============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 5 1.040 -18.103 -37.624 -15.744 -99.200 -91.000 TRP6 5 1.020 -18.724 -36.948 -17.919 -99.200 -91.000 HIS 62 0.900 -19.808 -23.794 -29.440 -99.200 -91.000 TYR 74 0.840 -7.583 0.849 -28.644 -99.200 -91.000 TYR 77 0.840 -0.177 0.946 -25.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kgoA9 MET 21 H -0.06 0.20 0.06 -0.55 8.47 8.12 2kgoA9 MET 21 HA -0.06 -0.08 0.18 -0.75 4.52 3.80 2kgoA9 MET 21 HB2 -0.02 0.00 0.03 -0.04 2.15 2.12 2kgoA9 MET 21 HB3 -0.01 0.01 0.06 -0.04 2.03 2.04 2kgoA9 MET 21 HG2 0.01 -0.01 -0.36 -0.04 2.63 2.23 2kgoA9 MET 21 HG3 -0.01 -0.00 -0.06 -0.04 2.56 2.45 2kgoA9 MET 21 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2kgoA9 ALA 22 H -0.11 0.15 0.03 -0.55 8.40 7.92 2kgoA9 ALA 22 HA -0.44 0.07 0.65 -0.75 4.34 3.86 2kgoA9 ALA 22 HB3 -0.18 0.01 0.13 -0.04 1.41 1.33 2kgoA9 SER 23 H 0.20 0.43 0.10 -0.55 8.46 8.65 2kgoA9 SER 23 HA 0.21 0.01 0.51 -0.75 4.49 4.47 2kgoA9 SER 23 HB2 0.08 0.00 -0.01 -0.04 3.95 3.97 2kgoA9 SER 23 HB3 0.08 0.10 -0.15 -0.04 3.93 3.92 2kgoA9 GLY 24 H 0.14 0.12 0.12 -0.55 8.43 8.26 2kgoA9 GLY 24 HA2 0.01 0.39 0.49 -0.51 4.01 4.39 2kgoA9 GLY 24 HA3 0.07 0.09 0.39 -0.51 4.01 4.05 2kgoA9 TRP 25 H 0.23 -0.08 -0.15 -0.55 7.97 7.41 2kgoA9 TRP 25 HA -0.00 0.24 0.67 -0.75 4.62 4.78 2kgoA9 TRP 25 HB2 -0.00 0.06 0.04 -0.04 3.23 3.29 2kgoA9 TRP 25 HB3 -0.00 0.09 0.01 -0.04 3.23 3.28 2kgoA9 TRP 25 HD1 -0.00 -0.13 -0.14 -0.04 7.22 6.91 2kgoA9 TRP 25 HE1 -0.00 0.06 -0.10 -0.04 10.20 10.12 2kgoA9 TRP 25 HE3 -0.00 0.04 -0.13 -0.04 7.59 7.45 2kgoA9 TRP 25 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.38 2kgoA9 TRP 25 HZ3 -0.00 0.02 -0.05 -0.04 7.13 7.06 2kgoA9 TRP 25 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.14 2kgoA9 ALA 26 H -0.92 -0.16 0.12 -0.55 8.40 6.89 2kgoA9 ALA 26 HA -0.34 0.20 0.48 -0.75 4.34 3.93 2kgoA9 ALA 26 HB3 -1.10 0.03 -0.00 -0.04 1.41 0.30 2kgoA9 ASN 27 H -0.35 -0.01 0.08 -0.55 8.53 7.71 2kgoA9 ASN 27 HA -0.18 0.22 0.81 -0.75 4.76 4.85 2kgoA9 ASN 27 HB2 -0.10 0.07 0.02 -0.04 2.88 2.82 2kgoA9 ASN 27 HB3 -0.27 0.13 -0.18 -0.04 2.79 2.43 2kgoA9 ASN 27 HD21 0.03 0.12 -0.05 -0.04 7.03 7.08 2kgoA9 ASN 27 HD22 0.17 0.03 -0.07 -0.04 7.74 7.84 2kgoA9 ASP 28 H -0.07 0.31 0.22 -0.55 8.40 8.31 2kgoA9 ASP 28 HA -0.02 0.17 0.49 -0.75 4.63 4.51 2kgoA9 ASP 28 HB2 -0.05 0.24 -0.32 -0.04 2.71 2.55 2kgoA9 ASP 28 HB3 -0.04 -0.16 -0.08 -0.04 2.70 2.39 2kgoA9 ASP 29 H -0.01 0.25 0.20 -0.55 8.40 8.29 2kgoA9 ASP 29 HA -0.01 0.17 0.74 -0.75 4.63 4.77 2kgoA9 ASP 29 HB2 -0.01 0.06 0.15 -0.04 2.71 2.88 2kgoA9 ASP 29 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 2kgoA9 ALA 30 H -0.02 0.10 0.03 -0.55 8.40 7.97 2kgoA9 ALA 30 HA -0.02 0.15 0.41 -0.75 4.34 4.13 2kgoA9 ALA 30 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 2kgoA9 VAL 31 H -0.04 -0.09 -0.74 -0.55 8.24 6.82 2kgoA9 VAL 31 HA -0.05 0.25 0.76 -0.75 4.13 4.34 2kgoA9 VAL 31 HB -0.08 -0.22 0.13 -0.04 2.12 1.91 2kgoA9 VAL 31 HG13 -0.10 0.09 0.05 -0.04 0.97 0.98 2kgoA9 VAL 31 HG23 -0.08 0.01 -0.24 -0.04 0.95 0.60 2kgoA9 ASN 32 H -0.03 0.16 -0.12 -0.55 8.53 7.99 2kgoA9 ASN 32 HA -0.03 0.08 0.40 -0.75 4.76 4.45 2kgoA9 ASN 32 HB2 -0.02 0.07 0.23 -0.04 2.88 3.12 2kgoA9 ASN 32 HB3 -0.02 0.06 0.26 -0.04 2.79 3.05 2kgoA9 ASN 32 HD21 -0.01 0.03 -0.20 -0.04 7.03 6.81 2kgoA9 ASN 32 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.63 2kgoA9 GLU 33 H -0.02 0.35 -0.20 -0.55 8.60 8.18 2kgoA9 GLU 33 HA -0.01 0.01 0.40 -0.75 4.29 3.94 2kgoA9 GLU 33 HB2 -0.01 0.01 0.00 -0.04 2.09 2.05 2kgoA9 GLU 33 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2kgoA9 GLU 33 HG2 -0.02 -0.06 -0.09 -0.04 2.34 2.13 2kgoA9 GLU 33 HG3 -0.02 0.04 -0.13 -0.04 2.34 2.19 2kgoA9 GLN 34 H -0.02 0.15 -0.46 -0.55 8.47 7.59 2kgoA9 GLN 34 HA -0.02 0.04 0.35 -0.75 4.36 3.98 2kgoA9 GLN 34 HB2 -0.03 -0.02 0.10 -0.04 2.15 2.16 2kgoA9 GLN 34 HB3 -0.03 0.19 0.11 -0.04 2.02 2.25 2kgoA9 GLN 34 HG2 -0.02 0.02 -0.18 -0.04 2.40 2.18 2kgoA9 GLN 34 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 2kgoA9 GLN 34 HE21 -0.03 0.02 -0.07 -0.04 6.97 6.85 2kgoA9 GLN 34 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 2kgoA9 ILE 35 H -0.02 0.21 -0.28 -0.55 8.25 7.61 2kgoA9 ILE 35 HA -0.02 0.07 0.45 -0.75 4.18 3.93 2kgoA9 ILE 35 HB -0.02 0.07 0.09 -0.04 1.89 2.00 2kgoA9 ILE 35 HG12 -0.03 -0.00 -0.03 -0.04 1.49 1.38 2kgoA9 ILE 35 HG13 -0.03 0.16 0.06 -0.04 1.21 1.36 2kgoA9 ILE 35 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2kgoA9 ILE 35 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 2kgoA9 ASN 36 H -0.01 0.20 -0.34 -0.55 8.53 7.83 2kgoA9 ASN 36 HA -0.01 -0.00 0.42 -0.75 4.76 4.42 2kgoA9 ASN 36 HB2 -0.01 0.10 0.08 -0.04 2.88 3.01 2kgoA9 ASN 36 HB3 -0.01 0.11 0.19 -0.04 2.79 3.03 2kgoA9 ASN 36 HD21 -0.01 0.06 -0.00 -0.04 7.03 7.03 2kgoA9 ASN 36 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 2kgoA9 SER 37 H -0.01 0.17 0.23 -0.55 8.46 8.30 2kgoA9 SER 37 HA -0.01 0.17 0.38 -0.75 4.49 4.28 2kgoA9 SER 37 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 2kgoA9 SER 37 HB3 -0.00 0.12 0.15 -0.04 3.93 4.15 2kgoA9 THR 38 H -0.01 0.11 -0.23 -0.55 8.28 7.61 2kgoA9 THR 38 HA -0.00 0.07 0.31 -0.75 4.39 4.02 2kgoA9 THR 38 HB -0.01 0.05 0.01 -0.04 4.32 4.33 2kgoA9 THR 38 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 2kgoA9 ILE 39 H -0.01 0.31 -0.42 -0.55 8.25 7.58 2kgoA9 ILE 39 HA -0.01 0.04 0.40 -0.75 4.18 3.86 2kgoA9 ILE 39 HB -0.01 0.13 0.06 -0.04 1.89 2.03 2kgoA9 ILE 39 HG12 -0.01 0.06 0.07 -0.04 1.49 1.58 2kgoA9 ILE 39 HG13 -0.01 0.11 -0.01 -0.04 1.21 1.26 2kgoA9 ILE 39 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2kgoA9 ILE 39 HD13 -0.01 -0.05 -0.05 -0.04 0.88 0.73 2kgoA9 GLU 40 H -0.01 0.35 -0.20 -0.55 8.60 8.20 2kgoA9 GLU 40 HA -0.00 0.05 0.42 -0.75 4.29 4.00 2kgoA9 GLU 40 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 2kgoA9 GLU 40 HB3 -0.00 0.03 0.13 -0.04 1.99 2.11 2kgoA9 GLU 40 HG2 -0.00 0.34 0.19 -0.04 2.34 2.82 2kgoA9 GLU 40 HG3 -0.00 -0.03 -0.22 -0.04 2.34 2.04 2kgoA9 ASP 41 H -0.00 0.28 -0.16 -0.55 8.40 7.97 2kgoA9 ASP 41 HA -0.00 0.06 0.30 -0.75 4.63 4.23 2kgoA9 ASP 41 HB2 -0.00 0.08 0.13 -0.04 2.71 2.87 2kgoA9 ASP 41 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 2kgoA9 ALA 42 H -0.00 0.43 -0.21 -0.55 8.40 8.07 2kgoA9 ALA 42 HA -0.00 0.05 0.41 -0.75 4.34 4.04 2kgoA9 ALA 42 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 2kgoA9 ILE 43 H -0.00 0.45 -0.11 -0.55 8.25 8.03 2kgoA9 ILE 43 HA -0.00 0.05 0.33 -0.75 4.18 3.80 2kgoA9 ILE 43 HB -0.00 0.09 0.17 -0.04 1.89 2.11 2kgoA9 ILE 43 HG12 -0.00 0.18 0.15 -0.04 1.49 1.77 2kgoA9 ILE 43 HG13 -0.00 -0.01 0.04 -0.04 1.21 1.19 2kgoA9 ILE 43 HG23 -0.00 -0.04 0.01 -0.04 0.93 0.85 2kgoA9 ILE 43 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.81 2kgoA9 ALA 44 H -0.00 0.50 -0.22 -0.55 8.40 8.13 2kgoA9 ALA 44 HA -0.00 -0.18 0.49 -0.75 4.34 3.89 2kgoA9 ALA 44 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 2kgoA9 ARG 45 H -0.00 0.45 -0.05 -0.55 8.46 8.31 2kgoA9 ARG 45 HA -0.00 0.11 0.57 -0.75 4.34 4.27 2kgoA9 ARG 45 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 2kgoA9 ARG 45 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.82 2kgoA9 ARG 45 HG2 -0.00 0.28 0.22 -0.04 1.67 2.14 2kgoA9 ARG 45 HG3 -0.00 -0.00 -0.10 -0.04 1.67 1.53 2kgoA9 ARG 45 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2kgoA9 ARG 45 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 2kgoA9 ALA 46 H -0.00 0.15 -0.36 -0.55 8.40 7.64 2kgoA9 ALA 46 HA -0.00 0.05 0.50 -0.75 4.34 4.14 2kgoA9 ALA 46 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 2kgoA9 ARG 47 H -0.00 0.25 0.04 -0.55 8.46 8.20 2kgoA9 ARG 47 HA -0.00 0.19 0.80 -0.75 4.34 4.58 2kgoA9 ARG 47 HB2 -0.00 0.00 0.03 -0.04 1.90 1.89 2kgoA9 ARG 47 HB3 -0.00 -0.03 -0.16 -0.04 1.80 1.56 2kgoA9 ARG 47 HG2 -0.00 0.11 0.11 -0.04 1.67 1.84 2kgoA9 ARG 47 HG3 -0.00 0.01 -0.32 -0.04 1.67 1.31 2kgoA9 ARG 47 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.09 2kgoA9 ARG 47 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.14 2kgoA9 GLY 48 H -0.00 0.07 0.19 -0.55 8.43 8.13 2kgoA9 GLY 48 HA2 -0.00 0.13 0.45 -0.51 4.01 4.08 2kgoA9 GLY 48 HA3 -0.00 0.09 0.63 -0.51 4.01 4.22 2kgoA9 GLU 49 H -0.00 0.06 0.06 -0.55 8.60 8.17 2kgoA9 GLU 49 HA -0.00 0.17 0.56 -0.75 4.29 4.26 2kgoA9 GLU 49 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.04 2kgoA9 GLU 49 HB3 -0.00 -0.08 0.04 -0.04 1.99 1.92 2kgoA9 GLU 49 HG2 -0.00 -0.02 -0.25 -0.04 2.34 2.03 2kgoA9 GLU 49 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.30 2kgoA9 ILE 50 H -0.00 -0.07 -0.01 -0.55 8.25 7.62 2kgoA9 ILE 50 HA -0.00 0.03 0.27 -0.75 4.18 3.72 2kgoA9 ILE 50 HB -0.00 -0.01 0.11 -0.04 1.89 1.95 2kgoA9 ILE 50 HG12 -0.00 -0.15 0.00 -0.04 1.49 1.29 2kgoA9 ILE 50 HG13 -0.00 0.23 0.20 -0.04 1.21 1.59 2kgoA9 ILE 50 HG23 -0.00 0.04 -0.06 -0.04 0.93 0.87 2kgoA9 ILE 50 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2kgoA9 PRO 51 HA -0.00 0.19 0.38 -0.51 4.44 4.50 2kgoA9 PRO 51 HB2 -0.00 -0.18 0.16 -0.04 2.28 2.21 2kgoA9 PRO 51 HB3 -0.00 0.12 0.14 -0.04 2.02 2.23 2kgoA9 PRO 51 HG2 -0.00 -0.08 -0.01 -0.04 2.03 1.89 2kgoA9 PRO 51 HG3 -0.00 0.08 0.05 -0.04 2.03 2.11 2kgoA9 PRO 51 HD2 -0.00 0.03 0.16 -0.04 3.68 3.83 2kgoA9 PRO 51 HD3 -0.00 0.20 0.17 -0.04 3.65 3.97 2kgoA9 ARG 52 H -0.00 0.12 0.11 -0.55 8.46 8.14 2kgoA9 ARG 52 HA -0.00 0.18 0.27 -0.75 4.34 4.03 2kgoA9 ARG 52 HB2 -0.00 -0.04 0.05 -0.04 1.90 1.87 2kgoA9 ARG 52 HB3 -0.00 0.05 0.12 -0.04 1.80 1.93 2kgoA9 ARG 52 HG2 -0.00 0.07 -0.02 -0.04 1.67 1.68 2kgoA9 ARG 52 HG3 -0.00 -0.06 0.05 -0.04 1.67 1.61 2kgoA9 ARG 52 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 2kgoA9 ARG 52 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 2kgoA9 GLY 53 H -0.00 0.00 -0.66 -0.55 8.43 7.22 2kgoA9 GLY 53 HA2 -0.00 0.01 0.21 -0.51 4.01 3.71 2kgoA9 GLY 53 HA3 -0.00 0.10 0.45 -0.51 4.01 4.05 2kgoA9 GLU 54 H -0.00 -0.10 -0.15 -0.55 8.60 7.80 2kgoA9 GLU 54 HA 0.00 0.25 0.57 -0.75 4.29 4.35 2kgoA9 GLU 54 HB2 0.00 -0.05 0.03 -0.04 2.09 2.04 2kgoA9 GLU 54 HB3 0.00 0.07 -0.10 -0.04 1.99 1.92 2kgoA9 GLU 54 HG2 -0.00 0.11 -0.05 -0.04 2.34 2.36 2kgoA9 GLU 54 HG3 -0.00 0.05 -0.00 -0.04 2.34 2.34 2kgoA9 SER 55 H 0.00 0.10 0.13 -0.55 8.46 8.15 2kgoA9 SER 55 HA 0.00 0.05 0.48 -0.75 4.49 4.27 2kgoA9 SER 55 HB2 0.00 0.00 0.24 -0.04 3.95 4.15 2kgoA9 SER 55 HB3 0.00 0.03 0.16 -0.04 3.93 4.07 2kgoA9 LEU 56 H 0.00 0.36 0.23 -0.55 8.37 8.41 2kgoA9 LEU 56 HA -0.00 0.14 0.68 -0.75 4.35 4.42 2kgoA9 LEU 56 HB2 -0.00 -0.20 0.15 -0.04 1.64 1.54 2kgoA9 LEU 56 HB3 -0.00 0.08 0.07 -0.04 1.64 1.75 2kgoA9 LEU 56 HG 0.00 0.36 0.18 -0.04 1.64 2.14 2kgoA9 LEU 56 HD13 0.00 -0.08 -0.42 -0.04 0.93 0.39 2kgoA9 LEU 56 HD23 0.00 0.01 0.09 -0.04 0.89 0.94 2kgoA9 ASP 57 H -0.00 0.18 0.11 -0.55 8.40 8.14 2kgoA9 ASP 57 HA 0.00 0.19 0.74 -0.75 4.63 4.80 2kgoA9 ASP 57 HB2 -0.00 0.02 0.05 -0.04 2.71 2.73 2kgoA9 ASP 57 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.81 2kgoA9 GLU 58 H 0.00 0.14 -0.14 -0.55 8.60 8.05 2kgoA9 GLU 58 HA 0.00 0.21 0.65 -0.75 4.29 4.40 2kgoA9 GLU 58 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 2kgoA9 GLU 58 HB3 -0.01 0.06 -0.09 -0.04 1.99 1.91 2kgoA9 GLU 58 HG2 -0.01 0.10 -0.09 -0.04 2.34 2.31 2kgoA9 GLU 58 HG3 -0.01 -0.10 -0.43 -0.04 2.34 1.77 2kgoA9 CYS 59 H 0.01 0.60 0.01 -0.55 8.50 8.57 2kgoA9 CYS 59 HA 0.01 0.33 0.55 -0.75 4.58 4.71 2kgoA9 CYS 59 HB2 0.03 0.06 0.12 -0.04 2.97 3.14 2kgoA9 CYS 59 HB3 0.02 -0.19 0.21 -0.04 2.97 2.97 2kgoA9 GLU 60 H 0.01 0.57 0.34 -0.55 8.60 8.97 2kgoA9 GLU 60 HA 0.00 0.16 0.34 -0.75 4.29 4.04 2kgoA9 GLU 60 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 2kgoA9 GLU 60 HB3 0.00 0.09 0.18 -0.04 1.99 2.22 2kgoA9 GLU 60 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 2kgoA9 GLU 60 HG3 0.01 -0.03 -0.16 -0.04 2.34 2.12 2kgoA9 GLU 61 H 0.01 -0.10 -0.42 -0.55 8.60 7.55 2kgoA9 GLU 61 HA 0.01 0.19 0.47 -0.75 4.29 4.21 2kgoA9 GLU 61 HB2 0.02 -0.19 0.11 -0.04 2.09 2.00 2kgoA9 GLU 61 HB3 0.02 0.08 0.01 -0.04 1.99 2.05 2kgoA9 GLU 61 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.23 2kgoA9 GLU 61 HG3 0.02 -0.04 0.01 -0.04 2.34 2.30 2kgoA9 CYS 62 H 0.01 -0.08 0.00 -0.55 8.50 7.89 2kgoA9 CYS 62 HA 0.01 0.29 0.77 -0.75 4.58 4.90 2kgoA9 CYS 62 HB2 0.01 0.07 0.10 -0.04 2.97 3.12 2kgoA9 CYS 62 HB3 0.02 0.02 -0.13 -0.04 2.97 2.84 2kgoA9 GLY 63 H 0.01 0.30 -0.07 -0.55 8.43 8.13 2kgoA9 GLY 63 HA2 -0.00 0.17 0.23 -0.51 4.01 3.89 2kgoA9 GLY 63 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 2kgoA9 ALA 64 H 0.01 -0.16 -0.32 -0.55 8.40 7.39 2kgoA9 ALA 64 HA 0.01 0.21 0.41 -0.75 4.34 4.22 2kgoA9 ALA 64 HB3 0.04 -0.02 0.01 -0.04 1.41 1.39 2kgoA9 PRO 65 HA 0.01 0.24 0.52 -0.51 4.44 4.70 2kgoA9 PRO 65 HB2 0.02 -0.06 0.10 -0.04 2.28 2.30 2kgoA9 PRO 65 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 2kgoA9 PRO 65 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 2kgoA9 PRO 65 HG3 0.01 0.11 0.12 -0.04 2.03 2.22 2kgoA9 PRO 65 HD2 0.03 0.02 0.20 -0.04 3.68 3.88 2kgoA9 PRO 65 HD3 0.01 0.21 0.25 -0.04 3.65 4.07 2kgoA9 ILE 66 H 0.01 0.41 0.00 -0.55 8.25 8.12 2kgoA9 ILE 66 HA 0.02 -0.03 0.56 -0.75 4.18 3.97 2kgoA9 ILE 66 HB 0.01 -0.01 -0.03 -0.04 1.89 1.81 2kgoA9 ILE 66 HG12 0.01 -0.04 -0.42 -0.04 1.49 1.00 2kgoA9 ILE 66 HG13 0.01 0.02 -0.67 -0.04 1.21 0.53 2kgoA9 ILE 66 HG23 0.00 0.04 -0.25 -0.04 0.93 0.68 2kgoA9 ILE 66 HD13 0.01 -0.02 -0.50 -0.04 0.88 0.33 2kgoA9 PRO 67 HA 0.01 0.17 0.58 -0.51 4.44 4.68 2kgoA9 PRO 67 HB2 -0.00 -0.12 0.09 -0.04 2.28 2.21 2kgoA9 PRO 67 HB3 0.01 0.14 0.13 -0.04 2.02 2.26 2kgoA9 PRO 67 HG2 -0.01 -0.10 0.16 -0.04 2.03 2.04 2kgoA9 PRO 67 HG3 -0.01 0.06 0.15 -0.04 2.03 2.19 2kgoA9 PRO 67 HD2 0.00 0.05 0.28 -0.04 3.68 3.97 2kgoA9 PRO 67 HD3 0.02 0.28 0.30 -0.04 3.65 4.21 2kgoA9 GLN 68 H 0.00 0.23 0.18 -0.55 8.47 8.34 2kgoA9 GLN 68 HA 0.00 0.15 0.39 -0.75 4.36 4.14 2kgoA9 GLN 68 HB2 0.00 0.06 0.09 -0.04 2.15 2.26 2kgoA9 GLN 68 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 2kgoA9 GLN 68 HG2 0.00 0.06 0.05 -0.04 2.40 2.47 2kgoA9 GLN 68 HG3 0.00 -0.15 0.08 -0.04 2.39 2.28 2kgoA9 GLN 68 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 2kgoA9 GLN 68 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2kgoA9 ALA 69 H -0.00 0.01 -0.38 -0.55 8.40 7.48 2kgoA9 ALA 69 HA -0.00 0.15 0.44 -0.75 4.34 4.17 2kgoA9 ALA 69 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2kgoA9 ARG 70 H -0.01 0.18 -0.20 -0.55 8.46 7.89 2kgoA9 ARG 70 HA -0.01 0.09 0.47 -0.75 4.34 4.14 2kgoA9 ARG 70 HB2 -0.00 0.16 0.12 -0.04 1.90 2.13 2kgoA9 ARG 70 HB3 -0.00 0.02 0.01 -0.04 1.80 1.79 2kgoA9 ARG 70 HG2 -0.02 -0.07 0.04 -0.04 1.67 1.58 2kgoA9 ARG 70 HG3 -0.02 -0.08 0.07 -0.04 1.67 1.60 2kgoA9 ARG 70 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 2kgoA9 ARG 70 HD3 -0.01 0.04 -0.00 -0.04 3.22 3.21 2kgoA9 ARG 71 H -0.00 0.18 -0.31 -0.55 8.46 7.77 2kgoA9 ARG 71 HA -0.00 0.03 0.50 -0.75 4.34 4.11 2kgoA9 ARG 71 HB2 -0.00 0.08 0.09 -0.04 1.90 2.02 2kgoA9 ARG 71 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 2kgoA9 ARG 71 HG2 0.00 0.03 -0.08 -0.04 1.67 1.58 2kgoA9 ARG 71 HG3 0.00 0.06 -0.13 -0.04 1.67 1.56 2kgoA9 ARG 71 HD2 0.00 0.06 -0.17 -0.04 3.22 3.07 2kgoA9 ARG 71 HD3 0.00 0.03 -0.18 -0.04 3.22 3.04 2kgoA9 GLU 72 H -0.00 0.28 -0.24 -0.55 8.60 8.10 2kgoA9 GLU 72 HA -0.00 0.12 0.54 -0.75 4.29 4.19 2kgoA9 GLU 72 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.06 2kgoA9 GLU 72 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.97 2kgoA9 GLU 72 HG2 -0.00 0.15 0.24 -0.04 2.34 2.68 2kgoA9 GLU 72 HG3 -0.00 0.05 -0.05 -0.04 2.34 2.30 2kgoA9 ALA 73 H -0.00 0.25 -0.18 -0.55 8.40 7.92 2kgoA9 ALA 73 HA -0.00 0.05 0.52 -0.75 4.34 4.16 2kgoA9 ALA 73 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.42 2kgoA9 ILE 74 H -0.00 0.34 -0.30 -0.55 8.25 7.75 2kgoA9 ILE 74 HA 0.00 0.21 0.72 -0.75 4.18 4.36 2kgoA9 ILE 74 HB -0.00 0.01 0.11 -0.04 1.89 1.97 2kgoA9 ILE 74 HG12 -0.00 0.08 -0.17 -0.04 1.49 1.36 2kgoA9 ILE 74 HG13 -0.00 -0.09 -0.15 -0.04 1.21 0.93 2kgoA9 ILE 74 HG23 0.00 -0.02 -0.31 -0.04 0.93 0.56 2kgoA9 ILE 74 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.77 2kgoA9 PRO 75 HA 0.00 0.12 0.55 -0.51 4.44 4.60 2kgoA9 PRO 75 HB2 0.00 -0.01 0.18 -0.04 2.28 2.41 2kgoA9 PRO 75 HB3 0.00 0.05 0.09 -0.04 2.02 2.11 2kgoA9 PRO 75 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 2kgoA9 PRO 75 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2kgoA9 PRO 75 HD2 0.00 0.07 0.10 -0.04 3.68 3.81 2kgoA9 PRO 75 HD3 0.00 0.26 -0.04 -0.04 3.65 3.83 2kgoA9 GLY 76 H 0.00 0.41 0.24 -0.55 8.43 8.53 2kgoA9 GLY 76 HA2 0.00 -0.24 0.25 -0.51 4.01 3.52 2kgoA9 GLY 76 HA3 0.00 0.25 0.77 -0.51 4.01 4.52 2kgoA9 VAL 77 H 0.00 0.06 0.15 -0.55 8.24 7.91 2kgoA9 VAL 77 HA 0.00 0.09 0.59 -0.75 4.13 4.06 2kgoA9 VAL 77 HB 0.00 0.29 0.03 -0.04 2.12 2.40 2kgoA9 VAL 77 HG13 0.00 -0.04 -0.12 -0.04 0.97 0.77 2kgoA9 VAL 77 HG23 0.00 -0.07 -0.07 -0.04 0.95 0.77 2kgoA9 ARG 78 H 0.00 0.05 0.17 -0.55 8.46 8.14 2kgoA9 ARG 78 HA 0.00 0.23 0.74 -0.75 4.34 4.56 2kgoA9 ARG 78 HB2 0.01 -0.04 0.02 -0.04 1.90 1.85 2kgoA9 ARG 78 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 2kgoA9 ARG 78 HG2 0.00 0.11 -0.11 -0.04 1.67 1.63 2kgoA9 ARG 78 HG3 0.00 0.08 -0.14 -0.04 1.67 1.57 2kgoA9 ARG 78 HD2 0.00 0.09 -0.02 -0.04 3.22 3.25 2kgoA9 ARG 78 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.13 2kgoA9 LEU 79 H 0.01 0.06 0.13 -0.55 8.37 8.02 2kgoA9 LEU 79 HA 0.02 -0.04 0.58 -0.75 4.35 4.16 2kgoA9 LEU 79 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 2kgoA9 LEU 79 HB3 0.02 -0.03 -0.30 -0.04 1.64 1.29 2kgoA9 LEU 79 HG 0.01 -0.10 -0.08 -0.04 1.64 1.43 2kgoA9 LEU 79 HD13 0.01 0.09 -0.02 -0.04 0.93 0.97 2kgoA9 LEU 79 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 2kgoA9 CYS 80 H 0.03 0.03 0.16 -0.55 8.50 8.17 2kgoA9 CYS 80 HA 0.02 0.21 0.56 -0.75 4.58 4.61 2kgoA9 CYS 80 HB2 0.10 0.14 0.05 -0.04 2.97 3.23 2kgoA9 CYS 80 HB3 0.06 0.09 -0.01 -0.04 2.97 3.06 2kgoA9 ILE 81 H -0.02 0.24 0.18 -0.55 8.25 8.11 2kgoA9 ILE 81 HA -0.07 0.11 0.16 -0.75 4.18 3.63 2kgoA9 ILE 81 HB -0.10 0.02 0.17 -0.04 1.89 1.94 2kgoA9 ILE 81 HG12 -0.21 0.02 -0.07 -0.04 1.49 1.18 2kgoA9 ILE 81 HG13 -0.10 0.02 0.08 -0.04 1.21 1.18 2kgoA9 ILE 81 HG23 -0.41 0.02 0.07 -0.04 0.93 0.56 2kgoA9 ILE 81 HD13 -0.10 0.02 0.01 -0.04 0.88 0.77 2kgoA9 HIS 82 H -0.04 0.01 -0.46 -0.55 8.41 7.38 2kgoA9 HIS 82 HA 0.01 0.16 0.47 -0.75 4.63 4.52 2kgoA9 HIS 82 HB2 0.01 -0.05 0.05 -0.04 3.26 3.23 2kgoA9 HIS 82 HB3 0.01 0.09 0.03 -0.04 3.20 3.29 2kgoA9 HIS 82 HD2 0.01 -0.08 -0.01 -0.04 6.97 6.84 2kgoA9 HIS 82 HE1 0.01 0.05 -0.01 -0.04 7.75 7.76 2kgoA9 CYS 83 H 0.11 0.12 -0.00 -0.55 8.50 8.17 2kgoA9 CYS 83 HA 0.05 0.15 0.51 -0.75 4.58 4.53 2kgoA9 CYS 83 HB2 0.04 -0.10 0.04 -0.04 2.97 2.91 2kgoA9 CYS 83 HB3 0.03 0.07 0.09 -0.04 2.97 3.12 2kgoA9 GLN 84 H 0.02 0.34 -0.45 -0.55 8.47 7.84 2kgoA9 GLN 84 HA 0.01 0.09 0.50 -0.75 4.36 4.21 2kgoA9 GLN 84 HB2 -0.00 0.10 -0.39 -0.04 2.15 1.82 2kgoA9 GLN 84 HB3 -0.01 0.05 -0.11 -0.04 2.02 1.91 2kgoA9 GLN 84 HG2 0.00 -0.12 0.01 -0.04 2.40 2.25 2kgoA9 GLN 84 HG3 -0.00 0.03 -0.06 -0.04 2.39 2.32 2kgoA9 GLN 84 HE21 0.00 0.05 -0.11 -0.04 6.97 6.87 2kgoA9 GLN 84 HE22 -0.00 0.01 -0.14 -0.04 7.69 7.51 2kgoA9 GLN 85 H -0.01 0.35 -0.15 -0.55 8.47 8.11 2kgoA9 GLN 85 HA -0.00 0.06 0.21 -0.75 4.36 3.87 2kgoA9 GLN 85 HB2 -0.01 0.01 0.05 -0.04 2.15 2.16 2kgoA9 GLN 85 HB3 -0.03 0.06 0.16 -0.04 2.02 2.17 2kgoA9 GLN 85 HG2 -0.00 0.12 0.21 -0.04 2.40 2.69 2kgoA9 GLN 85 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.31 2kgoA9 GLN 85 HE21 -0.09 0.22 0.00 -0.04 6.97 7.07 2kgoA9 GLN 85 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.54 2kgoA9 GLU 86 H 0.02 0.17 -0.37 -0.55 8.60 7.87 2kgoA9 GLU 86 HA 0.01 0.10 0.47 -0.75 4.29 4.12 2kgoA9 GLU 86 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 2kgoA9 GLU 86 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 2kgoA9 GLU 86 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 2kgoA9 GLU 86 HG3 0.02 0.03 0.01 -0.04 2.34 2.37 2kgoA9 LYS 87 H 0.01 0.26 -0.22 -0.55 8.42 7.92 2kgoA9 LYS 87 HA 0.01 0.06 0.35 -0.75 4.32 3.99 2kgoA9 LYS 87 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 2kgoA9 LYS 87 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 2kgoA9 LYS 87 HG2 0.02 0.12 0.12 -0.04 1.46 1.68 2kgoA9 LYS 87 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 2kgoA9 LYS 87 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2kgoA9 LYS 87 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.56 2kgoA9 LYS 87 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2kgoA9 LYS 87 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2kgoA9 ASP 88 H 0.01 0.39 -0.34 -0.55 8.40 7.91 2kgoA9 ASP 88 HA 0.01 0.03 0.36 -0.75 4.63 4.28 2kgoA9 ASP 88 HB2 0.00 -0.02 -0.07 -0.04 2.71 2.58 2kgoA9 ASP 88 HB3 0.00 0.14 0.03 -0.04 2.70 2.84 2kgoA9 LEU 89 H 0.01 0.28 -0.32 -0.55 8.37 7.80 2kgoA9 LEU 89 HA 0.01 0.05 0.45 -0.75 4.35 4.11 2kgoA9 LEU 89 HB2 0.01 0.12 0.10 -0.04 1.64 1.83 2kgoA9 LEU 89 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 2kgoA9 LEU 89 HG 0.01 0.30 0.23 -0.04 1.64 2.14 2kgoA9 LEU 89 HD13 0.01 -0.04 0.03 -0.04 0.93 0.90 2kgoA9 LEU 89 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.80 2kgoA9 GLN 90 H 0.02 0.14 -0.49 -0.55 8.47 7.59 2kgoA9 GLN 90 HA 0.03 0.04 0.20 -0.75 4.36 3.87 2kgoA9 GLN 90 HB2 0.02 0.07 0.03 -0.04 2.15 2.23 2kgoA9 GLN 90 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 2kgoA9 GLN 90 HG2 0.02 0.23 0.17 -0.04 2.40 2.77 2kgoA9 GLN 90 HG3 0.01 -0.10 -0.02 -0.04 2.39 2.24 2kgoA9 GLN 90 HE21 0.01 0.28 0.07 -0.04 6.97 7.30 2kgoA9 GLN 90 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 2kgoA9 LYS 91 H 0.03 0.16 -0.49 -0.55 8.42 7.56 2kgoA9 LYS 91 HA 0.03 -0.01 0.37 -0.75 4.32 3.95 2kgoA9 LYS 91 HB2 0.03 0.11 0.02 -0.04 1.87 1.99 2kgoA9 LYS 91 HB3 0.03 -0.12 -0.00 -0.04 1.79 1.66 2kgoA9 LYS 91 HG2 0.02 -0.06 0.02 -0.04 1.46 1.40 2kgoA9 LYS 91 HG3 0.02 0.11 0.14 -0.04 1.46 1.69 2kgoA9 LYS 91 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.62 2kgoA9 LYS 91 HD3 0.01 -0.09 -0.01 -0.04 1.68 1.55 2kgoA9 LYS 91 HE2 0.02 0.26 0.12 -0.04 2.99 3.34 2kgoA9 LYS 91 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2kgoA9 PRO 92 HA 0.22 0.13 0.52 -0.51 4.44 4.79 2kgoA9 PRO 92 HB2 -0.11 0.03 0.15 -0.04 2.28 2.31 2kgoA9 PRO 92 HB3 0.00 0.04 0.17 -0.04 2.02 2.19 2kgoA9 PRO 92 HG2 -0.00 -0.09 0.18 -0.04 2.03 2.08 2kgoA9 PRO 92 HG3 -0.02 0.04 0.14 -0.04 2.03 2.14 2kgoA9 PRO 92 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 2kgoA9 PRO 92 HD3 0.03 0.20 0.22 -0.04 3.65 4.05 2kgoA9 ALA 93 H 0.05 0.11 0.01 -0.55 8.40 8.03 2kgoA9 ALA 93 HA 0.05 -0.02 0.24 -0.75 4.34 3.86 2kgoA9 ALA 93 HB3 0.07 0.06 -0.02 -0.04 1.41 1.48 2kgoA9 TYR 94 H 0.06 0.11 -0.38 -0.55 8.29 7.53 2kgoA9 TYR 94 HA 0.01 0.12 0.63 -0.75 4.56 4.56 2kgoA9 TYR 94 HB2 0.01 -0.04 0.00 -0.04 3.06 2.99 2kgoA9 TYR 94 HB3 0.01 0.15 -0.23 -0.04 2.98 2.87 2kgoA9 TYR 94 HD2 0.02 0.18 -0.13 -0.04 7.15 7.18 2kgoA9 TYR 94 HE2 0.04 0.04 0.00 -0.04 6.85 6.90 2kgoA9 THR 95 H 0.02 0.22 -0.01 -0.55 8.28 7.96 2kgoA9 THR 95 HA -0.18 0.15 0.83 -0.75 4.39 4.44 2kgoA9 THR 95 HB -0.51 0.03 0.13 -0.04 4.32 3.92 2kgoA9 THR 95 HG23 -0.02 0.00 -0.12 -0.04 1.22 1.04 2kgoA9 GLY 96 H -0.14 0.22 -0.14 -0.55 8.43 7.82 2kgoA9 GLY 96 HA2 0.03 0.20 0.65 -0.51 4.01 4.38 2kgoA9 GLY 96 HA3 0.28 0.03 0.31 -0.51 4.01 4.11 2kgoA9 TYR 97 H -0.47 0.24 -0.40 -0.55 8.29 7.11 2kgoA9 TYR 97 HA 0.02 0.21 0.87 -0.75 4.56 4.90 2kgoA9 TYR 97 HB2 -0.01 -0.10 0.03 -0.04 3.06 2.93 2kgoA9 TYR 97 HB3 -0.02 0.07 -0.01 -0.04 2.98 2.99 2kgoA9 TYR 97 HD2 -0.07 -0.10 -0.11 -0.04 7.15 6.84 2kgoA9 TYR 97 HE2 -0.10 0.06 0.05 -0.04 6.85 6.82 2kgoA9 ASN 98 H 0.13 0.16 0.10 -0.55 8.53 8.37 2kgoA9 ASN 98 HA 0.01 0.12 0.19 -0.75 4.76 4.32 2kgoA9 ASN 98 HB2 0.05 -0.01 0.05 -0.04 2.88 2.93 2kgoA9 ASN 98 HB3 0.03 0.03 0.08 -0.04 2.79 2.89 2kgoA9 ASN 98 HD21 0.02 0.00 0.02 -0.04 7.03 7.04 2kgoA9 ASN 98 HD22 0.03 0.02 0.01 -0.04 7.74 7.75 2kgoA9 ARG 99 H 0.20 -0.01 -0.47 -0.55 8.46 7.63 2kgoA9 ARG 99 HA 0.06 0.09 0.48 -0.75 4.34 4.22 2kgoA9 ARG 99 HB2 0.37 -0.01 0.09 -0.04 1.90 2.32 2kgoA9 ARG 99 HB3 0.12 0.01 0.01 -0.04 1.80 1.91 2kgoA9 ARG 99 HG2 0.06 0.05 -0.04 -0.04 1.67 1.70 2kgoA9 ARG 99 HG3 0.11 -0.08 -0.02 -0.04 1.67 1.65 2kgoA9 ARG 99 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 2kgoA9 ARG 99 HD3 0.03 0.02 -0.02 -0.04 3.22 3.22 2kgoA9 ARG 100 H 0.01 0.48 0.14 -0.55 8.46 8.53 2kgoA9 ARG 100 HA -0.04 0.06 0.76 -0.75 4.34 4.37 2kgoA9 ARG 100 HB2 -0.03 0.05 0.15 -0.04 1.90 2.02 2kgoA9 ARG 100 HB3 -0.05 -0.03 0.07 -0.04 1.80 1.75 2kgoA9 ARG 100 HG2 -0.15 -0.01 -0.02 -0.04 1.67 1.44 2kgoA9 ARG 100 HG3 -0.13 0.08 -0.46 -0.04 1.67 1.13 2kgoA9 ARG 100 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.05 2kgoA9 ARG 100 HD3 -0.06 -0.05 -0.00 -0.04 3.22 3.06 2kgoA9 GLY 101 H 0.00 0.09 -0.05 -0.55 8.43 7.92 2kgoA9 GLY 101 HA2 -0.00 0.06 0.21 -0.51 4.01 3.77 2kgoA9 GLY 101 HA3 0.00 0.16 0.65 -0.51 4.01 4.31 2kgoA9 SER 102 H 0.00 0.10 0.07 -0.55 8.46 8.09 2kgoA9 SER 102 HA 0.01 0.11 0.55 -0.75 4.49 4.41 2kgoA9 SER 102 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 2kgoA9 SER 102 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 2kgoA9 LYS 103 H 0.01 0.39 0.22 -0.55 8.42 8.48 2kgoA9 LYS 103 HA 0.00 0.10 0.71 -0.75 4.32 4.39 2kgoA9 LYS 103 HB2 0.00 0.01 0.07 -0.04 1.87 1.92 2kgoA9 LYS 103 HB3 0.00 0.03 -0.06 -0.04 1.79 1.72 2kgoA9 LYS 103 HG2 0.00 0.16 -0.18 -0.04 1.46 1.40 2kgoA9 LYS 103 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 2kgoA9 LYS 103 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 2kgoA9 LYS 103 HD3 0.00 0.04 -0.45 -0.04 1.68 1.23 2kgoA9 LYS 103 HE2 -0.00 -0.11 -0.14 -0.04 2.99 2.69 2kgoA9 LYS 103 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 2kgoA9 ASP 104 H 0.00 0.19 0.11 -0.55 8.40 8.15 2kgoA9 ASP 104 HA 0.00 0.04 0.51 -0.75 4.63 4.42 2kgoA9 ASP 104 HB2 0.00 0.03 0.22 -0.04 2.71 2.93 2kgoA9 ASP 104 HB3 0.00 -0.02 0.09 -0.04 2.70 2.74 2kgoA9 SER 105 H 0.00 0.25 0.27 -0.55 8.46 8.44 2kgoA9 SER 105 HA 0.00 0.13 0.51 -0.75 4.49 4.39 2kgoA9 SER 105 HB2 0.00 0.08 0.10 -0.04 3.95 4.09 2kgoA9 SER 105 HB3 0.00 -0.02 0.16 -0.04 3.93 4.02 2kgoA9 GLN 106 H 0.00 0.30 -0.74 -0.55 8.47 7.48 2kgoA9 GLN 106 HA 0.00 0.16 0.68 -0.75 4.36 4.45 2kgoA9 GLN 106 HB2 0.00 -0.01 -0.10 -0.04 2.15 2.01 2kgoA9 GLN 106 HB3 0.00 0.02 -0.07 -0.04 2.02 1.93 2kgoA9 GLN 106 HG2 0.00 -0.13 -0.23 -0.04 2.40 2.00 2kgoA9 GLN 106 HG3 0.00 0.03 -0.09 -0.04 2.39 2.30 2kgoA9 GLN 106 HE21 0.00 0.05 -0.51 -0.04 6.97 6.47 2kgoA9 GLN 106 HE22 0.00 0.00 -0.05 -0.04 7.69 7.60 2kgoA9 LEU 107 H 0.00 0.14 0.07 -0.55 8.37 8.03 2kgoA9 LEU 107 HA 0.00 0.14 0.46 -0.75 4.35 4.20 2kgoA9 LEU 107 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 2kgoA9 LEU 107 HB3 0.00 0.01 0.11 -0.04 1.64 1.71 2kgoA9 LEU 107 HG -0.00 0.01 0.16 -0.04 1.64 1.77 2kgoA9 LEU 107 HD13 -0.00 0.00 0.04 -0.04 0.93 0.94 2kgoA9 LEU 107 HD23 -0.00 -0.01 0.06 -0.04 0.89 0.90 2kgoA9 ARG 108 H 0.00 0.60 0.09 -0.55 8.46 8.60 2kgoA9 ARG 108 HA -0.00 0.22 0.66 -0.75 4.34 4.46 2kgoA9 ARG 108 HB2 0.00 0.02 0.01 -0.04 1.90 1.88 2kgoA9 ARG 108 HB3 0.00 -0.01 -0.25 -0.04 1.80 1.50 2kgoA9 ARG 108 HG2 0.00 0.06 -0.12 -0.04 1.67 1.58 2kgoA9 ARG 108 HG3 0.00 0.03 0.04 -0.04 1.67 1.69 2kgoA9 ARG 108 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.09 2kgoA9 ARG 108 HD3 0.00 -0.03 0.01 -0.04 3.22 3.15