============================================================================= 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 9.547 0.932 -1.607 -99.200 -91.000 TRP6 4 1.020 11.086 2.619 -2.195 -99.200 -91.000 TYR 15 0.840 13.565 9.878 3.876 -99.200 -91.000 TYR 16 0.840 6.201 6.604 1.230 -99.200 -91.000 TYR 17 0.840 16.507 3.477 3.438 -99.200 -91.000 TRP 26 1.040 12.216 12.961 -1.287 -99.200 -91.000 TRP6 26 1.020 12.062 14.148 0.745 -99.200 -91.000 TRP 45 1.040 -12.819 -2.112 3.633 -99.200 -91.000 TRP6 45 1.020 -13.499 -0.686 5.385 -99.200 -91.000 TYR 56 0.840 -13.053 9.269 3.126 -99.200 -91.000 TYR 57 0.840 -6.956 4.126 3.370 -99.200 -91.000 TYR 58 0.840 -16.301 4.915 0.124 -99.200 -91.000 TRP 67 1.040 -11.043 8.875 10.509 -99.200 -91.000 TRP6 67 1.020 -11.012 10.904 9.305 -99.200 -91.000 PHE 72 1.000 -7.932 -4.691 4.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6wA6 MET 1 H -0.01 0.00 0.13 -0.55 8.47 8.04 1o6wA6 MET 1 HA -0.03 0.03 0.14 -0.75 4.52 3.91 1o6wA6 MET 1 HB2 -0.04 -0.06 -0.11 -0.04 2.15 1.89 1o6wA6 MET 1 HB3 -0.03 0.05 0.04 -0.04 2.03 2.05 1o6wA6 MET 1 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.62 1o6wA6 MET 1 HG3 -0.01 -0.05 -0.01 -0.04 2.56 2.45 1o6wA6 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1o6wA6 SER 2 H -0.02 0.08 0.09 -0.55 8.46 8.07 1o6wA6 SER 2 HA -0.02 0.01 0.38 -0.75 4.49 4.10 1o6wA6 SER 2 HB2 -0.04 -0.04 -0.25 -0.04 3.95 3.59 1o6wA6 SER 2 HB3 -0.06 0.10 0.23 -0.04 3.93 4.15 1o6wA6 ILE 3 H -0.02 -0.01 -0.13 -0.55 8.25 7.54 1o6wA6 ILE 3 HA -0.22 0.14 0.37 -0.75 4.18 3.71 1o6wA6 ILE 3 HB -0.04 -0.05 0.01 -0.04 1.89 1.76 1o6wA6 ILE 3 HG12 -0.07 0.02 -0.18 -0.04 1.49 1.22 1o6wA6 ILE 3 HG13 -0.00 -0.03 -0.03 -0.04 1.21 1.11 1o6wA6 ILE 3 HG23 -0.50 -0.01 -0.06 -0.04 0.93 0.33 1o6wA6 ILE 3 HD13 -0.08 0.02 -0.04 -0.04 0.88 0.74 1o6wA6 TRP 4 H 0.09 -0.01 -0.15 -0.55 7.97 7.35 1o6wA6 TRP 4 HA -0.17 0.22 0.89 -0.75 4.62 4.81 1o6wA6 TRP 4 HB2 -0.17 -0.04 -0.01 -0.04 3.23 2.97 1o6wA6 TRP 4 HB3 -0.19 0.04 -0.04 -0.04 3.23 3.00 1o6wA6 TRP 4 HD1 -0.07 -0.05 -0.10 -0.04 7.22 6.95 1o6wA6 TRP 4 HE1 -0.01 -0.03 -0.09 -0.04 10.20 10.03 1o6wA6 TRP 4 HE3 -0.00 -0.03 -0.54 -0.04 7.59 6.98 1o6wA6 TRP 4 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.35 1o6wA6 TRP 4 HZ3 0.09 0.13 -0.23 -0.04 7.13 7.08 1o6wA6 TRP 4 HH2 0.06 0.04 -0.17 -0.04 7.19 7.08 1o6wA6 LYS 5 H 0.14 0.32 0.28 -0.55 8.42 8.60 1o6wA6 LYS 5 HA -0.03 0.16 0.82 -0.75 4.32 4.51 1o6wA6 LYS 5 HB2 -0.05 0.07 0.04 -0.04 1.87 1.89 1o6wA6 LYS 5 HB3 -0.10 0.06 0.02 -0.04 1.79 1.73 1o6wA6 LYS 5 HG2 0.08 -0.06 -0.22 -0.04 1.46 1.22 1o6wA6 LYS 5 HG3 -0.01 0.06 -0.28 -0.04 1.46 1.19 1o6wA6 LYS 5 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1o6wA6 LYS 5 HD3 0.05 -0.00 -0.08 -0.04 1.68 1.61 1o6wA6 LYS 5 HE2 -0.01 0.09 0.04 -0.04 2.99 3.08 1o6wA6 LYS 5 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.97 1o6wA6 GLU 6 H -0.03 0.19 0.15 -0.55 8.60 8.36 1o6wA6 GLU 6 HA 0.03 0.16 0.90 -0.75 4.29 4.63 1o6wA6 GLU 6 HB2 0.02 -0.01 0.03 -0.04 2.09 2.08 1o6wA6 GLU 6 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.12 1o6wA6 GLU 6 HG2 0.01 0.10 -0.37 -0.04 2.34 2.03 1o6wA6 GLU 6 HG3 0.08 -0.01 -0.04 -0.04 2.34 2.32 1o6wA6 ALA 7 H -0.29 0.52 0.36 -0.55 8.40 8.45 1o6wA6 ALA 7 HA -0.08 0.19 0.94 -0.75 4.34 4.63 1o6wA6 ALA 7 HB3 -0.31 0.00 -0.04 -0.04 1.41 1.03 1o6wA6 LYS 8 H 0.04 0.18 0.15 -0.55 8.42 8.24 1o6wA6 LYS 8 HA 0.15 0.35 0.96 -0.75 4.32 5.03 1o6wA6 LYS 8 HB2 0.05 -0.04 -0.02 -0.04 1.87 1.82 1o6wA6 LYS 8 HB3 0.08 0.08 -0.01 -0.04 1.79 1.89 1o6wA6 LYS 8 HG2 0.07 -0.07 -0.07 -0.04 1.46 1.36 1o6wA6 LYS 8 HG3 0.10 0.04 -0.49 -0.04 1.46 1.07 1o6wA6 LYS 8 HD2 0.05 -0.03 -0.17 -0.04 1.69 1.50 1o6wA6 LYS 8 HD3 0.04 -0.04 -0.09 -0.04 1.68 1.56 1o6wA6 LYS 8 HE2 0.04 -0.04 -0.00 -0.04 2.99 2.95 1o6wA6 LYS 8 HE3 0.06 0.33 0.07 -0.04 2.99 3.41 1o6wA6 ASP 9 H 0.20 0.53 0.23 -0.55 8.40 8.82 1o6wA6 ASP 9 HA -0.01 0.16 0.41 -0.75 4.63 4.44 1o6wA6 ASP 9 HB2 0.07 0.19 0.17 -0.04 2.71 3.10 1o6wA6 ASP 9 HB3 0.13 -0.28 0.13 -0.04 2.70 2.64 1o6wA6 ALA 10 H 0.02 0.16 0.17 -0.55 8.40 8.20 1o6wA6 ALA 10 HA 0.03 0.16 0.38 -0.75 4.34 4.16 1o6wA6 ALA 10 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 1o6wA6 SER 11 H 0.07 -0.12 -0.39 -0.55 8.46 7.47 1o6wA6 SER 11 HA 0.04 0.23 0.69 -0.75 4.49 4.69 1o6wA6 SER 11 HB2 0.06 -0.09 0.04 -0.04 3.95 3.92 1o6wA6 SER 11 HB3 0.06 0.02 -0.11 -0.04 3.93 3.86 1o6wA6 GLY 12 H 0.09 -0.08 -0.30 -0.55 8.43 7.59 1o6wA6 GLY 12 HA2 0.06 0.24 0.82 -0.51 4.01 4.61 1o6wA6 GLY 12 HA3 0.08 0.09 0.18 -0.51 4.01 3.85 1o6wA6 ARG 13 H 0.16 -0.17 0.07 -0.55 8.46 7.97 1o6wA6 ARG 13 HA 0.17 0.19 0.63 -0.75 4.34 4.57 1o6wA6 ARG 13 HB2 0.59 -0.04 0.02 -0.04 1.90 2.42 1o6wA6 ARG 13 HB3 0.40 0.10 0.06 -0.04 1.80 2.31 1o6wA6 ARG 13 HG2 0.13 0.12 -0.09 -0.04 1.67 1.79 1o6wA6 ARG 13 HG3 0.18 -0.23 -0.01 -0.04 1.67 1.57 1o6wA6 ARG 13 HD2 0.34 0.01 -0.01 -0.04 3.22 3.51 1o6wA6 ARG 13 HD3 0.04 0.08 -0.02 -0.04 3.22 3.28 1o6wA6 ILE 14 H 0.17 0.15 0.19 -0.55 8.25 8.21 1o6wA6 ILE 14 HA 0.07 0.21 0.69 -0.75 4.18 4.40 1o6wA6 ILE 14 HB 0.06 -0.02 0.18 -0.04 1.89 2.07 1o6wA6 ILE 14 HG12 0.09 -0.05 0.17 -0.04 1.49 1.66 1o6wA6 ILE 14 HG13 0.07 0.01 0.06 -0.04 1.21 1.31 1o6wA6 ILE 14 HG23 0.06 0.00 -0.06 -0.04 0.93 0.89 1o6wA6 ILE 14 HD13 0.07 0.03 -0.07 -0.04 0.88 0.86 1o6wA6 TYR 15 H -0.11 0.59 0.40 -0.55 8.29 8.62 1o6wA6 TYR 15 HA -0.43 0.12 0.92 -0.75 4.56 4.41 1o6wA6 TYR 15 HB2 -1.51 0.17 0.08 -0.04 3.06 1.77 1o6wA6 TYR 15 HB3 -1.87 -0.06 -0.23 -0.04 2.98 0.78 1o6wA6 TYR 15 HD2 -0.37 0.14 -0.12 -0.04 7.15 6.76 1o6wA6 TYR 15 HE2 -0.13 -0.02 -0.50 -0.04 6.85 6.16 1o6wA6 TYR 16 H -0.21 0.21 0.18 -0.55 8.29 7.92 1o6wA6 TYR 16 HA -0.09 0.28 0.90 -0.75 4.56 4.90 1o6wA6 TYR 16 HB2 -0.23 -0.03 -0.08 -0.04 3.06 2.67 1o6wA6 TYR 16 HB3 -0.04 -0.06 -0.06 -0.04 2.98 2.79 1o6wA6 TYR 16 HD2 -0.22 0.03 -0.27 -0.04 7.15 6.64 1o6wA6 TYR 16 HE2 -0.07 -0.02 -0.10 -0.04 6.85 6.62 1o6wA6 TYR 17 H 0.23 0.58 0.38 -0.55 8.29 8.92 1o6wA6 TYR 17 HA 0.29 0.15 1.14 -0.75 4.56 5.40 1o6wA6 TYR 17 HB2 0.11 0.01 -0.06 -0.04 3.06 3.08 1o6wA6 TYR 17 HB3 -0.13 0.01 0.06 -0.04 2.98 2.89 1o6wA6 TYR 17 HD2 0.01 0.13 -0.12 -0.04 7.15 7.12 1o6wA6 TYR 17 HE2 -0.03 -0.00 -0.17 -0.04 6.85 6.61 1o6wA6 ASN 18 H -0.14 0.70 0.30 -0.55 8.53 8.85 1o6wA6 ASN 18 HA -0.95 0.32 1.00 -0.75 4.76 4.38 1o6wA6 ASN 18 HB2 -3.30 0.00 0.03 -0.04 2.88 -0.43 1o6wA6 ASN 18 HB3 -0.82 -0.04 0.23 -0.04 2.79 2.12 1o6wA6 ASN 18 HD21 -0.92 0.02 -0.05 -0.04 7.03 6.04 1o6wA6 ASN 18 HD22 -0.55 0.02 -0.05 -0.04 7.74 7.13 1o6wA6 THR 19 H -0.74 0.41 0.23 -0.55 8.28 7.63 1o6wA6 THR 19 HA -0.45 0.11 0.64 -0.75 4.39 3.94 1o6wA6 THR 19 HB -0.11 0.02 0.09 -0.04 4.32 4.28 1o6wA6 THR 19 HG23 -0.50 0.03 0.00 -0.04 1.22 0.72 1o6wA6 LEU 20 H -0.44 0.13 -0.14 -0.55 8.37 7.37 1o6wA6 LEU 20 HA -0.16 0.19 0.57 -0.75 4.35 4.19 1o6wA6 LEU 20 HB2 -0.32 -0.06 0.09 -0.04 1.64 1.31 1o6wA6 LEU 20 HB3 -0.17 0.03 0.04 -0.04 1.64 1.50 1o6wA6 LEU 20 HG -0.27 0.06 0.18 -0.04 1.64 1.56 1o6wA6 LEU 20 HD13 -0.12 0.02 -0.07 -0.04 0.93 0.71 1o6wA6 LEU 20 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 1o6wA6 THR 21 H -0.32 -0.03 -0.24 -0.55 8.28 7.14 1o6wA6 THR 21 HA -0.10 0.25 0.79 -0.75 4.39 4.58 1o6wA6 THR 21 HB -0.08 0.04 0.07 -0.04 4.32 4.31 1o6wA6 THR 21 HG23 -0.17 -0.03 -0.15 -0.04 1.22 0.83 1o6wA6 LYS 22 H -0.18 -0.11 -0.26 -0.55 8.42 7.31 1o6wA6 LYS 22 HA 0.12 0.01 0.37 -0.75 4.32 4.06 1o6wA6 LYS 22 HB2 0.01 0.18 -0.09 -0.04 1.87 1.93 1o6wA6 LYS 22 HB3 0.07 -0.05 0.18 -0.04 1.79 1.95 1o6wA6 LYS 22 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.41 1o6wA6 LYS 22 HG3 0.01 0.08 -0.04 -0.04 1.46 1.46 1o6wA6 LYS 22 HD2 -0.03 0.09 -0.17 -0.04 1.69 1.54 1o6wA6 LYS 22 HD3 -0.02 0.02 -0.40 -0.04 1.68 1.23 1o6wA6 LYS 22 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1o6wA6 LYS 22 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1o6wA6 LYS 23 H -0.06 0.52 0.17 -0.55 8.42 8.50 1o6wA6 LYS 23 HA 0.13 0.20 0.87 -0.75 4.32 4.76 1o6wA6 LYS 23 HB2 -0.01 -0.12 -0.03 -0.04 1.87 1.67 1o6wA6 LYS 23 HB3 0.14 0.03 0.05 -0.04 1.79 1.96 1o6wA6 LYS 23 HG2 0.03 0.29 -0.49 -0.04 1.46 1.25 1o6wA6 LYS 23 HG3 -0.01 -0.07 -0.23 -0.04 1.46 1.11 1o6wA6 LYS 23 HD2 0.10 -0.04 0.00 -0.04 1.69 1.71 1o6wA6 LYS 23 HD3 0.06 0.04 0.01 -0.04 1.68 1.75 1o6wA6 LYS 23 HE2 0.02 0.07 -0.02 -0.04 2.99 3.02 1o6wA6 LYS 23 HE3 0.06 -0.07 -0.03 -0.04 2.99 2.90 1o6wA6 SER 24 H 0.19 0.22 0.19 -0.55 8.46 8.52 1o6wA6 SER 24 HA 0.43 0.15 1.11 -0.75 4.49 5.42 1o6wA6 SER 24 HB2 0.13 -0.00 0.05 -0.04 3.95 4.09 1o6wA6 SER 24 HB3 0.14 0.04 0.02 -0.04 3.93 4.08 1o6wA6 THR 25 H 0.29 0.64 0.36 -0.55 8.28 9.01 1o6wA6 THR 25 HA 0.26 0.09 0.62 -0.75 4.39 4.61 1o6wA6 THR 25 HB 0.32 0.04 -0.27 -0.04 4.32 4.36 1o6wA6 THR 25 HG23 -0.15 0.03 -0.19 -0.04 1.22 0.88 1o6wA6 TRP 26 H 0.32 0.07 0.23 -0.55 7.97 8.04 1o6wA6 TRP 26 HA -0.04 0.12 1.06 -0.75 4.62 5.01 1o6wA6 TRP 26 HB2 -0.02 -0.00 0.06 -0.04 3.23 3.23 1o6wA6 TRP 26 HB3 -0.04 0.08 0.14 -0.04 3.23 3.37 1o6wA6 TRP 26 HD1 0.03 -0.04 -0.10 -0.04 7.22 7.08 1o6wA6 TRP 26 HE1 -0.04 0.02 -0.11 -0.04 10.20 10.02 1o6wA6 TRP 26 HE3 0.01 0.13 0.01 -0.04 7.59 7.70 1o6wA6 TRP 26 HZ2 -0.18 -0.01 -0.06 -0.04 7.44 7.16 1o6wA6 TRP 26 HZ3 0.03 -0.08 -0.18 -0.04 7.13 6.85 1o6wA6 TRP 26 HH2 -0.09 -0.11 -0.04 -0.04 7.19 6.91 1o6wA6 GLU 27 H 0.10 -0.07 0.16 -0.55 8.60 8.24 1o6wA6 GLU 27 HA -0.04 0.20 0.90 -0.75 4.29 4.60 1o6wA6 GLU 27 HB2 -0.00 0.09 0.00 -0.04 2.09 2.14 1o6wA6 GLU 27 HB3 0.04 0.02 0.04 -0.04 1.99 2.04 1o6wA6 GLU 27 HG2 0.07 -0.10 0.12 -0.04 2.34 2.40 1o6wA6 GLU 27 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1o6wA6 LYS 28 H -0.04 0.17 0.10 -0.55 8.42 8.09 1o6wA6 LYS 28 HA 0.07 0.07 0.31 -0.75 4.32 4.01 1o6wA6 LYS 28 HB2 0.16 0.03 0.08 -0.04 1.87 2.11 1o6wA6 LYS 28 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 1o6wA6 LYS 28 HG2 -0.07 0.02 -0.23 -0.04 1.46 1.13 1o6wA6 LYS 28 HG3 0.14 -0.00 -0.06 -0.04 1.46 1.50 1o6wA6 LYS 28 HD2 0.08 -0.00 -0.07 -0.04 1.69 1.66 1o6wA6 LYS 28 HD3 0.01 -0.02 -0.26 -0.04 1.68 1.37 1o6wA6 LYS 28 HE2 -0.02 0.08 -0.06 -0.04 2.99 2.94 1o6wA6 LYS 28 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.93 1o6wA6 PRO 29 HA -0.11 0.13 0.48 -0.51 4.44 4.44 1o6wA6 PRO 29 HB2 -0.04 -0.12 0.02 -0.04 2.28 2.09 1o6wA6 PRO 29 HB3 -0.21 0.14 0.09 -0.04 2.02 1.99 1o6wA6 PRO 29 HG2 -0.64 -0.12 0.07 -0.04 2.03 1.30 1o6wA6 PRO 29 HG3 -2.28 0.10 0.01 -0.04 2.03 -0.18 1o6wA6 PRO 29 HD2 -0.51 0.06 0.14 -0.04 3.68 3.34 1o6wA6 PRO 29 HD3 -0.85 0.27 0.15 -0.04 3.65 3.19 1o6wA6 LYS 30 H -0.01 0.25 0.17 -0.55 8.42 8.27 1o6wA6 LYS 30 HA -0.01 0.13 0.35 -0.75 4.32 4.03 1o6wA6 LYS 30 HB2 0.02 0.02 0.01 -0.04 1.87 1.88 1o6wA6 LYS 30 HB3 0.01 0.08 0.08 -0.04 1.79 1.92 1o6wA6 LYS 30 HG2 0.01 0.07 0.12 -0.04 1.46 1.62 1o6wA6 LYS 30 HG3 0.02 -0.05 0.15 -0.04 1.46 1.54 1o6wA6 LYS 30 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 1o6wA6 LYS 30 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 1o6wA6 LYS 30 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 1o6wA6 LYS 30 HE3 0.03 -0.03 0.04 -0.04 2.99 2.99 1o6wA6 GLU 31 H 0.04 0.15 -0.23 -0.55 8.60 8.01 1o6wA6 GLU 31 HA 0.03 0.12 0.41 -0.75 4.29 4.09 1o6wA6 GLU 31 HB2 0.06 0.08 0.07 -0.04 2.09 2.26 1o6wA6 GLU 31 HB3 0.11 -0.02 0.05 -0.04 1.99 2.08 1o6wA6 GLU 31 HG2 0.17 -0.02 -0.21 -0.04 2.34 2.24 1o6wA6 GLU 31 HG3 0.07 -0.01 -0.12 -0.04 2.34 2.24 1o6wA6 LEU 32 H -0.03 0.38 -0.45 -0.55 8.37 7.72 1o6wA6 LEU 32 HA -0.01 0.08 0.60 -0.75 4.35 4.27 1o6wA6 LEU 32 HB2 -0.25 -0.09 0.07 -0.04 1.64 1.33 1o6wA6 LEU 32 HB3 -0.21 0.10 -0.03 -0.04 1.64 1.46 1o6wA6 LEU 32 HG -0.31 -0.03 -0.02 -0.04 1.64 1.24 1o6wA6 LEU 32 HD13 -0.30 0.01 -0.03 -0.04 0.93 0.56 1o6wA6 LEU 32 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1o6wA6 ILE 33 H -0.03 0.24 -0.30 -0.55 8.25 7.62 1o6wA6 ILE 33 HA 0.00 0.13 0.69 -0.75 4.18 4.25 1o6wA6 ILE 33 HB -0.00 0.05 0.03 -0.04 1.89 1.93 1o6wA6 ILE 33 HG12 0.01 -0.00 -0.15 -0.04 1.49 1.31 1o6wA6 ILE 33 HG13 -0.04 0.02 -0.39 -0.04 1.21 0.77 1o6wA6 ILE 33 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1o6wA6 ILE 33 HD13 -0.01 0.04 -0.32 -0.04 0.88 0.55 1o6wA6 SER 34 H 0.00 0.52 0.04 -0.55 8.46 8.48 1o6wA6 SER 34 HA 0.01 0.14 0.63 -0.75 4.49 4.51 1o6wA6 SER 34 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 1o6wA6 SER 34 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 1o6wA6 GLN 35 H 0.00 0.16 -0.36 -0.55 8.47 7.72 1o6wA6 GLN 35 HA 0.00 0.17 0.63 -0.75 4.36 4.41 1o6wA6 GLN 35 HB2 0.01 0.10 0.12 -0.04 2.15 2.34 1o6wA6 GLN 35 HB3 0.00 -0.02 0.13 -0.04 2.02 2.10 1o6wA6 GLN 35 HG2 0.00 0.00 -0.05 -0.04 2.40 2.31 1o6wA6 GLN 35 HG3 0.00 -0.02 -0.23 -0.04 2.39 2.11 1o6wA6 GLN 35 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 1o6wA6 GLN 35 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1o6wA6 GLU 36 H -0.00 0.23 -0.08 -0.55 8.60 8.20 1o6wA6 GLU 36 HA 0.00 0.09 0.36 -0.75 4.29 3.99 1o6wA6 GLU 36 HB2 -0.00 0.09 0.11 -0.04 2.09 2.24 1o6wA6 GLU 36 HB3 -0.01 0.04 -0.08 -0.04 1.99 1.89 1o6wA6 GLU 36 HG2 -0.09 0.01 0.03 -0.04 2.34 2.25 1o6wA6 GLU 36 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 1o6wA6 GLU 37 H 0.01 0.17 -0.60 -0.55 8.60 7.64 1o6wA6 GLU 37 HA 0.02 0.06 0.41 -0.75 4.29 4.03 1o6wA6 GLU 37 HB2 0.01 0.16 0.10 -0.04 2.09 2.33 1o6wA6 GLU 37 HB3 0.01 0.04 -0.08 -0.04 1.99 1.91 1o6wA6 GLU 37 HG2 0.05 -0.05 0.03 -0.04 2.34 2.32 1o6wA6 GLU 37 HG3 0.03 0.05 0.05 -0.04 2.34 2.42 1o6wA6 LEU 38 H -0.01 0.29 -0.51 -0.55 8.37 7.60 1o6wA6 LEU 38 HA -0.02 0.06 0.57 -0.75 4.35 4.21 1o6wA6 LEU 38 HB2 -0.01 0.18 0.21 -0.04 1.64 1.98 1o6wA6 LEU 38 HB3 -0.01 0.10 0.18 -0.04 1.64 1.87 1o6wA6 LEU 38 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 1o6wA6 LEU 38 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.78 1o6wA6 LEU 38 HD23 -0.02 -0.02 0.08 -0.04 0.89 0.90 1o6wA6 LEU 39 H -0.03 0.27 -0.29 -0.55 8.37 7.78 1o6wA6 LEU 39 HA -0.13 0.13 0.65 -0.75 4.35 4.25 1o6wA6 LEU 39 HB2 0.07 0.06 0.05 -0.04 1.64 1.78 1o6wA6 LEU 39 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 1o6wA6 LEU 39 HG -0.00 0.19 -0.03 -0.04 1.64 1.75 1o6wA6 LEU 39 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 1o6wA6 LEU 39 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1o6wA6 LEU 40 H -0.05 0.33 -0.18 -0.55 8.37 7.92 1o6wA6 LEU 40 HA -0.13 0.02 0.28 -0.75 4.35 3.78 1o6wA6 LEU 40 HB2 0.01 0.09 0.19 -0.04 1.64 1.89 1o6wA6 LEU 40 HB3 0.04 0.24 -0.02 -0.04 1.64 1.86 1o6wA6 LEU 40 HG 0.21 -0.16 -0.54 -0.04 1.64 1.11 1o6wA6 LEU 40 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1o6wA6 LEU 40 HD23 0.12 -0.02 -0.23 -0.04 0.89 0.72 1o6wA6 ARG 41 H -0.04 0.41 -0.21 -0.55 8.46 8.07 1o6wA6 ARG 41 HA -0.03 0.06 0.40 -0.75 4.34 4.02 1o6wA6 ARG 41 HB2 -0.03 0.15 0.18 -0.04 1.90 2.15 1o6wA6 ARG 41 HB3 -0.04 0.04 0.00 -0.04 1.80 1.76 1o6wA6 ARG 41 HG2 -0.03 -0.02 0.04 -0.04 1.67 1.62 1o6wA6 ARG 41 HG3 -0.02 0.03 0.08 -0.04 1.67 1.71 1o6wA6 ARG 41 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.18 1o6wA6 ARG 41 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 1o6wA6 GLU 42 H -0.09 0.29 -0.28 -0.55 8.60 7.98 1o6wA6 GLU 42 HA -0.06 -0.01 0.31 -0.75 4.29 3.77 1o6wA6 GLU 42 HB2 -0.14 0.12 0.15 -0.04 2.09 2.17 1o6wA6 GLU 42 HB3 -0.14 -0.01 -0.04 -0.04 1.99 1.76 1o6wA6 GLU 42 HG2 -0.05 -0.03 0.09 -0.04 2.34 2.31 1o6wA6 GLU 42 HG3 -0.06 0.05 0.08 -0.04 2.34 2.37 1o6wA6 ASN 43 H -0.11 0.25 -0.88 -0.55 8.53 7.25 1o6wA6 ASN 43 HA -0.00 0.15 0.95 -0.75 4.76 5.11 1o6wA6 ASN 43 HB2 0.14 -0.01 -0.03 -0.04 2.88 2.94 1o6wA6 ASN 43 HB3 0.17 -0.07 0.04 -0.04 2.79 2.89 1o6wA6 ASN 43 HD21 -0.31 -0.06 -0.18 -0.04 7.03 6.44 1o6wA6 ASN 43 HD22 -0.11 0.06 -0.19 -0.04 7.74 7.46 1o6wA6 GLY 44 H 0.04 0.33 0.24 -0.55 8.43 8.50 1o6wA6 GLY 44 HA2 -0.15 0.08 0.89 -0.51 4.01 4.32 1o6wA6 GLY 44 HA3 -0.08 0.02 0.37 -0.51 4.01 3.82 1o6wA6 TRP 45 H 0.21 0.44 0.04 -0.55 7.97 8.12 1o6wA6 TRP 45 HA -0.17 0.30 0.96 -0.75 4.62 4.96 1o6wA6 TRP 45 HB2 -0.02 -0.05 -0.05 -0.04 3.23 3.07 1o6wA6 TRP 45 HB3 0.00 -0.06 -0.06 -0.04 3.23 3.08 1o6wA6 TRP 45 HD1 -0.12 0.02 -0.36 -0.04 7.22 6.72 1o6wA6 TRP 45 HE1 0.05 0.07 -0.16 -0.04 10.20 10.12 1o6wA6 TRP 45 HE3 0.08 -0.03 -0.49 -0.04 7.59 7.10 1o6wA6 TRP 45 HZ2 0.09 0.03 -0.08 -0.04 7.44 7.44 1o6wA6 TRP 45 HZ3 0.10 0.01 -0.29 -0.04 7.13 6.90 1o6wA6 TRP 45 HH2 0.07 0.00 -0.14 -0.04 7.19 7.08 1o6wA6 LYS 46 H 0.09 0.32 0.30 -0.55 8.42 8.57 1o6wA6 LYS 46 HA 0.06 0.11 0.68 -0.75 4.32 4.41 1o6wA6 LYS 46 HB2 -0.04 -0.03 0.15 -0.04 1.87 1.91 1o6wA6 LYS 46 HB3 -0.13 0.08 -0.16 -0.04 1.79 1.54 1o6wA6 LYS 46 HG2 -0.67 0.06 -0.03 -0.04 1.46 0.79 1o6wA6 LYS 46 HG3 -0.27 -0.10 -0.15 -0.04 1.46 0.91 1o6wA6 LYS 46 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1o6wA6 LYS 46 HD3 0.07 -0.01 -0.07 -0.04 1.68 1.63 1o6wA6 LYS 46 HE2 0.19 -0.05 -0.27 -0.04 2.99 2.81 1o6wA6 LYS 46 HE3 -0.01 0.13 -0.46 -0.04 2.99 2.61 1o6wA6 ALA 47 H 0.05 0.18 0.18 -0.55 8.40 8.27 1o6wA6 ALA 47 HA -0.04 0.21 1.02 -0.75 4.34 4.77 1o6wA6 ALA 47 HB3 0.13 -0.01 -0.00 -0.04 1.41 1.49 1o6wA6 ALA 48 H -0.38 0.56 0.32 -0.55 8.40 8.34 1o6wA6 ALA 48 HA -0.07 0.11 0.71 -0.75 4.34 4.34 1o6wA6 ALA 48 HB3 -0.17 0.00 -0.04 -0.04 1.41 1.16 1o6wA6 LYS 49 H 0.04 0.21 0.21 -0.55 8.42 8.32 1o6wA6 LYS 49 HA 0.15 0.33 0.99 -0.75 4.32 5.03 1o6wA6 LYS 49 HB2 0.03 -0.05 -0.15 -0.04 1.87 1.65 1o6wA6 LYS 49 HB3 0.06 0.05 -0.08 -0.04 1.79 1.78 1o6wA6 LYS 49 HG2 0.07 -0.21 -0.39 -0.04 1.46 0.89 1o6wA6 LYS 49 HG3 0.08 0.05 -0.71 -0.04 1.46 0.83 1o6wA6 LYS 49 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.58 1o6wA6 LYS 49 HD3 0.05 0.16 -0.10 -0.04 1.68 1.75 1o6wA6 LYS 49 HE2 0.01 0.00 -0.14 -0.04 2.99 2.83 1o6wA6 LYS 49 HE3 0.02 -0.03 -0.14 -0.04 2.99 2.79 1o6wA6 THR 50 H 0.13 0.41 0.17 -0.55 8.28 8.44 1o6wA6 THR 50 HA 0.04 0.24 0.72 -0.75 4.39 4.64 1o6wA6 THR 50 HB -0.00 -0.02 0.18 -0.04 4.32 4.44 1o6wA6 THR 50 HG23 -0.09 0.14 -0.02 -0.04 1.22 1.22 1o6wA6 ALA 51 H 0.01 0.22 0.17 -0.55 8.40 8.26 1o6wA6 ALA 51 HA 0.02 0.17 0.48 -0.75 4.34 4.26 1o6wA6 ALA 51 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1o6wA6 ASP 52 H 0.05 -0.09 -0.60 -0.55 8.40 7.21 1o6wA6 ASP 52 HA 0.03 0.29 0.82 -0.75 4.63 5.02 1o6wA6 ASP 52 HB2 0.05 -0.07 0.02 -0.04 2.71 2.67 1o6wA6 ASP 52 HB3 0.05 0.04 0.11 -0.04 2.70 2.86 1o6wA6 GLY 53 H 0.05 0.40 -0.34 -0.55 8.43 7.99 1o6wA6 GLY 53 HA2 0.05 0.11 0.39 -0.51 4.01 4.05 1o6wA6 GLY 53 HA3 0.05 0.07 0.24 -0.51 4.01 3.87 1o6wA6 LYS 54 H 0.10 -0.14 -0.45 -0.55 8.42 7.38 1o6wA6 LYS 54 HA 0.17 0.17 0.57 -0.75 4.32 4.48 1o6wA6 LYS 54 HB2 0.21 -0.19 0.06 -0.04 1.87 1.92 1o6wA6 LYS 54 HB3 0.54 0.10 -0.10 -0.04 1.79 2.29 1o6wA6 LYS 54 HG2 0.26 0.05 -0.02 -0.04 1.46 1.71 1o6wA6 LYS 54 HG3 0.13 0.09 -0.05 -0.04 1.46 1.59 1o6wA6 LYS 54 HD2 0.11 -0.11 -0.05 -0.04 1.69 1.59 1o6wA6 LYS 54 HD3 0.19 -0.01 -0.02 -0.04 1.68 1.80 1o6wA6 LYS 54 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 1o6wA6 LYS 54 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 1o6wA6 VAL 55 H 0.16 0.19 0.25 -0.55 8.24 8.29 1o6wA6 VAL 55 HA 0.04 0.17 0.78 -0.75 4.13 4.37 1o6wA6 VAL 55 HB 0.04 0.00 0.14 -0.04 2.12 2.26 1o6wA6 VAL 55 HG13 -0.17 -0.01 -0.05 -0.04 0.97 0.70 1o6wA6 VAL 55 HG23 0.06 0.01 0.07 -0.04 0.95 1.06 1o6wA6 TYR 56 H -0.10 0.71 0.38 -0.55 8.29 8.73 1o6wA6 TYR 56 HA -0.23 0.12 0.84 -0.75 4.56 4.53 1o6wA6 TYR 56 HB2 -0.62 0.19 0.06 -0.04 3.06 2.65 1o6wA6 TYR 56 HB3 -0.47 -0.06 -0.33 -0.04 2.98 2.07 1o6wA6 TYR 56 HD2 -0.19 0.08 -0.22 -0.04 7.15 6.78 1o6wA6 TYR 56 HE2 -0.15 0.03 -0.25 -0.04 6.85 6.44 1o6wA6 TYR 57 H 0.08 0.34 0.13 -0.55 8.29 8.29 1o6wA6 TYR 57 HA -0.07 0.29 1.12 -0.75 4.56 5.14 1o6wA6 TYR 57 HB2 0.08 -0.06 -0.08 -0.04 3.06 2.97 1o6wA6 TYR 57 HB3 0.14 0.08 0.04 -0.04 2.98 3.20 1o6wA6 TYR 57 HD2 0.02 0.02 -0.34 -0.04 7.15 6.81 1o6wA6 TYR 57 HE2 0.03 0.01 -0.11 -0.04 6.85 6.74 1o6wA6 TYR 58 H 0.15 0.38 0.31 -0.55 8.29 8.57 1o6wA6 TYR 58 HA 0.29 0.13 0.86 -0.75 4.56 5.09 1o6wA6 TYR 58 HB2 0.04 0.31 0.15 -0.04 3.06 3.52 1o6wA6 TYR 58 HB3 0.07 -0.06 -0.26 -0.04 2.98 2.69 1o6wA6 TYR 58 HD2 -0.18 0.04 -0.27 -0.04 7.15 6.70 1o6wA6 TYR 58 HE2 -0.07 -0.01 -0.12 -0.04 6.85 6.61 1o6wA6 ASN 59 H -0.47 0.44 0.20 -0.55 8.53 8.15 1o6wA6 ASN 59 HA -0.76 0.47 1.10 -0.75 4.76 4.82 1o6wA6 ASN 59 HB2 -3.28 0.02 -0.03 -0.04 2.88 -0.45 1o6wA6 ASN 59 HB3 -1.04 -0.20 0.23 -0.04 2.79 1.74 1o6wA6 ASN 59 HD21 -1.82 -0.12 -0.34 -0.04 7.03 4.71 1o6wA6 ASN 59 HD22 -0.40 0.26 0.14 -0.04 7.74 7.70 1o6wA6 PRO 60 HA 0.10 0.07 0.40 -0.51 4.44 4.50 1o6wA6 PRO 60 HB2 -0.09 0.05 -0.01 -0.04 2.28 2.18 1o6wA6 PRO 60 HB3 0.05 0.02 0.10 -0.04 2.02 2.14 1o6wA6 PRO 60 HG2 -0.24 0.04 0.01 -0.04 2.03 1.80 1o6wA6 PRO 60 HG3 -0.61 0.02 -0.00 -0.04 2.03 1.39 1o6wA6 PRO 60 HD2 -0.33 0.26 0.24 -0.04 3.68 3.80 1o6wA6 PRO 60 HD3 -0.64 0.33 0.39 -0.04 3.65 3.69 1o6wA6 THR 61 H -0.26 0.10 -0.47 -0.55 8.28 7.11 1o6wA6 THR 61 HA -0.08 0.19 0.74 -0.75 4.39 4.48 1o6wA6 THR 61 HB -0.18 0.05 0.13 -0.04 4.32 4.28 1o6wA6 THR 61 HG23 -0.11 -0.00 -0.15 -0.04 1.22 0.92 1o6wA6 THR 62 H -0.23 0.06 -0.01 -0.55 8.28 7.56 1o6wA6 THR 62 HA -0.07 0.25 0.87 -0.75 4.39 4.69 1o6wA6 THR 62 HB -0.07 0.04 0.01 -0.04 4.32 4.26 1o6wA6 THR 62 HG23 -0.26 -0.02 0.02 -0.04 1.22 0.92 1o6wA6 ARG 63 H -0.10 0.14 -0.06 -0.55 8.46 7.88 1o6wA6 ARG 63 HA 0.02 0.03 0.29 -0.75 4.34 3.92 1o6wA6 ARG 63 HB2 -0.02 0.19 -0.23 -0.04 1.90 1.80 1o6wA6 ARG 63 HB3 -0.01 -0.05 0.20 -0.04 1.80 1.90 1o6wA6 ARG 63 HG2 -0.01 0.04 -0.15 -0.04 1.67 1.51 1o6wA6 ARG 63 HG3 -0.01 -0.00 -0.11 -0.04 1.67 1.50 1o6wA6 ARG 63 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1o6wA6 ARG 63 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1o6wA6 GLU 64 H -0.19 0.19 0.03 -0.55 8.60 8.07 1o6wA6 GLU 64 HA 0.03 0.22 0.75 -0.75 4.29 4.53 1o6wA6 GLU 64 HB2 -0.50 -0.08 0.08 -0.04 2.09 1.55 1o6wA6 GLU 64 HB3 0.12 0.01 -0.06 -0.04 1.99 2.03 1o6wA6 GLU 64 HG2 -0.04 -0.01 -0.07 -0.04 2.34 2.17 1o6wA6 GLU 64 HG3 0.16 -0.00 -0.02 -0.04 2.34 2.44 1o6wA6 THR 65 H 0.15 0.23 0.17 -0.55 8.28 8.27 1o6wA6 THR 65 HA 0.28 0.19 1.02 -0.75 4.39 5.12 1o6wA6 THR 65 HB -0.08 0.01 -0.09 -0.04 4.32 4.12 1o6wA6 THR 65 HG23 0.05 0.01 -0.14 -0.04 1.22 1.10 1o6wA6 SER 66 H 0.31 0.80 0.37 -0.55 8.46 9.40 1o6wA6 SER 66 HA 0.14 0.17 0.96 -0.75 4.49 5.00 1o6wA6 SER 66 HB2 0.22 -0.02 -0.09 -0.04 3.95 4.02 1o6wA6 SER 66 HB3 0.14 0.00 0.02 -0.04 3.93 4.05 1o6wA6 TRP 67 H 0.32 0.18 0.19 -0.55 7.97 8.11 1o6wA6 TRP 67 HA 0.17 0.21 0.91 -0.75 4.62 5.16 1o6wA6 TRP 67 HB2 0.07 -0.01 0.10 -0.04 3.23 3.35 1o6wA6 TRP 67 HB3 0.08 0.04 0.19 -0.04 3.23 3.49 1o6wA6 TRP 67 HD1 0.07 0.01 -0.01 -0.04 7.22 7.25 1o6wA6 TRP 67 HE1 0.03 0.02 -0.06 -0.04 10.20 10.14 1o6wA6 TRP 67 HE3 0.07 0.12 0.01 -0.04 7.59 7.75 1o6wA6 TRP 67 HZ2 -0.03 0.00 -0.06 -0.04 7.44 7.31 1o6wA6 TRP 67 HZ3 -0.00 -0.09 -0.12 -0.04 7.13 6.88 1o6wA6 TRP 67 HH2 -0.07 -0.04 -0.06 -0.04 7.19 6.98 1o6wA6 THR 68 H 0.25 0.11 -0.10 -0.55 8.28 8.00 1o6wA6 THR 68 HA 0.45 0.09 0.47 -0.75 4.39 4.65 1o6wA6 THR 68 HB 0.16 0.13 0.05 -0.04 4.32 4.62 1o6wA6 THR 68 HG23 0.11 -0.02 -0.22 -0.04 1.22 1.06 1o6wA6 ILE 69 H -0.25 0.11 0.04 -0.55 8.25 7.60 1o6wA6 ILE 69 HA -0.68 0.06 0.32 -0.75 4.18 3.12 1o6wA6 ILE 69 HB -0.33 -0.04 0.12 -0.04 1.89 1.60 1o6wA6 ILE 69 HG12 -1.47 -0.06 0.03 -0.04 1.49 -0.06 1o6wA6 ILE 69 HG13 -0.35 -0.02 0.02 -0.04 1.21 0.82 1o6wA6 ILE 69 HG23 -0.30 0.02 -0.11 -0.04 0.93 0.50 1o6wA6 ILE 69 HD13 -0.50 -0.00 -0.07 -0.04 0.88 0.27 1o6wA6 PRO 70 HA -0.47 0.00 0.34 -0.51 4.44 3.80 1o6wA6 PRO 70 HB2 -0.97 0.05 -0.14 -0.04 2.28 1.18 1o6wA6 PRO 70 HB3 -0.48 0.02 0.05 -0.04 2.02 1.57 1o6wA6 PRO 70 HG2 -1.67 0.02 -0.03 -0.04 2.03 0.31 1o6wA6 PRO 70 HG3 -0.85 0.03 0.05 -0.04 2.03 1.22 1o6wA6 PRO 70 HD2 -0.66 0.04 0.10 -0.04 3.68 3.11 1o6wA6 PRO 70 HD3 -0.57 0.19 0.16 -0.04 3.65 3.39 1o6wA6 ALA 71 H -0.38 0.08 0.11 -0.55 8.40 7.67 1o6wA6 ALA 71 HA -0.37 0.03 0.39 -0.75 4.34 3.64 1o6wA6 ALA 71 HB3 -0.15 -0.00 0.08 -0.04 1.41 1.30 1o6wA6 PHE 72 H -0.27 0.16 0.13 -0.55 8.34 7.81 1o6wA6 PHE 72 HA -0.07 0.19 0.87 -0.75 4.62 4.85 1o6wA6 PHE 72 HB2 -0.09 -0.07 0.15 -0.04 3.15 3.09 1o6wA6 PHE 72 HB3 -0.07 0.01 -0.03 -0.04 3.06 2.93 1o6wA6 PHE 72 HD2 -0.14 -0.03 -0.17 -0.04 7.28 6.90 1o6wA6 PHE 72 HE2 -0.34 -0.08 -0.18 -0.04 7.38 6.75 1o6wA6 PHE 72 HZ -0.98 -0.08 -0.12 -0.04 7.32 6.10 1o6wA6 GLU 73 H 0.07 0.29 -0.00 -0.55 8.60 8.41 1o6wA6 GLU 73 HA 0.03 0.15 0.92 -0.75 4.29 4.63 1o6wA6 GLU 73 HB2 0.00 0.00 -0.05 -0.04 2.09 2.00 1o6wA6 GLU 73 HB3 0.00 0.10 -0.05 -0.04 1.99 2.00 1o6wA6 GLU 73 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 1o6wA6 GLU 73 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.31 1o6wA6 LYS 74 H 0.01 0.10 0.10 -0.55 8.42 8.08 1o6wA6 LYS 74 HA 0.01 -0.01 0.36 -0.75 4.32 3.93 1o6wA6 LYS 74 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 1o6wA6 LYS 74 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 1o6wA6 LYS 74 HG2 0.00 -0.06 0.13 -0.04 1.46 1.50 1o6wA6 LYS 74 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 1o6wA6 LYS 74 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 1o6wA6 LYS 74 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 1o6wA6 LYS 74 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1o6wA6 LYS 74 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1o6wA6 LYS 75 H 0.01 0.08 0.12 -0.55 8.42 8.08 1o6wA6 LYS 75 HA 0.01 0.21 0.53 -0.75 4.32 4.32 1o6wA6 LYS 75 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1o6wA6 LYS 75 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 1o6wA6 LYS 75 HG2 0.03 -0.01 0.02 -0.04 1.46 1.45 1o6wA6 LYS 75 HG3 0.03 0.16 -0.07 -0.04 1.46 1.53 1o6wA6 LYS 75 HD2 0.02 -0.07 0.07 -0.04 1.69 1.67 1o6wA6 LYS 75 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1o6wA6 LYS 75 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1o6wA6 LYS 75 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00