============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 9 1.000 13.955 36.250 101.835 -99.200 -91.000 HIS 28 0.900 -10.719 26.412 93.337 -99.200 -91.000 HIS 44 0.900 11.251 26.080 91.356 -99.200 -91.000 TYR 54 0.840 -5.585 23.072 99.624 -99.200 -91.000 TYR 55 0.840 -2.863 20.292 95.422 -99.200 -91.000 TYR 84 0.840 10.655 7.660 143.452 -99.200 -91.000 PHE 92 1.000 12.418 18.263 152.466 -99.200 -91.000 TRP 94 1.040 17.262 17.533 149.391 -99.200 -91.000 TRP6 94 1.020 17.983 15.746 150.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k78E1 GLY 19 HA2 -0.28 -0.10 0.26 -0.51 4.01 3.38 1k78E1 GLY 19 HA3 -0.96 0.01 0.25 -0.51 4.01 2.79 1k78E1 VAL 20 H 0.03 0.18 0.11 -0.55 8.24 8.00 1k78E1 VAL 20 HA 0.14 0.33 0.84 -0.75 4.13 4.68 1k78E1 VAL 20 HB 0.05 -0.06 0.07 -0.04 2.12 2.13 1k78E1 VAL 20 HG13 0.05 0.05 -0.24 -0.04 0.97 0.80 1k78E1 VAL 20 HG23 -0.00 0.00 -0.22 -0.04 0.95 0.69 1k78E1 ASN 21 H 0.23 0.70 0.20 -0.55 8.53 9.12 1k78E1 ASN 21 HA 0.12 0.15 0.60 -0.75 4.76 4.86 1k78E1 ASN 21 HB2 -0.08 -0.14 0.15 -0.04 2.88 2.77 1k78E1 ASN 21 HB3 -0.20 0.07 0.05 -0.04 2.79 2.67 1k78E1 ASN 21 HD21 0.02 0.50 0.04 -0.04 7.03 7.54 1k78E1 ASN 21 HD22 -0.07 -0.06 -0.02 -0.04 7.74 7.54 1k78E1 GLN 22 H -0.00 0.13 0.14 -0.55 8.47 8.19 1k78E1 GLN 22 HA 0.03 0.19 0.45 -0.75 4.36 4.27 1k78E1 GLN 22 HB2 0.00 -0.04 0.07 -0.04 2.15 2.14 1k78E1 GLN 22 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1k78E1 GLN 22 HG2 0.02 0.08 0.04 -0.04 2.40 2.49 1k78E1 GLN 22 HG3 0.01 -0.06 0.10 -0.04 2.39 2.40 1k78E1 GLN 22 HE21 0.01 0.00 0.02 -0.04 6.97 6.95 1k78E1 GLN 22 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1k78E1 LEU 23 H 0.01 -0.03 -0.53 -0.55 8.37 7.28 1k78E1 LEU 23 HA 0.01 0.21 0.73 -0.75 4.35 4.55 1k78E1 LEU 23 HB2 0.01 -0.05 -0.13 -0.04 1.64 1.43 1k78E1 LEU 23 HB3 0.01 0.13 0.08 -0.04 1.64 1.82 1k78E1 LEU 23 HG 0.00 -0.14 -0.20 -0.04 1.64 1.25 1k78E1 LEU 23 HD13 0.01 -0.00 -0.34 -0.04 0.93 0.55 1k78E1 LEU 23 HD23 0.02 0.04 -0.06 -0.04 0.89 0.84 1k78E1 GLY 24 H 0.04 0.43 -0.28 -0.55 8.43 8.07 1k78E1 GLY 24 HA2 0.03 0.04 0.24 -0.51 4.01 3.82 1k78E1 GLY 24 HA3 0.02 0.15 0.59 -0.51 4.01 4.27 1k78E1 GLY 25 H 0.05 -0.12 -0.19 -0.55 8.43 7.62 1k78E1 GLY 25 HA2 0.05 0.14 0.71 -0.51 4.01 4.40 1k78E1 GLY 25 HA3 0.05 0.26 0.35 -0.51 4.01 4.17 1k78E1 VAL 26 H 0.05 0.12 0.24 -0.55 8.24 8.11 1k78E1 VAL 26 HA 0.07 0.38 0.94 -0.75 4.13 4.77 1k78E1 VAL 26 HB -0.02 0.07 0.11 -0.04 2.12 2.23 1k78E1 VAL 26 HG13 0.00 0.00 0.04 -0.04 0.97 0.98 1k78E1 VAL 26 HG23 0.02 -0.03 0.07 -0.04 0.95 0.97 1k78E1 PHE 27 H -0.17 0.74 0.32 -0.55 8.34 8.68 1k78E1 PHE 27 HA -0.01 0.11 0.66 -0.75 4.62 4.63 1k78E1 PHE 27 HB2 -0.01 -0.03 -0.01 -0.04 3.15 3.06 1k78E1 PHE 27 HB3 -0.01 0.06 -0.29 -0.04 3.06 2.78 1k78E1 PHE 27 HD2 -0.01 0.07 -0.36 -0.04 7.28 6.95 1k78E1 PHE 27 HE2 -0.01 -0.01 -0.28 -0.04 7.38 7.04 1k78E1 PHE 27 HZ -0.01 0.02 -0.08 -0.04 7.32 7.21 1k78E1 VAL 28 H 0.12 0.22 0.05 -0.55 8.24 8.08 1k78E1 VAL 28 HA -0.16 0.19 0.88 -0.75 4.13 4.29 1k78E1 VAL 28 HB 0.02 -0.01 0.16 -0.04 2.12 2.25 1k78E1 VAL 28 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.87 1k78E1 VAL 28 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1k78E1 ASN 29 H -0.16 0.21 0.06 -0.55 8.53 8.10 1k78E1 ASN 29 HA 0.30 -0.05 0.30 -0.75 4.76 4.56 1k78E1 ASN 29 HB2 0.08 0.03 0.13 -0.04 2.88 3.08 1k78E1 ASN 29 HB3 0.03 0.03 0.10 -0.04 2.79 2.91 1k78E1 ASN 29 HD21 0.08 -0.01 -0.01 -0.04 7.03 7.05 1k78E1 ASN 29 HD22 0.08 0.02 0.01 -0.04 7.74 7.81 1k78E1 GLY 30 H 0.10 0.08 0.15 -0.55 8.43 8.22 1k78E1 GLY 30 HA2 0.04 -0.04 0.36 -0.51 4.01 3.85 1k78E1 GLY 30 HA3 0.03 0.12 0.57 -0.51 4.01 4.22 1k78E1 ARG 31 H 0.06 0.60 -0.20 -0.55 8.46 8.36 1k78E1 ARG 31 HA 0.02 0.17 0.89 -0.75 4.34 4.66 1k78E1 ARG 31 HB2 0.03 0.05 0.08 -0.04 1.90 2.02 1k78E1 ARG 31 HB3 0.02 0.04 0.05 -0.04 1.80 1.86 1k78E1 ARG 31 HG2 0.02 -0.02 -0.26 -0.04 1.67 1.37 1k78E1 ARG 31 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.53 1k78E1 ARG 31 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1k78E1 ARG 31 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1k78E1 PRO 32 HA 0.01 -0.01 0.44 -0.51 4.44 4.38 1k78E1 PRO 32 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1k78E1 PRO 32 HB3 0.01 0.00 0.13 -0.04 2.02 2.11 1k78E1 PRO 32 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1k78E1 PRO 32 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1k78E1 PRO 32 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1k78E1 PRO 32 HD3 0.01 0.17 0.27 -0.04 3.65 4.07 1k78E1 LEU 33 H 0.01 0.05 0.15 -0.55 8.37 8.04 1k78E1 LEU 33 HA 0.03 0.11 0.49 -0.75 4.35 4.23 1k78E1 LEU 33 HB2 0.00 -0.04 0.13 -0.04 1.64 1.69 1k78E1 LEU 33 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.61 1k78E1 LEU 33 HG 0.00 0.01 -0.05 -0.04 1.64 1.56 1k78E1 LEU 33 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 1k78E1 LEU 33 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1k78E1 PRO 34 HA 0.00 0.09 0.47 -0.51 4.44 4.48 1k78E1 PRO 34 HB2 0.00 -0.10 0.12 -0.04 2.28 2.26 1k78E1 PRO 34 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1k78E1 PRO 34 HG2 0.01 0.07 0.10 -0.04 2.03 2.18 1k78E1 PRO 34 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 1k78E1 PRO 34 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 1k78E1 PRO 34 HD3 0.03 0.22 0.28 -0.04 3.65 4.14 1k78E1 ASP 35 H -0.00 0.21 0.19 -0.55 8.40 8.25 1k78E1 ASP 35 HA -0.01 0.13 0.37 -0.75 4.63 4.36 1k78E1 ASP 35 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.76 1k78E1 ASP 35 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.66 1k78E1 VAL 36 H -0.01 0.10 -0.25 -0.55 8.24 7.53 1k78E1 VAL 36 HA -0.02 0.08 0.37 -0.75 4.13 3.81 1k78E1 VAL 36 HB -0.01 0.00 0.01 -0.04 2.12 2.08 1k78E1 VAL 36 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1k78E1 VAL 36 HG23 -0.01 0.00 0.03 -0.04 0.95 0.94 1k78E1 VAL 37 H -0.01 0.43 -0.25 -0.55 8.24 7.86 1k78E1 VAL 37 HA -0.01 0.09 0.56 -0.75 4.13 4.02 1k78E1 VAL 37 HB -0.01 0.08 0.03 -0.04 2.12 2.18 1k78E1 VAL 37 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.87 1k78E1 VAL 37 HG23 0.00 -0.00 0.02 -0.04 0.95 0.93 1k78E1 ARG 38 H -0.02 0.45 -0.09 -0.55 8.46 8.24 1k78E1 ARG 38 HA -0.04 -0.01 0.36 -0.75 4.34 3.90 1k78E1 ARG 38 HB2 -0.03 0.04 0.10 -0.04 1.90 1.96 1k78E1 ARG 38 HB3 -0.04 0.05 0.07 -0.04 1.80 1.84 1k78E1 ARG 38 HG2 -0.02 -0.11 -0.05 -0.04 1.67 1.45 1k78E1 ARG 38 HG3 -0.01 0.10 -0.34 -0.04 1.67 1.37 1k78E1 ARG 38 HD2 -0.01 0.25 -0.04 -0.04 3.22 3.38 1k78E1 ARG 38 HD3 -0.01 -0.07 -0.00 -0.04 3.22 3.10 1k78E1 GLN 39 H -0.04 0.58 -0.30 -0.55 8.47 8.16 1k78E1 GLN 39 HA -0.11 0.02 0.39 -0.75 4.36 3.91 1k78E1 GLN 39 HB2 -0.05 0.03 0.07 -0.04 2.15 2.16 1k78E1 GLN 39 HB3 -0.04 0.13 0.07 -0.04 2.02 2.13 1k78E1 GLN 39 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.29 1k78E1 GLN 39 HG3 -0.06 -0.02 -0.12 -0.04 2.39 2.15 1k78E1 GLN 39 HE21 -0.14 0.03 0.00 -0.04 6.97 6.83 1k78E1 GLN 39 HE22 -0.11 -0.04 0.03 -0.04 7.69 7.53 1k78E1 ARG 40 H -0.04 0.32 -0.26 -0.55 8.46 7.93 1k78E1 ARG 40 HA -0.04 0.01 0.47 -0.75 4.34 4.03 1k78E1 ARG 40 HB2 -0.02 0.11 0.21 -0.04 1.90 2.15 1k78E1 ARG 40 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 1k78E1 ARG 40 HG2 -0.02 0.12 0.10 -0.04 1.67 1.83 1k78E1 ARG 40 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.63 1k78E1 ARG 40 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 1k78E1 ARG 40 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 1k78E1 ILE 41 H -0.05 0.58 -0.17 -0.55 8.25 8.06 1k78E1 ILE 41 HA -0.03 -0.01 0.35 -0.75 4.18 3.74 1k78E1 ILE 41 HB -0.07 0.20 0.14 -0.04 1.89 2.12 1k78E1 ILE 41 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.34 1k78E1 ILE 41 HG13 -0.03 0.22 0.01 -0.04 1.21 1.36 1k78E1 ILE 41 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.65 1k78E1 ILE 41 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.68 1k78E1 VAL 42 H -0.15 0.43 -0.21 -0.55 8.24 7.76 1k78E1 VAL 42 HA -0.22 0.00 0.34 -0.75 4.13 3.51 1k78E1 VAL 42 HB -0.32 0.12 0.13 -0.04 2.12 2.01 1k78E1 VAL 42 HG13 -0.86 -0.01 -0.14 -0.04 0.97 -0.08 1k78E1 VAL 42 HG23 -0.48 0.03 -0.01 -0.04 0.95 0.45 1k78E1 GLU 43 H -0.11 0.56 -0.11 -0.55 8.60 8.40 1k78E1 GLU 43 HA -0.04 0.01 0.39 -0.75 4.29 3.90 1k78E1 GLU 43 HB2 -0.07 0.07 0.12 -0.04 2.09 2.18 1k78E1 GLU 43 HB3 -0.03 0.04 0.16 -0.04 1.99 2.13 1k78E1 GLU 43 HG2 0.02 -0.02 -0.18 -0.04 2.34 2.12 1k78E1 GLU 43 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.27 1k78E1 LEU 44 H -0.01 0.77 -0.10 -0.55 8.37 8.48 1k78E1 LEU 44 HA 0.03 0.02 0.48 -0.75 4.35 4.13 1k78E1 LEU 44 HB2 0.00 0.14 0.12 -0.04 1.64 1.86 1k78E1 LEU 44 HB3 0.01 -0.10 -0.04 -0.04 1.64 1.47 1k78E1 LEU 44 HG -0.00 0.12 0.04 -0.04 1.64 1.76 1k78E1 LEU 44 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1k78E1 LEU 44 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1k78E1 ALA 45 H 0.02 0.52 -0.13 -0.55 8.40 8.26 1k78E1 ALA 45 HA 0.06 0.20 0.44 -0.75 4.34 4.29 1k78E1 ALA 45 HB3 0.10 0.01 0.08 -0.04 1.41 1.57 1k78E1 HIS 46 H 0.14 0.54 -0.21 -0.55 8.41 8.34 1k78E1 HIS 46 HA 0.08 -0.01 0.40 -0.75 4.63 4.34 1k78E1 HIS 46 HB2 0.03 0.02 0.10 -0.04 3.26 3.37 1k78E1 HIS 46 HB3 0.01 0.23 0.20 -0.04 3.20 3.59 1k78E1 HIS 46 HD2 0.09 -0.01 0.02 -0.04 6.97 7.03 1k78E1 HIS 46 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.66 1k78E1 GLN 47 H 0.08 0.28 -0.39 -0.55 8.47 7.89 1k78E1 GLN 47 HA -0.04 0.06 0.49 -0.75 4.36 4.12 1k78E1 GLN 47 HB2 0.04 0.05 0.18 -0.04 2.15 2.38 1k78E1 GLN 47 HB3 0.02 -0.08 0.14 -0.04 2.02 2.05 1k78E1 GLN 47 HG2 0.05 -0.04 0.03 -0.04 2.40 2.40 1k78E1 GLN 47 HG3 0.12 0.11 0.02 -0.04 2.39 2.59 1k78E1 GLN 47 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.85 1k78E1 GLN 47 HE22 0.06 0.02 -0.05 -0.04 7.69 7.67 1k78E1 GLY 48 H 0.01 0.52 -0.62 -0.55 8.43 7.79 1k78E1 GLY 48 HA2 -0.01 0.01 0.25 -0.51 4.01 3.76 1k78E1 GLY 48 HA3 -0.01 0.09 0.67 -0.51 4.01 4.24 1k78E1 VAL 49 H 0.02 0.53 -0.08 -0.55 8.24 8.16 1k78E1 VAL 49 HA 0.01 0.01 0.51 -0.75 4.13 3.90 1k78E1 VAL 49 HB 0.02 -0.02 -0.18 -0.04 2.12 1.90 1k78E1 VAL 49 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 1k78E1 VAL 49 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 1k78E1 ARG 50 H 0.01 0.10 0.17 -0.55 8.46 8.19 1k78E1 ARG 50 HA 0.02 0.21 0.43 -0.75 4.34 4.24 1k78E1 ARG 50 HB2 0.00 0.13 0.17 -0.04 1.90 2.17 1k78E1 ARG 50 HB3 0.00 -0.21 0.09 -0.04 1.80 1.65 1k78E1 ARG 50 HG2 0.00 -0.20 0.05 -0.04 1.67 1.48 1k78E1 ARG 50 HG3 0.01 0.12 0.10 -0.04 1.67 1.86 1k78E1 ARG 50 HD2 -0.00 0.07 0.05 -0.04 3.22 3.30 1k78E1 ARG 50 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.15 1k78E1 PRO 51 HA 0.03 0.11 0.38 -0.51 4.44 4.45 1k78E1 PRO 51 HB2 0.03 -0.02 0.06 -0.04 2.28 2.30 1k78E1 PRO 51 HB3 0.05 0.04 0.02 -0.04 2.02 2.09 1k78E1 PRO 51 HG2 0.06 0.07 0.07 -0.04 2.03 2.19 1k78E1 PRO 51 HG3 0.07 0.12 0.07 -0.04 2.03 2.26 1k78E1 PRO 51 HD2 0.02 0.06 0.20 -0.04 3.68 3.93 1k78E1 PRO 51 HD3 0.04 0.26 0.23 -0.04 3.65 4.14 1k78E1 CYS 52 H -0.00 0.17 -0.17 -0.55 8.50 7.95 1k78E1 CYS 52 HA -0.01 0.04 0.44 -0.75 4.58 4.30 1k78E1 CYS 52 HB2 -0.03 0.04 0.04 -0.04 2.97 2.97 1k78E1 CYS 52 HB3 -0.05 0.02 0.09 -0.04 2.97 2.99 1k78E1 ASP 53 H 0.00 0.23 -0.33 -0.55 8.40 7.75 1k78E1 ASP 53 HA 0.00 0.08 0.57 -0.75 4.63 4.52 1k78E1 ASP 53 HB2 0.01 0.10 0.09 -0.04 2.71 2.86 1k78E1 ASP 53 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1k78E1 ILE 54 H 0.01 0.40 -0.19 -0.55 8.25 7.92 1k78E1 ILE 54 HA 0.01 0.06 0.35 -0.75 4.18 3.84 1k78E1 ILE 54 HB 0.02 0.06 0.07 -0.04 1.89 2.00 1k78E1 ILE 54 HG12 0.01 -0.04 -0.17 -0.04 1.49 1.25 1k78E1 ILE 54 HG13 0.02 0.17 -0.41 -0.04 1.21 0.95 1k78E1 ILE 54 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1k78E1 ILE 54 HD13 0.02 0.04 -0.10 -0.04 0.88 0.80 1k78E1 SER 55 H 0.02 0.51 -0.22 -0.55 8.46 8.22 1k78E1 SER 55 HA 0.02 0.03 0.37 -0.75 4.49 4.16 1k78E1 SER 55 HB2 0.07 -0.10 0.04 -0.04 3.95 3.91 1k78E1 SER 55 HB3 0.04 0.15 0.19 -0.04 3.93 4.27 1k78E1 ARG 56 H 0.01 0.36 -0.15 -0.55 8.46 8.13 1k78E1 ARG 56 HA 0.01 0.02 0.44 -0.75 4.34 4.06 1k78E1 ARG 56 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 1k78E1 ARG 56 HB3 0.01 0.02 -0.01 -0.04 1.80 1.77 1k78E1 ARG 56 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1k78E1 ARG 56 HG3 0.01 0.06 0.09 -0.04 1.67 1.79 1k78E1 ARG 56 HD2 0.00 0.02 0.00 -0.04 3.22 3.21 1k78E1 ARG 56 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 1k78E1 GLN 57 H 0.01 0.56 -0.13 -0.55 8.47 8.37 1k78E1 GLN 57 HA 0.01 0.06 0.47 -0.75 4.36 4.14 1k78E1 GLN 57 HB2 0.01 0.04 0.14 -0.04 2.15 2.29 1k78E1 GLN 57 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.93 1k78E1 GLN 57 HG2 0.01 -0.03 0.03 -0.04 2.40 2.36 1k78E1 GLN 57 HG3 0.01 -0.00 0.08 -0.04 2.39 2.43 1k78E1 GLN 57 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.82 1k78E1 GLN 57 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 1k78E1 LEU 58 H 0.01 0.54 -0.14 -0.55 8.37 8.23 1k78E1 LEU 58 HA 0.01 0.14 0.66 -0.75 4.35 4.40 1k78E1 LEU 58 HB2 0.00 0.05 0.00 -0.04 1.64 1.65 1k78E1 LEU 58 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 1k78E1 LEU 58 HG 0.00 0.05 -0.01 -0.04 1.64 1.64 1k78E1 LEU 58 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1k78E1 LEU 58 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 1k78E1 ARG 59 H 0.01 0.22 -0.56 -0.55 8.46 7.59 1k78E1 ARG 59 HA 0.01 0.03 0.27 -0.75 4.34 3.90 1k78E1 ARG 59 HB2 0.02 0.16 -0.10 -0.04 1.90 1.94 1k78E1 ARG 59 HB3 0.02 -0.28 -0.02 -0.04 1.80 1.48 1k78E1 ARG 59 HG2 0.01 0.17 -0.02 -0.04 1.67 1.79 1k78E1 ARG 59 HG3 0.01 0.08 -0.34 -0.04 1.67 1.39 1k78E1 ARG 59 HD2 0.02 -0.04 -0.16 -0.04 3.22 2.99 1k78E1 ARG 59 HD3 0.02 -0.09 -0.46 -0.04 3.22 2.64 1k78E1 VAL 60 H 0.00 0.51 0.02 -0.55 8.24 8.22 1k78E1 VAL 60 HA -0.03 0.11 0.76 -0.75 4.13 4.22 1k78E1 VAL 60 HB -0.01 -0.02 -0.06 -0.04 2.12 1.99 1k78E1 VAL 60 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1k78E1 VAL 60 HG23 -0.00 0.06 -0.28 -0.04 0.95 0.69 1k78E1 SER 61 H -0.09 0.14 0.09 -0.55 8.46 8.05 1k78E1 SER 61 HA -0.04 0.11 0.39 -0.75 4.49 4.20 1k78E1 SER 61 HB2 -0.16 -0.03 0.09 -0.04 3.95 3.81 1k78E1 SER 61 HB3 -0.13 0.10 0.12 -0.04 3.93 3.97 1k78E1 HIS 62 H 0.04 0.19 0.18 -0.55 8.41 8.28 1k78E1 HIS 62 HA -0.01 0.14 0.35 -0.75 4.63 4.35 1k78E1 HIS 62 HB2 -0.00 0.02 0.06 -0.04 3.26 3.30 1k78E1 HIS 62 HB3 -0.01 0.07 0.15 -0.04 3.20 3.36 1k78E1 HIS 62 HD2 -0.00 -0.00 -0.26 -0.04 6.97 6.66 1k78E1 HIS 62 HE1 -0.01 0.05 0.00 -0.04 7.75 7.75 1k78E1 GLY 63 H -0.44 0.07 -0.26 -0.55 8.43 7.26 1k78E1 GLY 63 HA2 -0.10 0.13 0.41 -0.51 4.01 3.94 1k78E1 GLY 63 HA3 -0.21 0.09 0.25 -0.51 4.01 3.63 1k78E1 CYS 64 H -0.10 0.14 -0.28 -0.55 8.50 7.71 1k78E1 CYS 64 HA -0.04 0.09 0.41 -0.75 4.58 4.27 1k78E1 CYS 64 HB2 -0.07 -0.05 0.07 -0.04 2.97 2.88 1k78E1 CYS 64 HB3 -0.05 0.15 0.05 -0.04 2.97 3.07 1k78E1 VAL 65 H -0.01 0.37 -0.21 -0.55 8.24 7.84 1k78E1 VAL 65 HA -0.01 0.05 0.31 -0.75 4.13 3.73 1k78E1 VAL 65 HB 0.05 0.03 0.07 -0.04 2.12 2.22 1k78E1 VAL 65 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 1k78E1 VAL 65 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 1k78E1 SER 66 H 0.03 0.57 -0.24 -0.55 8.46 8.27 1k78E1 SER 66 HA 0.05 0.00 0.40 -0.75 4.49 4.19 1k78E1 SER 66 HB2 0.10 -0.00 0.12 -0.04 3.95 4.12 1k78E1 SER 66 HB3 0.04 0.11 0.19 -0.04 3.93 4.22 1k78E1 LYS 67 H -0.00 0.55 -0.14 -0.55 8.42 8.27 1k78E1 LYS 67 HA 0.01 0.00 0.38 -0.75 4.32 3.96 1k78E1 LYS 67 HB2 -0.02 0.13 0.22 -0.04 1.87 2.17 1k78E1 LYS 67 HB3 -0.01 0.02 0.00 -0.04 1.79 1.76 1k78E1 LYS 67 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 1k78E1 LYS 67 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1k78E1 LYS 67 HD2 -0.01 0.11 0.04 -0.04 1.69 1.79 1k78E1 LYS 67 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1k78E1 LYS 67 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1k78E1 LYS 67 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1k78E1 ILE 68 H -0.01 0.58 -0.09 -0.55 8.25 8.18 1k78E1 ILE 68 HA -0.01 0.05 0.41 -0.75 4.18 3.87 1k78E1 ILE 68 HB -0.03 0.04 0.11 -0.04 1.89 1.96 1k78E1 ILE 68 HG12 -0.02 0.01 0.00 -0.04 1.49 1.44 1k78E1 ILE 68 HG13 -0.02 0.12 0.08 -0.04 1.21 1.35 1k78E1 ILE 68 HG23 -0.05 -0.00 -0.09 -0.04 0.93 0.74 1k78E1 ILE 68 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1k78E1 LEU 69 H -0.04 0.58 -0.11 -0.55 8.37 8.26 1k78E1 LEU 69 HA -0.25 0.02 0.44 -0.75 4.35 3.81 1k78E1 LEU 69 HB2 0.01 0.08 0.16 -0.04 1.64 1.85 1k78E1 LEU 69 HB3 -0.10 -0.03 -0.01 -0.04 1.64 1.45 1k78E1 LEU 69 HG -0.04 0.08 0.02 -0.04 1.64 1.66 1k78E1 LEU 69 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 1k78E1 LEU 69 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 1k78E1 GLY 70 H 0.01 0.63 -0.05 -0.55 8.43 8.47 1k78E1 GLY 70 HA2 0.18 -0.02 0.38 -0.51 4.01 4.04 1k78E1 GLY 70 HA3 0.06 0.05 0.32 -0.51 4.01 3.94 1k78E1 ARG 71 H 0.00 0.56 -0.16 -0.55 8.46 8.31 1k78E1 ARG 71 HA 0.01 -0.02 0.41 -0.75 4.34 3.99 1k78E1 ARG 71 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 1k78E1 ARG 71 HB3 0.01 0.12 0.12 -0.04 1.80 2.01 1k78E1 ARG 71 HG2 0.01 0.04 -0.05 -0.04 1.67 1.63 1k78E1 ARG 71 HG3 0.01 0.02 -0.11 -0.04 1.67 1.55 1k78E1 ARG 71 HD2 0.01 -0.04 0.06 -0.04 3.22 3.21 1k78E1 ARG 71 HD3 0.01 -0.04 0.00 -0.04 3.22 3.14 1k78E1 TYR 72 H 0.01 0.52 -0.18 -0.55 8.29 8.09 1k78E1 TYR 72 HA -0.07 0.05 0.40 -0.75 4.56 4.19 1k78E1 TYR 72 HB2 -0.15 0.01 0.01 -0.04 3.06 2.90 1k78E1 TYR 72 HB3 -0.38 0.09 0.19 -0.04 2.98 2.84 1k78E1 TYR 72 HD2 -0.31 -0.02 -0.27 -0.04 7.15 6.52 1k78E1 TYR 72 HE2 0.06 0.05 -0.09 -0.04 6.85 6.82 1k78E1 TYR 73 H -0.25 0.63 -0.01 -0.55 8.29 8.10 1k78E1 TYR 73 HA -0.29 0.01 0.41 -0.75 4.56 3.93 1k78E1 TYR 73 HB2 -0.00 0.08 0.11 -0.04 3.06 3.21 1k78E1 TYR 73 HB3 -0.03 -0.05 0.03 -0.04 2.98 2.89 1k78E1 TYR 73 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.08 1k78E1 TYR 73 HE2 0.15 -0.04 -0.07 -0.04 6.85 6.86 1k78E1 GLU 74 H 0.03 0.37 -0.32 -0.55 8.60 8.14 1k78E1 GLU 74 HA 0.01 0.06 0.55 -0.75 4.29 4.15 1k78E1 GLU 74 HB2 0.04 0.17 0.14 -0.04 2.09 2.40 1k78E1 GLU 74 HB3 0.01 0.01 0.02 -0.04 1.99 1.98 1k78E1 GLU 74 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 1k78E1 GLU 74 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1k78E1 THR 75 H -0.06 0.48 0.06 -0.55 8.28 8.22 1k78E1 THR 75 HA -0.03 0.23 1.09 -0.75 4.39 4.93 1k78E1 THR 75 HB -0.01 -0.06 0.09 -0.04 4.32 4.30 1k78E1 THR 75 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 1k78E1 GLY 76 H -0.21 0.63 0.18 -0.55 8.43 8.48 1k78E1 GLY 76 HA2 -0.37 0.05 0.35 -0.51 4.01 3.54 1k78E1 GLY 76 HA3 -0.09 0.09 0.62 -0.51 4.01 4.12 1k78E1 SER 77 H 0.02 0.14 -0.21 -0.55 8.46 7.87 1k78E1 SER 77 HA 0.11 0.22 1.04 -0.75 4.49 5.11 1k78E1 SER 77 HB2 0.03 -0.08 0.08 -0.04 3.95 3.95 1k78E1 SER 77 HB3 0.03 0.10 -0.12 -0.04 3.93 3.90 1k78E1 ILE 78 H 0.05 0.15 0.10 -0.55 8.25 8.00 1k78E1 ILE 78 HA 0.03 0.21 0.61 -0.75 4.18 4.28 1k78E1 ILE 78 HB -0.04 -0.05 0.03 -0.04 1.89 1.78 1k78E1 ILE 78 HG12 -0.03 0.00 -0.04 -0.04 1.49 1.38 1k78E1 ILE 78 HG13 0.01 -0.03 0.06 -0.04 1.21 1.20 1k78E1 ILE 78 HG23 -0.11 0.01 -0.12 -0.04 0.93 0.67 1k78E1 ILE 78 HD13 -0.01 0.00 -0.29 -0.04 0.88 0.54 1k78E1 LYS 79 H 0.02 -0.01 -0.34 -0.55 8.42 7.55 1k78E1 LYS 79 HA 0.00 0.08 0.52 -0.75 4.32 4.17 1k78E1 LYS 79 HB2 0.01 -0.04 0.02 -0.04 1.87 1.83 1k78E1 LYS 79 HB3 0.01 0.18 -0.03 -0.04 1.79 1.91 1k78E1 LYS 79 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 1k78E1 LYS 79 HG3 0.01 -0.14 -0.01 -0.04 1.46 1.28 1k78E1 LYS 79 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1k78E1 LYS 79 HD3 0.01 0.06 -0.01 -0.04 1.68 1.69 1k78E1 LYS 79 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1k78E1 LYS 79 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1k78E1 PRO 80 HA 0.00 0.04 0.48 -0.51 4.44 4.46 1k78E1 PRO 80 HB2 0.00 0.05 0.10 -0.04 2.28 2.39 1k78E1 PRO 80 HB3 0.00 -0.04 0.14 -0.04 2.02 2.08 1k78E1 PRO 80 HG2 0.00 0.10 0.04 -0.04 2.03 2.14 1k78E1 PRO 80 HG3 0.00 -0.00 0.09 -0.04 2.03 2.08 1k78E1 PRO 80 HD2 0.00 0.02 0.23 -0.04 3.68 3.89 1k78E1 PRO 80 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 1k78E1 GLY 81 H 0.00 0.02 0.10 -0.55 8.43 8.00 1k78E1 GLY 81 HA2 0.00 0.11 0.38 -0.51 4.01 3.99 1k78E1 GLY 81 HA3 0.00 0.00 0.28 -0.51 4.01 3.79 1k78E1 VAL 82 H 0.00 0.11 0.09 -0.55 8.24 7.90 1k78E1 VAL 82 HA 0.00 0.10 0.59 -0.75 4.13 4.06 1k78E1 VAL 82 HB 0.00 -0.01 0.16 -0.04 2.12 2.23 1k78E1 VAL 82 HG13 0.00 0.04 -0.07 -0.04 0.97 0.90 1k78E1 VAL 82 HG23 0.00 -0.01 0.04 -0.04 0.95 0.95 1k78E1 ILE 83 H 0.00 0.17 0.17 -0.55 8.25 8.04 1k78E1 ILE 83 HA 0.00 0.05 0.55 -0.75 4.18 4.02 1k78E1 ILE 83 HB 0.00 -0.02 0.10 -0.04 1.89 1.94 1k78E1 ILE 83 HG12 0.01 -0.04 -0.06 -0.04 1.49 1.36 1k78E1 ILE 83 HG13 0.00 0.14 -0.01 -0.04 1.21 1.30 1k78E1 ILE 83 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.87 1k78E1 ILE 83 HD13 0.01 0.01 0.06 -0.04 0.88 0.91 1k78E1 GLY 84 H 0.00 0.05 0.15 -0.55 8.43 8.08 1k78E1 GLY 84 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 1k78E1 GLY 84 HA3 0.00 0.04 0.40 -0.51 4.01 3.93 1k78E1 GLY 85 H 0.00 0.05 0.16 -0.55 8.43 8.09 1k78E1 GLY 85 HA2 0.00 -0.01 0.33 -0.51 4.01 3.83 1k78E1 GLY 85 HA3 0.00 0.23 0.78 -0.51 4.01 4.52 1k78E1 SER 86 H 0.00 0.34 0.20 -0.55 8.46 8.45 1k78E1 SER 86 HA 0.00 0.07 0.45 -0.75 4.49 4.26 1k78E1 SER 86 HB2 0.00 0.03 0.09 -0.04 3.95 4.02 1k78E1 SER 86 HB3 0.00 0.12 -0.11 -0.04 3.93 3.90 1k78E1 LYS 87 H 0.00 0.12 0.13 -0.55 8.42 8.12 1k78E1 LYS 87 HA 0.00 0.19 0.80 -0.75 4.32 4.55 1k78E1 LYS 87 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 1k78E1 LYS 87 HB3 0.00 0.09 0.09 -0.04 1.79 1.93 1k78E1 LYS 87 HG2 0.00 -0.07 -0.08 -0.04 1.46 1.27 1k78E1 LYS 87 HG3 0.00 0.00 0.00 -0.04 1.46 1.43 1k78E1 LYS 87 HD2 0.00 0.05 -0.03 -0.04 1.69 1.68 1k78E1 LYS 87 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1k78E1 LYS 87 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 1k78E1 LYS 87 HE3 -0.00 0.05 0.07 -0.04 2.99 3.08 1k78E1 PRO 88 HA 0.00 -0.02 0.44 -0.51 4.44 4.35 1k78E1 PRO 88 HB2 -0.00 0.02 -0.12 -0.04 2.28 2.14 1k78E1 PRO 88 HB3 -0.00 -0.04 0.02 -0.04 2.02 1.96 1k78E1 PRO 88 HG2 -0.00 0.10 0.07 -0.04 2.03 2.15 1k78E1 PRO 88 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1k78E1 PRO 88 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 1k78E1 PRO 88 HD3 -0.00 0.17 0.25 -0.04 3.65 4.04 1k78E1 LYS 89 H 0.00 -0.15 0.21 -0.55 8.42 7.94 1k78E1 LYS 89 HA 0.00 0.26 0.89 -0.75 4.32 4.72 1k78E1 LYS 89 HB2 0.01 -0.08 0.09 -0.04 1.87 1.85 1k78E1 LYS 89 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 1k78E1 LYS 89 HG2 0.00 0.07 -0.08 -0.04 1.46 1.41 1k78E1 LYS 89 HG3 0.00 0.11 -0.20 -0.04 1.46 1.33 1k78E1 LYS 89 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 1k78E1 LYS 89 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1k78E1 LYS 89 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1k78E1 LYS 89 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 1k78E1 VAL 90 H 0.00 -0.19 0.22 -0.55 8.24 7.72 1k78E1 VAL 90 HA 0.01 0.31 0.99 -0.75 4.13 4.69 1k78E1 VAL 90 HB 0.01 0.19 0.06 -0.04 2.12 2.34 1k78E1 VAL 90 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1k78E1 VAL 90 HG23 0.01 -0.05 0.01 -0.04 0.95 0.88 1k78E1 ALA 91 H 0.00 -0.14 0.09 -0.55 8.40 7.81 1k78E1 ALA 91 HA -0.00 0.17 0.58 -0.75 4.34 4.33 1k78E1 ALA 91 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 1k78E1 THR 92 H -0.01 0.42 -0.45 -0.55 8.28 7.70 1k78E1 THR 92 HA -0.01 0.15 0.27 -0.75 4.39 4.05 1k78E1 THR 92 HB -0.01 0.06 0.09 -0.04 4.32 4.42 1k78E1 THR 92 HG23 -0.00 0.08 -0.14 -0.04 1.22 1.11 1k78E1 PRO 93 HA -0.02 0.15 0.46 -0.51 4.44 4.52 1k78E1 PRO 93 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.31 1k78E1 PRO 93 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1k78E1 PRO 93 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1k78E1 PRO 93 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1k78E1 PRO 93 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1k78E1 PRO 93 HD3 -0.01 0.17 0.18 -0.04 3.65 3.95 1k78E1 LYS 94 H -0.02 0.15 -0.07 -0.55 8.42 7.93 1k78E1 LYS 94 HA -0.03 0.11 0.42 -0.75 4.32 4.07 1k78E1 LYS 94 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.86 1k78E1 LYS 94 HB3 -0.02 0.08 -0.02 -0.04 1.79 1.78 1k78E1 LYS 94 HG2 -0.02 0.03 0.02 -0.04 1.46 1.46 1k78E1 LYS 94 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.42 1k78E1 LYS 94 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1k78E1 LYS 94 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 1k78E1 LYS 94 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1k78E1 LYS 94 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1k78E1 VAL 95 H -0.03 0.07 -0.26 -0.55 8.24 7.48 1k78E1 VAL 95 HA -0.06 0.06 0.33 -0.75 4.13 3.71 1k78E1 VAL 95 HB -0.02 0.05 0.07 -0.04 2.12 2.18 1k78E1 VAL 95 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1k78E1 VAL 95 HG23 -0.01 0.04 0.02 -0.04 0.95 0.95 1k78E1 VAL 96 H -0.04 0.50 -0.31 -0.55 8.24 7.84 1k78E1 VAL 96 HA -0.05 0.02 0.42 -0.75 4.13 3.76 1k78E1 VAL 96 HB -0.03 0.11 0.10 -0.04 2.12 2.26 1k78E1 VAL 96 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 1k78E1 VAL 96 HG23 -0.02 0.06 -0.04 -0.04 0.95 0.91 1k78E1 GLU 97 H -0.06 0.43 -0.21 -0.55 8.60 8.22 1k78E1 GLU 97 HA -0.06 0.04 0.45 -0.75 4.29 3.97 1k78E1 GLU 97 HB2 -0.05 0.10 0.16 -0.04 2.09 2.25 1k78E1 GLU 97 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.91 1k78E1 GLU 97 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.26 1k78E1 GLU 97 HG3 -0.03 0.45 0.15 -0.04 2.34 2.87 1k78E1 LYS 98 H -0.13 0.40 -0.35 -0.55 8.42 7.78 1k78E1 LYS 98 HA -0.28 0.06 0.59 -0.75 4.32 3.93 1k78E1 LYS 98 HB2 -0.20 0.13 0.19 -0.04 1.87 1.94 1k78E1 LYS 98 HB3 -0.52 -0.06 -0.03 -0.04 1.79 1.13 1k78E1 LYS 98 HG2 -0.10 0.07 -0.04 -0.04 1.46 1.34 1k78E1 LYS 98 HG3 -0.08 -0.03 -0.05 -0.04 1.46 1.26 1k78E1 LYS 98 HD2 -0.12 -0.04 -0.01 -0.04 1.69 1.48 1k78E1 LYS 98 HD3 -0.13 -0.00 0.01 -0.04 1.68 1.52 1k78E1 LYS 98 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1k78E1 LYS 98 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1k78E1 ILE 99 H -0.21 0.63 0.06 -0.55 8.25 8.17 1k78E1 ILE 99 HA -0.27 -0.02 0.40 -0.75 4.18 3.54 1k78E1 ILE 99 HB -0.08 0.11 0.10 -0.04 1.89 1.99 1k78E1 ILE 99 HG12 -0.03 -0.07 -0.01 -0.04 1.49 1.34 1k78E1 ILE 99 HG13 -0.10 0.20 0.09 -0.04 1.21 1.35 1k78E1 ILE 99 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1k78E1 ILE 99 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.74 1k78E1 ALA 100 H -0.12 0.42 -0.39 -0.55 8.40 7.77 1k78E1 ALA 100 HA -0.03 0.06 0.43 -0.75 4.34 4.04 1k78E1 ALA 100 HB3 -0.04 0.04 0.07 -0.04 1.41 1.43 1k78E1 GLU 101 H -0.14 0.30 -0.34 -0.55 8.60 7.88 1k78E1 GLU 101 HA -0.01 0.04 0.45 -0.75 4.29 4.02 1k78E1 GLU 101 HB2 -0.13 0.13 0.22 -0.04 2.09 2.27 1k78E1 GLU 101 HB3 0.04 -0.06 -0.00 -0.04 1.99 1.93 1k78E1 GLU 101 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 1k78E1 GLU 101 HG3 -0.07 0.42 0.21 -0.04 2.34 2.85 1k78E1 TYR 102 H -0.10 0.57 -0.05 -0.55 8.29 8.16 1k78E1 TYR 102 HA -0.04 -0.01 0.35 -0.75 4.56 4.10 1k78E1 TYR 102 HB2 -0.04 0.14 0.12 -0.04 3.06 3.23 1k78E1 TYR 102 HB3 -0.05 -0.05 -0.03 -0.04 2.98 2.81 1k78E1 TYR 102 HD2 -0.03 -0.05 -0.02 -0.04 7.15 7.01 1k78E1 TYR 102 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 1k78E1 LYS 103 H 0.06 0.46 -0.29 -0.55 8.42 8.10 1k78E1 LYS 103 HA 0.01 0.13 0.23 -0.75 4.32 3.94 1k78E1 LYS 103 HB2 0.01 0.10 0.11 -0.04 1.87 2.05 1k78E1 LYS 103 HB3 0.00 -0.02 -0.09 -0.04 1.79 1.64 1k78E1 LYS 103 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1k78E1 LYS 103 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.39 1k78E1 LYS 103 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 1k78E1 LYS 103 HD3 -0.01 0.08 -0.02 -0.04 1.68 1.68 1k78E1 LYS 103 HE2 0.01 -0.10 -0.11 -0.04 2.99 2.75 1k78E1 LYS 103 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.87 1k78E1 ARG 104 H 0.01 0.46 -0.25 -0.55 8.46 8.13 1k78E1 ARG 104 HA -0.00 -0.01 0.41 -0.75 4.34 3.98 1k78E1 ARG 104 HB2 0.01 0.12 0.24 -0.04 1.90 2.23 1k78E1 ARG 104 HB3 0.00 -0.07 -0.01 -0.04 1.80 1.68 1k78E1 ARG 104 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.63 1k78E1 ARG 104 HG3 -0.01 0.11 0.06 -0.04 1.67 1.79 1k78E1 ARG 104 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1k78E1 ARG 104 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 1k78E1 GLN 105 H 0.03 0.46 -0.35 -0.55 8.47 8.06 1k78E1 GLN 105 HA -0.00 0.01 0.50 -0.75 4.36 4.11 1k78E1 GLN 105 HB2 0.02 0.13 0.16 -0.04 2.15 2.42 1k78E1 GLN 105 HB3 -0.01 -0.11 -0.00 -0.04 2.02 1.85 1k78E1 GLN 105 HG2 0.01 -0.06 -0.00 -0.04 2.40 2.31 1k78E1 GLN 105 HG3 0.04 0.16 -0.03 -0.04 2.39 2.53 1k78E1 GLN 105 HE21 0.13 -0.05 -0.09 -0.04 6.97 6.92 1k78E1 GLN 105 HE22 0.11 0.01 -0.21 -0.04 7.69 7.57 1k78E1 ASN 106 H -0.01 0.63 -0.09 -0.55 8.53 8.52 1k78E1 ASN 106 HA -0.06 0.15 0.82 -0.75 4.76 4.92 1k78E1 ASN 106 HB2 -0.10 0.01 0.18 -0.04 2.88 2.93 1k78E1 ASN 106 HB3 -0.12 -0.16 0.11 -0.04 2.79 2.58 1k78E1 ASN 106 HD21 -0.09 -0.01 -0.09 -0.04 7.03 6.79 1k78E1 ASN 106 HD22 -0.11 0.01 -0.03 -0.04 7.74 7.57 1k78E1 PRO 107 HA -0.02 0.11 0.45 -0.51 4.44 4.46 1k78E1 PRO 107 HB2 -0.03 -0.06 0.01 -0.04 2.28 2.16 1k78E1 PRO 107 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.05 1k78E1 PRO 107 HG2 -0.02 -0.04 0.05 -0.04 2.03 1.99 1k78E1 PRO 107 HG3 -0.02 0.17 0.06 -0.04 2.03 2.21 1k78E1 PRO 107 HD2 -0.04 -0.03 0.13 -0.04 3.68 3.71 1k78E1 PRO 107 HD3 -0.03 0.29 -0.25 -0.04 3.65 3.62 1k78E1 THR 108 H -0.09 0.01 -0.48 -0.55 8.28 7.18 1k78E1 THR 108 HA -0.10 0.13 0.53 -0.75 4.39 4.20 1k78E1 THR 108 HB -0.12 -0.02 0.03 -0.04 4.32 4.17 1k78E1 THR 108 HG23 -0.26 -0.02 -0.18 -0.04 1.22 0.73 1k78E1 MET 109 H -0.17 0.31 -0.19 -0.55 8.47 7.88 1k78E1 MET 109 HA -0.46 -0.10 0.31 -0.75 4.52 3.52 1k78E1 MET 109 HB2 -0.19 -0.02 0.09 -0.04 2.15 1.99 1k78E1 MET 109 HB3 -0.13 0.15 -0.02 -0.04 2.03 2.00 1k78E1 MET 109 HG2 -0.22 0.12 -0.23 -0.04 2.63 2.25 1k78E1 MET 109 HG3 -0.30 -0.11 -0.01 -0.04 2.56 2.09 1k78E1 MET 109 HE3 -0.24 -0.01 -0.03 -0.04 2.10 1.78 1k78E1 PHE 110 H -0.54 0.00 0.15 -0.55 8.34 7.41 1k78E1 PHE 110 HA -0.15 0.31 0.73 -0.75 4.62 4.75 1k78E1 PHE 110 HB2 -1.03 -0.12 0.08 -0.04 3.15 2.04 1k78E1 PHE 110 HB3 -0.34 -0.11 0.13 -0.04 3.06 2.69 1k78E1 PHE 110 HD2 -0.13 0.01 0.01 -0.04 7.28 7.12 1k78E1 PHE 110 HE2 0.07 0.02 0.00 -0.04 7.38 7.43 1k78E1 PHE 110 HZ 0.04 0.00 0.00 -0.04 7.32 7.32 1k78E1 ALA 111 H 0.08 0.22 0.15 -0.55 8.40 8.31 1k78E1 ALA 111 HA 0.02 0.19 0.37 -0.75 4.34 4.16 1k78E1 ALA 111 HB3 0.09 0.03 0.10 -0.04 1.41 1.58 1k78E1 TRP 112 H 0.18 0.16 -0.01 -0.55 7.97 7.75 1k78E1 TRP 112 HA 0.05 0.09 0.37 -0.75 4.62 4.37 1k78E1 TRP 112 HB2 0.03 0.06 0.07 -0.04 3.23 3.35 1k78E1 TRP 112 HB3 0.02 0.01 0.10 -0.04 3.23 3.32 1k78E1 TRP 112 HD1 -0.04 -0.01 0.05 -0.04 7.22 7.18 1k78E1 TRP 112 HE1 -0.18 0.06 0.00 -0.04 10.20 10.04 1k78E1 TRP 112 HE3 0.04 -0.02 -0.31 -0.04 7.59 7.27 1k78E1 TRP 112 HZ2 0.18 0.04 -0.02 -0.04 7.44 7.61 1k78E1 TRP 112 HZ3 0.04 0.03 -0.06 -0.04 7.13 7.10 1k78E1 TRP 112 HH2 0.08 0.04 -0.03 -0.04 7.19 7.24 1k78E1 GLU 113 H -0.71 0.09 -0.74 -0.55 8.60 6.70 1k78E1 GLU 113 HA -0.37 0.09 0.52 -0.75 4.29 3.77 1k78E1 GLU 113 HB2 -0.52 0.22 0.09 -0.04 2.09 1.85 1k78E1 GLU 113 HB3 -0.45 0.03 0.05 -0.04 1.99 1.58 1k78E1 GLU 113 HG2 -1.71 0.05 -0.01 -0.04 2.34 0.63 1k78E1 GLU 113 HG3 -2.11 -0.10 -0.01 -0.04 2.34 0.08 1k78E1 ILE 114 H -0.11 0.41 -0.14 -0.55 8.25 7.87 1k78E1 ILE 114 HA -0.01 0.05 0.52 -0.75 4.18 3.98 1k78E1 ILE 114 HB 0.04 0.10 0.15 -0.04 1.89 2.15 1k78E1 ILE 114 HG12 0.07 -0.04 -0.10 -0.04 1.49 1.38 1k78E1 ILE 114 HG13 -0.06 0.24 -0.16 -0.04 1.21 1.19 1k78E1 ILE 114 HG23 0.23 -0.01 -0.09 -0.04 0.93 1.02 1k78E1 ILE 114 HD13 0.04 0.01 -0.15 -0.04 0.88 0.73 1k78E1 ARG 115 H 0.07 0.39 -0.15 -0.55 8.46 8.22 1k78E1 ARG 115 HA 0.09 0.08 0.37 -0.75 4.34 4.12 1k78E1 ARG 115 HB2 0.11 -0.00 -0.02 -0.04 1.90 1.94 1k78E1 ARG 115 HB3 0.16 0.06 0.10 -0.04 1.80 2.09 1k78E1 ARG 115 HG2 0.10 -0.01 -0.41 -0.04 1.67 1.31 1k78E1 ARG 115 HG3 0.08 0.06 -0.07 -0.04 1.67 1.70 1k78E1 ARG 115 HD2 0.08 -0.00 -0.09 -0.04 3.22 3.17 1k78E1 ARG 115 HD3 0.08 0.04 -0.07 -0.04 3.22 3.24 1k78E1 ASP 116 H 0.09 0.30 -0.36 -0.55 8.40 7.88 1k78E1 ASP 116 HA 0.08 0.09 0.43 -0.75 4.63 4.48 1k78E1 ASP 116 HB2 0.06 0.09 0.14 -0.04 2.71 2.96 1k78E1 ASP 116 HB3 0.08 -0.02 0.01 -0.04 2.70 2.73 1k78E1 ARG 117 H -0.04 0.44 -0.15 -0.55 8.46 8.15 1k78E1 ARG 117 HA -0.05 0.06 0.61 -0.75 4.34 4.21 1k78E1 ARG 117 HB2 -0.26 0.10 0.14 -0.04 1.90 1.83 1k78E1 ARG 117 HB3 -0.52 0.08 0.03 -0.04 1.80 1.34 1k78E1 ARG 117 HG2 -0.14 -0.15 0.16 -0.04 1.67 1.49 1k78E1 ARG 117 HG3 -0.22 0.03 0.05 -0.04 1.67 1.49 1k78E1 ARG 117 HD2 -1.03 0.01 -0.08 -0.04 3.22 2.08 1k78E1 ARG 117 HD3 -0.25 0.00 -0.00 -0.04 3.22 2.92 1k78E1 LEU 118 H 0.12 0.45 -0.33 -0.55 8.37 8.06 1k78E1 LEU 118 HA 0.26 0.00 0.36 -0.75 4.35 4.22 1k78E1 LEU 118 HB2 0.20 0.43 0.19 -0.04 1.64 2.42 1k78E1 LEU 118 HB3 0.10 0.11 0.00 -0.04 1.64 1.81 1k78E1 LEU 118 HG 0.05 -0.10 0.00 -0.04 1.64 1.56 1k78E1 LEU 118 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1k78E1 LEU 118 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 1k78E1 LEU 119 H 0.06 0.15 -0.85 -0.55 8.37 7.18 1k78E1 LEU 119 HA 0.05 0.21 0.70 -0.75 4.35 4.55 1k78E1 LEU 119 HB2 0.05 0.17 0.14 -0.04 1.64 1.95 1k78E1 LEU 119 HB3 0.04 -0.05 -0.02 -0.04 1.64 1.57 1k78E1 LEU 119 HG 0.05 0.05 -0.15 -0.04 1.64 1.56 1k78E1 LEU 119 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1k78E1 LEU 119 HD23 0.04 0.04 -0.20 -0.04 0.89 0.73 1k78E1 ALA 120 H 0.03 0.16 -0.02 -0.55 8.40 8.02 1k78E1 ALA 120 HA 0.02 0.08 0.52 -0.75 4.34 4.21 1k78E1 ALA 120 HB3 -0.01 -0.00 0.18 -0.04 1.41 1.54 1k78E1 GLU 121 H 0.04 0.55 0.12 -0.55 8.60 8.77 1k78E1 GLU 121 HA 0.03 0.05 0.35 -0.75 4.29 3.96 1k78E1 GLU 121 HB2 0.13 -0.01 -0.01 -0.04 2.09 2.16 1k78E1 GLU 121 HB3 0.07 -0.00 0.09 -0.04 1.99 2.11 1k78E1 GLU 121 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1k78E1 GLU 121 HG3 0.02 0.04 0.08 -0.04 2.34 2.44 1k78E1 ARG 122 H 0.04 -0.02 -1.75 -0.55 8.46 6.17 1k78E1 ARG 122 HA 0.03 0.18 0.16 -0.75 4.34 3.96 1k78E1 ARG 122 HB2 0.02 0.06 -0.28 -0.04 1.90 1.66 1k78E1 ARG 122 HB3 0.02 0.04 0.15 -0.04 1.80 1.96 1k78E1 ARG 122 HG2 0.02 -0.08 0.02 -0.04 1.67 1.59 1k78E1 ARG 122 HG3 0.02 -0.06 0.03 -0.04 1.67 1.61 1k78E1 ARG 122 HD2 0.02 0.21 0.10 -0.04 3.22 3.52 1k78E1 ARG 122 HD3 0.02 0.01 0.07 -0.04 3.22 3.28 1k78E1 VAL 123 H 0.06 0.20 -0.20 -0.55 8.24 7.75 1k78E1 VAL 123 HA 0.02 0.07 0.43 -0.75 4.13 3.90 1k78E1 VAL 123 HB 0.05 0.09 0.15 -0.04 2.12 2.36 1k78E1 VAL 123 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.76 1k78E1 VAL 123 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.86 1k78E1 CYS 124 H 0.04 0.51 0.12 -0.55 8.50 8.62 1k78E1 CYS 124 HA 0.02 0.16 0.84 -0.75 4.58 4.84 1k78E1 CYS 124 HB2 0.03 0.04 -0.09 -0.04 2.97 2.91 1k78E1 CYS 124 HB3 0.02 -0.15 -0.04 -0.04 2.97 2.76 1k78E1 ASP 125 H 0.02 0.01 0.22 -0.55 8.40 8.10 1k78E1 ASP 125 HA 0.02 0.31 0.80 -0.75 4.63 5.01 1k78E1 ASP 125 HB2 0.01 -0.20 0.14 -0.04 2.71 2.62 1k78E1 ASP 125 HB3 0.01 0.01 0.19 -0.04 2.70 2.87 1k78E1 ASN 126 H 0.02 0.21 0.15 -0.55 8.53 8.37 1k78E1 ASN 126 HA 0.03 0.12 0.31 -0.75 4.76 4.47 1k78E1 ASN 126 HB2 0.02 -0.03 0.09 -0.04 2.88 2.91 1k78E1 ASN 126 HB3 0.02 0.04 0.06 -0.04 2.79 2.87 1k78E1 ASN 126 HD21 0.02 0.04 0.04 -0.04 7.03 7.08 1k78E1 ASN 126 HD22 0.02 -0.02 0.06 -0.04 7.74 7.76 1k78E1 ASP 127 H 0.02 -0.14 -0.55 -0.55 8.40 7.18 1k78E1 ASP 127 HA 0.01 0.18 0.63 -0.75 4.63 4.70 1k78E1 ASP 127 HB2 0.01 -0.06 0.03 -0.04 2.71 2.66 1k78E1 ASP 127 HB3 0.01 0.05 0.01 -0.04 2.70 2.73 1k78E1 THR 128 H 0.02 -0.18 -0.03 -0.55 8.28 7.54 1k78E1 THR 128 HA 0.01 0.11 0.46 -0.75 4.39 4.22 1k78E1 THR 128 HB 0.02 -0.36 0.30 -0.04 4.32 4.24 1k78E1 THR 128 HG23 0.01 0.05 0.04 -0.04 1.22 1.28 1k78E1 VAL 129 H 0.02 0.67 -0.03 -0.55 8.24 8.36 1k78E1 VAL 129 HA 0.03 -0.01 0.28 -0.75 4.13 3.67 1k78E1 VAL 129 HB 0.03 0.00 -0.09 -0.04 2.12 2.02 1k78E1 VAL 129 HG13 0.05 0.01 -0.23 -0.04 0.97 0.75 1k78E1 VAL 129 HG23 0.04 -0.02 -0.26 -0.04 0.95 0.66 1k78E1 PRO 130 HA 0.02 0.06 0.49 -0.51 4.44 4.50 1k78E1 PRO 130 HB2 0.03 0.02 -0.07 -0.04 2.28 2.22 1k78E1 PRO 130 HB3 0.02 -0.11 0.03 -0.04 2.02 1.92 1k78E1 PRO 130 HG2 0.01 0.01 -0.04 -0.04 2.03 1.98 1k78E1 PRO 130 HG3 0.01 0.13 -0.04 -0.04 2.03 2.10 1k78E1 PRO 130 HD2 0.04 0.05 0.11 -0.04 3.68 3.84 1k78E1 PRO 130 HD3 0.02 0.12 0.14 -0.04 3.65 3.90 1k78E1 SER 131 H 0.03 0.03 0.15 -0.55 8.46 8.12 1k78E1 SER 131 HA 0.04 0.22 0.50 -0.75 4.49 4.50 1k78E1 SER 131 HB2 0.03 -0.02 0.17 -0.04 3.95 4.08 1k78E1 SER 131 HB3 0.02 0.16 0.13 -0.04 3.93 4.20 1k78E1 VAL 132 H 0.05 0.20 0.13 -0.55 8.24 8.07 1k78E1 VAL 132 HA 0.08 0.13 0.29 -0.75 4.13 3.87 1k78E1 VAL 132 HB 0.06 0.01 0.08 -0.04 2.12 2.23 1k78E1 VAL 132 HG13 0.11 -0.00 -0.07 -0.04 0.97 0.97 1k78E1 VAL 132 HG23 0.11 0.02 0.05 -0.04 0.95 1.09 1k78E1 SER 133 H 0.04 0.08 -0.15 -0.55 8.46 7.88 1k78E1 SER 133 HA 0.03 0.11 0.36 -0.75 4.49 4.24 1k78E1 SER 133 HB2 0.02 -0.08 0.07 -0.04 3.95 3.92 1k78E1 SER 133 HB3 0.02 0.09 -0.01 -0.04 3.93 3.99 1k78E1 SER 134 H 0.03 0.04 -0.21 -0.55 8.46 7.77 1k78E1 SER 134 HA 0.02 0.06 0.34 -0.75 4.49 4.15 1k78E1 SER 134 HB2 0.02 0.12 0.06 -0.04 3.95 4.11 1k78E1 SER 134 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 1k78E1 ILE 135 H 0.04 0.45 -0.36 -0.55 8.25 7.83 1k78E1 ILE 135 HA 0.02 0.03 0.27 -0.75 4.18 3.74 1k78E1 ILE 135 HB 0.05 0.07 0.05 -0.04 1.89 2.02 1k78E1 ILE 135 HG12 0.04 -0.02 -0.09 -0.04 1.49 1.37 1k78E1 ILE 135 HG13 0.05 0.27 -0.15 -0.04 1.21 1.33 1k78E1 ILE 135 HG23 0.04 0.00 -0.13 -0.04 0.93 0.81 1k78E1 ILE 135 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.70 1k78E1 ASN 136 H 0.03 0.47 -0.19 -0.55 8.53 8.29 1k78E1 ASN 136 HA 0.03 0.07 0.50 -0.75 4.76 4.60 1k78E1 ASN 136 HB2 0.03 0.10 0.15 -0.04 2.88 3.12 1k78E1 ASN 136 HB3 0.03 -0.02 0.03 -0.04 2.79 2.79 1k78E1 ASN 136 HD21 0.06 -0.15 -0.01 -0.04 7.03 6.89 1k78E1 ASN 136 HD22 0.04 0.00 -0.06 -0.04 7.74 7.68 1k78E1 ARG 137 H 0.02 0.45 -0.14 -0.55 8.46 8.24 1k78E1 ARG 137 HA 0.01 0.03 0.46 -0.75 4.34 4.08 1k78E1 ARG 137 HB2 0.01 0.09 0.23 -0.04 1.90 2.19 1k78E1 ARG 137 HB3 0.01 0.01 -0.04 -0.04 1.80 1.73 1k78E1 ARG 137 HG2 0.01 -0.00 -0.00 -0.04 1.67 1.63 1k78E1 ARG 137 HG3 0.01 -0.03 -0.10 -0.04 1.67 1.51 1k78E1 ARG 137 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 1k78E1 ARG 137 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1k78E1 ILE 138 H 0.01 0.81 0.04 -0.55 8.25 8.57 1k78E1 ILE 138 HA -0.00 0.04 0.18 -0.75 4.18 3.64 1k78E1 ILE 138 HB 0.00 0.12 0.01 -0.04 1.89 1.98 1k78E1 ILE 138 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.44 1k78E1 ILE 138 HG13 0.01 0.23 0.02 -0.04 1.21 1.43 1k78E1 ILE 138 HG23 -0.02 -0.01 -0.01 -0.04 0.93 0.86 1k78E1 ILE 138 HD13 0.00 -0.05 -0.15 -0.04 0.88 0.65 1k78E1 ILE 139 H 0.01 0.14 -1.24 -0.55 8.25 6.61 1k78E1 ILE 139 HA -0.00 0.14 0.79 -0.75 4.18 4.36 1k78E1 ILE 139 HB 0.01 0.11 0.09 -0.04 1.89 2.07 1k78E1 ILE 139 HG12 0.00 -0.03 -0.10 -0.04 1.49 1.32 1k78E1 ILE 139 HG13 0.01 0.30 -0.04 -0.04 1.21 1.44 1k78E1 ILE 139 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1k78E1 ILE 139 HD13 0.02 -0.05 -0.07 -0.04 0.88 0.74 1k78E1 ARG 140 H 0.01 0.42 0.07 -0.55 8.46 8.40 1k78E1 ARG 140 HA 0.00 0.22 1.02 -0.75 4.34 4.83 1k78E1 ARG 140 HB2 0.01 -0.04 0.18 -0.04 1.90 2.00 1k78E1 ARG 140 HB3 0.01 -0.01 0.07 -0.04 1.80 1.82 1k78E1 ARG 140 HG2 0.01 0.27 0.20 -0.04 1.67 2.10 1k78E1 ARG 140 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1k78E1 ARG 140 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 1k78E1 ARG 140 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1k78E1 THR 141 H 0.00 0.35 -0.38 -0.55 8.28 7.70 1k78E1 THR 141 HA -0.00 0.09 0.36 -0.75 4.39 4.09 1k78E1 THR 141 HB 0.00 -0.03 0.02 -0.04 4.32 4.27 1k78E1 THR 141 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 1k78E1 LYS 142 H -0.00 0.23 -0.25 -0.55 8.42 7.84 1k78E1 LYS 142 HA -0.01 0.09 0.43 -0.75 4.32 4.08 1k78E1 LYS 142 HB2 -0.02 -0.11 0.10 -0.04 1.87 1.80 1k78E1 LYS 142 HB3 -0.01 0.81 0.16 -0.04 1.79 2.71 1k78E1 LYS 142 HG2 -0.01 0.02 0.11 -0.04 1.46 1.53 1k78E1 LYS 142 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.42 1k78E1 LYS 142 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.58 1k78E1 LYS 142 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1k78E1 LYS 142 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1k78E1 LYS 142 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00