============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 4 1.000 -0.138 -0.107 -0.124 -99.200 -91.000 TYR 5 0.840 -8.316 -3.661 -1.634 -99.200 -91.000 HIS 6 0.900 -10.552 1.454 0.138 -99.200 -91.000 TYR 7 0.840 -1.868 4.853 -4.587 -99.200 -91.000 TYR 11 0.840 -1.055 2.075 -9.760 -99.200 -91.000 HIS 13 0.900 -8.139 -6.909 -10.405 -99.200 -91.000 PHE 23 1.000 2.307 -6.327 -4.029 -99.200 -91.000 TYR 28 0.840 -9.761 -7.546 -6.832 -99.200 -91.000 HIS 31 0.900 -8.920 -14.197 1.149 -99.200 -91.000 PHE 33 1.000 -3.453 -4.843 1.591 -99.200 -91.000 TYR 40 0.840 7.473 -0.124 6.727 -99.200 -91.000 HIS 41 0.900 6.250 0.304 12.249 -99.200 -91.000 TYR 46 0.840 -1.376 -10.597 6.384 -99.200 -91.000 TYR 53 0.840 1.081 -10.942 -1.268 -99.200 -91.000 HIS 55 0.900 9.508 -16.504 -2.743 -99.200 -91.000 PHE 60 1.000 4.897 -3.268 1.671 -99.200 -91.000 TRP 64 1.040 5.009 2.525 3.204 -99.200 -91.000 TRP6 64 1.020 3.010 1.559 4.106 -99.200 -91.000 TYR 67 0.840 -0.128 5.043 1.607 -99.200 -91.000 HIS 72 0.900 5.470 12.880 4.180 -99.200 -91.000 HIS 77 0.900 -3.787 17.767 9.180 -99.200 -91.000 HIS 78 0.900 1.735 20.914 14.343 -99.200 -91.000 HIS 79 0.900 -4.842 18.995 14.861 -99.200 -91.000 HIS 80 0.900 -2.198 21.067 21.295 -99.200 -91.000 HIS 81 0.900 -1.491 27.224 15.822 -99.200 -91.000 HIS 82 0.900 5.450 26.942 15.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fj6A7 MET 1 HA 0.06 -0.01 0.14 -0.75 4.52 3.94 2fj6A7 MET 1 HB2 0.09 0.02 0.13 -0.04 2.15 2.35 2fj6A7 MET 1 HB3 0.09 -0.02 0.06 -0.04 2.03 2.13 2fj6A7 MET 1 HG2 0.13 -0.07 -0.18 -0.04 2.63 2.47 2fj6A7 MET 1 HG3 0.21 0.03 -0.05 -0.04 2.56 2.71 2fj6A7 MET 1 HE3 0.16 -0.00 0.03 -0.04 2.10 2.25 2fj6A7 LYS 2 H 0.05 0.18 0.04 -0.55 8.42 8.13 2fj6A7 LYS 2 HA 0.06 -0.07 0.40 -0.75 4.32 3.96 2fj6A7 LYS 2 HB2 0.01 -0.02 -0.35 -0.04 1.87 1.47 2fj6A7 LYS 2 HB3 0.11 0.08 0.25 -0.04 1.79 2.19 2fj6A7 LYS 2 HG2 0.14 -0.02 -0.07 -0.04 1.46 1.46 2fj6A7 LYS 2 HG3 0.08 -0.04 0.02 -0.04 1.46 1.48 2fj6A7 LYS 2 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.60 2fj6A7 LYS 2 HD3 -0.10 0.03 -0.07 -0.04 1.68 1.50 2fj6A7 LYS 2 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 2fj6A7 LYS 2 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.82 2fj6A7 SER 3 H 0.03 0.10 0.11 -0.55 8.46 8.15 2fj6A7 SER 3 HA 0.19 0.07 0.41 -0.75 4.49 4.40 2fj6A7 SER 3 HB2 0.09 0.23 0.19 -0.04 3.95 4.42 2fj6A7 SER 3 HB3 -0.18 -0.00 0.20 -0.04 3.93 3.90 2fj6A7 PHE 4 H 0.31 0.17 0.16 -0.55 8.34 8.43 2fj6A7 PHE 4 HA -0.01 0.14 0.37 -0.75 4.62 4.37 2fj6A7 PHE 4 HB2 -0.15 0.02 0.11 -0.04 3.15 3.10 2fj6A7 PHE 4 HB3 0.42 -0.00 0.02 -0.04 3.06 3.46 2fj6A7 PHE 4 HD2 -0.48 0.02 -0.21 -0.04 7.28 6.57 2fj6A7 PHE 4 HE2 0.11 0.02 -0.11 -0.04 7.38 7.36 2fj6A7 PHE 4 HZ 0.20 -0.01 -0.12 -0.04 7.32 7.35 2fj6A7 TYR 5 H 0.61 0.10 -0.22 -0.55 8.29 8.22 2fj6A7 TYR 5 HA -0.09 0.13 0.29 -0.75 4.56 4.13 2fj6A7 TYR 5 HB2 0.07 -0.00 -0.04 -0.04 3.06 3.04 2fj6A7 TYR 5 HB3 0.31 -0.03 0.02 -0.04 2.98 3.24 2fj6A7 TYR 5 HD2 -0.25 -0.04 -0.13 -0.04 7.15 6.69 2fj6A7 TYR 5 HE2 -0.06 0.03 -0.10 -0.04 6.85 6.69 2fj6A7 HIS 6 H 0.49 0.04 -0.36 -0.55 8.41 8.03 2fj6A7 HIS 6 HA -0.13 0.11 0.38 -0.75 4.63 4.23 2fj6A7 HIS 6 HB2 0.12 0.04 0.13 -0.04 3.26 3.51 2fj6A7 HIS 6 HB3 0.06 0.05 -0.04 -0.04 3.20 3.23 2fj6A7 HIS 6 HD2 0.08 0.03 -0.00 -0.04 6.97 7.03 2fj6A7 HIS 6 HE1 0.23 0.02 -0.06 -0.04 7.75 7.89 2fj6A7 TYR 7 H 0.24 0.63 -0.12 -0.55 8.29 8.49 2fj6A7 TYR 7 HA 0.02 0.05 0.36 -0.75 4.56 4.23 2fj6A7 TYR 7 HB2 0.05 0.01 0.02 -0.04 3.06 3.10 2fj6A7 TYR 7 HB3 -0.11 0.04 0.11 -0.04 2.98 2.98 2fj6A7 TYR 7 HD2 -0.15 -0.02 -0.01 -0.04 7.15 6.93 2fj6A7 TYR 7 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.67 2fj6A7 LEU 8 H -0.20 0.59 -0.20 -0.55 8.37 8.01 2fj6A7 LEU 8 HA -0.44 -0.01 0.31 -0.75 4.35 3.47 2fj6A7 LEU 8 HB2 -0.33 0.07 0.08 -0.04 1.64 1.42 2fj6A7 LEU 8 HB3 -0.15 0.09 -0.03 -0.04 1.64 1.51 2fj6A7 LEU 8 HG -0.01 0.03 0.04 -0.04 1.64 1.65 2fj6A7 LEU 8 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.76 2fj6A7 LEU 8 HD23 0.29 -0.01 -0.12 -0.04 0.89 1.01 2fj6A7 LEU 9 H -0.26 0.17 -0.85 -0.55 8.37 6.89 2fj6A7 LEU 9 HA -0.24 -0.00 0.29 -0.75 4.35 3.64 2fj6A7 LEU 9 HB2 -0.36 0.02 0.29 -0.04 1.64 1.54 2fj6A7 LEU 9 HB3 -0.20 -0.06 -0.03 -0.04 1.64 1.31 2fj6A7 LEU 9 HG -0.97 0.03 -0.03 -0.04 1.64 0.63 2fj6A7 LEU 9 HD13 -0.31 -0.04 -0.05 -0.04 0.93 0.49 2fj6A7 LEU 9 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 2fj6A7 LYS 10 H -0.14 0.56 -0.43 -0.55 8.42 7.85 2fj6A7 LYS 10 HA -0.13 0.01 0.45 -0.75 4.32 3.90 2fj6A7 LYS 10 HB2 -0.05 -0.03 0.12 -0.04 1.87 1.87 2fj6A7 LYS 10 HB3 -0.15 0.10 0.06 -0.04 1.79 1.76 2fj6A7 LYS 10 HG2 -0.29 -0.02 -0.02 -0.04 1.46 1.09 2fj6A7 LYS 10 HG3 -0.13 -0.03 0.12 -0.04 1.46 1.38 2fj6A7 LYS 10 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 2fj6A7 LYS 10 HD3 0.01 0.01 0.00 -0.04 1.68 1.65 2fj6A7 LYS 10 HE2 -0.11 -0.01 -0.01 -0.04 2.99 2.82 2fj6A7 LYS 10 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 2fj6A7 TYR 11 H -0.01 0.47 -0.56 -0.55 8.29 7.64 2fj6A7 TYR 11 HA -0.11 0.09 0.66 -0.75 4.56 4.45 2fj6A7 TYR 11 HB2 -0.16 0.15 0.16 -0.04 3.06 3.17 2fj6A7 TYR 11 HB3 -0.05 -0.06 0.20 -0.04 2.98 3.02 2fj6A7 TYR 11 HD2 -0.26 0.02 -0.06 -0.04 7.15 6.81 2fj6A7 TYR 11 HE2 -0.12 -0.05 -0.07 -0.04 6.85 6.57 2fj6A7 ARG 12 H -0.14 0.22 -0.80 -0.55 8.46 7.18 2fj6A7 ARG 12 HA -0.17 -0.01 0.23 -0.75 4.34 3.64 2fj6A7 ARG 12 HB2 -0.22 0.03 -0.03 -0.04 1.90 1.64 2fj6A7 ARG 12 HB3 -0.48 -0.11 0.02 -0.04 1.80 1.19 2fj6A7 ARG 12 HG2 -0.25 0.02 0.10 -0.04 1.67 1.49 2fj6A7 ARG 12 HG3 -0.18 0.11 0.08 -0.04 1.67 1.63 2fj6A7 ARG 12 HD2 -0.17 -0.03 0.02 -0.04 3.22 3.01 2fj6A7 ARG 12 HD3 -0.20 -0.02 0.01 -0.04 3.22 2.97 2fj6A7 HIS 13 H -0.96 0.04 0.08 -0.55 8.41 7.03 2fj6A7 HIS 13 HA -0.03 0.08 0.41 -0.75 4.63 4.34 2fj6A7 HIS 13 HB2 -0.06 -0.04 -0.02 -0.04 3.26 3.10 2fj6A7 HIS 13 HB3 -0.04 -0.06 0.11 -0.04 3.20 3.17 2fj6A7 HIS 13 HD2 -0.16 -0.04 0.04 -0.04 6.97 6.77 2fj6A7 HIS 13 HE1 -1.75 0.03 0.02 -0.04 7.75 6.00 2fj6A7 PRO 14 HA -0.04 -0.08 0.32 -0.51 4.44 4.13 2fj6A7 PRO 14 HB2 -0.14 0.06 -0.01 -0.04 2.28 2.15 2fj6A7 PRO 14 HB3 -0.09 -0.00 0.03 -0.04 2.02 1.92 2fj6A7 PRO 14 HG2 -0.30 0.04 0.02 -0.04 2.03 1.75 2fj6A7 PRO 14 HG3 -0.17 0.02 0.06 -0.04 2.03 1.91 2fj6A7 PRO 14 HD2 -0.88 -0.05 0.10 -0.04 3.68 2.82 2fj6A7 PRO 14 HD3 -0.33 0.10 0.13 -0.04 3.65 3.51 2fj6A7 LYS 15 H -0.01 -0.01 0.16 -0.55 8.42 8.01 2fj6A7 LYS 15 HA -0.01 -0.04 0.36 -0.75 4.32 3.88 2fj6A7 LYS 15 HB2 -0.03 -0.12 -0.25 -0.04 1.87 1.43 2fj6A7 LYS 15 HB3 -0.04 0.17 0.29 -0.04 1.79 2.17 2fj6A7 LYS 15 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 2fj6A7 LYS 15 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.40 2fj6A7 LYS 15 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 2fj6A7 LYS 15 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2fj6A7 LYS 15 HE2 -0.04 0.09 0.04 -0.04 2.99 3.04 2fj6A7 LYS 15 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 2fj6A7 PRO 16 HA 0.04 0.12 0.38 -0.51 4.44 4.46 2fj6A7 PRO 16 HB2 0.04 -0.08 -0.11 -0.04 2.28 2.10 2fj6A7 PRO 16 HB3 0.05 0.14 -0.02 -0.04 2.02 2.15 2fj6A7 PRO 16 HG2 0.03 -0.03 0.02 -0.04 2.03 2.00 2fj6A7 PRO 16 HG3 0.04 0.00 0.02 -0.04 2.03 2.04 2fj6A7 PRO 16 HD2 0.01 -0.03 0.21 -0.04 3.68 3.83 2fj6A7 PRO 16 HD3 0.02 0.24 0.11 -0.04 3.65 3.97 2fj6A7 LYS 17 H 0.06 0.02 0.12 -0.55 8.42 8.06 2fj6A7 LYS 17 HA 0.03 0.17 0.70 -0.75 4.32 4.47 2fj6A7 LYS 17 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 2fj6A7 LYS 17 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.72 2fj6A7 LYS 17 HG2 0.01 0.00 0.05 -0.04 1.46 1.49 2fj6A7 LYS 17 HG3 0.01 0.21 -0.55 -0.04 1.46 1.08 2fj6A7 LYS 17 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.56 2fj6A7 LYS 17 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 2fj6A7 LYS 17 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2fj6A7 LYS 17 HE3 -0.00 0.19 -0.05 -0.04 2.99 3.09 2fj6A7 ASP 18 H 0.07 0.13 0.20 -0.55 8.40 8.25 2fj6A7 ASP 18 HA 0.05 0.20 0.61 -0.75 4.63 4.73 2fj6A7 ASP 18 HB2 0.07 0.12 0.17 -0.04 2.71 3.03 2fj6A7 ASP 18 HB3 0.08 -0.17 0.06 -0.04 2.70 2.63 2fj6A7 SER 19 H 0.05 0.22 0.20 -0.55 8.46 8.38 2fj6A7 SER 19 HA 0.07 0.14 0.39 -0.75 4.49 4.34 2fj6A7 SER 19 HB2 0.07 0.04 0.04 -0.04 3.95 4.06 2fj6A7 SER 19 HB3 0.05 0.08 0.15 -0.04 3.93 4.18 2fj6A7 ILE 20 H 0.05 0.09 -0.15 -0.55 8.25 7.69 2fj6A7 ILE 20 HA 0.06 0.09 0.38 -0.75 4.18 3.95 2fj6A7 ILE 20 HB -0.03 -0.02 0.08 -0.04 1.89 1.88 2fj6A7 ILE 20 HG12 -0.27 0.06 -0.02 -0.04 1.49 1.22 2fj6A7 ILE 20 HG13 -0.09 -0.01 0.05 -0.04 1.21 1.12 2fj6A7 ILE 20 HG23 -0.10 -0.02 -0.13 -0.04 0.93 0.63 2fj6A7 ILE 20 HD13 -0.20 0.01 -0.01 -0.04 0.88 0.64 2fj6A7 SER 21 H 0.09 -0.01 -0.45 -0.55 8.46 7.55 2fj6A7 SER 21 HA 0.19 0.20 0.44 -0.75 4.49 4.57 2fj6A7 SER 21 HB2 0.13 -0.17 0.20 -0.04 3.95 4.07 2fj6A7 SER 21 HB3 0.09 -0.05 0.13 -0.04 3.93 4.06 2fj6A7 GLU 22 H 0.10 0.50 -0.10 -0.55 8.60 8.56 2fj6A7 GLU 22 HA 0.07 0.05 0.36 -0.75 4.29 4.01 2fj6A7 GLU 22 HB2 0.09 0.08 0.09 -0.04 2.09 2.31 2fj6A7 GLU 22 HB3 0.05 -0.02 0.02 -0.04 1.99 2.00 2fj6A7 GLU 22 HG2 0.06 -0.06 -0.10 -0.04 2.34 2.19 2fj6A7 GLU 22 HG3 0.07 0.07 -0.17 -0.04 2.34 2.27 2fj6A7 PHE 23 H 0.23 0.43 -0.33 -0.55 8.34 8.12 2fj6A7 PHE 23 HA 0.03 -0.01 0.38 -0.75 4.62 4.27 2fj6A7 PHE 23 HB2 0.08 -0.00 0.09 -0.04 3.15 3.27 2fj6A7 PHE 23 HB3 0.09 0.21 0.12 -0.04 3.06 3.43 2fj6A7 PHE 23 HD2 0.15 0.05 -0.17 -0.04 7.28 7.28 2fj6A7 PHE 23 HE2 0.35 0.02 -0.05 -0.04 7.38 7.65 2fj6A7 PHE 23 HZ 0.48 -0.02 -0.04 -0.04 7.32 7.70 2fj6A7 ALA 24 H 0.24 0.44 -0.25 -0.55 8.40 8.29 2fj6A7 ALA 24 HA 0.23 -0.08 0.32 -0.75 4.34 4.05 2fj6A7 ALA 24 HB3 0.15 0.06 0.11 -0.04 1.41 1.69 2fj6A7 ASN 25 H 0.09 0.43 -0.24 -0.55 8.53 8.27 2fj6A7 ASN 25 HA 0.04 -0.02 0.36 -0.75 4.76 4.40 2fj6A7 ASN 25 HB2 0.02 0.12 0.15 -0.04 2.88 3.12 2fj6A7 ASN 25 HB3 0.02 -0.08 0.03 -0.04 2.79 2.72 2fj6A7 ASN 25 HD21 0.10 -0.11 -0.03 -0.04 7.03 6.96 2fj6A7 ASN 25 HD22 0.08 0.39 0.06 -0.04 7.74 8.23 2fj6A7 GLN 26 H -0.07 0.44 -0.17 -0.55 8.47 8.12 2fj6A7 GLN 26 HA -0.09 0.02 0.42 -0.75 4.36 3.94 2fj6A7 GLN 26 HB2 -0.21 0.02 0.10 -0.04 2.15 2.02 2fj6A7 GLN 26 HB3 -0.48 0.08 0.13 -0.04 2.02 1.71 2fj6A7 GLN 26 HG2 -0.25 -0.05 -0.17 -0.04 2.40 1.90 2fj6A7 GLN 26 HG3 -0.22 -0.02 -0.00 -0.04 2.39 2.11 2fj6A7 GLN 26 HE21 -0.47 0.13 -0.07 -0.04 6.97 6.51 2fj6A7 GLN 26 HE22 -0.28 -0.03 -0.04 -0.04 7.69 7.30 2fj6A7 ALA 27 H -0.19 0.83 0.00 -0.55 8.40 8.50 2fj6A7 ALA 27 HA 0.17 -0.06 0.36 -0.75 4.34 4.05 2fj6A7 ALA 27 HB3 0.09 0.00 0.02 -0.04 1.41 1.48 2fj6A7 TYR 28 H 0.13 0.61 -0.42 -0.55 8.29 8.06 2fj6A7 TYR 28 HA 0.19 -0.01 0.33 -0.75 4.56 4.32 2fj6A7 TYR 28 HB2 0.02 0.06 0.06 -0.04 3.06 3.16 2fj6A7 TYR 28 HB3 -0.30 0.21 0.10 -0.04 2.98 2.94 2fj6A7 TYR 28 HD2 -0.13 0.03 -0.07 -0.04 7.15 6.94 2fj6A7 TYR 28 HE2 0.09 -0.03 -0.01 -0.04 6.85 6.86 2fj6A7 GLU 29 H -0.02 0.45 -0.45 -0.55 8.60 8.04 2fj6A7 GLU 29 HA -0.22 0.07 0.55 -0.75 4.29 3.93 2fj6A7 GLU 29 HB2 -0.07 0.08 0.06 -0.04 2.09 2.11 2fj6A7 GLU 29 HB3 -0.09 -0.10 0.14 -0.04 1.99 1.90 2fj6A7 GLU 29 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 2fj6A7 GLU 29 HG3 -0.03 0.32 0.18 -0.04 2.34 2.77 2fj6A7 ASP 30 H -0.06 0.50 -0.51 -0.55 8.40 7.78 2fj6A7 ASP 30 HA -0.24 0.03 0.61 -0.75 4.63 4.28 2fj6A7 ASP 30 HB2 0.11 0.03 0.12 -0.04 2.71 2.93 2fj6A7 ASP 30 HB3 0.14 0.12 0.28 -0.04 2.70 3.21 2fj6A7 HIS 31 H -0.81 0.47 0.16 -0.55 8.41 7.68 2fj6A7 HIS 31 HA -0.14 0.12 0.35 -0.75 4.63 4.21 2fj6A7 HIS 31 HB2 -0.06 -0.02 0.09 -0.04 3.26 3.23 2fj6A7 HIS 31 HB3 -0.09 0.06 0.10 -0.04 3.20 3.22 2fj6A7 HIS 31 HD2 -0.04 0.01 0.07 -0.04 6.97 6.96 2fj6A7 HIS 31 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.68 2fj6A7 SER 32 H 0.13 -0.02 -0.65 -0.55 8.46 7.37 2fj6A7 SER 32 HA 0.05 0.18 0.66 -0.75 4.49 4.62 2fj6A7 SER 32 HB2 0.08 0.00 0.06 -0.04 3.95 4.05 2fj6A7 SER 32 HB3 0.24 -0.01 -0.01 -0.04 3.93 4.11 2fj6A7 PHE 33 H 0.08 0.48 -0.27 -0.55 8.34 8.08 2fj6A7 PHE 33 HA -0.19 0.01 0.34 -0.75 4.62 4.02 2fj6A7 PHE 33 HB2 -0.11 0.20 0.19 -0.04 3.15 3.40 2fj6A7 PHE 33 HB3 -0.26 -0.06 0.04 -0.04 3.06 2.74 2fj6A7 PHE 33 HD2 0.03 -0.06 -0.23 -0.04 7.28 6.97 2fj6A7 PHE 33 HE2 0.25 -0.09 -0.14 -0.04 7.38 7.36 2fj6A7 PHE 33 HZ 0.08 -0.05 -0.12 -0.04 7.32 7.19 2fj6A7 PRO 34 HA -0.14 0.14 0.41 -0.51 4.44 4.33 2fj6A7 PRO 34 HB2 -0.17 0.20 0.28 -0.04 2.28 2.55 2fj6A7 PRO 34 HB3 -0.32 0.05 0.12 -0.04 2.02 1.83 2fj6A7 PRO 34 HG2 -0.60 -0.03 0.09 -0.04 2.03 1.46 2fj6A7 PRO 34 HG3 -0.58 0.00 0.07 -0.04 2.03 1.48 2fj6A7 PRO 34 HD2 -2.04 0.04 0.13 -0.04 3.68 1.76 2fj6A7 PRO 34 HD3 -0.93 0.20 0.18 -0.04 3.65 3.05 2fj6A7 LYS 35 H 0.15 0.90 -0.22 -0.55 8.42 8.70 2fj6A7 LYS 35 HA 0.53 -0.14 0.28 -0.75 4.32 4.23 2fj6A7 LYS 35 HB2 0.41 -0.04 -0.02 -0.04 1.87 2.18 2fj6A7 LYS 35 HB3 -0.03 0.05 0.00 -0.04 1.79 1.77 2fj6A7 LYS 35 HG2 -0.02 0.33 0.08 -0.04 1.46 1.80 2fj6A7 LYS 35 HG3 0.09 -0.09 -0.03 -0.04 1.46 1.38 2fj6A7 LYS 35 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 2fj6A7 LYS 35 HD3 -0.05 0.08 -0.02 -0.04 1.68 1.65 2fj6A7 LYS 35 HE2 0.09 0.02 -0.06 -0.04 2.99 2.99 2fj6A7 LYS 35 HE3 0.24 -0.07 -0.16 -0.04 2.99 2.96 2fj6A7 THR 36 H 0.08 0.13 -0.52 -0.55 8.28 7.43 2fj6A7 THR 36 HA 0.09 0.14 0.68 -0.75 4.39 4.55 2fj6A7 THR 36 HB 0.07 0.01 0.00 -0.04 4.32 4.36 2fj6A7 THR 36 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 2fj6A7 SER 37 H 0.12 0.33 -0.67 -0.55 8.46 7.69 2fj6A7 SER 37 HA 0.07 0.01 0.36 -0.75 4.49 4.18 2fj6A7 SER 37 HB2 0.00 0.12 -0.42 -0.04 3.95 3.61 2fj6A7 SER 37 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.85 2fj6A7 THR 38 H 0.13 0.22 0.05 -0.55 8.28 8.14 2fj6A7 THR 38 HA 0.20 0.15 0.93 -0.75 4.39 4.91 2fj6A7 THR 38 HB 0.22 -0.27 0.11 -0.04 4.32 4.34 2fj6A7 THR 38 HG23 0.19 0.04 0.06 -0.04 1.22 1.47 2fj6A7 ASP 39 H 0.19 0.29 0.11 -0.55 8.40 8.44 2fj6A7 ASP 39 HA 0.34 0.20 0.79 -0.75 4.63 5.21 2fj6A7 ASP 39 HB2 0.13 0.19 -0.07 -0.04 2.71 2.91 2fj6A7 ASP 39 HB3 0.07 0.03 -0.02 -0.04 2.70 2.74 2fj6A7 TYR 40 H 0.38 0.28 0.12 -0.55 8.29 8.52 2fj6A7 TYR 40 HA -1.19 0.09 0.38 -0.75 4.56 3.08 2fj6A7 TYR 40 HB2 -0.45 0.08 0.13 -0.04 3.06 2.78 2fj6A7 TYR 40 HB3 -0.15 -0.03 0.14 -0.04 2.98 2.89 2fj6A7 TYR 40 HD2 -1.65 -0.01 -0.05 -0.04 7.15 5.40 2fj6A7 TYR 40 HE2 -0.45 0.02 -0.03 -0.04 6.85 6.35 2fj6A7 HIS 41 H 0.38 0.12 -0.10 -0.55 8.41 8.26 2fj6A7 HIS 41 HA -0.24 0.11 0.40 -0.75 4.63 4.14 2fj6A7 HIS 41 HB2 -0.03 -0.05 0.07 -0.04 3.26 3.22 2fj6A7 HIS 41 HB3 -0.05 0.08 -0.01 -0.04 3.20 3.18 2fj6A7 HIS 41 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 2fj6A7 HIS 41 HE1 0.09 0.05 0.02 -0.04 7.75 7.86 2fj6A7 GLU 42 H 0.03 0.04 -0.19 -0.55 8.60 7.93 2fj6A7 GLU 42 HA -0.06 0.09 0.40 -0.75 4.29 3.96 2fj6A7 GLU 42 HB2 -0.03 0.00 0.08 -0.04 2.09 2.10 2fj6A7 GLU 42 HB3 -0.05 -0.00 0.12 -0.04 1.99 2.01 2fj6A7 GLU 42 HG2 -0.16 0.01 -0.24 -0.04 2.34 1.92 2fj6A7 GLU 42 HG3 -0.08 0.01 0.02 -0.04 2.34 2.25 2fj6A7 ILE 43 H -0.16 0.59 -0.01 -0.55 8.25 8.12 2fj6A7 ILE 43 HA -0.28 0.07 0.49 -0.75 4.18 3.70 2fj6A7 ILE 43 HB -0.18 0.10 0.12 -0.04 1.89 1.89 2fj6A7 ILE 43 HG12 -0.49 0.01 0.06 -0.04 1.49 1.03 2fj6A7 ILE 43 HG13 -0.22 -0.01 0.09 -0.04 1.21 1.03 2fj6A7 ILE 43 HG23 -0.41 -0.01 -0.12 -0.04 0.93 0.36 2fj6A7 ILE 43 HD13 0.12 0.01 0.08 -0.04 0.88 1.05 2fj6A7 SER 44 H -0.47 0.60 -0.12 -0.55 8.46 7.93 2fj6A7 SER 44 HA -0.50 -0.02 0.38 -0.75 4.49 3.59 2fj6A7 SER 44 HB2 -1.23 0.00 0.14 -0.04 3.95 2.83 2fj6A7 SER 44 HB3 -0.58 0.05 0.24 -0.04 3.93 3.60 2fj6A7 SER 45 H -0.22 0.54 -0.17 -0.55 8.46 8.06 2fj6A7 SER 45 HA -0.13 0.02 0.43 -0.75 4.49 4.05 2fj6A7 SER 45 HB2 -0.10 0.09 0.15 -0.04 3.95 4.06 2fj6A7 SER 45 HB3 -0.07 0.08 0.07 -0.04 3.93 3.97 2fj6A7 TYR 46 H -0.08 0.38 -0.24 -0.55 8.29 7.80 2fj6A7 TYR 46 HA -0.18 0.01 0.40 -0.75 4.56 4.04 2fj6A7 TYR 46 HB2 -0.25 0.13 0.19 -0.04 3.06 3.09 2fj6A7 TYR 46 HB3 -0.35 0.05 0.14 -0.04 2.98 2.77 2fj6A7 TYR 46 HD2 -0.27 -0.00 -0.05 -0.04 7.15 6.78 2fj6A7 TYR 46 HE2 -0.17 -0.03 -0.07 -0.04 6.85 6.54 2fj6A7 LEU 47 H -0.25 0.67 -0.10 -0.55 8.37 8.15 2fj6A7 LEU 47 HA -0.25 -0.01 0.46 -0.75 4.35 3.80 2fj6A7 LEU 47 HB2 -0.45 0.09 0.09 -0.04 1.64 1.33 2fj6A7 LEU 47 HB3 -0.17 -0.05 -0.04 -0.04 1.64 1.34 2fj6A7 LEU 47 HG -0.42 0.14 0.04 -0.04 1.64 1.35 2fj6A7 LEU 47 HD13 -1.33 -0.03 -0.07 -0.04 0.93 -0.53 2fj6A7 LEU 47 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 2fj6A7 GLU 48 H -0.19 0.53 -0.15 -0.55 8.60 8.24 2fj6A7 GLU 48 HA -0.06 -0.01 0.39 -0.75 4.29 3.86 2fj6A7 GLU 48 HB2 -0.13 0.04 0.24 -0.04 2.09 2.20 2fj6A7 GLU 48 HB3 -0.08 -0.04 -0.03 -0.04 1.99 1.80 2fj6A7 GLU 48 HG2 -0.05 -0.05 0.03 -0.04 2.34 2.24 2fj6A7 GLU 48 HG3 -0.10 0.02 0.04 -0.04 2.34 2.26 2fj6A7 LEU 49 H -0.16 0.75 -0.06 -0.55 8.37 8.36 2fj6A7 LEU 49 HA -0.10 0.00 0.39 -0.75 4.35 3.89 2fj6A7 LEU 49 HB2 -0.23 0.07 0.12 -0.04 1.64 1.56 2fj6A7 LEU 49 HB3 -0.14 -0.09 0.04 -0.04 1.64 1.41 2fj6A7 LEU 49 HG -0.10 -0.00 0.10 -0.04 1.64 1.60 2fj6A7 LEU 49 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.66 2fj6A7 LEU 49 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 2fj6A7 ASN 50 H -0.25 0.36 -0.40 -0.55 8.53 7.70 2fj6A7 ASN 50 HA -0.18 -0.04 0.49 -0.75 4.76 4.28 2fj6A7 ASN 50 HB2 -0.45 0.31 0.20 -0.04 2.88 2.90 2fj6A7 ASN 50 HB3 -0.13 -0.03 0.20 -0.04 2.79 2.80 2fj6A7 ASN 50 HD21 -0.06 0.01 -0.02 -0.04 7.03 6.91 2fj6A7 ASN 50 HD22 -0.50 0.07 -0.02 -0.04 7.74 7.24 2fj6A7 ALA 51 H -0.10 0.19 0.29 -0.55 8.40 8.24 2fj6A7 ALA 51 HA -0.11 0.17 0.47 -0.75 4.34 4.11 2fj6A7 ALA 51 HB3 -0.11 0.02 0.12 -0.04 1.41 1.41 2fj6A7 ASP 52 H -0.05 0.08 -0.10 -0.55 8.40 7.78 2fj6A7 ASP 52 HA -0.18 0.12 0.41 -0.75 4.63 4.22 2fj6A7 ASP 52 HB2 0.16 -0.01 0.01 -0.04 2.71 2.82 2fj6A7 ASP 52 HB3 -0.08 0.06 0.01 -0.04 2.70 2.64 2fj6A7 TYR 53 H 0.20 0.13 -0.39 -0.55 8.29 7.67 2fj6A7 TYR 53 HA 0.03 0.14 0.62 -0.75 4.56 4.60 2fj6A7 TYR 53 HB2 -0.06 0.17 0.09 -0.04 3.06 3.21 2fj6A7 TYR 53 HB3 0.08 -0.05 -0.01 -0.04 2.98 2.96 2fj6A7 TYR 53 HD2 0.10 -0.10 -0.09 -0.04 7.15 7.02 2fj6A7 TYR 53 HE2 -0.21 0.00 -0.09 -0.04 6.85 6.51 2fj6A7 LEU 54 H 0.01 0.27 -0.22 -0.55 8.37 7.89 2fj6A7 LEU 54 HA 0.07 0.03 0.40 -0.75 4.35 4.10 2fj6A7 LEU 54 HB2 -0.01 0.33 0.13 -0.04 1.64 2.04 2fj6A7 LEU 54 HB3 -0.02 0.04 0.15 -0.04 1.64 1.77 2fj6A7 LEU 54 HG 0.13 -0.12 -0.05 -0.04 1.64 1.56 2fj6A7 LEU 54 HD13 0.02 0.02 0.10 -0.04 0.93 1.03 2fj6A7 LEU 54 HD23 0.07 -0.00 -0.00 -0.04 0.89 0.91 2fj6A7 HIS 55 H -0.02 0.33 -0.42 -0.55 8.41 7.76 2fj6A7 HIS 55 HA 0.03 0.05 0.40 -0.75 4.63 4.35 2fj6A7 HIS 55 HB2 -0.00 0.13 -0.01 -0.04 3.26 3.34 2fj6A7 HIS 55 HB3 0.01 -0.04 0.13 -0.04 3.20 3.26 2fj6A7 HIS 55 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 2fj6A7 HIS 55 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 2fj6A7 THR 56 H 0.16 0.49 -0.98 -0.55 8.28 7.41 2fj6A7 THR 56 HA 0.13 0.09 0.69 -0.75 4.39 4.55 2fj6A7 THR 56 HB 0.13 0.10 -0.16 -0.04 4.32 4.35 2fj6A7 THR 56 HG23 0.22 0.01 -0.02 -0.04 1.22 1.39 2fj6A7 MET 57 H 0.14 0.48 0.03 -0.55 8.47 8.58 2fj6A7 MET 57 HA 0.21 0.08 0.44 -0.75 4.52 4.50 2fj6A7 MET 57 HB2 0.10 0.07 0.17 -0.04 2.15 2.45 2fj6A7 MET 57 HB3 0.11 -0.05 0.01 -0.04 2.03 2.07 2fj6A7 MET 57 HG2 0.11 0.07 -0.03 -0.04 2.63 2.73 2fj6A7 MET 57 HG3 0.07 0.11 0.14 -0.04 2.56 2.85 2fj6A7 MET 57 HE3 0.07 -0.03 -0.01 -0.04 2.10 2.09 2fj6A7 ALA 58 H 0.10 0.18 -0.20 -0.55 8.40 7.93 2fj6A7 ALA 58 HA 0.07 0.08 0.38 -0.75 4.34 4.11 2fj6A7 ALA 58 HB3 0.06 0.04 0.03 -0.04 1.41 1.49 2fj6A7 THR 59 H 0.11 0.22 -0.45 -0.55 8.28 7.61 2fj6A7 THR 59 HA 0.03 0.05 0.44 -0.75 4.39 4.15 2fj6A7 THR 59 HB 0.10 0.22 0.10 -0.04 4.32 4.70 2fj6A7 THR 59 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 2fj6A7 PHE 60 H 0.15 0.38 -0.15 -0.55 8.34 8.17 2fj6A7 PHE 60 HA -0.25 0.04 0.42 -0.75 4.62 4.07 2fj6A7 PHE 60 HB2 -0.01 0.05 0.09 -0.04 3.15 3.23 2fj6A7 PHE 60 HB3 0.03 0.15 0.21 -0.04 3.06 3.40 2fj6A7 PHE 60 HD2 -0.03 0.04 -0.03 -0.04 7.28 7.22 2fj6A7 PHE 60 HE2 -0.29 -0.00 -0.06 -0.04 7.38 6.99 2fj6A7 PHE 60 HZ -0.41 -0.05 -0.07 -0.04 7.32 6.75 2fj6A7 ASP 61 H 0.11 0.65 -0.06 -0.55 8.40 8.55 2fj6A7 ASP 61 HA -0.18 -0.00 0.36 -0.75 4.63 4.06 2fj6A7 ASP 61 HB2 0.08 0.06 0.11 -0.04 2.71 2.91 2fj6A7 ASP 61 HB3 0.03 0.11 0.10 -0.04 2.70 2.90 2fj6A7 GLU 62 H -0.00 0.39 -0.37 -0.55 8.60 8.07 2fj6A7 GLU 62 HA 0.02 0.03 0.43 -0.75 4.29 4.02 2fj6A7 GLU 62 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 2fj6A7 GLU 62 HB3 0.00 0.11 0.16 -0.04 1.99 2.22 2fj6A7 GLU 62 HG2 0.01 -0.00 -0.25 -0.04 2.34 2.05 2fj6A7 GLU 62 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 2fj6A7 ALA 63 H -0.05 0.53 -0.17 -0.55 8.40 8.16 2fj6A7 ALA 63 HA 0.02 0.00 0.43 -0.75 4.34 4.04 2fj6A7 ALA 63 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 2fj6A7 TRP 64 H -0.03 0.84 -0.04 -0.55 7.97 8.20 2fj6A7 TRP 64 HA 0.28 -0.03 0.39 -0.75 4.62 4.52 2fj6A7 TRP 64 HB2 -0.72 0.03 0.09 -0.04 3.23 2.59 2fj6A7 TRP 64 HB3 -0.19 0.13 0.11 -0.04 3.23 3.24 2fj6A7 TRP 64 HD1 -0.05 0.06 -0.19 -0.04 7.22 7.00 2fj6A7 TRP 64 HE1 0.04 0.02 -0.02 -0.04 10.20 10.21 2fj6A7 TRP 64 HE3 -0.18 0.05 -0.04 -0.04 7.59 7.39 2fj6A7 TRP 64 HZ2 0.24 -0.01 -0.02 -0.04 7.44 7.61 2fj6A7 TRP 64 HZ3 -0.16 -0.00 -0.10 -0.04 7.13 6.82 2fj6A7 TRP 64 HH2 0.09 -0.11 -0.35 -0.04 7.19 6.78 2fj6A7 ASP 65 H 0.15 0.52 -0.22 -0.55 8.40 8.31 2fj6A7 ASP 65 HA 0.12 -0.03 0.36 -0.75 4.63 4.33 2fj6A7 ASP 65 HB2 0.07 0.02 0.14 -0.04 2.71 2.90 2fj6A7 ASP 65 HB3 0.05 0.20 0.15 -0.04 2.70 3.06 2fj6A7 GLN 66 H 0.06 0.40 -0.41 -0.55 8.47 7.97 2fj6A7 GLN 66 HA -0.00 0.02 0.45 -0.75 4.36 4.08 2fj6A7 GLN 66 HB2 0.03 0.02 0.13 -0.04 2.15 2.29 2fj6A7 GLN 66 HB3 0.07 0.11 0.16 -0.04 2.02 2.32 2fj6A7 GLN 66 HG2 0.08 -0.03 -0.03 -0.04 2.40 2.38 2fj6A7 GLN 66 HG3 0.07 -0.01 -0.09 -0.04 2.39 2.32 2fj6A7 GLN 66 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 2fj6A7 GLN 66 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65 2fj6A7 TYR 67 H 0.08 0.64 0.04 -0.55 8.29 8.50 2fj6A7 TYR 67 HA -0.41 0.01 0.37 -0.75 4.56 3.77 2fj6A7 TYR 67 HB2 -0.22 -0.02 0.10 -0.04 3.06 2.88 2fj6A7 TYR 67 HB3 -0.46 0.10 0.26 -0.04 2.98 2.84 2fj6A7 TYR 67 HD2 -0.75 -0.01 -0.02 -0.04 7.15 6.33 2fj6A7 TYR 67 HE2 -0.19 0.06 -0.06 -0.04 6.85 6.61 2fj6A7 GLU 68 H -0.21 0.73 -0.05 -0.55 8.60 8.52 2fj6A7 GLU 68 HA -0.42 -0.02 0.39 -0.75 4.29 3.49 2fj6A7 GLU 68 HB2 -0.03 0.13 0.12 -0.04 2.09 2.27 2fj6A7 GLU 68 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.89 2fj6A7 GLU 68 HG2 -0.06 -0.05 0.03 -0.04 2.34 2.21 2fj6A7 GLU 68 HG3 -0.33 0.17 0.03 -0.04 2.34 2.18 2fj6A7 SER 69 H -0.09 0.51 -0.18 -0.55 8.46 8.15 2fj6A7 SER 69 HA -0.04 -0.02 0.31 -0.75 4.49 3.99 2fj6A7 SER 69 HB2 -0.06 0.16 0.17 -0.04 3.95 4.17 2fj6A7 SER 69 HB3 -0.05 -0.07 0.07 -0.04 3.93 3.84 2fj6A7 GLU 70 H -0.29 0.38 -0.66 -0.55 8.60 7.48 2fj6A7 GLU 70 HA -0.18 0.06 0.61 -0.75 4.29 4.02 2fj6A7 GLU 70 HB2 -0.62 0.11 0.21 -0.04 2.09 1.74 2fj6A7 GLU 70 HB3 -0.39 -0.08 0.03 -0.04 1.99 1.50 2fj6A7 GLU 70 HG2 -0.21 0.04 -0.02 -0.04 2.34 2.11 2fj6A7 GLU 70 HG3 -0.54 -0.07 -0.06 -0.04 2.34 1.63 2fj6A7 VAL 71 H -0.52 0.53 0.21 -0.55 8.24 7.91 2fj6A7 VAL 71 HA -0.19 0.07 0.66 -0.75 4.13 3.92 2fj6A7 VAL 71 HB -0.49 -0.01 0.07 -0.04 2.12 1.65 2fj6A7 VAL 71 HG13 -0.09 0.04 0.08 -0.04 0.97 0.95 2fj6A7 VAL 71 HG23 -0.61 0.09 0.05 -0.04 0.95 0.43 2fj6A7 HIS 72 H -0.12 0.95 0.03 -0.55 8.41 8.72 2fj6A7 HIS 72 HA -0.10 0.02 0.45 -0.75 4.63 4.25 2fj6A7 HIS 72 HB2 -0.12 -0.11 0.05 -0.04 3.26 3.04 2fj6A7 HIS 72 HB3 -0.10 0.03 -0.14 -0.04 3.20 2.95 2fj6A7 HIS 72 HD2 -0.03 -0.03 -0.05 -0.04 6.97 6.81 2fj6A7 HIS 72 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.68 2fj6A7 GLY 73 H -0.08 0.13 -0.82 -0.55 8.43 7.12 2fj6A7 GLY 73 HA2 -0.14 0.10 0.54 -0.51 4.01 4.00 2fj6A7 GLY 73 HA3 -0.09 0.04 0.23 -0.51 4.01 3.69 2fj6A7 ARG 74 H -0.04 0.22 -0.36 -0.55 8.46 7.72 2fj6A7 ARG 74 HA -0.02 0.10 0.51 -0.75 4.34 4.16 2fj6A7 ARG 74 HB2 0.01 0.12 0.23 -0.04 1.90 2.23 2fj6A7 ARG 74 HB3 0.03 -0.11 0.21 -0.04 1.80 1.89 2fj6A7 ARG 74 HG2 -0.02 -0.00 0.00 -0.04 1.67 1.61 2fj6A7 ARG 74 HG3 -0.05 0.07 0.10 -0.04 1.67 1.74 2fj6A7 ARG 74 HD2 -0.04 0.02 0.04 -0.04 3.22 3.20 2fj6A7 ARG 74 HD3 -0.01 0.03 0.09 -0.04 3.22 3.29 2fj6A7 LEU 75 H 0.03 0.10 0.14 -0.55 8.37 8.09 2fj6A7 LEU 75 HA -0.40 -0.02 0.37 -0.75 4.35 3.54 2fj6A7 LEU 75 HB2 -0.05 0.31 -0.27 -0.04 1.64 1.59 2fj6A7 LEU 75 HB3 -0.17 0.01 0.27 -0.04 1.64 1.71 2fj6A7 LEU 75 HG 0.02 0.00 -0.01 -0.04 1.64 1.61 2fj6A7 LEU 75 HD13 -0.06 -0.01 0.08 -0.04 0.93 0.89 2fj6A7 LEU 75 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 2fj6A7 GLU 76 H 0.00 -0.02 -0.24 -0.55 8.60 7.80 2fj6A7 GLU 76 HA -0.05 0.19 0.35 -0.75 4.29 4.02 2fj6A7 GLU 76 HB2 0.07 -0.06 0.06 -0.04 2.09 2.12 2fj6A7 GLU 76 HB3 0.01 0.01 0.15 -0.04 1.99 2.12 2fj6A7 GLU 76 HG2 -0.02 0.18 -0.04 -0.04 2.34 2.41 2fj6A7 GLU 76 HG3 0.01 -0.19 -0.08 -0.04 2.34 2.03 2fj6A7 HIS 77 H -0.47 0.31 -1.17 -0.55 8.41 6.53 2fj6A7 HIS 77 HA -0.02 0.15 0.70 -0.75 4.63 4.70 2fj6A7 HIS 77 HB2 -0.12 -0.05 -0.05 -0.04 3.26 3.00 2fj6A7 HIS 77 HB3 -0.03 0.06 -0.17 -0.04 3.20 3.02 2fj6A7 HIS 77 HD2 0.02 -0.05 -0.17 -0.04 6.97 6.73 2fj6A7 HIS 77 HE1 0.12 0.02 -0.02 -0.04 7.75 7.83 2fj6A7 HIS 78 H 0.01 0.17 0.01 -0.55 8.41 8.06 2fj6A7 HIS 78 HA 0.04 0.04 0.59 -0.75 4.63 4.55 2fj6A7 HIS 78 HB2 -0.06 0.15 -0.18 -0.04 3.26 3.14 2fj6A7 HIS 78 HB3 -0.08 -0.06 -0.02 -0.04 3.20 3.00 2fj6A7 HIS 78 HD2 -0.10 -0.09 -0.06 -0.04 6.97 6.68 2fj6A7 HIS 78 HE1 0.06 -0.09 0.05 -0.04 7.75 7.73 2fj6A7 HIS 79 H 0.40 0.11 0.10 -0.55 8.41 8.48 2fj6A7 HIS 79 HA -0.00 0.05 0.56 -0.75 4.63 4.48 2fj6A7 HIS 79 HB2 0.19 0.04 0.06 -0.04 3.26 3.52 2fj6A7 HIS 79 HB3 -0.00 -0.03 0.09 -0.04 3.20 3.22 2fj6A7 HIS 79 HD2 -0.00 0.01 0.00 -0.04 6.97 6.93 2fj6A7 HIS 79 HE1 0.11 0.02 -0.06 -0.04 7.75 7.78 2fj6A7 HIS 80 H -0.15 0.04 0.13 -0.55 8.41 7.87 2fj6A7 HIS 80 HA -0.02 -0.08 0.44 -0.75 4.63 4.21 2fj6A7 HIS 80 HB2 -0.05 0.22 0.03 -0.04 3.26 3.42 2fj6A7 HIS 80 HB3 -0.03 0.06 0.07 -0.04 3.20 3.26 2fj6A7 HIS 80 HD2 0.07 -0.03 -0.18 -0.04 6.97 6.78 2fj6A7 HIS 80 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2fj6A7 HIS 81 H 0.04 -0.00 0.10 -0.55 8.41 8.00 2fj6A7 HIS 81 HA -0.22 0.16 0.42 -0.75 4.63 4.24 2fj6A7 HIS 81 HB2 -0.01 -0.00 0.06 -0.04 3.26 3.27 2fj6A7 HIS 81 HB3 0.05 -0.05 0.13 -0.04 3.20 3.29 2fj6A7 HIS 81 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 2fj6A7 HIS 81 HE1 -0.09 0.05 0.00 -0.04 7.75 7.66 2fj6A7 HIS 82 H 0.17 0.09 0.05 -0.55 8.41 8.17 2fj6A7 HIS 82 HA 0.06 0.17 0.26 -0.75 4.63 4.37 2fj6A7 HIS 82 HB2 0.04 -0.01 0.08 -0.04 3.26 3.34 2fj6A7 HIS 82 HB3 0.04 0.03 0.07 -0.04 3.20 3.29 2fj6A7 HIS 82 HD2 0.04 0.01 -0.00 -0.04 6.97 6.97 2fj6A7 HIS 82 HE1 -0.02 0.03 -0.00 -0.04 7.75 7.71