA -0.03 0.02 0.26 -0.75 4.29 3.78 2kkvA16 GLU 2 HB2 -0.04 0.34 0.02 -0.04 2.09 2.37 2kkvA16 GLU 2 HB3 -0.05 -0.07 0.21 -0.04 1.99 2.03 2kkvA16 GLU 2 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.24 2kkvA16 GLU 2 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 2kkvA16 ASN 3 H -0.03 0.04 -0.51 -0.55 8.53 7.49 2kkvA16 ASN 3 HA -0.03 0.14 0.41 -0.75 4.76 4.53 2kkvA16 ASN 3 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.87 2kkvA16 ASN 3 HB3 -0.02 0.00 0.10 -0.04 2.79 2.84 2kkvA16 ASN 3 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.91 2kkvA16 ASN 3 HD22 -0.04 0.02 -0.04 -0.04 7.74 7.64 2kkvA16 SER 4 H -0.03 0.63 -0.14 -0.55 8.46 8.37 2kkvA16 SER 4 HA -0.01 0.19 0.62 -0.75 4.49 4.54 2kkvA16 SER 4 HB2 -0.02 -0.01 -0.03 -0.04 3.95 3.85 2kkvA16 SER 4 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 2kkvA16 GLY 5 H -0.01 0.19 -0.12 -0.55 8.43 7.94 2kkvA16 GLY 5 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 2kkvA16 GLY 5 HA3 0.03 0.16 0.93 -0.51 4.01 4.62 2kkvA16 ALA 6 H -0.14 0.21 -0.01 -0.55 8.40 7.91 2kkvA16 ALA 6 HA -0.33 0.02 0.35 -0.75 4.34 3.62 2kkvA16 ALA 6 HB3 -0.10 0.06 0.07 -0.04 1.41 1.41 2kkvA16 TYR 7 H -0.84 0.11 -0.04 -0.55 8.29 6.97 2kkvA16 TYR 7 HA -0.09 0.20 0.31 -0.75 4.56 4.23 2kkvA16 TYR 7 HB2 -0.09 -0.06 0.18 -0.04 3.06 3.06 2kkvA16 TYR 7 HB3 -0.10 0.08 0.03 -0.04 2.98 2.95 2kkvA16 TYR 7 HD2 -0.04 -0.04 -0.05 -0.04 7.15 6.98 2kkvA16 TYR 7 HE2 -0.02 0.04 -0.00 -0.04 6.85 6.82 2kkvA16 THR 8 H -0.11 0.47 -0.83 -0.55 8.28 7.26 2kkvA16 THR 8 HA 0.01 0.10 0.42 -0.75 4.39 4.16 2kkvA16 THR 8 HB -0.02 -0.07 0.02 -0.04 4.32 4.21 2kkvA16 THR 8 HG23 -0.01 0.01 0.06 -0.04 1.22 1.24 2kkvA16 PHE 9 H 0.08 0.32 0.21 -0.55 8.34 8.39 2kkvA16 PHE 9 HA -0.03 -0.01 0.38 -0.75 4.62 4.20 2kkvA16 PHE 9 HB2 -0.24 0.22 0.15 -0.04 3.15 3.24 2kkvA16 PHE 9 HB3 -0.29 0.01 0.12 -0.04 3.06 2.86 2kkvA16 PHE 9 HD2 0.03 -0.02 -0.17 -0.04 7.28 7.08 2kkvA16 PHE 9 HE2 0.15 0.01 -0.06 -0.04 7.38 7.44 2kkvA16 PHE 9 HZ 0.14 0.00 -0.01 -0.04 7.32 7.41 2kkvA16 GLU 10 H 0.12 0.12 -0.16 -0.55 8.60 8.13 2kkvA16 GLU 10 HA -0.00 0.10 0.31 -0.75 4.29 3.94 2kkvA16 GLU 10 HB2 0.22 0.03 0.06 -0.04 2.09 2.35 2kkvA16 GLU 10 HB3 0.06 0.05 -0.04 -0.04 1.99 2.02 2kkvA16 GLU 10 HG2 0.16 0.01 -0.01 -0.04 2.34 2.47 2kkvA16 GLU 10 HG3 0.15 0.05 -0.04 -0.04 2.34 2.46 2kkvA16 THR 11 H -0.03 0.12 -0.37 -0.55 8.28 7.45 2kkvA16 THR 11 HA -0.09 0.04 0.24 -0.75 4.39 3.83 2kkvA16 THR 11 HB -0.05 0.05 0.15 -0.04 4.32 4.43 2kkvA16 THR 11 HG23 -0.05 0.05 0.03 -0.04 1.22 1.20 2kkvA16 ILE 12 H -0.08 0.29 -0.19 -0.55 8.25 7.72 2kkvA16 ILE 12 HA 0.04 0.12 0.53 -0.75 4.18 4.12 2kkvA16 ILE 12 HB -0.03 0.05 0.06 -0.04 1.89 1.92 2kkvA16 ILE 12 HG12 -0.05 0.04 -0.03 -0.04 1.49 1.41 2kkvA16 ILE 12 HG13 -0.08 0.01 -0.04 -0.04 1.21 1.06 2kkvA16 ILE 12 HG23 0.31 0.01 -0.09 -0.04 0.93 1.12 2kkvA16 ILE 12 HD13 -0.26 -0.01 -0.06 -0.04 0.88 0.51 2kkvA16 ALA 13 H -0.17 0.25 -0.21 -0.55 8.40 7.73 2kkvA16 ALA 13 HA -0.13 0.08 0.51 -0.75 4.34 4.04 2kkvA16 ALA 13 HB3 -0.22 0.02 0.11 -0.04 1.41 1.28 2kkvA16 ARG 14 H -0.26 0.57 -0.30 -0.55 8.46 7.91 2kkvA16 ARG 14 HA -0.41 -0.05 0.31 -0.75 4.34 3.43 2kkvA16 ARG 14 HB2 -0.23 0.03 0.04 -0.04 1.90 1.69 2kkvA16 ARG 14 HB3 -0.22 0.27 0.07 -0.04 1.80 1.88 2kkvA16 ARG 14 HG2 -0.38 -0.05 -0.05 -0.04 1.67 1.14 2kkvA16 ARG 14 HG3 -0.68 -0.07 0.01 -0.04 1.67 0.90 2kkvA16 ARG 14 HD2 -0.19 -0.01 -0.03 -0.04 3.22 2.95 2kkvA16 ARG 14 HD3 -0.17 0.07 -0.04 -0.04 3.22 3.04 2kkvA16 GLU 15 H -0.29 0.33 -0.57 -0.55 8.60 7.52 2kkvA16 GLU 15 HA -0.16 0.03 0.34 -0.75 4.29 3.75 2kkvA16 GLU 15 HB2 -0.11 0.06 0.15 -0.04 2.09 2.14 2kkvA16 GLU 15 HB3 -0.45 0.01 0.14 -0.04 1.99 1.66 2kkvA16 GLU 15 HG2 -0.51 0.01 0.00 -0.04 2.34 1.80 2kkvA16 GLU 15 HG3 -0.25 -0.01 -0.15 -0.04 2.34 1.89 2kkvA16 TRP 16 H -0.44 0.26 -0.06 -0.55 7.97 7.18 2kkvA16 TRP 16 HA -0.07 0.13 0.61 -0.75 4.62 4.54 2kkvA16 TRP 16 HB2 -0.03 0.01 -0.00 -0.04 3.23 3.17 2kkvA16 TRP 16 HB3 -0.13 0.00 0.06 -0.04 3.23 3.11 2kkvA16 TRP 16 HD1 -0.15 -0.01 0.09 -0.04 7.22 7.11 2kkvA16 TRP 16 HE1 -0.02 -0.05 0.12 -0.04 10.20 10.21 2kkvA16 TRP 16 HE3 0.03 -0.02 -0.48 -0.04 7.59 7.09 2kkvA16 TRP 16 HZ2 0.02 -0.06 0.00 -0.04 7.44 7.36 2kkvA16 TRP 16 HZ3 0.01 -0.02 -0.08 -0.04 7.13 7.01 2kkvA16 TRP 16 HH2 0.04 -0.02 -0.05 -0.04 7.19 7.12 2kkvA16 HIS 17 H -1.01 0.53 -0.14 -0.55 8.41 7.25 2kkvA16 HIS 17 HA -0.28 0.01 0.40 -0.75 4.63 4.00 2kkvA16 HIS 17 HB2 -0.96 0.02 -0.06 -0.04 3.26 2.21 2kkvA16 HIS 17 HB3 -0.55 -0.06 0.22 -0.04 3.20 2.78 2kkvA16 HIS 17 HD2 -0.01 -0.03 -0.42 -0.04 6.97 6.47 2kkvA16 HIS 17 HE1 -0.11 -0.03 -0.04 -0.04 7.75 7.52 2kkvA16 GLU 18 H -0.12 0.76 -0.26 -0.55 8.60 8.43 2kkvA16 GLU 18 HA 0.10 -0.06 0.34 -0.75 4.29 3.91 2kkvA16 GLU 18 HB2 -0.03 0.23 0.07 -0.04 2.09 2.32 2kkvA16 GLU 18 HB3 0.04 -0.10 0.06 -0.04 1.99 1.95 2kkvA16 GLU 18 HG2 -0.11 -0.17 0.05 -0.04 2.34 2.07 2kkvA16 GLU 18 HG3 -0.22 0.29 0.07 -0.04 2.34 2.44 2kkvA16 SER 19 H 0.13 0.39 -0.76 -0.55 8.46 7.68 2kkvA16 SER 19 HA 0.17 0.12 0.72 -0.75 4.49 4.75 2kkvA16 SER 19 HB2 0.15 0.07 0.08 -0.04 3.95 4.20 2kkvA16 SER 19 HB3 0.12 -0.04 0.12 -0.04 3.93 4.09 2kkvA16 ASN 20 H 0.19 0.38 -0.34 -0.55 8.53 8.22 2kkvA16 ASN 20 HA 0.20 0.08 0.48 -0.75 4.76 4.76 2kkvA16 ASN 20 HB2 0.31 -0.02 0.12 -0.04 2.88 3.25 2kkvA16 ASN 20 HB3 0.15 0.00 0.14 -0.04 2.79 3.03 2kkvA16 ASN 20 HD21 0.07 -0.02 -0.24 -0.04 7.03 6.80 2kkvA16 ASN 20 HD22 0.08 -0.04 -0.09 -0.04 7.74 7.64 2kkvA16 LYS 21 H 0.11 0.07 -0.17 -0.55 8.42 7.88 2kkvA16 LYS 21 HA 0.03 0.20 0.71 -0.75 4.32 4.51 2kkvA16 LYS 21 HB2 -0.03 -0.01 -0.01 -0.04 1.87 1.78 2kkvA16 LYS 21 HB3 0.01 0.08 -0.11 -0.04 1.79 1.73 2kkvA16 LYS 21 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.42 2kkvA16 LYS 21 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.47 2kkvA16 LYS 21 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2kkvA16 LYS 21 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.52 2kkvA16 LYS 21 HE2 -0.10 -0.00 -0.05 -0.04 2.99 2.80 2kkvA16 LYS 21 HE3 -0.06 0.03 -0.05 -0.04 2.99 2.87 2kkvA16 ARG 22 H 0.02 0.21 0.14 -0.55 8.46 8.28 2kkvA16 ARG 22 HA -0.07 0.14 0.55 -0.75 4.34 4.20 2kkvA16 ARG 22 HB2 -0.24 0.14 -0.22 -0.04 1.90 1.54 2kkvA16 ARG 22 HB3 -0.24 -0.05 -0.11 -0.04 1.80 1.37 2kkvA16 ARG 22 HG2 -0.88 0.13 -0.02 -0.04 1.67 0.87 2kkvA16 ARG 22 HG3 -1.20 -0.02 0.15 -0.04 1.67 0.56 2kkvA16 ARG 22 HD2 -0.61 -0.01 0.02 -0.04 3.22 2.57 2kkvA16 ARG 22 HD3 -0.38 0.02 0.00 -0.04 3.22 2.82 2kkvA16 TRP 23 H -0.32 0.16 0.17 -0.55 7.97 7.43 2kkvA16 TRP 23 HA 0.05 0.06 0.61 -0.75 4.62 4.58 2kkvA16 TRP 23 HB2 0.01 -0.07 0.08 -0.04 3.23 3.21 2kkvA16 TRP 23 HB3 0.01 0.12 0.15 -0.04 3.23 3.47 2kkvA16 TRP 23 HD1 0.01 -0.04 -0.05 -0.04 7.22 7.10 2kkvA16 TRP 23 HE1 0.01 0.00 0.03 -0.04 10.20 10.20 2kkvA16 TRP 23 HE3 0.02 0.07 0.10 -0.04 7.59 7.74 2kkvA16 TRP 23 HZ2 0.01 -0.00 0.04 -0.04 7.44 7.44 2kkvA16 TRP 23 HZ3 0.01 0.06 0.05 -0.04 7.13 7.21 2kkvA16 TRP 23 HH2 0.01 0.01 0.04 -0.04 7.19 7.21 2kkvA16 SER 24 H 0.23 0.12 0.24 -0.55 8.46 8.49 2kkvA16 SER 24 HA 0.13 0.07 0.38 -0.75 4.49 4.31 2kkvA16 SER 24 HB2 -0.06 0.28 -0.12 -0.04 3.95 4.01 2kkvA16 SER 24 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 2kkvA16 GLU 25 H 0.15 0.21 0.19 -0.55 8.60 8.60 2kkvA16 GLU 25 HA 0.02 0.10 0.17 -0.75 4.29 3.84 2kkvA16 GLU 25 HB2 0.02 0.03 0.16 -0.04 2.09 2.25 2kkvA16 GLU 25 HB3 -0.08 0.07 0.03 -0.04 1.99 1.97 2kkvA16 GLU 25 HG2 0.03 -0.07 0.12 -0.04 2.34 2.37 2kkvA16 GLU 25 HG3 -0.12 0.10 0.05 -0.04 2.34 2.33 2kkvA16 ASP 26 H 0.07 0.10 -0.32 -0.55 8.40 7.70 2kkvA16 ASP 26 HA -0.01 0.08 0.37 -0.75 4.63 4.32 2kkvA16 ASP 26 HB2 0.06 0.04 0.04 -0.04 2.71 2.80 2kkvA16 ASP 26 HB3 0.03 0.03 0.03 -0.04 2.70 2.75 2kkvA16 HIS 27 H 0.17 0.47 -0.25 -0.55 8.41 8.25 2kkvA16 HIS 27 HA 0.01 0.03 0.39 -0.75 4.63 4.31 2kkvA16 HIS 27 HB2 0.01 -0.03 0.07 -0.04 3.26 3.28 2kkvA16 HIS 27 HB3 0.01 0.09 0.12 -0.04 3.20 3.37 2kkvA16 HIS 27 HD2 0.02 -0.06 -0.19 -0.04 6.97 6.70 2kkvA16 HIS 27 HE1 0.16 -0.01 -0.13 -0.04 7.75 7.73 2kkvA16 ARG 28 H -0.40 0.69 -0.30 -0.55 8.46 7.90 2kkvA16 ARG 28 HA -0.21 0.01 0.24 -0.75 4.34 3.62 2kkvA16 ARG 28 HB2 -0.06 -0.04 0.04 -0.04 1.90 1.80 2kkvA16 ARG 28 HB3 -0.27 0.02 0.13 -0.04 1.80 1.64 2kkvA16 ARG 28 HG2 -0.12 0.13 0.10 -0.04 1.67 1.74 2kkvA16 ARG 28 HG3 -0.07 -0.03 -0.17 -0.04 1.67 1.36 2kkvA16 ARG 28 HD2 -0.16 -0.03 0.02 -0.04 3.22 3.01 2kkvA16 ARG 28 HD3 -0.09 0.02 -0.04 -0.04 3.22 3.07 2kkvA16 SER 29 H -0.05 0.36 -0.26 -0.55 8.46 7.96 2kkvA16 SER 29 HA -0.00 0.07 0.40 -0.75 4.49 4.21 2kkvA16 SER 29 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 2kkvA16 SER 29 HB3 -0.00 0.08 0.08 -0.04 3.93 4.04 2kkvA16 ARG 30 H 0.01 0.25 -0.19 -0.55 8.46 7.98 2kkvA16 ARG 30 HA 0.03 0.10 0.54 -0.75 4.34 4.25 2kkvA16 ARG 30 HB2 0.03 -0.01 0.10 -0.04 1.90 1.99 2kkvA16 ARG 30 HB3 0.06 0.12 0.20 -0.04 1.80 2.13 2kkvA16 ARG 30 HG2 0.03 -0.01 -0.15 -0.04 1.67 1.50 2kkvA16 ARG 30 HG3 0.02 -0.01 0.05 -0.04 1.67 1.70 2kkvA16 ARG 30 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 2kkvA16 ARG 30 HD3 0.04 -0.00 0.00 -0.04 3.22 3.22 2kkvA16 VAL 31 H 0.05 0.68 0.01 -0.55 8.24 8.43 2kkvA16 VAL 31 HA 0.08 0.05 0.42 -0.75 4.13 3.93 2kkvA16 VAL 31 HB 0.10 0.08 0.01 -0.04 2.12 2.28 2kkvA16 VAL 31 HG13 0.16 -0.02 0.01 -0.04 0.97 1.07 2kkvA16 VAL 31 HG23 0.20 0.07 -0.02 -0.04 0.95 1.16 2kkvA16 LEU 32 H 0.05 0.26 -0.72 -0.55 8.37 7.41 2kkvA16 LEU 32 HA 0.05 -0.01 0.34 -0.75 4.35 3.97 2kkvA16 LEU 32 HB2 0.03 0.25 0.10 -0.04 1.64 1.98 2kkvA16 LEU 32 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 2kkvA16 LEU 32 HG 0.02 0.32 0.24 -0.04 1.64 2.18 2kkvA16 LEU 32 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 2kkvA16 LEU 32 HD23 0.06 -0.04 0.01 -0.04 0.89 0.87 2kkvA16 ARG 33 H 0.05 0.36 -0.38 -0.55 8.46 7.94 2kkvA16 ARG 33 HA 0.03 0.06 0.34 -0.75 4.34 4.01 2kkvA16 ARG 33 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 2kkvA16 ARG 33 HB3 0.03 0.02 0.11 -0.04 1.80 1.92 2kkvA16 ARG 33 HG2 0.04 0.03 0.06 -0.04 1.67 1.76 2kkvA16 ARG 33 HG3 0.07 -0.05 0.06 -0.04 1.67 1.71 2kkvA16 ARG 33 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.15 2kkvA16 ARG 33 HD3 0.09 0.02 -0.44 -0.04 3.22 2.85 2kkvA16 TYR 34 H 0.15 0.37 -0.28 -0.55 8.29 7.98 2kkvA16 TYR 34 HA -0.00 0.10 0.67 -0.75 4.56 4.57 2kkvA16 TYR 34 HB2 -0.03 -0.02 0.08 -0.04 3.06 3.05 2kkvA16 TYR 34 HB3 -0.01 0.17 0.19 -0.04 2.98 3.29 2kkvA16 TYR 34 HD2 -0.05 0.02 -0.04 -0.04 7.15 7.04 2kkvA16 TYR 34 HE2 -0.30 0.00 -0.06 -0.04 6.85 6.45 2kkvA16 LEU 35 H 0.06 0.45 -0.02 -0.55 8.37 8.32 2kkvA16 LEU 35 HA -0.33 -0.02 0.31 -0.75 4.35 3.55 2kkvA16 LEU 35 HB2 -0.02 0.07 0.17 -0.04 1.64 1.82 2kkvA16 LEU 35 HB3 -0.13 -0.01 -0.00 -0.04 1.64 1.45 2kkvA16 LEU 35 HG 0.14 0.16 -0.17 -0.04 1.64 1.73 2kkvA16 LEU 35 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.88 2kkvA16 LEU 35 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 2kkvA16 GLU 36 H -0.07 0.71 -0.06 -0.55 8.60 8.64 2kkvA16 GLU 36 HA -0.10 0.05 0.28 -0.75 4.29 3.77 2kkvA16 GLU 36 HB2 -0.02 0.05 0.03 -0.04 2.09 2.11 2kkvA16 GLU 36 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 2kkvA16 GLU 36 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 2kkvA16 GLU 36 HG3 0.01 0.27 0.06 -0.04 2.34 2.64 2kkvA16 LEU 37 H -0.13 0.17 -0.59 -0.55 8.37 7.27 2kkvA16 LEU 37 HA -0.06 0.12 0.57 -0.75 4.35 4.23 2kkvA16 LEU 37 HB2 -0.03 0.09 0.14 -0.04 1.64 1.80 2kkvA16 LEU 37 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.52 2kkvA16 LEU 37 HG -0.00 -0.01 -0.02 -0.04 1.64 1.56 2kkvA16 LEU 37 HD13 -0.01 0.06 -0.07 -0.04 0.93 0.88 2kkvA16 LEU 37 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2kkvA16 TYR 38 H -0.25 0.58 0.10 -0.55 8.29 8.17 2kkvA16 TYR 38 HA -0.17 0.09 0.52 -0.75 4.56 4.24 2kkvA16 TYR 38 HB2 -0.37 -0.02 0.08 -0.04 3.06 2.71 2kkvA16 TYR 38 HB3 -0.95 0.03 0.01 -0.04 2.98 2.03 2kkvA16 TYR 38 HD2 -0.08 0.01 -0.08 -0.04 7.15 6.97 2kkvA16 TYR 38 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.82 2kkvA16 ILE 39 H -0.36 0.48 -0.20 -0.55 8.25 7.62 2kkvA16 ILE 39 HA -0.24 0.06 0.90 -0.75 4.18 4.14 2kkvA16 ILE 39 HB -0.70 0.13 0.13 -0.04 1.89 1.41 2kkvA16 ILE 39 HG12 -0.39 -0.03 -0.15 -0.04 1.49 0.88 2kkvA16 ILE 39 HG13 -0.10 -0.05 -0.07 -0.04 1.21 0.95 2kkvA16 ILE 39 HG23 -0.17 -0.02 -0.10 -0.04 0.93 0.60 2kkvA16 ILE 39 HD13 0.10 0.05 -0.21 -0.04 0.88 0.78 2kkvA16 PHE 40 H -0.12 0.12 0.06 -0.55 8.34 7.85 2kkvA16 PHE 40 HA -0.09 -0.02 0.27 -0.75 4.62 4.03 2kkvA16 PHE 40 HB2 -0.15 -0.11 -0.08 -0.04 3.15 2.77 2kkvA16 PHE 40 HB3 -0.22 -0.01 -0.02 -0.04 3.06 2.77 2kkvA16 PHE 40 HD2 -0.15 -0.07 -0.04 -0.04 7.28 6.98 2kkvA16 PHE 40 HE2 0.10 -0.04 -0.07 -0.04 7.38 7.34 2kkvA16 PHE 40 HZ 0.08 -0.10 -0.07 -0.04 7.32 7.20 2kkvA16 PRO 41 HA -0.03 0.45 0.22 -0.51 4.44 4.56 2kkvA16 PRO 41 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.20 2kkvA16 PRO 41 HB3 -0.06 0.45 0.10 -0.04 2.02 2.47 2kkvA16 PRO 41 HG2 0.00 -0.16 0.04 -0.04 2.03 1.87 2kkvA16 PRO 41 HG3 -0.09 0.14 -0.03 -0.04 2.03 2.01 2kkvA16 PRO 41 HD2 -0.03 -0.02 0.02 -0.04 3.68 3.61 2kkvA16 PRO 41 HD3 -0.14 0.20 -0.35 -0.04 3.65 3.31 2kkvA16 HIS 42 H 0.11 0.10 -0.05 -0.55 8.41 8.02 2kkvA16 HIS 42 HA 0.01 0.25 0.79 -0.75 4.63 4.92 2kkvA16 HIS 42 HB2 -0.00 0.03 0.05 -0.04 3.26 3.29 2kkvA16 HIS 42 HB3 0.00 -0.02 0.04 -0.04 3.20 3.18 2kkvA16 HIS 42 HD2 0.00 0.04 0.07 -0.04 6.97 7.04 2kkvA16 HIS 42 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 2kkvA16 ILE 43 H 0.07 0.17 -0.44 -0.55 8.25 7.51 2kkvA16 ILE 43 HA -0.11 0.21 0.82 -0.75 4.18 4.35 2kkvA16 ILE 43 HB -0.08 -0.01 0.19 -0.04 1.89 1.95 2kkvA16 ILE 43 HG12 0.06 -0.12 -0.06 -0.04 1.49 1.33 2kkvA16 ILE 43 HG13 0.09 0.13 -0.11 -0.04 1.21 1.28 2kkvA16 ILE 43 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2kkvA16 ILE 43 HD13 -0.01 0.00 0.05 -0.04 0.88 0.87 2kkvA16 GLY 44 H 0.05 0.24 -0.33 -0.55 8.43 7.84 2kkvA16 GLY 44 HA2 0.03 0.07 0.35 -0.51 4.01 3.94 2kkvA16 GLY 44 HA3 0.18 0.14 0.32 -0.51 4.01 4.14 2kkvA16 SER 45 H -0.08 0.06 -0.72 -0.55 8.46 7.17 2kkvA16 SER 45 HA -0.05 0.15 0.71 -0.75 4.49 4.55 2kkvA16 SER 45 HB2 -0.05 0.01 -0.00 -0.04 3.95 3.86 2kkvA16 SER 45 HB3 -0.08 0.02 -0.03 -0.04 3.93 3.80 2kkvA16 SER 46 H -0.15 0.54 -0.17 -0.55 8.46 8.13 2kkvA16 SER 46 HA -0.05 0.08 0.77 -0.75 4.49 4.53 2kkvA16 SER 46 HB2 -0.19 0.05 0.21 -0.04 3.95 3.97 2kkvA16 SER 46 HB3 -0.08 0.11 0.10 -0.04 3.93 4.02 2kkvA16 ASP 47 H 0.00 0.19 0.16 -0.55 8.40 8.21 2kkvA16 ASP 47 HA 0.04 -0.03 0.71 -0.75 4.63 4.60 2kkvA16 ASP 47 HB2 0.10 -0.02 0.02 -0.04 2.71 2.77 2kkvA16 ASP 47 HB3 0.16 0.24 0.16 -0.04 2.70 3.22 2kkvA16 ILE 48 H 0.13 0.18 -0.03 -0.55 8.25 7.98 2kkvA16 ILE 48 HA 0.29 0.13 0.37 -0.75 4.18 4.22 2kkvA16 ILE 48 HB -0.08 -0.04 0.14 -0.04 1.89 1.88 2kkvA16 ILE 48 HG12 0.04 0.00 -0.03 -0.04 1.49 1.46 2kkvA16 ILE 48 HG13 0.05 -0.02 0.05 -0.04 1.21 1.25 2kkvA16 ILE 48 HG23 -0.03 0.02 -0.20 -0.04 0.93 0.68 2kkvA16 ILE 48 HD13 -0.12 0.02 -0.06 -0.04 0.88 0.67 2kkvA16 ARG 49 H 0.06 0.13 -0.26 -0.55 8.46 7.84 2kkvA16 ARG 49 HA -0.00 0.12 0.48 -0.75 4.34 4.19 2kkvA16 ARG 49 HB2 -0.10 0.07 0.07 -0.04 1.90 1.89 2kkvA16 ARG 49 HB3 -0.09 0.00 0.06 -0.04 1.80 1.73 2kkvA16 ARG 49 HG2 -0.15 -0.02 0.01 -0.04 1.67 1.47 2kkvA16 ARG 49 HG3 0.10 -0.11 -0.00 -0.04 1.67 1.62 2kkvA16 ARG 49 HD2 -0.03 0.10 -0.65 -0.04 3.22 2.59 2kkvA16 ARG 49 HD3 -0.20 0.03 -0.12 -0.04 3.22 2.89 2kkvA16 GLN 50 H 0.05 0.21 -0.86 -0.55 8.47 7.32 2kkvA16 GLN 50 HA 0.02 0.18 0.59 -0.75 4.36 4.38 2kkvA16 GLN 50 HB2 -0.01 0.04 -0.16 -0.04 2.15 1.98 2kkvA16 GLN 50 HB3 0.01 -0.11 0.12 -0.04 2.02 2.01 2kkvA16 GLN 50 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 2kkvA16 GLN 50 HG3 -0.00 -0.04 -0.03 -0.04 2.39 2.28 2kkvA16 GLN 50 HE21 0.01 0.08 -0.30 -0.04 6.97 6.72 2kkvA16 GLN 50 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2kkvA16 LEU 51 H 0.05 0.17 -0.14 -0.55 8.37 7.91 2kkvA16 LEU 51 HA 0.04 0.12 0.60 -0.75 4.35 4.37 2kkvA16 LEU 51 HB2 0.13 0.09 0.08 -0.04 1.64 1.90 2kkvA16 LEU 51 HB3 0.08 -0.03 0.03 -0.04 1.64 1.67 2kkvA16 LEU 51 HG 0.09 -0.04 0.06 -0.04 1.64 1.71 2kkvA16 LEU 51 HD13 0.28 -0.01 0.00 -0.04 0.93 1.16 2kkvA16 LEU 51 HD23 0.08 0.05 -0.11 -0.04 0.89 0.86 2kkvA16 LYS 52 H 0.02 0.10 0.16 -0.55 8.42 8.14 2kkvA16 LYS 52 HA 0.03 0.21 0.66 -0.75 4.32 4.47 2kkvA16 LYS 52 HB2 0.02 0.00 0.10 -0.04 1.87 1.94 2kkvA16 LYS 52 HB3 0.03 -0.15 0.14 -0.04 1.79 1.77 2kkvA16 LYS 52 HG2 -0.01 0.04 -0.11 -0.04 1.46 1.34 2kkvA16 LYS 52 HG3 -0.01 0.12 -0.07 -0.04 1.46 1.46 2kkvA16 LYS 52 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 2kkvA16 LYS 52 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 2kkvA16 LYS 52 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.91 2kkvA16 LYS 52 HE3 -0.04 0.05 0.01 -0.04 2.99 2.97 2kkvA16 THR 53 H 0.09 0.10 0.14 -0.55 8.28 8.06 2kkvA16 THR 53 HA 0.06 0.31 0.51 -0.75 4.39 4.52 2kkvA16 THR 53 HB 0.23 -0.04 0.14 -0.04 4.32 4.61 2kkvA16 THR 53 HG23 0.04 -0.06 0.20 -0.04 1.22 1.36 2kkvA16 SER 54 H 0.02 0.21 0.17 -0.55 8.46 8.32 2kkvA16 SER 54 HA 0.00 0.10 0.22 -0.75 4.49 4.06 2kkvA16 SER 54 HB2 -0.07 0.06 0.15 -0.04 3.95 4.05 2kkvA16 SER 54 HB3 -0.03 0.02 0.15 -0.04 3.93 4.03 2kkvA16 HIS 55 H 0.15 0.11 -0.91 -0.55 8.41 7.21 2kkvA16 HIS 55 HA 0.01 0.14 0.51 -0.75 4.63 4.53 2kkvA16 HIS 55 HB2 0.01 0.01 0.01 -0.04 3.26 3.26 2kkvA16 HIS 55 HB3 0.02 0.06 0.05 -0.04 3.20 3.29 2kkvA16 HIS 55 HD2 0.01 -0.13 -0.04 -0.04 6.97 6.76 2kkvA16 HIS 55 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 2kkvA16 LEU 56 H 0.10 0.43 -0.06 -0.55 8.37 8.28 2kkvA16 LEU 56 HA 0.06 0.10 0.43 -0.75 4.35 4.18 2kkvA16 LEU 56 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.66 2kkvA16 LEU 56 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 2kkvA16 LEU 56 HG 0.04 0.36 0.01 -0.04 1.64 2.01 2kkvA16 LEU 56 HD13 0.02 0.00 -0.29 -0.04 0.93 0.63 2kkvA16 LEU 56 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2kkvA16 LEU 57 H 0.02 0.20 -0.69 -0.55 8.37 7.35 2kkvA16 LEU 57 HA 0.01 0.08 0.48 -0.75 4.35 4.17 2kkvA16 LEU 57 HB2 0.01 -0.05 0.03 -0.04 1.64 1.59 2kkvA16 LEU 57 HB3 -0.01 0.24 0.09 -0.04 1.64 1.92 2kkvA16 LEU 57 HG -0.00 -0.04 -0.05 -0.04 1.64 1.51 2kkvA16 LEU 57 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 2kkvA16 LEU 57 HD23 -0.00 0.02 0.04 -0.04 0.89 0.90 2kkvA16 ALA 58 H 0.02 0.28 -0.35 -0.55 8.40 7.80 2kkvA16 ALA 58 HA -0.01 0.03 0.36 -0.75 4.34 3.96 2kkvA16 ALA 58 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2kkvA16 PRO 59 HA -0.03 0.09 0.43 -0.51 4.44 4.43 2kkvA16 PRO 59 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 2kkvA16 PRO 59 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2kkvA16 PRO 59 HG2 0.10 -0.01 0.03 -0.04 2.03 2.10 2kkvA16 PRO 59 HG3 0.07 0.06 0.04 -0.04 2.03 2.16 2kkvA16 PRO 59 HD2 0.03 0.33 -0.33 -0.04 3.68 3.68 2kkvA16 PRO 59 HD3 0.05 0.22 0.12 -0.04 3.65 4.00 2kkvA16 ILE 60 H -0.02 0.27 -0.53 -0.55 8.25 7.43 2kkvA16 ILE 60 HA -0.09 0.09 0.50 -0.75 4.18 3.92 2kkvA16 ILE 60 HB -0.02 0.21 0.15 -0.04 1.89 2.19 2kkvA16 ILE 60 HG12 -0.01 0.13 0.12 -0.04 1.49 1.69 2kkvA16 ILE 60 HG13 -0.01 -0.02 0.06 -0.04 1.21 1.20 2kkvA16 ILE 60 HG23 -0.05 -0.01 0.11 -0.04 0.93 0.94 2kkvA16 ILE 60 HD13 -0.06 -0.02 0.02 -0.04 0.88 0.77 2kkvA16 LYS 61 H -0.02 0.43 -0.33 -0.55 8.42 7.94 2kkvA16 LYS 61 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 2kkvA16 LYS 61 HB2 -0.01 0.34 0.26 -0.04 1.87 2.42 2kkvA16 LYS 61 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 2kkvA16 LYS 61 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 2kkvA16 LYS 61 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.44 2kkvA16 LYS 61 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 2kkvA16 LYS 61 HD3 0.00 -0.11 0.12 -0.04 1.68 1.65 2kkvA16 LYS 61 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2kkvA16 LYS 61 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2kkvA16 GLU 62 H -0.04 0.34 -0.50 -0.55 8.60 7.85 2kkvA16 GLU 62 HA -0.02 0.04 0.37 -0.75 4.29 3.92 2kkvA16 GLU 62 HB2 -0.04 0.02 0.14 -0.04 2.09 2.16 2kkvA16 GLU 62 HB3 -0.06 0.10 0.13 -0.04 1.99 2.12 2kkvA16 GLU 62 HG2 -0.02 -0.01 -0.18 -0.04 2.34 2.08 2kkvA16 GLU 62 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2kkvA16 VAL 63 H -0.06 0.36 -0.20 -0.55 8.24 7.78 2kkvA16 VAL 63 HA -0.01 0.11 0.43 -0.75 4.13 3.91 2kkvA16 VAL 63 HB -0.18 0.05 0.11 -0.04 2.12 2.06 2kkvA16 VAL 63 HG13 -0.09 0.12 0.02 -0.04 0.97 0.98 2kkvA16 VAL 63 HG23 0.06 -0.01 0.03 -0.04 0.95 0.98 2kkvA16 ASP 64 H -0.01 0.29 -0.21 -0.55 8.40 7.92 2kkvA16 ASP 64 HA 0.06 0.01 0.08 -0.75 4.63 4.03 2kkvA16 ASP 64 HB2 0.03 -0.01 0.12 -0.04 2.71 2.80 2kkvA16 ASP 64 HB3 0.01 0.17 0.21 -0.04 2.70 3.06 2kkvA16 THR 65 H 0.01 0.71 -0.08 -0.55 8.28 8.36 2kkvA16 THR 65 HA 0.01 0.05 0.46 -0.75 4.39 4.15 2kkvA16 THR 65 HB -0.00 0.11 0.06 -0.04 4.32 4.45 2kkvA16 THR 65 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 2kkvA16 SER 66 H 0.02 0.15 -0.70 -0.55 8.46 7.38 2kkvA16 SER 66 HA 0.02 0.10 0.53 -0.75 4.49 4.38 2kkvA16 SER 66 HB2 0.01 0.20 0.14 -0.04 3.95 4.26 2kkvA16 SER 66 HB3 0.03 0.00 0.13 -0.04 3.93 4.06 2kkvA16 GLY 67 H 0.04 0.24 -0.78 -0.55 8.43 7.38 2kkvA16 GLY 67 HA2 0.04 0.00 0.27 -0.51 4.01 3.81 2kkvA16 GLY 67 HA3 0.04 0.16 0.60 -0.51 4.01 4.29 2kkvA16 LYS 68 H 0.06 0.49 -0.14 -0.55 8.42 8.27 2kkvA16 LYS 68 HA 0.06 0.15 0.99 -0.75 4.32 4.77 2kkvA16 LYS 68 HB2 0.07 0.18 0.04 -0.04 1.87 2.12 2kkvA16 LYS 68 HB3 0.07 -0.20 0.16 -0.04 1.79 1.78 2kkvA16 LYS 68 HG2 0.08 -0.06 0.02 -0.04 1.46 1.47 2kkvA16 LYS 68 HG3 0.05 0.05 0.05 -0.04 1.46 1.58 2kkvA16 LYS 68 HD2 0.09 0.01 -0.07 -0.04 1.69 1.68 2kkvA16 LYS 68 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 2kkvA16 LYS 68 HE2 0.05 0.05 -0.19 -0.04 2.99 2.85 2kkvA16 LYS 68 HE3 0.05 -0.16 -0.69 -0.04 2.99 2.16 2kkvA16 HIS 69 H 0.20 0.31 -0.09 -0.55 8.41 8.28 2kkvA16 HIS 69 HA 0.01 0.07 0.53 -0.75 4.63 4.49 2kkvA16 HIS 69 HB2 0.00 0.01 0.10 -0.04 3.26 3.34 2kkvA16 HIS 69 HB3 0.01 0.13 0.10 -0.04 3.20 3.40 2kkvA16 HIS 69 HD2 0.01 0.04 0.03 -0.04 6.97 7.00 2kkvA16 HIS 69 HE1 0.00 0.02 -0.07 -0.04 7.75 7.66 2kkvA16 ASP 70 H -0.23 0.12 -0.17 -0.55 8.40 7.57 2kkvA16 ASP 70 HA -0.39 0.13 0.45 -0.75 4.63 4.07 2kkvA16 ASP 70 HB2 -0.12 -0.01 0.11 -0.04 2.71 2.65 2kkvA16 ASP 70 HB3 -0.12 0.06 -0.01 -0.04 2.70 2.58 2kkvA16 VAL 71 H -0.03 0.14 -0.15 -0.55 8.24 7.65 2kkvA16 VAL 71 HA 0.03 0.07 0.36 -0.75 4.13 3.83 2kkvA16 VAL 71 HB 0.07 0.01 0.08 -0.04 2.12 2.24 2kkvA16 VAL 71 HG13 0.10 0.04 -0.05 -0.04 0.97 1.03 2kkvA16 VAL 71 HG23 0.20 0.01 -0.02 -0.04 0.95 1.10 2kkvA16 ALA 72 H -0.00 0.26 -0.45 -0.55 8.40 7.67 2kkvA16 ALA 72 HA -0.01 0.07 0.42 -0.75 4.34 4.06 2kkvA16 ALA 72 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 2kkvA16 GLN 73 H -0.03 0.37 -0.27 -0.55 8.47 8.00 2kkvA16 GLN 73 HA 0.01 0.05 0.60 -0.75 4.36 4.27 2kkvA16 GLN 73 HB2 -0.05 0.17 0.24 -0.04 2.15 2.47 2kkvA16 GLN 73 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 2kkvA16 GLN 73 HG2 0.02 -0.01 0.08 -0.04 2.40 2.45 2kkvA16 GLN 73 HG3 -0.00 0.02 0.09 -0.04 2.39 2.46 2kkvA16 GLN 73 HE21 0.02 -0.03 0.10 -0.04 6.97 7.02 2kkvA16 GLN 73 HE22 0.02 0.66 0.33 -0.04 7.69 8.66 2kkvA16 ARG 74 H -0.01 0.63 0.02 -0.55 8.46 8.55 2kkvA16 ARG 74 HA 0.01 0.01 0.36 -0.75 4.34 3.97 2kkvA16 ARG 74 HB2 0.03 0.04 0.13 -0.04 1.90 2.07 2kkvA16 ARG 74 HB3 0.03 -0.01 0.02 -0.04 1.80 1.80 2kkvA16 ARG 74 HG2 -0.02 0.30 -0.02 -0.04 1.67 1.89 2kkvA16 ARG 74 HG3 0.00 -0.04 -0.07 -0.04 1.67 1.52 2kkvA16 ARG 74 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 2kkvA16 ARG 74 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2kkvA16 LEU 75 H 0.04 0.62 -0.31 -0.55 8.37 8.17 2kkvA16 LEU 75 HA 0.10 0.04 0.50 -0.75 4.35 4.23 2kkvA16 LEU 75 HB2 0.02 0.11 0.20 -0.04 1.64 1.93 2kkvA16 LEU 75 HB3 0.05 -0.07 0.03 -0.04 1.64 1.61 2kkvA16 LEU 75 HG 0.08 0.22 0.04 -0.04 1.64 1.95 2kkvA16 LEU 75 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 2kkvA16 LEU 75 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.95 2kkvA16 GLN 76 H 0.03 0.48 -0.06 -0.55 8.47 8.38 2kkvA16 GLN 76 HA 0.06 -0.00 0.29 -0.75 4.36 3.95 2kkvA16 GLN 76 HB2 0.03 -0.05 0.01 -0.04 2.15 2.10 2kkvA16 GLN 76 HB3 0.02 0.01 0.14 -0.04 2.02 2.16 2kkvA16 GLN 76 HG2 0.02 0.16 0.44 -0.04 2.40 2.98 2kkvA16 GLN 76 HG3 0.02 -0.01 0.11 -0.04 2.39 2.47 2kkvA16 GLN 76 HE21 0.01 0.20 -0.19 -0.04 6.97 6.96 2kkvA16 GLN 76 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.63 2kkvA16 GLN 77 H 0.03 0.76 -0.06 -0.55 8.47 8.65 2kkvA16 GLN 77 HA 0.02 0.05 0.37 -0.75 4.36 4.05 2kkvA16 GLN 77 HB2 0.01 0.09 0.04 -0.04 2.15 2.25 2kkvA16 GLN 77 HB3 0.00 -0.03 -0.00 -0.04 2.02 1.95 2kkvA16 GLN 77 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 2kkvA16 GLN 77 HG3 0.01 0.09 0.04 -0.04 2.39 2.49 2kkvA16 GLN 77 HE21 0.00 0.03 -0.08 -0.04 6.97 6.88 2kkvA16 GLN 77 HE22 -0.00 -0.02 -0.07 -0.04 7.69 7.56 2kkvA16 ARG 78 H 0.05 0.42 -0.34 -0.55 8.46 8.03 2kkvA16 ARG 78 HA -0.03 0.02 0.50 -0.75 4.34 4.08 2kkvA16 ARG 78 HB2 0.09 0.23 0.18 -0.04 1.90 2.36 2kkvA16 ARG 78 HB3 0.06 -0.10 0.07 -0.04 1.80 1.79 2kkvA16 ARG 78 HG2 -0.04 -0.07 0.05 -0.04 1.67 1.56 2kkvA16 ARG 78 HG3 0.02 0.12 0.11 -0.04 1.67 1.88 2kkvA16 ARG 78 HD2 0.08 -0.06 0.00 -0.04 3.22 3.20 2kkvA16 ARG 78 HD3 0.03 -0.05 0.00 -0.04 3.22 3.17 2kkvA16 VAL 79 H 0.10 0.40 -0.44 -0.55 8.24 7.76 2kkvA16 VAL 79 HA 0.28 -0.01 0.43 -0.75 4.13 4.08 2kkvA16 VAL 79 HB 0.13 0.29 0.15 -0.04 2.12 2.64 2kkvA16 VAL 79 HG13 0.28 -0.04 -0.04 -0.04 0.97 1.12 2kkvA16 VAL 79 HG23 0.20 0.09 0.05 -0.04 0.95 1.24 2kkvA16 THR 80 H 0.06 0.40 -0.34 -0.55 8.28 7.85 2kkvA16 THR 80 HA 0.06 0.00 0.37 -0.75 4.39 4.07 2kkvA16 THR 80 HB 0.02 -0.05 0.05 -0.04 4.32 4.30 2kkvA16 THR 80 HG23 0.03 0.04 0.10 -0.04 1.22 1.35 2kkvA16 ALA 81 H -0.04 0.29 -0.25 -0.55 8.40 7.86 2kkvA16 ALA 81 HA -0.10 0.05 0.48 -0.75 4.34 4.02 2kkvA16 ALA 81 HB3 -0.32 0.05 0.10 -0.04 1.41 1.20 2kkvA16 ILE 82 H 0.02 0.49 -0.12 -0.55 8.25 8.09 2kkvA16 ILE 82 HA 0.53 0.03 0.46 -0.75 4.18 4.44 2kkvA16 ILE 82 HB 0.18 0.14 0.21 -0.04 1.89 2.38 2kkvA16 ILE 82 HG12 0.97 -0.05 0.04 -0.04 1.49 2.41 2kkvA16 ILE 82 HG13 0.24 0.34 0.09 -0.04 1.21 1.84 2kkvA16 ILE 82 HG23 -0.27 -0.04 -0.07 -0.04 0.93 0.50 2kkvA16 ILE 82 HD13 0.42 -0.03 -0.07 -0.04 0.88 1.16 2kkvA16 MET 83 H 0.12 0.74 -0.08 -0.55 8.47 8.70 2kkvA16 MET 83 HA 0.10 0.02 0.39 -0.75 4.52 4.28 2kkvA16 MET 83 HB2 0.15 0.04 0.12 -0.04 2.15 2.43 2kkvA16 MET 83 HB3 0.09 0.09 0.09 -0.04 2.03 2.26 2kkvA16 MET 83 HG2 0.09 -0.06 0.02 -0.04 2.63 2.63 2kkvA16 MET 83 HG3 0.11 0.02 0.10 -0.04 2.56 2.75 2kkvA16 MET 83 HE3 0.07 0.04 0.03 -0.04 2.10 2.20 2kkvA16 ARG 84 H 0.07 0.35 -0.49 -0.55 8.46 7.85 2kkvA16 ARG 84 HA 0.06 -0.02 0.33 -0.75 4.34 3.95 2kkvA16 ARG 84 HB2 0.01 0.31 0.27 -0.04 1.90 2.45 2kkvA16 ARG 84 HB3 0.04 0.06 0.10 -0.04 1.80 1.96 2kkvA16 ARG 84 HG2 0.02 -0.04 0.05 -0.04 1.67 1.66 2kkvA16 ARG 84 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 2kkvA16 ARG 84 HD2 0.04 0.03 -0.07 -0.04 3.22 3.17 2kkvA16 ARG 84 HD3 0.05 -0.09 -0.07 -0.04 3.22 3.06 2kkvA16 TYR 85 H 0.24 0.42 -0.25 -0.55 8.29 8.15 2kkvA16 TYR 85 HA 0.08 0.05 0.39 -0.75 4.56 4.33 2kkvA16 TYR 85 HB2 0.20 0.03 0.12 -0.04 3.06 3.37 2kkvA16 TYR 85 HB3 0.21 0.11 0.07 -0.04 2.98 3.33 2kkvA16 TYR 85 HD2 0.13 0.02 -0.00 -0.04 7.15 7.25 2kkvA16 TYR 85 HE2 0.09 0.00 0.01 -0.04 6.85 6.91 2kkvA16 ALA 86 H 0.19 0.29 -0.34 -0.55 8.40 7.98 2kkvA16 ALA 86 HA 0.32 0.08 0.50 -0.75 4.34 4.49 2kkvA16 ALA 86 HB3 0.15 0.04 0.08 -0.04 1.41 1.64 2kkvA16 VAL 87 H 0.07 0.62 -0.01 -0.55 8.24 8.38 2kkvA16 VAL 87 HA 0.02 -0.17 0.57 -0.75 4.13 3.80 2kkvA16 VAL 87 HB 0.03 0.13 0.14 -0.04 2.12 2.38 2kkvA16 VAL 87 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.85 2kkvA16 VAL 87 HG23 0.05 0.06 0.03 -0.04 0.95 1.05 2kkvA16 GLN 88 H -0.01 0.68 -0.09 -0.55 8.47 8.51 2kkvA16 GLN 88 HA -0.04 0.02 0.41 -0.75 4.36 3.99 2kkvA16 GLN 88 HB2 0.01 0.04 0.12 -0.04 2.15 2.28 2kkvA16 GLN 88 HB3 -0.09 0.11 0.16 -0.04 2.02 2.16 2kkvA16 GLN 88 HG2 -0.03 -0.02 0.06 -0.04 2.40 2.37 2kkvA16 GLN 88 HG3 0.03 -0.04 0.01 -0.04 2.39 2.35 2kkvA16 GLN 88 HE21 -0.10 0.00 -0.28 -0.04 6.97 6.55 2kkvA16 GLN 88 HE22 -0.10 -0.03 -0.14 -0.04 7.69 7.38 2kkvA16 ASN 89 H -0.24 0.32 -0.35 -0.55 8.53 7.71 2kkvA16 ASN 89 HA -0.29 0.12 0.59 -0.75 4.76 4.43 2kkvA16 ASN 89 HB2 -0.73 0.05 0.14 -0.04 2.88 2.30 2kkvA16 ASN 89 HB3 -0.96 -0.03 0.14 -0.04 2.79 1.89 2kkvA16 ASN 89 HD21 -0.81 0.49 0.15 -0.04 7.03 6.82 2kkvA16 ASN 89 HD22 -0.77 -0.08 0.01 -0.04 7.74 6.86 2kkvA16 ASP 90 H -0.17 0.25 -0.85 -0.55 8.40 7.08 2kkvA16 ASP 90 HA -0.07 -0.03 0.34 -0.75 4.63 4.10 2kkvA16 ASP 90 HB2 -0.11 0.05 -0.21 -0.04 2.71 2.40 2kkvA16 ASP 90 HB3 -0.13 0.10 0.01 -0.04 2.70 2.65 2kkvA16 TYR 91 H -0.14 0.48 -0.13 -0.55 8.29 7.95 2kkvA16 TYR 91 HA -0.04 0.11 0.43 -0.75 4.56 4.32 2kkvA16 TYR 91 HB2 -0.03 -0.04 0.07 -0.04 3.06 3.02 2kkvA16 TYR 91 HB3 -0.03 -0.03 0.02 -0.04 2.98 2.90 2kkvA16 TYR 91 HD2 -0.05 -0.04 0.10 -0.04 7.15 7.11 2kkvA16 TYR 91 HE2 -0.10 -0.01 -0.00 -0.04 6.85 6.70 2kkvA16 ILE 92 H 0.07 -0.11 -0.16 -0.55 8.25 7.50 2kkvA16 ILE 92 HA 0.04 0.27 0.89 -0.75 4.18 4.63 2kkvA16 ILE 92 HB 0.03 -0.01 -0.07 -0.04 1.89 1.80 2kkvA16 ILE 92 HG12 0.09 -0.06 -0.05 -0.04 1.49 1.43 2kkvA16 ILE 92 HG13 0.05 -0.17 0.03 -0.04 1.21 1.08 2kkvA16 ILE 92 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 2kkvA16 ILE 92 HD13 0.07 0.03 -0.02 -0.04 0.88 0.91 2kkvA16 ASP 93 H 0.02 -0.09 0.05 -0.55 8.40 7.83 2kkvA16 ASP 93 HA 0.00 0.02 0.35 -0.75 4.63 4.24 2kkvA16 ASP 93 HB2 -0.01 0.03 -0.06 -0.04 2.71 2.62 2kkvA16 ASP 93 HB3 -0.00 0.21 0.09 -0.04 2.70 2.96 2kkvA16 SER 94 H 0.03 0.13 -0.05 -0.55 8.46 8.02 2kkvA16 SER 94 HA 0.02 0.11 0.51 -0.75 4.49 4.38 2kkvA16 SER 94 HB2 0.03 -0.03 -0.15 -0.04 3.95 3.76 2kkvA16 SER 94 HB3 0.02 -0.07 -0.02 -0.04 3.93 3.82 2kkvA16 ASN 95 H 0.02 0.20 -0.03 -0.55 8.53 8.18 2kkvA16 ASN 95 HA 0.04 0.21 0.81 -0.75 4.76 5.07 2kkvA16 ASN 95 HB2 0.02 0.02 0.09 -0.04 2.88 2.98 2kkvA16 ASN 95 HB3 0.03 -0.06 0.02 -0.04 2.79 2.74 2kkvA16 ASN 95 HD21 0.04 -0.05 -0.05 -0.04 7.03 6.93 2kkvA16 ASN 95 HD22 0.03 0.02 -0.08 -0.04 7.74 7.68 2kkvA16 PRO 96 HA 0.03 0.11 0.63 -0.51 4.44 4.71 2kkvA16 PRO 96 HB2 0.05 0.20 -0.53 -0.04 2.28 1.96 2kkvA16 PRO 96 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.97 2kkvA16 PRO 96 HG2 0.04 0.32 -0.28 -0.04 2.03 2.08 2kkvA16 PRO 96 HG3 0.03 0.04 -0.10 -0.04 2.03 1.96 2kkvA16 PRO 96 HD2 0.05 0.11 0.01 -0.04 3.68 3.81 2kkvA16 PRO 96 HD3 0.04 0.17 -0.35 -0.04 3.65 3.47 2kkvA16 ALA 97 H 0.05 0.17 -0.28 -0.55 8.40 7.79 2kkvA16 ALA 97 HA 0.04 0.12 0.63 -0.75 4.34 4.38 2kkvA16 ALA 97 HB3 0.07 0.05 0.01 -0.04 1.41 1.49 2kkvA16 SER 98 H 0.03 0.13 -0.71 -0.55 8.46 7.36 2kkvA16 SER 98 HA 0.02 0.19 0.47 -0.75 4.49 4.42 2kkvA16 SER 98 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 2kkvA16 SER 98 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 2kkvA16 ASP 99 H 0.02 0.07 -0.02 -0.55 8.40 7.92 2kkvA16 ASP 99 HA 0.01 0.21 0.41 -0.75 4.63 4.51 2kkvA16 ASP 99 HB2 0.01 0.03 0.05 -0.04 2.71 2.76 2kkvA16 ASP 99 HB3 0.01 -0.05 0.08 -0.04 2.70 2.70 2kkvA16 MET 100 H 0.01 0.03 -0.25 -0.55 8.47 7.72 2kkvA16 MET 100 HA -0.00 0.08 0.28 -0.75 4.52 4.13 2kkvA16 MET 100 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 2kkvA16 MET 100 HB3 0.00 -0.10 0.10 -0.04 2.03 1.99 2kkvA16 MET 100 HG2 0.03 0.02 -0.08 -0.04 2.63 2.56 2kkvA16 MET 100 HG3 0.02 -0.15 -0.08 -0.04 2.56 2.31 2kkvA16 MET 100 HE3 0.02 -0.02 -0.12 -0.04 2.10 1.94 2kkvA16 ALA 101 H 0.02 0.12 -0.73 -0.55 8.40 7.26 2kkvA16 ALA 101 HA 0.02 0.05 0.56 -0.75 4.34 4.21 2kkvA16 ALA 101 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2kkvA16 GLY 102 H 0.01 0.34 0.13 -0.55 8.43 8.37 2kkvA16 GLY 102 HA2 0.01 0.20 0.90 -0.51 4.01 4.61 2kkvA16 GLY 102 HA3 0.01 0.05 0.19 -0.51 4.01 3.75 2kkvA16 ALA 103 H 0.01 0.22 0.09 -0.55 8.40 8.17 2kkvA16 ALA 103 HA 0.02 0.10 0.63 -0.75 4.34 4.34 2kkvA16 ALA 103 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 2kkvA16 LEU 104 H 0.03 0.37 0.23 -0.55 8.37 8.46 2kkvA16 LEU 104 HA 0.02 0.16 0.60 -0.75 4.35 4.37 2kkvA16 LEU 104 HB2 0.03 0.01 0.15 -0.04 1.64 1.79 2kkvA16 LEU 104 HB3 0.03 0.05 0.08 -0.04 1.64 1.75 2kkvA16 LEU 104 HG 0.07 -0.01 0.15 -0.04 1.64 1.80 2kkvA16 LEU 104 HD13 0.20 0.01 -0.20 -0.04 0.93 0.90 2kkvA16 LEU 104 HD23 0.06 0.01 0.04 -0.04 0.89 0.95 2kkvA16 SER 105 H 0.04 0.02 -0.46 -0.55 8.46 7.51 2kkvA16 SER 105 HA 0.08 0.15 0.61 -0.75 4.49 4.58 2kkvA16 SER 105 HB2 0.07 -0.04 0.05 -0.04 3.95 3.99 2kkvA16 SER 105 HB3 0.03 0.01 0.01 -0.04 3.93 3.95 2kkvA16 THR 106 H 0.02 0.12 -0.83 -0.55 8.28 7.05 2kkvA16 THR 106 HA 0.01 0.11 0.38 -0.75 4.39 4.14 2kkvA16 THR 106 HB 0.01 -0.04 0.07 -0.04 4.32 4.31 2kkvA16 THR 106 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 2kkvA16 THR 107 H 0.02 -0.00 -0.72 -0.55 8.28 7.02 2kkvA16 THR 107 HA 0.00 -0.05 0.50 -0.75 4.39 4.09 2kkvA16 THR 107 HB -0.01 -0.02 -0.03 -0.04 4.32 4.22 2kkvA16 THR 107 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 2kkvA16 LYS 108 H 0.00 0.03 0.15 -0.55 8.42 8.05 2kkvA16 LYS 108 HA 0.01 -0.07 0.34 -0.75 4.32 3.84 2kkvA16 LYS 108 HB2 0.00 0.31 0.15 -0.04 1.87 2.29 2kkvA16 LYS 108 HB3 -0.00 -0.08 0.01 -0.04 1.79 1.68 2kkvA16 LYS 108 HG2 -0.01 -0.10 -0.33 -0.04 1.46 0.97 2kkvA16 LYS 108 HG3 -0.02 0.03 -0.12 -0.04 1.46 1.30 2kkvA16 LYS 108 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.57 2kkvA16 LYS 108 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 2kkvA16 LYS 108 HE2 0.01 -0.03 0.07 -0.04 2.99 3.00 2kkvA16 LYS 108 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 2kkvA16 ALA 109 H 0.02 0.03 -0.03 -0.55 8.40 7.87 2kkvA16 ALA 109 HA 0.00 0.17 0.52 -0.75 4.34 4.28 2kkvA16 ALA 109 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.36 2kkvA16 ARG 110 H 0.00 0.21 0.14 -0.55 8.46 8.27 2kkvA16 ARG 110 HA 0.02 0.18 0.84 -0.75 4.34 4.61 2kkvA16 ARG 110 HB2 -0.05 0.00 0.01 -0.04 1.90 1.82 2kkvA16 ARG 110 HB3 -0.11 -0.06 -0.01 -0.04 1.80 1.57 2kkvA16 ARG 110 HG2 -0.02 0.18 -0.09 -0.04 1.67 1.71 2kkvA16 ARG 110 HG3 -0.05 0.01 -0.04 -0.04 1.67 1.55 2kkvA16 ARG 110 HD2 -0.05 -0.07 -0.03 -0.04 3.22 3.02 2kkvA16 ARG 110 HD3 0.00 -0.02 0.02 -0.04 3.22 3.19 2kkvA16 HIS 111 H 0.10 0.25 0.02 -0.55 8.41 8.24 2kkvA16 HIS 111 HA 0.02 0.19 0.87 -0.75 4.63 4.97 2kkvA16 HIS 111 HB2 0.03 -0.07 -0.04 -0.04 3.26 3.14 2kkvA16 HIS 111 HB3 0.05 0.07 0.14 -0.04 3.20 3.43 2kkvA16 HIS 111 HD2 0.05 0.00 0.05 -0.04 6.97 7.03 2kkvA16 HIS 111 HE1 0.04 -0.00 0.03 -0.04 7.75 7.77 2kkvA16 TYR 112 H -0.15 0.02 -0.30 -0.55 8.29 7.30 2kkvA16 TYR 112 HA -0.01 0.04 0.33 -0.75 4.56 4.15 2kkvA16 TYR 112 HB2 -0.10 0.29 0.28 -0.04 3.06 3.49 2kkvA16 TYR 112 HB3 -0.04 0.07 0.02 -0.04 2.98 2.99 2kkvA16 TYR 112 HD2 -0.14 0.04 -0.17 -0.04 7.15 6.83 2kkvA16 TYR 112 HE2 -0.07 -0.00 -0.03 -0.04 6.85 6.70 2kkvA16 PRO 113 HA 0.08 -0.01 0.54 -0.51 4.44 4.53 2kkvA16 PRO 113 HB2 0.08 0.04 0.08 -0.04 2.28 2.43 2kkvA16 PRO 113 HB3 0.09 0.09 0.11 -0.04 2.02 2.27 2kkvA16 PRO 113 HG2 0.06 0.05 0.09 -0.04 2.03 2.18 2kkvA16 PRO 113 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 2kkvA16 PRO 113 HD2 0.16 0.14 0.17 -0.04 3.68 4.11 2kkvA16 PRO 113 HD3 0.03 0.05 0.17 -0.04 3.65 3.86 2kkvA16 LEU 114 H 0.06 0.12 0.25 -0.55 8.37 8.26 2kkvA16 LEU 114 HA 0.04 0.16 0.59 -0.75 4.35 4.39 2kkvA16 LEU 114 HB2 0.03 -0.02 0.10 -0.04 1.64 1.71 2kkvA16 LEU 114 HB3 0.07 0.10 0.06 -0.04 1.64 1.83 2kkvA16 LEU 114 HG 0.05 -0.07 0.15 -0.04 1.64 1.73 2kkvA16 LEU 114 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 2kkvA16 LEU 114 HD23 0.06 0.01 0.02 -0.04 0.89 0.95 2kkvA16 GLU 115 H 0.01 0.04 -0.02 -0.55 8.60 8.09 2kkvA16 GLU 115 HA -0.12 0.18 0.84 -0.75 4.29 4.44 2kkvA16 GLU 115 HB2 -0.08 -0.02 -0.11 -0.04 2.09 1.84 2kkvA16 GLU 115 HB3 -0.15 -0.01 -0.00 -0.04 1.99 1.78 2kkvA16 GLU 115 HG2 -0.16 -0.03 0.00 -0.04 2.34 2.11 2kkvA16 GLU 115 HG3 -0.35 0.16 0.03 -0.04 2.34 2.13 2kkvA16 HIS 116 H -0.46 0.13 0.11 -0.55 8.41 7.65 2kkvA16 HIS 116 HA -0.05 0.17 0.77 -0.75 4.63 4.77 2kkvA16 HIS 116 HB2 -0.08 0.03 0.08 -0.04 3.26 3.26 2kkvA16 HIS 116 HB3 -0.06 0.03 -0.01 -0.04 3.20 3.12 2kkvA16 HIS 116 HD2 -0.29 0.00 -0.37 -0.04 6.97 6.27 2kkvA16 HIS 116 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.68 2kkvA16 HIS 117 H 0.17 0.18 0.17 -0.55 8.41 8.38 2kkvA16 HIS 117 HA 0.13 0.21 0.88 -0.75 4.63 5.09 2kkvA16 HIS 117 HB2 0.07 0.00 -0.02 -0.04 3.26 3.27 2kkvA16 HIS 117 HB3 0.11 0.00 -0.02 -0.04 3.20 3.24 2kkvA16 HIS 117 HD2 0.06 -0.01 -0.02 -0.04 6.97 6.96 2kkvA16 HIS 117 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 2kkvA16 HIS 118 H 0.39 0.19 0.07 -0.55 8.41 8.51 2kkvA16 HIS 118 HA 0.15 0.15 0.76 -0.75 4.63 4.94 2kkvA16 HIS 118 HB2 0.11 0.01 0.22 -0.04 3.26 3.56 2kkvA16 HIS 118 HB3 0.09 0.02 0.08 -0.04 3.20 3.34 2kkvA16 HIS 118 HD2 0.10 -0.01 -0.01 -0.04 6.97 7.01 2kkvA16 HIS 118 HE1 0.08 0.01 -0.03 -0.04 7.75 7.76 2kkvA16 HIS 119 H 0.21 0.29 0.01 -0.55 8.41 8.37 2kkvA16 HIS 119 HA 0.11 0.05 0.32 -0.75 4.63 4.36 2kkvA16 HIS 119 HB2 0.10 0.17 -0.11 -0.04 3.26 3.38 2kkvA16 HIS 119 HB3 0.09 -0.02 0.04 -0.04 3.20 3.27 2kkvA16 HIS 119 HD2 0.08 -0.02 0.02 -0.04 6.97 7.00 2kkvA16 HIS 119 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74 2kkvA16 HIS 120 H 0.14 0.24 0.13 -0.55 8.41 8.38 2kkvA16 HIS 120 HA 0.08 0.02 0.37 -0.75 4.63 4.34 2kkvA16 HIS 120 HB2 0.09 0.24 0.01 -0.04 3.26 3.56 2kkvA16 HIS 120 HB3 0.04 -0.00 -0.05 -0.04 3.20 3.14 2kkvA16 HIS 120 HD2 0.06 0.04 0.09 -0.04 6.97 7.12 2kkvA16 HIS 120 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.74 2kkvA16 HIS 121 H -0.49 0.12 0.05 -0.55 8.41 7.55 2kkvA16 HIS 121 HA -0.04 0.22 0.44 -0.75 4.63 4.49 2kkvA16 HIS 121 HB2 -0.07 0.04 -0.13 -0.04 3.26 3.07 2kkvA16 HIS 121 HB3 -0.12 0.01 0.04 -0.04 3.20 3.08 2kkvA16 HIS 121 HD2 -0.05 -0.00 0.03 -0.04 6.97 6.90 2kkvA16 HIS 121 HE1 -0.01 0.00 0.02 -0.04 7.75 7.71