============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 2 0.900 30.398 48.975 1.404 -99.200 -91.000 TRP 15 1.040 34.804 56.708 19.716 -99.200 -91.000 TRP6 15 1.020 33.860 54.889 20.917 -99.200 -91.000 TYR 35 0.840 27.555 38.042 28.269 -99.200 -91.000 TRP 37 1.040 31.033 32.624 30.230 -99.200 -91.000 TRP6 37 1.020 28.718 32.974 30.546 -99.200 -91.000 PHE 41 1.000 39.667 33.863 29.055 -99.200 -91.000 PHE 42 1.000 39.657 39.854 31.766 -99.200 -91.000 PHE 45 1.000 41.792 42.886 35.235 -99.200 -91.000 HIS 63 0.900 41.641 44.757 30.222 -99.200 -91.000 PHE 71 1.000 35.019 49.507 19.204 -99.200 -91.000 HIS 77 0.900 44.320 54.131 12.253 -99.200 -91.000 PHE 85 1.000 41.251 46.462 16.190 -99.200 -91.000 HIS 92 0.900 42.910 39.684 22.834 -99.200 -91.000 HIS 97 0.900 47.144 30.086 25.127 -99.200 -91.000 PHE 103 1.000 38.418 37.840 20.086 -99.200 -91.000 HIS 116 0.900 22.628 52.869 31.385 -99.200 -91.000 HIS 117 0.900 26.771 58.829 27.416 -99.200 -91.000 PHE 118 1.000 26.242 58.324 23.076 -99.200 -91.000 PHE 122 1.000 23.361 52.738 20.026 -99.200 -91.000 TYR 130 0.840 28.682 53.338 17.123 -99.200 -91.000 HIS 143 0.900 42.865 37.687 8.774 -99.200 -91.000 TYR 145 0.840 42.533 33.730 18.154 -99.200 -91.000 HIS 146 0.900 48.997 30.942 14.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1abyB1 MET 1 HA 0.01 0.00 0.18 -0.75 4.52 3.95 1abyB1 MET 1 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.12 1abyB1 MET 1 HB3 -0.00 -0.09 0.03 -0.04 2.03 1.93 1abyB1 MET 1 HG2 -0.02 -0.07 -0.37 -0.04 2.63 2.13 1abyB1 MET 1 HG3 -0.01 0.09 -0.02 -0.04 2.56 2.57 1abyB1 MET 1 HE3 -0.04 -0.02 -0.01 -0.04 2.10 1.98 1abyB1 HIS 2 H 0.08 0.12 0.06 -0.55 8.41 8.13 1abyB1 HIS 2 HA -0.03 -0.05 0.41 -0.75 4.63 4.20 1abyB1 HIS 2 HB2 -0.02 0.01 -0.00 -0.04 3.26 3.21 1abyB1 HIS 2 HB3 -0.02 0.06 -0.03 -0.04 3.20 3.17 1abyB1 HIS 2 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.86 1abyB1 HIS 2 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.60 1abyB1 LEU 3 H -0.05 0.11 0.09 -0.55 8.37 7.98 1abyB1 LEU 3 HA -0.17 0.19 0.84 -0.75 4.35 4.46 1abyB1 LEU 3 HB2 -0.09 0.02 -0.01 -0.04 1.64 1.51 1abyB1 LEU 3 HB3 -0.11 -0.11 0.05 -0.04 1.64 1.44 1abyB1 LEU 3 HG -0.07 0.11 -0.23 -0.04 1.64 1.41 1abyB1 LEU 3 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.76 1abyB1 LEU 3 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.64 1abyB1 THR 4 H -0.16 0.09 0.16 -0.55 8.28 7.82 1abyB1 THR 4 HA -0.17 0.22 0.46 -0.75 4.39 4.14 1abyB1 THR 4 HB -0.08 0.04 0.19 -0.04 4.32 4.44 1abyB1 THR 4 HG23 -0.13 0.05 0.07 -0.04 1.22 1.17 1abyB1 PRO 5 HA -0.04 0.16 0.62 -0.51 4.44 4.67 1abyB1 PRO 5 HB2 -0.02 -0.01 0.13 -0.04 2.28 2.34 1abyB1 PRO 5 HB3 -0.02 0.09 0.11 -0.04 2.02 2.15 1abyB1 PRO 5 HG2 -0.01 0.08 0.10 -0.04 2.03 2.16 1abyB1 PRO 5 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 1abyB1 PRO 5 HD2 -0.03 0.08 0.25 -0.04 3.68 3.93 1abyB1 PRO 5 HD3 -0.04 0.20 0.21 -0.04 3.65 3.98 1abyB1 GLU 6 H -0.04 0.19 -0.02 -0.55 8.60 8.18 1abyB1 GLU 6 HA -0.03 0.13 0.36 -0.75 4.29 3.99 1abyB1 GLU 6 HB2 -0.03 0.05 0.01 -0.04 2.09 2.08 1abyB1 GLU 6 HB3 -0.02 0.06 0.08 -0.04 1.99 2.06 1abyB1 GLU 6 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 1abyB1 GLU 6 HG3 -0.03 0.07 0.01 -0.04 2.34 2.35 1abyB1 GLU 7 H -0.07 0.03 -0.54 -0.55 8.60 7.47 1abyB1 GLU 7 HA -0.07 0.11 0.50 -0.75 4.29 4.07 1abyB1 GLU 7 HB2 -0.10 -0.04 0.13 -0.04 2.09 2.04 1abyB1 GLU 7 HB3 -0.10 0.06 0.02 -0.04 1.99 1.92 1abyB1 GLU 7 HG2 -0.07 0.06 0.04 -0.04 2.34 2.32 1abyB1 GLU 7 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.18 1abyB1 LYS 8 H -0.07 0.54 -0.15 -0.55 8.42 8.18 1abyB1 LYS 8 HA -0.09 0.01 0.35 -0.75 4.32 3.84 1abyB1 LYS 8 HB2 -0.05 0.12 0.27 -0.04 1.87 2.17 1abyB1 LYS 8 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.70 1abyB1 LYS 8 HG2 -0.07 -0.05 0.01 -0.04 1.46 1.31 1abyB1 LYS 8 HG3 -0.07 0.21 -0.07 -0.04 1.46 1.49 1abyB1 LYS 8 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1abyB1 LYS 8 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 1abyB1 LYS 8 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1abyB1 LYS 8 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1abyB1 SER 9 H -0.04 0.59 -0.20 -0.55 8.46 8.26 1abyB1 SER 9 HA -0.01 0.04 0.37 -0.75 4.49 4.13 1abyB1 SER 9 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 1abyB1 SER 9 HB3 -0.02 0.04 0.11 -0.04 3.93 4.02 1abyB1 ALA 10 H -0.04 0.36 -0.33 -0.55 8.40 7.83 1abyB1 ALA 10 HA -0.01 0.03 0.46 -0.75 4.34 4.06 1abyB1 ALA 10 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 1abyB1 VAL 11 H -0.11 0.61 -0.02 -0.55 8.24 8.18 1abyB1 VAL 11 HA -0.19 0.02 0.41 -0.75 4.13 3.61 1abyB1 VAL 11 HB -0.18 0.14 0.17 -0.04 2.12 2.21 1abyB1 VAL 11 HG13 -0.30 -0.00 -0.17 -0.04 0.97 0.45 1abyB1 VAL 11 HG23 -0.60 0.02 -0.04 -0.04 0.95 0.29 1abyB1 THR 12 H -0.00 0.50 -0.14 -0.55 8.28 8.09 1abyB1 THR 12 HA 0.19 0.02 0.35 -0.75 4.39 4.20 1abyB1 THR 12 HB 0.07 -0.03 0.00 -0.04 4.32 4.33 1abyB1 THR 12 HG23 -0.01 0.04 0.04 -0.04 1.22 1.25 1abyB1 ALA 13 H 0.05 0.46 -0.21 -0.55 8.40 8.16 1abyB1 ALA 13 HA 0.06 0.00 0.37 -0.75 4.34 4.01 1abyB1 ALA 13 HB3 0.02 0.03 0.15 -0.04 1.41 1.58 1abyB1 LEU 14 H 0.10 0.53 -0.17 -0.55 8.37 8.28 1abyB1 LEU 14 HA -0.07 0.02 0.39 -0.75 4.35 3.93 1abyB1 LEU 14 HB2 0.02 0.09 0.12 -0.04 1.64 1.83 1abyB1 LEU 14 HB3 0.24 0.08 0.07 -0.04 1.64 2.00 1abyB1 LEU 14 HG -0.99 -0.04 -0.08 -0.04 1.64 0.49 1abyB1 LEU 14 HD13 -0.46 -0.01 -0.04 -0.04 0.93 0.38 1abyB1 LEU 14 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1abyB1 TRP 15 H 0.40 0.54 -0.09 -0.55 7.97 8.27 1abyB1 TRP 15 HA 0.17 -0.04 0.39 -0.75 4.62 4.38 1abyB1 TRP 15 HB2 0.21 0.11 0.11 -0.04 3.23 3.62 1abyB1 TRP 15 HB3 0.11 0.09 0.09 -0.04 3.23 3.48 1abyB1 TRP 15 HD1 0.09 0.05 -0.06 -0.04 7.22 7.26 1abyB1 TRP 15 HE1 0.12 -0.02 0.02 -0.04 10.20 10.27 1abyB1 TRP 15 HE3 0.28 0.04 -0.03 -0.04 7.59 7.85 1abyB1 TRP 15 HZ2 0.09 0.04 0.00 -0.04 7.44 7.53 1abyB1 TRP 15 HZ3 -0.05 -0.00 -0.06 -0.04 7.13 6.98 1abyB1 TRP 15 HH2 -0.15 -0.03 -0.05 -0.04 7.19 6.92 1abyB1 GLY 16 H 0.15 0.41 -0.50 -0.55 8.43 7.94 1abyB1 GLY 16 HA2 0.03 0.00 0.38 -0.51 4.01 3.91 1abyB1 GLY 16 HA3 0.06 0.07 0.29 -0.51 4.01 3.91 1abyB1 LYS 17 H 0.04 0.42 -0.23 -0.55 8.42 8.10 1abyB1 LYS 17 HA 0.05 0.08 0.65 -0.75 4.32 4.34 1abyB1 LYS 17 HB2 0.32 0.07 0.03 -0.04 1.87 2.25 1abyB1 LYS 17 HB3 0.21 -0.07 0.13 -0.04 1.79 2.02 1abyB1 LYS 17 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 1abyB1 LYS 17 HG3 0.05 0.12 0.07 -0.04 1.46 1.66 1abyB1 LYS 17 HD2 0.08 -0.00 0.01 -0.04 1.69 1.73 1abyB1 LYS 17 HD3 0.10 -0.04 0.01 -0.04 1.68 1.72 1abyB1 LYS 17 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 1abyB1 LYS 17 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1abyB1 VAL 18 H -0.16 0.36 -0.49 -0.55 8.24 7.40 1abyB1 VAL 18 HA -0.18 0.03 0.66 -0.75 4.13 3.90 1abyB1 VAL 18 HB -1.06 0.40 0.21 -0.04 2.12 1.63 1abyB1 VAL 18 HG13 -0.90 -0.07 -0.19 -0.04 0.97 -0.23 1abyB1 VAL 18 HG23 -0.12 0.02 -0.05 -0.04 0.95 0.76 1abyB1 ASN 19 H -0.31 0.17 0.08 -0.55 8.53 7.93 1abyB1 ASN 19 HA -0.15 0.21 0.78 -0.75 4.76 4.84 1abyB1 ASN 19 HB2 -0.15 0.17 0.06 -0.04 2.88 2.91 1abyB1 ASN 19 HB3 -0.23 -0.04 0.23 -0.04 2.79 2.71 1abyB1 ASN 19 HD21 -0.08 0.03 0.01 -0.04 7.03 6.95 1abyB1 ASN 19 HD22 -0.12 0.08 0.04 -0.04 7.74 7.70 1abyB1 VAL 20 H -0.15 0.38 -0.06 -0.55 8.24 7.87 1abyB1 VAL 20 HA -0.10 0.01 0.26 -0.75 4.13 3.55 1abyB1 VAL 20 HB 0.01 0.00 0.09 -0.04 2.12 2.18 1abyB1 VAL 20 HG13 0.11 0.00 -0.15 -0.04 0.97 0.90 1abyB1 VAL 20 HG23 0.06 0.05 0.00 -0.04 0.95 1.03 1abyB1 ASP 21 H -0.05 0.12 -0.20 -0.55 8.40 7.72 1abyB1 ASP 21 HA -0.02 0.07 0.32 -0.75 4.63 4.24 1abyB1 ASP 21 HB2 -0.05 -0.01 0.04 -0.04 2.71 2.65 1abyB1 ASP 21 HB3 -0.03 0.06 0.03 -0.04 2.70 2.71 1abyB1 GLU 22 H -0.10 0.19 -0.21 -0.55 8.60 7.94 1abyB1 GLU 22 HA -0.09 0.10 0.50 -0.75 4.29 4.05 1abyB1 GLU 22 HB2 -0.12 -0.04 0.10 -0.04 2.09 1.99 1abyB1 GLU 22 HB3 -0.19 0.08 0.17 -0.04 1.99 2.01 1abyB1 GLU 22 HG2 -0.17 -0.01 -0.18 -0.04 2.34 1.95 1abyB1 GLU 22 HG3 -0.11 0.00 0.03 -0.04 2.34 2.22 1abyB1 VAL 23 H -0.16 0.49 0.02 -0.55 8.24 8.04 1abyB1 VAL 23 HA -0.14 0.09 0.52 -0.75 4.13 3.85 1abyB1 VAL 23 HB -0.17 0.02 -0.03 -0.04 2.12 1.91 1abyB1 VAL 23 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.67 1abyB1 VAL 23 HG23 -0.31 0.02 -0.03 -0.04 0.95 0.59 1abyB1 GLY 24 H -0.06 0.60 -0.10 -0.55 8.43 8.32 1abyB1 GLY 24 HA2 -0.02 -0.01 0.41 -0.51 4.01 3.88 1abyB1 GLY 24 HA3 -0.02 0.17 0.11 -0.51 4.01 3.77 1abyB1 GLY 25 H -0.05 0.32 -0.38 -0.55 8.43 7.78 1abyB1 GLY 25 HA2 -0.03 0.06 0.33 -0.51 4.01 3.86 1abyB1 GLY 25 HA3 -0.04 0.13 0.29 -0.51 4.01 3.89 1abyB1 GLU 26 H -0.06 0.30 -0.26 -0.55 8.60 8.03 1abyB1 GLU 26 HA -0.05 0.06 0.45 -0.75 4.29 4.00 1abyB1 GLU 26 HB2 -0.06 0.10 0.13 -0.04 2.09 2.22 1abyB1 GLU 26 HB3 -0.07 0.05 0.11 -0.04 1.99 2.05 1abyB1 GLU 26 HG2 -0.04 -0.01 -0.08 -0.04 2.34 2.16 1abyB1 GLU 26 HG3 -0.04 -0.05 0.07 -0.04 2.34 2.27 1abyB1 ALA 27 H -0.05 0.66 -0.08 -0.55 8.40 8.38 1abyB1 ALA 27 HA -0.04 0.05 0.37 -0.75 4.34 3.95 1abyB1 ALA 27 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1abyB1 LEU 28 H -0.04 0.49 -0.27 -0.55 8.37 8.00 1abyB1 LEU 28 HA -0.04 0.02 0.40 -0.75 4.35 3.98 1abyB1 LEU 28 HB2 -0.03 0.22 0.12 -0.04 1.64 1.90 1abyB1 LEU 28 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.52 1abyB1 LEU 28 HG -0.04 -0.05 0.00 -0.04 1.64 1.51 1abyB1 LEU 28 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.77 1abyB1 LEU 28 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 1abyB1 GLY 29 H -0.04 0.37 -0.29 -0.55 8.43 7.92 1abyB1 GLY 29 HA2 -0.04 0.06 0.45 -0.51 4.01 3.97 1abyB1 GLY 29 HA3 -0.04 0.07 0.24 -0.51 4.01 3.77 1abyB1 ARG 30 H -0.05 0.59 -0.21 -0.55 8.46 8.23 1abyB1 ARG 30 HA -0.09 -0.01 0.31 -0.75 4.34 3.79 1abyB1 ARG 30 HB2 -0.06 0.15 0.14 -0.04 1.90 2.10 1abyB1 ARG 30 HB3 -0.09 -0.07 0.05 -0.04 1.80 1.65 1abyB1 ARG 30 HG2 -0.08 -0.10 0.00 -0.04 1.67 1.45 1abyB1 ARG 30 HG3 -0.06 0.45 0.13 -0.04 1.67 2.15 1abyB1 ARG 30 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.10 1abyB1 ARG 30 HD3 -0.10 -0.04 -0.01 -0.04 3.22 3.02 1abyB1 LEU 31 H -0.04 0.38 -0.27 -0.55 8.37 7.90 1abyB1 LEU 31 HA 0.07 0.02 0.33 -0.75 4.35 4.00 1abyB1 LEU 31 HB2 0.02 0.04 0.07 -0.04 1.64 1.74 1abyB1 LEU 31 HB3 -0.04 0.12 0.07 -0.04 1.64 1.75 1abyB1 LEU 31 HG 0.03 0.01 -0.31 -0.04 1.64 1.33 1abyB1 LEU 31 HD13 0.13 -0.02 -0.10 -0.04 0.93 0.90 1abyB1 LEU 31 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 1abyB1 LEU 32 H -0.08 0.40 -0.32 -0.55 8.37 7.82 1abyB1 LEU 32 HA -0.08 0.03 0.25 -0.75 4.35 3.80 1abyB1 LEU 32 HB2 -0.07 0.17 0.07 -0.04 1.64 1.77 1abyB1 LEU 32 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 1abyB1 LEU 32 HG -0.06 -0.04 -0.03 -0.04 1.64 1.47 1abyB1 LEU 32 HD13 -0.16 -0.03 -0.23 -0.04 0.93 0.47 1abyB1 LEU 32 HD23 -0.24 0.06 -0.02 -0.04 0.89 0.64 1abyB1 VAL 33 H -0.11 0.26 -0.44 -0.55 8.24 7.41 1abyB1 VAL 33 HA -0.08 0.14 0.73 -0.75 4.13 4.16 1abyB1 VAL 33 HB -0.10 0.03 0.07 -0.04 2.12 2.08 1abyB1 VAL 33 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 1abyB1 VAL 33 HG23 -0.05 0.05 -0.05 -0.04 0.95 0.85 1abyB1 VAL 34 H -0.23 0.74 0.06 -0.55 8.24 8.26 1abyB1 VAL 34 HA -0.32 0.06 0.55 -0.75 4.13 3.67 1abyB1 VAL 34 HB -0.53 0.10 0.10 -0.04 2.12 1.76 1abyB1 VAL 34 HG13 -0.85 -0.03 -0.03 -0.04 0.97 0.02 1abyB1 VAL 34 HG23 -0.21 -0.02 0.02 -0.04 0.95 0.69 1abyB1 TYR 35 H -0.35 0.53 -0.16 -0.55 8.29 7.75 1abyB1 TYR 35 HA -1.42 0.12 0.77 -0.75 4.56 3.27 1abyB1 TYR 35 HB2 -0.45 0.16 0.23 -0.04 3.06 2.95 1abyB1 TYR 35 HB3 -1.09 -0.11 0.15 -0.04 2.98 1.89 1abyB1 TYR 35 HD2 -0.22 0.01 0.01 -0.04 7.15 6.91 1abyB1 TYR 35 HE2 0.06 0.01 -0.03 -0.04 6.85 6.84 1abyB1 PRO 36 HA -0.10 0.30 0.36 -0.51 4.44 4.49 1abyB1 PRO 36 HB2 0.06 -0.03 -0.03 -0.04 2.28 2.25 1abyB1 PRO 36 HB3 -0.04 0.16 0.06 -0.04 2.02 2.16 1abyB1 PRO 36 HG2 0.27 -0.08 -0.04 -0.04 2.03 2.14 1abyB1 PRO 36 HG3 0.08 0.06 -0.01 -0.04 2.03 2.12 1abyB1 PRO 36 HD2 -0.56 0.15 -0.04 -0.04 3.68 3.19 1abyB1 PRO 36 HD3 -0.24 0.33 -0.56 -0.04 3.65 3.14 1abyB1 TRP 37 H -0.31 0.12 -0.42 -0.55 7.97 6.82 1abyB1 TRP 37 HA 0.05 0.13 0.58 -0.75 4.62 4.62 1abyB1 TRP 37 HB2 0.04 0.01 0.08 -0.04 3.23 3.32 1abyB1 TRP 37 HB3 0.05 0.02 0.06 -0.04 3.23 3.32 1abyB1 TRP 37 HD1 0.11 -0.01 -0.22 -0.04 7.22 7.06 1abyB1 TRP 37 HE1 0.05 -0.02 -0.03 -0.04 10.20 10.16 1abyB1 TRP 37 HE3 0.08 -0.01 -0.02 -0.04 7.59 7.60 1abyB1 TRP 37 HZ2 0.10 -0.01 0.01 -0.04 7.44 7.50 1abyB1 TRP 37 HZ3 0.09 0.04 0.04 -0.04 7.13 7.26 1abyB1 TRP 37 HH2 0.25 0.03 0.04 -0.04 7.19 7.47 1abyB1 THR 38 H -0.31 0.69 -0.10 -0.55 8.28 8.01 1abyB1 THR 38 HA 0.41 0.09 0.52 -0.75 4.39 4.66 1abyB1 THR 38 HB 0.31 -0.05 0.07 -0.04 4.32 4.60 1abyB1 THR 38 HG23 -0.05 -0.02 0.03 -0.04 1.22 1.15 1abyB1 GLN 39 H 0.09 0.41 -0.45 -0.55 8.47 7.97 1abyB1 GLN 39 HA 0.38 0.06 0.41 -0.75 4.36 4.45 1abyB1 GLN 39 HB2 0.09 -0.05 0.08 -0.04 2.15 2.23 1abyB1 GLN 39 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1abyB1 GLN 39 HG2 0.07 0.52 0.15 -0.04 2.40 3.11 1abyB1 GLN 39 HG3 0.06 -0.11 -0.19 -0.04 2.39 2.11 1abyB1 GLN 39 HE21 0.00 0.02 0.10 -0.04 6.97 7.05 1abyB1 GLN 39 HE22 -0.01 0.02 0.19 -0.04 7.69 7.86 1abyB1 ARG 40 H 0.08 0.32 -0.68 -0.55 8.46 7.63 1abyB1 ARG 40 HA -0.06 0.04 0.39 -0.75 4.34 3.96 1abyB1 ARG 40 HB2 -0.05 0.02 0.12 -0.04 1.90 1.95 1abyB1 ARG 40 HB3 -0.30 0.09 0.07 -0.04 1.80 1.62 1abyB1 ARG 40 HG2 -0.40 0.02 -0.10 -0.04 1.67 1.15 1abyB1 ARG 40 HG3 -0.14 -0.04 0.09 -0.04 1.67 1.53 1abyB1 ARG 40 HD2 -0.15 -0.02 0.02 -0.04 3.22 3.02 1abyB1 ARG 40 HD3 -0.08 -0.02 0.04 -0.04 3.22 3.12 1abyB1 PHE 41 H 0.08 0.42 -0.39 -0.55 8.34 7.89 1abyB1 PHE 41 HA -0.23 0.17 0.67 -0.75 4.62 4.47 1abyB1 PHE 41 HB2 -0.70 0.11 0.03 -0.04 3.15 2.56 1abyB1 PHE 41 HB3 -0.71 -0.03 0.10 -0.04 3.06 2.37 1abyB1 PHE 41 HD2 -0.04 0.16 0.09 -0.04 7.28 7.44 1abyB1 PHE 41 HE2 0.07 0.07 -0.03 -0.04 7.38 7.46 1abyB1 PHE 41 HZ 0.06 -0.06 0.05 -0.04 7.32 7.34 1abyB1 PHE 42 H 0.07 0.46 -0.45 -0.55 8.34 7.86 1abyB1 PHE 42 HA -0.37 0.22 0.95 -0.75 4.62 4.66 1abyB1 PHE 42 HB2 -0.31 0.06 0.07 -0.04 3.15 2.93 1abyB1 PHE 42 HB3 -1.40 -0.08 0.12 -0.04 3.06 1.66 1abyB1 PHE 42 HD2 -0.70 -0.01 -0.05 -0.04 7.28 6.48 1abyB1 PHE 42 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.21 1abyB1 PHE 42 HZ 0.08 -0.03 -0.08 -0.04 7.32 7.26 1abyB1 GLU 43 H -0.05 0.28 -0.26 -0.55 8.60 8.02 1abyB1 GLU 43 HA 0.04 0.10 0.31 -0.75 4.29 3.98 1abyB1 GLU 43 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 1abyB1 GLU 43 HB3 0.01 -0.02 0.05 -0.04 1.99 2.00 1abyB1 GLU 43 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.33 1abyB1 GLU 43 HG3 -0.04 0.17 0.07 -0.04 2.34 2.50 1abyB1 SER 44 H 0.04 0.11 -0.41 -0.55 8.46 7.66 1abyB1 SER 44 HA 0.09 0.10 0.41 -0.75 4.49 4.34 1abyB1 SER 44 HB2 0.10 -0.00 0.07 -0.04 3.95 4.08 1abyB1 SER 44 HB3 0.06 0.01 0.03 -0.04 3.93 3.98 1abyB1 PHE 45 H 0.30 0.60 -0.33 -0.55 8.34 8.35 1abyB1 PHE 45 HA 0.05 0.01 0.46 -0.75 4.62 4.38 1abyB1 PHE 45 HB2 0.10 0.30 0.03 -0.04 3.15 3.55 1abyB1 PHE 45 HB3 0.04 -0.10 -0.05 -0.04 3.06 2.91 1abyB1 PHE 45 HD2 0.03 -0.04 -0.17 -0.04 7.28 7.06 1abyB1 PHE 45 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 1abyB1 PHE 45 HZ -0.27 -0.02 -0.05 -0.04 7.32 6.95 1abyB1 GLY 46 H 0.16 0.34 -0.37 -0.55 8.43 8.01 1abyB1 GLY 46 HA2 0.07 0.03 0.20 -0.51 4.01 3.80 1abyB1 GLY 46 HA3 0.07 0.08 0.84 -0.51 4.01 4.49 1abyB1 ASP 47 H 0.05 0.18 0.14 -0.55 8.40 8.22 1abyB1 ASP 47 HA 0.04 0.12 0.76 -0.75 4.63 4.79 1abyB1 ASP 47 HB2 0.03 0.03 0.10 -0.04 2.71 2.83 1abyB1 ASP 47 HB3 0.02 0.03 0.17 -0.04 2.70 2.89 1abyB1 LEU 48 H 0.04 0.24 0.03 -0.55 8.37 8.13 1abyB1 LEU 48 HA 0.03 0.13 0.64 -0.75 4.35 4.40 1abyB1 LEU 48 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 1abyB1 LEU 48 HB3 0.04 0.02 0.07 -0.04 1.64 1.73 1abyB1 LEU 48 HG 0.11 -0.02 -0.64 -0.04 1.64 1.05 1abyB1 LEU 48 HD13 0.10 0.02 -0.11 -0.04 0.93 0.89 1abyB1 LEU 48 HD23 0.13 0.04 -0.17 -0.04 0.89 0.84 1abyB1 SER 49 H 0.02 0.04 -0.10 -0.55 8.46 7.88 1abyB1 SER 49 HA 0.02 0.25 0.72 -0.75 4.49 4.72 1abyB1 SER 49 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 1abyB1 SER 49 HB3 0.02 0.01 0.06 -0.04 3.93 3.97 1abyB1 THR 50 H 0.01 0.03 0.04 -0.55 8.28 7.80 1abyB1 THR 50 HA -0.00 0.36 0.90 -0.75 4.39 4.89 1abyB1 THR 50 HB -0.01 0.02 0.11 -0.04 4.32 4.41 1abyB1 THR 50 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 1abyB1 PRO 51 HA -0.03 0.13 0.42 -0.51 4.44 4.46 1abyB1 PRO 51 HB2 -0.03 0.00 0.02 -0.04 2.28 2.24 1abyB1 PRO 51 HB3 -0.04 0.08 0.06 -0.04 2.02 2.08 1abyB1 PRO 51 HG2 -0.03 0.08 0.08 -0.04 2.03 2.12 1abyB1 PRO 51 HG3 -0.03 0.14 0.06 -0.04 2.03 2.16 1abyB1 PRO 51 HD2 -0.01 0.08 0.23 -0.04 3.68 3.93 1abyB1 PRO 51 HD3 -0.01 0.28 0.20 -0.04 3.65 4.07 1abyB1 ASP 52 H -0.01 0.12 -0.27 -0.55 8.40 7.69 1abyB1 ASP 52 HA -0.02 0.12 0.41 -0.75 4.63 4.39 1abyB1 ASP 52 HB2 -0.01 -0.06 0.03 -0.04 2.71 2.63 1abyB1 ASP 52 HB3 -0.01 0.06 -0.10 -0.04 2.70 2.60 1abyB1 ALA 53 H -0.01 0.15 -0.35 -0.55 8.40 7.64 1abyB1 ALA 53 HA -0.00 0.13 0.56 -0.75 4.34 4.27 1abyB1 ALA 53 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1abyB1 VAL 54 H -0.00 0.33 -0.07 -0.55 8.24 7.94 1abyB1 VAL 54 HA 0.02 0.11 0.48 -0.75 4.13 3.98 1abyB1 VAL 54 HB -0.02 0.00 0.13 -0.04 2.12 2.19 1abyB1 VAL 54 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 1abyB1 VAL 54 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 1abyB1 MET 55 H -0.02 0.45 -0.08 -0.55 8.47 8.27 1abyB1 MET 55 HA -0.02 0.06 0.40 -0.75 4.52 4.20 1abyB1 MET 55 HB2 -0.02 0.02 0.05 -0.04 2.15 2.15 1abyB1 MET 55 HB3 -0.03 -0.03 0.02 -0.04 2.03 1.95 1abyB1 MET 55 HG2 -0.03 0.29 0.16 -0.04 2.63 3.01 1abyB1 MET 55 HG3 -0.03 -0.06 -0.01 -0.04 2.56 2.42 1abyB1 MET 55 HE3 -0.04 0.00 0.00 -0.04 2.10 2.02 1abyB1 GLY 56 H -0.01 0.17 -0.49 -0.55 8.43 7.55 1abyB1 GLY 56 HA2 -0.02 0.05 0.50 -0.51 4.01 4.03 1abyB1 GLY 56 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 1abyB1 ASN 57 H -0.01 0.24 -0.41 -0.55 8.53 7.80 1abyB1 ASN 57 HA -0.01 0.02 0.45 -0.75 4.76 4.46 1abyB1 ASN 57 HB2 0.01 0.24 0.22 -0.04 2.88 3.32 1abyB1 ASN 57 HB3 0.01 0.09 0.25 -0.04 2.79 3.09 1abyB1 ASN 57 HD21 0.04 0.56 0.19 -0.04 7.03 7.78 1abyB1 ASN 57 HD22 0.04 0.09 0.05 -0.04 7.74 7.88 1abyB1 PRO 58 HA -0.05 0.07 0.36 -0.51 4.44 4.31 1abyB1 PRO 58 HB2 -0.05 -0.01 0.11 -0.04 2.28 2.29 1abyB1 PRO 58 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 1abyB1 PRO 58 HG2 -0.02 0.01 0.14 -0.04 2.03 2.11 1abyB1 PRO 58 HG3 -0.03 0.11 0.18 -0.04 2.03 2.25 1abyB1 PRO 58 HD2 -0.03 0.06 0.26 -0.04 3.68 3.92 1abyB1 PRO 58 HD3 -0.02 0.23 0.33 -0.04 3.65 4.15 1abyB1 LYS 59 H -0.13 0.21 -0.03 -0.55 8.42 7.92 1abyB1 LYS 59 HA -0.25 0.04 0.51 -0.75 4.32 3.87 1abyB1 LYS 59 HB2 -0.41 0.12 0.14 -0.04 1.87 1.68 1abyB1 LYS 59 HB3 -1.01 -0.01 0.01 -0.04 1.79 0.73 1abyB1 LYS 59 HG2 -0.15 0.06 0.04 -0.04 1.46 1.37 1abyB1 LYS 59 HG3 -0.16 -0.06 0.04 -0.04 1.46 1.25 1abyB1 LYS 59 HD2 -0.09 -0.15 0.14 -0.04 1.69 1.55 1abyB1 LYS 59 HD3 -0.03 0.36 0.09 -0.04 1.68 2.06 1abyB1 LYS 59 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1abyB1 LYS 59 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 1abyB1 VAL 60 H -0.17 0.20 -0.19 -0.55 8.24 7.53 1abyB1 VAL 60 HA 0.04 -0.00 0.38 -0.75 4.13 3.78 1abyB1 VAL 60 HB -0.02 0.36 0.18 -0.04 2.12 2.60 1abyB1 VAL 60 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1abyB1 VAL 60 HG23 0.15 -0.03 0.04 -0.04 0.95 1.08 1abyB1 LYS 61 H -0.06 0.43 -0.20 -0.55 8.42 8.03 1abyB1 LYS 61 HA -0.03 -0.02 0.32 -0.75 4.32 3.84 1abyB1 LYS 61 HB2 -0.05 0.12 0.10 -0.04 1.87 2.01 1abyB1 LYS 61 HB3 -0.03 -0.06 -0.05 -0.04 1.79 1.60 1abyB1 LYS 61 HG2 -0.03 -0.08 0.01 -0.04 1.46 1.32 1abyB1 LYS 61 HG3 -0.04 0.22 -0.10 -0.04 1.46 1.50 1abyB1 LYS 61 HD2 -0.03 -0.00 -0.06 -0.04 1.69 1.55 1abyB1 LYS 61 HD3 -0.03 -0.08 -0.02 -0.04 1.68 1.50 1abyB1 LYS 61 HE2 -0.03 -0.06 -0.00 -0.04 2.99 2.86 1abyB1 LYS 61 HE3 -0.03 0.21 0.00 -0.04 2.99 3.14 1abyB1 ALA 62 H -0.07 0.49 -0.10 -0.55 8.40 8.18 1abyB1 ALA 62 HA -0.01 -0.00 0.50 -0.75 4.34 4.07 1abyB1 ALA 62 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 1abyB1 HIS 63 H 0.02 0.69 -0.06 -0.55 8.41 8.52 1abyB1 HIS 63 HA 0.07 -0.03 0.38 -0.75 4.63 4.30 1abyB1 HIS 63 HB2 0.12 0.01 0.10 -0.04 3.26 3.45 1abyB1 HIS 63 HB3 0.12 0.17 0.13 -0.04 3.20 3.58 1abyB1 HIS 63 HD2 0.19 -0.03 0.07 -0.04 6.97 7.16 1abyB1 HIS 63 HE1 0.38 0.01 -0.05 -0.04 7.75 8.04 1abyB1 GLY 64 H 0.01 0.51 -0.33 -0.55 8.43 8.06 1abyB1 GLY 64 HA2 -0.14 -0.02 0.41 -0.51 4.01 3.76 1abyB1 GLY 64 HA3 -0.05 0.16 -0.01 -0.51 4.01 3.61 1abyB1 LYS 65 H -0.01 0.51 -0.14 -0.55 8.42 8.22 1abyB1 LYS 65 HA 0.02 0.00 0.36 -0.75 4.32 3.94 1abyB1 LYS 65 HB2 0.02 0.15 0.08 -0.04 1.87 2.08 1abyB1 LYS 65 HB3 0.03 -0.07 -0.04 -0.04 1.79 1.66 1abyB1 LYS 65 HG2 -0.01 -0.11 0.06 -0.04 1.46 1.37 1abyB1 LYS 65 HG3 -0.01 0.25 0.14 -0.04 1.46 1.80 1abyB1 LYS 65 HD2 0.01 0.01 0.01 -0.04 1.69 1.69 1abyB1 LYS 65 HD3 0.00 -0.09 0.01 -0.04 1.68 1.56 1abyB1 LYS 65 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 1abyB1 LYS 65 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1abyB1 LYS 66 H 0.01 0.36 -0.31 -0.55 8.42 7.93 1abyB1 LYS 66 HA 0.06 0.02 0.42 -0.75 4.32 4.07 1abyB1 LYS 66 HB2 0.06 0.25 0.17 -0.04 1.87 2.31 1abyB1 LYS 66 HB3 0.10 -0.04 -0.04 -0.04 1.79 1.77 1abyB1 LYS 66 HG2 0.08 -0.04 0.01 -0.04 1.46 1.47 1abyB1 LYS 66 HG3 0.08 0.09 0.02 -0.04 1.46 1.61 1abyB1 LYS 66 HD2 0.23 0.02 0.00 -0.04 1.69 1.91 1abyB1 LYS 66 HD3 0.14 -0.02 -0.02 -0.04 1.68 1.73 1abyB1 LYS 66 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.01 1abyB1 LYS 66 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.97 1abyB1 VAL 67 H -0.11 0.55 -0.03 -0.55 8.24 8.10 1abyB1 VAL 67 HA 0.05 0.02 0.41 -0.75 4.13 3.85 1abyB1 VAL 67 HB -0.07 0.07 0.21 -0.04 2.12 2.29 1abyB1 VAL 67 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.89 1abyB1 VAL 67 HG23 -0.39 0.15 0.06 -0.04 0.95 0.73 1abyB1 LEU 68 H 0.04 0.71 -0.04 -0.55 8.37 8.54 1abyB1 LEU 68 HA 0.21 -0.02 0.32 -0.75 4.35 4.11 1abyB1 LEU 68 HB2 0.09 0.18 0.15 -0.04 1.64 2.01 1abyB1 LEU 68 HB3 0.24 -0.05 0.04 -0.04 1.64 1.83 1abyB1 LEU 68 HG 0.03 0.02 -0.01 -0.04 1.64 1.64 1abyB1 LEU 68 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 1abyB1 LEU 68 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.05 1abyB1 GLY 69 H 0.12 0.36 -0.67 -0.55 8.43 7.69 1abyB1 GLY 69 HA2 0.17 -0.01 0.52 -0.51 4.01 4.18 1abyB1 GLY 69 HA3 0.11 0.10 0.33 -0.51 4.01 4.04 1abyB1 ALA 70 H 0.15 0.61 -0.02 -0.55 8.40 8.59 1abyB1 ALA 70 HA 0.10 0.02 0.41 -0.75 4.34 4.12 1abyB1 ALA 70 HB3 0.24 0.05 0.14 -0.04 1.41 1.79 1abyB1 PHE 71 H 0.31 0.31 -0.34 -0.55 8.34 8.07 1abyB1 PHE 71 HA 0.11 0.01 0.35 -0.75 4.62 4.34 1abyB1 PHE 71 HB2 0.03 0.06 0.06 -0.04 3.15 3.27 1abyB1 PHE 71 HB3 -0.04 0.12 0.05 -0.04 3.06 3.16 1abyB1 PHE 71 HD2 -0.41 0.03 -0.15 -0.04 7.28 6.70 1abyB1 PHE 71 HE2 -0.15 -0.00 -0.07 -0.04 7.38 7.12 1abyB1 PHE 71 HZ 0.00 -0.04 -0.09 -0.04 7.32 7.16 1abyB1 SER 72 H 0.24 0.52 -0.15 -0.55 8.46 8.52 1abyB1 SER 72 HA -0.23 0.00 0.33 -0.75 4.49 3.84 1abyB1 SER 72 HB2 0.22 0.12 0.09 -0.04 3.95 4.34 1abyB1 SER 72 HB3 0.29 -0.03 0.07 -0.04 3.93 4.22 1abyB1 ASP 73 H 0.06 0.31 -0.64 -0.55 8.40 7.58 1abyB1 ASP 73 HA 0.03 0.05 0.47 -0.75 4.63 4.42 1abyB1 ASP 73 HB2 0.02 0.10 0.13 -0.04 2.71 2.92 1abyB1 ASP 73 HB3 -0.11 0.09 0.12 -0.04 2.70 2.76 1abyB1 GLY 74 H -0.04 0.52 0.02 -0.55 8.43 8.38 1abyB1 GLY 74 HA2 -0.13 0.00 0.24 -0.51 4.01 3.61 1abyB1 GLY 74 HA3 0.03 0.02 0.28 -0.51 4.01 3.83 1abyB1 LEU 75 H -0.21 0.46 -0.46 -0.55 8.37 7.62 1abyB1 LEU 75 HA -0.17 -0.00 0.40 -0.75 4.35 3.82 1abyB1 LEU 75 HB2 -0.30 0.12 0.04 -0.04 1.64 1.46 1abyB1 LEU 75 HB3 -0.20 -0.05 -0.02 -0.04 1.64 1.32 1abyB1 LEU 75 HG -0.42 0.13 -0.08 -0.04 1.64 1.23 1abyB1 LEU 75 HD13 -0.80 -0.01 -0.09 -0.04 0.93 -0.02 1abyB1 LEU 75 HD23 -0.19 -0.03 -0.09 -0.04 0.89 0.55 1abyB1 ALA 76 H -0.13 0.42 -0.27 -0.55 8.40 7.87 1abyB1 ALA 76 HA -0.17 0.00 0.52 -0.75 4.34 3.94 1abyB1 ALA 76 HB3 -0.26 -0.00 0.16 -0.04 1.41 1.27 1abyB1 HIS 77 H -0.09 0.40 -0.56 -0.55 8.41 7.62 1abyB1 HIS 77 HA -0.05 0.09 0.70 -0.75 4.63 4.62 1abyB1 HIS 77 HB2 -0.13 0.03 0.04 -0.04 3.26 3.16 1abyB1 HIS 77 HB3 -0.08 -0.07 0.08 -0.04 3.20 3.09 1abyB1 HIS 77 HD2 -0.04 -0.04 -0.03 -0.04 6.97 6.82 1abyB1 HIS 77 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.57 1abyB1 LEU 78 H -0.06 0.28 -0.23 -0.55 8.37 7.82 1abyB1 LEU 78 HA -0.04 0.17 0.33 -0.75 4.35 4.06 1abyB1 LEU 78 HB2 -0.07 0.19 0.12 -0.04 1.64 1.85 1abyB1 LEU 78 HB3 -0.04 -0.05 -0.04 -0.04 1.64 1.46 1abyB1 LEU 78 HG -0.06 -0.07 0.07 -0.04 1.64 1.54 1abyB1 LEU 78 HD13 -0.12 0.02 0.02 -0.04 0.93 0.81 1abyB1 LEU 78 HD23 -0.09 -0.00 0.02 -0.04 0.89 0.77 1abyB1 ASP 79 H -0.00 0.12 -0.37 -0.55 8.40 7.60 1abyB1 ASP 79 HA -0.00 0.18 0.79 -0.75 4.63 4.84 1abyB1 ASP 79 HB2 0.00 0.01 0.04 -0.04 2.71 2.72 1abyB1 ASP 79 HB3 0.00 0.01 0.17 -0.04 2.70 2.84 1abyB1 ASN 80 H 0.00 0.44 -0.49 -0.55 8.53 7.94 1abyB1 ASN 80 HA -0.01 0.04 0.53 -0.75 4.76 4.56 1abyB1 ASN 80 HB2 -0.01 0.16 -0.14 -0.04 2.88 2.86 1abyB1 ASN 80 HB3 -0.01 0.05 0.02 -0.04 2.79 2.81 1abyB1 ASN 80 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.93 1abyB1 ASN 80 HD22 -0.06 0.09 -0.01 -0.04 7.74 7.71 1abyB1 LEU 81 H 0.01 0.22 0.06 -0.55 8.37 8.11 1abyB1 LEU 81 HA 0.02 0.20 0.57 -0.75 4.35 4.38 1abyB1 LEU 81 HB2 0.03 0.03 0.07 -0.04 1.64 1.72 1abyB1 LEU 81 HB3 0.18 -0.01 -0.01 -0.04 1.64 1.76 1abyB1 LEU 81 HG 0.01 0.05 -0.01 -0.04 1.64 1.65 1abyB1 LEU 81 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.76 1abyB1 LEU 81 HD23 0.12 0.02 -0.03 -0.04 0.89 0.96 1abyB1 LYS 82 H 0.02 0.11 -0.08 -0.55 8.42 7.91 1abyB1 LYS 82 HA 0.11 0.14 0.43 -0.75 4.32 4.24 1abyB1 LYS 82 HB2 0.02 -0.02 0.07 -0.04 1.87 1.89 1abyB1 LYS 82 HB3 0.11 0.07 -0.02 -0.04 1.79 1.90 1abyB1 LYS 82 HG2 -0.08 0.08 0.05 -0.04 1.46 1.46 1abyB1 LYS 82 HG3 -0.05 -0.06 0.04 -0.04 1.46 1.34 1abyB1 LYS 82 HD2 -0.26 0.05 0.01 -0.04 1.69 1.44 1abyB1 LYS 82 HD3 -0.28 0.05 0.00 -0.04 1.68 1.41 1abyB1 LYS 82 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 1abyB1 LYS 82 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1abyB1 GLY 83 H -0.01 0.12 -0.24 -0.55 8.43 7.76 1abyB1 GLY 83 HA2 -0.01 0.09 0.47 -0.51 4.01 4.06 1abyB1 GLY 83 HA3 -0.04 0.07 0.26 -0.51 4.01 3.79 1abyB1 THR 84 H -0.12 0.17 -0.58 -0.55 8.28 7.20 1abyB1 THR 84 HA -0.27 0.16 0.77 -0.75 4.39 4.29 1abyB1 THR 84 HB -0.70 0.07 0.05 -0.04 4.32 3.70 1abyB1 THR 84 HG23 -0.56 -0.02 -0.09 -0.04 1.22 0.51 1abyB1 PHE 85 H -0.01 0.36 -0.08 -0.55 8.34 8.05 1abyB1 PHE 85 HA -0.02 0.11 0.83 -0.75 4.62 4.78 1abyB1 PHE 85 HB2 -0.04 0.11 -0.02 -0.04 3.15 3.15 1abyB1 PHE 85 HB3 -0.06 -0.06 0.07 -0.04 3.06 2.98 1abyB1 PHE 85 HD2 -0.08 0.07 0.04 -0.04 7.28 7.26 1abyB1 PHE 85 HE2 -0.14 -0.03 -0.05 -0.04 7.38 7.12 1abyB1 PHE 85 HZ -0.26 -0.01 -0.02 -0.04 7.32 6.98 1abyB1 ALA 86 H 0.03 0.20 -0.44 -0.55 8.40 7.63 1abyB1 ALA 86 HA 0.11 0.12 0.48 -0.75 4.34 4.29 1abyB1 ALA 86 HB3 0.04 0.06 0.06 -0.04 1.41 1.53 1abyB1 THR 87 H 0.03 0.21 -0.08 -0.55 8.28 7.89 1abyB1 THR 87 HA 0.04 0.10 0.45 -0.75 4.39 4.22 1abyB1 THR 87 HB 0.03 -0.01 0.07 -0.04 4.32 4.38 1abyB1 THR 87 HG23 0.04 0.01 -0.19 -0.04 1.22 1.04 1abyB1 LEU 88 H 0.10 0.11 -0.28 -0.55 8.37 7.75 1abyB1 LEU 88 HA 0.17 0.04 0.38 -0.75 4.35 4.19 1abyB1 LEU 88 HB2 0.24 0.03 0.06 -0.04 1.64 1.93 1abyB1 LEU 88 HB3 0.15 0.03 -0.01 -0.04 1.64 1.78 1abyB1 LEU 88 HG 0.14 -0.01 0.04 -0.04 1.64 1.76 1abyB1 LEU 88 HD13 0.38 0.01 0.02 -0.04 0.93 1.29 1abyB1 LEU 88 HD23 0.18 0.00 -0.00 -0.04 0.89 1.03 1abyB1 SER 89 H 0.15 0.36 -0.33 -0.55 8.46 8.09 1abyB1 SER 89 HA 0.23 0.22 0.54 -0.75 4.49 4.73 1abyB1 SER 89 HB2 0.18 0.20 0.22 -0.04 3.95 4.52 1abyB1 SER 89 HB3 0.15 0.03 0.24 -0.04 3.93 4.31 1abyB1 GLU 90 H 0.09 0.60 -0.01 -0.55 8.60 8.74 1abyB1 GLU 90 HA 0.03 0.06 0.34 -0.75 4.29 3.96 1abyB1 GLU 90 HB2 0.05 0.11 0.24 -0.04 2.09 2.44 1abyB1 GLU 90 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 1abyB1 GLU 90 HG2 0.05 0.01 0.10 -0.04 2.34 2.46 1abyB1 GLU 90 HG3 0.06 -0.00 0.14 -0.04 2.34 2.49 1abyB1 LEU 91 H 0.08 0.52 -0.28 -0.55 8.37 8.15 1abyB1 LEU 91 HA -0.02 -0.03 0.37 -0.75 4.35 3.91 1abyB1 LEU 91 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 1abyB1 LEU 91 HB3 0.10 0.07 0.14 -0.04 1.64 1.91 1abyB1 LEU 91 HG -0.14 0.01 -0.34 -0.04 1.64 1.13 1abyB1 LEU 91 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.83 1abyB1 LEU 91 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 1abyB1 HIS 92 H 0.25 0.62 -0.03 -0.55 8.41 8.71 1abyB1 HIS 92 HA 0.03 -0.03 0.48 -0.75 4.63 4.35 1abyB1 HIS 92 HB2 0.28 0.23 0.20 -0.04 3.26 3.94 1abyB1 HIS 92 HB3 0.47 -0.04 -0.00 -0.04 3.20 3.59 1abyB1 HIS 92 HD2 0.22 -0.03 -0.02 -0.04 6.97 7.09 1abyB1 HIS 92 HE1 0.05 -0.05 -0.01 -0.04 7.75 7.70 1abyB1 CYS 93 H -0.13 0.48 -0.26 -0.55 8.50 8.03 1abyB1 CYS 93 HA -0.67 0.07 0.62 -0.75 4.58 3.85 1abyB1 CYS 93 HB2 -1.88 -0.03 -0.00 -0.04 2.97 1.02 1abyB1 CYS 93 HB3 -0.41 0.07 0.14 -0.04 2.97 2.73 1abyB1 ASP 94 H -0.15 0.55 0.16 -0.55 8.40 8.42 1abyB1 ASP 94 HA -0.04 0.06 0.35 -0.75 4.63 4.24 1abyB1 ASP 94 HB2 -0.03 0.05 0.16 -0.04 2.71 2.85 1abyB1 ASP 94 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1abyB1 LYS 95 H -0.13 0.32 0.10 -0.55 8.42 8.16 1abyB1 LYS 95 HA -0.17 0.09 0.63 -0.75 4.32 4.12 1abyB1 LYS 95 HB2 -0.08 -0.09 0.16 -0.04 1.87 1.81 1abyB1 LYS 95 HB3 -0.13 0.08 0.14 -0.04 1.79 1.84 1abyB1 LYS 95 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.38 1abyB1 LYS 95 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.31 1abyB1 LYS 95 HD2 -0.11 0.04 -0.22 -0.04 1.69 1.36 1abyB1 LYS 95 HD3 -0.09 0.03 -0.00 -0.04 1.68 1.57 1abyB1 LYS 95 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1abyB1 LYS 95 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.84 1abyB1 LEU 96 H -0.22 0.38 0.03 -0.55 8.37 8.01 1abyB1 LEU 96 HA -0.22 0.17 0.73 -0.75 4.35 4.28 1abyB1 LEU 96 HB2 -0.20 0.02 0.14 -0.04 1.64 1.56 1abyB1 LEU 96 HB3 -0.18 -0.03 0.03 -0.04 1.64 1.42 1abyB1 LEU 96 HG -0.21 -0.02 -0.09 -0.04 1.64 1.29 1abyB1 LEU 96 HD13 -0.46 -0.03 -0.07 -0.04 0.93 0.33 1abyB1 LEU 96 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 1abyB1 HIS 97 H -0.21 0.32 -0.15 -0.55 8.41 7.82 1abyB1 HIS 97 HA 0.04 0.12 0.35 -0.75 4.63 4.38 1abyB1 HIS 97 HB2 0.10 0.14 0.15 -0.04 3.26 3.62 1abyB1 HIS 97 HB3 0.06 -0.12 0.17 -0.04 3.20 3.27 1abyB1 HIS 97 HD2 0.02 -0.05 -0.10 -0.04 6.97 6.79 1abyB1 HIS 97 HE1 -0.03 0.00 0.06 -0.04 7.75 7.73 1abyB1 VAL 98 H 0.17 0.49 0.08 -0.55 8.24 8.43 1abyB1 VAL 98 HA 0.07 0.09 0.66 -0.75 4.13 4.19 1abyB1 VAL 98 HB 0.29 0.01 0.03 -0.04 2.12 2.42 1abyB1 VAL 98 HG13 -0.08 -0.01 -0.26 -0.04 0.97 0.58 1abyB1 VAL 98 HG23 -0.33 -0.00 -0.10 -0.04 0.95 0.47 1abyB1 ASP 99 H 0.08 0.15 0.18 -0.55 8.40 8.26 1abyB1 ASP 99 HA -0.05 0.16 0.50 -0.75 4.63 4.49 1abyB1 ASP 99 HB2 0.04 0.11 0.16 -0.04 2.71 2.98 1abyB1 ASP 99 HB3 -0.01 -0.09 0.17 -0.04 2.70 2.72 1abyB1 PRO 100 HA -1.77 0.09 0.46 -0.51 4.44 2.71 1abyB1 PRO 100 HB2 -0.40 0.01 0.02 -0.04 2.28 1.87 1abyB1 PRO 100 HB3 -0.63 0.07 0.15 -0.04 2.02 1.57 1abyB1 PRO 100 HG2 -0.72 0.07 0.11 -0.04 2.03 1.44 1abyB1 PRO 100 HG3 -1.69 0.14 0.10 -0.04 2.03 0.54 1abyB1 PRO 100 HD2 -0.27 0.05 0.22 -0.04 3.68 3.63 1abyB1 PRO 100 HD3 -0.26 0.27 0.33 -0.04 3.65 3.95 1abyB1 GLU 101 H -0.24 0.11 -0.54 -0.55 8.60 7.39 1abyB1 GLU 101 HA -0.11 0.12 0.51 -0.75 4.29 4.05 1abyB1 GLU 101 HB2 -0.07 0.01 -0.02 -0.04 2.09 1.97 1abyB1 GLU 101 HB3 -0.04 0.02 0.02 -0.04 1.99 1.94 1abyB1 GLU 101 HG2 -0.10 -0.02 -0.01 -0.04 2.34 2.17 1abyB1 GLU 101 HG3 -0.05 0.03 0.00 -0.04 2.34 2.28 1abyB1 ASN 102 H -0.23 0.48 -0.28 -0.55 8.53 7.95 1abyB1 ASN 102 HA 0.02 0.09 0.59 -0.75 4.76 4.71 1abyB1 ASN 102 HB2 -0.06 0.17 0.01 -0.04 2.88 2.96 1abyB1 ASN 102 HB3 0.08 -0.02 0.06 -0.04 2.79 2.87 1abyB1 ASN 102 HD21 0.16 -0.02 0.07 -0.04 7.03 7.19 1abyB1 ASN 102 HD22 -0.01 0.17 0.14 -0.04 7.74 8.00 1abyB1 PHE 103 H -0.20 0.34 -0.43 -0.55 8.34 7.49 1abyB1 PHE 103 HA -0.05 0.07 0.43 -0.75 4.62 4.31 1abyB1 PHE 103 HB2 -0.09 0.22 0.15 -0.04 3.15 3.39 1abyB1 PHE 103 HB3 -0.09 -0.07 0.02 -0.04 3.06 2.88 1abyB1 PHE 103 HD2 -0.11 0.06 -0.04 -0.04 7.28 7.15 1abyB1 PHE 103 HE2 -0.09 0.04 -0.24 -0.04 7.38 7.05 1abyB1 PHE 103 HZ 0.08 0.05 -0.08 -0.04 7.32 7.33 1abyB1 ARG 104 H 0.06 0.26 -0.27 -0.55 8.46 7.96 1abyB1 ARG 104 HA 0.06 0.04 0.33 -0.75 4.34 4.02 1abyB1 ARG 104 HB2 0.02 -0.01 0.05 -0.04 1.90 1.91 1abyB1 ARG 104 HB3 0.03 0.04 0.07 -0.04 1.80 1.90 1abyB1 ARG 104 HG2 -0.01 0.13 0.09 -0.04 1.67 1.84 1abyB1 ARG 104 HG3 -0.02 -0.01 -0.06 -0.04 1.67 1.54 1abyB1 ARG 104 HD2 -0.01 0.02 0.01 -0.04 3.22 3.21 1abyB1 ARG 104 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 1abyB1 LEU 105 H -0.01 0.23 -0.57 -0.55 8.37 7.48 1abyB1 LEU 105 HA -0.16 0.04 0.34 -0.75 4.35 3.82 1abyB1 LEU 105 HB2 -0.09 0.19 0.07 -0.04 1.64 1.78 1abyB1 LEU 105 HB3 -0.51 -0.01 0.01 -0.04 1.64 1.08 1abyB1 LEU 105 HG -0.07 0.02 0.11 -0.04 1.64 1.66 1abyB1 LEU 105 HD13 -0.13 0.00 0.03 -0.04 0.93 0.79 1abyB1 LEU 105 HD23 -0.38 -0.01 -0.03 -0.04 0.89 0.43 1abyB1 LEU 106 H 0.05 0.39 -0.20 -0.55 8.37 8.06 1abyB1 LEU 106 HA 0.05 0.05 0.50 -0.75 4.35 4.21 1abyB1 LEU 106 HB2 0.07 0.03 0.08 -0.04 1.64 1.78 1abyB1 LEU 106 HB3 0.05 0.15 0.13 -0.04 1.64 1.93 1abyB1 LEU 106 HG 0.02 -0.02 -0.17 -0.04 1.64 1.43 1abyB1 LEU 106 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1abyB1 LEU 106 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 1abyB1 GLY 107 H 0.05 0.39 -0.14 -0.55 8.43 8.18 1abyB1 GLY 107 HA2 0.06 -0.00 0.35 -0.51 4.01 3.91 1abyB1 GLY 107 HA3 0.07 0.09 0.27 -0.51 4.01 3.94 1abyB1 LYS 108 H 0.05 0.51 -0.26 -0.55 8.42 8.17 1abyB1 LYS 108 HA 0.07 -0.00 0.32 -0.75 4.32 3.96 1abyB1 LYS 108 HB2 0.09 0.18 0.14 -0.04 1.87 2.24 1abyB1 LYS 108 HB3 0.11 -0.04 -0.01 -0.04 1.79 1.80 1abyB1 LYS 108 HG2 0.06 -0.07 0.02 -0.04 1.46 1.43 1abyB1 LYS 108 HG3 0.04 0.26 0.03 -0.04 1.46 1.75 1abyB1 LYS 108 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.70 1abyB1 LYS 108 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.64 1abyB1 LYS 108 HE2 -0.03 -0.02 -0.12 -0.04 2.99 2.78 1abyB1 LYS 108 HE3 0.09 0.03 -0.01 -0.04 2.99 3.05 1abyB1 VAL 109 H 0.08 0.43 -0.24 -0.55 8.24 7.95 1abyB1 VAL 109 HA 0.03 0.02 0.42 -0.75 4.13 3.85 1abyB1 VAL 109 HB 0.04 0.11 0.13 -0.04 2.12 2.37 1abyB1 VAL 109 HG13 -0.02 -0.03 0.01 -0.04 0.97 0.89 1abyB1 VAL 109 HG23 0.17 0.06 -0.01 -0.04 0.95 1.14 1abyB1 LEU 110 H 0.00 0.46 -0.25 -0.55 8.37 8.03 1abyB1 LEU 110 HA -0.06 0.00 0.43 -0.75 4.35 3.97 1abyB1 LEU 110 HB2 -0.08 0.06 0.08 -0.04 1.64 1.65 1abyB1 LEU 110 HB3 -0.04 0.16 0.16 -0.04 1.64 1.88 1abyB1 LEU 110 HG -0.10 -0.03 -0.16 -0.04 1.64 1.31 1abyB1 LEU 110 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.77 1abyB1 LEU 110 HD23 -0.65 -0.00 -0.05 -0.04 0.89 0.14 1abyB1 VAL 111 H 0.02 0.55 -0.08 -0.55 8.24 8.18 1abyB1 VAL 111 HA -0.06 0.00 0.40 -0.75 4.13 3.72 1abyB1 VAL 111 HB 0.07 0.15 0.13 -0.04 2.12 2.43 1abyB1 VAL 111 HG13 0.21 -0.01 -0.11 -0.04 0.97 1.02 1abyB1 VAL 111 HG23 0.17 0.02 -0.03 -0.04 0.95 1.07 1abyB1 CYS 112 H -0.02 0.43 -0.21 -0.55 8.50 8.15 1abyB1 CYS 112 HA -0.06 0.03 0.40 -0.75 4.58 4.20 1abyB1 CYS 112 HB2 -0.03 0.11 0.11 -0.04 2.97 3.11 1abyB1 CYS 112 HB3 -0.06 -0.04 -0.01 -0.04 2.97 2.83 1abyB1 VAL 113 H -0.08 0.46 -0.26 -0.55 8.24 7.81 1abyB1 VAL 113 HA -0.03 0.03 0.51 -0.75 4.13 3.89 1abyB1 VAL 113 HB -0.07 0.11 0.22 -0.04 2.12 2.33 1abyB1 VAL 113 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.74 1abyB1 VAL 113 HG23 -0.05 0.03 -0.02 -0.04 0.95 0.86 1abyB1 LEU 114 H -0.18 0.63 -0.04 -0.55 8.37 8.23 1abyB1 LEU 114 HA -0.08 -0.01 0.40 -0.75 4.35 3.92 1abyB1 LEU 114 HB2 -0.51 0.12 0.14 -0.04 1.64 1.36 1abyB1 LEU 114 HB3 -0.19 -0.03 -0.02 -0.04 1.64 1.35 1abyB1 LEU 114 HG -0.07 0.09 0.05 -0.04 1.64 1.68 1abyB1 LEU 114 HD13 -0.15 -0.02 -0.08 -0.04 0.93 0.64 1abyB1 LEU 114 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.96 1abyB1 ALA 115 H -0.46 0.49 -0.26 -0.55 8.40 7.62 1abyB1 ALA 115 HA -0.37 0.03 0.40 -0.75 4.34 3.64 1abyB1 ALA 115 HB3 -0.19 0.03 0.06 -0.04 1.41 1.28 1abyB1 HIS 116 H -0.02 0.44 -0.24 -0.55 8.41 8.05 1abyB1 HIS 116 HA -0.06 0.00 0.50 -0.75 4.63 4.31 1abyB1 HIS 116 HB2 -0.08 0.07 0.16 -0.04 3.26 3.37 1abyB1 HIS 116 HB3 -0.09 0.09 0.20 -0.04 3.20 3.35 1abyB1 HIS 116 HD2 -0.04 -0.02 0.05 -0.04 6.97 6.92 1abyB1 HIS 116 HE1 -0.05 -0.03 -0.03 -0.04 7.75 7.59 1abyB1 HIS 117 H -0.08 0.54 -0.11 -0.55 8.41 8.21 1abyB1 HIS 117 HA -0.39 0.04 0.49 -0.75 4.63 4.02 1abyB1 HIS 117 HB2 -0.35 -0.05 0.08 -0.04 3.26 2.90 1abyB1 HIS 117 HB3 -0.56 0.04 0.15 -0.04 3.20 2.78 1abyB1 HIS 117 HD2 -0.31 -0.01 0.04 -0.04 6.97 6.64 1abyB1 HIS 117 HE1 -0.34 0.14 -0.02 -0.04 7.75 7.49 1abyB1 PHE 118 H -0.21 0.70 -0.02 -0.55 8.34 8.26 1abyB1 PHE 118 HA -0.27 0.09 0.56 -0.75 4.62 4.25 1abyB1 PHE 118 HB2 0.02 0.15 0.02 -0.04 3.15 3.30 1abyB1 PHE 118 HB3 0.05 -0.17 -0.10 -0.04 3.06 2.80 1abyB1 PHE 118 HD2 -0.08 0.03 -0.01 -0.04 7.28 7.18 1abyB1 PHE 118 HE2 -0.00 -0.03 -0.07 -0.04 7.38 7.23 1abyB1 PHE 118 HZ 0.01 0.02 -0.24 -0.04 7.32 7.07 1abyB1 GLY 119 H -0.00 0.54 -0.24 -0.55 8.43 8.18 1abyB1 GLY 119 HA2 0.04 0.15 0.35 -0.51 4.01 4.05 1abyB1 GLY 119 HA3 0.01 -0.07 0.33 -0.51 4.01 3.77 1abyB1 LYS 120 H 0.04 0.12 0.21 -0.55 8.42 8.23 1abyB1 LYS 120 HA 0.06 0.05 0.30 -0.75 4.32 3.98 1abyB1 LYS 120 HB2 0.03 -0.02 0.04 -0.04 1.87 1.89 1abyB1 LYS 120 HB3 0.03 -0.01 0.14 -0.04 1.79 1.91 1abyB1 LYS 120 HG2 0.04 -0.10 0.15 -0.04 1.46 1.51 1abyB1 LYS 120 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.36 1abyB1 LYS 120 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1abyB1 LYS 120 HD3 0.00 0.00 0.08 -0.04 1.68 1.73 1abyB1 LYS 120 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1abyB1 LYS 120 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 1abyB1 GLU 121 H 0.09 0.40 -0.11 -0.55 8.60 8.43 1abyB1 GLU 121 HA 0.04 -0.01 0.37 -0.75 4.29 3.94 1abyB1 GLU 121 HB2 0.17 0.17 0.02 -0.04 2.09 2.41 1abyB1 GLU 121 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.92 1abyB1 GLU 121 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 1abyB1 GLU 121 HG3 0.06 0.01 0.08 -0.04 2.34 2.44 1abyB1 PHE 122 H 0.25 0.47 -0.71 -0.55 8.34 7.80 1abyB1 PHE 122 HA 0.01 -0.00 0.48 -0.75 4.62 4.35 1abyB1 PHE 122 HB2 0.14 -0.05 -0.08 -0.04 3.15 3.12 1abyB1 PHE 122 HB3 0.07 0.12 0.12 -0.04 3.06 3.33 1abyB1 PHE 122 HD2 0.01 0.01 -0.09 -0.04 7.28 7.16 1abyB1 PHE 122 HE2 -0.16 -0.03 -0.07 -0.04 7.38 7.08 1abyB1 PHE 122 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1abyB1 THR 123 H -0.06 0.36 -0.17 -0.55 8.28 7.86 1abyB1 THR 123 HA -0.01 0.18 0.37 -0.75 4.39 4.18 1abyB1 THR 123 HB -0.04 -0.02 0.15 -0.04 4.32 4.38 1abyB1 THR 123 HG23 -0.01 0.04 0.04 -0.04 1.22 1.26 1abyB1 PRO 124 HA -0.04 0.10 0.46 -0.51 4.44 4.45 1abyB1 PRO 124 HB2 -0.02 0.02 0.12 -0.04 2.28 2.36 1abyB1 PRO 124 HB3 -0.01 0.03 0.08 -0.04 2.02 2.09 1abyB1 PRO 124 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1abyB1 PRO 124 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1abyB1 PRO 124 HD2 -0.02 0.09 0.23 -0.04 3.68 3.94 1abyB1 PRO 124 HD3 0.00 0.21 0.19 -0.04 3.65 4.01 1abyB1 PRO 125 HA -0.05 0.07 0.42 -0.51 4.44 4.37 1abyB1 PRO 125 HB2 -0.05 0.04 -0.02 -0.04 2.28 2.20 1abyB1 PRO 125 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 1abyB1 PRO 125 HG2 -0.03 0.08 0.05 -0.04 2.03 2.09 1abyB1 PRO 125 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 1abyB1 PRO 125 HD2 -0.05 0.06 -0.00 -0.04 3.68 3.64 1abyB1 PRO 125 HD3 -0.03 0.15 0.16 -0.04 3.65 3.90 1abyB1 VAL 126 H -0.13 0.16 -0.39 -0.55 8.24 7.33 1abyB1 VAL 126 HA -0.08 0.01 0.48 -0.75 4.13 3.78 1abyB1 VAL 126 HB -0.29 0.13 0.04 -0.04 2.12 1.96 1abyB1 VAL 126 HG13 -0.14 0.01 -0.09 -0.04 0.97 0.71 1abyB1 VAL 126 HG23 -0.07 0.01 0.04 -0.04 0.95 0.89 1abyB1 GLN 127 H -0.29 0.45 -0.31 -0.55 8.47 7.77 1abyB1 GLN 127 HA -0.39 0.05 0.48 -0.75 4.36 3.74 1abyB1 GLN 127 HB2 -0.19 0.09 -0.01 -0.04 2.15 2.00 1abyB1 GLN 127 HB3 -0.08 0.10 0.15 -0.04 2.02 2.14 1abyB1 GLN 127 HG2 0.08 -0.04 -0.39 -0.04 2.40 2.01 1abyB1 GLN 127 HG3 0.25 -0.05 -0.02 -0.04 2.39 2.53 1abyB1 GLN 127 HE21 0.12 -0.02 -0.04 -0.04 6.97 6.98 1abyB1 GLN 127 HE22 0.11 0.07 -0.05 -0.04 7.69 7.78 1abyB1 ALA 128 H -0.06 0.52 -0.10 -0.55 8.40 8.22 1abyB1 ALA 128 HA 0.02 0.03 0.40 -0.75 4.34 4.04 1abyB1 ALA 128 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 1abyB1 ALA 129 H -0.04 0.46 -0.21 -0.55 8.40 8.07 1abyB1 ALA 129 HA -0.08 0.00 0.41 -0.75 4.34 3.92 1abyB1 ALA 129 HB3 -0.13 0.03 0.12 -0.04 1.41 1.39 1abyB1 TYR 130 H 0.12 0.44 -0.21 -0.55 8.29 8.09 1abyB1 TYR 130 HA 0.09 -0.06 0.29 -0.75 4.56 4.14 1abyB1 TYR 130 HB2 0.14 0.20 0.19 -0.04 3.06 3.54 1abyB1 TYR 130 HB3 0.24 -0.05 0.01 -0.04 2.98 3.14 1abyB1 TYR 130 HD2 0.12 0.13 0.05 -0.04 7.15 7.41 1abyB1 TYR 130 HE2 0.18 0.01 -0.02 -0.04 6.85 6.97 1abyB1 GLN 131 H 0.13 0.51 -0.30 -0.55 8.47 8.27 1abyB1 GLN 131 HA 0.14 -0.03 0.36 -0.75 4.36 4.08 1abyB1 GLN 131 HB2 0.06 0.15 0.11 -0.04 2.15 2.42 1abyB1 GLN 131 HB3 0.06 -0.05 -0.02 -0.04 2.02 1.97 1abyB1 GLN 131 HG2 0.13 0.23 -0.02 -0.04 2.40 2.70 1abyB1 GLN 131 HG3 0.08 -0.05 -0.07 -0.04 2.39 2.30 1abyB1 GLN 131 HE21 0.11 -0.02 -0.05 -0.04 6.97 6.97 1abyB1 GLN 131 HE22 0.15 0.02 -0.06 -0.04 7.69 7.75 1abyB1 LYS 132 H 0.03 0.50 -0.26 -0.55 8.42 8.13 1abyB1 LYS 132 HA 0.01 0.04 0.47 -0.75 4.32 4.09 1abyB1 LYS 132 HB2 -0.04 0.23 0.21 -0.04 1.87 2.23 1abyB1 LYS 132 HB3 -0.03 -0.07 -0.10 -0.04 1.79 1.55 1abyB1 LYS 132 HG2 -0.01 0.06 0.03 -0.04 1.46 1.49 1abyB1 LYS 132 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 1abyB1 LYS 132 HD2 -0.06 -0.11 0.02 -0.04 1.69 1.51 1abyB1 LYS 132 HD3 -0.06 0.04 -0.12 -0.04 1.68 1.50 1abyB1 LYS 132 HE2 -0.04 0.16 0.06 -0.04 2.99 3.13 1abyB1 LYS 132 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1abyB1 VAL 133 H -0.00 0.39 -0.11 -0.55 8.24 7.97 1abyB1 VAL 133 HA -0.06 0.02 0.35 -0.75 4.13 3.69 1abyB1 VAL 133 HB 0.13 0.11 0.17 -0.04 2.12 2.50 1abyB1 VAL 133 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 1abyB1 VAL 133 HG23 -0.19 0.05 -0.05 -0.04 0.95 0.72 1abyB1 VAL 134 H 0.18 0.58 0.01 -0.55 8.24 8.46 1abyB1 VAL 134 HA 0.11 -0.03 0.35 -0.75 4.13 3.81 1abyB1 VAL 134 HB 0.15 -0.09 0.09 -0.04 2.12 2.23 1abyB1 VAL 134 HG13 0.34 0.05 0.05 -0.04 0.97 1.37 1abyB1 VAL 134 HG23 0.12 0.05 -0.10 -0.04 0.95 0.97 1abyB1 ALA 135 H 0.04 0.45 -0.50 -0.55 8.40 7.84 1abyB1 ALA 135 HA 0.01 0.01 0.59 -0.75 4.34 4.21 1abyB1 ALA 135 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 1abyB1 GLY 136 H -0.03 0.50 -0.12 -0.55 8.43 8.23 1abyB1 GLY 136 HA2 -0.04 0.08 0.56 -0.51 4.01 4.10 1abyB1 GLY 136 HA3 -0.05 0.09 0.37 -0.51 4.01 3.90 1abyB1 VAL 137 H -0.14 0.59 0.06 -0.55 8.24 8.20 1abyB1 VAL 137 HA -0.36 0.01 0.36 -0.75 4.13 3.39 1abyB1 VAL 137 HB -0.24 0.05 0.09 -0.04 2.12 1.98 1abyB1 VAL 137 HG13 -0.80 -0.01 -0.15 -0.04 0.97 -0.02 1abyB1 VAL 137 HG23 -0.56 0.04 -0.03 -0.04 0.95 0.36 1abyB1 ALA 138 H -0.11 0.48 -0.26 -0.55 8.40 7.96 1abyB1 ALA 138 HA -0.20 0.02 0.40 -0.75 4.34 3.80 1abyB1 ALA 138 HB3 0.05 0.03 0.02 -0.04 1.41 1.46 1abyB1 ASN 139 H -0.06 0.27 -0.59 -0.55 8.53 7.60 1abyB1 ASN 139 HA 0.01 0.08 0.50 -0.75 4.76 4.59 1abyB1 ASN 139 HB2 -0.03 0.28 0.24 -0.04 2.88 3.33 1abyB1 ASN 139 HB3 -0.05 -0.05 -0.07 -0.04 2.79 2.59 1abyB1 ASN 139 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.91 1abyB1 ASN 139 HD22 -0.01 0.28 0.07 -0.04 7.74 8.04 1abyB1 ALA 140 H -0.08 0.46 -0.10 -0.55 8.40 8.13 1abyB1 ALA 140 HA -0.00 0.05 0.51 -0.75 4.34 4.14 1abyB1 ALA 140 HB3 0.06 0.01 -0.10 -0.04 1.41 1.34 1abyB1 LEU 141 H -0.17 0.49 -0.14 -0.55 8.37 8.00 1abyB1 LEU 141 HA 0.02 0.08 0.42 -0.75 4.35 4.11 1abyB1 LEU 141 HB2 -0.56 0.13 0.13 -0.04 1.64 1.30 1abyB1 LEU 141 HB3 -0.56 0.06 0.03 -0.04 1.64 1.13 1abyB1 LEU 141 HG -0.54 0.02 0.00 -0.04 1.64 1.08 1abyB1 LEU 141 HD13 -0.17 0.01 -0.07 -0.04 0.93 0.66 1abyB1 LEU 141 HD23 -1.23 -0.01 -0.05 -0.04 0.89 -0.44 1abyB1 ALA 142 H 0.10 0.20 -0.76 -0.55 8.40 7.40 1abyB1 ALA 142 HA 0.14 0.11 0.72 -0.75 4.34 4.57 1abyB1 ALA 142 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 1abyB1 HIS 143 H 0.28 0.29 -0.43 -0.55 8.41 8.01 1abyB1 HIS 143 HA 0.10 0.19 0.71 -0.75 4.63 4.88 1abyB1 HIS 143 HB2 0.07 0.11 0.16 -0.04 3.26 3.56 1abyB1 HIS 143 HB3 0.09 -0.00 0.06 -0.04 3.20 3.31 1abyB1 HIS 143 HD2 0.05 0.05 0.09 -0.04 6.97 7.12 1abyB1 HIS 143 HE1 0.03 -0.05 -0.00 -0.04 7.75 7.68 1abyB1 LYS 144 H 0.26 0.12 -0.09 -0.55 8.42 8.16 1abyB1 LYS 144 HA 0.04 0.20 0.74 -0.75 4.32 4.55 1abyB1 LYS 144 HB2 0.14 -0.07 0.01 -0.04 1.87 1.90 1abyB1 LYS 144 HB3 0.10 -0.01 0.09 -0.04 1.79 1.93 1abyB1 LYS 144 HG2 0.05 0.01 0.08 -0.04 1.46 1.56 1abyB1 LYS 144 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1abyB1 LYS 144 HD2 -0.03 0.07 -0.31 -0.04 1.69 1.38 1abyB1 LYS 144 HD3 0.12 0.01 -0.00 -0.04 1.68 1.76 1abyB1 LYS 144 HE2 0.08 0.00 -0.04 -0.04 2.99 2.99 1abyB1 LYS 144 HE3 0.05 -0.07 0.01 -0.04 2.99 2.94 1abyB1 TYR 145 H 0.38 0.13 -0.60 -0.55 8.29 7.66 1abyB1 TYR 145 HA 0.01 0.05 0.57 -0.75 4.56 4.44 1abyB1 TYR 145 HB2 0.06 0.14 0.01 -0.04 3.06 3.23 1abyB1 TYR 145 HB3 0.01 -0.02 -0.06 -0.04 2.98 2.87 1abyB1 TYR 145 HD2 0.06 -0.10 -0.08 -0.04 7.15 6.99 1abyB1 TYR 145 HE2 0.15 0.15 0.03 -0.04 6.85 7.13 1abyB1 HIS 146 H -0.33 0.29 0.02 -0.55 8.41 7.85 1abyB1 HIS 146 HA 0.05 0.17 0.40 -0.75 4.63 4.49 1abyB1 HIS 146 HB2 0.01 -0.03 0.01 -0.04 3.26 3.21 1abyB1 HIS 146 HB3 0.01 0.15 -0.31 -0.04 3.20 3.01 1abyB1 HIS 146 HD2 -0.00 -0.02 0.00 -0.04 6.97 6.90 1abyB1 HIS 146 HE1 -0.04 -0.02 0.04 -0.04 7.75 7.69