============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 12 1.000 -1.186 5.158 -2.685 -99.200 -91.000 HIS 16 0.900 3.886 -0.351 3.491 -99.200 -91.000 PHE 22 1.000 0.500 2.672 3.605 -99.200 -91.000 PHE 24 1.000 7.235 10.237 1.218 -99.200 -91.000 HIS 27 0.900 1.623 15.609 -1.738 -99.200 -91.000 TYR 35 0.840 -8.175 5.424 3.221 -99.200 -91.000 PHE 48 1.000 -7.395 2.652 6.290 -99.200 -91.000 HIS 50 0.900 -12.515 -8.701 0.231 -99.200 -91.000 PHE 61 1.000 2.076 -5.989 2.738 -99.200 -91.000 PHE 76 1.000 -4.421 -4.718 -1.526 -99.200 -91.000 PHE 78 1.000 -5.583 0.766 -0.300 -99.200 -91.000 TRP 85 1.040 -14.098 -2.684 0.932 -99.200 -91.000 TRP6 85 1.020 -14.795 -4.595 2.105 -99.200 -91.000 TRP 87 1.040 -10.770 -6.385 -8.533 -99.200 -91.000 TRP6 87 1.020 -9.791 -8.273 -7.510 -99.200 -91.000 PHE 93 1.000 13.263 -1.915 -2.559 -99.200 -91.000 PHE 95 1.000 16.128 1.895 1.056 -99.200 -91.000 TYR 99 0.840 26.050 3.036 1.544 -99.200 -91.000 TYR 105 0.840 12.128 2.918 4.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0oA16 GLY 1 HA2 -0.02 -0.09 0.16 -0.51 4.01 3.55 1x0oA16 GLY 1 HA3 -0.02 -0.04 0.17 -0.51 4.01 3.61 1x0oA16 ALA 2 H -0.02 0.05 0.08 -0.55 8.40 7.96 1x0oA16 ALA 2 HA -0.02 -0.09 0.33 -0.75 4.34 3.81 1x0oA16 ALA 2 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1x0oA16 MET 3 H -0.03 -0.05 -0.19 -0.55 8.47 7.66 1x0oA16 MET 3 HA -0.04 0.06 0.45 -0.75 4.52 4.23 1x0oA16 MET 3 HB2 -0.03 0.37 0.01 -0.04 2.15 2.47 1x0oA16 MET 3 HB3 -0.03 0.00 -0.15 -0.04 2.03 1.82 1x0oA16 MET 3 HG2 -0.03 -0.08 -0.20 -0.04 2.63 2.27 1x0oA16 MET 3 HG3 -0.04 0.01 0.04 -0.04 2.56 2.53 1x0oA16 MET 3 HE3 -0.02 0.03 0.03 -0.04 2.10 2.10 1x0oA16 ASP 4 H -0.05 0.25 -0.00 -0.55 8.40 8.05 1x0oA16 ASP 4 HA -0.05 0.07 0.26 -0.75 4.63 4.17 1x0oA16 ASP 4 HB2 -0.03 0.21 -0.27 -0.04 2.71 2.57 1x0oA16 ASP 4 HB3 -0.03 -0.10 -0.02 -0.04 2.70 2.50 1x0oA16 ASN 5 H -0.03 0.79 -0.47 -0.55 8.53 8.27 1x0oA16 ASN 5 HA -0.04 0.05 0.30 -0.75 4.76 4.31 1x0oA16 ASN 5 HB2 -0.03 0.18 -0.11 -0.04 2.88 2.87 1x0oA16 ASN 5 HB3 -0.08 0.03 0.09 -0.04 2.79 2.79 1x0oA16 ASN 5 HD21 0.01 0.10 -0.03 -0.04 7.03 7.08 1x0oA16 ASN 5 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1x0oA16 VAL 6 H -0.03 0.14 0.01 -0.55 8.24 7.80 1x0oA16 VAL 6 HA -0.02 0.01 0.27 -0.75 4.13 3.62 1x0oA16 VAL 6 HB -0.04 -0.10 -0.22 -0.04 2.12 1.71 1x0oA16 VAL 6 HG13 -0.03 0.12 0.06 -0.04 0.97 1.08 1x0oA16 VAL 6 HG23 -0.02 -0.01 0.09 -0.04 0.95 0.97 1x0oA16 CYS 7 H -0.03 -0.08 -1.20 -0.55 8.50 6.64 1x0oA16 CYS 7 HA -0.02 -0.08 0.28 -0.75 4.58 4.00 1x0oA16 CYS 7 HB2 -0.02 -0.10 -0.19 -0.04 2.97 2.63 1x0oA16 CYS 7 HB3 -0.01 0.22 0.27 -0.04 2.97 3.40 1x0oA16 GLN 8 H -0.02 0.07 0.14 -0.55 8.47 8.12 1x0oA16 GLN 8 HA 0.00 0.23 0.88 -0.75 4.36 4.71 1x0oA16 GLN 8 HB2 -0.01 -0.10 0.11 -0.04 2.15 2.11 1x0oA16 GLN 8 HB3 0.02 -0.02 0.16 -0.04 2.02 2.13 1x0oA16 GLN 8 HG2 -0.01 0.19 -0.24 -0.04 2.40 2.29 1x0oA16 GLN 8 HG3 0.02 -0.13 -0.32 -0.04 2.39 1.92 1x0oA16 GLN 8 HE21 -0.03 0.50 -0.00 -0.04 6.97 7.40 1x0oA16 GLN 8 HE22 -0.01 -0.09 -0.03 -0.04 7.69 7.51 1x0oA16 PRO 9 HA 0.01 0.09 0.55 -0.51 4.44 4.58 1x0oA16 PRO 9 HB2 0.03 0.03 0.08 -0.04 2.28 2.37 1x0oA16 PRO 9 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 1x0oA16 PRO 9 HG2 0.02 0.03 0.12 -0.04 2.03 2.17 1x0oA16 PRO 9 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1x0oA16 PRO 9 HD2 0.03 0.04 0.27 -0.04 3.68 3.97 1x0oA16 PRO 9 HD3 0.01 0.22 0.22 -0.04 3.65 4.07 1x0oA16 THR 10 H 0.01 0.17 0.13 -0.55 8.28 8.04 1x0oA16 THR 10 HA 0.02 0.12 0.46 -0.75 4.39 4.25 1x0oA16 THR 10 HB 0.01 -0.01 0.29 -0.04 4.32 4.57 1x0oA16 THR 10 HG23 -0.00 0.04 -0.05 -0.04 1.22 1.16 1x0oA16 GLU 11 H 0.04 0.14 -0.71 -0.55 8.60 7.52 1x0oA16 GLU 11 HA -0.02 0.37 0.81 -0.75 4.29 4.70 1x0oA16 GLU 11 HB2 -0.01 0.01 -0.03 -0.04 2.09 2.02 1x0oA16 GLU 11 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1x0oA16 GLU 11 HG2 -0.04 -0.05 -0.34 -0.04 2.34 1.87 1x0oA16 GLU 11 HG3 -0.07 0.07 -0.25 -0.04 2.34 2.06 1x0oA16 PHE 12 H -0.24 0.67 0.25 -0.55 8.34 8.46 1x0oA16 PHE 12 HA -0.04 0.13 0.83 -0.75 4.62 4.79 1x0oA16 PHE 12 HB2 -0.10 -0.06 -0.05 -0.04 3.15 2.89 1x0oA16 PHE 12 HB3 -0.08 0.02 -0.55 -0.04 3.06 2.41 1x0oA16 PHE 12 HD2 -0.12 0.00 -0.30 -0.04 7.28 6.83 1x0oA16 PHE 12 HE2 -0.25 0.02 -0.15 -0.04 7.38 6.96 1x0oA16 PHE 12 HZ -0.24 0.04 -0.13 -0.04 7.32 6.95 1x0oA16 ILE 13 H 0.09 0.13 0.18 -0.55 8.25 8.10 1x0oA16 ILE 13 HA -0.04 0.30 1.18 -0.75 4.18 4.86 1x0oA16 ILE 13 HB 0.06 -0.05 0.12 -0.04 1.89 1.98 1x0oA16 ILE 13 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 1x0oA16 ILE 13 HG13 0.01 -0.07 -0.16 -0.04 1.21 0.96 1x0oA16 ILE 13 HG23 0.08 0.02 -0.18 -0.04 0.93 0.80 1x0oA16 ILE 13 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 1x0oA16 SER 14 H 0.05 0.77 0.37 -0.55 8.46 9.11 1x0oA16 SER 14 HA 0.01 0.17 1.02 -0.75 4.49 4.94 1x0oA16 SER 14 HB2 0.37 -0.00 0.02 -0.04 3.95 4.30 1x0oA16 SER 14 HB3 0.38 0.12 0.09 -0.04 3.93 4.48 1x0oA16 ARG 15 H 0.19 0.70 0.40 -0.55 8.46 9.19 1x0oA16 ARG 15 HA 0.18 0.26 1.23 -0.75 4.34 5.26 1x0oA16 ARG 15 HB2 0.07 -0.06 0.18 -0.04 1.90 2.05 1x0oA16 ARG 15 HB3 -0.39 0.03 0.04 -0.04 1.80 1.44 1x0oA16 ARG 15 HG2 0.20 0.03 -0.05 -0.04 1.67 1.80 1x0oA16 ARG 15 HG3 0.27 -0.06 -0.19 -0.04 1.67 1.65 1x0oA16 ARG 15 HD2 -0.09 -0.01 -0.05 -0.04 3.22 3.03 1x0oA16 ARG 15 HD3 -0.25 0.01 -0.07 -0.04 3.22 2.87 1x0oA16 HIS 16 H 0.30 0.90 0.39 -0.55 8.41 9.46 1x0oA16 HIS 16 HA -0.07 0.02 0.97 -0.75 4.63 4.79 1x0oA16 HIS 16 HB2 -0.44 0.04 -0.87 -0.04 3.26 1.95 1x0oA16 HIS 16 HB3 -0.50 -0.04 -0.43 -0.04 3.20 2.19 1x0oA16 HIS 16 HD2 -0.06 0.23 -0.08 -0.04 6.97 7.01 1x0oA16 HIS 16 HE1 -0.08 -0.00 -0.14 -0.04 7.75 7.48 1x0oA16 ASN 17 H -0.03 0.76 0.28 -0.55 8.53 8.99 1x0oA16 ASN 17 HA 0.00 0.11 0.64 -0.75 4.76 4.76 1x0oA16 ASN 17 HB2 0.01 0.10 0.16 -0.04 2.88 3.11 1x0oA16 ASN 17 HB3 -0.03 -0.07 0.12 -0.04 2.79 2.77 1x0oA16 ASN 17 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1x0oA16 ASN 17 HD22 -0.01 0.07 0.04 -0.04 7.74 7.80 1x0oA16 ILE 18 H -0.06 0.25 0.17 -0.55 8.25 8.06 1x0oA16 ILE 18 HA -0.21 0.09 0.12 -0.75 4.18 3.43 1x0oA16 ILE 18 HB -0.05 0.07 0.01 -0.04 1.89 1.88 1x0oA16 ILE 18 HG12 -0.04 -0.05 0.09 -0.04 1.49 1.46 1x0oA16 ILE 18 HG13 -0.04 0.01 -0.07 -0.04 1.21 1.07 1x0oA16 ILE 18 HG23 -0.06 0.02 -0.01 -0.04 0.93 0.84 1x0oA16 ILE 18 HD13 -0.03 0.03 -0.02 -0.04 0.88 0.83 1x0oA16 GLU 19 H -0.07 0.04 -0.38 -0.55 8.60 7.64 1x0oA16 GLU 19 HA -0.01 0.17 0.44 -0.75 4.29 4.14 1x0oA16 GLU 19 HB2 -0.04 -0.04 -0.01 -0.04 2.09 1.96 1x0oA16 GLU 19 HB3 -0.04 0.04 0.12 -0.04 1.99 2.07 1x0oA16 GLU 19 HG2 -0.03 0.06 -0.02 -0.04 2.34 2.31 1x0oA16 GLU 19 HG3 -0.03 -0.10 -0.02 -0.04 2.34 2.14 1x0oA16 GLY 20 H -0.18 0.66 -0.34 -0.55 8.43 8.02 1x0oA16 GLY 20 HA2 -0.07 0.06 0.16 -0.51 4.01 3.65 1x0oA16 GLY 20 HA3 0.05 0.01 0.73 -0.51 4.01 4.29 1x0oA16 ILE 21 H -0.09 0.07 -0.15 -0.55 8.25 7.52 1x0oA16 ILE 21 HA 0.06 0.25 0.13 -0.75 4.18 3.87 1x0oA16 ILE 21 HB -0.01 -0.15 0.10 -0.04 1.89 1.79 1x0oA16 ILE 21 HG12 -0.02 -0.10 -0.21 -0.04 1.49 1.11 1x0oA16 ILE 21 HG13 -0.01 0.03 -0.08 -0.04 1.21 1.11 1x0oA16 ILE 21 HG23 0.05 0.02 -0.24 -0.04 0.93 0.72 1x0oA16 ILE 21 HD13 0.00 0.05 -0.30 -0.04 0.88 0.60 1x0oA16 PHE 22 H 0.34 0.63 0.30 -0.55 8.34 9.05 1x0oA16 PHE 22 HA 0.18 -0.01 0.48 -0.75 4.62 4.52 1x0oA16 PHE 22 HB2 0.08 0.28 -0.01 -0.04 3.15 3.47 1x0oA16 PHE 22 HB3 0.06 -0.06 -0.22 -0.04 3.06 2.80 1x0oA16 PHE 22 HD2 0.09 0.24 -0.02 -0.04 7.28 7.55 1x0oA16 PHE 22 HE2 0.10 -0.07 -0.12 -0.04 7.38 7.25 1x0oA16 PHE 22 HZ 0.28 -0.04 -0.09 -0.04 7.32 7.43 1x0oA16 THR 23 H 0.15 0.46 0.55 -0.55 8.28 8.88 1x0oA16 THR 23 HA 0.09 0.16 0.88 -0.75 4.39 4.77 1x0oA16 THR 23 HB 0.01 -0.00 0.03 -0.04 4.32 4.31 1x0oA16 THR 23 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 1x0oA16 PHE 24 H 0.18 0.53 0.30 -0.55 8.34 8.80 1x0oA16 PHE 24 HA -0.00 0.16 0.75 -0.75 4.62 4.78 1x0oA16 PHE 24 HB2 -0.07 0.10 -0.04 -0.04 3.15 3.10 1x0oA16 PHE 24 HB3 -0.07 -0.09 0.18 -0.04 3.06 3.04 1x0oA16 PHE 24 HD2 -0.03 -0.01 0.00 -0.04 7.28 7.20 1x0oA16 PHE 24 HE2 -0.03 0.00 -0.06 -0.04 7.38 7.25 1x0oA16 PHE 24 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.18 1x0oA16 VAL 25 H -0.29 0.25 0.07 -0.55 8.24 7.73 1x0oA16 VAL 25 HA -0.26 0.14 1.01 -0.75 4.13 4.27 1x0oA16 VAL 25 HB -0.20 -0.01 0.08 -0.04 2.12 1.94 1x0oA16 VAL 25 HG13 -0.32 0.05 -0.18 -0.04 0.97 0.47 1x0oA16 VAL 25 HG23 -0.06 -0.01 -0.28 -0.04 0.95 0.56 1x0oA16 ASP 26 H -0.26 0.30 0.17 -0.55 8.40 8.05 1x0oA16 ASP 26 HA -0.53 0.16 0.80 -0.75 4.63 4.30 1x0oA16 ASP 26 HB2 -0.17 0.20 0.21 -0.04 2.71 2.91 1x0oA16 ASP 26 HB3 -0.03 -0.10 0.18 -0.04 2.70 2.72 1x0oA16 HIS 27 H -0.53 0.23 0.22 -0.55 8.41 7.78 1x0oA16 HIS 27 HA -0.12 0.05 0.33 -0.75 4.63 4.13 1x0oA16 HIS 27 HB2 -0.04 0.08 0.06 -0.04 3.26 3.32 1x0oA16 HIS 27 HB3 -0.06 0.02 0.12 -0.04 3.20 3.25 1x0oA16 HIS 27 HD2 -0.04 -0.04 0.08 -0.04 6.97 6.92 1x0oA16 HIS 27 HE1 0.03 0.04 0.06 -0.04 7.75 7.84 1x0oA16 ARG 28 H -0.02 0.04 -0.46 -0.55 8.46 7.47 1x0oA16 ARG 28 HA -0.01 0.10 0.41 -0.75 4.34 4.09 1x0oA16 ARG 28 HB2 0.11 -0.09 0.03 -0.04 1.90 1.90 1x0oA16 ARG 28 HB3 0.07 0.24 0.07 -0.04 1.80 2.14 1x0oA16 ARG 28 HG2 0.04 0.04 0.12 -0.04 1.67 1.83 1x0oA16 ARG 28 HG3 0.06 -0.15 0.08 -0.04 1.67 1.61 1x0oA16 ARG 28 HD2 0.07 -0.10 0.15 -0.04 3.22 3.30 1x0oA16 ARG 28 HD3 0.05 0.10 0.14 -0.04 3.22 3.47 1x0oA16 CYS 29 H -0.31 0.41 -0.60 -0.55 8.50 7.45 1x0oA16 CYS 29 HA -1.43 -0.00 0.30 -0.75 4.58 2.70 1x0oA16 CYS 29 HB2 -0.99 -0.00 -0.04 -0.04 2.97 1.89 1x0oA16 CYS 29 HB3 -0.45 0.01 -0.16 -0.04 2.97 2.33 1x0oA16 VAL 30 H -0.19 0.35 -0.31 -0.55 8.24 7.54 1x0oA16 VAL 30 HA -0.17 0.10 -0.35 -0.75 4.13 2.96 1x0oA16 VAL 30 HB -0.09 -0.14 -0.07 -0.04 2.12 1.78 1x0oA16 VAL 30 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.71 1x0oA16 VAL 30 HG23 -0.06 0.06 -0.14 -0.04 0.95 0.76 1x0oA16 ALA 31 H -0.10 0.18 -0.42 -0.55 8.40 7.52 1x0oA16 ALA 31 HA -0.06 0.07 0.54 -0.75 4.34 4.13 1x0oA16 ALA 31 HB3 -0.03 0.03 0.00 -0.04 1.41 1.38 1x0oA16 THR 32 H -0.04 0.47 -0.04 -0.55 8.28 8.12 1x0oA16 THR 32 HA -0.01 0.03 0.42 -0.75 4.39 4.08 1x0oA16 THR 32 HB 0.15 -0.03 -0.01 -0.04 4.32 4.39 1x0oA16 THR 32 HG23 0.03 0.04 -0.17 -0.04 1.22 1.08 1x0oA16 VAL 33 H -0.19 0.65 -0.16 -0.55 8.24 7.99 1x0oA16 VAL 33 HA -0.12 0.21 0.85 -0.75 4.13 4.31 1x0oA16 VAL 33 HB -0.03 0.00 0.03 -0.04 2.12 2.08 1x0oA16 VAL 33 HG13 -0.76 -0.00 -0.32 -0.04 0.97 -0.16 1x0oA16 VAL 33 HG23 -0.21 -0.03 -0.10 -0.04 0.95 0.56 1x0oA16 GLY 34 H -0.18 0.32 -0.34 -0.55 8.43 7.68 1x0oA16 GLY 34 HA2 -0.18 0.21 0.43 -0.51 4.01 3.96 1x0oA16 GLY 34 HA3 -0.34 -0.19 0.42 -0.51 4.01 3.40 1x0oA16 TYR 35 H -0.37 0.30 -0.89 -0.55 8.29 6.78 1x0oA16 TYR 35 HA -0.16 0.03 0.29 -0.75 4.56 3.96 1x0oA16 TYR 35 HB2 -0.26 -0.04 -0.16 -0.04 3.06 2.56 1x0oA16 TYR 35 HB3 -0.22 0.02 -0.21 -0.04 2.98 2.54 1x0oA16 TYR 35 HD2 -0.12 -0.07 -0.07 -0.04 7.15 6.85 1x0oA16 TYR 35 HE2 -0.22 0.13 -0.01 -0.04 6.85 6.71 1x0oA16 GLN 36 H 0.01 0.14 0.12 -0.55 8.47 8.19 1x0oA16 GLN 36 HA -0.08 0.15 0.50 -0.75 4.36 4.17 1x0oA16 GLN 36 HB2 -0.02 -0.20 0.06 -0.04 2.15 1.95 1x0oA16 GLN 36 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 1x0oA16 GLN 36 HG2 -0.02 0.05 0.10 -0.04 2.40 2.49 1x0oA16 GLN 36 HG3 -0.01 0.07 0.03 -0.04 2.39 2.44 1x0oA16 GLN 36 HE21 -0.05 0.12 -0.05 -0.04 6.97 6.96 1x0oA16 GLN 36 HE22 -0.05 -0.25 -0.25 -0.04 7.69 7.10 1x0oA16 PRO 37 HA -0.21 0.08 0.22 -0.51 4.44 4.02 1x0oA16 PRO 37 HB2 -0.09 0.06 0.00 -0.04 2.28 2.21 1x0oA16 PRO 37 HB3 -0.26 0.28 -0.15 -0.04 2.02 1.85 1x0oA16 PRO 37 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 1x0oA16 PRO 37 HG3 -0.02 -0.00 0.00 -0.04 2.03 1.97 1x0oA16 PRO 37 HD2 -0.03 0.07 0.22 -0.04 3.68 3.91 1x0oA16 PRO 37 HD3 -0.11 0.16 0.09 -0.04 3.65 3.75 1x0oA16 GLN 38 H -0.03 0.10 -0.21 -0.55 8.47 7.79 1x0oA16 GLN 38 HA -0.00 0.11 0.31 -0.75 4.36 4.02 1x0oA16 GLN 38 HB2 0.00 -0.05 0.03 -0.04 2.15 2.10 1x0oA16 GLN 38 HB3 0.01 0.10 -0.00 -0.04 2.02 2.09 1x0oA16 GLN 38 HG2 0.02 0.06 0.02 -0.04 2.40 2.46 1x0oA16 GLN 38 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 1x0oA16 GLN 38 HE21 0.05 0.06 0.02 -0.04 6.97 7.06 1x0oA16 GLN 38 HE22 0.08 -0.02 0.04 -0.04 7.69 7.76 1x0oA16 GLU 39 H -0.02 -0.08 -0.39 -0.55 8.60 7.56 1x0oA16 GLU 39 HA 0.01 0.08 0.25 -0.75 4.29 3.87 1x0oA16 GLU 39 HB2 0.01 -0.07 0.14 -0.04 2.09 2.14 1x0oA16 GLU 39 HB3 0.04 0.07 -0.06 -0.04 1.99 2.00 1x0oA16 GLU 39 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1x0oA16 GLU 39 HG3 0.04 -0.04 0.08 -0.04 2.34 2.38 1x0oA16 LEU 40 H -0.08 0.35 -0.53 -0.55 8.37 7.56 1x0oA16 LEU 40 HA -0.08 0.10 0.43 -0.75 4.35 4.04 1x0oA16 LEU 40 HB2 -0.24 -0.00 -0.16 -0.04 1.64 1.19 1x0oA16 LEU 40 HB3 -0.26 0.02 -0.10 -0.04 1.64 1.26 1x0oA16 LEU 40 HG -0.99 -0.03 -0.09 -0.04 1.64 0.49 1x0oA16 LEU 40 HD13 -0.13 0.00 -0.13 -0.04 0.93 0.64 1x0oA16 LEU 40 HD23 -0.77 -0.03 -0.15 -0.04 0.89 -0.09 1x0oA16 LEU 41 H -0.01 0.27 -0.20 -0.55 8.37 7.89 1x0oA16 LEU 41 HA 0.14 0.11 0.40 -0.75 4.35 4.25 1x0oA16 LEU 41 HB2 0.04 0.12 0.19 -0.04 1.64 1.94 1x0oA16 LEU 41 HB3 0.06 -0.01 0.02 -0.04 1.64 1.68 1x0oA16 LEU 41 HG -0.01 0.40 -0.03 -0.04 1.64 1.96 1x0oA16 LEU 41 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.83 1x0oA16 LEU 41 HD23 0.06 -0.06 -0.37 -0.04 0.89 0.48 1x0oA16 GLY 42 H 0.16 0.47 0.34 -0.55 8.43 8.85 1x0oA16 GLY 42 HA2 0.07 -0.08 0.31 -0.51 4.01 3.80 1x0oA16 GLY 42 HA3 0.06 0.16 0.66 -0.51 4.01 4.38 1x0oA16 LYS 43 H 0.16 0.53 -0.21 -0.55 8.42 8.35 1x0oA16 LYS 43 HA -0.00 0.10 0.82 -0.75 4.32 4.49 1x0oA16 LYS 43 HB2 0.24 0.08 0.04 -0.04 1.87 2.19 1x0oA16 LYS 43 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.66 1x0oA16 LYS 43 HG2 0.09 0.02 -0.35 -0.04 1.46 1.18 1x0oA16 LYS 43 HG3 0.20 0.19 -0.01 -0.04 1.46 1.79 1x0oA16 LYS 43 HD2 0.09 -0.03 -0.03 -0.04 1.69 1.68 1x0oA16 LYS 43 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.54 1x0oA16 LYS 43 HE2 0.05 -0.06 -0.04 -0.04 2.99 2.89 1x0oA16 LYS 43 HE3 0.05 0.01 -0.12 -0.04 2.99 2.88 1x0oA16 ASN 44 H -0.12 0.14 0.12 -0.55 8.53 8.12 1x0oA16 ASN 44 HA 0.08 0.32 0.46 -0.75 4.76 4.87 1x0oA16 ASN 44 HB2 -0.17 -0.14 0.10 -0.04 2.88 2.63 1x0oA16 ASN 44 HB3 -0.07 0.01 0.12 -0.04 2.79 2.81 1x0oA16 ASN 44 HD21 -0.05 0.44 -0.03 -0.04 7.03 7.35 1x0oA16 ASN 44 HD22 -0.05 -0.03 -0.09 -0.04 7.74 7.53 1x0oA16 ILE 45 H 0.24 0.43 0.25 -0.55 8.25 8.62 1x0oA16 ILE 45 HA 0.40 0.16 0.44 -0.75 4.18 4.42 1x0oA16 ILE 45 HB 0.76 0.07 0.06 -0.04 1.89 2.74 1x0oA16 ILE 45 HG12 0.10 -0.02 -0.23 -0.04 1.49 1.30 1x0oA16 ILE 45 HG13 0.59 0.04 -0.04 -0.04 1.21 1.75 1x0oA16 ILE 45 HG23 0.31 0.00 -0.04 -0.04 0.93 1.17 1x0oA16 ILE 45 HD13 0.67 -0.00 -0.12 -0.04 0.88 1.38 1x0oA16 VAL 46 H -0.08 0.11 -0.24 -0.55 8.24 7.49 1x0oA16 VAL 46 HA -0.27 0.10 0.41 -0.75 4.13 3.61 1x0oA16 VAL 46 HB -0.27 0.01 0.03 -0.04 2.12 1.86 1x0oA16 VAL 46 HG13 -0.16 0.01 -0.08 -0.04 0.97 0.69 1x0oA16 VAL 46 HG23 -0.25 0.01 0.04 -0.04 0.95 0.71 1x0oA16 GLU 47 H -0.28 0.13 -0.49 -0.55 8.60 7.42 1x0oA16 GLU 47 HA -0.31 0.08 0.43 -0.75 4.29 3.73 1x0oA16 GLU 47 HB2 -0.77 0.26 0.12 -0.04 2.09 1.65 1x0oA16 GLU 47 HB3 -0.74 0.04 0.06 -0.04 1.99 1.31 1x0oA16 GLU 47 HG2 -0.24 -0.10 0.04 -0.04 2.34 2.00 1x0oA16 GLU 47 HG3 -0.27 -0.04 0.09 -0.04 2.34 2.09 1x0oA16 PHE 48 H -0.32 0.16 -0.71 -0.55 8.34 6.91 1x0oA16 PHE 48 HA -0.17 0.22 0.83 -0.75 4.62 4.74 1x0oA16 PHE 48 HB2 -0.36 -0.04 0.06 -0.04 3.15 2.77 1x0oA16 PHE 48 HB3 -0.01 0.24 0.21 -0.04 3.06 3.46 1x0oA16 PHE 48 HD2 -0.13 0.02 -0.08 -0.04 7.28 7.04 1x0oA16 PHE 48 HE2 -0.19 -0.00 -0.09 -0.04 7.38 7.06 1x0oA16 PHE 48 HZ -0.20 0.02 -0.06 -0.04 7.32 7.03 1x0oA16 CYS 49 H -0.26 0.33 -0.46 -0.55 8.50 7.56 1x0oA16 CYS 49 HA -0.14 0.12 0.99 -0.75 4.58 4.79 1x0oA16 CYS 49 HB2 -0.26 0.10 -0.02 -0.04 2.97 2.75 1x0oA16 CYS 49 HB3 -0.26 0.08 0.05 -0.04 2.97 2.80 1x0oA16 HIS 50 H -0.16 0.66 0.23 -0.55 8.41 8.59 1x0oA16 HIS 50 HA -1.27 0.15 0.59 -0.75 4.63 3.35 1x0oA16 HIS 50 HB2 -0.07 0.10 0.15 -0.04 3.26 3.40 1x0oA16 HIS 50 HB3 -0.10 -0.09 0.27 -0.04 3.20 3.24 1x0oA16 HIS 50 HD2 0.00 -0.03 -0.10 -0.04 6.97 6.80 1x0oA16 HIS 50 HE1 0.22 0.07 0.01 -0.04 7.75 8.01 1x0oA16 PRO 51 HA -0.27 0.14 0.31 -0.51 4.44 4.11 1x0oA16 PRO 51 HB2 -0.20 -0.01 0.07 -0.04 2.28 2.10 1x0oA16 PRO 51 HB3 -0.15 0.06 0.13 -0.04 2.02 2.01 1x0oA16 PRO 51 HG2 -0.03 0.04 0.11 -0.04 2.03 2.12 1x0oA16 PRO 51 HG3 -0.23 0.14 0.15 -0.04 2.03 2.05 1x0oA16 PRO 51 HD2 -0.50 0.05 0.23 -0.04 3.68 3.42 1x0oA16 PRO 51 HD3 -1.04 0.30 0.33 -0.04 3.65 3.21 1x0oA16 GLU 52 H -0.93 0.16 -0.34 -0.55 8.60 6.95 1x0oA16 GLU 52 HA -0.13 0.15 0.58 -0.75 4.29 4.14 1x0oA16 GLU 52 HB2 -0.07 0.01 0.03 -0.04 2.09 2.02 1x0oA16 GLU 52 HB3 0.04 0.03 0.14 -0.04 1.99 2.17 1x0oA16 GLU 52 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 1x0oA16 GLU 52 HG3 -0.21 -0.06 -0.00 -0.04 2.34 2.03 1x0oA16 ASP 53 H -0.19 0.74 -0.24 -0.55 8.40 8.16 1x0oA16 ASP 53 HA 0.05 0.17 0.91 -0.75 4.63 5.00 1x0oA16 ASP 53 HB2 0.16 0.18 0.12 -0.04 2.71 3.12 1x0oA16 ASP 53 HB3 0.15 -0.04 0.16 -0.04 2.70 2.93 1x0oA16 GLN 54 H -0.16 0.28 -0.26 -0.55 8.47 7.78 1x0oA16 GLN 54 HA -0.26 0.07 0.42 -0.75 4.36 3.84 1x0oA16 GLN 54 HB2 -0.18 0.24 0.17 -0.04 2.15 2.35 1x0oA16 GLN 54 HB3 -0.19 -0.02 0.02 -0.04 2.02 1.80 1x0oA16 GLN 54 HG2 -0.25 0.03 0.04 -0.04 2.40 2.18 1x0oA16 GLN 54 HG3 -0.25 0.00 -0.41 -0.04 2.39 1.69 1x0oA16 GLN 54 HE21 -0.32 0.62 -0.05 -0.04 6.97 7.18 1x0oA16 GLN 54 HE22 -0.22 -0.07 0.05 -0.04 7.69 7.41 1x0oA16 GLN 55 H -0.11 0.22 -0.20 -0.55 8.47 7.82 1x0oA16 GLN 55 HA -0.11 0.11 0.60 -0.75 4.36 4.21 1x0oA16 GLN 55 HB2 -0.05 0.05 0.03 -0.04 2.15 2.13 1x0oA16 GLN 55 HB3 -0.05 0.03 -0.04 -0.04 2.02 1.92 1x0oA16 GLN 55 HG2 -0.07 0.02 0.01 -0.04 2.40 2.32 1x0oA16 GLN 55 HG3 -0.05 0.04 0.01 -0.04 2.39 2.36 1x0oA16 GLN 55 HE21 -0.04 0.02 0.01 -0.04 6.97 6.91 1x0oA16 GLN 55 HE22 -0.05 0.01 0.00 -0.04 7.69 7.62 1x0oA16 LEU 56 H -0.07 0.04 -0.49 -0.55 8.37 7.30 1x0oA16 LEU 56 HA -0.02 0.06 0.40 -0.75 4.35 4.04 1x0oA16 LEU 56 HB2 0.02 -0.04 0.20 -0.04 1.64 1.78 1x0oA16 LEU 56 HB3 -0.01 0.11 0.09 -0.04 1.64 1.78 1x0oA16 LEU 56 HG 0.07 -0.01 0.08 -0.04 1.64 1.74 1x0oA16 LEU 56 HD13 0.17 0.02 0.10 -0.04 0.93 1.18 1x0oA16 LEU 56 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.90 1x0oA16 LEU 57 H -0.24 0.68 -0.11 -0.55 8.37 8.14 1x0oA16 LEU 57 HA -0.38 0.03 0.36 -0.75 4.35 3.61 1x0oA16 LEU 57 HB2 -0.53 0.09 0.10 -0.04 1.64 1.26 1x0oA16 LEU 57 HB3 -1.09 -0.03 -0.12 -0.04 1.64 0.36 1x0oA16 LEU 57 HG -0.77 0.08 -0.06 -0.04 1.64 0.85 1x0oA16 LEU 57 HD13 -0.86 -0.02 -0.20 -0.04 0.93 -0.18 1x0oA16 LEU 57 HD23 -0.82 -0.01 -0.12 -0.04 0.89 -0.10 1x0oA16 ARG 58 H -0.29 0.48 -0.28 -0.55 8.46 7.82 1x0oA16 ARG 58 HA -0.25 0.01 0.30 -0.75 4.34 3.65 1x0oA16 ARG 58 HB2 -0.17 0.16 0.20 -0.04 1.90 2.04 1x0oA16 ARG 58 HB3 -0.12 0.05 0.21 -0.04 1.80 1.91 1x0oA16 ARG 58 HG2 -0.07 -0.01 -0.15 -0.04 1.67 1.40 1x0oA16 ARG 58 HG3 -0.10 -0.02 0.02 -0.04 1.67 1.53 1x0oA16 ARG 58 HD2 -0.09 -0.00 -0.01 -0.04 3.22 3.08 1x0oA16 ARG 58 HD3 -0.07 -0.01 0.00 -0.04 3.22 3.10 1x0oA16 ASP 59 H -0.09 0.73 -0.14 -0.55 8.40 8.35 1x0oA16 ASP 59 HA -0.01 0.01 0.34 -0.75 4.63 4.21 1x0oA16 ASP 59 HB2 -0.02 0.01 0.12 -0.04 2.71 2.78 1x0oA16 ASP 59 HB3 -0.01 0.10 0.17 -0.04 2.70 2.91 1x0oA16 SER 60 H -0.01 0.56 -0.20 -0.55 8.46 8.26 1x0oA16 SER 60 HA 0.07 -0.00 0.27 -0.75 4.49 4.07 1x0oA16 SER 60 HB2 0.12 0.07 0.09 -0.04 3.95 4.18 1x0oA16 SER 60 HB3 0.14 -0.05 -0.00 -0.04 3.93 3.97 1x0oA16 PHE 61 H 0.19 0.68 -0.23 -0.55 8.34 8.42 1x0oA16 PHE 61 HA -0.02 -0.02 0.53 -0.75 4.62 4.36 1x0oA16 PHE 61 HB2 -0.06 0.20 0.11 -0.04 3.15 3.35 1x0oA16 PHE 61 HB3 -0.07 -0.02 -0.01 -0.04 3.06 2.93 1x0oA16 PHE 61 HD2 -0.07 0.03 -0.13 -0.04 7.28 7.08 1x0oA16 PHE 61 HE2 -0.00 -0.05 -0.11 -0.04 7.38 7.17 1x0oA16 PHE 61 HZ 0.09 -0.04 -0.13 -0.04 7.32 7.20 1x0oA16 GLN 62 H 0.10 0.46 -0.24 -0.55 8.47 8.24 1x0oA16 GLN 62 HA 0.03 0.01 0.45 -0.75 4.36 4.09 1x0oA16 GLN 62 HB2 0.02 0.18 0.17 -0.04 2.15 2.48 1x0oA16 GLN 62 HB3 0.01 -0.06 0.05 -0.04 2.02 1.97 1x0oA16 GLN 62 HG2 0.01 -0.08 0.04 -0.04 2.40 2.33 1x0oA16 GLN 62 HG3 0.01 0.39 0.22 -0.04 2.39 2.97 1x0oA16 GLN 62 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 1x0oA16 GLN 62 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.58 1x0oA16 GLN 63 H 0.05 0.41 -0.17 -0.55 8.47 8.22 1x0oA16 GLN 63 HA 0.01 0.04 0.36 -0.75 4.36 4.01 1x0oA16 GLN 63 HB2 0.05 0.14 0.18 -0.04 2.15 2.48 1x0oA16 GLN 63 HB3 0.03 -0.02 -0.03 -0.04 2.02 1.95 1x0oA16 GLN 63 HG2 0.03 -0.01 -0.00 -0.04 2.40 2.37 1x0oA16 GLN 63 HG3 0.02 -0.01 0.02 -0.04 2.39 2.37 1x0oA16 GLN 63 HE21 0.03 -0.07 -0.18 -0.04 6.97 6.71 1x0oA16 GLN 63 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.60 1x0oA16 VAL 64 H 0.02 0.45 -0.21 -0.55 8.24 7.96 1x0oA16 VAL 64 HA -0.03 0.07 0.42 -0.75 4.13 3.83 1x0oA16 VAL 64 HB -0.02 0.05 0.12 -0.04 2.12 2.23 1x0oA16 VAL 64 HG13 -0.13 0.02 -0.06 -0.04 0.97 0.76 1x0oA16 VAL 64 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.68 1x0oA16 VAL 65 H -0.03 0.47 -0.30 -0.55 8.24 7.82 1x0oA16 VAL 65 HA -0.09 -0.02 0.55 -0.75 4.13 3.82 1x0oA16 VAL 65 HB -0.03 0.16 0.11 -0.04 2.12 2.32 1x0oA16 VAL 65 HG13 -0.05 -0.02 0.00 -0.04 0.97 0.86 1x0oA16 VAL 65 HG23 -0.06 0.05 0.02 -0.04 0.95 0.92 1x0oA16 LYS 66 H -0.03 0.29 -0.36 -0.55 8.42 7.77 1x0oA16 LYS 66 HA -0.03 0.11 0.73 -0.75 4.32 4.38 1x0oA16 LYS 66 HB2 -0.01 0.05 0.12 -0.04 1.87 1.98 1x0oA16 LYS 66 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.73 1x0oA16 LYS 66 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.33 1x0oA16 LYS 66 HG3 -0.01 0.22 -0.03 -0.04 1.46 1.60 1x0oA16 LYS 66 HD2 -0.00 -0.03 -0.15 -0.04 1.69 1.46 1x0oA16 LYS 66 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 1x0oA16 LYS 66 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.87 1x0oA16 LYS 66 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.86 1x0oA16 LEU 67 H -0.04 0.41 -0.01 -0.55 8.37 8.18 1x0oA16 LEU 67 HA -0.03 0.09 0.68 -0.75 4.35 4.33 1x0oA16 LEU 67 HB2 -0.04 -0.02 0.14 -0.04 1.64 1.67 1x0oA16 LEU 67 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.45 1x0oA16 LEU 67 HG -0.01 0.21 -0.05 -0.04 1.64 1.75 1x0oA16 LEU 67 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.73 1x0oA16 LEU 67 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1x0oA16 LYS 68 H -0.09 0.49 -0.06 -0.55 8.42 8.20 1x0oA16 LYS 68 HA -0.17 -0.06 0.41 -0.75 4.32 3.75 1x0oA16 LYS 68 HB2 -0.08 0.18 -0.26 -0.04 1.87 1.67 1x0oA16 LYS 68 HB3 -0.12 -0.05 -0.01 -0.04 1.79 1.58 1x0oA16 LYS 68 HG2 -0.10 -0.09 -0.01 -0.04 1.46 1.22 1x0oA16 LYS 68 HG3 -0.07 0.07 -0.44 -0.04 1.46 0.98 1x0oA16 LYS 68 HD2 -0.06 0.01 -0.07 -0.04 1.69 1.53 1x0oA16 LYS 68 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.51 1x0oA16 LYS 68 HE2 -0.06 -0.11 0.05 -0.04 2.99 2.82 1x0oA16 LYS 68 HE3 -0.05 0.20 0.10 -0.04 2.99 3.20 1x0oA16 GLY 69 H -0.35 0.06 0.24 -0.55 8.43 7.83 1x0oA16 GLY 69 HA2 -0.56 0.02 0.41 -0.51 4.01 3.37 1x0oA16 GLY 69 HA3 -0.17 0.18 0.64 -0.51 4.01 4.15 1x0oA16 GLN 70 H -0.12 0.06 -0.37 -0.55 8.47 7.49 1x0oA16 GLN 70 HA 0.05 0.17 0.91 -0.75 4.36 4.73 1x0oA16 GLN 70 HB2 -0.02 -0.06 -0.11 -0.04 2.15 1.92 1x0oA16 GLN 70 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 1x0oA16 GLN 70 HG2 -0.04 0.18 -0.39 -0.04 2.40 2.11 1x0oA16 GLN 70 HG3 -0.02 0.01 -0.08 -0.04 2.39 2.27 1x0oA16 GLN 70 HE21 -0.00 0.06 -0.56 -0.04 6.97 6.43 1x0oA16 GLN 70 HE22 0.01 -0.07 -0.02 -0.04 7.69 7.57 1x0oA16 VAL 71 H 0.08 0.13 0.13 -0.55 8.24 8.03 1x0oA16 VAL 71 HA 0.12 0.41 0.68 -0.75 4.13 4.59 1x0oA16 VAL 71 HB 0.12 -0.00 0.03 -0.04 2.12 2.23 1x0oA16 VAL 71 HG13 0.06 -0.01 0.08 -0.04 0.97 1.06 1x0oA16 VAL 71 HG23 0.08 -0.02 -0.23 -0.04 0.95 0.74 1x0oA16 LEU 72 H 0.06 0.74 0.41 -0.55 8.37 9.04 1x0oA16 LEU 72 HA 0.05 0.16 0.94 -0.75 4.35 4.74 1x0oA16 LEU 72 HB2 0.02 0.06 0.01 -0.04 1.64 1.69 1x0oA16 LEU 72 HB3 0.05 -0.07 0.19 -0.04 1.64 1.77 1x0oA16 LEU 72 HG 0.05 -0.02 -0.04 -0.04 1.64 1.59 1x0oA16 LEU 72 HD13 0.09 -0.00 -0.21 -0.04 0.93 0.77 1x0oA16 LEU 72 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 1x0oA16 SER 73 H 0.07 0.21 0.12 -0.55 8.46 8.31 1x0oA16 SER 73 HA 0.11 0.22 0.80 -0.75 4.49 4.87 1x0oA16 SER 73 HB2 0.07 0.00 0.12 -0.04 3.95 4.10 1x0oA16 SER 73 HB3 0.09 0.01 -0.09 -0.04 3.93 3.90 1x0oA16 VAL 74 H 0.19 0.77 0.36 -0.55 8.24 9.01 1x0oA16 VAL 74 HA 0.17 0.14 0.97 -0.75 4.13 4.67 1x0oA16 VAL 74 HB 0.18 0.03 -0.10 -0.04 2.12 2.18 1x0oA16 VAL 74 HG13 0.33 0.02 0.06 -0.04 0.97 1.35 1x0oA16 VAL 74 HG23 0.14 -0.01 -0.22 -0.04 0.95 0.81 1x0oA16 MET 75 H 0.24 0.22 0.16 -0.55 8.47 8.53 1x0oA16 MET 75 HA 0.33 0.25 1.13 -0.75 4.52 5.48 1x0oA16 MET 75 HB2 0.17 -0.01 -0.09 -0.04 2.15 2.18 1x0oA16 MET 75 HB3 0.23 -0.00 0.10 -0.04 2.03 2.32 1x0oA16 MET 75 HG2 0.46 0.04 -0.18 -0.04 2.63 2.90 1x0oA16 MET 75 HG3 0.21 -0.00 -0.16 -0.04 2.56 2.57 1x0oA16 MET 75 HE3 -0.08 -0.01 -0.10 -0.04 2.10 1.87 1x0oA16 PHE 76 H 0.16 0.74 0.41 -0.55 8.34 9.10 1x0oA16 PHE 76 HA 0.13 0.12 0.76 -0.75 4.62 4.87 1x0oA16 PHE 76 HB2 0.02 -0.10 0.09 -0.04 3.15 3.12 1x0oA16 PHE 76 HB3 0.09 0.04 -0.32 -0.04 3.06 2.83 1x0oA16 PHE 76 HD2 0.07 -0.01 -0.26 -0.04 7.28 7.03 1x0oA16 PHE 76 HE2 0.06 0.01 -0.12 -0.04 7.38 7.29 1x0oA16 PHE 76 HZ 0.53 -0.01 -0.16 -0.04 7.32 7.65 1x0oA16 ARG 77 H 0.03 0.10 0.14 -0.55 8.46 8.17 1x0oA16 ARG 77 HA -0.41 0.49 0.92 -0.75 4.34 4.58 1x0oA16 ARG 77 HB2 -0.18 -0.15 0.17 -0.04 1.90 1.70 1x0oA16 ARG 77 HB3 -0.24 0.25 -0.17 -0.04 1.80 1.60 1x0oA16 ARG 77 HG2 -1.75 0.03 -0.19 -0.04 1.67 -0.29 1x0oA16 ARG 77 HG3 -0.86 -0.09 -0.03 -0.04 1.67 0.65 1x0oA16 ARG 77 HD2 -0.75 -0.06 0.03 -0.04 3.22 2.40 1x0oA16 ARG 77 HD3 -0.60 0.10 0.03 -0.04 3.22 2.71 1x0oA16 PHE 78 H -0.11 0.62 0.25 -0.55 8.34 8.55 1x0oA16 PHE 78 HA 0.14 0.11 0.61 -0.75 4.62 4.73 1x0oA16 PHE 78 HB2 -0.36 -0.03 0.01 -0.04 3.15 2.72 1x0oA16 PHE 78 HB3 -0.04 -0.03 0.03 -0.04 3.06 2.98 1x0oA16 PHE 78 HD2 0.26 -0.05 -0.40 -0.04 7.28 7.05 1x0oA16 PHE 78 HE2 0.45 -0.01 -0.11 -0.04 7.38 7.66 1x0oA16 PHE 78 HZ 0.27 -0.04 -0.10 -0.04 7.32 7.40 1x0oA16 ARG 79 H -0.17 0.83 0.28 -0.55 8.46 8.84 1x0oA16 ARG 79 HA 0.34 0.11 0.42 -0.75 4.34 4.45 1x0oA16 ARG 79 HB2 -0.77 -0.09 -0.27 -0.04 1.90 0.74 1x0oA16 ARG 79 HB3 -0.05 0.02 -0.03 -0.04 1.80 1.70 1x0oA16 ARG 79 HG2 0.28 0.07 -0.11 -0.04 1.67 1.86 1x0oA16 ARG 79 HG3 0.48 -0.12 -0.23 -0.04 1.67 1.77 1x0oA16 ARG 79 HD2 0.44 -0.02 -0.06 -0.04 3.22 3.54 1x0oA16 ARG 79 HD3 -0.12 -0.04 -0.15 -0.04 3.22 2.87 1x0oA16 SER 80 H 0.26 0.78 0.38 -0.55 8.46 9.33 1x0oA16 SER 80 HA -0.03 0.25 0.50 -0.75 4.49 4.47 1x0oA16 SER 80 HB2 0.03 0.13 0.16 -0.04 3.95 4.23 1x0oA16 SER 80 HB3 0.02 -0.17 0.13 -0.04 3.93 3.87 1x0oA16 LYS 81 H -0.55 0.35 0.11 -0.55 8.42 7.77 1x0oA16 LYS 81 HA -0.62 0.13 0.32 -0.75 4.32 3.40 1x0oA16 LYS 81 HB2 -0.66 -0.06 -0.10 -0.04 1.87 1.01 1x0oA16 LYS 81 HB3 -0.28 -0.00 0.01 -0.04 1.79 1.48 1x0oA16 LYS 81 HG2 -0.14 0.05 -0.05 -0.04 1.46 1.28 1x0oA16 LYS 81 HG3 -0.12 0.01 0.01 -0.04 1.46 1.32 1x0oA16 LYS 81 HD2 -0.07 0.04 0.07 -0.04 1.69 1.70 1x0oA16 LYS 81 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.54 1x0oA16 LYS 81 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1x0oA16 LYS 81 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1x0oA16 ASN 82 H -0.12 -0.03 -0.71 -0.55 8.53 7.13 1x0oA16 ASN 82 HA -0.03 0.20 0.54 -0.75 4.76 4.72 1x0oA16 ASN 82 HB2 -0.02 -0.07 -0.07 -0.04 2.88 2.67 1x0oA16 ASN 82 HB3 -0.03 0.05 0.07 -0.04 2.79 2.83 1x0oA16 ASN 82 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.89 1x0oA16 ASN 82 HD22 -0.06 0.05 -0.04 -0.04 7.74 7.64 1x0oA16 GLN 83 H 0.04 0.53 -0.48 -0.55 8.47 8.01 1x0oA16 GLN 83 HA 0.32 0.12 0.16 -0.75 4.36 4.21 1x0oA16 GLN 83 HB2 0.08 0.24 0.02 -0.04 2.15 2.44 1x0oA16 GLN 83 HB3 0.19 -0.07 0.20 -0.04 2.02 2.30 1x0oA16 GLN 83 HG2 0.14 -0.04 -0.05 -0.04 2.40 2.41 1x0oA16 GLN 83 HG3 0.24 0.02 -0.03 -0.04 2.39 2.58 1x0oA16 GLN 83 HE21 0.16 0.07 -0.11 -0.04 6.97 7.05 1x0oA16 GLN 83 HE22 0.05 0.21 -0.11 -0.04 7.69 7.80 1x0oA16 GLU 84 H 0.13 -0.01 -0.23 -0.55 8.60 7.94 1x0oA16 GLU 84 HA -0.05 0.19 0.78 -0.75 4.29 4.45 1x0oA16 GLU 84 HB2 0.05 -0.07 0.05 -0.04 2.09 2.07 1x0oA16 GLU 84 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.89 1x0oA16 GLU 84 HG2 -0.04 0.06 -0.11 -0.04 2.34 2.21 1x0oA16 GLU 84 HG3 -0.00 0.05 -0.34 -0.04 2.34 2.00 1x0oA16 TRP 85 H 0.03 0.17 0.00 -0.55 7.97 7.62 1x0oA16 TRP 85 HA 0.01 0.45 0.40 -0.75 4.62 4.73 1x0oA16 TRP 85 HB2 -0.12 -0.04 0.13 -0.04 3.23 3.17 1x0oA16 TRP 85 HB3 -0.07 -0.01 -0.15 -0.04 3.23 2.96 1x0oA16 TRP 85 HD1 0.04 -0.15 -1.12 -0.04 7.22 5.94 1x0oA16 TRP 85 HE1 0.06 0.05 -0.17 -0.04 10.20 10.10 1x0oA16 TRP 85 HE3 0.26 -0.06 0.03 -0.04 7.59 7.78 1x0oA16 TRP 85 HZ2 0.04 0.04 -0.01 -0.04 7.44 7.47 1x0oA16 TRP 85 HZ3 0.24 -0.06 0.05 -0.04 7.13 7.32 1x0oA16 TRP 85 HH2 0.03 -0.00 0.04 -0.04 7.19 7.22 1x0oA16 LEU 86 H 0.12 0.56 0.18 -0.55 8.37 8.69 1x0oA16 LEU 86 HA -0.06 -0.06 0.54 -0.75 4.35 4.02 1x0oA16 LEU 86 HB2 0.06 0.17 0.16 -0.04 1.64 1.98 1x0oA16 LEU 86 HB3 0.04 -0.08 0.09 -0.04 1.64 1.65 1x0oA16 LEU 86 HG 0.09 0.11 0.13 -0.04 1.64 1.93 1x0oA16 LEU 86 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.74 1x0oA16 LEU 86 HD23 0.01 0.03 0.03 -0.04 0.89 0.93 1x0oA16 TRP 87 H 0.18 0.28 0.19 -0.55 7.97 8.08 1x0oA16 TRP 87 HA -0.04 0.18 0.62 -0.75 4.62 4.63 1x0oA16 TRP 87 HB2 -0.01 0.07 0.06 -0.04 3.23 3.31 1x0oA16 TRP 87 HB3 -0.01 -0.03 0.01 -0.04 3.23 3.16 1x0oA16 TRP 87 HD1 0.00 0.12 -0.50 -0.04 7.22 6.80 1x0oA16 TRP 87 HE1 0.00 -0.06 -0.01 -0.04 10.20 10.09 1x0oA16 TRP 87 HE3 0.01 0.05 -0.15 -0.04 7.59 7.46 1x0oA16 TRP 87 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.37 1x0oA16 TRP 87 HZ3 0.07 0.06 -0.19 -0.04 7.13 7.02 1x0oA16 TRP 87 HH2 0.04 0.01 -0.05 -0.04 7.19 7.15 1x0oA16 MET 88 H -0.10 0.75 0.56 -0.55 8.47 9.13 1x0oA16 MET 88 HA 0.01 0.16 1.18 -0.75 4.52 5.11 1x0oA16 MET 88 HB2 -0.11 0.05 -0.08 -0.04 2.15 1.97 1x0oA16 MET 88 HB3 -0.17 -0.04 0.02 -0.04 2.03 1.81 1x0oA16 MET 88 HG2 -0.00 -0.03 -0.15 -0.04 2.63 2.41 1x0oA16 MET 88 HG3 -0.42 -0.06 -0.40 -0.04 2.56 1.64 1x0oA16 MET 88 HE3 -0.27 0.01 -0.40 -0.04 2.10 1.40 1x0oA16 ARG 89 H 0.03 0.62 0.35 -0.55 8.46 8.91 1x0oA16 ARG 89 HA 0.20 0.26 1.20 -0.75 4.34 5.25 1x0oA16 ARG 89 HB2 0.11 -0.04 -0.02 -0.04 1.90 1.90 1x0oA16 ARG 89 HB3 0.07 -0.02 0.14 -0.04 1.80 1.96 1x0oA16 ARG 89 HG2 0.13 0.02 -0.39 -0.04 1.67 1.39 1x0oA16 ARG 89 HG3 0.15 -0.02 -0.36 -0.04 1.67 1.39 1x0oA16 ARG 89 HD2 0.08 -0.01 -0.16 -0.04 3.22 3.08 1x0oA16 ARG 89 HD3 0.07 -0.00 -0.11 -0.04 3.22 3.13 1x0oA16 THR 90 H 0.40 0.67 0.33 -0.55 8.28 9.14 1x0oA16 THR 90 HA 0.15 0.22 0.94 -0.75 4.39 4.94 1x0oA16 THR 90 HB 0.46 0.00 0.13 -0.04 4.32 4.88 1x0oA16 THR 90 HG23 0.23 -0.02 -0.26 -0.04 1.22 1.13 1x0oA16 SER 91 H 0.07 0.82 0.36 -0.55 8.46 9.16 1x0oA16 SER 91 HA 0.10 0.13 0.81 -0.75 4.49 4.77 1x0oA16 SER 91 HB2 0.05 -0.14 0.25 -0.04 3.95 4.07 1x0oA16 SER 91 HB3 0.06 0.01 -0.02 -0.04 3.93 3.94 1x0oA16 SER 92 H 0.08 0.72 0.26 -0.55 8.46 8.98 1x0oA16 SER 92 HA 0.03 0.08 0.65 -0.75 4.49 4.50 1x0oA16 SER 92 HB2 -0.01 -0.07 0.25 -0.04 3.95 4.08 1x0oA16 SER 92 HB3 -0.16 -0.03 0.01 -0.04 3.93 3.71 1x0oA16 PHE 93 H 0.18 0.47 0.30 -0.55 8.34 8.74 1x0oA16 PHE 93 HA 0.00 0.24 0.74 -0.75 4.62 4.85 1x0oA16 PHE 93 HB2 0.04 0.01 -0.07 -0.04 3.15 3.09 1x0oA16 PHE 93 HB3 0.08 0.13 0.20 -0.04 3.06 3.43 1x0oA16 PHE 93 HD2 0.09 -0.05 -0.21 -0.04 7.28 7.07 1x0oA16 PHE 93 HE2 0.09 0.04 -0.08 -0.04 7.38 7.38 1x0oA16 PHE 93 HZ -0.25 0.03 -0.02 -0.04 7.32 7.05 1x0oA16 THR 94 H -0.61 0.18 0.08 -0.55 8.28 7.39 1x0oA16 THR 94 HA -0.20 0.18 1.10 -0.75 4.39 4.72 1x0oA16 THR 94 HB -0.23 0.05 -0.02 -0.04 4.32 4.08 1x0oA16 THR 94 HG23 -0.14 -0.00 -0.23 -0.04 1.22 0.80 1x0oA16 PHE 95 H -0.05 0.63 0.29 -0.55 8.34 8.67 1x0oA16 PHE 95 HA -0.09 0.09 0.36 -0.75 4.62 4.23 1x0oA16 PHE 95 HB2 0.04 -0.01 -0.00 -0.04 3.15 3.15 1x0oA16 PHE 95 HB3 -0.60 -0.14 0.20 -0.04 3.06 2.48 1x0oA16 PHE 95 HD2 0.06 -0.07 -0.16 -0.04 7.28 7.07 1x0oA16 PHE 95 HE2 0.03 -0.04 -0.06 -0.04 7.38 7.28 1x0oA16 PHE 95 HZ 0.06 -0.01 -0.03 -0.04 7.32 7.30 1x0oA16 GLN 96 H -0.42 0.32 0.30 -0.55 8.47 8.13 1x0oA16 GLN 96 HA -0.14 0.45 0.70 -0.75 4.36 4.61 1x0oA16 GLN 96 HB2 -0.23 -0.01 0.09 -0.04 2.15 1.95 1x0oA16 GLN 96 HB3 -0.16 -0.05 -0.15 -0.04 2.02 1.62 1x0oA16 GLN 96 HG2 -0.13 0.12 -0.32 -0.04 2.40 2.03 1x0oA16 GLN 96 HG3 -0.21 -0.07 -0.17 -0.04 2.39 1.90 1x0oA16 GLN 96 HE21 -0.10 0.06 -0.03 -0.04 6.97 6.85 1x0oA16 GLN 96 HE22 -0.15 -0.09 -0.06 -0.04 7.69 7.35 1x0oA16 ASN 97 H -0.04 0.71 0.23 -0.55 8.53 8.89 1x0oA16 ASN 97 HA 0.09 0.14 0.50 -0.75 4.76 4.73 1x0oA16 ASN 97 HB2 0.09 0.10 0.12 -0.04 2.88 3.16 1x0oA16 ASN 97 HB3 0.04 -0.21 0.19 -0.04 2.79 2.77 1x0oA16 ASN 97 HD21 0.10 0.03 -0.01 -0.04 7.03 7.11 1x0oA16 ASN 97 HD22 0.13 0.05 -0.04 -0.04 7.74 7.83 1x0oA16 PRO 98 HA -0.24 0.14 0.28 -0.51 4.44 4.11 1x0oA16 PRO 98 HB2 -0.78 0.04 0.01 -0.04 2.28 1.51 1x0oA16 PRO 98 HB3 -0.28 0.06 0.15 -0.04 2.02 1.91 1x0oA16 PRO 98 HG2 0.00 0.00 0.05 -0.04 2.03 2.05 1x0oA16 PRO 98 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 1x0oA16 PRO 98 HD2 0.17 0.02 0.24 -0.04 3.68 4.07 1x0oA16 PRO 98 HD3 -0.25 0.28 0.27 -0.04 3.65 3.90 1x0oA16 TYR 99 H 0.07 -0.03 -0.71 -0.55 8.29 7.07 1x0oA16 TYR 99 HA -0.01 0.26 0.89 -0.75 4.56 4.95 1x0oA16 TYR 99 HB2 0.01 -0.03 -0.03 -0.04 3.06 2.97 1x0oA16 TYR 99 HB3 0.00 0.03 0.12 -0.04 2.98 3.10 1x0oA16 TYR 99 HD2 0.02 -0.00 -0.04 -0.04 7.15 7.09 1x0oA16 TYR 99 HE2 0.02 0.00 -0.03 -0.04 6.85 6.81 1x0oA16 SER 100 H 0.02 0.40 -0.01 -0.55 8.46 8.33 1x0oA16 SER 100 HA 0.04 0.25 0.89 -0.75 4.49 4.92 1x0oA16 SER 100 HB2 0.04 -0.10 0.04 -0.04 3.95 3.90 1x0oA16 SER 100 HB3 0.03 0.03 0.09 -0.04 3.93 4.04 1x0oA16 ASP 101 H -0.04 0.55 0.20 -0.55 8.40 8.57 1x0oA16 ASP 101 HA -0.08 0.05 0.24 -0.75 4.63 4.09 1x0oA16 ASP 101 HB2 -0.03 0.21 -0.10 -0.04 2.71 2.75 1x0oA16 ASP 101 HB3 -0.05 -0.00 0.16 -0.04 2.70 2.77 1x0oA16 GLU 102 H -0.02 -0.09 -0.58 -0.55 8.60 7.37 1x0oA16 GLU 102 HA -0.03 0.20 0.64 -0.75 4.29 4.34 1x0oA16 GLU 102 HB2 -0.01 0.04 -0.01 -0.04 2.09 2.06 1x0oA16 GLU 102 HB3 -0.01 0.11 -0.00 -0.04 1.99 2.05 1x0oA16 GLU 102 HG2 0.02 -0.11 -0.01 -0.04 2.34 2.19 1x0oA16 GLU 102 HG3 0.01 -0.08 -0.21 -0.04 2.34 2.02 1x0oA16 ILE 103 H -0.04 0.20 0.12 -0.55 8.25 7.98 1x0oA16 ILE 103 HA -0.08 0.37 0.94 -0.75 4.18 4.66 1x0oA16 ILE 103 HB -0.06 0.01 0.13 -0.04 1.89 1.93 1x0oA16 ILE 103 HG12 -0.16 -0.01 -0.42 -0.04 1.49 0.86 1x0oA16 ILE 103 HG13 -0.10 0.05 -0.21 -0.04 1.21 0.92 1x0oA16 ILE 103 HG23 -0.08 -0.01 -0.24 -0.04 0.93 0.56 1x0oA16 ILE 103 HD13 -0.12 -0.00 -0.01 -0.04 0.88 0.71 1x0oA16 GLU 104 H -0.07 0.50 0.23 -0.55 8.60 8.72 1x0oA16 GLU 104 HA 0.01 0.13 0.65 -0.75 4.29 4.33 1x0oA16 GLU 104 HB2 0.07 -0.01 0.00 -0.04 2.09 2.11 1x0oA16 GLU 104 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 1x0oA16 GLU 104 HG2 -0.11 0.26 0.24 -0.04 2.34 2.69 1x0oA16 GLU 104 HG3 -1.09 -0.03 -0.00 -0.04 2.34 1.18 1x0oA16 TYR 105 H -0.25 0.23 0.17 -0.55 8.29 7.89 1x0oA16 TYR 105 HA -0.03 0.01 0.46 -0.75 4.56 4.25 1x0oA16 TYR 105 HB2 0.01 0.10 -0.05 -0.04 3.06 3.08 1x0oA16 TYR 105 HB3 -0.00 0.14 -0.10 -0.04 2.98 2.98 1x0oA16 TYR 105 HD2 0.03 0.10 -0.42 -0.04 7.15 6.83 1x0oA16 TYR 105 HE2 -0.14 0.01 -0.13 -0.04 6.85 6.55 1x0oA16 ILE 106 H 0.15 0.71 0.36 -0.55 8.25 8.92 1x0oA16 ILE 106 HA 0.10 0.20 1.12 -0.75 4.18 4.84 1x0oA16 ILE 106 HB -0.28 0.04 0.00 -0.04 1.89 1.62 1x0oA16 ILE 106 HG12 -0.15 0.03 -0.11 -0.04 1.49 1.22 1x0oA16 ILE 106 HG13 -0.16 -0.15 -0.13 -0.04 1.21 0.73 1x0oA16 ILE 106 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.73 1x0oA16 ILE 106 HD13 -0.43 0.01 -0.09 -0.04 0.88 0.32 1x0oA16 ILE 107 H 0.33 0.82 0.37 -0.55 8.25 9.22 1x0oA16 ILE 107 HA 0.28 0.19 1.16 -0.75 4.18 5.06 1x0oA16 ILE 107 HB 0.45 -0.03 0.13 -0.04 1.89 2.40 1x0oA16 ILE 107 HG12 0.44 0.02 -0.11 -0.04 1.49 1.79 1x0oA16 ILE 107 HG13 0.63 -0.06 -0.25 -0.04 1.21 1.49 1x0oA16 ILE 107 HG23 0.14 0.00 -0.19 -0.04 0.93 0.84 1x0oA16 ILE 107 HD13 0.33 0.00 -0.09 -0.04 0.88 1.08 1x0oA16 CYS 108 H 0.08 0.77 0.35 -0.55 8.50 9.16 1x0oA16 CYS 108 HA 0.07 0.50 1.13 -0.75 4.58 5.52 1x0oA16 CYS 108 HB2 0.02 -0.01 -0.11 -0.04 2.97 2.83 1x0oA16 CYS 108 HB3 -0.00 -0.04 -0.12 -0.04 2.97 2.77 1x0oA16 THR 109 H 0.04 0.58 0.34 -0.55 8.28 8.69 1x0oA16 THR 109 HA -0.08 0.14 1.04 -0.75 4.39 4.73 1x0oA16 THR 109 HB 0.00 -0.05 0.19 -0.04 4.32 4.43 1x0oA16 THR 109 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.01 1x0oA16 ASN 110 H -0.36 0.72 0.29 -0.55 8.53 8.63 1x0oA16 ASN 110 HA -0.15 0.18 0.86 -0.75 4.76 4.90 1x0oA16 ASN 110 HB2 -1.94 0.03 0.16 -0.04 2.88 1.08 1x0oA16 ASN 110 HB3 -0.67 0.02 -0.10 -0.04 2.79 1.99 1x0oA16 ASN 110 HD21 0.06 -0.03 -0.18 -0.04 7.03 6.84 1x0oA16 ASN 110 HD22 -0.46 0.13 -0.11 -0.04 7.74 7.26 1x0oA16 THR 111 H -0.06 0.59 0.29 -0.55 8.28 8.55 1x0oA16 THR 111 HA -0.06 0.17 1.04 -0.75 4.39 4.78 1x0oA16 THR 111 HB -0.00 -0.01 0.14 -0.04 4.32 4.41 1x0oA16 THR 111 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.03 1x0oA16 ASN 112 H -0.02 0.58 0.33 -0.55 8.53 8.88 1x0oA16 ASN 112 HA -0.01 0.05 0.88 -0.75 4.76 4.93 1x0oA16 ASN 112 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.98 1x0oA16 ASN 112 HB3 0.00 -0.02 0.27 -0.04 2.79 3.01 1x0oA16 ASN 112 HD21 0.02 -0.08 -0.11 -0.04 7.03 6.83 1x0oA16 ASN 112 HD22 0.01 -0.03 0.00 -0.04 7.74 7.67 1x0oA16 VAL 113 H 0.06 0.42 0.37 -0.55 8.24 8.54 1x0oA16 VAL 113 HA 0.02 0.08 0.60 -0.75 4.13 4.07 1x0oA16 VAL 113 HB 0.09 -0.11 0.23 -0.04 2.12 2.29 1x0oA16 VAL 113 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 1x0oA16 VAL 113 HG23 0.05 -0.00 -0.01 -0.04 0.95 0.94 1x0oA16 LYS 114 H 0.13 0.14 0.22 -0.55 8.42 8.36 1x0oA16 LYS 114 HA 0.06 0.24 0.91 -0.75 4.32 4.77 1x0oA16 LYS 114 HB2 0.05 -0.02 0.18 -0.04 1.87 2.04 1x0oA16 LYS 114 HB3 0.00 0.02 -0.03 -0.04 1.79 1.74 1x0oA16 LYS 114 HG2 -0.04 -0.07 0.03 -0.04 1.46 1.33 1x0oA16 LYS 114 HG3 0.19 0.00 -0.23 -0.04 1.46 1.38 1x0oA16 LYS 114 HD2 -0.14 -0.00 -0.01 -0.04 1.69 1.49 1x0oA16 LYS 114 HD3 -0.49 -0.04 -0.04 -0.04 1.68 1.07 1x0oA16 LYS 114 HE2 0.07 0.11 -0.01 -0.04 2.99 3.12 1x0oA16 LYS 114 HE3 0.02 -0.01 0.05 -0.04 2.99 3.00 1x0oA16 ASN 115 H 0.10 0.16 0.19 -0.55 8.53 8.44 1x0oA16 ASN 115 HA 0.12 0.07 0.92 -0.75 4.76 5.12 1x0oA16 ASN 115 HB2 0.06 0.03 0.07 -0.04 2.88 3.00 1x0oA16 ASN 115 HB3 0.07 0.04 0.09 -0.04 2.79 2.96 1x0oA16 ASN 115 HD21 0.03 0.05 0.02 -0.04 7.03 7.09 1x0oA16 ASN 115 HD22 0.02 0.00 0.01 -0.04 7.74 7.72 1x0oA16 SER 116 H 0.08 0.07 0.14 -0.55 8.46 8.21 1x0oA16 SER 116 HA 0.40 0.11 0.41 -0.75 4.49 4.66 1x0oA16 SER 116 HB2 -0.25 0.06 0.22 -0.04 3.95 3.93 1x0oA16 SER 116 HB3 -0.05 -0.04 -0.09 -0.04 3.93 3.71 1x0oA16 SER 117 H 0.16 0.14 0.10 -0.55 8.46 8.32 1x0oA16 SER 117 HA 0.07 0.11 0.50 -0.75 4.49 4.41 1x0oA16 SER 117 HB2 0.11 0.03 0.14 -0.04 3.95 4.18 1x0oA16 SER 117 HB3 0.06 -0.00 0.23 -0.04 3.93 4.18 1x0oA16 GLN 118 H 0.02 0.45 0.20 -0.55 8.47 8.59 1x0oA16 GLN 118 HA -0.05 0.09 0.55 -0.75 4.36 4.20 1x0oA16 GLN 118 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 1x0oA16 GLN 118 HB3 -0.01 0.01 0.19 -0.04 2.02 2.17 1x0oA16 GLN 118 HG2 -0.03 -0.00 0.05 -0.04 2.40 2.37 1x0oA16 GLN 118 HG3 -0.05 -0.00 0.01 -0.04 2.39 2.31 1x0oA16 GLN 118 HE21 -0.02 0.00 0.00 -0.04 6.97 6.91 1x0oA16 GLN 118 HE22 -0.03 0.00 0.00 -0.04 7.69 7.63 1x0oA16 GLU 119 H -0.03 0.63 -0.33 -0.55 8.60 8.33 1x0oA16 GLU 119 HA -0.02 0.24 0.67 -0.75 4.29 4.43 1x0oA16 GLU 119 HB2 0.00 0.02 -0.05 -0.04 2.09 2.03 1x0oA16 GLU 119 HB3 -0.00 0.02 0.00 -0.04 1.99 1.97 1x0oA16 GLU 119 HG2 0.00 0.08 -0.19 -0.04 2.34 2.20 1x0oA16 GLU 119 HG3 0.01 -0.16 -0.56 -0.04 2.34 1.59