============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 5 1.000 4.701 49.346 0.865 -99.200 -91.000 TRP 7 1.040 -3.663 42.961 6.610 -99.200 -91.000 TRP6 7 1.020 -4.866 44.939 7.140 -99.200 -91.000 PHE 11 1.000 -9.267 37.552 14.029 -99.200 -91.000 HIS 14 0.900 -7.868 41.344 25.711 -99.200 -91.000 PHE 15 1.000 -10.300 33.792 27.494 -99.200 -91.000 PHE 16 1.000 -11.026 41.083 31.544 -99.200 -91.000 TYR 30 0.840 -0.168 49.865 5.380 -99.200 -91.000 PHE 38 1.000 -16.859 42.864 17.179 -99.200 -91.000 TYR 45 0.840 -15.616 44.839 12.462 -99.200 -91.000 TYR 58 0.840 -17.421 45.518 2.639 -99.200 -91.000 TRP 59 1.040 -15.126 44.463 6.787 -99.200 -91.000 TRP6 59 1.020 -13.121 44.746 7.972 -99.200 -91.000 TYR 76 0.840 -11.223 33.372 18.084 -99.200 -91.000 HIS 79 0.900 -14.097 25.628 20.835 -99.200 -91.000 TYR 81 0.840 -9.862 29.876 29.916 -99.200 -91.000 PHE 87 1.000 -2.681 22.436 25.443 -99.200 -91.000 TYR 100 0.840 24.484 31.835 42.125 -99.200 -91.000 HIS 109 0.900 36.168 41.894 53.757 -99.200 -91.000 HIS 110 0.900 31.002 45.432 49.107 -99.200 -91.000 PHE 120 1.000 9.500 30.929 37.890 -99.200 -91.000 TYR 121 0.840 3.531 28.508 31.865 -99.200 -91.000 TRP 129 1.040 16.938 37.042 49.105 -99.200 -91.000 TRP6 129 1.020 18.647 35.489 49.224 -99.200 -91.000 PHE 130 1.000 11.798 34.571 55.403 -99.200 -91.000 TRP 151 1.040 4.681 27.298 25.853 -99.200 -91.000 TRP6 151 1.020 2.492 27.806 26.597 -99.200 -91.000 PHE 153 1.000 7.005 33.296 32.803 -99.200 -91.000 TYR 169 0.840 22.677 35.910 55.065 -99.200 -91.000 HIS 175 0.900 5.535 28.399 40.191 -99.200 -91.000 TRP 186 1.040 25.768 31.051 51.248 -99.200 -91.000 TRP6 186 1.020 26.499 32.923 52.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlhE1 THR 3 HA 0.01 -0.15 0.23 -0.75 4.39 3.72 1dlhE1 THR 3 HB -0.00 0.03 0.06 -0.04 4.32 4.37 1dlhE1 THR 3 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 1dlhE1 ARG 4 H 0.02 -0.01 0.06 -0.55 8.46 7.98 1dlhE1 ARG 4 HA 0.02 0.05 0.37 -0.75 4.34 4.03 1dlhE1 ARG 4 HB2 0.06 0.14 0.11 -0.04 1.90 2.17 1dlhE1 ARG 4 HB3 0.05 -0.04 0.16 -0.04 1.80 1.94 1dlhE1 ARG 4 HG2 0.04 -0.01 0.06 -0.04 1.67 1.72 1dlhE1 ARG 4 HG3 0.03 -0.02 0.12 -0.04 1.67 1.76 1dlhE1 ARG 4 HD2 0.02 -0.11 0.07 -0.04 3.22 3.16 1dlhE1 ARG 4 HD3 0.04 0.07 -0.01 -0.04 3.22 3.29 1dlhE1 PRO 5 HA -0.10 0.12 0.66 -0.51 4.44 4.60 1dlhE1 PRO 5 HB2 -0.17 0.00 -0.03 -0.04 2.28 2.04 1dlhE1 PRO 5 HB3 -0.14 0.02 0.13 -0.04 2.02 1.98 1dlhE1 PRO 5 HG2 0.12 0.01 0.07 -0.04 2.03 2.18 1dlhE1 PRO 5 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 1dlhE1 PRO 5 HD2 0.13 0.07 0.18 -0.04 3.68 4.02 1dlhE1 PRO 5 HD3 0.06 0.07 0.21 -0.04 3.65 3.95 1dlhE1 ARG 6 H -0.30 0.13 0.17 -0.55 8.46 7.90 1dlhE1 ARG 6 HA -0.07 0.24 0.98 -0.75 4.34 4.73 1dlhE1 ARG 6 HB2 -0.14 -0.04 0.03 -0.04 1.90 1.71 1dlhE1 ARG 6 HB3 -0.05 -0.02 -0.00 -0.04 1.80 1.68 1dlhE1 ARG 6 HG2 -0.07 0.07 -0.23 -0.04 1.67 1.40 1dlhE1 ARG 6 HG3 -0.05 -0.01 -0.06 -0.04 1.67 1.51 1dlhE1 ARG 6 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1dlhE1 ARG 6 HD3 0.01 0.01 -0.05 -0.04 3.22 3.16 1dlhE1 PHE 7 H 0.15 0.27 0.11 -0.55 8.34 8.31 1dlhE1 PHE 7 HA 0.03 0.09 0.90 -0.75 4.62 4.89 1dlhE1 PHE 7 HB2 0.13 0.01 0.08 -0.04 3.15 3.33 1dlhE1 PHE 7 HB3 0.27 -0.01 0.00 -0.04 3.06 3.28 1dlhE1 PHE 7 HD2 0.19 -0.01 -0.10 -0.04 7.28 7.32 1dlhE1 PHE 7 HE2 0.10 0.01 -0.09 -0.04 7.38 7.35 1dlhE1 PHE 7 HZ 0.06 -0.01 -0.06 -0.04 7.32 7.27 1dlhE1 LEU 8 H 0.01 0.15 0.16 -0.55 8.37 8.14 1dlhE1 LEU 8 HA 0.17 0.23 1.10 -0.75 4.35 5.09 1dlhE1 LEU 8 HB2 0.01 0.02 -0.08 -0.04 1.64 1.55 1dlhE1 LEU 8 HB3 -0.05 -0.07 0.17 -0.04 1.64 1.65 1dlhE1 LEU 8 HG 0.01 0.06 -0.22 -0.04 1.64 1.45 1dlhE1 LEU 8 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1dlhE1 LEU 8 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 1dlhE1 TRP 9 H 0.30 0.31 0.24 -0.55 7.97 8.27 1dlhE1 TRP 9 HA 0.20 0.15 0.94 -0.75 4.62 5.15 1dlhE1 TRP 9 HB2 0.19 -0.01 -0.01 -0.04 3.23 3.36 1dlhE1 TRP 9 HB3 0.12 0.01 0.10 -0.04 3.23 3.42 1dlhE1 TRP 9 HD1 0.09 -0.00 -0.15 -0.04 7.22 7.12 1dlhE1 TRP 9 HE1 0.10 -0.02 -0.12 -0.04 10.20 10.12 1dlhE1 TRP 9 HE3 0.26 0.01 0.02 -0.04 7.59 7.83 1dlhE1 TRP 9 HZ2 0.18 -0.01 -0.03 -0.04 7.44 7.54 1dlhE1 TRP 9 HZ3 0.12 -0.04 -0.10 -0.04 7.13 7.07 1dlhE1 TRP 9 HH2 0.16 -0.05 -0.04 -0.04 7.19 7.22 1dlhE1 GLN 10 H -1.05 0.49 0.33 -0.55 8.47 7.69 1dlhE1 GLN 10 HA -0.23 0.13 0.83 -0.75 4.36 4.34 1dlhE1 GLN 10 HB2 -0.17 0.01 -0.33 -0.04 2.15 1.62 1dlhE1 GLN 10 HB3 -0.28 -0.05 -0.02 -0.04 2.02 1.63 1dlhE1 GLN 10 HG2 -0.13 -0.04 -0.12 -0.04 2.40 2.07 1dlhE1 GLN 10 HG3 -0.09 0.03 0.04 -0.04 2.39 2.33 1dlhE1 GLN 10 HE21 -0.05 0.02 -0.07 -0.04 6.97 6.83 1dlhE1 GLN 10 HE22 -0.06 -0.02 -0.08 -0.04 7.69 7.50 1dlhE1 LEU 11 H -0.17 0.29 0.18 -0.55 8.37 8.12 1dlhE1 LEU 11 HA -0.32 0.25 1.01 -0.75 4.35 4.54 1dlhE1 LEU 11 HB2 -0.04 0.00 -0.09 -0.04 1.64 1.47 1dlhE1 LEU 11 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 1dlhE1 LEU 11 HG -0.42 0.03 -0.36 -0.04 1.64 0.85 1dlhE1 LEU 11 HD13 -0.14 0.02 -0.06 -0.04 0.93 0.70 1dlhE1 LEU 11 HD23 0.32 -0.01 -0.07 -0.04 0.89 1.09 1dlhE1 LYS 12 H -0.27 0.67 0.33 -0.55 8.42 8.59 1dlhE1 LYS 12 HA -0.01 0.22 1.10 -0.75 4.32 4.87 1dlhE1 LYS 12 HB2 -0.08 -0.06 0.08 -0.04 1.87 1.77 1dlhE1 LYS 12 HB3 -0.01 0.05 -0.06 -0.04 1.79 1.72 1dlhE1 LYS 12 HG2 -0.05 0.10 -0.27 -0.04 1.46 1.20 1dlhE1 LYS 12 HG3 -0.12 -0.08 -0.34 -0.04 1.46 0.88 1dlhE1 LYS 12 HD2 -0.05 -0.03 -0.11 -0.04 1.69 1.46 1dlhE1 LYS 12 HD3 -0.02 0.02 -0.09 -0.04 1.68 1.55 1dlhE1 LYS 12 HE2 -0.03 0.03 -0.09 -0.04 2.99 2.86 1dlhE1 LYS 12 HE3 -0.07 -0.02 -0.14 -0.04 2.99 2.72 1dlhE1 PHE 13 H 0.32 0.28 0.18 -0.55 8.34 8.57 1dlhE1 PHE 13 HA 0.03 0.20 1.07 -0.75 4.62 5.17 1dlhE1 PHE 13 HB2 0.16 0.01 0.18 -0.04 3.15 3.46 1dlhE1 PHE 13 HB3 -0.06 -0.02 0.02 -0.04 3.06 2.96 1dlhE1 PHE 13 HD2 -0.07 0.00 -0.01 -0.04 7.28 7.16 1dlhE1 PHE 13 HE2 -0.06 0.02 -0.08 -0.04 7.38 7.23 1dlhE1 PHE 13 HZ -0.04 0.01 -0.07 -0.04 7.32 7.17 1dlhE1 GLU 14 H 0.10 0.64 0.30 -0.55 8.60 9.10 1dlhE1 GLU 14 HA 0.04 0.19 1.07 -0.75 4.29 4.84 1dlhE1 GLU 14 HB2 -0.30 0.03 -0.13 -0.04 2.09 1.65 1dlhE1 GLU 14 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.91 1dlhE1 GLU 14 HG2 0.05 0.05 0.00 -0.04 2.34 2.40 1dlhE1 GLU 14 HG3 0.18 -0.04 0.09 -0.04 2.34 2.53 1dlhE1 CYS 15 H -0.13 0.25 0.15 -0.55 8.50 8.23 1dlhE1 CYS 15 HA -0.17 0.31 0.94 -0.75 4.58 4.91 1dlhE1 CYS 15 HB2 -0.10 0.01 0.12 -0.04 2.97 2.96 1dlhE1 CYS 15 HB3 -0.54 0.02 -0.09 -0.04 2.97 2.31 1dlhE1 HIS 16 H -0.18 0.47 0.28 -0.55 8.41 8.44 1dlhE1 HIS 16 HA -0.30 0.12 0.74 -0.75 4.63 4.44 1dlhE1 HIS 16 HB2 -0.06 -0.06 0.11 -0.04 3.26 3.21 1dlhE1 HIS 16 HB3 -0.38 0.06 -0.03 -0.04 3.20 2.80 1dlhE1 HIS 16 HD2 -0.08 0.03 -0.06 -0.04 6.97 6.81 1dlhE1 HIS 16 HE1 0.00 -0.01 -0.11 -0.04 7.75 7.59 1dlhE1 PHE 17 H -0.17 0.17 0.16 -0.55 8.34 7.94 1dlhE1 PHE 17 HA -0.01 0.20 0.97 -0.75 4.62 5.02 1dlhE1 PHE 17 HB2 -0.05 -0.12 0.12 -0.04 3.15 3.06 1dlhE1 PHE 17 HB3 -0.20 0.53 0.14 -0.04 3.06 3.48 1dlhE1 PHE 17 HD2 -0.02 0.07 -0.01 -0.04 7.28 7.29 1dlhE1 PHE 17 HE2 0.05 -0.04 -0.20 -0.04 7.38 7.15 1dlhE1 PHE 17 HZ 0.07 0.01 -0.14 -0.04 7.32 7.22 1dlhE1 PHE 18 H 0.35 0.93 0.29 -0.55 8.34 9.36 1dlhE1 PHE 18 HA 0.07 0.03 0.86 -0.75 4.62 4.82 1dlhE1 PHE 18 HB2 0.03 0.09 0.07 -0.04 3.15 3.30 1dlhE1 PHE 18 HB3 0.03 -0.06 0.06 -0.04 3.06 3.04 1dlhE1 PHE 18 HD2 0.02 0.07 -0.21 -0.04 7.28 7.12 1dlhE1 PHE 18 HE2 -0.00 -0.02 -0.13 -0.04 7.38 7.19 1dlhE1 PHE 18 HZ -0.06 -0.03 -0.11 -0.04 7.32 7.07 1dlhE1 ASN 19 H 0.13 0.10 0.11 -0.55 8.53 8.32 1dlhE1 ASN 19 HA 0.07 -0.01 0.31 -0.75 4.76 4.38 1dlhE1 ASN 19 HB2 0.09 -0.06 -0.14 -0.04 2.88 2.73 1dlhE1 ASN 19 HB3 0.07 0.25 -0.14 -0.04 2.79 2.94 1dlhE1 ASN 19 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 1dlhE1 ASN 19 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1dlhE1 GLY 20 H 0.06 0.15 -0.55 -0.55 8.43 7.54 1dlhE1 GLY 20 HA2 0.02 -0.02 0.26 -0.51 4.01 3.75 1dlhE1 GLY 20 HA3 -0.01 0.11 0.88 -0.51 4.01 4.48 1dlhE1 THR 21 H -0.07 0.08 0.09 -0.55 8.28 7.83 1dlhE1 THR 21 HA -0.17 0.21 0.78 -0.75 4.39 4.46 1dlhE1 THR 21 HB -0.20 -0.03 0.00 -0.04 4.32 4.05 1dlhE1 THR 21 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 1dlhE1 GLU 22 H 0.00 0.04 -0.02 -0.55 8.60 8.07 1dlhE1 GLU 22 HA 0.03 -0.04 0.49 -0.75 4.29 4.01 1dlhE1 GLU 22 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 1dlhE1 GLU 22 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 1dlhE1 GLU 22 HG2 0.01 -0.13 0.16 -0.04 2.34 2.34 1dlhE1 GLU 22 HG3 0.02 0.07 0.10 -0.04 2.34 2.49 1dlhE1 ARG 23 H 0.07 0.08 0.19 -0.55 8.46 8.25 1dlhE1 ARG 23 HA 0.06 -0.07 0.40 -0.75 4.34 3.98 1dlhE1 ARG 23 HB2 0.03 -0.06 -0.52 -0.04 1.90 1.31 1dlhE1 ARG 23 HB3 0.18 0.04 0.10 -0.04 1.80 2.08 1dlhE1 ARG 23 HG2 -0.12 0.01 -0.13 -0.04 1.67 1.39 1dlhE1 ARG 23 HG3 -0.08 -0.01 -0.01 -0.04 1.67 1.53 1dlhE1 ARG 23 HD2 -0.23 -0.00 -0.06 -0.04 3.22 2.88 1dlhE1 ARG 23 HD3 -0.17 0.01 -0.10 -0.04 3.22 2.92 1dlhE1 VAL 24 H 0.11 0.27 0.27 -0.55 8.24 8.34 1dlhE1 VAL 24 HA 0.11 0.35 0.79 -0.75 4.13 4.62 1dlhE1 VAL 24 HB 0.11 -0.05 0.06 -0.04 2.12 2.20 1dlhE1 VAL 24 HG13 -0.07 -0.03 -0.16 -0.04 0.97 0.66 1dlhE1 VAL 24 HG23 0.30 0.03 -0.13 -0.04 0.95 1.10 1dlhE1 ARG 25 H 0.06 0.37 0.23 -0.55 8.46 8.57 1dlhE1 ARG 25 HA 0.10 0.13 0.97 -0.75 4.34 4.79 1dlhE1 ARG 25 HB2 0.21 0.05 -0.09 -0.04 1.90 2.03 1dlhE1 ARG 25 HB3 0.29 -0.04 0.15 -0.04 1.80 2.17 1dlhE1 ARG 25 HG2 0.10 0.05 -0.24 -0.04 1.67 1.54 1dlhE1 ARG 25 HG3 0.04 -0.08 0.06 -0.04 1.67 1.65 1dlhE1 ARG 25 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.08 1dlhE1 ARG 25 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 1dlhE1 LEU 26 H 0.13 0.13 0.19 -0.55 8.37 8.26 1dlhE1 LEU 26 HA 0.13 0.29 0.86 -0.75 4.35 4.87 1dlhE1 LEU 26 HB2 0.16 -0.03 -0.03 -0.04 1.64 1.71 1dlhE1 LEU 26 HB3 0.25 -0.04 0.01 -0.04 1.64 1.81 1dlhE1 LEU 26 HG 0.18 -0.01 -0.15 -0.04 1.64 1.62 1dlhE1 LEU 26 HD13 0.22 0.01 -0.17 -0.04 0.93 0.95 1dlhE1 LEU 26 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1dlhE1 LEU 27 H 0.15 0.37 0.20 -0.55 8.37 8.54 1dlhE1 LEU 27 HA 0.06 0.25 1.00 -0.75 4.35 4.90 1dlhE1 LEU 27 HB2 0.16 0.00 -0.27 -0.04 1.64 1.48 1dlhE1 LEU 27 HB3 0.18 -0.03 0.14 -0.04 1.64 1.89 1dlhE1 LEU 27 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 1dlhE1 LEU 27 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.85 1dlhE1 LEU 27 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.79 1dlhE1 GLU 28 H 0.07 0.69 0.38 -0.55 8.60 9.19 1dlhE1 GLU 28 HA -0.15 0.35 1.19 -0.75 4.29 4.92 1dlhE1 GLU 28 HB2 0.05 -0.02 0.03 -0.04 2.09 2.12 1dlhE1 GLU 28 HB3 0.08 -0.08 0.23 -0.04 1.99 2.19 1dlhE1 GLU 28 HG2 -0.08 -0.02 -0.31 -0.04 2.34 1.90 1dlhE1 GLU 28 HG3 -0.62 0.05 -0.08 -0.04 2.34 1.66 1dlhE1 ARG 29 H -0.18 0.67 0.38 -0.55 8.46 8.78 1dlhE1 ARG 29 HA -0.02 0.27 1.16 -0.75 4.34 4.99 1dlhE1 ARG 29 HB2 -0.09 -0.04 0.07 -0.04 1.90 1.81 1dlhE1 ARG 29 HB3 -0.06 0.02 -0.03 -0.04 1.80 1.69 1dlhE1 ARG 29 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.54 1dlhE1 ARG 29 HG3 -0.02 -0.03 -0.38 -0.04 1.67 1.20 1dlhE1 ARG 29 HD2 0.01 0.02 -0.17 -0.04 3.22 3.03 1dlhE1 ARG 29 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.07 1dlhE1 CYS 30 H 0.01 0.58 0.39 -0.55 8.50 8.94 1dlhE1 CYS 30 HA -0.35 0.23 0.96 -0.75 4.58 4.67 1dlhE1 CYS 30 HB2 0.26 -0.14 0.24 -0.04 2.97 3.29 1dlhE1 CYS 30 HB3 0.16 0.03 0.07 -0.04 2.97 3.19 1dlhE1 ILE 31 H -0.72 0.82 0.26 -0.55 8.25 8.06 1dlhE1 ILE 31 HA -0.11 0.10 1.06 -0.75 4.18 4.48 1dlhE1 ILE 31 HB -0.25 -0.04 -0.05 -0.04 1.89 1.51 1dlhE1 ILE 31 HG12 -0.09 0.07 -0.27 -0.04 1.49 1.16 1dlhE1 ILE 31 HG13 -0.11 -0.02 -0.40 -0.04 1.21 0.64 1dlhE1 ILE 31 HG23 -0.09 0.02 -0.76 -0.04 0.93 0.05 1dlhE1 ILE 31 HD13 -0.14 0.01 -0.31 -0.04 0.88 0.40 1dlhE1 TYR 32 H 0.13 0.53 0.23 -0.55 8.29 8.63 1dlhE1 TYR 32 HA 0.17 0.26 1.04 -0.75 4.56 5.28 1dlhE1 TYR 32 HB2 0.53 -0.04 0.06 -0.04 3.06 3.57 1dlhE1 TYR 32 HB3 0.20 -0.02 0.18 -0.04 2.98 3.29 1dlhE1 TYR 32 HD2 0.30 -0.00 0.01 -0.04 7.15 7.41 1dlhE1 TYR 32 HE2 0.23 -0.02 -0.04 -0.04 6.85 6.98 1dlhE1 ASN 33 H -0.23 0.88 0.28 -0.55 8.53 8.92 1dlhE1 ASN 33 HA -0.22 -0.00 0.40 -0.75 4.76 4.19 1dlhE1 ASN 33 HB2 -0.45 0.04 -0.05 -0.04 2.88 2.39 1dlhE1 ASN 33 HB3 -0.21 0.03 0.16 -0.04 2.79 2.73 1dlhE1 ASN 33 HD21 -0.13 0.07 0.08 -0.04 7.03 7.01 1dlhE1 ASN 33 HD22 -0.40 -0.01 0.00 -0.04 7.74 7.29 1dlhE1 GLN 34 H -0.09 0.09 0.33 -0.55 8.47 8.25 1dlhE1 GLN 34 HA -0.06 0.20 0.68 -0.75 4.36 4.42 1dlhE1 GLN 34 HB2 -0.06 -0.02 -0.15 -0.04 2.15 1.87 1dlhE1 GLN 34 HB3 -0.04 -0.00 0.02 -0.04 2.02 1.96 1dlhE1 GLN 34 HG2 -0.03 -0.02 0.12 -0.04 2.40 2.42 1dlhE1 GLN 34 HG3 -0.04 0.05 0.07 -0.04 2.39 2.42 1dlhE1 GLN 34 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1dlhE1 GLN 34 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.62 1dlhE1 GLU 35 H -0.03 0.36 0.25 -0.55 8.60 8.64 1dlhE1 GLU 35 HA 0.01 0.12 0.73 -0.75 4.29 4.40 1dlhE1 GLU 35 HB2 0.07 0.06 0.24 -0.04 2.09 2.42 1dlhE1 GLU 35 HB3 0.07 0.02 -0.03 -0.04 1.99 2.01 1dlhE1 GLU 35 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 1dlhE1 GLU 35 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 1dlhE1 GLU 36 H 0.01 0.18 0.17 -0.55 8.60 8.41 1dlhE1 GLU 36 HA -0.01 0.11 0.73 -0.75 4.29 4.36 1dlhE1 GLU 36 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 1dlhE1 GLU 36 HB3 0.00 -0.00 0.13 -0.04 1.99 2.08 1dlhE1 GLU 36 HG2 0.02 -0.09 -0.30 -0.04 2.34 1.93 1dlhE1 GLU 36 HG3 -0.00 0.08 0.07 -0.04 2.34 2.45 1dlhE1 SER 37 H 0.07 0.52 0.39 -0.55 8.46 8.90 1dlhE1 SER 37 HA 0.08 0.09 1.03 -0.75 4.49 4.94 1dlhE1 SER 37 HB2 0.13 -0.10 -0.11 -0.04 3.95 3.83 1dlhE1 SER 37 HB3 0.18 0.06 -0.07 -0.04 3.93 4.06 1dlhE1 VAL 38 H 0.12 0.31 0.36 -0.55 8.24 8.48 1dlhE1 VAL 38 HA 0.11 0.23 0.88 -0.75 4.13 4.60 1dlhE1 VAL 38 HB 0.10 -0.00 -0.09 -0.04 2.12 2.08 1dlhE1 VAL 38 HG13 0.35 -0.02 -0.07 -0.04 0.97 1.19 1dlhE1 VAL 38 HG23 0.23 0.01 -0.09 -0.04 0.95 1.07 1dlhE1 ARG 39 H 0.13 0.44 0.32 -0.55 8.46 8.79 1dlhE1 ARG 39 HA 0.08 0.23 0.68 -0.75 4.34 4.58 1dlhE1 ARG 39 HB2 -0.02 0.07 0.06 -0.04 1.90 1.97 1dlhE1 ARG 39 HB3 0.02 -0.05 -0.16 -0.04 1.80 1.57 1dlhE1 ARG 39 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 1dlhE1 ARG 39 HG3 -0.06 -0.02 -0.30 -0.04 1.67 1.24 1dlhE1 ARG 39 HD2 -0.00 -0.04 -0.16 -0.04 3.22 2.98 1dlhE1 ARG 39 HD3 -0.01 0.04 -0.14 -0.04 3.22 3.07 1dlhE1 PHE 40 H -0.03 0.51 0.35 -0.55 8.34 8.62 1dlhE1 PHE 40 HA -0.48 0.24 0.69 -0.75 4.62 4.31 1dlhE1 PHE 40 HB2 -1.45 0.02 -0.10 -0.04 3.15 1.58 1dlhE1 PHE 40 HB3 -0.32 -0.10 0.11 -0.04 3.06 2.71 1dlhE1 PHE 40 HD2 -0.30 -0.07 -0.26 -0.04 7.28 6.60 1dlhE1 PHE 40 HE2 0.02 0.17 -0.21 -0.04 7.38 7.31 1dlhE1 PHE 40 HZ 0.01 0.07 -0.20 -0.04 7.32 7.15 1dlhE1 ASP 41 H -0.66 0.38 -0.06 -0.55 8.40 7.51 1dlhE1 ASP 41 HA -0.18 0.23 0.99 -0.75 4.63 4.92 1dlhE1 ASP 41 HB2 -0.15 0.04 -0.08 -0.04 2.71 2.47 1dlhE1 ASP 41 HB3 -0.22 0.04 0.11 -0.04 2.70 2.59 1dlhE1 SER 42 H -0.05 0.69 0.17 -0.55 8.46 8.73 1dlhE1 SER 42 HA -0.08 0.04 0.29 -0.75 4.49 3.98 1dlhE1 SER 42 HB2 0.10 0.11 0.07 -0.04 3.95 4.19 1dlhE1 SER 42 HB3 0.23 -0.02 0.17 -0.04 3.93 4.27 1dlhE1 ASP 43 H -0.07 0.08 -0.20 -0.55 8.40 7.65 1dlhE1 ASP 43 HA -0.04 0.14 0.78 -0.75 4.63 4.76 1dlhE1 ASP 43 HB2 -0.07 -0.00 -0.04 -0.04 2.71 2.56 1dlhE1 ASP 43 HB3 -0.06 0.04 0.15 -0.04 2.70 2.79 1dlhE1 VAL 44 H -0.20 0.68 -0.06 -0.55 8.24 8.12 1dlhE1 VAL 44 HA -0.07 0.18 0.71 -0.75 4.13 4.20 1dlhE1 VAL 44 HB -0.18 -0.00 0.10 -0.04 2.12 2.00 1dlhE1 VAL 44 HG13 -0.08 -0.02 0.12 -0.04 0.97 0.94 1dlhE1 VAL 44 HG23 -0.08 -0.02 -0.11 -0.04 0.95 0.71 1dlhE1 GLY 45 H -0.17 0.15 -0.10 -0.55 8.43 7.77 1dlhE1 GLY 45 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 1dlhE1 GLY 45 HA3 0.02 0.05 0.17 -0.51 4.01 3.74 1dlhE1 GLU 46 H -0.18 0.38 -0.28 -0.55 8.60 7.97 1dlhE1 GLU 46 HA 0.31 0.14 1.01 -0.75 4.29 4.99 1dlhE1 GLU 46 HB2 0.20 -0.07 0.15 -0.04 2.09 2.33 1dlhE1 GLU 46 HB3 0.11 0.01 -0.18 -0.04 1.99 1.88 1dlhE1 GLU 46 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 1dlhE1 GLU 46 HG3 0.08 0.40 -0.30 -0.04 2.34 2.48 1dlhE1 TYR 47 H 0.62 0.10 0.16 -0.55 8.29 8.62 1dlhE1 TYR 47 HA 0.14 0.27 0.54 -0.75 4.56 4.75 1dlhE1 TYR 47 HB2 0.20 0.13 0.14 -0.04 3.06 3.48 1dlhE1 TYR 47 HB3 0.20 -0.10 0.06 -0.04 2.98 3.10 1dlhE1 TYR 47 HD2 0.47 -0.02 -0.08 -0.04 7.15 7.47 1dlhE1 TYR 47 HE2 0.18 0.01 -0.15 -0.04 6.85 6.85 1dlhE1 ARG 48 H 0.14 0.30 0.32 -0.55 8.46 8.66 1dlhE1 ARG 48 HA 0.07 0.12 0.65 -0.75 4.34 4.43 1dlhE1 ARG 48 HB2 0.00 -0.08 0.05 -0.04 1.90 1.83 1dlhE1 ARG 48 HB3 0.02 0.12 -0.05 -0.04 1.80 1.85 1dlhE1 ARG 48 HG2 -0.01 0.16 -0.40 -0.04 1.67 1.38 1dlhE1 ARG 48 HG3 -0.03 -0.06 -0.05 -0.04 1.67 1.50 1dlhE1 ARG 48 HD2 0.02 -0.03 0.08 -0.04 3.22 3.25 1dlhE1 ARG 48 HD3 0.03 0.12 0.10 -0.04 3.22 3.42 1dlhE1 ALA 49 H 0.04 0.14 0.10 -0.55 8.40 8.13 1dlhE1 ALA 49 HA 0.06 0.05 0.75 -0.75 4.34 4.45 1dlhE1 ALA 49 HB3 0.02 0.06 -0.07 -0.04 1.41 1.37 1dlhE1 VAL 50 H 0.05 0.45 0.11 -0.55 8.24 8.30 1dlhE1 VAL 50 HA 0.02 0.16 0.75 -0.75 4.13 4.30 1dlhE1 VAL 50 HB 0.02 -0.00 -0.01 -0.04 2.12 2.09 1dlhE1 VAL 50 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 1dlhE1 VAL 50 HG23 0.04 -0.01 -0.42 -0.04 0.95 0.52 1dlhE1 THR 51 H 0.04 0.23 0.31 -0.55 8.28 8.31 1dlhE1 THR 51 HA 0.03 0.27 0.89 -0.75 4.39 4.82 1dlhE1 THR 51 HB 0.04 -0.04 0.19 -0.04 4.32 4.47 1dlhE1 THR 51 HG23 0.04 0.07 -0.05 -0.04 1.22 1.24 1dlhE1 GLU 52 H 0.02 0.21 0.17 -0.55 8.60 8.46 1dlhE1 GLU 52 HA 0.01 0.12 0.59 -0.75 4.29 4.25 1dlhE1 GLU 52 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1dlhE1 GLU 52 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 1dlhE1 GLU 52 HG2 0.02 -0.04 0.16 -0.04 2.34 2.43 1dlhE1 GLU 52 HG3 0.01 0.06 0.08 -0.04 2.34 2.44 1dlhE1 LEU 53 H 0.03 0.13 -0.08 -0.55 8.37 7.91 1dlhE1 LEU 53 HA -0.01 0.11 0.38 -0.75 4.35 4.08 1dlhE1 LEU 53 HB2 0.07 -0.01 -0.01 -0.04 1.64 1.64 1dlhE1 LEU 53 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 1dlhE1 LEU 53 HG 0.04 -0.05 0.07 -0.04 1.64 1.66 1dlhE1 LEU 53 HD13 0.10 0.01 0.02 -0.04 0.93 1.02 1dlhE1 LEU 53 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 1dlhE1 GLY 54 H 0.03 0.39 -0.63 -0.55 8.43 7.67 1dlhE1 GLY 54 HA2 0.00 0.09 0.75 -0.51 4.01 4.35 1dlhE1 GLY 54 HA3 0.04 0.21 0.20 -0.51 4.01 3.96 1dlhE1 ARG 55 H -0.02 0.64 -0.12 -0.55 8.46 8.41 1dlhE1 ARG 55 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 1dlhE1 ARG 55 HB2 -0.02 0.35 0.27 -0.04 1.90 2.45 1dlhE1 ARG 55 HB3 -0.03 -0.02 -0.07 -0.04 1.80 1.64 1dlhE1 ARG 55 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 1dlhE1 ARG 55 HG3 -0.00 0.00 0.07 -0.04 1.67 1.70 1dlhE1 ARG 55 HD2 -0.01 0.00 0.06 -0.04 3.22 3.23 1dlhE1 ARG 55 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 1dlhE1 PRO 56 HA -0.09 0.10 0.44 -0.51 4.44 4.38 1dlhE1 PRO 56 HB2 -0.15 -0.03 0.06 -0.04 2.28 2.12 1dlhE1 PRO 56 HB3 -0.12 0.06 0.06 -0.04 2.02 1.98 1dlhE1 PRO 56 HG2 -0.08 0.09 0.06 -0.04 2.03 2.05 1dlhE1 PRO 56 HG3 -0.07 0.06 0.07 -0.04 2.03 2.04 1dlhE1 PRO 56 HD2 -0.07 0.19 -0.20 -0.04 3.68 3.56 1dlhE1 PRO 56 HD3 -0.05 0.18 0.12 -0.04 3.65 3.86 1dlhE1 ASP 57 H -0.26 0.21 -0.29 -0.55 8.40 7.51 1dlhE1 ASP 57 HA -0.71 0.00 0.43 -0.75 4.63 3.61 1dlhE1 ASP 57 HB2 -0.86 0.07 -0.00 -0.04 2.71 1.88 1dlhE1 ASP 57 HB3 -2.23 -0.01 0.02 -0.04 2.70 0.43 1dlhE1 ALA 58 H -0.22 0.60 -0.04 -0.55 8.40 8.20 1dlhE1 ALA 58 HA 0.06 -0.05 0.29 -0.75 4.34 3.89 1dlhE1 ALA 58 HB3 0.04 0.04 -0.06 -0.04 1.41 1.39 1dlhE1 GLU 59 H -0.09 0.44 -0.47 -0.55 8.60 7.93 1dlhE1 GLU 59 HA 0.02 0.08 0.47 -0.75 4.29 4.10 1dlhE1 GLU 59 HB2 -0.03 0.11 0.14 -0.04 2.09 2.27 1dlhE1 GLU 59 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.94 1dlhE1 GLU 59 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 1dlhE1 GLU 59 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 1dlhE1 TYR 60 H -0.08 0.56 0.15 -0.55 8.29 8.37 1dlhE1 TYR 60 HA -0.07 0.03 0.38 -0.75 4.56 4.15 1dlhE1 TYR 60 HB2 -0.19 0.06 0.09 -0.04 3.06 2.98 1dlhE1 TYR 60 HB3 -0.51 -0.11 0.26 -0.04 2.98 2.58 1dlhE1 TYR 60 HD2 -0.08 -0.02 -0.02 -0.04 7.15 7.00 1dlhE1 TYR 60 HE2 0.11 -0.01 -0.04 -0.04 6.85 6.88 1dlhE1 TRP 61 H -0.57 0.41 0.12 -0.55 7.97 7.39 1dlhE1 TRP 61 HA -0.51 -0.04 0.36 -0.75 4.62 3.68 1dlhE1 TRP 61 HB2 -0.70 0.09 -0.03 -0.04 3.23 2.54 1dlhE1 TRP 61 HB3 -0.63 -0.05 -0.01 -0.04 3.23 2.50 1dlhE1 TRP 61 HD1 -1.09 -0.02 -0.02 -0.04 7.22 6.05 1dlhE1 TRP 61 HE1 -0.20 0.01 -0.01 -0.04 10.20 9.96 1dlhE1 TRP 61 HE3 -0.86 0.02 -0.16 -0.04 7.59 6.55 1dlhE1 TRP 61 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.41 1dlhE1 TRP 61 HZ3 0.30 -0.02 -0.16 -0.04 7.13 7.20 1dlhE1 TRP 61 HH2 0.22 -0.01 -0.07 -0.04 7.19 7.29 1dlhE1 ASN 62 H 0.02 0.32 -0.63 -0.55 8.53 7.69 1dlhE1 ASN 62 HA 0.14 -0.06 0.38 -0.75 4.76 4.47 1dlhE1 ASN 62 HB2 0.08 0.35 0.25 -0.04 2.88 3.52 1dlhE1 ASN 62 HB3 0.09 -0.05 0.04 -0.04 2.79 2.84 1dlhE1 ASN 62 HD21 0.18 0.32 0.07 -0.04 7.03 7.56 1dlhE1 ASN 62 HD22 0.11 -0.01 -0.03 -0.04 7.74 7.77 1dlhE1 SER 63 H 0.08 0.59 -0.43 -0.55 8.46 8.15 1dlhE1 SER 63 HA 0.06 0.05 0.47 -0.75 4.49 4.32 1dlhE1 SER 63 HB2 0.08 -0.10 0.09 -0.04 3.95 3.99 1dlhE1 SER 63 HB3 0.12 0.22 0.24 -0.04 3.93 4.46 1dlhE1 GLN 64 H 0.04 0.31 -0.08 -0.55 8.47 8.20 1dlhE1 GLN 64 HA 0.03 0.06 0.55 -0.75 4.36 4.25 1dlhE1 GLN 64 HB2 -0.04 -0.05 0.34 -0.04 2.15 2.36 1dlhE1 GLN 64 HB3 -0.02 -0.05 0.19 -0.04 2.02 2.10 1dlhE1 GLN 64 HG2 0.06 0.02 0.05 -0.04 2.40 2.49 1dlhE1 GLN 64 HG3 -0.02 0.19 0.18 -0.04 2.39 2.70 1dlhE1 GLN 64 HE21 -0.15 0.01 0.02 -0.04 6.97 6.81 1dlhE1 GLN 64 HE22 -0.07 -0.07 0.06 -0.04 7.69 7.57 1dlhE1 LYS 65 H 0.03 0.43 0.27 -0.55 8.42 8.60 1dlhE1 LYS 65 HA 0.04 0.11 0.20 -0.75 4.32 3.92 1dlhE1 LYS 65 HB2 0.04 0.03 0.14 -0.04 1.87 2.03 1dlhE1 LYS 65 HB3 0.04 0.14 0.17 -0.04 1.79 2.09 1dlhE1 LYS 65 HG2 0.02 -0.07 -0.15 -0.04 1.46 1.22 1dlhE1 LYS 65 HG3 0.02 0.00 -0.03 -0.04 1.46 1.42 1dlhE1 LYS 65 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1dlhE1 LYS 65 HD3 0.03 0.04 0.05 -0.04 1.68 1.75 1dlhE1 LYS 65 HE2 0.03 0.16 0.17 -0.04 2.99 3.31 1dlhE1 LYS 65 HE3 0.02 -0.10 0.08 -0.04 2.99 2.95 1dlhE1 ASP 66 H 0.01 -0.04 -0.92 -0.55 8.40 6.90 1dlhE1 ASP 66 HA -0.00 0.18 0.79 -0.75 4.63 4.84 1dlhE1 ASP 66 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.71 1dlhE1 ASP 66 HB3 -0.02 0.03 -0.01 -0.04 2.70 2.66 1dlhE1 LEU 67 H -0.03 0.29 0.15 -0.55 8.37 8.24 1dlhE1 LEU 67 HA -0.10 0.00 0.43 -0.75 4.35 3.93 1dlhE1 LEU 67 HB2 -0.11 -0.07 0.22 -0.04 1.64 1.64 1dlhE1 LEU 67 HB3 -0.07 0.25 0.14 -0.04 1.64 1.92 1dlhE1 LEU 67 HG -0.25 -0.05 0.07 -0.04 1.64 1.37 1dlhE1 LEU 67 HD13 -0.44 -0.00 0.05 -0.04 0.93 0.50 1dlhE1 LEU 67 HD23 -0.28 0.01 -0.14 -0.04 0.89 0.44 1dlhE1 LEU 68 H 0.02 0.42 -0.23 -0.55 8.37 8.04 1dlhE1 LEU 68 HA 0.09 0.04 0.60 -0.75 4.35 4.32 1dlhE1 LEU 68 HB2 0.08 0.01 -0.07 -0.04 1.64 1.62 1dlhE1 LEU 68 HB3 0.14 0.05 -0.01 -0.04 1.64 1.78 1dlhE1 LEU 68 HG 0.14 0.20 -0.05 -0.04 1.64 1.89 1dlhE1 LEU 68 HD13 0.27 0.01 0.12 -0.04 0.93 1.28 1dlhE1 LEU 68 HD23 0.28 -0.05 -0.14 -0.04 0.89 0.93 1dlhE1 GLU 69 H 0.01 0.12 -0.64 -0.55 8.60 7.54 1dlhE1 GLU 69 HA 0.03 0.13 0.66 -0.75 4.29 4.36 1dlhE1 GLU 69 HB2 0.01 0.51 0.36 -0.04 2.09 2.93 1dlhE1 GLU 69 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.06 1dlhE1 GLU 69 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1dlhE1 GLU 69 HG3 0.01 -0.06 0.01 -0.04 2.34 2.27 1dlhE1 GLN 70 H -0.04 0.47 -0.06 -0.55 8.47 8.29 1dlhE1 GLN 70 HA -0.04 0.07 0.48 -0.75 4.36 4.13 1dlhE1 GLN 70 HB2 -0.06 0.07 0.10 -0.04 2.15 2.22 1dlhE1 GLN 70 HB3 -0.10 0.01 0.12 -0.04 2.02 2.02 1dlhE1 GLN 70 HG2 -0.06 -0.05 -0.06 -0.04 2.40 2.20 1dlhE1 GLN 70 HG3 -0.07 0.03 -0.04 -0.04 2.39 2.27 1dlhE1 GLN 70 HE21 -0.17 -0.02 -0.16 -0.04 6.97 6.58 1dlhE1 GLN 70 HE22 -0.09 -0.13 -0.40 -0.04 7.69 7.03 1dlhE1 ARG 71 H -0.16 0.43 -0.06 -0.55 8.46 8.12 1dlhE1 ARG 71 HA -0.29 -0.05 0.37 -0.75 4.34 3.61 1dlhE1 ARG 71 HB2 -0.60 0.11 0.12 -0.04 1.90 1.50 1dlhE1 ARG 71 HB3 -1.63 -0.06 -0.01 -0.04 1.80 0.06 1dlhE1 ARG 71 HG2 -0.22 0.30 0.18 -0.04 1.67 1.90 1dlhE1 ARG 71 HG3 -0.30 -0.03 0.01 -0.04 1.67 1.30 1dlhE1 ARG 71 HD2 -0.34 -0.06 0.00 -0.04 3.22 2.78 1dlhE1 ARG 71 HD3 -0.24 -0.05 0.01 -0.04 3.22 2.90 1dlhE1 ARG 72 H -0.04 0.38 -0.47 -0.55 8.46 7.78 1dlhE1 ARG 72 HA 0.22 -0.03 0.30 -0.75 4.34 4.08 1dlhE1 ARG 72 HB2 0.07 0.17 0.02 -0.04 1.90 2.12 1dlhE1 ARG 72 HB3 0.11 -0.05 0.08 -0.04 1.80 1.91 1dlhE1 ARG 72 HG2 0.31 -0.09 0.12 -0.04 1.67 1.97 1dlhE1 ARG 72 HG3 0.21 0.08 0.14 -0.04 1.67 2.05 1dlhE1 ARG 72 HD2 0.10 0.06 0.11 -0.04 3.22 3.44 1dlhE1 ARG 72 HD3 0.10 -0.09 0.07 -0.04 3.22 3.26 1dlhE1 ALA 73 H -0.01 0.63 -0.30 -0.55 8.40 8.17 1dlhE1 ALA 73 HA 0.04 0.12 0.85 -0.75 4.34 4.60 1dlhE1 ALA 73 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1dlhE1 ALA 74 H -0.02 0.61 -0.04 -0.55 8.40 8.41 1dlhE1 ALA 74 HA 0.04 -0.02 0.31 -0.75 4.34 3.91 1dlhE1 ALA 74 HB3 -0.09 0.04 0.09 -0.04 1.41 1.41 1dlhE1 VAL 75 H 0.08 0.28 -0.86 -0.55 8.24 7.19 1dlhE1 VAL 75 HA 0.16 -0.03 0.39 -0.75 4.13 3.89 1dlhE1 VAL 75 HB 0.09 0.18 0.01 -0.04 2.12 2.36 1dlhE1 VAL 75 HG13 0.10 0.01 -0.08 -0.04 0.97 0.95 1dlhE1 VAL 75 HG23 0.12 0.01 -0.03 -0.04 0.95 1.01 1dlhE1 ASP 76 H 0.09 0.58 -0.03 -0.55 8.40 8.49 1dlhE1 ASP 76 HA 0.11 0.11 1.00 -0.75 4.63 5.11 1dlhE1 ASP 76 HB2 0.05 0.06 -0.05 -0.04 2.71 2.73 1dlhE1 ASP 76 HB3 0.06 0.01 0.05 -0.04 2.70 2.78 1dlhE1 THR 77 H 0.07 0.40 0.10 -0.55 8.28 8.30 1dlhE1 THR 77 HA -0.01 0.14 0.47 -0.75 4.39 4.23 1dlhE1 THR 77 HB -0.02 0.02 0.04 -0.04 4.32 4.32 1dlhE1 THR 77 HG23 0.00 0.04 -0.02 -0.04 1.22 1.20 1dlhE1 TYR 78 H 0.21 0.28 -0.28 -0.55 8.29 7.95 1dlhE1 TYR 78 HA 0.10 0.15 0.78 -0.75 4.56 4.84 1dlhE1 TYR 78 HB2 -0.02 -0.02 -0.04 -0.04 3.06 2.94 1dlhE1 TYR 78 HB3 0.02 0.20 0.25 -0.04 2.98 3.41 1dlhE1 TYR 78 HD2 0.00 0.00 -0.05 -0.04 7.15 7.06 1dlhE1 TYR 78 HE2 -0.05 -0.00 -0.09 -0.04 6.85 6.67 1dlhE1 CYS 79 H 0.32 0.55 0.15 -0.55 8.50 8.97 1dlhE1 CYS 79 HA 0.15 0.04 0.18 -0.75 4.58 4.20 1dlhE1 CYS 79 HB2 0.22 0.18 0.18 -0.04 2.97 3.52 1dlhE1 CYS 79 HB3 0.28 0.03 -0.11 -0.04 2.97 3.13 1dlhE1 ARG 80 H 0.22 0.54 0.06 -0.55 8.46 8.72 1dlhE1 ARG 80 HA 0.09 0.03 0.45 -0.75 4.34 4.16 1dlhE1 ARG 80 HB2 0.11 0.01 0.15 -0.04 1.90 2.13 1dlhE1 ARG 80 HB3 0.07 -0.01 0.02 -0.04 1.80 1.84 1dlhE1 ARG 80 HG2 0.06 0.00 0.08 -0.04 1.67 1.77 1dlhE1 ARG 80 HG3 0.15 0.16 0.20 -0.04 1.67 2.14 1dlhE1 ARG 80 HD2 0.07 -0.04 0.05 -0.04 3.22 3.26 1dlhE1 ARG 80 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 1dlhE1 HIS 81 H 0.21 0.07 -0.98 -0.55 8.41 7.17 1dlhE1 HIS 81 HA 0.02 0.06 0.33 -0.75 4.63 4.28 1dlhE1 HIS 81 HB2 0.03 0.17 -0.26 -0.04 3.26 3.17 1dlhE1 HIS 81 HB3 -0.01 0.08 -0.00 -0.04 3.20 3.23 1dlhE1 HIS 81 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.91 1dlhE1 HIS 81 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 1dlhE1 ASN 82 H -0.01 0.60 0.12 -0.55 8.53 8.69 1dlhE1 ASN 82 HA -0.29 -0.03 0.47 -0.75 4.76 4.15 1dlhE1 ASN 82 HB2 -0.15 0.12 0.15 -0.04 2.88 2.95 1dlhE1 ASN 82 HB3 -0.16 -0.07 0.10 -0.04 2.79 2.62 1dlhE1 ASN 82 HD21 -0.40 -0.02 0.04 -0.04 7.03 6.61 1dlhE1 ASN 82 HD22 -0.63 -0.03 0.01 -0.04 7.74 7.05 1dlhE1 TYR 83 H 0.03 0.49 -0.57 -0.55 8.29 7.69 1dlhE1 TYR 83 HA -0.29 -0.06 0.30 -0.75 4.56 3.75 1dlhE1 TYR 83 HB2 -0.81 0.05 0.01 -0.04 3.06 2.27 1dlhE1 TYR 83 HB3 -0.34 0.18 0.05 -0.04 2.98 2.84 1dlhE1 TYR 83 HD2 -0.96 0.04 -0.19 -0.04 7.15 6.01 1dlhE1 TYR 83 HE2 -0.21 0.01 -0.06 -0.04 6.85 6.55 1dlhE1 GLY 84 H -0.02 0.60 -0.04 -0.55 8.43 8.42 1dlhE1 GLY 84 HA2 -0.09 -0.03 0.59 -0.51 4.01 3.97 1dlhE1 GLY 84 HA3 -0.03 0.10 0.34 -0.51 4.01 3.91 1dlhE1 VAL 85 H -0.25 0.42 -0.32 -0.55 8.24 7.54 1dlhE1 VAL 85 HA -0.16 0.15 0.65 -0.75 4.13 4.02 1dlhE1 VAL 85 HB -0.24 0.07 0.13 -0.04 2.12 2.04 1dlhE1 VAL 85 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.63 1dlhE1 VAL 85 HG23 -0.40 0.04 -0.08 -0.04 0.95 0.48 1dlhE1 GLY 86 H -0.36 0.51 -0.08 -0.55 8.43 7.95 1dlhE1 GLY 86 HA2 -1.13 0.21 0.74 -0.51 4.01 3.32 1dlhE1 GLY 86 HA3 -0.90 0.02 0.19 -0.51 4.01 2.81 1dlhE1 GLU 87 H -0.43 0.40 -0.18 -0.55 8.60 7.85 1dlhE1 GLU 87 HA -0.46 -0.04 0.24 -0.75 4.29 3.28 1dlhE1 GLU 87 HB2 -0.51 0.26 0.10 -0.04 2.09 1.90 1dlhE1 GLU 87 HB3 -0.23 0.11 0.03 -0.04 1.99 1.86 1dlhE1 GLU 87 HG2 -0.13 0.04 -0.37 -0.04 2.34 1.83 1dlhE1 GLU 87 HG3 -0.20 -0.07 -0.03 -0.04 2.34 2.01 1dlhE1 SER 88 H -0.26 0.23 -0.01 -0.55 8.46 7.87 1dlhE1 SER 88 HA -0.07 0.19 0.27 -0.75 4.49 4.12 1dlhE1 SER 88 HB2 0.01 0.12 0.06 -0.04 3.95 4.10 1dlhE1 SER 88 HB3 -0.04 0.07 0.10 -0.04 3.93 4.02 1dlhE1 PHE 89 H -0.50 -0.30 -0.19 -0.55 8.34 6.79 1dlhE1 PHE 89 HA -0.13 0.39 0.68 -0.75 4.62 4.80 1dlhE1 PHE 89 HB2 -0.30 0.10 0.05 -0.04 3.15 2.95 1dlhE1 PHE 89 HB3 -0.17 0.07 -0.07 -0.04 3.06 2.85 1dlhE1 PHE 89 HD2 -0.26 0.07 -0.11 -0.04 7.28 6.94 1dlhE1 PHE 89 HE2 -0.13 0.10 0.00 -0.04 7.38 7.31 1dlhE1 PHE 89 HZ -0.11 0.07 -0.04 -0.04 7.32 7.19 1dlhE1 THR 90 H -0.40 -0.32 -0.28 -0.55 8.28 6.74 1dlhE1 THR 90 HA 0.12 0.35 0.95 -0.75 4.39 5.06 1dlhE1 THR 90 HB 0.19 0.13 0.08 -0.04 4.32 4.68 1dlhE1 THR 90 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.04 1dlhE1 VAL 91 H -0.19 -0.06 0.11 -0.55 8.24 7.56 1dlhE1 VAL 91 HA 0.03 0.05 0.35 -0.75 4.13 3.81 1dlhE1 VAL 91 HB -0.21 0.04 0.14 -0.04 2.12 2.05 1dlhE1 VAL 91 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 1dlhE1 VAL 91 HG23 -0.61 -0.03 0.13 -0.04 0.95 0.40 1dlhE1 GLN 92 H -0.07 0.41 -0.34 -0.55 8.47 7.92 1dlhE1 GLN 92 HA 0.03 0.13 0.55 -0.75 4.36 4.32 1dlhE1 GLN 92 HB2 -0.02 0.19 0.01 -0.04 2.15 2.29 1dlhE1 GLN 92 HB3 0.00 -0.01 0.13 -0.04 2.02 2.09 1dlhE1 GLN 92 HG2 -0.07 -0.04 -0.12 -0.04 2.40 2.12 1dlhE1 GLN 92 HG3 -0.04 -0.08 -0.13 -0.04 2.39 2.10 1dlhE1 GLN 92 HE21 0.01 0.02 -0.09 -0.04 6.97 6.87 1dlhE1 GLN 92 HE22 -0.02 -0.09 -0.12 -0.04 7.69 7.42 1dlhE1 ARG 93 H 0.16 0.51 -0.51 -0.55 8.46 8.07 1dlhE1 ARG 93 HA 0.07 0.05 0.72 -0.75 4.34 4.43 1dlhE1 ARG 93 HB2 -0.02 0.36 0.09 -0.04 1.90 2.28 1dlhE1 ARG 93 HB3 0.30 -0.01 0.08 -0.04 1.80 2.13 1dlhE1 ARG 93 HG2 0.22 -0.09 -0.33 -0.04 1.67 1.43 1dlhE1 ARG 93 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 1dlhE1 ARG 93 HD2 -0.35 -0.03 0.06 -0.04 3.22 2.87 1dlhE1 ARG 93 HD3 -0.62 -0.07 0.07 -0.04 3.22 2.56 1dlhE1 ARG 94 H 0.12 0.18 0.04 -0.55 8.46 8.25 1dlhE1 ARG 94 HA 0.27 0.24 0.58 -0.75 4.34 4.68 1dlhE1 ARG 94 HB2 0.09 -0.00 -0.06 -0.04 1.90 1.88 1dlhE1 ARG 94 HB3 0.11 -0.00 0.00 -0.04 1.80 1.86 1dlhE1 ARG 94 HG2 0.04 -0.09 -0.16 -0.04 1.67 1.42 1dlhE1 ARG 94 HG3 0.10 0.20 -0.06 -0.04 1.67 1.87 1dlhE1 ARG 94 HD2 0.05 0.04 -0.29 -0.04 3.22 2.98 1dlhE1 ARG 94 HD3 0.02 0.02 -0.16 -0.04 3.22 3.06 1dlhE1 VAL 95 H 0.34 0.36 0.27 -0.55 8.24 8.67 1dlhE1 VAL 95 HA 0.13 0.11 0.84 -0.75 4.13 4.45 1dlhE1 VAL 95 HB 0.26 -0.05 0.04 -0.04 2.12 2.33 1dlhE1 VAL 95 HG13 0.11 0.01 0.08 -0.04 0.97 1.13 1dlhE1 VAL 95 HG23 0.13 -0.01 -0.06 -0.04 0.95 0.97 1dlhE1 GLU 96 H 0.11 0.11 0.11 -0.55 8.60 8.38 1dlhE1 GLU 96 HA 0.14 0.20 0.76 -0.75 4.29 4.63 1dlhE1 GLU 96 HB2 0.08 -0.01 0.00 -0.04 2.09 2.12 1dlhE1 GLU 96 HB3 0.06 -0.03 -0.01 -0.04 1.99 1.97 1dlhE1 GLU 96 HG2 0.04 0.12 -0.04 -0.04 2.34 2.42 1dlhE1 GLU 96 HG3 0.08 0.05 -0.09 -0.04 2.34 2.34 1dlhE1 PRO 97 HA 0.13 0.04 0.20 -0.51 4.44 4.29 1dlhE1 PRO 97 HB2 -0.20 -0.02 -0.20 -0.04 2.28 1.82 1dlhE1 PRO 97 HB3 -0.57 -0.00 -0.10 -0.04 2.02 1.32 1dlhE1 PRO 97 HG2 -0.10 0.02 -0.01 -0.04 2.03 1.89 1dlhE1 PRO 97 HG3 -0.26 0.01 -0.10 -0.04 2.03 1.64 1dlhE1 PRO 97 HD2 0.02 0.10 0.09 -0.04 3.68 3.85 1dlhE1 PRO 97 HD3 -0.12 0.15 0.13 -0.04 3.65 3.77 1dlhE1 LYS 98 H 0.10 0.62 0.27 -0.55 8.42 8.84 1dlhE1 LYS 98 HA 0.03 0.12 0.83 -0.75 4.32 4.55 1dlhE1 LYS 98 HB2 0.06 0.05 0.12 -0.04 1.87 2.06 1dlhE1 LYS 98 HB3 0.07 -0.01 0.29 -0.04 1.79 2.10 1dlhE1 LYS 98 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 1dlhE1 LYS 98 HG3 0.04 -0.03 0.01 -0.04 1.46 1.43 1dlhE1 LYS 98 HD2 0.05 0.02 -0.56 -0.04 1.69 1.16 1dlhE1 LYS 98 HD3 0.05 0.02 -0.14 -0.04 1.68 1.56 1dlhE1 LYS 98 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.93 1dlhE1 LYS 98 HE3 0.06 -0.03 -0.13 -0.04 2.99 2.86 1dlhE1 VAL 99 H -0.00 0.20 0.06 -0.55 8.24 7.95 1dlhE1 VAL 99 HA -0.01 0.28 0.86 -0.75 4.13 4.51 1dlhE1 VAL 99 HB -0.03 0.01 0.01 -0.04 2.12 2.07 1dlhE1 VAL 99 HG13 -0.09 0.00 -0.32 -0.04 0.97 0.52 1dlhE1 VAL 99 HG23 -0.08 -0.00 -0.16 -0.04 0.95 0.67 1dlhE1 THR 100 H 0.00 0.61 0.34 -0.55 8.28 8.68 1dlhE1 THR 100 HA 0.07 0.14 0.89 -0.75 4.39 4.74 1dlhE1 THR 100 HB 0.21 -0.08 -0.01 -0.04 4.32 4.39 1dlhE1 THR 100 HG23 0.18 0.02 -0.03 -0.04 1.22 1.34 1dlhE1 VAL 101 H 0.11 0.23 0.16 -0.55 8.24 8.18 1dlhE1 VAL 101 HA -0.08 0.40 1.07 -0.75 4.13 4.76 1dlhE1 VAL 101 HB 0.15 0.02 0.00 -0.04 2.12 2.25 1dlhE1 VAL 101 HG13 0.18 -0.00 -0.25 -0.04 0.97 0.85 1dlhE1 VAL 101 HG23 -0.07 0.02 -0.18 -0.04 0.95 0.69 1dlhE1 TYR 102 H -0.39 0.57 0.24 -0.55 8.29 8.17 1dlhE1 TYR 102 HA 0.00 0.12 0.55 -0.75 4.56 4.48 1dlhE1 TYR 102 HB2 0.03 0.05 0.06 -0.04 3.06 3.16 1dlhE1 TYR 102 HB3 0.05 0.06 -0.22 -0.04 2.98 2.83 1dlhE1 TYR 102 HD2 -0.00 0.08 -0.48 -0.04 7.15 6.71 1dlhE1 TYR 102 HE2 0.01 -0.03 -0.13 -0.04 6.85 6.65 1dlhE1 PRO 103 HA -0.30 0.08 0.83 -0.51 4.44 4.55 1dlhE1 PRO 103 HB2 -0.14 0.16 -0.15 -0.04 2.28 2.11 1dlhE1 PRO 103 HB3 -0.62 -0.02 -0.01 -0.04 2.02 1.33 1dlhE1 PRO 103 HG2 0.09 -0.03 -0.01 -0.04 2.03 2.04 1dlhE1 PRO 103 HG3 0.23 0.04 0.01 -0.04 2.03 2.27 1dlhE1 PRO 103 HD2 0.20 0.09 0.21 -0.04 3.68 4.15 1dlhE1 PRO 103 HD3 -0.21 0.12 0.08 -0.04 3.65 3.60 1dlhE1 SER 104 H -0.07 0.52 0.33 -0.55 8.46 8.69 1dlhE1 SER 104 HA 0.10 0.10 0.77 -0.75 4.49 4.71 1dlhE1 SER 104 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 1dlhE1 SER 104 HB3 0.11 -0.01 0.08 -0.04 3.93 4.06 1dlhE1 LYS 105 H 0.02 0.08 0.08 -0.55 8.42 8.04 1dlhE1 LYS 105 HA -0.00 -0.01 0.36 -0.75 4.32 3.92 1dlhE1 LYS 105 HB2 -0.03 0.15 -0.38 -0.04 1.87 1.58 1dlhE1 LYS 105 HB3 -0.04 0.05 0.17 -0.04 1.79 1.93 1dlhE1 LYS 105 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 1dlhE1 LYS 105 HG3 -0.01 -0.07 -0.04 -0.04 1.46 1.30 1dlhE1 LYS 105 HD2 -0.02 0.00 -0.11 -0.04 1.69 1.52 1dlhE1 LYS 105 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 1dlhE1 LYS 105 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1dlhE1 LYS 105 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1dlhE1 THR 106 H 0.02 0.02 -0.00 -0.55 8.28 7.78 1dlhE1 THR 106 HA 0.06 0.04 0.45 -0.75 4.39 4.18 1dlhE1 THR 106 HB 0.04 0.03 -0.02 -0.04 4.32 4.33 1dlhE1 THR 106 HG23 0.09 0.01 0.04 -0.04 1.22 1.32 1dlhE1 GLN 107 H 0.05 0.19 0.24 -0.55 8.47 8.41 1dlhE1 GLN 107 HA -0.02 0.08 0.61 -0.75 4.36 4.27 1dlhE1 GLN 107 HB2 -0.08 0.03 0.13 -0.04 2.15 2.18 1dlhE1 GLN 107 HB3 -0.08 -0.03 0.03 -0.04 2.02 1.89 1dlhE1 GLN 107 HG2 -0.02 0.18 0.08 -0.04 2.40 2.60 1dlhE1 GLN 107 HG3 0.00 0.05 -0.11 -0.04 2.39 2.29 1dlhE1 GLN 107 HE21 -0.38 -0.14 0.02 -0.04 6.97 6.43 1dlhE1 GLN 107 HE22 -0.13 -0.09 -0.06 -0.04 7.69 7.37 1dlhE1 PRO 108 HA 0.10 0.02 0.48 -0.51 4.44 4.52 1dlhE1 PRO 108 HB2 0.44 0.18 0.00 -0.04 2.28 2.86 1dlhE1 PRO 108 HB3 0.12 -0.03 0.12 -0.04 2.02 2.18 1dlhE1 PRO 108 HG2 -0.31 0.04 0.07 -0.04 2.03 1.79 1dlhE1 PRO 108 HG3 -0.06 0.01 0.08 -0.04 2.03 2.02 1dlhE1 PRO 108 HD2 -0.22 0.12 0.15 -0.04 3.68 3.69 1dlhE1 PRO 108 HD3 -0.17 0.10 0.23 -0.04 3.65 3.76 1dlhE1 LEU 109 H 0.10 0.02 0.17 -0.55 8.37 8.11 1dlhE1 LEU 109 HA 0.12 0.09 0.45 -0.75 4.35 4.26 1dlhE1 LEU 109 HB2 0.05 -0.05 0.15 -0.04 1.64 1.75 1dlhE1 LEU 109 HB3 0.04 0.06 0.08 -0.04 1.64 1.77 1dlhE1 LEU 109 HG 0.08 0.00 -0.19 -0.04 1.64 1.50 1dlhE1 LEU 109 HD13 0.10 0.01 0.00 -0.04 0.93 0.99 1dlhE1 LEU 109 HD23 0.02 -0.04 0.01 -0.04 0.89 0.84 1dlhE1 GLN 110 H 0.05 0.87 0.26 -0.55 8.47 9.10 1dlhE1 GLN 110 HA -0.02 -0.03 0.17 -0.75 4.36 3.72 1dlhE1 GLN 110 HB2 -0.17 0.29 -0.14 -0.04 2.15 2.08 1dlhE1 GLN 110 HB3 -0.14 -0.06 0.12 -0.04 2.02 1.90 1dlhE1 GLN 110 HG2 -0.02 -0.00 -0.02 -0.04 2.40 2.32 1dlhE1 GLN 110 HG3 -0.01 -0.11 -0.23 -0.04 2.39 2.01 1dlhE1 GLN 110 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1dlhE1 GLN 110 HE22 -0.01 -0.01 -0.14 -0.04 7.69 7.49 1dlhE1 HIS 111 H 0.05 0.29 -0.62 -0.55 8.41 7.59 1dlhE1 HIS 111 HA 0.01 0.06 0.88 -0.75 4.63 4.83 1dlhE1 HIS 111 HB2 -0.04 0.30 0.05 -0.04 3.26 3.52 1dlhE1 HIS 111 HB3 -0.13 -0.01 0.06 -0.04 3.20 3.07 1dlhE1 HIS 111 HD2 -0.00 -0.05 0.05 -0.04 6.97 6.93 1dlhE1 HIS 111 HE1 0.01 -0.08 -0.03 -0.04 7.75 7.60 1dlhE1 HIS 112 H 0.18 0.05 0.11 -0.55 8.41 8.20 1dlhE1 HIS 112 HA -0.01 0.37 0.71 -0.75 4.63 4.95 1dlhE1 HIS 112 HB2 -0.03 0.01 0.06 -0.04 3.26 3.26 1dlhE1 HIS 112 HB3 -0.00 -0.04 0.12 -0.04 3.20 3.24 1dlhE1 HIS 112 HD2 0.05 -0.00 0.09 -0.04 6.97 7.05 1dlhE1 HIS 112 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1dlhE1 ASN 113 H -0.01 0.56 0.41 -0.55 8.53 8.94 1dlhE1 ASN 113 HA -0.07 0.16 0.70 -0.75 4.76 4.80 1dlhE1 ASN 113 HB2 -0.03 0.18 -0.16 -0.04 2.88 2.83 1dlhE1 ASN 113 HB3 -0.16 -0.15 -0.08 -0.04 2.79 2.36 1dlhE1 ASN 113 HD21 -0.02 -0.03 -0.13 -0.04 7.03 6.81 1dlhE1 ASN 113 HD22 -0.05 -0.09 -0.10 -0.04 7.74 7.47 1dlhE1 LEU 114 H -0.11 0.32 0.15 -0.55 8.37 8.19 1dlhE1 LEU 114 HA -0.21 0.23 0.98 -0.75 4.35 4.60 1dlhE1 LEU 114 HB2 -0.06 0.00 0.03 -0.04 1.64 1.57 1dlhE1 LEU 114 HB3 -0.09 -0.06 0.16 -0.04 1.64 1.60 1dlhE1 LEU 114 HG -0.13 0.00 -0.16 -0.04 1.64 1.32 1dlhE1 LEU 114 HD13 -0.08 0.00 -0.11 -0.04 0.93 0.70 1dlhE1 LEU 114 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1dlhE1 LEU 115 H -0.48 0.79 0.32 -0.55 8.37 8.45 1dlhE1 LEU 115 HA -0.45 0.08 0.91 -0.75 4.35 4.14 1dlhE1 LEU 115 HB2 -0.85 0.06 0.13 -0.04 1.64 0.93 1dlhE1 LEU 115 HB3 -0.64 0.02 -0.11 -0.04 1.64 0.86 1dlhE1 LEU 115 HG -1.13 -0.00 -0.13 -0.04 1.64 0.34 1dlhE1 LEU 115 HD13 -1.15 -0.01 -0.17 -0.04 0.93 -0.44 1dlhE1 LEU 115 HD23 -0.83 0.00 -0.16 -0.04 0.89 -0.14 1dlhE1 VAL 116 H -0.33 0.49 0.27 -0.55 8.24 8.13 1dlhE1 VAL 116 HA -0.03 0.06 0.58 -0.75 4.13 3.99 1dlhE1 VAL 116 HB -1.15 0.07 0.06 -0.04 2.12 1.06 1dlhE1 VAL 116 HG13 -0.14 -0.02 -0.29 -0.04 0.97 0.48 1dlhE1 VAL 116 HG23 -0.08 0.00 -0.06 -0.04 0.95 0.78 1dlhE1 CYS 117 H 0.14 0.26 -0.00 -0.55 8.50 8.35 1dlhE1 CYS 117 HA -0.13 0.36 1.03 -0.75 4.58 5.08 1dlhE1 CYS 117 HB2 -0.48 0.03 0.00 -0.04 2.97 2.49 1dlhE1 CYS 117 HB3 -0.12 -0.09 0.25 -0.04 2.97 2.96 1dlhE1 SER 118 H -0.08 0.54 0.20 -0.55 8.46 8.57 1dlhE1 SER 118 HA 0.03 0.20 1.13 -0.75 4.49 5.10 1dlhE1 SER 118 HB2 0.11 0.01 0.03 -0.04 3.95 4.06 1dlhE1 SER 118 HB3 0.12 -0.03 0.01 -0.04 3.93 3.99 1dlhE1 VAL 119 H 0.07 0.51 0.26 -0.55 8.24 8.54 1dlhE1 VAL 119 HA 0.03 0.20 0.67 -0.75 4.13 4.27 1dlhE1 VAL 119 HB 0.06 -0.03 0.11 -0.04 2.12 2.22 1dlhE1 VAL 119 HG13 -0.24 -0.01 -0.21 -0.04 0.97 0.47 1dlhE1 VAL 119 HG23 -0.11 0.01 -0.32 -0.04 0.95 0.49 1dlhE1 SER 120 H 0.12 0.76 0.27 -0.55 8.46 9.06 1dlhE1 SER 120 HA 0.18 0.18 1.00 -0.75 4.49 5.10 1dlhE1 SER 120 HB2 0.06 -0.00 0.08 -0.04 3.95 4.04 1dlhE1 SER 120 HB3 0.09 -0.01 -0.06 -0.04 3.93 3.91 1dlhE1 GLY 121 H 0.02 0.39 0.22 -0.55 8.43 8.51 1dlhE1 GLY 121 HA2 0.05 -0.02 0.29 -0.51 4.01 3.82 1dlhE1 GLY 121 HA3 0.09 0.16 0.63 -0.51 4.01 4.38 1dlhE1 PHE 122 H 0.18 0.07 -0.23 -0.55 8.34 7.80 1dlhE1 PHE 122 HA 0.07 0.26 0.04 -0.75 4.62 4.24 1dlhE1 PHE 122 HB2 -0.51 0.16 -0.09 -0.04 3.15 2.67 1dlhE1 PHE 122 HB3 -0.28 -0.08 -0.28 -0.04 3.06 2.38 1dlhE1 PHE 122 HD2 -0.05 0.13 -0.37 -0.04 7.28 6.94 1dlhE1 PHE 122 HE2 -0.08 0.14 -0.25 -0.04 7.38 7.15 1dlhE1 PHE 122 HZ -0.01 -0.03 -0.26 -0.04 7.32 6.98 1dlhE1 TYR 123 H 0.49 0.70 0.18 -0.55 8.29 9.11 1dlhE1 TYR 123 HA 0.37 -0.11 0.17 -0.75 4.56 4.23 1dlhE1 TYR 123 HB2 0.24 0.21 0.07 -0.04 3.06 3.54 1dlhE1 TYR 123 HB3 0.24 -0.11 0.05 -0.04 2.98 3.12 1dlhE1 TYR 123 HD2 0.26 0.05 -0.36 -0.04 7.15 7.06 1dlhE1 TYR 123 HE2 0.19 0.02 -0.02 -0.04 6.85 7.00 1dlhE1 PRO 124 HA -1.07 0.03 0.33 -0.51 4.44 3.22 1dlhE1 PRO 124 HB2 -0.15 -0.10 0.00 -0.04 2.28 1.98 1dlhE1 PRO 124 HB3 -0.18 0.02 0.15 -0.04 2.02 1.96 1dlhE1 PRO 124 HG2 -0.08 0.00 0.14 -0.04 2.03 2.05 1dlhE1 PRO 124 HG3 0.06 0.33 0.15 -0.04 2.03 2.52 1dlhE1 PRO 124 HD2 -0.25 0.04 0.35 -0.04 3.68 3.77 1dlhE1 PRO 124 HD3 0.07 0.22 0.52 -0.04 3.65 4.42 1dlhE1 GLY 125 H -0.55 0.13 0.07 -0.55 8.43 7.53 1dlhE1 GLY 125 HA2 -1.17 0.06 0.13 -0.51 4.01 2.52 1dlhE1 GLY 125 HA3 -1.22 -0.01 0.24 -0.51 4.01 2.52 1dlhE1 SER 126 H -0.15 0.01 -0.36 -0.55 8.46 7.41 1dlhE1 SER 126 HA -0.06 0.04 0.52 -0.75 4.49 4.24 1dlhE1 SER 126 HB2 -0.08 -0.06 0.06 -0.04 3.95 3.82 1dlhE1 SER 126 HB3 -0.10 0.01 0.10 -0.04 3.93 3.90 1dlhE1 ILE 127 H -0.02 0.29 0.31 -0.55 8.25 8.28 1dlhE1 ILE 127 HA 0.02 0.27 0.79 -0.75 4.18 4.52 1dlhE1 ILE 127 HB -0.24 0.08 -0.29 -0.04 1.89 1.40 1dlhE1 ILE 127 HG12 -0.24 -0.06 -0.18 -0.04 1.49 0.97 1dlhE1 ILE 127 HG13 -0.23 0.16 -0.04 -0.04 1.21 1.06 1dlhE1 ILE 127 HG23 -0.12 0.01 -0.16 -0.04 0.93 0.62 1dlhE1 ILE 127 HD13 -0.98 -0.03 -0.19 -0.04 0.88 -0.36 1dlhE1 GLU 128 H -0.08 0.51 0.32 -0.55 8.60 8.81 1dlhE1 GLU 128 HA -0.05 0.14 0.80 -0.75 4.29 4.42 1dlhE1 GLU 128 HB2 -0.03 -0.06 0.13 -0.04 2.09 2.09 1dlhE1 GLU 128 HB3 -0.03 0.02 -0.00 -0.04 1.99 1.94 1dlhE1 GLU 128 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.31 1dlhE1 GLU 128 HG3 -0.03 -0.02 -0.31 -0.04 2.34 1.94 1dlhE1 VAL 129 H -0.06 0.17 0.08 -0.55 8.24 7.88 1dlhE1 VAL 129 HA -0.13 0.42 1.06 -0.75 4.13 4.72 1dlhE1 VAL 129 HB -0.08 -0.05 0.07 -0.04 2.12 2.02 1dlhE1 VAL 129 HG13 -0.29 0.00 -0.23 -0.04 0.97 0.41 1dlhE1 VAL 129 HG23 -0.13 -0.01 -0.22 -0.04 0.95 0.55 1dlhE1 ARG 130 H -0.12 0.52 0.29 -0.55 8.46 8.60 1dlhE1 ARG 130 HA -0.08 0.19 0.94 -0.75 4.34 4.64 1dlhE1 ARG 130 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.83 1dlhE1 ARG 130 HB3 -0.36 0.04 0.01 -0.04 1.80 1.45 1dlhE1 ARG 130 HG2 -0.06 0.03 -0.06 -0.04 1.67 1.54 1dlhE1 ARG 130 HG3 -0.03 -0.05 -0.34 -0.04 1.67 1.21 1dlhE1 ARG 130 HD2 0.13 0.00 -0.09 -0.04 3.22 3.22 1dlhE1 ARG 130 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.13 1dlhE1 TRP 131 H 0.03 0.26 0.20 -0.55 7.97 7.91 1dlhE1 TRP 131 HA -0.02 0.33 1.07 -0.75 4.62 5.25 1dlhE1 TRP 131 HB2 -0.10 0.11 0.08 -0.04 3.23 3.28 1dlhE1 TRP 131 HB3 -0.00 -0.01 -0.08 -0.04 3.23 3.09 1dlhE1 TRP 131 HD1 -0.07 -0.02 -0.21 -0.04 7.22 6.88 1dlhE1 TRP 131 HE1 -0.08 0.16 -0.39 -0.04 10.20 9.86 1dlhE1 TRP 131 HE3 0.11 0.03 -0.06 -0.04 7.59 7.63 1dlhE1 TRP 131 HZ2 -0.16 0.03 -0.08 -0.04 7.44 7.20 1dlhE1 TRP 131 HZ3 0.03 -0.03 -0.30 -0.04 7.13 6.79 1dlhE1 TRP 131 HH2 -0.20 -0.03 -0.42 -0.04 7.19 6.50 1dlhE1 PHE 132 H 0.48 0.56 0.31 -0.55 8.34 9.14 1dlhE1 PHE 132 HA 0.15 0.15 0.65 -0.75 4.62 4.81 1dlhE1 PHE 132 HB2 0.11 -0.05 -0.05 -0.04 3.15 3.11 1dlhE1 PHE 132 HB3 0.07 -0.09 -0.39 -0.04 3.06 2.61 1dlhE1 PHE 132 HD2 0.04 0.01 -0.51 -0.04 7.28 6.77 1dlhE1 PHE 132 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.22 1dlhE1 PHE 132 HZ 0.01 0.01 -0.11 -0.04 7.32 7.19 1dlhE1 ARG 133 H 0.17 0.82 0.01 -0.55 8.46 8.90 1dlhE1 ARG 133 HA -0.11 0.15 0.92 -0.75 4.34 4.55 1dlhE1 ARG 133 HB2 0.14 0.00 -0.05 -0.04 1.90 1.96 1dlhE1 ARG 133 HB3 0.03 0.06 0.17 -0.04 1.80 2.01 1dlhE1 ARG 133 HG2 -0.57 -0.03 -0.11 -0.04 1.67 0.91 1dlhE1 ARG 133 HG3 -0.11 -0.01 -0.06 -0.04 1.67 1.46 1dlhE1 ARG 133 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.13 1dlhE1 ARG 133 HD3 -0.11 -0.04 -0.08 -0.04 3.22 2.95 1dlhE1 ASN 134 H -0.06 0.73 0.15 -0.55 8.53 8.81 1dlhE1 ASN 134 HA -0.03 0.02 0.44 -0.75 4.76 4.44 1dlhE1 ASN 134 HB2 -0.03 0.26 -0.02 -0.04 2.88 3.06 1dlhE1 ASN 134 HB3 -0.02 0.01 0.27 -0.04 2.79 3.01 1dlhE1 ASN 134 HD21 -0.07 -0.01 0.01 -0.04 7.03 6.92 1dlhE1 ASN 134 HD22 -0.06 0.07 -0.06 -0.04 7.74 7.65 1dlhE1 GLY 135 H 0.07 0.12 -0.11 -0.55 8.43 7.96 1dlhE1 GLY 135 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.68 1dlhE1 GLY 135 HA3 0.00 0.07 0.17 -0.51 4.01 3.74 1dlhE1 GLN 136 H 0.12 0.43 -0.91 -0.55 8.47 7.56 1dlhE1 GLN 136 HA 0.19 0.10 0.90 -0.75 4.36 4.80 1dlhE1 GLN 136 HB2 0.07 0.10 0.16 -0.04 2.15 2.43 1dlhE1 GLN 136 HB3 0.08 0.01 0.05 -0.04 2.02 2.12 1dlhE1 GLN 136 HG2 0.05 0.07 -0.03 -0.04 2.40 2.45 1dlhE1 GLN 136 HG3 0.04 -0.03 0.05 -0.04 2.39 2.42 1dlhE1 GLN 136 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 1dlhE1 GLN 136 HE22 0.04 0.03 -0.09 -0.04 7.69 7.62 1dlhE1 GLU 137 H 0.32 0.14 0.11 -0.55 8.60 8.62 1dlhE1 GLU 137 HA -0.44 0.11 0.54 -0.75 4.29 3.75 1dlhE1 GLU 137 HB2 -0.16 0.01 0.06 -0.04 2.09 1.96 1dlhE1 GLU 137 HB3 0.04 -0.05 0.11 -0.04 1.99 2.05 1dlhE1 GLU 137 HG2 -0.10 -0.10 -0.31 -0.04 2.34 1.79 1dlhE1 GLU 137 HG3 -0.34 0.18 -0.10 -0.04 2.34 2.05 1dlhE1 GLU 138 H -0.14 0.72 0.22 -0.55 8.60 8.85 1dlhE1 GLU 138 HA -0.00 0.08 0.91 -0.75 4.29 4.52 1dlhE1 GLU 138 HB2 0.07 -0.06 -0.09 -0.04 2.09 1.98 1dlhE1 GLU 138 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 1dlhE1 GLU 138 HG2 0.04 0.08 -0.06 -0.04 2.34 2.36 1dlhE1 GLU 138 HG3 0.07 -0.02 -0.06 -0.04 2.34 2.29 1dlhE1 LYS 139 H -0.02 0.17 0.10 -0.55 8.42 8.11 1dlhE1 LYS 139 HA -0.02 0.16 0.75 -0.75 4.32 4.46 1dlhE1 LYS 139 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1dlhE1 LYS 139 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 1dlhE1 LYS 139 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 1dlhE1 LYS 139 HG3 -0.03 -0.01 -0.14 -0.04 1.46 1.23 1dlhE1 LYS 139 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1dlhE1 LYS 139 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1dlhE1 LYS 139 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1dlhE1 LYS 139 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1dlhE1 ALA 140 H -0.02 0.05 0.03 -0.55 8.40 7.91 1dlhE1 ALA 140 HA -0.02 0.23 0.96 -0.75 4.34 4.76 1dlhE1 ALA 140 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1dlhE1 GLY 141 H -0.04 0.15 0.18 -0.55 8.43 8.17 1dlhE1 GLY 141 HA2 -0.06 0.02 0.33 -0.51 4.01 3.79 1dlhE1 GLY 141 HA3 -0.08 0.13 0.60 -0.51 4.01 4.14 1dlhE1 VAL 142 H -0.04 0.10 -0.17 -0.55 8.24 7.57 1dlhE1 VAL 142 HA -0.10 0.35 0.79 -0.75 4.13 4.41 1dlhE1 VAL 142 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 1dlhE1 VAL 142 HG13 0.13 -0.01 -0.19 -0.04 0.97 0.86 1dlhE1 VAL 142 HG23 -0.02 -0.03 -0.36 -0.04 0.95 0.50 1dlhE1 VAL 143 H -0.05 0.75 0.24 -0.55 8.24 8.63 1dlhE1 VAL 143 HA -0.01 0.10 0.73 -0.75 4.13 4.21 1dlhE1 VAL 143 HB -0.04 -0.02 0.13 -0.04 2.12 2.15 1dlhE1 VAL 143 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1dlhE1 VAL 143 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 1dlhE1 SER 144 H 0.02 0.20 0.19 -0.55 8.46 8.32 1dlhE1 SER 144 HA 0.04 0.34 1.37 -0.75 4.49 5.49 1dlhE1 SER 144 HB2 0.05 0.03 -0.02 -0.04 3.95 3.98 1dlhE1 SER 144 HB3 0.03 0.04 0.08 -0.04 3.93 4.04 1dlhE1 THR 145 H 0.04 0.55 0.41 -0.55 8.28 8.73 1dlhE1 THR 145 HA 0.02 0.10 0.45 -0.75 4.39 4.21 1dlhE1 THR 145 HB 0.03 0.00 0.17 -0.04 4.32 4.48 1dlhE1 THR 145 HG23 0.04 0.10 0.13 -0.04 1.22 1.44 1dlhE1 GLY 146 H 0.04 -0.07 -0.23 -0.55 8.43 7.62 1dlhE1 GLY 146 HA2 0.04 -0.03 0.33 -0.51 4.01 3.83 1dlhE1 GLY 146 HA3 0.03 0.17 0.63 -0.51 4.01 4.33 1dlhE1 LEU 147 H 0.05 0.05 0.15 -0.55 8.37 8.09 1dlhE1 LEU 147 HA 0.13 0.08 0.48 -0.75 4.35 4.29 1dlhE1 LEU 147 HB2 0.05 0.01 0.13 -0.04 1.64 1.79 1dlhE1 LEU 147 HB3 0.08 -0.02 0.09 -0.04 1.64 1.75 1dlhE1 LEU 147 HG 0.41 -0.04 -0.16 -0.04 1.64 1.81 1dlhE1 LEU 147 HD13 0.07 0.03 0.00 -0.04 0.93 0.99 1dlhE1 LEU 147 HD23 -0.27 -0.02 -0.04 -0.04 0.89 0.53 1dlhE1 ILE 148 H 0.14 0.39 0.37 -0.55 8.25 8.60 1dlhE1 ILE 148 HA 0.04 0.13 0.90 -0.75 4.18 4.49 1dlhE1 ILE 148 HB 0.03 0.09 0.12 -0.04 1.89 2.08 1dlhE1 ILE 148 HG12 0.02 0.01 -0.06 -0.04 1.49 1.42 1dlhE1 ILE 148 HG13 0.05 0.14 -0.55 -0.04 1.21 0.81 1dlhE1 ILE 148 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.61 1dlhE1 ILE 148 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 1dlhE1 GLN 149 H -0.06 0.24 0.14 -0.55 8.47 8.23 1dlhE1 GLN 149 HA -0.69 0.09 0.77 -0.75 4.36 3.78 1dlhE1 GLN 149 HB2 -0.18 0.02 0.05 -0.04 2.15 2.00 1dlhE1 GLN 149 HB3 -0.18 0.05 0.19 -0.04 2.02 2.03 1dlhE1 GLN 149 HG2 -0.36 -0.12 -0.08 -0.04 2.40 1.80 1dlhE1 GLN 149 HG3 -0.90 0.01 -0.03 -0.04 2.39 1.43 1dlhE1 GLN 149 HE21 -0.09 0.03 -0.02 -0.04 6.97 6.84 1dlhE1 GLN 149 HE22 -0.29 -0.03 -0.05 -0.04 7.69 7.28 1dlhE1 ASN 150 H -0.33 0.51 0.39 -0.55 8.53 8.56 1dlhE1 ASN 150 HA -0.10 0.13 0.34 -0.75 4.76 4.37 1dlhE1 ASN 150 HB2 -0.12 0.10 0.10 -0.04 2.88 2.92 1dlhE1 ASN 150 HB3 -0.06 0.01 0.08 -0.04 2.79 2.77 1dlhE1 ASN 150 HD21 -0.05 0.01 -0.16 -0.04 7.03 6.79 1dlhE1 ASN 150 HD22 -0.06 0.02 -0.17 -0.04 7.74 7.49 1dlhE1 GLY 151 H -0.24 0.04 -0.26 -0.55 8.43 7.42 1dlhE1 GLY 151 HA2 -0.18 -0.00 0.27 -0.51 4.01 3.59 1dlhE1 GLY 151 HA3 -0.10 0.18 0.45 -0.51 4.01 4.03 1dlhE1 ASP 152 H -0.08 0.00 -0.32 -0.55 8.40 7.46 1dlhE1 ASP 152 HA 0.11 0.25 0.83 -0.75 4.63 5.06 1dlhE1 ASP 152 HB2 0.06 0.03 0.11 -0.04 2.71 2.86 1dlhE1 ASP 152 HB3 0.02 0.07 -0.11 -0.04 2.70 2.64 1dlhE1 TRP 153 H -0.12 -0.02 -0.09 -0.55 7.97 7.19 1dlhE1 TRP 153 HA -0.03 -0.03 0.23 -0.75 4.62 4.04 1dlhE1 TRP 153 HB2 -0.12 0.39 0.15 -0.04 3.23 3.60 1dlhE1 TRP 153 HB3 -0.34 0.01 0.24 -0.04 3.23 3.10 1dlhE1 TRP 153 HD1 -0.07 0.03 -0.29 -0.04 7.22 6.85 1dlhE1 TRP 153 HE1 -0.03 0.00 -0.05 -0.04 10.20 10.08 1dlhE1 TRP 153 HE3 -0.88 0.04 0.04 -0.04 7.59 6.75 1dlhE1 TRP 153 HZ2 0.03 -0.02 -0.03 -0.04 7.44 7.38 1dlhE1 TRP 153 HZ3 -0.01 -0.00 0.04 -0.04 7.13 7.13 1dlhE1 TRP 153 HH2 0.04 -0.09 -0.01 -0.04 7.19 7.08 1dlhE1 THR 154 H -0.04 -0.01 0.01 -0.55 8.28 7.69 1dlhE1 THR 154 HA 0.27 0.40 0.69 -0.75 4.39 4.99 1dlhE1 THR 154 HB 0.03 0.04 -0.19 -0.04 4.32 4.16 1dlhE1 THR 154 HG23 0.09 0.03 -0.27 -0.04 1.22 1.03 1dlhE1 PHE 155 H -0.14 0.77 0.14 -0.55 8.34 8.57 1dlhE1 PHE 155 HA -0.24 0.09 1.08 -0.75 4.62 4.79 1dlhE1 PHE 155 HB2 -1.35 0.05 -0.16 -0.04 3.15 1.65 1dlhE1 PHE 155 HB3 -0.56 -0.01 0.05 -0.04 3.06 2.50 1dlhE1 PHE 155 HD2 -0.16 0.09 -0.26 -0.04 7.28 6.90 1dlhE1 PHE 155 HE2 -0.18 0.01 -0.12 -0.04 7.38 7.05 1dlhE1 PHE 155 HZ -0.11 0.01 -0.05 -0.04 7.32 7.13 1dlhE1 GLN 156 H -0.04 0.54 0.46 -0.55 8.47 8.89 1dlhE1 GLN 156 HA 0.09 0.22 0.81 -0.75 4.36 4.73 1dlhE1 GLN 156 HB2 0.06 0.05 0.20 -0.04 2.15 2.41 1dlhE1 GLN 156 HB3 -0.03 -0.05 -0.28 -0.04 2.02 1.62 1dlhE1 GLN 156 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.28 1dlhE1 GLN 156 HG3 0.04 0.04 -0.38 -0.04 2.39 2.05 1dlhE1 GLN 156 HE21 0.03 -0.00 -0.08 -0.04 6.97 6.88 1dlhE1 GLN 156 HE22 0.05 0.03 -0.10 -0.04 7.69 7.63 1dlhE1 THR 157 H 0.18 0.59 0.38 -0.55 8.28 8.88 1dlhE1 THR 157 HA 0.09 0.18 0.56 -0.75 4.39 4.47 1dlhE1 THR 157 HB 0.20 -0.02 -0.21 -0.04 4.32 4.25 1dlhE1 THR 157 HG23 0.17 -0.01 -0.18 -0.04 1.22 1.16 1dlhE1 LEU 158 H 0.06 0.21 0.20 -0.55 8.37 8.30 1dlhE1 LEU 158 HA 0.05 0.33 1.09 -0.75 4.35 5.07 1dlhE1 LEU 158 HB2 0.05 -0.02 0.11 -0.04 1.64 1.74 1dlhE1 LEU 158 HB3 0.04 0.01 -0.06 -0.04 1.64 1.58 1dlhE1 LEU 158 HG 0.05 0.05 -0.02 -0.04 1.64 1.67 1dlhE1 LEU 158 HD13 0.08 0.02 -0.30 -0.04 0.93 0.69 1dlhE1 LEU 158 HD23 0.09 0.00 -0.09 -0.04 0.89 0.85 1dlhE1 VAL 159 H 0.06 0.60 0.22 -0.55 8.24 8.58 1dlhE1 VAL 159 HA 0.11 0.11 0.82 -0.75 4.13 4.42 1dlhE1 VAL 159 HB 0.06 0.03 0.11 -0.04 2.12 2.28 1dlhE1 VAL 159 HG13 0.31 0.02 -0.24 -0.04 0.97 1.02 1dlhE1 VAL 159 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.71 1dlhE1 MET 160 H 0.07 0.49 0.17 -0.55 8.47 8.66 1dlhE1 MET 160 HA 0.04 0.32 0.91 -0.75 4.52 5.03 1dlhE1 MET 160 HB2 -0.07 -0.02 0.01 -0.04 2.15 2.02 1dlhE1 MET 160 HB3 -0.13 0.00 -0.17 -0.04 2.03 1.70 1dlhE1 MET 160 HG2 -0.02 -0.08 -0.20 -0.04 2.63 2.29 1dlhE1 MET 160 HG3 0.02 0.03 -0.06 -0.04 2.56 2.51 1dlhE1 MET 160 HE3 -0.00 -0.01 -0.11 -0.04 2.10 1.93 1dlhE1 LEU 161 H -0.60 0.73 0.35 -0.55 8.37 8.31 1dlhE1 LEU 161 HA -0.48 0.26 0.90 -0.75 4.35 4.29 1dlhE1 LEU 161 HB2 -2.21 -0.01 -0.09 -0.04 1.64 -0.71 1dlhE1 LEU 161 HB3 -1.49 -0.07 0.08 -0.04 1.64 0.12 1dlhE1 LEU 161 HG -0.44 0.12 -0.30 -0.04 1.64 0.98 1dlhE1 LEU 161 HD13 -0.30 0.01 -0.14 -0.04 0.93 0.46 1dlhE1 LEU 161 HD23 -0.32 -0.04 -0.16 -0.04 0.89 0.33 1dlhE1 GLU 162 H -0.24 0.52 0.29 -0.55 8.60 8.63 1dlhE1 GLU 162 HA -0.18 0.10 0.85 -0.75 4.29 4.30 1dlhE1 GLU 162 HB2 -0.10 -0.04 0.12 -0.04 2.09 2.03 1dlhE1 GLU 162 HB3 -0.09 -0.01 0.08 -0.04 1.99 1.93 1dlhE1 GLU 162 HG2 -0.13 -0.04 0.02 -0.04 2.34 2.15 1dlhE1 GLU 162 HG3 -0.12 0.14 0.31 -0.04 2.34 2.64 1dlhE1 THR 163 H -0.18 0.82 0.45 -0.55 8.28 8.82 1dlhE1 THR 163 HA -0.06 0.21 0.86 -0.75 4.39 4.64 1dlhE1 THR 163 HB -0.04 -0.11 -0.05 -0.04 4.32 4.08 1dlhE1 THR 163 HG23 -0.42 -0.00 -0.30 -0.04 1.22 0.45 1dlhE1 VAL 164 H 0.06 0.23 -0.20 -0.55 8.24 7.77 1dlhE1 VAL 164 HA 0.05 0.25 0.30 -0.75 4.13 3.98 1dlhE1 VAL 164 HB 0.04 -0.05 0.07 -0.04 2.12 2.14 1dlhE1 VAL 164 HG13 0.02 0.00 -0.22 -0.04 0.97 0.72 1dlhE1 VAL 164 HG23 0.05 -0.01 -0.22 -0.04 0.95 0.73 1dlhE1 PRO 165 HA 0.26 0.04 0.72 -0.51 4.44 4.94 1dlhE1 PRO 165 HB2 0.33 -0.02 -0.03 -0.04 2.28 2.52 1dlhE1 PRO 165 HB3 0.47 0.04 0.03 -0.04 2.02 2.52 1dlhE1 PRO 165 HG2 0.18 -0.04 0.09 -0.04 2.03 2.22 1dlhE1 PRO 165 HG3 0.25 0.08 -0.03 -0.04 2.03 2.28 1dlhE1 PRO 165 HD2 0.06 0.49 -0.03 -0.04 3.68 4.16 1dlhE1 PRO 165 HD3 0.01 0.03 -0.23 -0.04 3.65 3.42 1dlhE1 ARG 166 H 0.13 0.21 0.30 -0.55 8.46 8.55 1dlhE1 ARG 166 HA 0.04 0.10 0.77 -0.75 4.34 4.49 1dlhE1 ARG 166 HB2 0.04 0.04 0.12 -0.04 1.90 2.05 1dlhE1 ARG 166 HB3 0.02 -0.00 0.15 -0.04 1.80 1.93 1dlhE1 ARG 166 HG2 0.06 0.06 0.01 -0.04 1.67 1.76 1dlhE1 ARG 166 HG3 0.03 0.01 0.05 -0.04 1.67 1.71 1dlhE1 ARG 166 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1dlhE1 ARG 166 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.16 1dlhE1 SER 167 H 0.02 0.12 0.13 -0.55 8.46 8.18 1dlhE1 SER 167 HA -0.01 -0.00 0.42 -0.75 4.49 4.15 1dlhE1 SER 167 HB2 -0.01 0.05 -0.06 -0.04 3.95 3.89 1dlhE1 SER 167 HB3 -0.02 0.04 0.13 -0.04 3.93 4.04 1dlhE1 GLY 168 H -0.05 0.19 0.15 -0.55 8.43 8.17 1dlhE1 GLY 168 HA2 -0.05 0.02 0.37 -0.51 4.01 3.83 1dlhE1 GLY 168 HA3 -0.03 0.08 0.39 -0.51 4.01 3.94 1dlhE1 GLU 169 H 0.00 0.40 -0.51 -0.55 8.60 7.95 1dlhE1 GLU 169 HA -0.08 0.02 0.44 -0.75 4.29 3.91 1dlhE1 GLU 169 HB2 0.10 -0.01 0.17 -0.04 2.09 2.31 1dlhE1 GLU 169 HB3 -0.30 -0.03 -0.01 -0.04 1.99 1.61 1dlhE1 GLU 169 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 1dlhE1 GLU 169 HG3 0.04 0.14 0.12 -0.04 2.34 2.59 1dlhE1 VAL 170 H -0.11 0.09 0.26 -0.55 8.24 7.92 1dlhE1 VAL 170 HA 0.04 0.30 1.13 -0.75 4.13 4.86 1dlhE1 VAL 170 HB -0.02 0.08 0.01 -0.04 2.12 2.15 1dlhE1 VAL 170 HG13 -0.01 -0.03 0.12 -0.04 0.97 1.01 1dlhE1 VAL 170 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.76 1dlhE1 TYR 171 H 0.53 0.81 0.34 -0.55 8.29 9.42 1dlhE1 TYR 171 HA 0.30 0.25 1.00 -0.75 4.56 5.36 1dlhE1 TYR 171 HB2 0.61 0.03 0.11 -0.04 3.06 3.77 1dlhE1 TYR 171 HB3 0.48 0.05 -0.07 -0.04 2.98 3.40 1dlhE1 TYR 171 HD2 0.45 0.13 -0.07 -0.04 7.15 7.62 1dlhE1 TYR 171 HE2 0.20 0.01 -0.10 -0.04 6.85 6.92 1dlhE1 THR 172 H 0.46 0.53 0.38 -0.55 8.28 9.11 1dlhE1 THR 172 HA 0.20 0.29 0.85 -0.75 4.39 4.98 1dlhE1 THR 172 HB 0.30 -0.05 -0.02 -0.04 4.32 4.51 1dlhE1 THR 172 HG23 0.06 -0.00 -0.27 -0.04 1.22 0.96 1dlhE1 CYS 173 H -0.04 0.36 0.23 -0.55 8.50 8.50 1dlhE1 CYS 173 HA -0.59 0.27 0.96 -0.75 4.58 4.46 1dlhE1 CYS 173 HB2 -0.79 0.03 -0.05 -0.04 2.97 2.11 1dlhE1 CYS 173 HB3 -0.31 -0.04 0.03 -0.04 2.97 2.61 1dlhE1 GLN 174 H -0.13 0.69 0.26 -0.55 8.47 8.75 1dlhE1 GLN 174 HA -0.04 0.42 1.29 -0.75 4.36 5.27 1dlhE1 GLN 174 HB2 0.19 -0.08 -0.11 -0.04 2.15 2.11 1dlhE1 GLN 174 HB3 0.20 -0.09 0.10 -0.04 2.02 2.19 1dlhE1 GLN 174 HG2 0.03 -0.01 -0.33 -0.04 2.40 2.05 1dlhE1 GLN 174 HG3 0.00 0.11 -0.12 -0.04 2.39 2.34 1dlhE1 GLN 174 HE21 -0.17 -0.02 -0.10 -0.04 6.97 6.63 1dlhE1 GLN 174 HE22 -0.10 0.00 -0.14 -0.04 7.69 7.41 1dlhE1 VAL 175 H -0.07 0.89 0.30 -0.55 8.24 8.81 1dlhE1 VAL 175 HA -0.10 0.42 1.26 -0.75 4.13 4.95 1dlhE1 VAL 175 HB -0.11 -0.04 0.07 -0.04 2.12 2.00 1dlhE1 VAL 175 HG13 -0.21 -0.02 -0.25 -0.04 0.97 0.45 1dlhE1 VAL 175 HG23 -0.17 -0.01 -0.30 -0.04 0.95 0.43 1dlhE1 GLU 176 H -0.06 0.58 0.35 -0.55 8.60 8.92 1dlhE1 GLU 176 HA -0.01 0.13 0.86 -0.75 4.29 4.51 1dlhE1 GLU 176 HB2 -0.02 -0.02 0.15 -0.04 2.09 2.15 1dlhE1 GLU 176 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.92 1dlhE1 GLU 176 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.34 1dlhE1 GLU 176 HG3 -0.01 -0.01 -0.27 -0.04 2.34 2.01 1dlhE1 HIS 177 H 0.03 0.36 0.11 -0.55 8.41 8.36 1dlhE1 HIS 177 HA -0.09 0.27 0.83 -0.75 4.63 4.88 1dlhE1 HIS 177 HB2 -0.19 -0.04 -0.34 -0.04 3.26 2.65 1dlhE1 HIS 177 HB3 -0.07 -0.03 -0.04 -0.04 3.20 3.01 1dlhE1 HIS 177 HD2 -0.21 0.04 0.03 -0.04 6.97 6.79 1dlhE1 HIS 177 HE1 0.18 0.60 0.08 -0.04 7.75 8.57 1dlhE1 PRO 178 HA -0.10 0.09 0.38 -0.51 4.44 4.29 1dlhE1 PRO 178 HB2 -0.13 0.06 0.07 -0.04 2.28 2.24 1dlhE1 PRO 178 HB3 -0.14 -0.03 0.14 -0.04 2.02 1.95 1dlhE1 PRO 178 HG2 -0.63 0.08 0.19 -0.04 2.03 1.64 1dlhE1 PRO 178 HG3 -0.30 -0.02 0.14 -0.04 2.03 1.81 1dlhE1 PRO 178 HD2 -1.03 0.30 0.33 -0.04 3.68 3.23 1dlhE1 PRO 178 HD3 -0.27 0.06 0.15 -0.04 3.65 3.54 1dlhE1 SER 179 H -0.19 0.06 -0.46 -0.55 8.46 7.33 1dlhE1 SER 179 HA 0.05 0.07 0.30 -0.75 4.49 4.16 1dlhE1 SER 179 HB2 0.18 -0.05 -0.15 -0.04 3.95 3.89 1dlhE1 SER 179 HB3 0.33 0.13 0.09 -0.04 3.93 4.44 1dlhE1 VAL 180 H 0.02 0.61 -0.40 -0.55 8.24 7.92 1dlhE1 VAL 180 HA 0.03 0.08 0.75 -0.75 4.13 4.23 1dlhE1 VAL 180 HB 0.04 -0.04 -0.08 -0.04 2.12 1.99 1dlhE1 VAL 180 HG13 0.01 -0.06 -0.23 -0.04 0.97 0.65 1dlhE1 VAL 180 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.77 1dlhE1 THR 181 H 0.01 0.08 0.11 -0.55 8.28 7.93 1dlhE1 THR 181 HA -0.00 0.15 0.66 -0.75 4.39 4.45 1dlhE1 THR 181 HB -0.00 -0.00 0.01 -0.04 4.32 4.28 1dlhE1 THR 181 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 1dlhE1 SER 182 H -0.00 0.09 0.10 -0.55 8.46 8.10 1dlhE1 SER 182 HA -0.01 0.23 0.94 -0.75 4.49 4.90 1dlhE1 SER 182 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 1dlhE1 SER 182 HB3 -0.01 -0.07 -0.00 -0.04 3.93 3.81 1dlhE1 PRO 183 HA -0.02 0.15 0.44 -0.51 4.44 4.51 1dlhE1 PRO 183 HB2 -0.02 0.04 -0.16 -0.04 2.28 2.10 1dlhE1 PRO 183 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.91 1dlhE1 PRO 183 HG2 -0.03 -0.00 -0.04 -0.04 2.03 1.92 1dlhE1 PRO 183 HG3 -0.02 0.01 -0.00 -0.04 2.03 1.98 1dlhE1 PRO 183 HD2 -0.01 0.05 0.23 -0.04 3.68 3.90 1dlhE1 PRO 183 HD3 -0.01 0.16 0.15 -0.04 3.65 3.90 1dlhE1 LEU 184 H -0.03 0.53 0.37 -0.55 8.37 8.69 1dlhE1 LEU 184 HA -0.02 0.10 0.75 -0.75 4.35 4.43 1dlhE1 LEU 184 HB2 -0.06 -0.11 0.17 -0.04 1.64 1.61 1dlhE1 LEU 184 HB3 -0.03 0.04 0.13 -0.04 1.64 1.74 1dlhE1 LEU 184 HG -0.02 -0.00 0.06 -0.04 1.64 1.64 1dlhE1 LEU 184 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.83 1dlhE1 LEU 184 HD23 -0.01 0.01 0.07 -0.04 0.89 0.93 1dlhE1 THR 185 H -0.02 0.25 0.27 -0.55 8.28 8.24 1dlhE1 THR 185 HA -0.04 0.56 0.90 -0.75 4.39 5.05 1dlhE1 THR 185 HB -0.01 -0.13 -0.02 -0.04 4.32 4.12 1dlhE1 THR 185 HG23 -0.04 0.01 -0.28 -0.04 1.22 0.87 1dlhE1 VAL 186 H -0.00 0.09 0.06 -0.55 8.24 7.83 1dlhE1 VAL 186 HA 0.04 0.01 0.54 -0.75 4.13 3.97 1dlhE1 VAL 186 HB 0.00 0.19 0.06 -0.04 2.12 2.34 1dlhE1 VAL 186 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.68 1dlhE1 VAL 186 HG23 0.07 0.01 0.01 -0.04 0.95 1.00 1dlhE1 GLU 187 H 0.08 0.11 0.13 -0.55 8.60 8.38 1dlhE1 GLU 187 HA 0.22 0.41 0.97 -0.75 4.29 5.14 1dlhE1 GLU 187 HB2 0.09 -0.00 -0.01 -0.04 2.09 2.12 1dlhE1 GLU 187 HB3 0.13 -0.03 -0.04 -0.04 1.99 2.00 1dlhE1 GLU 187 HG2 0.08 -0.01 -0.16 -0.04 2.34 2.20 1dlhE1 GLU 187 HG3 0.06 -0.08 -0.07 -0.04 2.34 2.21 1dlhE1 TRP 188 H 0.39 0.36 0.27 -0.55 7.97 8.45 1dlhE1 TRP 188 HA 0.11 0.09 0.69 -0.75 4.62 4.76 1dlhE1 TRP 188 HB2 0.16 0.08 -0.18 -0.04 3.23 3.25 1dlhE1 TRP 188 HB3 0.25 -0.05 0.04 -0.04 3.23 3.43 1dlhE1 TRP 188 HD1 0.10 0.07 0.00 -0.04 7.22 7.35 1dlhE1 TRP 188 HE1 0.07 -0.02 0.01 -0.04 10.20 10.22 1dlhE1 TRP 188 HE3 0.35 -0.12 -0.18 -0.04 7.59 7.60 1dlhE1 TRP 188 HZ2 0.03 -0.01 -0.03 -0.04 7.44 7.38 1dlhE1 TRP 188 HZ3 0.06 -0.06 -0.17 -0.04 7.13 6.92 1dlhE1 TRP 188 HH2 0.01 -0.03 -0.09 -0.04 7.19 7.04 1dlhE1 ARG 189 H -0.47 0.17 0.13 -0.55 8.46 7.73 1dlhE1 ARG 189 HA -0.22 0.09 0.57 -0.75 4.34 4.03 1dlhE1 ARG 189 HB2 -0.21 0.03 0.02 -0.04 1.90 1.70 1dlhE1 ARG 189 HB3 -0.19 -0.04 0.08 -0.04 1.80 1.60 1dlhE1 ARG 189 HG2 -0.65 -0.06 0.11 -0.04 1.67 1.03 1dlhE1 ARG 189 HG3 -0.30 0.16 -0.19 -0.04 1.67 1.29 1dlhE1 ARG 189 HD2 -0.13 0.01 -0.00 -0.04 3.22 3.05 1dlhE1 ARG 189 HD3 -0.13 -0.02 0.02 -0.04 3.22 3.05 1dlhE1 ALA 190 H -0.23 0.21 0.03 -0.55 8.40 7.87 1dlhE1 ALA 190 HA -0.70 0.18 0.28 -0.75 4.34 3.34 1dlhE1 ALA 190 HB3 0.03 -0.06 -0.00 -0.04 1.41 1.34