============================================================================= 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 -0.042 0.930 0.460 -99.200 -91.000 TYR 5 0.840 -7.364 -3.298 -1.074 -99.200 -91.000 HIS 6 0.900 -10.068 1.916 0.113 -99.200 -91.000 TYR 7 0.840 -1.269 5.713 -3.951 -99.200 -91.000 TYR 11 0.840 -0.268 2.548 -9.669 -99.200 -91.000 HIS 13 0.900 -7.347 -7.582 -13.318 -99.200 -91.000 PHE 23 1.000 2.562 -5.703 -4.116 -99.200 -91.000 TYR 28 0.840 -9.504 -6.888 -6.539 -99.200 -91.000 HIS 31 0.900 -6.413 -14.323 5.236 -99.200 -91.000 PHE 33 1.000 -3.457 -3.877 3.084 -99.200 -91.000 TYR 40 0.840 7.763 0.947 6.062 -99.200 -91.000 HIS 41 0.900 7.528 0.597 12.501 -99.200 -91.000 TYR 46 0.840 -1.098 -9.570 6.172 -99.200 -91.000 TYR 53 0.840 1.564 -10.618 -1.595 -99.200 -91.000 HIS 55 0.900 11.498 -15.148 -1.635 -99.200 -91.000 PHE 60 1.000 4.373 -2.200 1.824 -99.200 -91.000 TRP 64 1.040 5.320 3.991 3.391 -99.200 -91.000 TRP6 64 1.020 3.207 3.377 4.340 -99.200 -91.000 TYR 67 0.840 -0.305 6.254 1.169 -99.200 -91.000 HIS 72 0.900 5.100 13.680 4.806 -99.200 -91.000 HIS 77 0.900 2.897 18.881 11.713 -99.200 -91.000 HIS 78 0.900 3.507 14.846 13.641 -99.200 -91.000 HIS 79 0.900 -2.442 13.093 16.038 -99.200 -91.000 HIS 80 0.900 -7.309 18.219 13.163 -99.200 -91.000 HIS 81 0.900 -10.670 14.396 18.233 -99.200 -91.000 HIS 82 0.900 -8.368 7.541 14.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fj6A4 MET 1 HA 0.13 -0.07 0.14 -0.75 4.52 3.96 2fj6A4 MET 1 HB2 0.16 0.00 0.07 -0.04 2.15 2.34 2fj6A4 MET 1 HB3 0.26 -0.10 -0.09 -0.04 2.03 2.06 2fj6A4 MET 1 HG2 0.24 -0.04 -0.02 -0.04 2.63 2.77 2fj6A4 MET 1 HG3 0.16 -0.01 -0.04 -0.04 2.56 2.64 2fj6A4 MET 1 HE3 0.17 -0.01 -0.02 -0.04 2.10 2.19 2fj6A4 LYS 2 H 0.18 0.14 -0.01 -0.55 8.42 8.18 2fj6A4 LYS 2 HA 0.12 0.12 0.68 -0.75 4.32 4.48 2fj6A4 LYS 2 HB2 0.15 0.01 -0.01 -0.04 1.87 1.98 2fj6A4 LYS 2 HB3 0.10 0.06 0.03 -0.04 1.79 1.94 2fj6A4 LYS 2 HG2 0.27 -0.08 0.13 -0.04 1.46 1.74 2fj6A4 LYS 2 HG3 0.26 -0.00 0.00 -0.04 1.46 1.68 2fj6A4 LYS 2 HD2 0.07 0.03 0.01 -0.04 1.69 1.76 2fj6A4 LYS 2 HD3 0.16 0.00 -0.00 -0.04 1.68 1.80 2fj6A4 LYS 2 HE2 0.12 -0.01 -0.05 -0.04 2.99 3.01 2fj6A4 LYS 2 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 2fj6A4 SER 3 H 0.07 0.27 0.13 -0.55 8.46 8.38 2fj6A4 SER 3 HA 0.06 0.03 0.33 -0.75 4.49 4.16 2fj6A4 SER 3 HB2 -0.51 0.00 0.03 -0.04 3.95 3.44 2fj6A4 SER 3 HB3 -0.58 -0.11 0.12 -0.04 3.93 3.33 2fj6A4 PHE 4 H 0.24 0.15 -0.04 -0.55 8.34 8.14 2fj6A4 PHE 4 HA -0.31 0.12 0.33 -0.75 4.62 4.01 2fj6A4 PHE 4 HB2 -0.16 -0.01 0.04 -0.04 3.15 2.98 2fj6A4 PHE 4 HB3 0.28 0.04 0.02 -0.04 3.06 3.35 2fj6A4 PHE 4 HD2 -0.63 0.02 -0.17 -0.04 7.28 6.46 2fj6A4 PHE 4 HE2 0.03 0.02 -0.13 -0.04 7.38 7.26 2fj6A4 PHE 4 HZ 0.06 0.00 -0.08 -0.04 7.32 7.26 2fj6A4 TYR 5 H 0.35 0.07 -0.45 -0.55 8.29 7.71 2fj6A4 TYR 5 HA -0.12 0.10 0.36 -0.75 4.56 4.14 2fj6A4 TYR 5 HB2 0.18 -0.01 -0.02 -0.04 3.06 3.18 2fj6A4 TYR 5 HB3 0.14 0.01 0.03 -0.04 2.98 3.11 2fj6A4 TYR 5 HD2 -0.18 -0.04 -0.17 -0.04 7.15 6.72 2fj6A4 TYR 5 HE2 -0.13 0.08 -0.08 -0.04 6.85 6.69 2fj6A4 HIS 6 H 0.14 0.16 -0.15 -0.55 8.41 8.02 2fj6A4 HIS 6 HA 0.02 0.06 0.40 -0.75 4.63 4.36 2fj6A4 HIS 6 HB2 0.12 0.16 -0.01 -0.04 3.26 3.49 2fj6A4 HIS 6 HB3 0.06 0.00 -0.02 -0.04 3.20 3.21 2fj6A4 HIS 6 HD2 0.09 0.01 -0.02 -0.04 6.97 7.01 2fj6A4 HIS 6 HE1 0.15 0.00 -0.04 -0.04 7.75 7.82 2fj6A4 TYR 7 H 0.15 0.55 -0.19 -0.55 8.29 8.25 2fj6A4 TYR 7 HA 0.01 0.04 0.36 -0.75 4.56 4.22 2fj6A4 TYR 7 HB2 0.15 0.10 0.08 -0.04 3.06 3.34 2fj6A4 TYR 7 HB3 -0.34 0.09 0.14 -0.04 2.98 2.83 2fj6A4 TYR 7 HD2 -0.09 0.02 -0.12 -0.04 7.15 6.92 2fj6A4 TYR 7 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.80 2fj6A4 LEU 8 H -0.17 0.44 -0.29 -0.55 8.37 7.81 2fj6A4 LEU 8 HA 0.03 -0.01 0.33 -0.75 4.35 3.94 2fj6A4 LEU 8 HB2 -0.35 0.07 0.12 -0.04 1.64 1.44 2fj6A4 LEU 8 HB3 -0.30 0.14 -0.03 -0.04 1.64 1.40 2fj6A4 LEU 8 HG 0.08 0.00 0.03 -0.04 1.64 1.71 2fj6A4 LEU 8 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 2fj6A4 LEU 8 HD23 0.16 -0.00 -0.09 -0.04 0.89 0.91 2fj6A4 LEU 9 H -0.14 0.24 -0.60 -0.55 8.37 7.32 2fj6A4 LEU 9 HA -0.07 0.01 0.27 -0.75 4.35 3.80 2fj6A4 LEU 9 HB2 -0.05 0.23 0.21 -0.04 1.64 1.98 2fj6A4 LEU 9 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 2fj6A4 LEU 9 HG -0.26 0.09 -0.04 -0.04 1.64 1.40 2fj6A4 LEU 9 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2fj6A4 LEU 9 HD23 0.08 -0.01 0.00 -0.04 0.89 0.92 2fj6A4 LYS 10 H -0.20 0.50 -0.55 -0.55 8.42 7.60 2fj6A4 LYS 10 HA -0.19 0.01 0.41 -0.75 4.32 3.80 2fj6A4 LYS 10 HB2 -0.32 -0.03 0.12 -0.04 1.87 1.60 2fj6A4 LYS 10 HB3 -0.57 0.15 0.09 -0.04 1.79 1.43 2fj6A4 LYS 10 HG2 -0.58 -0.02 -0.09 -0.04 1.46 0.73 2fj6A4 LYS 10 HG3 -0.28 -0.03 0.11 -0.04 1.46 1.21 2fj6A4 LYS 10 HD2 -0.28 -0.04 0.00 -0.04 1.69 1.32 2fj6A4 LYS 10 HD3 -0.28 -0.01 0.02 -0.04 1.68 1.37 2fj6A4 LYS 10 HE2 -0.74 0.04 -0.00 -0.04 2.99 2.25 2fj6A4 LYS 10 HE3 -0.79 -0.00 -0.07 -0.04 2.99 2.09 2fj6A4 TYR 11 H -0.05 0.55 -0.53 -0.55 8.29 7.71 2fj6A4 TYR 11 HA -0.05 0.08 0.68 -0.75 4.56 4.51 2fj6A4 TYR 11 HB2 -0.04 0.19 0.15 -0.04 3.06 3.31 2fj6A4 TYR 11 HB3 0.01 -0.07 0.19 -0.04 2.98 3.07 2fj6A4 TYR 11 HD2 -0.07 0.04 -0.02 -0.04 7.15 7.06 2fj6A4 TYR 11 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 2fj6A4 ARG 12 H -0.04 0.23 -0.76 -0.55 8.46 7.33 2fj6A4 ARG 12 HA 0.04 -0.04 0.27 -0.75 4.34 3.86 2fj6A4 ARG 12 HB2 -0.05 0.06 0.06 -0.04 1.90 1.94 2fj6A4 ARG 12 HB3 -0.07 0.02 -0.12 -0.04 1.80 1.59 2fj6A4 ARG 12 HG2 -0.05 -0.05 0.03 -0.04 1.67 1.56 2fj6A4 ARG 12 HG3 -0.01 -0.14 0.11 -0.04 1.67 1.58 2fj6A4 ARG 12 HD2 0.02 -0.10 0.04 -0.04 3.22 3.14 2fj6A4 ARG 12 HD3 0.02 0.17 0.12 -0.04 3.22 3.49 2fj6A4 HIS 13 H 0.07 0.04 0.09 -0.55 8.41 8.07 2fj6A4 HIS 13 HA 0.01 0.10 0.38 -0.75 4.63 4.37 2fj6A4 HIS 13 HB2 -0.04 -0.06 0.11 -0.04 3.26 3.23 2fj6A4 HIS 13 HB3 -0.14 -0.00 0.13 -0.04 3.20 3.14 2fj6A4 HIS 13 HD2 -0.26 0.00 0.02 -0.04 6.97 6.69 2fj6A4 HIS 13 HE1 -0.05 -0.03 -0.06 -0.04 7.75 7.56 2fj6A4 PRO 14 HA -0.63 -0.06 0.30 -0.51 4.44 3.53 2fj6A4 PRO 14 HB2 -0.18 0.06 0.07 -0.04 2.28 2.18 2fj6A4 PRO 14 HB3 -0.24 -0.00 0.04 -0.04 2.02 1.78 2fj6A4 PRO 14 HG2 -0.18 0.04 0.02 -0.04 2.03 1.87 2fj6A4 PRO 14 HG3 -0.39 0.02 0.05 -0.04 2.03 1.66 2fj6A4 PRO 14 HD2 -0.18 0.00 -0.12 -0.04 3.68 3.35 2fj6A4 PRO 14 HD3 -0.45 0.06 0.12 -0.04 3.65 3.35 2fj6A4 LYS 15 H -0.12 0.03 0.23 -0.55 8.42 8.01 2fj6A4 LYS 15 HA -0.01 -0.03 0.36 -0.75 4.32 3.88 2fj6A4 LYS 15 HB2 -0.05 -0.11 -0.25 -0.04 1.87 1.42 2fj6A4 LYS 15 HB3 -0.04 0.16 0.33 -0.04 1.79 2.20 2fj6A4 LYS 15 HG2 -0.00 0.05 -0.13 -0.04 1.46 1.33 2fj6A4 LYS 15 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2fj6A4 LYS 15 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2fj6A4 LYS 15 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.62 2fj6A4 LYS 15 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2fj6A4 LYS 15 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2fj6A4 PRO 16 HA 0.06 0.11 0.39 -0.51 4.44 4.48 2fj6A4 PRO 16 HB2 0.05 -0.06 -0.15 -0.04 2.28 2.07 2fj6A4 PRO 16 HB3 0.08 0.14 -0.10 -0.04 2.02 2.09 2fj6A4 PRO 16 HG2 0.04 -0.02 0.12 -0.04 2.03 2.13 2fj6A4 PRO 16 HG3 0.08 0.01 0.09 -0.04 2.03 2.17 2fj6A4 PRO 16 HD2 0.03 -0.00 0.22 -0.04 3.68 3.89 2fj6A4 PRO 16 HD3 0.06 0.25 0.26 -0.04 3.65 4.18 2fj6A4 LYS 17 H 0.06 0.12 0.15 -0.55 8.42 8.20 2fj6A4 LYS 17 HA 0.03 0.18 0.68 -0.75 4.32 4.45 2fj6A4 LYS 17 HB2 0.06 -0.16 0.25 -0.04 1.87 1.97 2fj6A4 LYS 17 HB3 0.04 -0.02 0.06 -0.04 1.79 1.82 2fj6A4 LYS 17 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.39 2fj6A4 LYS 17 HG3 0.03 0.22 -0.03 -0.04 1.46 1.64 2fj6A4 LYS 17 HD2 0.04 -0.01 0.06 -0.04 1.69 1.75 2fj6A4 LYS 17 HD3 0.03 -0.06 0.03 -0.04 1.68 1.63 2fj6A4 LYS 17 HE2 0.00 0.17 0.02 -0.04 2.99 3.14 2fj6A4 LYS 17 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2fj6A4 ASP 18 H 0.05 0.08 0.16 -0.55 8.40 8.14 2fj6A4 ASP 18 HA 0.02 0.21 0.57 -0.75 4.63 4.68 2fj6A4 ASP 18 HB2 0.01 -0.05 0.11 -0.04 2.71 2.74 2fj6A4 ASP 18 HB3 0.01 -0.07 0.18 -0.04 2.70 2.78 2fj6A4 SER 19 H 0.01 0.20 0.17 -0.55 8.46 8.30 2fj6A4 SER 19 HA 0.04 0.15 0.37 -0.75 4.49 4.29 2fj6A4 SER 19 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 2fj6A4 SER 19 HB3 0.04 0.03 -0.01 -0.04 3.93 3.95 2fj6A4 ILE 20 H -0.04 0.07 -0.20 -0.55 8.25 7.53 2fj6A4 ILE 20 HA -0.04 0.09 0.37 -0.75 4.18 3.84 2fj6A4 ILE 20 HB -0.14 -0.01 0.07 -0.04 1.89 1.77 2fj6A4 ILE 20 HG12 -0.56 0.06 -0.10 -0.04 1.49 0.85 2fj6A4 ILE 20 HG13 -0.16 -0.00 0.04 -0.04 1.21 1.04 2fj6A4 ILE 20 HG23 -0.54 -0.02 -0.10 -0.04 0.93 0.24 2fj6A4 ILE 20 HD13 -0.15 0.01 -0.03 -0.04 0.88 0.67 2fj6A4 SER 21 H -0.09 0.04 -0.35 -0.55 8.46 7.52 2fj6A4 SER 21 HA 0.00 0.17 0.43 -0.75 4.49 4.34 2fj6A4 SER 21 HB2 0.14 0.24 0.08 -0.04 3.95 4.37 2fj6A4 SER 21 HB3 0.09 -0.16 0.14 -0.04 3.93 3.97 2fj6A4 GLU 22 H 0.05 0.40 -0.27 -0.55 8.60 8.23 2fj6A4 GLU 22 HA 0.06 0.06 0.36 -0.75 4.29 4.02 2fj6A4 GLU 22 HB2 0.08 0.11 0.12 -0.04 2.09 2.35 2fj6A4 GLU 22 HB3 0.05 -0.03 0.02 -0.04 1.99 1.98 2fj6A4 GLU 22 HG2 0.04 0.02 -0.17 -0.04 2.34 2.19 2fj6A4 GLU 22 HG3 0.04 -0.10 -0.16 -0.04 2.34 2.08 2fj6A4 PHE 23 H 0.19 0.45 -0.28 -0.55 8.34 8.15 2fj6A4 PHE 23 HA 0.07 -0.01 0.37 -0.75 4.62 4.30 2fj6A4 PHE 23 HB2 0.06 -0.02 0.09 -0.04 3.15 3.24 2fj6A4 PHE 23 HB3 0.05 0.21 0.10 -0.04 3.06 3.37 2fj6A4 PHE 23 HD2 0.14 0.05 -0.17 -0.04 7.28 7.25 2fj6A4 PHE 23 HE2 0.31 0.02 -0.04 -0.04 7.38 7.63 2fj6A4 PHE 23 HZ 0.38 -0.02 -0.05 -0.04 7.32 7.59 2fj6A4 ALA 24 H 0.19 0.37 -0.35 -0.55 8.40 8.07 2fj6A4 ALA 24 HA 0.18 -0.08 0.30 -0.75 4.34 3.99 2fj6A4 ALA 24 HB3 0.14 0.04 0.08 -0.04 1.41 1.63 2fj6A4 ASN 25 H 0.09 0.44 -0.22 -0.55 8.53 8.29 2fj6A4 ASN 25 HA 0.10 -0.02 0.38 -0.75 4.76 4.47 2fj6A4 ASN 25 HB2 0.02 0.10 0.15 -0.04 2.88 3.11 2fj6A4 ASN 25 HB3 -0.01 -0.07 0.05 -0.04 2.79 2.72 2fj6A4 ASN 25 HD21 0.31 -0.13 0.05 -0.04 7.03 7.22 2fj6A4 ASN 25 HD22 0.17 0.41 0.17 -0.04 7.74 8.45 2fj6A4 GLN 26 H -0.04 0.42 -0.16 -0.55 8.47 8.14 2fj6A4 GLN 26 HA -0.02 0.02 0.40 -0.75 4.36 4.00 2fj6A4 GLN 26 HB2 -0.17 0.04 0.11 -0.04 2.15 2.10 2fj6A4 GLN 26 HB3 -0.38 0.04 0.03 -0.04 2.02 1.67 2fj6A4 GLN 26 HG2 -0.40 -0.03 -0.05 -0.04 2.40 1.88 2fj6A4 GLN 26 HG3 -0.09 -0.02 -0.06 -0.04 2.39 2.18 2fj6A4 GLN 26 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.79 2fj6A4 GLN 26 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 2fj6A4 ALA 27 H -0.15 0.81 -0.10 -0.55 8.40 8.41 2fj6A4 ALA 27 HA 0.05 -0.08 0.28 -0.75 4.34 3.83 2fj6A4 ALA 27 HB3 0.04 0.01 0.01 -0.04 1.41 1.44 2fj6A4 TYR 28 H 0.17 0.45 -0.54 -0.55 8.29 7.82 2fj6A4 TYR 28 HA 0.16 -0.03 0.38 -0.75 4.56 4.31 2fj6A4 TYR 28 HB2 0.04 0.09 0.14 -0.04 3.06 3.28 2fj6A4 TYR 28 HB3 0.02 0.09 0.10 -0.04 2.98 3.15 2fj6A4 TYR 28 HD2 0.05 0.03 -0.13 -0.04 7.15 7.05 2fj6A4 TYR 28 HE2 0.07 -0.02 -0.00 -0.04 6.85 6.85 2fj6A4 GLU 29 H 0.19 0.37 -0.25 -0.55 8.60 8.35 2fj6A4 GLU 29 HA 0.17 0.10 0.57 -0.75 4.29 4.37 2fj6A4 GLU 29 HB2 0.10 0.01 0.17 -0.04 2.09 2.32 2fj6A4 GLU 29 HB3 0.10 -0.07 0.15 -0.04 1.99 2.13 2fj6A4 GLU 29 HG2 0.15 -0.05 -0.05 -0.04 2.34 2.36 2fj6A4 GLU 29 HG3 0.08 0.20 0.13 -0.04 2.34 2.70 2fj6A4 ASP 30 H 0.12 0.37 -0.83 -0.55 8.40 7.50 2fj6A4 ASP 30 HA 0.14 0.01 0.51 -0.75 4.63 4.54 2fj6A4 ASP 30 HB2 0.11 0.24 0.10 -0.04 2.71 3.13 2fj6A4 ASP 30 HB3 0.13 -0.02 -0.02 -0.04 2.70 2.75 2fj6A4 HIS 31 H 0.23 0.05 0.11 -0.55 8.41 8.25 2fj6A4 HIS 31 HA 0.06 0.14 0.41 -0.75 4.63 4.49 2fj6A4 HIS 31 HB2 0.07 0.04 0.13 -0.04 3.26 3.46 2fj6A4 HIS 31 HB3 0.16 -0.16 0.18 -0.04 3.20 3.35 2fj6A4 HIS 31 HD2 0.04 0.04 -0.01 -0.04 6.97 6.99 2fj6A4 HIS 31 HE1 0.04 -0.00 -0.04 -0.04 7.75 7.70 2fj6A4 SER 32 H 0.07 0.04 -0.04 -0.55 8.46 7.99 2fj6A4 SER 32 HA -0.19 0.26 0.62 -0.75 4.49 4.42 2fj6A4 SER 32 HB2 -0.36 -0.05 0.05 -0.04 3.95 3.54 2fj6A4 SER 32 HB3 -0.27 0.01 0.12 -0.04 3.93 3.75 2fj6A4 PHE 33 H 0.09 0.14 -0.16 -0.55 8.34 7.85 2fj6A4 PHE 33 HA -0.40 0.04 0.32 -0.75 4.62 3.83 2fj6A4 PHE 33 HB2 0.02 0.00 0.05 -0.04 3.15 3.19 2fj6A4 PHE 33 HB3 -0.08 0.05 0.01 -0.04 3.06 3.00 2fj6A4 PHE 33 HD2 -0.03 -0.06 -0.32 -0.04 7.28 6.84 2fj6A4 PHE 33 HE2 0.15 -0.06 -0.18 -0.04 7.38 7.25 2fj6A4 PHE 33 HZ 0.31 -0.09 -0.09 -0.04 7.32 7.41 2fj6A4 PRO 34 HA -0.31 0.11 0.39 -0.51 4.44 4.12 2fj6A4 PRO 34 HB2 -0.37 0.04 0.15 -0.04 2.28 2.06 2fj6A4 PRO 34 HB3 -0.39 0.05 0.08 -0.04 2.02 1.72 2fj6A4 PRO 34 HG2 -1.10 0.04 0.09 -0.04 2.03 1.02 2fj6A4 PRO 34 HG3 -0.65 -0.00 0.03 -0.04 2.03 1.37 2fj6A4 PRO 34 HD2 -1.87 0.05 0.14 -0.04 3.68 1.97 2fj6A4 PRO 34 HD3 -1.03 0.17 0.15 -0.04 3.65 2.90 2fj6A4 LYS 35 H -0.05 0.68 0.31 -0.55 8.42 8.80 2fj6A4 LYS 35 HA 0.37 -0.05 0.32 -0.75 4.32 4.20 2fj6A4 LYS 35 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 2fj6A4 LYS 35 HB3 0.02 -0.04 0.03 -0.04 1.79 1.77 2fj6A4 LYS 35 HG2 -0.50 -0.08 -0.05 -0.04 1.46 0.79 2fj6A4 LYS 35 HG3 -0.20 0.25 0.06 -0.04 1.46 1.53 2fj6A4 LYS 35 HD2 -0.50 -0.06 -0.03 -0.04 1.69 1.06 2fj6A4 LYS 35 HD3 -1.12 0.07 -0.03 -0.04 1.68 0.56 2fj6A4 LYS 35 HE2 -0.20 0.04 -0.01 -0.04 2.99 2.78 2fj6A4 LYS 35 HE3 -0.18 0.04 0.01 -0.04 2.99 2.81 2fj6A4 THR 36 H -0.05 0.08 -0.41 -0.55 8.28 7.35 2fj6A4 THR 36 HA 0.01 0.16 0.71 -0.75 4.39 4.52 2fj6A4 THR 36 HB 0.01 0.02 0.17 -0.04 4.32 4.48 2fj6A4 THR 36 HG23 0.00 0.01 -0.06 -0.04 1.22 1.14 2fj6A4 SER 37 H 0.03 0.37 -0.56 -0.55 8.46 7.75 2fj6A4 SER 37 HA 0.05 0.02 0.39 -0.75 4.49 4.19 2fj6A4 SER 37 HB2 -0.07 0.10 -0.46 -0.04 3.95 3.48 2fj6A4 SER 37 HB3 -0.11 -0.06 -0.09 -0.04 3.93 3.62 2fj6A4 THR 38 H 0.11 0.25 0.06 -0.55 8.28 8.15 2fj6A4 THR 38 HA 0.16 0.15 0.87 -0.75 4.39 4.82 2fj6A4 THR 38 HB 0.29 -0.10 -0.03 -0.04 4.32 4.43 2fj6A4 THR 38 HG23 0.20 0.03 -0.01 -0.04 1.22 1.40 2fj6A4 ASP 39 H 0.05 0.26 0.06 -0.55 8.40 8.22 2fj6A4 ASP 39 HA 0.18 0.21 0.81 -0.75 4.63 5.08 2fj6A4 ASP 39 HB2 0.05 0.19 -0.09 -0.04 2.71 2.82 2fj6A4 ASP 39 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.67 2fj6A4 TYR 40 H -0.02 0.27 0.12 -0.55 8.29 8.11 2fj6A4 TYR 40 HA -0.89 0.10 0.38 -0.75 4.56 3.39 2fj6A4 TYR 40 HB2 -0.85 0.07 0.13 -0.04 3.06 2.37 2fj6A4 TYR 40 HB3 -0.32 -0.01 0.10 -0.04 2.98 2.71 2fj6A4 TYR 40 HD2 -1.72 -0.01 -0.09 -0.04 7.15 5.29 2fj6A4 TYR 40 HE2 -0.40 0.03 -0.02 -0.04 6.85 6.41 2fj6A4 HIS 41 H 0.21 0.10 -0.10 -0.55 8.41 8.07 2fj6A4 HIS 41 HA -0.10 0.13 0.41 -0.75 4.63 4.30 2fj6A4 HIS 41 HB2 -0.04 -0.06 0.08 -0.04 3.26 3.20 2fj6A4 HIS 41 HB3 -0.05 0.09 -0.03 -0.04 3.20 3.17 2fj6A4 HIS 41 HD2 0.03 -0.10 0.06 -0.04 6.97 6.92 2fj6A4 HIS 41 HE1 0.00 0.05 -0.00 -0.04 7.75 7.75 2fj6A4 GLU 42 H 0.01 0.02 -0.18 -0.55 8.60 7.90 2fj6A4 GLU 42 HA -0.05 0.11 0.39 -0.75 4.29 3.99 2fj6A4 GLU 42 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.06 2fj6A4 GLU 42 HB3 -0.11 -0.00 0.04 -0.04 1.99 1.88 2fj6A4 GLU 42 HG2 -0.07 0.02 0.03 -0.04 2.34 2.28 2fj6A4 GLU 42 HG3 -0.09 0.03 -0.03 -0.04 2.34 2.21 2fj6A4 ILE 43 H -0.17 0.56 -0.02 -0.55 8.25 8.07 2fj6A4 ILE 43 HA -0.20 0.07 0.47 -0.75 4.18 3.77 2fj6A4 ILE 43 HB -0.21 0.11 0.09 -0.04 1.89 1.84 2fj6A4 ILE 43 HG12 -0.41 0.04 0.04 -0.04 1.49 1.12 2fj6A4 ILE 43 HG13 -0.21 -0.09 0.05 -0.04 1.21 0.92 2fj6A4 ILE 43 HG23 -0.29 -0.00 -0.11 -0.04 0.93 0.49 2fj6A4 ILE 43 HD13 0.11 0.03 0.05 -0.04 0.88 1.03 2fj6A4 SER 44 H -0.40 0.51 -0.17 -0.55 8.46 7.86 2fj6A4 SER 44 HA -0.52 -0.02 0.38 -0.75 4.49 3.59 2fj6A4 SER 44 HB2 -0.37 -0.06 0.03 -0.04 3.95 3.51 2fj6A4 SER 44 HB3 -0.86 0.05 0.18 -0.04 3.93 3.25 2fj6A4 SER 45 H -0.17 0.47 -0.23 -0.55 8.46 7.98 2fj6A4 SER 45 HA -0.10 0.03 0.41 -0.75 4.49 4.07 2fj6A4 SER 45 HB2 -0.04 0.09 0.07 -0.04 3.95 4.02 2fj6A4 SER 45 HB3 -0.05 -0.03 0.06 -0.04 3.93 3.87 2fj6A4 TYR 46 H -0.03 0.34 -0.28 -0.55 8.29 7.77 2fj6A4 TYR 46 HA -0.11 0.02 0.39 -0.75 4.56 4.11 2fj6A4 TYR 46 HB2 -0.17 0.07 0.16 -0.04 3.06 3.07 2fj6A4 TYR 46 HB3 -0.20 0.10 0.19 -0.04 2.98 3.02 2fj6A4 TYR 46 HD2 -0.09 0.02 -0.06 -0.04 7.15 6.98 2fj6A4 TYR 46 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 2fj6A4 LEU 47 H -0.15 0.62 -0.09 -0.55 8.37 8.20 2fj6A4 LEU 47 HA -0.19 -0.01 0.43 -0.75 4.35 3.84 2fj6A4 LEU 47 HB2 -0.31 0.08 0.11 -0.04 1.64 1.47 2fj6A4 LEU 47 HB3 -0.06 -0.01 -0.05 -0.04 1.64 1.48 2fj6A4 LEU 47 HG -0.20 0.07 0.03 -0.04 1.64 1.49 2fj6A4 LEU 47 HD13 -1.04 -0.02 -0.06 -0.04 0.93 -0.24 2fj6A4 LEU 47 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 2fj6A4 GLU 48 H -0.15 0.58 -0.10 -0.55 8.60 8.38 2fj6A4 GLU 48 HA -0.08 0.02 0.39 -0.75 4.29 3.87 2fj6A4 GLU 48 HB2 -0.11 0.02 0.19 -0.04 2.09 2.15 2fj6A4 GLU 48 HB3 -0.08 -0.04 -0.01 -0.04 1.99 1.82 2fj6A4 GLU 48 HG2 -0.07 -0.04 0.05 -0.04 2.34 2.25 2fj6A4 GLU 48 HG3 -0.12 0.07 0.08 -0.04 2.34 2.33 2fj6A4 LEU 49 H -0.13 0.67 -0.19 -0.55 8.37 8.18 2fj6A4 LEU 49 HA -0.09 -0.01 0.39 -0.75 4.35 3.89 2fj6A4 LEU 49 HB2 -0.17 0.12 0.17 -0.04 1.64 1.72 2fj6A4 LEU 49 HB3 -0.12 -0.10 0.00 -0.04 1.64 1.38 2fj6A4 LEU 49 HG -0.07 -0.03 0.04 -0.04 1.64 1.53 2fj6A4 LEU 49 HD13 -0.04 -0.05 -0.11 -0.04 0.93 0.68 2fj6A4 LEU 49 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.79 2fj6A4 ASN 50 H -0.20 0.31 -0.44 -0.55 8.53 7.65 2fj6A4 ASN 50 HA -0.12 -0.04 0.48 -0.75 4.76 4.33 2fj6A4 ASN 50 HB2 -0.11 0.22 0.21 -0.04 2.88 3.16 2fj6A4 ASN 50 HB3 0.07 -0.28 0.04 -0.04 2.79 2.58 2fj6A4 ASN 50 HD21 -0.55 -0.06 -0.09 -0.04 7.03 6.30 2fj6A4 ASN 50 HD22 -1.31 -0.11 -0.04 -0.04 7.74 6.24 2fj6A4 ALA 51 H -0.03 0.15 0.26 -0.55 8.40 8.24 2fj6A4 ALA 51 HA -0.04 0.18 0.47 -0.75 4.34 4.20 2fj6A4 ALA 51 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2fj6A4 ASP 52 H 0.06 0.07 -0.04 -0.55 8.40 7.94 2fj6A4 ASP 52 HA 0.02 0.12 0.42 -0.75 4.63 4.44 2fj6A4 ASP 52 HB2 0.17 -0.04 0.05 -0.04 2.71 2.85 2fj6A4 ASP 52 HB3 -0.08 0.07 -0.02 -0.04 2.70 2.63 2fj6A4 TYR 53 H 0.25 0.06 -0.38 -0.55 8.29 7.68 2fj6A4 TYR 53 HA 0.08 0.13 0.56 -0.75 4.56 4.58 2fj6A4 TYR 53 HB2 -0.02 0.12 0.05 -0.04 3.06 3.17 2fj6A4 TYR 53 HB3 0.09 -0.06 -0.01 -0.04 2.98 2.96 2fj6A4 TYR 53 HD2 0.15 -0.08 -0.07 -0.04 7.15 7.11 2fj6A4 TYR 53 HE2 -0.31 0.02 -0.12 -0.04 6.85 6.40 2fj6A4 LEU 54 H 0.02 0.13 -0.48 -0.55 8.37 7.50 2fj6A4 LEU 54 HA -0.08 0.08 0.41 -0.75 4.35 4.00 2fj6A4 LEU 54 HB2 -0.13 0.25 0.15 -0.04 1.64 1.87 2fj6A4 LEU 54 HB3 -0.31 0.08 0.17 -0.04 1.64 1.54 2fj6A4 LEU 54 HG -0.59 -0.09 -0.23 -0.04 1.64 0.68 2fj6A4 LEU 54 HD13 -0.13 0.05 0.13 -0.04 0.93 0.94 2fj6A4 LEU 54 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.67 2fj6A4 HIS 55 H -0.04 0.29 -0.37 -0.55 8.41 7.75 2fj6A4 HIS 55 HA 0.03 0.09 0.63 -0.75 4.63 4.62 2fj6A4 HIS 55 HB2 -0.00 0.08 0.08 -0.04 3.26 3.38 2fj6A4 HIS 55 HB3 0.01 -0.03 0.19 -0.04 3.20 3.32 2fj6A4 HIS 55 HD2 -0.00 0.13 0.05 -0.04 6.97 7.09 2fj6A4 HIS 55 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2fj6A4 THR 56 H 0.08 0.52 -0.80 -0.55 8.28 7.53 2fj6A4 THR 56 HA 0.14 0.08 0.65 -0.75 4.39 4.51 2fj6A4 THR 56 HB 0.32 0.03 0.06 -0.04 4.32 4.69 2fj6A4 THR 56 HG23 0.27 -0.03 0.09 -0.04 1.22 1.51 2fj6A4 MET 57 H 0.08 0.31 0.06 -0.55 8.47 8.38 2fj6A4 MET 57 HA 0.14 0.09 0.48 -0.75 4.52 4.48 2fj6A4 MET 57 HB2 0.04 0.07 0.17 -0.04 2.15 2.38 2fj6A4 MET 57 HB3 0.05 -0.05 0.01 -0.04 2.03 2.01 2fj6A4 MET 57 HG2 0.02 0.21 0.04 -0.04 2.63 2.85 2fj6A4 MET 57 HG3 -0.02 0.02 0.05 -0.04 2.56 2.56 2fj6A4 MET 57 HE3 -0.03 -0.03 0.04 -0.04 2.10 2.04 2fj6A4 ALA 58 H 0.08 0.18 -0.15 -0.55 8.40 7.96 2fj6A4 ALA 58 HA 0.06 0.08 0.35 -0.75 4.34 4.07 2fj6A4 ALA 58 HB3 0.05 0.04 0.01 -0.04 1.41 1.47 2fj6A4 THR 59 H 0.08 0.17 -0.54 -0.55 8.28 7.44 2fj6A4 THR 59 HA -0.01 0.06 0.42 -0.75 4.39 4.11 2fj6A4 THR 59 HB -0.01 0.21 0.08 -0.04 4.32 4.56 2fj6A4 THR 59 HG23 -0.10 -0.00 -0.08 -0.04 1.22 0.99 2fj6A4 PHE 60 H 0.07 0.33 -0.14 -0.55 8.34 8.05 2fj6A4 PHE 60 HA -0.26 0.05 0.42 -0.75 4.62 4.09 2fj6A4 PHE 60 HB2 -0.08 0.06 0.10 -0.04 3.15 3.20 2fj6A4 PHE 60 HB3 -0.04 0.11 0.21 -0.04 3.06 3.29 2fj6A4 PHE 60 HD2 -0.05 0.04 -0.06 -0.04 7.28 7.17 2fj6A4 PHE 60 HE2 -0.58 0.00 -0.07 -0.04 7.38 6.69 2fj6A4 PHE 60 HZ -0.42 -0.06 -0.10 -0.04 7.32 6.71 2fj6A4 ASP 61 H 0.13 0.70 -0.03 -0.55 8.40 8.65 2fj6A4 ASP 61 HA -0.00 -0.01 0.36 -0.75 4.63 4.22 2fj6A4 ASP 61 HB2 0.11 0.09 0.10 -0.04 2.71 2.96 2fj6A4 ASP 61 HB3 0.06 0.09 0.04 -0.04 2.70 2.84 2fj6A4 GLU 62 H -0.00 0.39 -0.41 -0.55 8.60 8.03 2fj6A4 GLU 62 HA 0.02 0.02 0.40 -0.75 4.29 3.98 2fj6A4 GLU 62 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 2fj6A4 GLU 62 HB3 -0.02 0.14 0.14 -0.04 1.99 2.21 2fj6A4 GLU 62 HG2 -0.00 -0.01 -0.19 -0.04 2.34 2.10 2fj6A4 GLU 62 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 2fj6A4 ALA 63 H -0.08 0.47 -0.20 -0.55 8.40 8.04 2fj6A4 ALA 63 HA 0.03 0.01 0.41 -0.75 4.34 4.04 2fj6A4 ALA 63 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2fj6A4 TRP 64 H -0.07 0.66 -0.10 -0.55 7.97 7.91 2fj6A4 TRP 64 HA 0.05 -0.03 0.38 -0.75 4.62 4.26 2fj6A4 TRP 64 HB2 -0.56 0.02 0.08 -0.04 3.23 2.73 2fj6A4 TRP 64 HB3 -0.09 0.16 0.12 -0.04 3.23 3.38 2fj6A4 TRP 64 HD1 -0.09 0.07 -0.19 -0.04 7.22 6.96 2fj6A4 TRP 64 HE1 -0.04 0.03 -0.03 -0.04 10.20 10.12 2fj6A4 TRP 64 HE3 -0.67 0.06 -0.05 -0.04 7.59 6.89 2fj6A4 TRP 64 HZ2 0.16 0.04 -0.02 -0.04 7.44 7.57 2fj6A4 TRP 64 HZ3 -0.38 -0.02 -0.14 -0.04 7.13 6.56 2fj6A4 TRP 64 HH2 0.09 0.02 -0.25 -0.04 7.19 7.01 2fj6A4 ASP 65 H 0.15 0.52 -0.19 -0.55 8.40 8.33 2fj6A4 ASP 65 HA 0.06 -0.03 0.36 -0.75 4.63 4.27 2fj6A4 ASP 65 HB2 0.04 0.21 0.19 -0.04 2.71 3.11 2fj6A4 ASP 65 HB3 0.02 -0.03 0.01 -0.04 2.70 2.67 2fj6A4 GLN 66 H 0.02 0.42 -0.34 -0.55 8.47 8.03 2fj6A4 GLN 66 HA 0.00 0.03 0.48 -0.75 4.36 4.12 2fj6A4 GLN 66 HB2 0.08 0.16 0.19 -0.04 2.15 2.54 2fj6A4 GLN 66 HB3 0.13 -0.04 -0.00 -0.04 2.02 2.07 2fj6A4 GLN 66 HG2 0.04 0.00 0.01 -0.04 2.40 2.41 2fj6A4 GLN 66 HG3 0.06 -0.05 0.00 -0.04 2.39 2.36 2fj6A4 GLN 66 HE21 0.12 -0.02 -0.01 -0.04 6.97 7.01 2fj6A4 GLN 66 HE22 0.08 -0.00 -0.01 -0.04 7.69 7.72 2fj6A4 TYR 67 H -0.05 0.65 0.01 -0.55 8.29 8.34 2fj6A4 TYR 67 HA -0.80 0.02 0.38 -0.75 4.56 3.40 2fj6A4 TYR 67 HB2 -0.37 0.03 0.08 -0.04 3.06 2.76 2fj6A4 TYR 67 HB3 -0.74 0.07 0.23 -0.04 2.98 2.51 2fj6A4 TYR 67 HD2 -1.42 0.02 -0.04 -0.04 7.15 5.67 2fj6A4 TYR 67 HE2 -0.20 0.07 -0.08 -0.04 6.85 6.59 2fj6A4 GLU 68 H -0.40 0.67 -0.02 -0.55 8.60 8.30 2fj6A4 GLU 68 HA -0.39 -0.01 0.40 -0.75 4.29 3.53 2fj6A4 GLU 68 HB2 -0.19 -0.00 0.00 -0.04 2.09 1.86 2fj6A4 GLU 68 HB3 -0.27 -0.05 0.08 -0.04 1.99 1.71 2fj6A4 GLU 68 HG2 -0.18 0.21 0.13 -0.04 2.34 2.47 2fj6A4 GLU 68 HG3 -0.11 0.05 0.05 -0.04 2.34 2.29 2fj6A4 SER 69 H -0.13 0.44 -0.22 -0.55 8.46 8.00 2fj6A4 SER 69 HA -0.03 -0.02 0.33 -0.75 4.49 4.02 2fj6A4 SER 69 HB2 -0.02 -0.07 0.10 -0.04 3.95 3.93 2fj6A4 SER 69 HB3 -0.04 0.14 0.20 -0.04 3.93 4.19 2fj6A4 GLU 70 H -0.19 0.37 -0.61 -0.55 8.60 7.63 2fj6A4 GLU 70 HA -0.04 0.07 0.63 -0.75 4.29 4.19 2fj6A4 GLU 70 HB2 -0.25 0.07 0.22 -0.04 2.09 2.09 2fj6A4 GLU 70 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 2fj6A4 GLU 70 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2fj6A4 GLU 70 HG3 0.03 -0.04 -0.05 -0.04 2.34 2.24 2fj6A4 VAL 71 H -0.41 0.55 0.21 -0.55 8.24 8.04 2fj6A4 VAL 71 HA -0.13 0.11 0.66 -0.75 4.13 4.01 2fj6A4 VAL 71 HB -0.48 0.00 0.04 -0.04 2.12 1.65 2fj6A4 VAL 71 HG13 -0.09 -0.02 0.07 -0.04 0.97 0.88 2fj6A4 VAL 71 HG23 -0.51 0.02 0.04 -0.04 0.95 0.47 2fj6A4 HIS 72 H -0.09 0.84 0.06 -0.55 8.41 8.68 2fj6A4 HIS 72 HA -0.05 0.07 0.54 -0.75 4.63 4.43 2fj6A4 HIS 72 HB2 -0.11 -0.15 0.11 -0.04 3.26 3.07 2fj6A4 HIS 72 HB3 -0.07 0.03 -0.12 -0.04 3.20 2.99 2fj6A4 HIS 72 HD2 -0.01 0.02 -0.09 -0.04 6.97 6.84 2fj6A4 HIS 72 HE1 0.09 -0.05 0.02 -0.04 7.75 7.76 2fj6A4 GLY 73 H -0.03 0.18 -0.55 -0.55 8.43 7.48 2fj6A4 GLY 73 HA2 -0.02 0.05 0.47 -0.51 4.01 3.99 2fj6A4 GLY 73 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 2fj6A4 ARG 74 H -0.08 0.15 -0.58 -0.55 8.46 7.40 2fj6A4 ARG 74 HA -0.04 0.09 0.52 -0.75 4.34 4.15 2fj6A4 ARG 74 HB2 -0.05 0.26 0.09 -0.04 1.90 2.15 2fj6A4 ARG 74 HB3 -0.03 -0.08 0.01 -0.04 1.80 1.67 2fj6A4 ARG 74 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.60 2fj6A4 ARG 74 HG3 -0.04 0.05 -0.02 -0.04 1.67 1.62 2fj6A4 ARG 74 HD2 -0.04 0.02 0.06 -0.04 3.22 3.22 2fj6A4 ARG 74 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2fj6A4 LEU 75 H -0.02 0.13 0.07 -0.55 8.37 8.00 2fj6A4 LEU 75 HA -0.02 0.15 0.53 -0.75 4.35 4.26 2fj6A4 LEU 75 HB2 -0.01 -0.01 0.18 -0.04 1.64 1.76 2fj6A4 LEU 75 HB3 0.01 0.00 0.25 -0.04 1.64 1.86 2fj6A4 LEU 75 HG -0.01 -0.02 0.06 -0.04 1.64 1.64 2fj6A4 LEU 75 HD13 -0.01 0.01 0.01 -0.04 0.93 0.91 2fj6A4 LEU 75 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 2fj6A4 GLU 76 H -0.04 0.56 -0.80 -0.55 8.60 7.77 2fj6A4 GLU 76 HA 0.05 0.18 0.65 -0.75 4.29 4.42 2fj6A4 GLU 76 HB2 0.05 0.01 0.13 -0.04 2.09 2.24 2fj6A4 GLU 76 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.89 2fj6A4 GLU 76 HG2 -0.04 0.09 0.05 -0.04 2.34 2.40 2fj6A4 GLU 76 HG3 -0.06 -0.15 -0.19 -0.04 2.34 1.91 2fj6A4 HIS 77 H 0.13 0.13 -0.59 -0.55 8.41 7.54 2fj6A4 HIS 77 HA 0.03 -0.06 0.37 -0.75 4.63 4.21 2fj6A4 HIS 77 HB2 -0.02 -0.02 0.07 -0.04 3.26 3.26 2fj6A4 HIS 77 HB3 0.02 0.03 0.13 -0.04 3.20 3.33 2fj6A4 HIS 77 HD2 -0.05 -0.01 -0.01 -0.04 6.97 6.86 2fj6A4 HIS 77 HE1 -0.91 -0.05 -0.05 -0.04 7.75 6.69 2fj6A4 HIS 78 H 0.46 0.02 0.30 -0.55 8.41 8.65 2fj6A4 HIS 78 HA 0.13 -0.08 0.39 -0.75 4.63 4.31 2fj6A4 HIS 78 HB2 -0.27 0.21 -0.28 -0.04 3.26 2.88 2fj6A4 HIS 78 HB3 0.10 -0.17 0.20 -0.04 3.20 3.29 2fj6A4 HIS 78 HD2 0.29 0.01 0.09 -0.04 6.97 7.32 2fj6A4 HIS 78 HE1 0.07 -0.02 0.01 -0.04 7.75 7.77 2fj6A4 HIS 79 H 0.27 -0.05 0.13 -0.55 8.41 8.22 2fj6A4 HIS 79 HA 0.10 0.16 0.39 -0.75 4.63 4.52 2fj6A4 HIS 79 HB2 0.09 -0.07 0.06 -0.04 3.26 3.31 2fj6A4 HIS 79 HB3 0.06 -0.01 0.09 -0.04 3.20 3.30 2fj6A4 HIS 79 HD2 0.05 -0.02 -0.04 -0.04 6.97 6.91 2fj6A4 HIS 79 HE1 0.00 0.03 -0.04 -0.04 7.75 7.71 2fj6A4 HIS 80 H 0.07 0.11 -0.09 -0.55 8.41 7.95 2fj6A4 HIS 80 HA -0.20 0.07 0.54 -0.75 4.63 4.28 2fj6A4 HIS 80 HB2 -0.02 0.20 -0.27 -0.04 3.26 3.13 2fj6A4 HIS 80 HB3 -0.02 -0.00 0.13 -0.04 3.20 3.27 2fj6A4 HIS 80 HD2 -0.02 0.07 0.01 -0.04 6.97 6.99 2fj6A4 HIS 80 HE1 -0.04 -0.04 -0.04 -0.04 7.75 7.59 2fj6A4 HIS 81 H -0.44 0.07 -0.02 -0.55 8.41 7.48 2fj6A4 HIS 81 HA -0.08 -0.07 0.39 -0.75 4.63 4.12 2fj6A4 HIS 81 HB2 -0.03 -0.04 -0.17 -0.04 3.26 2.98 2fj6A4 HIS 81 HB3 0.10 0.22 0.26 -0.04 3.20 3.73 2fj6A4 HIS 81 HD2 0.05 0.01 -0.15 -0.04 6.97 6.84 2fj6A4 HIS 81 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 2fj6A4 HIS 82 H -0.17 0.06 0.03 -0.55 8.41 7.78 2fj6A4 HIS 82 HA 0.01 0.27 0.53 -0.75 4.63 4.69 2fj6A4 HIS 82 HB2 0.07 0.01 -0.32 -0.04 3.26 2.98 2fj6A4 HIS 82 HB3 0.05 -0.03 0.01 -0.04 3.20 3.19 2fj6A4 HIS 82 HD2 0.07 -0.03 -0.00 -0.04 6.97 6.96 2fj6A4 HIS 82 HE1 0.03 0.00 0.03 -0.04 7.75 7.77