============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 4 1.040 9.648 0.752 -2.263 -99.200 -91.000 TRP6 4 1.020 11.193 2.452 -2.802 -99.200 -91.000 TYR 15 0.840 13.705 9.405 4.268 -99.200 -91.000 TYR 16 0.840 6.461 6.353 1.554 -99.200 -91.000 TYR 17 0.840 16.429 2.699 3.494 -99.200 -91.000 TRP 26 1.040 12.532 12.881 -0.546 -99.200 -91.000 TRP6 26 1.020 12.488 13.910 1.577 -99.200 -91.000 TRP 45 1.040 -12.498 -1.930 4.353 -99.200 -91.000 TRP6 45 1.020 -13.487 -0.172 5.574 -99.200 -91.000 TYR 56 0.840 -13.620 9.823 2.324 -99.200 -91.000 TYR 57 0.840 -7.483 4.818 3.385 -99.200 -91.000 TYR 58 0.840 -16.926 4.825 0.376 -99.200 -91.000 TRP 67 1.040 -11.087 9.735 9.866 -99.200 -91.000 TRP6 67 1.020 -10.769 11.613 8.473 -99.200 -91.000 PHE 72 1.000 -7.415 -4.674 5.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6wA5 MET 1 H -0.02 0.00 0.16 -0.55 8.47 8.06 1o6wA5 MET 1 HA -0.02 -0.03 0.24 -0.75 4.52 3.95 1o6wA5 MET 1 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.17 1o6wA5 MET 1 HB3 -0.01 -0.03 -0.02 -0.04 2.03 1.93 1o6wA5 MET 1 HG2 -0.03 -0.00 0.02 -0.04 2.63 2.58 1o6wA5 MET 1 HG3 -0.03 0.02 0.06 -0.04 2.56 2.57 1o6wA5 MET 1 HE3 -0.07 0.00 -0.01 -0.04 2.10 1.99 1o6wA5 SER 2 H -0.01 0.22 0.08 -0.55 8.46 8.20 1o6wA5 SER 2 HA -0.05 0.22 0.62 -0.75 4.49 4.53 1o6wA5 SER 2 HB2 -0.04 -0.11 0.23 -0.04 3.95 4.00 1o6wA5 SER 2 HB3 -0.02 0.19 -0.04 -0.04 3.93 4.03 1o6wA5 ILE 3 H -0.08 0.18 0.16 -0.55 8.25 7.96 1o6wA5 ILE 3 HA -0.29 0.02 0.45 -0.75 4.18 3.61 1o6wA5 ILE 3 HB -0.31 0.01 0.07 -0.04 1.89 1.61 1o6wA5 ILE 3 HG12 -0.16 0.04 0.09 -0.04 1.49 1.42 1o6wA5 ILE 3 HG13 -0.10 -0.01 0.16 -0.04 1.21 1.22 1o6wA5 ILE 3 HG23 -0.67 -0.04 0.06 -0.04 0.93 0.25 1o6wA5 ILE 3 HD13 -0.06 0.02 0.03 -0.04 0.88 0.83 1o6wA5 TRP 4 H 0.02 0.00 -0.30 -0.55 7.97 7.15 1o6wA5 TRP 4 HA -0.16 0.24 0.88 -0.75 4.62 4.82 1o6wA5 TRP 4 HB2 -0.14 -0.03 -0.03 -0.04 3.23 2.99 1o6wA5 TRP 4 HB3 -0.15 0.06 -0.07 -0.04 3.23 3.03 1o6wA5 TRP 4 HD1 -0.06 -0.00 -0.10 -0.04 7.22 7.02 1o6wA5 TRP 4 HE1 -0.01 -0.01 -0.07 -0.04 10.20 10.06 1o6wA5 TRP 4 HE3 -0.01 -0.01 -0.51 -0.04 7.59 7.02 1o6wA5 TRP 4 HZ2 0.02 -0.00 -0.04 -0.04 7.44 7.38 1o6wA5 TRP 4 HZ3 0.06 0.07 -0.23 -0.04 7.13 6.98 1o6wA5 TRP 4 HH2 0.04 0.04 -0.10 -0.04 7.19 7.13 1o6wA5 LYS 5 H 0.19 0.28 0.21 -0.55 8.42 8.54 1o6wA5 LYS 5 HA 0.00 0.09 0.77 -0.75 4.32 4.43 1o6wA5 LYS 5 HB2 0.02 0.05 0.03 -0.04 1.87 1.92 1o6wA5 LYS 5 HB3 0.01 0.13 -0.03 -0.04 1.79 1.85 1o6wA5 LYS 5 HG2 0.29 -0.01 -0.19 -0.04 1.46 1.50 1o6wA5 LYS 5 HG3 0.05 0.06 -0.28 -0.04 1.46 1.25 1o6wA5 LYS 5 HD2 0.10 0.00 -0.04 -0.04 1.69 1.71 1o6wA5 LYS 5 HD3 0.07 0.02 -0.07 -0.04 1.68 1.67 1o6wA5 LYS 5 HE2 0.01 -0.05 0.08 -0.04 2.99 2.99 1o6wA5 LYS 5 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1o6wA5 GLU 6 H -0.01 0.19 0.15 -0.55 8.60 8.39 1o6wA5 GLU 6 HA 0.06 0.19 1.00 -0.75 4.29 4.78 1o6wA5 GLU 6 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.14 1o6wA5 GLU 6 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 1o6wA5 GLU 6 HG2 0.11 0.03 -0.04 -0.04 2.34 2.39 1o6wA5 GLU 6 HG3 0.27 0.04 -0.06 -0.04 2.34 2.55 1o6wA5 ALA 7 H -0.32 0.56 0.36 -0.55 8.40 8.46 1o6wA5 ALA 7 HA -0.14 0.18 0.88 -0.75 4.34 4.51 1o6wA5 ALA 7 HB3 -0.53 0.00 -0.04 -0.04 1.41 0.80 1o6wA5 LYS 8 H -0.04 0.19 0.15 -0.55 8.42 8.17 1o6wA5 LYS 8 HA 0.07 0.33 0.97 -0.75 4.32 4.93 1o6wA5 LYS 8 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.77 1o6wA5 LYS 8 HB3 0.06 0.08 -0.02 -0.04 1.79 1.87 1o6wA5 LYS 8 HG2 0.07 -0.15 -0.12 -0.04 1.46 1.22 1o6wA5 LYS 8 HG3 0.07 0.04 -0.47 -0.04 1.46 1.06 1o6wA5 LYS 8 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 1o6wA5 LYS 8 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 1o6wA5 LYS 8 HE2 0.04 0.06 -0.10 -0.04 2.99 2.96 1o6wA5 LYS 8 HE3 0.02 -0.04 -0.19 -0.04 2.99 2.74 1o6wA5 ASP 9 H 0.23 0.64 0.24 -0.55 8.40 8.96 1o6wA5 ASP 9 HA 0.07 0.16 0.42 -0.75 4.63 4.53 1o6wA5 ASP 9 HB2 0.22 0.19 0.15 -0.04 2.71 3.23 1o6wA5 ASP 9 HB3 0.22 -0.30 0.14 -0.04 2.70 2.73 1o6wA5 ALA 10 H 0.07 0.16 0.17 -0.55 8.40 8.26 1o6wA5 ALA 10 HA 0.04 0.16 0.39 -0.75 4.34 4.19 1o6wA5 ALA 10 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1o6wA5 SER 11 H 0.10 -0.11 -0.37 -0.55 8.46 7.54 1o6wA5 SER 11 HA 0.04 0.23 0.68 -0.75 4.49 4.69 1o6wA5 SER 11 HB2 0.09 -0.11 0.04 -0.04 3.95 3.93 1o6wA5 SER 11 HB3 0.06 0.05 -0.07 -0.04 3.93 3.93 1o6wA5 GLY 12 H 0.11 -0.07 -0.31 -0.55 8.43 7.61 1o6wA5 GLY 12 HA2 0.06 0.23 0.81 -0.51 4.01 4.60 1o6wA5 GLY 12 HA3 0.07 0.10 0.18 -0.51 4.01 3.85 1o6wA5 ARG 13 H 0.17 -0.17 0.06 -0.55 8.46 7.98 1o6wA5 ARG 13 HA 0.15 0.18 0.64 -0.75 4.34 4.56 1o6wA5 ARG 13 HB2 0.59 -0.08 0.06 -0.04 1.90 2.42 1o6wA5 ARG 13 HB3 0.35 0.11 0.05 -0.04 1.80 2.28 1o6wA5 ARG 13 HG2 0.12 0.09 -0.03 -0.04 1.67 1.81 1o6wA5 ARG 13 HG3 0.14 -0.04 -0.17 -0.04 1.67 1.55 1o6wA5 ARG 13 HD2 0.08 0.07 -0.03 -0.04 3.22 3.30 1o6wA5 ARG 13 HD3 0.24 -0.20 0.03 -0.04 3.22 3.24 1o6wA5 ILE 14 H 0.13 0.14 0.20 -0.55 8.25 8.18 1o6wA5 ILE 14 HA 0.02 0.24 0.75 -0.75 4.18 4.44 1o6wA5 ILE 14 HB 0.04 -0.03 0.19 -0.04 1.89 2.05 1o6wA5 ILE 14 HG12 0.04 0.05 -0.04 -0.04 1.49 1.51 1o6wA5 ILE 14 HG13 0.06 -0.00 0.09 -0.04 1.21 1.32 1o6wA5 ILE 14 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1o6wA5 ILE 14 HD13 0.06 -0.00 0.01 -0.04 0.88 0.91 1o6wA5 TYR 15 H -0.23 0.64 0.41 -0.55 8.29 8.56 1o6wA5 TYR 15 HA -0.42 0.12 0.93 -0.75 4.56 4.43 1o6wA5 TYR 15 HB2 -1.40 0.23 0.13 -0.04 3.06 1.97 1o6wA5 TYR 15 HB3 -1.62 -0.07 -0.19 -0.04 2.98 1.06 1o6wA5 TYR 15 HD2 -0.39 0.11 -0.20 -0.04 7.15 6.63 1o6wA5 TYR 15 HE2 -0.12 0.03 -0.47 -0.04 6.85 6.24 1o6wA5 TYR 16 H -0.22 0.17 0.09 -0.55 8.29 7.79 1o6wA5 TYR 16 HA -0.07 0.32 0.98 -0.75 4.56 5.03 1o6wA5 TYR 16 HB2 -0.19 -0.04 -0.08 -0.04 3.06 2.71 1o6wA5 TYR 16 HB3 -0.01 -0.06 -0.04 -0.04 2.98 2.83 1o6wA5 TYR 16 HD2 -0.19 0.04 -0.27 -0.04 7.15 6.68 1o6wA5 TYR 16 HE2 -0.07 -0.02 -0.10 -0.04 6.85 6.62 1o6wA5 TYR 17 H 0.27 0.55 0.32 -0.55 8.29 8.88 1o6wA5 TYR 17 HA 0.31 0.09 1.12 -0.75 4.56 5.33 1o6wA5 TYR 17 HB2 0.24 -0.00 -0.02 -0.04 3.06 3.23 1o6wA5 TYR 17 HB3 -0.04 -0.02 0.02 -0.04 2.98 2.90 1o6wA5 TYR 17 HD2 0.03 0.08 -0.19 -0.04 7.15 7.02 1o6wA5 TYR 17 HE2 -0.01 -0.00 -0.12 -0.04 6.85 6.67 1o6wA5 ASN 18 H 0.04 0.35 0.11 -0.55 8.53 8.48 1o6wA5 ASN 18 HA -0.94 0.30 0.80 -0.75 4.76 4.16 1o6wA5 ASN 18 HB2 -1.96 0.01 0.04 -0.04 2.88 0.93 1o6wA5 ASN 18 HB3 -0.51 -0.13 0.14 -0.04 2.79 2.24 1o6wA5 ASN 18 HD21 -1.08 0.04 -0.02 -0.04 7.03 5.93 1o6wA5 ASN 18 HD22 -0.62 0.01 0.01 -0.04 7.74 7.10 1o6wA5 THR 19 H -0.62 0.62 0.38 -0.55 8.28 8.12 1o6wA5 THR 19 HA -0.52 0.19 0.72 -0.75 4.39 4.03 1o6wA5 THR 19 HB -0.12 0.02 0.06 -0.04 4.32 4.23 1o6wA5 THR 19 HG23 -0.35 0.04 -0.06 -0.04 1.22 0.82 1o6wA5 LEU 20 H -0.39 0.14 0.15 -0.55 8.37 7.72 1o6wA5 LEU 20 HA -0.15 0.15 0.43 -0.75 4.35 4.03 1o6wA5 LEU 20 HB2 -0.30 -0.10 0.16 -0.04 1.64 1.36 1o6wA5 LEU 20 HB3 -0.16 0.07 0.02 -0.04 1.64 1.53 1o6wA5 LEU 20 HG -0.23 -0.08 0.11 -0.04 1.64 1.40 1o6wA5 LEU 20 HD13 -0.10 0.02 0.02 -0.04 0.93 0.83 1o6wA5 LEU 20 HD23 -0.19 0.02 -0.02 -0.04 0.89 0.66 1o6wA5 THR 21 H -0.28 -0.02 -0.20 -0.55 8.28 7.24 1o6wA5 THR 21 HA -0.08 0.26 0.75 -0.75 4.39 4.57 1o6wA5 THR 21 HB -0.06 0.06 0.10 -0.04 4.32 4.38 1o6wA5 THR 21 HG23 -0.12 -0.01 -0.07 -0.04 1.22 0.97 1o6wA5 LYS 22 H -0.18 -0.11 -0.70 -0.55 8.42 6.88 1o6wA5 LYS 22 HA 0.10 0.11 0.40 -0.75 4.32 4.18 1o6wA5 LYS 22 HB2 0.03 0.15 -0.29 -0.04 1.87 1.71 1o6wA5 LYS 22 HB3 0.12 -0.06 0.22 -0.04 1.79 2.03 1o6wA5 LYS 22 HG2 0.14 -0.05 0.03 -0.04 1.46 1.54 1o6wA5 LYS 22 HG3 0.02 0.20 -0.07 -0.04 1.46 1.57 1o6wA5 LYS 22 HD2 0.01 0.01 -0.13 -0.04 1.69 1.55 1o6wA5 LYS 22 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 1o6wA5 LYS 22 HE2 0.02 0.08 -0.01 -0.04 2.99 3.03 1o6wA5 LYS 22 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1o6wA5 LYS 23 H -0.11 -0.13 -0.25 -0.55 8.42 7.38 1o6wA5 LYS 23 HA 0.11 0.20 0.71 -0.75 4.32 4.58 1o6wA5 LYS 23 HB2 -0.03 -0.14 0.02 -0.04 1.87 1.68 1o6wA5 LYS 23 HB3 0.12 0.03 0.09 -0.04 1.79 1.99 1o6wA5 LYS 23 HG2 0.05 0.07 -0.02 -0.04 1.46 1.52 1o6wA5 LYS 23 HG3 -0.01 0.05 -0.15 -0.04 1.46 1.32 1o6wA5 LYS 23 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 1o6wA5 LYS 23 HD3 0.08 -0.00 0.02 -0.04 1.68 1.74 1o6wA5 LYS 23 HE2 0.03 0.07 -0.00 -0.04 2.99 3.04 1o6wA5 LYS 23 HE3 0.04 -0.03 0.01 -0.04 2.99 2.96 1o6wA5 SER 24 H 0.17 0.18 0.21 -0.55 8.46 8.48 1o6wA5 SER 24 HA 0.37 0.14 1.07 -0.75 4.49 5.31 1o6wA5 SER 24 HB2 0.11 -0.02 0.05 -0.04 3.95 4.04 1o6wA5 SER 24 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 1o6wA5 THR 25 H 0.23 0.54 0.32 -0.55 8.28 8.82 1o6wA5 THR 25 HA 0.23 0.08 0.62 -0.75 4.39 4.57 1o6wA5 THR 25 HB 0.31 0.01 -0.24 -0.04 4.32 4.36 1o6wA5 THR 25 HG23 -0.12 0.08 -0.11 -0.04 1.22 1.03 1o6wA5 TRP 26 H 0.31 0.05 0.25 -0.55 7.97 8.03 1o6wA5 TRP 26 HA -0.03 0.13 1.08 -0.75 4.62 5.04 1o6wA5 TRP 26 HB2 -0.03 -0.01 0.07 -0.04 3.23 3.22 1o6wA5 TRP 26 HB3 -0.04 0.08 0.13 -0.04 3.23 3.36 1o6wA5 TRP 26 HD1 0.02 -0.04 -0.10 -0.04 7.22 7.06 1o6wA5 TRP 26 HE1 -0.06 0.02 -0.11 -0.04 10.20 10.01 1o6wA5 TRP 26 HE3 0.01 0.12 -0.04 -0.04 7.59 7.64 1o6wA5 TRP 26 HZ2 -0.18 0.00 -0.05 -0.04 7.44 7.17 1o6wA5 TRP 26 HZ3 0.03 -0.09 -0.14 -0.04 7.13 6.89 1o6wA5 TRP 26 HH2 -0.09 -0.11 -0.01 -0.04 7.19 6.94 1o6wA5 GLU 27 H 0.10 -0.08 0.19 -0.55 8.60 8.28 1o6wA5 GLU 27 HA -0.03 0.21 0.90 -0.75 4.29 4.62 1o6wA5 GLU 27 HB2 0.00 0.08 -0.00 -0.04 2.09 2.12 1o6wA5 GLU 27 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1o6wA5 GLU 27 HG2 0.07 -0.12 0.15 -0.04 2.34 2.40 1o6wA5 GLU 27 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1o6wA5 LYS 28 H -0.02 0.18 0.11 -0.55 8.42 8.13 1o6wA5 LYS 28 HA 0.07 0.08 0.39 -0.75 4.32 4.10 1o6wA5 LYS 28 HB2 0.26 0.05 0.09 -0.04 1.87 2.23 1o6wA5 LYS 28 HB3 0.05 -0.01 0.09 -0.04 1.79 1.87 1o6wA5 LYS 28 HG2 -0.09 0.00 -0.14 -0.04 1.46 1.19 1o6wA5 LYS 28 HG3 0.03 0.01 -0.05 -0.04 1.46 1.41 1o6wA5 LYS 28 HD2 0.09 0.04 -0.04 -0.04 1.69 1.73 1o6wA5 LYS 28 HD3 -0.01 -0.08 -0.20 -0.04 1.68 1.36 1o6wA5 LYS 28 HE2 -0.12 -0.02 -0.15 -0.04 2.99 2.66 1o6wA5 LYS 28 HE3 0.02 0.03 -0.07 -0.04 2.99 2.92 1o6wA5 PRO 29 HA -0.10 0.12 0.41 -0.51 4.44 4.35 1o6wA5 PRO 29 HB2 -0.22 -0.16 0.05 -0.04 2.28 1.91 1o6wA5 PRO 29 HB3 -0.07 0.09 0.12 -0.04 2.02 2.12 1o6wA5 PRO 29 HG2 -2.04 0.01 0.04 -0.04 2.03 -0.01 1o6wA5 PRO 29 HG3 -0.75 0.14 0.09 -0.04 2.03 1.47 1o6wA5 PRO 29 HD2 -0.75 0.01 0.17 -0.04 3.68 3.06 1o6wA5 PRO 29 HD3 -0.59 0.33 0.28 -0.04 3.65 3.63 1o6wA5 LYS 30 H -0.02 0.24 0.19 -0.55 8.42 8.28 1o6wA5 LYS 30 HA -0.01 0.12 0.39 -0.75 4.32 4.06 1o6wA5 LYS 30 HB2 0.01 0.07 0.08 -0.04 1.87 1.99 1o6wA5 LYS 30 HB3 0.01 0.06 0.16 -0.04 1.79 1.97 1o6wA5 LYS 30 HG2 0.02 0.03 -0.32 -0.04 1.46 1.15 1o6wA5 LYS 30 HG3 0.02 0.08 -0.04 -0.04 1.46 1.48 1o6wA5 LYS 30 HD2 0.03 -0.25 0.10 -0.04 1.69 1.53 1o6wA5 LYS 30 HD3 0.04 0.08 0.01 -0.04 1.68 1.76 1o6wA5 LYS 30 HE2 0.02 0.07 0.03 -0.04 2.99 3.07 1o6wA5 LYS 30 HE3 0.01 0.02 0.09 -0.04 2.99 3.07 1o6wA5 GLU 31 H 0.02 0.08 -0.37 -0.55 8.60 7.78 1o6wA5 GLU 31 HA 0.03 0.14 0.34 -0.75 4.29 4.05 1o6wA5 GLU 31 HB2 0.11 0.05 -0.01 -0.04 2.09 2.20 1o6wA5 GLU 31 HB3 0.08 0.06 0.05 -0.04 1.99 2.14 1o6wA5 GLU 31 HG2 0.06 -0.21 -0.07 -0.04 2.34 2.08 1o6wA5 GLU 31 HG3 0.22 0.04 -0.13 -0.04 2.34 2.43 1o6wA5 LEU 32 H -0.06 0.41 -0.54 -0.55 8.37 7.63 1o6wA5 LEU 32 HA -0.02 0.11 0.61 -0.75 4.35 4.30 1o6wA5 LEU 32 HB2 -0.30 0.02 0.10 -0.04 1.64 1.42 1o6wA5 LEU 32 HB3 -0.17 0.04 -0.05 -0.04 1.64 1.41 1o6wA5 LEU 32 HG -0.50 -0.02 -0.04 -0.04 1.64 1.03 1o6wA5 LEU 32 HD13 -0.33 0.01 -0.09 -0.04 0.93 0.48 1o6wA5 LEU 32 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 1o6wA5 ILE 33 H -0.05 0.46 -0.01 -0.55 8.25 8.11 1o6wA5 ILE 33 HA 0.00 0.04 0.38 -0.75 4.18 3.85 1o6wA5 ILE 33 HB 0.00 0.04 0.02 -0.04 1.89 1.91 1o6wA5 ILE 33 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 1o6wA5 ILE 33 HG13 -0.03 -0.01 -0.14 -0.04 1.21 0.99 1o6wA5 ILE 33 HG23 0.03 0.00 0.01 -0.04 0.93 0.93 1o6wA5 ILE 33 HD13 -0.00 0.06 -0.09 -0.04 0.88 0.80 1o6wA5 SER 34 H -0.00 0.34 -0.54 -0.55 8.46 7.72 1o6wA5 SER 34 HA 0.01 0.10 0.57 -0.75 4.49 4.42 1o6wA5 SER 34 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 1o6wA5 SER 34 HB3 0.01 -0.01 0.03 -0.04 3.93 3.91 1o6wA5 GLN 35 H 0.00 0.32 -0.39 -0.55 8.47 7.86 1o6wA5 GLN 35 HA 0.01 0.15 0.62 -0.75 4.36 4.38 1o6wA5 GLN 35 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 1o6wA5 GLN 35 HB3 0.00 0.11 0.22 -0.04 2.02 2.31 1o6wA5 GLN 35 HG2 0.00 -0.01 -0.06 -0.04 2.40 2.29 1o6wA5 GLN 35 HG3 0.01 -0.04 -0.33 -0.04 2.39 2.00 1o6wA5 GLN 35 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1o6wA5 GLN 35 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1o6wA5 GLU 36 H -0.00 0.33 0.02 -0.55 8.60 8.40 1o6wA5 GLU 36 HA 0.02 0.08 0.36 -0.75 4.29 4.00 1o6wA5 GLU 36 HB2 -0.00 0.06 0.12 -0.04 2.09 2.22 1o6wA5 GLU 36 HB3 -0.00 0.04 -0.08 -0.04 1.99 1.90 1o6wA5 GLU 36 HG2 -0.09 0.01 0.02 -0.04 2.34 2.24 1o6wA5 GLU 36 HG3 -0.03 0.00 0.04 -0.04 2.34 2.31 1o6wA5 GLU 37 H 0.02 0.22 -0.54 -0.55 8.60 7.75 1o6wA5 GLU 37 HA 0.03 0.05 0.39 -0.75 4.29 4.00 1o6wA5 GLU 37 HB2 0.02 0.14 0.09 -0.04 2.09 2.30 1o6wA5 GLU 37 HB3 0.02 0.05 -0.09 -0.04 1.99 1.93 1o6wA5 GLU 37 HG2 0.05 -0.05 0.03 -0.04 2.34 2.33 1o6wA5 GLU 37 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 1o6wA5 LEU 38 H 0.01 0.31 -0.52 -0.55 8.37 7.62 1o6wA5 LEU 38 HA -0.01 0.06 0.55 -0.75 4.35 4.20 1o6wA5 LEU 38 HB2 0.00 0.23 0.26 -0.04 1.64 2.09 1o6wA5 LEU 38 HB3 -0.00 0.01 0.05 -0.04 1.64 1.66 1o6wA5 LEU 38 HG -0.00 -0.03 0.05 -0.04 1.64 1.62 1o6wA5 LEU 38 HD13 -0.02 -0.01 0.09 -0.04 0.93 0.95 1o6wA5 LEU 38 HD23 -0.00 0.01 0.03 -0.04 0.89 0.88 1o6wA5 LEU 39 H 0.01 0.29 -0.33 -0.55 8.37 7.79 1o6wA5 LEU 39 HA -0.09 0.13 0.67 -0.75 4.35 4.31 1o6wA5 LEU 39 HB2 0.13 0.07 0.08 -0.04 1.64 1.88 1o6wA5 LEU 39 HB3 0.08 0.00 0.02 -0.04 1.64 1.70 1o6wA5 LEU 39 HG 0.03 0.16 -0.08 -0.04 1.64 1.70 1o6wA5 LEU 39 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.85 1o6wA5 LEU 39 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1o6wA5 LEU 40 H 0.01 0.40 -0.12 -0.55 8.37 8.12 1o6wA5 LEU 40 HA 0.08 0.01 0.31 -0.75 4.35 4.00 1o6wA5 LEU 40 HB2 0.05 0.08 0.19 -0.04 1.64 1.92 1o6wA5 LEU 40 HB3 0.07 0.18 0.01 -0.04 1.64 1.85 1o6wA5 LEU 40 HG 0.22 -0.10 -0.52 -0.04 1.64 1.20 1o6wA5 LEU 40 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.84 1o6wA5 LEU 40 HD23 0.10 -0.02 -0.22 -0.04 0.89 0.71 1o6wA5 ARG 41 H -0.01 0.42 -0.19 -0.55 8.46 8.12 1o6wA5 ARG 41 HA -0.03 0.04 0.38 -0.75 4.34 3.97 1o6wA5 ARG 41 HB2 -0.02 0.05 0.13 -0.04 1.90 2.02 1o6wA5 ARG 41 HB3 -0.03 0.09 0.07 -0.04 1.80 1.89 1o6wA5 ARG 41 HG2 -0.04 0.04 -0.35 -0.04 1.67 1.28 1o6wA5 ARG 41 HG3 -0.03 -0.03 -0.01 -0.04 1.67 1.56 1o6wA5 ARG 41 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1o6wA5 ARG 41 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 1o6wA5 GLU 42 H -0.09 0.26 -0.39 -0.55 8.60 7.84 1o6wA5 GLU 42 HA -0.07 -0.01 0.32 -0.75 4.29 3.77 1o6wA5 GLU 42 HB2 -0.13 0.09 0.16 -0.04 2.09 2.17 1o6wA5 GLU 42 HB3 -0.19 0.01 -0.06 -0.04 1.99 1.70 1o6wA5 GLU 42 HG2 -0.06 -0.03 0.09 -0.04 2.34 2.30 1o6wA5 GLU 42 HG3 -0.06 0.00 0.06 -0.04 2.34 2.30 1o6wA5 ASN 43 H -0.13 0.33 -0.57 -0.55 8.53 7.62 1o6wA5 ASN 43 HA -0.07 0.17 0.95 -0.75 4.76 5.06 1o6wA5 ASN 43 HB2 0.25 -0.04 -0.06 -0.04 2.88 2.99 1o6wA5 ASN 43 HB3 0.06 -0.06 0.05 -0.04 2.79 2.80 1o6wA5 ASN 43 HD21 -0.50 -0.04 -0.15 -0.04 7.03 6.30 1o6wA5 ASN 43 HD22 -0.17 0.03 -0.17 -0.04 7.74 7.40 1o6wA5 GLY 44 H -0.03 0.39 0.18 -0.55 8.43 8.42 1o6wA5 GLY 44 HA2 -0.17 0.10 0.84 -0.51 4.01 4.27 1o6wA5 GLY 44 HA3 -0.10 0.02 0.33 -0.51 4.01 3.75 1o6wA5 TRP 45 H 0.14 0.41 0.07 -0.55 7.97 8.04 1o6wA5 TRP 45 HA -0.11 0.15 0.83 -0.75 4.62 4.73 1o6wA5 TRP 45 HB2 0.00 -0.01 0.03 -0.04 3.23 3.20 1o6wA5 TRP 45 HB3 0.01 0.01 -0.07 -0.04 3.23 3.13 1o6wA5 TRP 45 HD1 -0.00 0.03 -0.19 -0.04 7.22 7.02 1o6wA5 TRP 45 HE1 0.12 0.03 -0.12 -0.04 10.20 10.20 1o6wA5 TRP 45 HE3 0.02 -0.00 -0.44 -0.04 7.59 7.13 1o6wA5 TRP 45 HZ2 0.07 0.03 -0.08 -0.04 7.44 7.41 1o6wA5 TRP 45 HZ3 0.09 0.09 -0.24 -0.04 7.13 7.03 1o6wA5 TRP 45 HH2 0.06 -0.03 -0.22 -0.04 7.19 6.96 1o6wA5 LYS 46 H 0.18 0.30 0.19 -0.55 8.42 8.54 1o6wA5 LYS 46 HA 0.03 0.16 0.89 -0.75 4.32 4.65 1o6wA5 LYS 46 HB2 -0.48 0.09 0.12 -0.04 1.87 1.56 1o6wA5 LYS 46 HB3 -0.09 0.00 0.10 -0.04 1.79 1.75 1o6wA5 LYS 46 HG2 -0.14 0.08 -0.58 -0.04 1.46 0.77 1o6wA5 LYS 46 HG3 -0.36 0.00 -0.05 -0.04 1.46 1.01 1o6wA5 LYS 46 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.63 1o6wA5 LYS 46 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.60 1o6wA5 LYS 46 HE2 -0.10 -0.01 -0.02 -0.04 2.99 2.82 1o6wA5 LYS 46 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1o6wA5 ALA 47 H 0.05 0.20 0.19 -0.55 8.40 8.29 1o6wA5 ALA 47 HA 0.07 0.19 1.00 -0.75 4.34 4.84 1o6wA5 ALA 47 HB3 0.19 0.00 -0.01 -0.04 1.41 1.54 1o6wA5 ALA 48 H -0.38 0.45 0.26 -0.55 8.40 8.18 1o6wA5 ALA 48 HA -0.07 0.10 0.66 -0.75 4.34 4.28 1o6wA5 ALA 48 HB3 -0.27 -0.00 -0.05 -0.04 1.41 1.05 1o6wA5 LYS 49 H 0.06 0.21 0.21 -0.55 8.42 8.34 1o6wA5 LYS 49 HA 0.12 0.29 0.98 -0.75 4.32 4.96 1o6wA5 LYS 49 HB2 0.03 -0.06 -0.16 -0.04 1.87 1.63 1o6wA5 LYS 49 HB3 0.05 0.04 -0.10 -0.04 1.79 1.74 1o6wA5 LYS 49 HG2 0.06 -0.19 -0.35 -0.04 1.46 0.94 1o6wA5 LYS 49 HG3 0.05 0.04 -0.58 -0.04 1.46 0.93 1o6wA5 LYS 49 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 1o6wA5 LYS 49 HD3 0.04 0.16 -0.01 -0.04 1.68 1.83 1o6wA5 LYS 49 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 1o6wA5 LYS 49 HE3 0.01 -0.04 -0.19 -0.04 2.99 2.73 1o6wA5 THR 50 H 0.10 0.49 0.10 -0.55 8.28 8.42 1o6wA5 THR 50 HA 0.01 0.23 0.74 -0.75 4.39 4.61 1o6wA5 THR 50 HB -0.03 -0.05 0.17 -0.04 4.32 4.37 1o6wA5 THR 50 HG23 -0.14 0.13 -0.06 -0.04 1.22 1.10 1o6wA5 ALA 51 H -0.00 0.20 0.17 -0.55 8.40 8.22 1o6wA5 ALA 51 HA 0.02 0.15 0.44 -0.75 4.34 4.20 1o6wA5 ALA 51 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1o6wA5 ASP 52 H 0.03 -0.00 -0.30 -0.55 8.40 7.58 1o6wA5 ASP 52 HA 0.02 0.25 0.67 -0.75 4.63 4.82 1o6wA5 ASP 52 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 1o6wA5 ASP 52 HB3 0.05 -0.04 0.07 -0.04 2.70 2.74 1o6wA5 GLY 53 H 0.04 0.43 -0.70 -0.55 8.43 7.66 1o6wA5 GLY 53 HA2 0.04 0.10 0.37 -0.51 4.01 4.01 1o6wA5 GLY 53 HA3 0.05 0.08 0.24 -0.51 4.01 3.86 1o6wA5 LYS 54 H 0.09 -0.12 -0.68 -0.55 8.42 7.16 1o6wA5 LYS 54 HA 0.17 0.12 0.45 -0.75 4.32 4.31 1o6wA5 LYS 54 HB2 0.21 -0.14 0.05 -0.04 1.87 1.95 1o6wA5 LYS 54 HB3 0.60 0.11 -0.06 -0.04 1.79 2.40 1o6wA5 LYS 54 HG2 0.15 0.07 -0.01 -0.04 1.46 1.63 1o6wA5 LYS 54 HG3 0.11 0.10 -0.12 -0.04 1.46 1.51 1o6wA5 LYS 54 HD2 0.10 -0.11 -0.01 -0.04 1.69 1.62 1o6wA5 LYS 54 HD3 0.26 -0.01 -0.02 -0.04 1.68 1.87 1o6wA5 LYS 54 HE2 0.03 0.05 -0.00 -0.04 2.99 3.03 1o6wA5 LYS 54 HE3 0.07 -0.01 -0.00 -0.04 2.99 3.00 1o6wA5 VAL 55 H 0.16 0.16 0.25 -0.55 8.24 8.27 1o6wA5 VAL 55 HA -0.01 0.20 0.88 -0.75 4.13 4.44 1o6wA5 VAL 55 HB -0.00 -0.01 0.19 -0.04 2.12 2.25 1o6wA5 VAL 55 HG13 -0.23 0.05 -0.01 -0.04 0.97 0.74 1o6wA5 VAL 55 HG23 0.06 0.03 0.09 -0.04 0.95 1.09 1o6wA5 TYR 56 H -0.08 0.54 0.26 -0.55 8.29 8.45 1o6wA5 TYR 56 HA -0.44 0.19 0.99 -0.75 4.56 4.54 1o6wA5 TYR 56 HB2 -0.77 0.05 -0.07 -0.04 3.06 2.22 1o6wA5 TYR 56 HB3 -0.74 -0.05 -0.26 -0.04 2.98 1.89 1o6wA5 TYR 56 HD2 -0.22 0.05 -0.26 -0.04 7.15 6.69 1o6wA5 TYR 56 HE2 -0.19 0.06 -0.22 -0.04 6.85 6.46 1o6wA5 TYR 57 H -0.07 0.54 0.27 -0.55 8.29 8.49 1o6wA5 TYR 57 HA -0.07 0.21 1.10 -0.75 4.56 5.05 1o6wA5 TYR 57 HB2 -0.10 -0.05 -0.04 -0.04 3.06 2.83 1o6wA5 TYR 57 HB3 0.05 0.12 0.05 -0.04 2.98 3.17 1o6wA5 TYR 57 HD2 -0.03 0.04 -0.28 -0.04 7.15 6.83 1o6wA5 TYR 57 HE2 0.01 0.06 -0.13 -0.04 6.85 6.75 1o6wA5 TYR 58 H 0.22 0.39 0.26 -0.55 8.29 8.61 1o6wA5 TYR 58 HA 0.52 0.15 0.91 -0.75 4.56 5.38 1o6wA5 TYR 58 HB2 0.09 0.25 0.10 -0.04 3.06 3.47 1o6wA5 TYR 58 HB3 0.08 -0.06 -0.25 -0.04 2.98 2.71 1o6wA5 TYR 58 HD2 -0.13 0.03 -0.24 -0.04 7.15 6.77 1o6wA5 TYR 58 HE2 -0.05 0.00 -0.11 -0.04 6.85 6.65 1o6wA5 ASN 59 H -0.30 0.40 0.20 -0.55 8.53 8.29 1o6wA5 ASN 59 HA -0.69 0.33 0.99 -0.75 4.76 4.62 1o6wA5 ASN 59 HB2 -2.99 0.03 0.05 -0.04 2.88 -0.07 1o6wA5 ASN 59 HB3 -0.84 -0.22 0.23 -0.04 2.79 1.92 1o6wA5 ASN 59 HD21 -3.07 -0.12 -0.25 -0.04 7.03 3.56 1o6wA5 ASN 59 HD22 -0.74 0.22 -0.27 -0.04 7.74 6.91 1o6wA5 PRO 60 HA 0.06 0.07 0.39 -0.51 4.44 4.45 1o6wA5 PRO 60 HB2 -0.11 0.06 -0.01 -0.04 2.28 2.17 1o6wA5 PRO 60 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1o6wA5 PRO 60 HG2 -0.26 0.05 0.02 -0.04 2.03 1.80 1o6wA5 PRO 60 HG3 -0.73 0.03 0.01 -0.04 2.03 1.30 1o6wA5 PRO 60 HD2 -0.35 0.27 0.22 -0.04 3.68 3.78 1o6wA5 PRO 60 HD3 -0.66 0.40 0.42 -0.04 3.65 3.77 1o6wA5 THR 61 H -0.27 0.06 -0.51 -0.55 8.28 7.01 1o6wA5 THR 61 HA -0.10 0.20 0.76 -0.75 4.39 4.50 1o6wA5 THR 61 HB -0.20 0.06 0.11 -0.04 4.32 4.25 1o6wA5 THR 61 HG23 -0.17 -0.01 -0.13 -0.04 1.22 0.87 1o6wA5 THR 62 H -0.24 0.04 -0.02 -0.55 8.28 7.51 1o6wA5 THR 62 HA -0.07 0.25 0.86 -0.75 4.39 4.68 1o6wA5 THR 62 HB -0.10 0.05 -0.00 -0.04 4.32 4.22 1o6wA5 THR 62 HG23 -0.30 -0.01 0.00 -0.04 1.22 0.88 1o6wA5 ARG 63 H -0.09 0.14 -0.07 -0.55 8.46 7.89 1o6wA5 ARG 63 HA 0.05 0.03 0.30 -0.75 4.34 3.97 1o6wA5 ARG 63 HB2 0.00 0.18 -0.04 -0.04 1.90 2.00 1o6wA5 ARG 63 HB3 0.02 -0.05 0.14 -0.04 1.80 1.87 1o6wA5 ARG 63 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.55 1o6wA5 ARG 63 HG3 0.01 0.03 -0.14 -0.04 1.67 1.53 1o6wA5 ARG 63 HD2 -0.01 0.01 -0.13 -0.04 3.22 3.05 1o6wA5 ARG 63 HD3 -0.02 -0.01 -0.43 -0.04 3.22 2.72 1o6wA5 GLU 64 H -0.12 0.19 0.06 -0.55 8.60 8.19 1o6wA5 GLU 64 HA 0.10 0.24 0.84 -0.75 4.29 4.71 1o6wA5 GLU 64 HB2 -0.35 -0.10 0.07 -0.04 2.09 1.66 1o6wA5 GLU 64 HB3 0.40 0.01 -0.05 -0.04 1.99 2.31 1o6wA5 GLU 64 HG2 -0.03 -0.01 -0.10 -0.04 2.34 2.15 1o6wA5 GLU 64 HG3 0.18 -0.01 -0.02 -0.04 2.34 2.45 1o6wA5 THR 65 H 0.22 0.23 0.15 -0.55 8.28 8.33 1o6wA5 THR 65 HA 0.32 0.21 1.04 -0.75 4.39 5.21 1o6wA5 THR 65 HB 0.03 -0.00 -0.08 -0.04 4.32 4.23 1o6wA5 THR 65 HG23 0.09 0.02 -0.23 -0.04 1.22 1.06 1o6wA5 SER 66 H 0.27 0.84 0.36 -0.55 8.46 9.37 1o6wA5 SER 66 HA 0.13 0.14 0.96 -0.75 4.49 4.96 1o6wA5 SER 66 HB2 -0.24 -0.03 -0.05 -0.04 3.95 3.59 1o6wA5 SER 66 HB3 -0.17 0.05 -0.00 -0.04 3.93 3.76 1o6wA5 TRP 67 H 0.32 0.19 0.17 -0.55 7.97 8.10 1o6wA5 TRP 67 HA 0.14 0.14 0.76 -0.75 4.62 4.91 1o6wA5 TRP 67 HB2 0.05 -0.01 0.11 -0.04 3.23 3.35 1o6wA5 TRP 67 HB3 0.07 0.03 0.17 -0.04 3.23 3.46 1o6wA5 TRP 67 HD1 0.06 0.01 -0.01 -0.04 7.22 7.24 1o6wA5 TRP 67 HE1 0.03 0.01 -0.06 -0.04 10.20 10.15 1o6wA5 TRP 67 HE3 0.05 0.12 0.05 -0.04 7.59 7.77 1o6wA5 TRP 67 HZ2 -0.02 0.00 -0.06 -0.04 7.44 7.32 1o6wA5 TRP 67 HZ3 0.01 -0.10 -0.14 -0.04 7.13 6.86 1o6wA5 TRP 67 HH2 -0.04 -0.05 -0.07 -0.04 7.19 6.99 1o6wA5 THR 68 H 0.16 0.10 -0.25 -0.55 8.28 7.73 1o6wA5 THR 68 HA 0.30 0.12 0.56 -0.75 4.39 4.62 1o6wA5 THR 68 HB 0.11 0.11 -0.01 -0.04 4.32 4.48 1o6wA5 THR 68 HG23 0.06 -0.05 -0.16 -0.04 1.22 1.02 1o6wA5 ILE 69 H -0.46 0.11 0.03 -0.55 8.25 7.38 1o6wA5 ILE 69 HA -0.72 0.07 0.31 -0.75 4.18 3.09 1o6wA5 ILE 69 HB -0.37 -0.04 0.11 -0.04 1.89 1.55 1o6wA5 ILE 69 HG12 -1.43 -0.05 0.01 -0.04 1.49 -0.01 1o6wA5 ILE 69 HG13 -0.38 -0.03 0.01 -0.04 1.21 0.77 1o6wA5 ILE 69 HG23 -0.26 0.02 -0.10 -0.04 0.93 0.55 1o6wA5 ILE 69 HD13 -0.44 0.00 -0.09 -0.04 0.88 0.30 1o6wA5 PRO 70 HA -0.43 -0.03 0.31 -0.51 4.44 3.78 1o6wA5 PRO 70 HB2 -0.51 0.09 -0.14 -0.04 2.28 1.68 1o6wA5 PRO 70 HB3 -0.34 0.00 0.07 -0.04 2.02 1.72 1o6wA5 PRO 70 HG2 -0.69 0.02 -0.02 -0.04 2.03 1.29 1o6wA5 PRO 70 HG3 -1.20 0.02 0.01 -0.04 2.03 0.82 1o6wA5 PRO 70 HD2 -0.88 -0.02 0.15 -0.04 3.68 2.89 1o6wA5 PRO 70 HD3 -0.80 0.28 0.24 -0.04 3.65 3.33 1o6wA5 ALA 71 H -0.34 0.06 0.12 -0.55 8.40 7.69 1o6wA5 ALA 71 HA -0.37 0.04 0.39 -0.75 4.34 3.65 1o6wA5 ALA 71 HB3 -0.14 -0.01 0.07 -0.04 1.41 1.29 1o6wA5 PHE 72 H -0.23 0.16 0.11 -0.55 8.34 7.82 1o6wA5 PHE 72 HA -0.03 0.18 0.88 -0.75 4.62 4.89 1o6wA5 PHE 72 HB2 -0.05 -0.07 0.13 -0.04 3.15 3.12 1o6wA5 PHE 72 HB3 -0.02 0.03 -0.05 -0.04 3.06 2.97 1o6wA5 PHE 72 HD2 -0.06 -0.04 -0.16 -0.04 7.28 6.99 1o6wA5 PHE 72 HE2 -0.11 -0.09 -0.19 -0.04 7.38 6.95 1o6wA5 PHE 72 HZ -0.48 -0.09 -0.12 -0.04 7.32 6.58 1o6wA5 GLU 73 H 0.09 0.22 -0.03 -0.55 8.60 8.34 1o6wA5 GLU 73 HA 0.03 0.05 0.50 -0.75 4.29 4.11 1o6wA5 GLU 73 HB2 0.03 -0.00 0.08 -0.04 2.09 2.15 1o6wA5 GLU 73 HB3 0.02 0.03 -0.03 -0.04 1.99 1.96 1o6wA5 GLU 73 HG2 0.01 0.02 -0.04 -0.04 2.34 2.28 1o6wA5 GLU 73 HG3 0.02 -0.07 -0.10 -0.04 2.34 2.15 1o6wA5 LYS 74 H 0.03 0.17 0.16 -0.55 8.42 8.23 1o6wA5 LYS 74 HA 0.02 0.09 0.43 -0.75 4.32 4.11 1o6wA5 LYS 74 HB2 0.01 -0.04 0.23 -0.04 1.87 2.03 1o6wA5 LYS 74 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1o6wA5 LYS 74 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 1o6wA5 LYS 74 HG3 0.04 0.11 0.13 -0.04 1.46 1.70 1o6wA5 LYS 74 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1o6wA5 LYS 74 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 1o6wA5 LYS 74 HE2 0.02 0.06 0.08 -0.04 2.99 3.11 1o6wA5 LYS 74 HE3 0.01 -0.03 0.10 -0.04 2.99 3.02 1o6wA5 LYS 75 H 0.02 0.33 0.19 -0.55 8.42 8.40 1o6wA5 LYS 75 HA 0.01 0.13 0.35 -0.75 4.32 4.06 1o6wA5 LYS 75 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 1o6wA5 LYS 75 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 1o6wA5 LYS 75 HG2 0.01 -0.02 0.11 -0.04 1.46 1.52 1o6wA5 LYS 75 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1o6wA5 LYS 75 HD2 0.02 0.03 0.05 -0.04 1.69 1.75 1o6wA5 LYS 75 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 1o6wA5 LYS 75 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1o6wA5 LYS 75 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96