============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 8 0.900 -3.342 18.756 -8.438 -99.200 -91.000 PHE 16 1.000 0.946 29.381 -20.655 -99.200 -91.000 TRP 22 1.040 -7.759 27.063 -12.492 -99.200 -91.000 TRP6 22 1.020 -5.954 25.559 -12.670 -99.200 -91.000 HIS 23 0.900 -13.637 33.330 -14.639 -99.200 -91.000 HIS 30 0.900 -11.980 25.171 -1.065 -99.200 -91.000 HIS 38 0.900 -7.638 30.679 10.066 -99.200 -91.000 PHE 47 1.000 2.102 41.090 -2.975 -99.200 -91.000 PHE 68 1.000 7.726 42.253 -1.366 -99.200 -91.000 HIS 77 0.900 13.862 39.172 3.501 -99.200 -91.000 TYR 83 0.840 9.157 25.263 9.448 -99.200 -91.000 HIS 88 0.900 -5.102 26.181 9.335 -99.200 -91.000 PHE 90 1.000 -5.169 27.777 5.506 -99.200 -91.000 PHE 92 1.000 -3.100 32.173 -1.696 -99.200 -91.000 PHE 98 1.000 1.625 25.235 -3.774 -99.200 -91.000 TYR 109 0.840 -7.797 22.509 4.224 -99.200 -91.000 PHE 117 1.000 -7.629 24.221 -17.471 -99.200 -91.000 PHE 122 1.000 3.447 20.898 -14.954 -99.200 -91.000 PHE 123 1.000 0.880 20.311 -4.699 -99.200 -91.000 TYR 126 0.840 -0.891 14.874 -4.548 -99.200 -91.000 PHE 128 1.000 -5.197 10.951 -3.727 -99.200 -91.000 TRP 131 1.040 -0.105 13.164 0.967 -99.200 -91.000 TRP6 131 1.020 0.124 14.946 2.498 -99.200 -91.000 HIS 149 0.900 -15.215 23.182 -9.199 -99.200 -91.000 PHE 151 1.000 -14.116 23.132 -3.815 -99.200 -91.000 HIS 153 0.900 -8.538 18.643 5.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m08A1 THR 1 HA -0.07 -0.09 0.23 -0.75 4.39 3.70 3m08A1 THR 1 HB -0.95 -0.04 -0.02 -0.04 4.32 3.26 3m08A1 THR 1 HG23 -0.15 -0.01 -0.12 -0.04 1.22 0.91 3m08A1 LEU 2 H 0.01 0.09 0.18 -0.55 8.37 8.11 3m08A1 LEU 2 HA 0.02 0.34 1.05 -0.75 4.35 5.00 3m08A1 LEU 2 HB2 0.06 0.09 0.02 -0.04 1.64 1.77 3m08A1 LEU 2 HB3 0.08 -0.11 0.23 -0.04 1.64 1.81 3m08A1 LEU 2 HG 0.08 -0.07 -0.18 -0.04 1.64 1.42 3m08A1 LEU 2 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.88 3m08A1 LEU 2 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83 3m08A1 SER 3 H -0.03 0.80 0.41 -0.55 8.46 9.09 3m08A1 SER 3 HA 0.14 0.21 1.14 -0.75 4.49 5.22 3m08A1 SER 3 HB2 -0.09 -0.00 -0.07 -0.04 3.95 3.75 3m08A1 SER 3 HB3 0.32 0.01 -0.04 -0.04 3.93 4.18 3m08A1 ILE 4 H 0.15 0.56 0.46 -0.55 8.25 8.87 3m08A1 ILE 4 HA 0.30 0.14 0.99 -0.75 4.18 4.86 3m08A1 ILE 4 HB 0.06 0.03 0.17 -0.04 1.89 2.11 3m08A1 ILE 4 HG12 0.43 -0.01 0.04 -0.04 1.49 1.91 3m08A1 ILE 4 HG13 0.22 0.01 -0.08 -0.04 1.21 1.32 3m08A1 ILE 4 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 3m08A1 ILE 4 HD13 0.24 -0.00 -0.07 -0.04 0.88 1.01 3m08A1 LEU 5 H 0.38 0.70 0.24 -0.55 8.37 9.14 3m08A1 LEU 5 HA 0.21 0.24 0.85 -0.75 4.35 4.90 3m08A1 LEU 5 HB2 0.36 0.01 -0.11 -0.04 1.64 1.86 3m08A1 LEU 5 HB3 0.35 0.01 0.04 -0.04 1.64 2.01 3m08A1 LEU 5 HG 0.12 -0.06 -0.14 -0.04 1.64 1.52 3m08A1 LEU 5 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 3m08A1 LEU 5 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.65 3m08A1 VAL 6 H -0.01 0.66 0.31 -0.55 8.24 8.65 3m08A1 VAL 6 HA 0.01 0.12 0.76 -0.75 4.13 4.27 3m08A1 VAL 6 HB -0.70 0.07 -0.34 -0.04 2.12 1.10 3m08A1 VAL 6 HG13 -0.86 -0.01 -0.22 -0.04 0.97 -0.17 3m08A1 VAL 6 HG23 -0.31 -0.02 -0.15 -0.04 0.95 0.43 3m08A1 ALA 7 H 0.05 0.22 0.20 -0.55 8.40 8.32 3m08A1 ALA 7 HA -0.18 0.28 0.99 -0.75 4.34 4.67 3m08A1 ALA 7 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 3m08A1 HIS 8 H -0.44 0.56 0.29 -0.55 8.41 8.28 3m08A1 HIS 8 HA 0.19 0.34 0.83 -0.75 4.63 5.23 3m08A1 HIS 8 HB2 0.09 -0.11 -0.10 -0.04 3.26 3.10 3m08A1 HIS 8 HB3 -0.08 -0.03 -0.21 -0.04 3.20 2.83 3m08A1 HIS 8 HD2 -0.65 -0.02 -0.17 -0.04 6.97 6.10 3m08A1 HIS 8 HE1 0.05 -0.01 -0.11 -0.04 7.75 7.64 3m08A1 ASP 9 H 0.24 0.32 0.23 -0.55 8.40 8.64 3m08A1 ASP 9 HA -0.11 0.31 0.88 -0.75 4.63 4.96 3m08A1 ASP 9 HB2 0.21 0.25 0.27 -0.04 2.71 3.40 3m08A1 ASP 9 HB3 0.15 -0.00 0.09 -0.04 2.70 2.90 3m08A1 LEU 10 H 0.11 0.60 0.42 -0.55 8.37 8.95 3m08A1 LEU 10 HA 0.10 0.10 0.34 -0.75 4.35 4.13 3m08A1 LEU 10 HB2 0.07 0.01 0.05 -0.04 1.64 1.73 3m08A1 LEU 10 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 3m08A1 LEU 10 HG 0.03 0.03 0.22 -0.04 1.64 1.88 3m08A1 LEU 10 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.68 3m08A1 LEU 10 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 3m08A1 GLN 11 H 0.15 -0.06 -0.34 -0.55 8.47 7.68 3m08A1 GLN 11 HA 0.11 0.29 0.88 -0.75 4.36 4.88 3m08A1 GLN 11 HB2 0.19 -0.08 0.08 -0.04 2.15 2.30 3m08A1 GLN 11 HB3 0.22 0.05 0.16 -0.04 2.02 2.40 3m08A1 GLN 11 HG2 0.08 0.10 -0.07 -0.04 2.40 2.48 3m08A1 GLN 11 HG3 0.09 -0.10 -0.29 -0.04 2.39 2.06 3m08A1 GLN 11 HE21 0.05 0.00 -0.02 -0.04 6.97 6.96 3m08A1 GLN 11 HE22 0.05 0.04 -0.03 -0.04 7.69 7.71 3m08A1 ARG 12 H 0.14 0.58 -0.28 -0.55 8.46 8.35 3m08A1 ARG 12 HA -0.13 0.09 0.25 -0.75 4.34 3.80 3m08A1 ARG 12 HB2 0.17 0.21 -0.21 -0.04 1.90 2.02 3m08A1 ARG 12 HB3 0.18 -0.01 0.22 -0.04 1.80 2.15 3m08A1 ARG 12 HG2 -0.62 -0.04 -0.08 -0.04 1.67 0.88 3m08A1 ARG 12 HG3 -0.27 0.01 -0.18 -0.04 1.67 1.19 3m08A1 ARG 12 HD2 0.11 0.25 -0.46 -0.04 3.22 3.09 3m08A1 ARG 12 HD3 -0.04 -0.05 -0.13 -0.04 3.22 2.96 3m08A1 VAL 13 H 0.09 -0.05 -0.28 -0.55 8.24 7.44 3m08A1 VAL 13 HA -0.79 0.19 0.71 -0.75 4.13 3.49 3m08A1 VAL 13 HB 0.12 -0.14 0.10 -0.04 2.12 2.16 3m08A1 VAL 13 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 3m08A1 VAL 13 HG23 -0.32 0.07 -0.02 -0.04 0.95 0.64 3m08A1 ILE 14 H -0.12 0.58 0.47 -0.55 8.25 8.62 3m08A1 ILE 14 HA 0.30 0.33 1.08 -0.75 4.18 5.13 3m08A1 ILE 14 HB 0.18 0.02 0.14 -0.04 1.89 2.19 3m08A1 ILE 14 HG12 0.14 0.01 -0.40 -0.04 1.49 1.20 3m08A1 ILE 14 HG13 0.06 -0.05 -0.33 -0.04 1.21 0.85 3m08A1 ILE 14 HG23 0.26 0.06 -0.13 -0.04 0.93 1.08 3m08A1 ILE 14 HD13 0.35 -0.03 -0.19 -0.04 0.88 0.97 3m08A1 GLY 15 H -0.14 0.24 0.33 -0.55 8.43 8.31 3m08A1 GLY 15 HA2 -0.28 0.31 0.83 -0.51 4.01 4.36 3m08A1 GLY 15 HA3 -0.10 -0.07 0.22 -0.51 4.01 3.55 3m08A1 PHE 16 H -0.07 0.68 0.22 -0.55 8.34 8.63 3m08A1 PHE 16 HA -0.06 -0.05 0.65 -0.75 4.62 4.40 3m08A1 PHE 16 HB2 -0.08 0.21 0.04 -0.04 3.15 3.28 3m08A1 PHE 16 HB3 -0.10 0.06 0.03 -0.04 3.06 3.01 3m08A1 PHE 16 HD2 -0.02 -0.06 -0.15 -0.04 7.28 7.02 3m08A1 PHE 16 HE2 0.01 0.04 -0.09 -0.04 7.38 7.30 3m08A1 PHE 16 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 3m08A1 GLU 17 H -0.49 0.20 0.08 -0.55 8.60 7.84 3m08A1 GLU 17 HA -0.30 0.09 0.31 -0.75 4.29 3.64 3m08A1 GLU 17 HB2 -0.39 0.14 -0.06 -0.04 2.09 1.73 3m08A1 GLU 17 HB3 -0.28 0.09 0.15 -0.04 1.99 1.90 3m08A1 GLU 17 HG2 -0.67 0.01 0.04 -0.04 2.34 1.68 3m08A1 GLU 17 HG3 -2.25 -0.06 -0.14 -0.04 2.34 -0.16 3m08A1 ASN 18 H -0.13 0.06 -0.22 -0.55 8.53 7.70 3m08A1 ASN 18 HA -0.08 -0.01 0.19 -0.75 4.76 4.11 3m08A1 ASN 18 HB2 -0.08 0.23 -0.21 -0.04 2.88 2.77 3m08A1 ASN 18 HB3 -0.06 0.10 0.17 -0.04 2.79 2.96 3m08A1 ASN 18 HD21 -0.04 -0.01 -0.06 -0.04 7.03 6.88 3m08A1 ASN 18 HD22 -0.06 0.11 -0.12 -0.04 7.74 7.64 3m08A1 GLN 19 H -0.12 0.00 -0.42 -0.55 8.47 7.38 3m08A1 GLN 19 H -0.12 0.00 -0.42 -0.55 8.47 7.38 3m08A1 GLN 19 HA -0.11 0.00 0.71 -0.75 4.36 4.20 3m08A1 GLN 19 HA -0.11 0.00 0.71 -0.75 4.36 4.20 3m08A1 GLN 19 HB2 -0.08 0.00 -0.05 -0.04 2.15 1.98 3m08A1 GLN 19 HB2 -0.08 0.00 -0.05 -0.04 2.15 1.98 3m08A1 GLN 19 HB3 -0.10 0.09 0.05 -0.04 2.02 2.02 3m08A1 GLN 19 HB3 -0.10 0.09 0.05 -0.04 2.02 2.02 3m08A1 GLN 19 HG2 -0.07 0.00 0.03 -0.04 2.40 2.32 3m08A1 GLN 19 HG2 -0.07 0.00 0.03 -0.04 2.40 2.32 3m08A1 GLN 19 HG3 -0.08 0.00 -0.23 -0.04 2.39 2.04 3m08A1 GLN 19 HG3 -0.08 0.00 -0.23 -0.04 2.39 2.04 3m08A1 GLN 19 HE21 -0.03 -0.05 0.00 -0.04 6.97 6.85 3m08A1 GLN 19 HE21 -0.03 -0.05 0.00 -0.04 6.97 6.85 3m08A1 GLN 19 HE22 -0.05 0.00 0.04 -0.04 7.69 7.64 3m08A1 GLN 19 HE22 -0.05 0.00 0.04 -0.04 7.69 7.64 3m08A1 LEU 20 H -0.21 0.25 0.13 -0.55 8.37 7.99 3m08A1 LEU 20 HA -0.63 0.20 0.70 -0.75 4.35 3.87 3m08A1 LEU 20 HB2 -0.37 0.08 0.15 -0.04 1.64 1.46 3m08A1 LEU 20 HB3 -1.06 -0.02 0.09 -0.04 1.64 0.61 3m08A1 LEU 20 HG -0.19 -0.06 0.08 -0.04 1.64 1.43 3m08A1 LEU 20 HD13 -0.04 0.01 0.03 -0.04 0.93 0.88 3m08A1 LEU 20 HD23 -0.18 0.03 0.08 -0.04 0.89 0.78 3m08A1 PRO 21 HA -0.18 0.12 0.38 -0.51 4.44 4.25 3m08A1 PRO 21 HB2 -0.47 -0.01 -0.15 -0.04 2.28 1.60 3m08A1 PRO 21 HB3 -0.06 0.11 0.01 -0.04 2.02 2.04 3m08A1 PRO 21 HG2 -0.48 -0.01 -0.25 -0.04 2.03 1.25 3m08A1 PRO 21 HG3 -0.26 -0.06 -0.24 -0.04 2.03 1.42 3m08A1 PRO 21 HD2 -2.64 0.14 0.01 -0.04 3.68 1.14 3m08A1 PRO 21 HD3 -0.80 0.18 0.13 -0.04 3.65 3.12 3m08A1 TRP 22 H -1.45 0.07 -0.33 -0.55 7.97 5.71 3m08A1 TRP 22 HA 0.02 0.21 0.77 -0.75 4.62 4.86 3m08A1 TRP 22 HB2 -0.15 0.04 -0.20 -0.04 3.23 2.87 3m08A1 TRP 22 HB3 -0.77 0.01 -0.16 -0.04 3.23 2.28 3m08A1 TRP 22 HD1 -0.17 -0.05 -0.26 -0.04 7.22 6.70 3m08A1 TRP 22 HE1 -0.15 0.03 -0.05 -0.04 10.20 9.98 3m08A1 TRP 22 HE3 -1.81 -0.00 -0.22 -0.04 7.59 5.52 3m08A1 TRP 22 HZ2 -0.14 0.12 -0.05 -0.04 7.44 7.33 3m08A1 TRP 22 HZ3 -0.31 -0.08 -0.15 -0.04 7.13 6.55 3m08A1 TRP 22 HH2 -0.12 0.26 0.01 -0.04 7.19 7.30 3m08A1 HIS 23 H 0.31 0.20 0.08 -0.55 8.41 8.46 3m08A1 HIS 23 HA 0.08 0.15 0.86 -0.75 4.63 4.97 3m08A1 HIS 23 HB2 0.05 0.05 0.04 -0.04 3.26 3.37 3m08A1 HIS 23 HB3 0.09 -0.01 0.19 -0.04 3.20 3.43 3m08A1 HIS 23 HD2 0.05 0.03 0.02 -0.04 6.97 7.03 3m08A1 HIS 23 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 3m08A1 LEU 24 H -0.10 0.22 -0.11 -0.55 8.37 7.83 3m08A1 LEU 24 HA -0.17 0.24 0.81 -0.75 4.35 4.47 3m08A1 LEU 24 HB2 -0.08 0.03 -0.36 -0.04 1.64 1.20 3m08A1 LEU 24 HB3 -0.08 -0.02 0.06 -0.04 1.64 1.56 3m08A1 LEU 24 HG -0.40 -0.22 -0.07 -0.04 1.64 0.91 3m08A1 LEU 24 HD13 -0.24 0.05 0.03 -0.04 0.93 0.72 3m08A1 LEU 24 HD23 -0.77 0.02 -0.12 -0.04 0.89 -0.02 3m08A1 PRO 25 HA -0.09 0.08 0.39 -0.51 4.44 4.32 3m08A1 PRO 25 HB2 -0.03 0.00 -0.00 -0.04 2.28 2.21 3m08A1 PRO 25 HB3 -0.03 0.08 0.05 -0.04 2.02 2.08 3m08A1 PRO 25 HG2 -0.02 0.08 0.05 -0.04 2.03 2.10 3m08A1 PRO 25 HG3 -0.23 0.05 0.05 -0.04 2.03 1.87 3m08A1 PRO 25 HD2 -0.17 0.27 0.15 -0.04 3.68 3.89 3m08A1 PRO 25 HD3 -0.85 0.12 -0.11 -0.04 3.65 2.77 3m08A1 ASN 26 H -0.05 0.17 -0.23 -0.55 8.53 7.86 3m08A1 ASN 26 HA 0.05 0.09 0.32 -0.75 4.76 4.47 3m08A1 ASN 26 HB2 0.01 0.01 0.00 -0.04 2.88 2.86 3m08A1 ASN 26 HB3 0.24 0.04 -0.03 -0.04 2.79 2.99 3m08A1 ASN 26 HD21 0.09 0.00 -0.01 -0.04 7.03 7.07 3m08A1 ASN 26 HD22 0.19 0.11 0.04 -0.04 7.74 8.04 3m08A1 ASP 27 H -0.06 0.33 -0.33 -0.55 8.40 7.80 3m08A1 ASP 27 HA 0.27 0.10 0.47 -0.75 4.63 4.72 3m08A1 ASP 27 HB2 -0.14 -0.03 0.01 -0.04 2.71 2.51 3m08A1 ASP 27 HB3 0.01 0.10 0.04 -0.04 2.70 2.81 3m08A1 LEU 28 H 0.03 0.29 -0.11 -0.55 8.37 8.04 3m08A1 LEU 28 HA 0.06 0.07 0.55 -0.75 4.35 4.28 3m08A1 LEU 28 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 3m08A1 LEU 28 HB3 0.03 0.03 0.05 -0.04 1.64 1.72 3m08A1 LEU 28 HG 0.02 0.02 0.01 -0.04 1.64 1.65 3m08A1 LEU 28 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 3m08A1 LEU 28 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 3m08A1 LYS 29 H 0.03 0.43 -0.16 -0.55 8.42 8.17 3m08A1 LYS 29 HA -0.01 0.08 0.55 -0.75 4.32 4.18 3m08A1 LYS 29 HB2 0.03 0.09 0.11 -0.04 1.87 2.06 3m08A1 LYS 29 HB3 -0.00 0.00 -0.01 -0.04 1.79 1.74 3m08A1 LYS 29 HG2 0.00 0.01 -0.01 -0.04 1.46 1.43 3m08A1 LYS 29 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 3m08A1 LYS 29 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 3m08A1 LYS 29 HD3 0.02 -0.09 -0.15 -0.04 1.68 1.42 3m08A1 LYS 29 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 3m08A1 LYS 29 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 3m08A1 HIS 30 H 0.10 0.40 -0.23 -0.55 8.41 8.15 3m08A1 HIS 30 HA -0.22 0.03 0.42 -0.75 4.63 4.10 3m08A1 HIS 30 HB2 -0.35 0.01 0.11 -0.04 3.26 2.99 3m08A1 HIS 30 HB3 -0.01 0.18 0.22 -0.04 3.20 3.55 3m08A1 HIS 30 HD2 0.06 0.00 -0.14 -0.04 6.97 6.84 3m08A1 HIS 30 HE1 -0.21 0.01 -0.11 -0.04 7.75 7.40 3m08A1 VAL 31 H 0.04 0.53 -0.15 -0.55 8.24 8.11 3m08A1 VAL 31 HA -0.22 0.02 0.36 -0.75 4.13 3.54 3m08A1 VAL 31 HB 0.05 0.08 0.17 -0.04 2.12 2.38 3m08A1 VAL 31 HG13 0.18 -0.00 -0.21 -0.04 0.97 0.90 3m08A1 VAL 31 HG23 0.09 0.02 -0.01 -0.04 0.95 1.01 3m08A1 LYS 32 H -0.06 0.48 -0.25 -0.55 8.42 8.04 3m08A1 LYS 32 HA -0.10 0.02 0.33 -0.75 4.32 3.81 3m08A1 LYS 32 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 3m08A1 LYS 32 HB3 -0.06 0.09 0.17 -0.04 1.79 1.95 3m08A1 LYS 32 HG2 -0.07 0.02 -0.24 -0.04 1.46 1.13 3m08A1 LYS 32 HG3 -0.06 0.01 -0.01 -0.04 1.46 1.37 3m08A1 LYS 32 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 3m08A1 LYS 32 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 3m08A1 LYS 32 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.88 3m08A1 LYS 32 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 3m08A1 LYS 33 H -0.15 0.52 -0.22 -0.55 8.42 8.01 3m08A1 LYS 33 HA -0.11 0.01 0.34 -0.75 4.32 3.80 3m08A1 LYS 33 HB2 -0.11 0.03 0.11 -0.04 1.87 1.86 3m08A1 LYS 33 HB3 -0.20 0.05 0.09 -0.04 1.79 1.69 3m08A1 LYS 33 HG2 -0.10 0.04 -0.07 -0.04 1.46 1.29 3m08A1 LYS 33 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.32 3m08A1 LYS 33 HD2 -0.07 -0.05 -0.03 -0.04 1.69 1.50 3m08A1 LYS 33 HD3 -0.11 0.00 -0.05 -0.04 1.68 1.48 3m08A1 LYS 33 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.83 3m08A1 LYS 33 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.89 3m08A1 LEU 34 H -0.37 0.48 -0.15 -0.55 8.37 7.78 3m08A1 LEU 34 HA -0.32 0.01 0.40 -0.75 4.35 3.69 3m08A1 LEU 34 HB2 -0.62 0.08 0.12 -0.04 1.64 1.18 3m08A1 LEU 34 HB3 -0.85 -0.04 -0.08 -0.04 1.64 0.63 3m08A1 LEU 34 HG -0.73 0.03 -0.00 -0.04 1.64 0.89 3m08A1 LEU 34 HD13 -0.71 -0.03 -0.07 -0.04 0.93 0.07 3m08A1 LEU 34 HD23 -0.59 -0.01 -0.03 -0.04 0.89 0.22 3m08A1 SER 35 H -0.33 0.38 -0.27 -0.55 8.46 7.69 3m08A1 SER 35 HA -0.44 0.15 0.45 -0.75 4.49 3.90 3m08A1 SER 35 HB2 -0.34 -0.08 -0.08 -0.04 3.95 3.41 3m08A1 SER 35 HB3 -0.73 -0.07 -0.09 -0.04 3.93 3.00 3m08A1 THR 36 H -0.13 0.39 -0.11 -0.55 8.28 7.88 3m08A1 THR 36 HA -0.10 0.06 0.46 -0.75 4.39 4.06 3m08A1 THR 36 HB -0.08 0.02 0.12 -0.04 4.32 4.34 3m08A1 THR 36 HG23 -0.08 -0.01 -0.05 -0.04 1.22 1.04 3m08A1 GLY 37 H -0.11 0.65 0.53 -0.55 8.43 8.95 3m08A1 GLY 37 HA2 -0.15 -0.08 0.40 -0.51 4.01 3.68 3m08A1 GLY 37 HA3 -0.29 0.05 0.59 -0.51 4.01 3.85 3m08A1 HIS 38 H -0.06 0.50 -0.16 -0.55 8.41 8.14 3m08A1 HIS 38 HA 0.05 0.13 0.96 -0.75 4.63 5.02 3m08A1 HIS 38 HB2 0.12 0.06 0.10 -0.04 3.26 3.50 3m08A1 HIS 38 HB3 0.18 0.22 0.32 -0.04 3.20 3.87 3m08A1 HIS 38 HD2 -0.02 0.14 -0.17 -0.04 6.97 6.88 3m08A1 HIS 38 HE1 0.11 -0.10 -0.00 -0.04 7.75 7.71 3m08A1 THR 39 H 0.26 0.52 0.34 -0.55 8.28 8.85 3m08A1 THR 39 HA 0.03 0.19 1.20 -0.75 4.39 5.05 3m08A1 THR 39 HB 0.07 0.05 0.04 -0.04 4.32 4.45 3m08A1 THR 39 HG23 0.01 -0.04 -0.22 -0.04 1.22 0.93 3m08A1 LEU 40 H -0.05 0.76 0.38 -0.55 8.37 8.92 3m08A1 LEU 40 HA 0.03 0.26 1.08 -0.75 4.35 4.97 3m08A1 LEU 40 HB2 -0.24 -0.04 0.20 -0.04 1.64 1.52 3m08A1 LEU 40 HB3 -0.44 -0.06 0.02 -0.04 1.64 1.12 3m08A1 LEU 40 HG -0.27 0.06 -0.16 -0.04 1.64 1.23 3m08A1 LEU 40 HD13 -1.02 -0.02 -0.08 -0.04 0.93 -0.24 3m08A1 LEU 40 HD23 -0.32 0.02 -0.09 -0.04 0.89 0.46 3m08A1 VAL 41 H 0.09 0.74 0.38 -0.55 8.24 8.90 3m08A1 VAL 41 HA -0.02 0.32 1.04 -0.75 4.13 4.72 3m08A1 VAL 41 HB 0.03 -0.02 0.10 -0.04 2.12 2.19 3m08A1 VAL 41 HG13 -0.04 -0.04 -0.15 -0.04 0.97 0.69 3m08A1 VAL 41 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.74 3m08A1 MET 42 H -0.01 0.67 0.39 -0.55 8.47 8.97 3m08A1 MET 42 HA 0.03 0.22 1.01 -0.75 4.52 5.03 3m08A1 MET 42 HB2 0.16 -0.11 -0.05 -0.04 2.15 2.11 3m08A1 MET 42 HB3 0.28 0.04 -0.25 -0.04 2.03 2.06 3m08A1 MET 42 HG2 0.07 0.16 -0.03 -0.04 2.63 2.79 3m08A1 MET 42 HG3 0.14 0.01 -0.24 -0.04 2.56 2.42 3m08A1 MET 42 HE3 -0.01 0.01 -0.14 -0.04 2.10 1.92 3m08A1 GLY 43 H -0.05 0.48 0.49 -0.55 8.43 8.79 3m08A1 GLY 43 HA2 -0.06 0.26 0.73 -0.51 4.01 4.42 3m08A1 GLY 43 HA3 -0.05 -0.18 0.50 -0.51 4.01 3.78 3m08A1 ARG 44 H -0.06 0.27 0.29 -0.55 8.46 8.41 3m08A1 ARG 44 HA -0.04 0.16 0.29 -0.75 4.34 3.99 3m08A1 ARG 44 HB2 -0.14 0.11 0.16 -0.04 1.90 2.00 3m08A1 ARG 44 HB3 -0.01 -0.08 0.17 -0.04 1.80 1.84 3m08A1 ARG 44 HG2 0.12 0.04 0.02 -0.04 1.67 1.80 3m08A1 ARG 44 HG3 0.01 0.00 0.00 -0.04 1.67 1.65 3m08A1 ARG 44 HD2 0.09 -0.03 -0.44 -0.04 3.22 2.80 3m08A1 ARG 44 HD3 0.14 0.07 -0.08 -0.04 3.22 3.31 3m08A1 LYS 45 H 0.01 0.02 -0.10 -0.55 8.42 7.80 3m08A1 LYS 45 HA 0.04 0.17 0.40 -0.75 4.32 4.17 3m08A1 LYS 45 HB2 -0.00 -0.13 0.06 -0.04 1.87 1.75 3m08A1 LYS 45 HB3 -0.00 0.06 -0.00 -0.04 1.79 1.80 3m08A1 LYS 45 HG2 0.01 0.10 0.02 -0.04 1.46 1.55 3m08A1 LYS 45 HG3 0.01 -0.07 0.07 -0.04 1.46 1.43 3m08A1 LYS 45 HD2 -0.00 -0.08 0.03 -0.04 1.69 1.59 3m08A1 LYS 45 HD3 -0.01 0.03 0.00 -0.04 1.68 1.67 3m08A1 LYS 45 HE2 0.01 0.06 0.01 -0.04 2.99 3.02 3m08A1 LYS 45 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 3m08A1 THR 46 H 0.01 -0.03 -0.26 -0.55 8.28 7.45 3m08A1 THR 46 HA -0.00 0.06 0.41 -0.75 4.39 4.10 3m08A1 THR 46 HB 0.05 0.13 -0.09 -0.04 4.32 4.37 3m08A1 THR 46 HG23 0.05 0.06 -0.21 -0.04 1.22 1.09 3m08A1 PHE 47 H 0.19 0.39 -0.31 -0.55 8.34 8.05 3m08A1 PHE 47 HA 0.07 0.08 0.31 -0.75 4.62 4.32 3m08A1 PHE 47 HB2 0.04 0.01 -0.08 -0.04 3.15 3.08 3m08A1 PHE 47 HB3 0.06 0.05 0.03 -0.04 3.06 3.16 3m08A1 PHE 47 HD2 0.15 -0.01 -0.22 -0.04 7.28 7.16 3m08A1 PHE 47 HE2 0.07 0.01 -0.37 -0.04 7.38 7.06 3m08A1 PHE 47 HZ 0.05 0.06 -0.23 -0.04 7.32 7.16 3m08A1 GLU 48 H 0.15 0.49 -0.09 -0.55 8.60 8.60 3m08A1 GLU 48 HA -0.13 0.06 0.30 -0.75 4.29 3.77 3m08A1 GLU 48 HB2 0.05 -0.02 0.11 -0.04 2.09 2.18 3m08A1 GLU 48 HB3 0.02 0.00 0.03 -0.04 1.99 2.00 3m08A1 GLU 48 HG2 0.26 0.14 0.04 -0.04 2.34 2.75 3m08A1 GLU 48 HG3 0.14 -0.08 -0.02 -0.04 2.34 2.33 3m08A1 SER 49 H -0.04 0.33 -0.41 -0.55 8.46 7.79 3m08A1 SER 49 HA -0.06 0.03 0.49 -0.75 4.49 4.19 3m08A1 SER 49 HB2 -0.05 -0.09 0.15 -0.04 3.95 3.92 3m08A1 SER 49 HB3 -0.04 0.06 0.17 -0.04 3.93 4.08 3m08A1 ILE 50 H -0.10 0.38 -0.06 -0.55 8.25 7.92 3m08A1 ILE 50 HA -0.06 -0.01 0.52 -0.75 4.18 3.88 3m08A1 ILE 50 HB -0.12 0.08 0.13 -0.04 1.89 1.95 3m08A1 ILE 50 HG12 0.05 -0.06 0.03 -0.04 1.49 1.47 3m08A1 ILE 50 HG13 0.02 -0.00 0.06 -0.04 1.21 1.25 3m08A1 ILE 50 HG23 -0.02 -0.04 -0.06 -0.04 0.93 0.78 3m08A1 ILE 50 HD13 0.28 -0.02 -0.06 -0.04 0.88 1.04 3m08A1 GLY 51 H -0.44 0.59 -0.15 -0.55 8.43 7.89 3m08A1 GLY 51 HA2 -0.25 0.02 0.26 -0.51 4.01 3.53 3m08A1 GLY 51 HA3 -0.15 0.11 0.40 -0.51 4.01 3.85 3m08A1 LYS 52 H -0.26 0.28 -0.39 -0.55 8.42 7.50 3m08A1 LYS 52 HA 0.02 0.07 0.48 -0.75 4.32 4.14 3m08A1 LYS 52 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 3m08A1 LYS 52 HB3 -0.03 0.03 -0.23 -0.04 1.79 1.52 3m08A1 LYS 52 HG2 -0.05 -0.01 -0.16 -0.04 1.46 1.21 3m08A1 LYS 52 HG3 -0.00 0.20 -0.38 -0.04 1.46 1.23 3m08A1 LYS 52 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 3m08A1 LYS 52 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 3m08A1 LYS 52 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.88 3m08A1 LYS 52 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.87 3m08A1 PRO 53 HA 0.24 -0.00 0.44 -0.51 4.44 4.60 3m08A1 PRO 53 HB2 0.05 0.04 -0.13 -0.04 2.28 2.20 3m08A1 PRO 53 HB3 0.09 0.09 0.05 -0.04 2.02 2.21 3m08A1 PRO 53 HG2 0.07 0.02 0.05 -0.04 2.03 2.13 3m08A1 PRO 53 HG3 0.14 0.03 -0.13 -0.04 2.03 2.03 3m08A1 PRO 53 HD2 0.08 0.07 0.13 -0.04 3.68 3.93 3m08A1 PRO 53 HD3 0.21 0.10 0.15 -0.04 3.65 4.07 3m08A1 LEU 54 H 0.02 0.07 0.11 -0.55 8.37 8.02 3m08A1 LEU 54 HA -0.01 0.14 0.70 -0.75 4.35 4.43 3m08A1 LEU 54 HB2 -0.10 -0.03 0.04 -0.04 1.64 1.51 3m08A1 LEU 54 HB3 -0.05 0.07 -0.02 -0.04 1.64 1.59 3m08A1 LEU 54 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 3m08A1 LEU 54 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.79 3m08A1 LEU 54 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 3m08A1 PRO 55 HA -0.02 0.02 0.33 -0.51 4.44 4.27 3m08A1 PRO 55 HB2 -0.02 0.02 -0.04 -0.04 2.28 2.20 3m08A1 PRO 55 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 3m08A1 PRO 55 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 3m08A1 PRO 55 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 3m08A1 PRO 55 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 3m08A1 PRO 55 HD3 -0.01 0.26 0.20 -0.04 3.65 4.06 3m08A1 ASN 56 H -0.03 0.10 0.18 -0.55 8.53 8.24 3m08A1 ASN 56 HA -0.04 -0.01 0.35 -0.75 4.76 4.30 3m08A1 ASN 56 HB2 -0.05 0.22 -0.11 -0.04 2.88 2.90 3m08A1 ASN 56 HB3 -0.05 -0.02 0.19 -0.04 2.79 2.86 3m08A1 ASN 56 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.87 3m08A1 ASN 56 HD22 -0.03 0.07 -0.15 -0.04 7.74 7.58 3m08A1 ARG 57 H -0.05 0.34 -0.01 -0.55 8.46 8.20 3m08A1 ARG 57 HA -0.05 0.04 0.27 -0.75 4.34 3.84 3m08A1 ARG 57 HB2 -0.05 0.22 0.16 -0.04 1.90 2.19 3m08A1 ARG 57 HB3 -0.08 0.01 0.00 -0.04 1.80 1.69 3m08A1 ARG 57 HG2 -0.09 0.02 -0.56 -0.04 1.67 1.00 3m08A1 ARG 57 HG3 -0.14 -0.03 -0.25 -0.04 1.67 1.21 3m08A1 ARG 57 HD2 -0.08 -0.05 -0.60 -0.04 3.22 2.46 3m08A1 ARG 57 HD3 -0.09 0.12 -0.23 -0.04 3.22 2.97 3m08A1 ARG 58 H -0.02 0.70 0.31 -0.55 8.46 8.90 3m08A1 ARG 58 HA -0.03 0.04 0.68 -0.75 4.34 4.28 3m08A1 ARG 58 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 3m08A1 ARG 58 HB3 -0.00 0.00 0.18 -0.04 1.80 1.94 3m08A1 ARG 58 HG2 -0.03 -0.01 -0.28 -0.04 1.67 1.31 3m08A1 ARG 58 HG3 -0.02 -0.03 -0.00 -0.04 1.67 1.58 3m08A1 ARG 58 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 3m08A1 ARG 58 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 3m08A1 ASN 59 H -0.03 0.23 0.29 -0.55 8.53 8.47 3m08A1 ASN 59 HA -0.06 0.16 1.02 -0.75 4.76 5.12 3m08A1 ASN 59 HB2 -0.01 0.16 0.33 -0.04 2.88 3.31 3m08A1 ASN 59 HB3 0.00 -0.06 0.03 -0.04 2.79 2.72 3m08A1 ASN 59 HD21 -0.04 0.43 0.02 -0.04 7.03 7.40 3m08A1 ASN 59 HD22 -0.03 0.04 0.06 -0.04 7.74 7.77 3m08A1 VAL 60 H -0.05 0.80 0.36 -0.55 8.24 8.80 3m08A1 VAL 60 HA -0.09 0.34 1.13 -0.75 4.13 4.76 3m08A1 VAL 60 HB -0.05 0.03 0.15 -0.04 2.12 2.21 3m08A1 VAL 60 HG13 -0.09 -0.03 -0.27 -0.04 0.97 0.54 3m08A1 VAL 60 HG23 -0.04 -0.00 -0.23 -0.04 0.95 0.64 3m08A1 VAL 61 H -0.18 0.72 0.36 -0.55 8.24 8.60 3m08A1 VAL 61 HA -0.15 0.28 1.08 -0.75 4.13 4.58 3m08A1 VAL 61 HB -0.49 0.02 0.02 -0.04 2.12 1.64 3m08A1 VAL 61 HG13 -0.57 -0.03 -0.33 -0.04 0.97 -0.00 3m08A1 VAL 61 HG23 -0.40 0.00 -0.24 -0.04 0.95 0.27 3m08A1 LEU 62 H -0.14 0.64 0.29 -0.55 8.37 8.61 3m08A1 LEU 62 HA -0.18 0.31 0.85 -0.75 4.35 4.58 3m08A1 LEU 62 HB2 -0.09 0.05 -0.10 -0.04 1.64 1.46 3m08A1 LEU 62 HB3 -0.09 -0.10 0.04 -0.04 1.64 1.46 3m08A1 LEU 62 HG -0.05 -0.06 -0.35 -0.04 1.64 1.13 3m08A1 LEU 62 HD13 -0.05 0.06 -0.43 -0.04 0.93 0.47 3m08A1 LEU 62 HD23 -0.05 -0.02 -0.18 -0.04 0.89 0.60 3m08A1 THR 63 H -0.13 0.76 0.35 -0.55 8.28 8.72 3m08A1 THR 63 HA -0.07 -0.01 0.72 -0.75 4.39 4.28 3m08A1 THR 63 HB -0.32 0.03 -0.16 -0.04 4.32 3.83 3m08A1 THR 63 HG23 -0.31 0.07 -0.11 -0.04 1.22 0.83 3m08A1 SER 64 H 0.01 0.10 0.17 -0.55 8.46 8.20 3m08A1 SER 64 HA 0.06 0.26 0.81 -0.75 4.49 4.86 3m08A1 SER 64 HB2 -0.01 0.05 0.17 -0.04 3.95 4.12 3m08A1 SER 64 HB3 0.01 0.00 0.11 -0.04 3.93 4.02 3m08A1 ASP 65 H 0.06 -0.02 -0.17 -0.55 8.40 7.73 3m08A1 ASP 65 HA 0.04 0.09 0.51 -0.75 4.63 4.51 3m08A1 ASP 65 HB2 0.09 -0.01 0.09 -0.04 2.71 2.85 3m08A1 ASP 65 HB3 0.18 0.03 0.14 -0.04 2.70 3.02 3m08A1 THR 66 H -0.03 0.23 0.25 -0.55 8.28 8.17 3m08A1 THR 66 HA -0.05 0.17 0.41 -0.75 4.39 4.17 3m08A1 THR 66 HB -0.07 0.04 0.12 -0.04 4.32 4.36 3m08A1 THR 66 HG23 -0.30 0.04 0.05 -0.04 1.22 0.96 3m08A1 SER 67 H 0.07 -0.05 -0.35 -0.55 8.46 7.58 3m08A1 SER 67 HA 0.04 0.23 0.73 -0.75 4.49 4.74 3m08A1 SER 67 HB2 0.04 -0.07 -0.01 -0.04 3.95 3.87 3m08A1 SER 67 HB3 0.02 0.03 0.05 -0.04 3.93 3.99 3m08A1 PHE 68 H 0.24 0.30 -0.39 -0.55 8.34 7.94 3m08A1 PHE 68 HA 0.01 -0.03 0.28 -0.75 4.62 4.13 3m08A1 PHE 68 HB2 0.04 -0.12 0.08 -0.04 3.15 3.10 3m08A1 PHE 68 HB3 0.04 0.10 0.07 -0.04 3.06 3.23 3m08A1 PHE 68 HD2 -0.04 -0.02 -0.21 -0.04 7.28 6.97 3m08A1 PHE 68 HE2 -0.12 0.01 -0.15 -0.04 7.38 7.07 3m08A1 PHE 68 HZ -0.60 0.03 -0.17 -0.04 7.32 6.55 3m08A1 ASN 69 H -0.43 0.18 0.13 -0.55 8.53 7.86 3m08A1 ASN 69 HA -0.07 0.09 0.54 -0.75 4.76 4.57 3m08A1 ASN 69 HB2 -0.02 0.12 -0.16 -0.04 2.88 2.78 3m08A1 ASN 69 HB3 -0.08 -0.01 0.07 -0.04 2.79 2.73 3m08A1 ASN 69 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 3m08A1 ASN 69 HD22 -0.00 0.07 0.02 -0.04 7.74 7.78 3m08A1 VAL 70 H -0.14 0.30 0.03 -0.55 8.24 7.88 3m08A1 VAL 70 HA -0.14 0.16 0.92 -0.75 4.13 4.33 3m08A1 VAL 70 HB -0.19 -0.04 -0.03 -0.04 2.12 1.82 3m08A1 VAL 70 HG13 0.13 0.06 -0.13 -0.04 0.97 1.00 3m08A1 VAL 70 HG23 -0.52 -0.02 -0.25 -0.04 0.95 0.13 3m08A1 GLU 71 H -0.04 0.15 0.10 -0.55 8.60 8.27 3m08A1 GLU 71 HA -0.02 0.01 0.48 -0.75 4.29 4.01 3m08A1 GLU 71 HB2 -0.01 0.01 0.14 -0.04 2.09 2.18 3m08A1 GLU 71 HB3 -0.00 0.02 0.15 -0.04 1.99 2.12 3m08A1 GLY 72 H -0.01 0.12 0.23 -0.55 8.43 8.23 3m08A1 GLY 72 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 3m08A1 GLY 72 HA3 0.02 0.12 0.56 -0.51 4.01 4.20 3m08A1 VAL 73 H -0.02 0.52 -0.06 -0.55 8.24 8.12 3m08A1 VAL 73 HA -0.05 0.27 1.09 -0.75 4.13 4.68 3m08A1 VAL 73 HB -0.07 -0.03 0.01 -0.04 2.12 1.99 3m08A1 VAL 73 HG13 -0.18 -0.02 -0.24 -0.04 0.97 0.49 3m08A1 VAL 73 HG23 -0.18 0.01 -0.28 -0.04 0.95 0.46 3m08A1 ASP 74 H -0.05 0.77 0.40 -0.55 8.40 8.96 3m08A1 ASP 74 HA -0.03 0.12 0.95 -0.75 4.63 4.92 3m08A1 ASP 74 HB2 -0.05 0.02 0.09 -0.04 2.71 2.73 3m08A1 ASP 74 HB3 -0.04 0.02 0.02 -0.04 2.70 2.66 3m08A1 VAL 75 H -0.05 0.19 0.18 -0.55 8.24 8.01 3m08A1 VAL 75 HA -0.20 0.20 1.09 -0.75 4.13 4.47 3m08A1 VAL 75 HB 0.07 -0.04 -0.08 -0.04 2.12 2.02 3m08A1 VAL 75 HG13 -0.03 0.01 0.03 -0.04 0.97 0.95 3m08A1 VAL 75 HG23 -0.38 0.01 -0.07 -0.04 0.95 0.47 3m08A1 ILE 76 H -0.27 0.64 0.33 -0.55 8.25 8.41 3m08A1 ILE 76 HA -0.25 0.19 0.75 -0.75 4.18 4.11 3m08A1 ILE 76 HB -0.10 -0.14 0.08 -0.04 1.89 1.69 3m08A1 ILE 76 HG12 -0.14 0.06 -0.28 -0.04 1.49 1.09 3m08A1 ILE 76 HG13 -0.14 -0.12 -0.19 -0.04 1.21 0.72 3m08A1 ILE 76 HG23 -0.09 0.03 -0.22 -0.04 0.93 0.61 3m08A1 ILE 76 HD13 -0.09 0.03 -0.19 -0.04 0.88 0.59 3m08A1 HIS 77 H -0.06 0.10 0.17 -0.55 8.41 8.07 3m08A1 HIS 77 HA -0.05 0.37 1.06 -0.75 4.63 5.26 3m08A1 HIS 77 HB2 -0.01 -0.02 0.04 -0.04 3.26 3.23 3m08A1 HIS 77 HB3 -0.02 -0.02 0.16 -0.04 3.20 3.28 3m08A1 HIS 77 HD2 -0.00 -0.00 -0.08 -0.04 6.97 6.84 3m08A1 HIS 77 HE1 0.01 0.19 -0.30 -0.04 7.75 7.61 3m08A1 SER 78 H -0.00 0.16 0.11 -0.55 8.46 8.18 3m08A1 SER 78 HA 0.02 0.18 0.60 -0.75 4.49 4.54 3m08A1 SER 78 HB2 0.04 0.00 0.13 -0.04 3.95 4.08 3m08A1 SER 78 HB3 0.05 0.15 -0.20 -0.04 3.93 3.89 3m08A1 ILE 79 H 0.02 0.23 0.11 -0.55 8.25 8.06 3m08A1 ILE 79 HA -0.04 0.10 0.41 -0.75 4.18 3.89 3m08A1 ILE 79 HB 0.06 -0.01 0.12 -0.04 1.89 2.01 3m08A1 ILE 79 HG12 0.01 -0.09 0.04 -0.04 1.49 1.42 3m08A1 ILE 79 HG13 0.03 0.09 0.02 -0.04 1.21 1.31 3m08A1 ILE 79 HG23 0.05 0.04 -0.14 -0.04 0.93 0.84 3m08A1 ILE 79 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 3m08A1 GLU 80 H 0.07 0.08 -0.16 -0.55 8.60 8.05 3m08A1 GLU 80 HA 0.39 0.13 0.29 -0.75 4.29 4.34 3m08A1 GLU 80 HB2 0.08 -0.02 -0.03 -0.04 2.09 2.08 3m08A1 GLU 80 HB3 0.13 0.09 0.04 -0.04 1.99 2.20 3m08A1 GLU 80 HG2 0.08 -0.10 0.05 -0.04 2.34 2.33 3m08A1 GLU 80 HG3 0.06 0.06 0.01 -0.04 2.34 2.44 3m08A1 ASP 81 H 0.02 0.19 -0.66 -0.55 8.40 7.40 3m08A1 ASP 81 HA 0.03 0.10 0.43 -0.75 4.63 4.43 3m08A1 ASP 81 HB2 -0.04 0.20 0.11 -0.04 2.71 2.94 3m08A1 ASP 81 HB3 -0.03 0.06 -0.00 -0.04 2.70 2.68 3m08A1 ILE 82 H -0.14 0.55 -0.19 -0.55 8.25 7.92 3m08A1 ILE 82 HA -0.12 0.02 0.29 -0.75 4.18 3.63 3m08A1 ILE 82 HB -0.58 0.12 0.11 -0.04 1.89 1.50 3m08A1 ILE 82 HG12 -0.12 -0.03 -0.03 -0.04 1.49 1.27 3m08A1 ILE 82 HG13 -0.14 -0.03 0.09 -0.04 1.21 1.08 3m08A1 ILE 82 HG23 -0.25 0.01 -0.15 -0.04 0.93 0.49 3m08A1 ILE 82 HD13 -0.13 -0.03 -0.03 -0.04 0.88 0.66 3m08A1 TYR 83 H -0.15 0.20 -0.35 -0.55 8.29 7.43 3m08A1 TYR 83 HA 0.01 0.13 0.28 -0.75 4.56 4.23 3m08A1 TYR 83 HB2 0.01 0.06 0.02 -0.04 3.06 3.11 3m08A1 TYR 83 HB3 0.01 0.01 0.09 -0.04 2.98 3.04 3m08A1 TYR 83 HD2 0.01 0.06 0.03 -0.04 7.15 7.21 3m08A1 TYR 83 HE2 0.02 -0.03 -0.10 -0.04 6.85 6.70 3m08A1 GLN 84 H 0.05 0.33 -0.55 -0.55 8.47 7.75 3m08A1 GLN 84 HA 0.06 0.11 0.65 -0.75 4.36 4.43 3m08A1 GLN 84 HB2 0.02 0.05 -0.00 -0.04 2.15 2.18 3m08A1 GLN 84 HB3 0.03 -0.06 0.10 -0.04 2.02 2.05 3m08A1 GLN 84 HG2 0.06 0.06 0.05 -0.04 2.40 2.53 3m08A1 GLN 84 HG3 0.04 -0.09 -0.00 -0.04 2.39 2.29 3m08A1 GLN 84 HE21 0.09 -0.03 -0.11 -0.04 6.97 6.88 3m08A1 GLN 84 HE22 0.13 0.23 -0.02 -0.04 7.69 7.99 3m08A1 LEU 85 H 0.01 0.40 -0.27 -0.55 8.37 7.96 3m08A1 LEU 85 HA 0.01 0.02 0.52 -0.75 4.35 4.15 3m08A1 LEU 85 HB2 -0.01 0.11 0.10 -0.04 1.64 1.80 3m08A1 LEU 85 HB3 0.00 0.01 -0.05 -0.04 1.64 1.57 3m08A1 LEU 85 HG -0.03 0.08 0.03 -0.04 1.64 1.68 3m08A1 LEU 85 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 3m08A1 LEU 85 HD23 -0.02 -0.03 -0.12 -0.04 0.89 0.68 3m08A1 PRO 86 HA 0.03 0.07 0.41 -0.51 4.44 4.44 3m08A1 PRO 86 HB2 0.03 -0.01 -0.04 -0.04 2.28 2.21 3m08A1 PRO 86 HB3 0.02 -0.03 0.09 -0.04 2.02 2.07 3m08A1 PRO 86 HG2 0.01 -0.04 0.07 -0.04 2.03 2.04 3m08A1 PRO 86 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 3m08A1 PRO 86 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 3m08A1 PRO 86 HD3 0.01 0.20 0.33 -0.04 3.65 4.15 3m08A1 GLY 87 H 0.04 0.05 0.15 -0.55 8.43 8.11 3m08A1 GLY 87 HA2 0.07 -0.04 0.32 -0.51 4.01 3.85 3m08A1 GLY 87 HA3 0.10 0.06 0.31 -0.51 4.01 3.96 3m08A1 HIS 88 H 0.24 0.06 0.18 -0.55 8.41 8.34 3m08A1 HIS 88 HA -0.12 0.37 0.80 -0.75 4.63 4.93 3m08A1 HIS 88 HB2 -0.14 -0.06 0.12 -0.04 3.26 3.15 3m08A1 HIS 88 HB3 -0.30 -0.04 0.18 -0.04 3.20 3.00 3m08A1 HIS 88 HD2 -0.48 0.26 -0.14 -0.04 6.97 6.56 3m08A1 HIS 88 HE1 -0.03 -0.05 -0.09 -0.04 7.75 7.53 3m08A1 VAL 89 H 0.06 0.82 0.40 -0.55 8.24 8.97 3m08A1 VAL 89 HA 0.04 0.16 0.94 -0.75 4.13 4.51 3m08A1 VAL 89 HB 0.00 0.01 0.17 -0.04 2.12 2.26 3m08A1 VAL 89 HG13 0.01 -0.06 -0.24 -0.04 0.97 0.64 3m08A1 VAL 89 HG23 0.02 0.06 -0.25 -0.04 0.95 0.73 3m08A1 PHE 90 H 0.21 0.83 0.40 -0.55 8.34 9.22 3m08A1 PHE 90 HA 0.08 0.24 1.03 -0.75 4.62 5.21 3m08A1 PHE 90 HB2 -0.01 0.01 0.17 -0.04 3.15 3.27 3m08A1 PHE 90 HB3 0.10 -0.04 -0.12 -0.04 3.06 2.95 3m08A1 PHE 90 HD2 -0.09 0.06 -0.13 -0.04 7.28 7.08 3m08A1 PHE 90 HE2 -0.61 -0.00 -0.11 -0.04 7.38 6.62 3m08A1 PHE 90 HZ -0.80 0.06 -0.10 -0.04 7.32 6.43 3m08A1 ILE 91 H 0.21 0.88 0.40 -0.55 8.25 9.19 3m08A1 ILE 91 HA 0.15 0.08 0.84 -0.75 4.18 4.49 3m08A1 ILE 91 HB 0.31 -0.06 0.25 -0.04 1.89 2.35 3m08A1 ILE 91 HG12 0.12 0.19 0.00 -0.04 1.49 1.76 3m08A1 ILE 91 HG13 0.13 -0.03 -0.07 -0.04 1.21 1.20 3m08A1 ILE 91 HG23 0.09 -0.03 -0.15 -0.04 0.93 0.80 3m08A1 ILE 91 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 3m08A1 PHE 92 H 0.21 0.82 0.51 -0.55 8.34 9.33 3m08A1 PHE 92 HA 0.18 0.19 0.40 -0.75 4.62 4.63 3m08A1 PHE 92 HB2 0.06 0.06 0.05 -0.04 3.15 3.29 3m08A1 PHE 92 HB3 0.02 -0.06 -0.06 -0.04 3.06 2.92 3m08A1 PHE 92 HD2 0.04 -0.01 -0.09 -0.04 7.28 7.17 3m08A1 PHE 92 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.27 3m08A1 PHE 92 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.22 3m08A1 GLY 93 H -0.24 0.09 0.10 -0.55 8.43 7.84 3m08A1 GLY 93 HA2 -1.52 0.08 0.36 -0.51 4.01 2.43 3m08A1 GLY 93 HA3 -0.33 0.20 0.89 -0.51 4.01 4.26 3m08A1 GLY 94 H -0.15 -0.10 0.14 -0.55 8.43 7.78 3m08A1 GLY 94 HA2 -0.25 0.29 0.38 -0.51 4.01 3.92 3m08A1 GLY 94 HA3 -0.09 0.03 0.36 -0.51 4.01 3.80 3m08A1 GLN 95 H 0.04 0.15 0.11 -0.55 8.47 8.23 3m08A1 GLN 95 HA 0.27 0.23 0.38 -0.75 4.36 4.48 3m08A1 GLN 95 HB2 0.15 -0.06 0.16 -0.04 2.15 2.36 3m08A1 GLN 95 HB3 0.07 -0.09 0.18 -0.04 2.02 2.15 3m08A1 GLN 95 HG2 0.09 -0.01 -0.21 -0.04 2.40 2.22 3m08A1 GLN 95 HG3 0.15 0.36 0.15 -0.04 2.39 3.02 3m08A1 GLN 95 HE21 0.09 0.08 0.06 -0.04 6.97 7.15 3m08A1 GLN 95 HE22 0.07 -0.02 -0.00 -0.04 7.69 7.69 3m08A1 THR 96 H -0.01 -0.01 -0.13 -0.55 8.28 7.58 3m08A1 THR 96 HA 0.02 0.16 0.34 -0.75 4.39 4.15 3m08A1 THR 96 HB -0.03 -0.13 0.08 -0.04 4.32 4.20 3m08A1 THR 96 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.13 3m08A1 LEU 97 H -0.12 -0.06 -0.26 -0.55 8.37 7.38 3m08A1 LEU 97 HA -0.05 0.08 0.38 -0.75 4.35 4.01 3m08A1 LEU 97 HB2 -0.27 -0.15 -0.37 -0.04 1.64 0.81 3m08A1 LEU 97 HB3 -0.22 0.09 -0.21 -0.04 1.64 1.25 3m08A1 LEU 97 HG -0.09 0.12 -0.11 -0.04 1.64 1.53 3m08A1 LEU 97 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.79 3m08A1 LEU 97 HD23 -0.07 -0.06 -0.03 -0.04 0.89 0.69 3m08A1 PHE 98 H -0.19 0.49 -0.18 -0.55 8.34 7.91 3m08A1 PHE 98 HA 0.04 0.05 0.36 -0.75 4.62 4.32 3m08A1 PHE 98 HB2 0.00 0.08 0.16 -0.04 3.15 3.35 3m08A1 PHE 98 HB3 -0.25 0.04 0.03 -0.04 3.06 2.83 3m08A1 PHE 98 HD2 0.22 -0.04 -0.16 -0.04 7.28 7.27 3m08A1 PHE 98 HE2 0.14 0.11 -0.10 -0.04 7.38 7.48 3m08A1 PHE 98 HZ 0.03 0.32 -0.13 -0.04 7.32 7.50 3m08A1 GLU 99 H 0.08 0.54 -0.06 -0.55 8.60 8.62 3m08A1 GLU 99 HA -0.02 0.05 0.44 -0.75 4.29 4.01 3m08A1 GLU 99 HB2 0.03 0.04 0.17 -0.04 2.09 2.29 3m08A1 GLU 99 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 3m08A1 GLU 99 HG2 -0.00 0.00 0.06 -0.04 2.34 2.36 3m08A1 GLU 99 HG3 0.04 0.08 0.11 -0.04 2.34 2.53 3m08A1 GLU 100 H 0.03 0.38 -0.23 -0.55 8.60 8.24 3m08A1 GLU 100 HA 0.04 0.05 0.46 -0.75 4.29 4.08 3m08A1 GLU 100 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 3m08A1 GLU 100 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 3m08A1 GLU 100 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 3m08A1 GLU 100 HG3 0.01 0.24 0.10 -0.04 2.34 2.65 3m08A1 MET 101 H 0.08 0.34 -0.31 -0.55 8.47 8.03 3m08A1 MET 101 HA 0.10 0.21 0.90 -0.75 4.52 4.97 3m08A1 MET 101 HB2 0.14 0.05 0.00 -0.04 2.15 2.30 3m08A1 MET 101 HB3 0.11 -0.04 0.01 -0.04 2.03 2.07 3m08A1 MET 101 HG2 0.03 0.03 -0.10 -0.04 2.63 2.55 3m08A1 MET 101 HG3 0.03 -0.06 -0.08 -0.04 2.56 2.42 3m08A1 MET 101 HE3 -0.06 0.00 -0.07 -0.04 2.10 1.93 3m08A1 ILE 102 H 0.07 0.50 0.04 -0.55 8.25 8.30 3m08A1 ILE 102 HA 0.13 0.00 0.24 -0.75 4.18 3.81 3m08A1 ILE 102 HB -0.12 0.05 0.11 -0.04 1.89 1.89 3m08A1 ILE 102 HG12 0.18 0.02 -0.11 -0.04 1.49 1.54 3m08A1 ILE 102 HG13 0.01 -0.05 0.03 -0.04 1.21 1.16 3m08A1 ILE 102 HG23 0.00 0.03 -0.02 -0.04 0.93 0.91 3m08A1 ILE 102 HD13 -0.27 -0.01 -0.12 -0.04 0.88 0.43 3m08A1 ASP 103 H 0.09 0.12 -0.35 -0.55 8.40 7.72 3m08A1 ASP 103 HA 0.13 0.16 0.61 -0.75 4.63 4.77 3m08A1 ASP 103 HB2 0.07 0.01 -0.01 -0.04 2.71 2.74 3m08A1 ASP 103 HB3 0.05 0.01 0.10 -0.04 2.70 2.82 3m08A1 LYS 104 H 0.14 0.49 -0.38 -0.55 8.42 8.12 3m08A1 LYS 104 HA 0.10 0.18 0.83 -0.75 4.32 4.68 3m08A1 LYS 104 HB2 0.16 0.04 0.05 -0.04 1.87 2.09 3m08A1 LYS 104 HB3 0.24 -0.04 0.05 -0.04 1.79 1.99 3m08A1 LYS 104 HG2 0.11 -0.12 -0.20 -0.04 1.46 1.21 3m08A1 LYS 104 HG3 0.17 -0.00 0.01 -0.04 1.46 1.60 3m08A1 LYS 104 HD2 0.11 -0.04 -0.03 -0.04 1.69 1.69 3m08A1 LYS 104 HD3 0.07 0.13 -0.13 -0.04 1.68 1.71 3m08A1 LYS 104 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 3m08A1 LYS 104 HE3 0.06 -0.01 -0.11 -0.04 2.99 2.89 3m08A1 VAL 105 H 0.19 0.16 -0.03 -0.55 8.24 8.02 3m08A1 VAL 105 HA 0.14 0.07 0.38 -0.75 4.13 3.96 3m08A1 VAL 105 HB 0.17 0.06 0.04 -0.04 2.12 2.35 3m08A1 VAL 105 HG13 0.15 0.02 -0.18 -0.04 0.97 0.92 3m08A1 VAL 105 HG23 0.27 -0.00 -0.11 -0.04 0.95 1.07 3m08A1 ASP 106 H 0.12 0.45 0.39 -0.55 8.40 8.80 3m08A1 ASP 106 HA 0.08 0.09 0.65 -0.75 4.63 4.70 3m08A1 ASP 106 HB2 0.08 0.04 0.22 -0.04 2.71 3.00 3m08A1 ASP 106 HB3 0.05 -0.04 0.12 -0.04 2.70 2.79 3m08A1 ASP 107 H 0.18 0.30 0.27 -0.55 8.40 8.60 3m08A1 ASP 107 HA 0.41 0.14 0.87 -0.75 4.63 5.30 3m08A1 ASP 107 HB2 0.07 0.15 0.17 -0.04 2.71 3.05 3m08A1 ASP 107 HB3 0.12 0.00 -0.14 -0.04 2.70 2.65 3m08A1 MET 108 H -0.06 0.67 0.37 -0.55 8.47 8.90 3m08A1 MET 108 HA 0.00 0.15 1.05 -0.75 4.52 4.98 3m08A1 MET 108 HB2 -0.50 -0.07 0.01 -0.04 2.15 1.56 3m08A1 MET 108 HB3 -0.31 -0.00 -0.09 -0.04 2.03 1.58 3m08A1 MET 108 HG2 -0.16 0.06 -0.25 -0.04 2.63 2.23 3m08A1 MET 108 HG3 -0.84 0.02 -0.34 -0.04 2.56 1.36 3m08A1 MET 108 HE3 -1.84 -0.01 -0.16 -0.04 2.10 0.06 3m08A1 TYR 109 H 0.23 0.88 0.32 -0.55 8.29 9.17 3m08A1 TYR 109 HA 0.12 0.27 1.07 -0.75 4.56 5.26 3m08A1 TYR 109 HB2 0.11 0.01 0.30 -0.04 3.06 3.43 3m08A1 TYR 109 HB3 0.13 -0.03 0.06 -0.04 2.98 3.11 3m08A1 TYR 109 HD2 0.12 0.04 -0.04 -0.04 7.15 7.24 3m08A1 TYR 109 HE2 -0.16 -0.00 -0.10 -0.04 6.85 6.55 3m08A1 ILE 110 H 0.03 0.62 0.21 -0.55 8.25 8.57 3m08A1 ILE 110 HA -0.16 0.31 0.99 -0.75 4.18 4.56 3m08A1 ILE 110 HB -0.15 -0.04 0.05 -0.04 1.89 1.71 3m08A1 ILE 110 HG12 -0.49 0.03 -0.28 -0.04 1.49 0.70 3m08A1 ILE 110 HG13 -0.32 -0.03 -0.35 -0.04 1.21 0.46 3m08A1 ILE 110 HG23 -0.42 -0.03 -0.31 -0.04 0.93 0.13 3m08A1 ILE 110 HD13 -0.60 0.00 -0.16 -0.04 0.88 0.08 3m08A1 THR 111 H -0.11 0.69 0.44 -0.55 8.28 8.75 3m08A1 THR 111 HA -0.15 0.27 1.03 -0.75 4.39 4.78 3m08A1 THR 111 HB -0.14 -0.09 0.24 -0.04 4.32 4.30 3m08A1 THR 111 HG23 -0.37 -0.03 -0.23 -0.04 1.22 0.55 3m08A1 VAL 112 H -0.24 0.68 0.25 -0.55 8.24 8.39 3m08A1 VAL 112 HA -0.46 0.30 0.90 -0.75 4.13 4.11 3m08A1 VAL 112 HB -0.15 -0.08 0.18 -0.04 2.12 2.03 3m08A1 VAL 112 HG13 -0.06 0.00 -0.27 -0.04 0.97 0.60 3m08A1 VAL 112 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.75 3m08A1 ILE 113 H -0.42 0.66 0.21 -0.55 8.25 8.15 3m08A1 ILE 113 HA -0.33 0.14 0.68 -0.75 4.18 3.91 3m08A1 ILE 113 HB -0.64 -0.13 0.04 -0.04 1.89 1.12 3m08A1 ILE 113 HG12 -0.90 0.16 -0.14 -0.04 1.49 0.58 3m08A1 ILE 113 HG13 -2.83 -0.05 -0.20 -0.04 1.21 -1.91 3m08A1 ILE 113 HG23 -0.51 -0.00 -0.20 -0.04 0.93 0.18 3m08A1 ILE 113 HD13 -0.98 -0.01 -0.17 -0.04 0.88 -0.32 3m08A1 GLU 114 H -0.10 0.77 0.17 -0.55 8.60 8.89 3m08A1 GLU 114 HA -0.03 0.05 0.27 -0.75 4.29 3.82 3m08A1 GLU 114 HB2 -0.05 0.02 0.13 -0.04 2.09 2.15 3m08A1 GLU 114 HB3 -0.04 -0.02 0.07 -0.04 1.99 1.96 3m08A1 GLU 114 HG2 -0.11 0.10 -0.17 -0.04 2.34 2.11 3m08A1 GLU 114 HG3 -0.10 -0.07 -0.25 -0.04 2.34 1.88 3m08A1 GLY 115 H 0.06 0.58 0.16 -0.55 8.43 8.67 3m08A1 GLY 115 HA2 -0.00 0.17 0.59 -0.51 4.01 4.26 3m08A1 GLY 115 HA3 0.05 0.03 0.21 -0.51 4.01 3.79 3m08A1 LYS 116 H -0.13 0.28 0.10 -0.55 8.42 8.11 3m08A1 LYS 116 HA 0.14 0.03 1.00 -0.75 4.32 4.74 3m08A1 LYS 116 HB2 -0.04 0.02 0.14 -0.04 1.87 1.96 3m08A1 LYS 116 HB3 0.02 0.06 0.01 -0.04 1.79 1.84 3m08A1 LYS 116 HG2 0.06 -0.00 -0.06 -0.04 1.46 1.42 3m08A1 LYS 116 HG3 0.03 -0.07 -0.39 -0.04 1.46 0.99 3m08A1 LYS 116 HD2 0.02 0.04 -0.07 -0.04 1.69 1.64 3m08A1 LYS 116 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 3m08A1 LYS 116 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3m08A1 LYS 116 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 3m08A1 PHE 117 H 0.39 0.09 0.09 -0.55 8.34 8.36 3m08A1 PHE 117 HA 0.02 0.20 0.79 -0.75 4.62 4.87 3m08A1 PHE 117 HB2 0.19 -0.08 -0.08 -0.04 3.15 3.13 3m08A1 PHE 117 HB3 0.04 0.13 -0.04 -0.04 3.06 3.15 3m08A1 PHE 117 HD2 0.13 0.02 -0.21 -0.04 7.28 7.19 3m08A1 PHE 117 HE2 0.09 0.02 -0.18 -0.04 7.38 7.27 3m08A1 PHE 117 HZ 0.12 0.02 -0.14 -0.04 7.32 7.27 3m08A1 ARG 118 H -0.02 0.16 0.13 -0.55 8.46 8.17 3m08A1 ARG 118 HA -0.06 0.11 0.75 -0.75 4.34 4.38 3m08A1 ARG 118 HB2 -0.18 0.04 0.11 -0.04 1.90 1.83 3m08A1 ARG 118 HB3 -0.34 -0.01 0.17 -0.04 1.80 1.58 3m08A1 ARG 118 HG2 -1.36 -0.08 -0.33 -0.04 1.67 -0.15 3m08A1 ARG 118 HG3 -0.30 0.06 -0.05 -0.04 1.67 1.35 3m08A1 ARG 118 HD2 -0.64 -0.00 -0.02 -0.04 3.22 2.52 3m08A1 ARG 118 HD3 -0.38 -0.01 -0.05 -0.04 3.22 2.74 3m08A1 GLY 119 H 0.01 0.25 0.22 -0.55 8.43 8.36 3m08A1 GLY 119 HA2 0.06 0.19 0.95 -0.51 4.01 4.71 3m08A1 GLY 119 HA3 -0.15 -0.02 0.35 -0.51 4.01 3.68 3m08A1 ASP 120 H 0.16 0.47 0.49 -0.55 8.40 8.98 3m08A1 ASP 120 HA 0.27 0.27 0.81 -0.75 4.63 5.22 3m08A1 ASP 120 HB2 0.12 0.05 0.22 -0.04 2.71 3.05 3m08A1 ASP 120 HB3 0.25 0.08 0.06 -0.04 2.70 3.05 3m08A1 THR 121 H -0.04 0.27 0.33 -0.55 8.28 8.30 3m08A1 THR 121 HA 0.24 0.24 0.78 -0.75 4.39 4.90 3m08A1 THR 121 HB 0.10 -0.02 0.06 -0.04 4.32 4.41 3m08A1 THR 121 HG23 0.06 0.01 -0.11 -0.04 1.22 1.14 3m08A1 PHE 122 H 0.32 0.23 0.20 -0.55 8.34 8.54 3m08A1 PHE 122 HA 0.15 0.16 1.16 -0.75 4.62 5.33 3m08A1 PHE 122 HB2 0.07 -0.07 -0.05 -0.04 3.15 3.06 3m08A1 PHE 122 HB3 0.08 0.31 -0.07 -0.04 3.06 3.33 3m08A1 PHE 122 HD2 0.07 0.04 -0.29 -0.04 7.28 7.06 3m08A1 PHE 122 HE2 0.07 0.05 -0.18 -0.04 7.38 7.29 3m08A1 PHE 122 HZ 0.07 0.01 -0.06 -0.04 7.32 7.30 3m08A1 PHE 123 H 0.33 0.57 0.24 -0.55 8.34 8.93 3m08A1 PHE 123 HA 0.13 0.02 0.67 -0.75 4.62 4.69 3m08A1 PHE 123 HB2 0.02 -0.07 0.02 -0.04 3.15 3.07 3m08A1 PHE 123 HB3 -0.08 0.02 0.00 -0.04 3.06 2.96 3m08A1 PHE 123 HD2 -0.34 -0.02 -0.12 -0.04 7.28 6.76 3m08A1 PHE 123 HE2 -0.91 -0.03 -0.12 -0.04 7.38 6.28 3m08A1 PHE 123 HZ -0.42 -0.00 -0.11 -0.04 7.32 6.75 3m08A1 PRO 124 HA -0.03 0.06 0.37 -0.51 4.44 4.32 3m08A1 PRO 124 HB2 -0.20 0.13 -0.07 -0.04 2.28 2.09 3m08A1 PRO 124 HB3 -0.09 0.01 0.08 -0.04 2.02 1.99 3m08A1 PRO 124 HG2 -0.33 0.09 -0.17 -0.04 2.03 1.59 3m08A1 PRO 124 HG3 -0.13 -0.02 -0.01 -0.04 2.03 1.83 3m08A1 PRO 124 HD2 -2.08 0.11 0.07 -0.04 3.68 1.74 3m08A1 PRO 124 HD3 -0.39 0.03 0.20 -0.04 3.65 3.45 3m08A1 PRO 125 HA 0.01 0.05 0.51 -0.51 4.44 4.50 3m08A1 PRO 125 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 3m08A1 PRO 125 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 3m08A1 PRO 125 HG2 -0.02 0.01 0.06 -0.04 2.03 2.03 3m08A1 PRO 125 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 3m08A1 PRO 125 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 3m08A1 PRO 125 HD3 -0.00 0.13 0.16 -0.04 3.65 3.90 3m08A1 TYR 126 H -0.24 0.27 0.20 -0.55 8.29 7.97 3m08A1 TYR 126 HA 0.08 0.12 0.42 -0.75 4.56 4.44 3m08A1 TYR 126 HB2 0.13 -0.02 0.00 -0.04 3.06 3.13 3m08A1 TYR 126 HB3 0.03 0.15 -0.16 -0.04 2.98 2.96 3m08A1 TYR 126 HD2 -0.17 0.14 -0.29 -0.04 7.15 6.79 3m08A1 TYR 126 HE2 -0.40 -0.01 -0.16 -0.04 6.85 6.24 3m08A1 THR 127 H 0.31 0.25 0.12 -0.55 8.28 8.41 3m08A1 THR 127 HA -0.07 0.25 1.04 -0.75 4.39 4.85 3m08A1 THR 127 HB 0.04 0.11 -0.06 -0.04 4.32 4.36 3m08A1 THR 127 HG23 0.11 -0.00 0.02 -0.04 1.22 1.31 3m08A1 PHE 128 H 0.17 0.22 0.13 -0.55 8.34 8.31 3m08A1 PHE 128 HA 0.33 0.13 0.50 -0.75 4.62 4.82 3m08A1 PHE 128 HB2 0.08 -0.03 0.09 -0.04 3.15 3.25 3m08A1 PHE 128 HB3 0.11 0.10 0.13 -0.04 3.06 3.35 3m08A1 PHE 128 HD2 0.10 0.07 0.02 -0.04 7.28 7.42 3m08A1 PHE 128 HE2 0.06 0.01 -0.07 -0.04 7.38 7.34 3m08A1 PHE 128 HZ 0.11 -0.00 -0.08 -0.04 7.32 7.31 3m08A1 GLU 129 H 0.18 -0.03 -0.50 -0.55 8.60 7.71 3m08A1 GLU 129 HA 0.11 0.12 0.53 -0.75 4.29 4.30 3m08A1 GLU 129 HB2 0.08 -0.04 -0.02 -0.04 2.09 2.07 3m08A1 GLU 129 HB3 0.05 0.06 0.00 -0.04 1.99 2.06 3m08A1 GLU 129 HG2 0.07 0.05 0.01 -0.04 2.34 2.42 3m08A1 GLU 129 HG3 0.09 -0.09 -0.00 -0.04 2.34 2.30 3m08A1 ASP 130 H 0.17 0.52 -0.18 -0.55 8.40 8.36 3m08A1 ASP 130 HA -0.13 0.19 0.70 -0.75 4.63 4.64 3m08A1 ASP 130 HB2 -0.03 0.05 0.08 -0.04 2.71 2.78 3m08A1 ASP 130 HB3 -0.50 0.03 0.11 -0.04 2.70 2.29 3m08A1 TRP 131 H 0.27 0.21 -0.30 -0.55 7.97 7.60 3m08A1 TRP 131 HA 0.03 0.24 0.95 -0.75 4.62 5.10 3m08A1 TRP 131 HB2 0.06 -0.09 -0.04 -0.04 3.23 3.11 3m08A1 TRP 131 HB3 0.04 -0.01 -0.20 -0.04 3.23 3.02 3m08A1 TRP 131 HD1 0.07 0.14 -0.13 -0.04 7.22 7.25 3m08A1 TRP 131 HE1 0.05 -0.04 -0.08 -0.04 10.20 10.09 3m08A1 TRP 131 HE3 -0.03 -0.08 -0.68 -0.04 7.59 6.76 3m08A1 TRP 131 HZ2 -0.00 0.10 -0.05 -0.04 7.44 7.44 3m08A1 TRP 131 HZ3 -0.02 0.05 -0.16 -0.04 7.13 6.96 3m08A1 TRP 131 HH2 0.01 0.13 -0.19 -0.04 7.19 7.09 3m08A1 GLU 132 H 0.16 0.75 0.29 -0.55 8.60 9.25 3m08A1 GLU 132 HA 0.14 0.11 0.72 -0.75 4.29 4.51 3m08A1 GLU 132 HB2 0.05 0.02 0.05 -0.04 2.09 2.17 3m08A1 GLU 132 HB3 0.05 0.03 0.12 -0.04 1.99 2.15 3m08A1 GLU 132 HG2 0.03 -0.01 -0.40 -0.04 2.34 1.92 3m08A1 GLU 132 HG3 0.05 -0.04 0.01 -0.04 2.34 2.31 3m08A1 VAL 133 H 0.10 0.17 0.14 -0.55 8.24 8.10 3m08A1 VAL 133 HA 0.12 0.13 0.71 -0.75 4.13 4.33 3m08A1 VAL 133 HB 0.03 -0.01 0.18 -0.04 2.12 2.28 3m08A1 VAL 133 HG13 0.03 -0.00 -0.20 -0.04 0.97 0.76 3m08A1 VAL 133 HG23 0.07 0.01 -0.00 -0.04 0.95 0.99 3m08A1 ALA 134 H -0.04 0.55 0.40 -0.55 8.40 8.76 3m08A1 ALA 134 HA -0.00 0.02 0.45 -0.75 4.34 4.06 3m08A1 ALA 134 HB3 -0.18 -0.01 0.05 -0.04 1.41 1.23 3m08A1 SER 135 H 0.07 0.32 0.12 -0.55 8.46 8.42 3m08A1 SER 135 HA 0.06 0.12 0.35 -0.75 4.49 4.27 3m08A1 SER 135 HB2 0.10 -0.03 0.03 -0.04 3.95 4.01 3m08A1 SER 135 HB3 0.12 0.18 -0.05 -0.04 3.93 4.13 3m08A1 SER 136 H 0.05 0.28 0.08 -0.55 8.46 8.32 3m08A1 SER 136 HA 0.06 0.30 0.84 -0.75 4.49 4.94 3m08A1 SER 136 HB2 0.01 0.03 -0.11 -0.04 3.95 3.84 3m08A1 SER 136 HB3 0.00 -0.01 0.08 -0.04 3.93 3.97 3m08A1 VAL 137 H 0.08 0.63 0.22 -0.55 8.24 8.61 3m08A1 VAL 137 HA 0.03 0.16 1.01 -0.75 4.13 4.58 3m08A1 VAL 137 HB 0.20 -0.03 0.10 -0.04 2.12 2.34 3m08A1 VAL 137 HG13 0.09 0.04 -0.11 -0.04 0.97 0.94 3m08A1 VAL 137 HG23 0.08 0.00 -0.18 -0.04 0.95 0.81 3m08A1 GLU 138 H -0.03 0.15 0.15 -0.55 8.60 8.33 3m08A1 GLU 138 HA -0.20 0.05 0.69 -0.75 4.29 4.07 3m08A1 GLU 138 HB2 -0.08 -0.03 0.13 -0.04 2.09 2.08 3m08A1 GLU 138 HB3 -0.15 0.12 0.08 -0.04 1.99 1.99 3m08A1 GLU 138 HG2 -0.10 -0.00 0.02 -0.04 2.34 2.21 3m08A1 GLU 138 HG3 -0.06 -0.03 0.06 -0.04 2.34 2.27 3m08A1 GLY 139 H -0.61 0.70 0.46 -0.55 8.43 8.44 3m08A1 GLY 139 HA2 -0.05 0.04 0.57 -0.51 4.01 4.05 3m08A1 GLY 139 HA3 -1.09 -0.02 0.28 -0.51 4.01 2.67 3m08A1 LYS 140 H 0.03 0.08 0.14 -0.55 8.42 8.12 3m08A1 LYS 140 HA -0.05 0.11 0.63 -0.75 4.32 4.26 3m08A1 LYS 140 HB2 0.04 -0.06 0.10 -0.04 1.87 1.91 3m08A1 LYS 140 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 3m08A1 LYS 140 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 3m08A1 LYS 140 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 3m08A1 LYS 140 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3m08A1 LYS 140 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.62 3m08A1 LYS 140 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3m08A1 LYS 140 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 3m08A1 LEU 141 H -0.02 0.12 0.17 -0.55 8.37 8.10 3m08A1 LEU 141 HA 0.06 0.27 0.92 -0.75 4.35 4.85 3m08A1 LEU 141 HB2 -0.00 -0.06 0.07 -0.04 1.64 1.61 3m08A1 LEU 141 HB3 0.02 0.08 0.05 -0.04 1.64 1.74 3m08A1 LEU 141 HG -0.05 -0.01 -0.02 -0.04 1.64 1.52 3m08A1 LEU 141 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.80 3m08A1 LEU 141 HD23 0.03 -0.03 -0.45 -0.04 0.89 0.41 3m08A1 ASP 142 H 0.04 0.58 0.20 -0.55 8.40 8.68 3m08A1 ASP 142 HA 0.02 0.15 0.45 -0.75 4.63 4.50 3m08A1 ASP 142 HB2 0.03 -0.13 0.19 -0.04 2.71 2.75 3m08A1 ASP 142 HB3 0.03 0.21 -0.21 -0.04 2.70 2.69 3m08A1 GLU 143 H 0.03 0.17 0.12 -0.55 8.60 8.37 3m08A1 GLU 143 HA 0.03 0.13 0.36 -0.75 4.29 4.05 3m08A1 GLU 143 HB2 0.02 0.03 0.13 -0.04 2.09 2.24 3m08A1 GLU 143 HB3 0.03 -0.06 0.14 -0.04 1.99 2.07 3m08A1 LYS 144 H 0.04 0.05 -0.08 -0.55 8.42 7.88 3m08A1 LYS 144 HA 0.10 0.21 0.56 -0.75 4.32 4.43 3m08A1 LYS 144 HB2 0.07 0.02 0.04 -0.04 1.87 1.96 3m08A1 LYS 144 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 3m08A1 ASN 145 H 0.05 0.09 -0.54 -0.55 8.53 7.58 3m08A1 ASN 145 HA 0.02 0.17 0.97 -0.75 4.76 5.17 3m08A1 ASN 145 HB2 0.06 0.03 0.14 -0.04 2.88 3.07 3m08A1 ASN 145 HB3 0.05 0.08 0.05 -0.04 2.79 2.92 3m08A1 ASN 145 HD21 0.01 0.02 -0.15 -0.04 7.03 6.87 3m08A1 ASN 145 HD22 0.04 -0.08 -0.19 -0.04 7.74 7.47 3m08A1 THR 146 H 0.06 0.19 0.10 -0.55 8.28 8.07 3m08A1 THR 146 HA 0.04 0.18 0.45 -0.75 4.39 4.31 3m08A1 THR 146 HB 0.04 0.00 0.09 -0.04 4.32 4.42 3m08A1 THR 146 HG23 0.06 0.03 -0.13 -0.04 1.22 1.14 3m08A1 ILE 147 H 0.04 0.02 -0.06 -0.55 8.25 7.69 3m08A1 ILE 147 HA 0.05 0.25 0.85 -0.75 4.18 4.57 3m08A1 ILE 147 HB -0.03 -0.06 -0.01 -0.04 1.89 1.75 3m08A1 ILE 147 HG12 0.18 0.07 -0.10 -0.04 1.49 1.60 3m08A1 ILE 147 HG13 0.11 -0.14 -0.09 -0.04 1.21 1.05 3m08A1 ILE 147 HG23 0.09 0.05 -0.18 -0.04 0.93 0.84 3m08A1 ILE 147 HD13 0.27 -0.01 -0.08 -0.04 0.88 1.02 3m08A1 PRO 148 HA -0.04 0.08 0.43 -0.51 4.44 4.39 3m08A1 PRO 148 HB2 -0.05 -0.02 0.07 -0.04 2.28 2.25 3m08A1 PRO 148 HB3 -0.07 0.04 0.10 -0.04 2.02 2.05 3m08A1 PRO 148 HG2 -0.02 0.06 0.12 -0.04 2.03 2.15 3m08A1 PRO 148 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 3m08A1 PRO 148 HD2 0.00 0.09 0.19 -0.04 3.68 3.93 3m08A1 PRO 148 HD3 0.01 0.30 0.26 -0.04 3.65 4.18 3m08A1 HIS 149 H -0.39 0.29 0.26 -0.55 8.41 8.03 3m08A1 HIS 149 HA -0.27 0.25 0.85 -0.75 4.63 4.70 3m08A1 HIS 149 HB2 -0.49 -0.01 -0.10 -0.04 3.26 2.63 3m08A1 HIS 149 HB3 -0.34 0.03 -0.21 -0.04 3.20 2.64 3m08A1 HIS 149 HD2 -1.10 0.02 -0.21 -0.04 6.97 5.63 3m08A1 HIS 149 HE1 -0.08 0.13 -0.23 -0.04 7.75 7.53 3m08A1 THR 150 H -0.29 0.59 0.28 -0.55 8.28 8.31 3m08A1 THR 150 HA -0.37 0.16 1.05 -0.75 4.39 4.48 3m08A1 THR 150 HB -0.14 -0.03 0.08 -0.04 4.32 4.19 3m08A1 THR 150 HG23 -0.08 0.01 -0.29 -0.04 1.22 0.82 3m08A1 PHE 151 H -0.21 0.73 0.30 -0.55 8.34 8.60 3m08A1 PHE 151 HA -0.14 0.15 0.88 -0.75 4.62 4.75 3m08A1 PHE 151 HB2 -0.08 -0.02 0.18 -0.04 3.15 3.20 3m08A1 PHE 151 HB3 -0.13 0.06 -0.05 -0.04 3.06 2.90 3m08A1 PHE 151 HD2 -0.40 0.07 -0.09 -0.04 7.28 6.81 3m08A1 PHE 151 HE2 -0.18 -0.04 -0.07 -0.04 7.38 7.05 3m08A1 PHE 151 HZ 0.02 -0.04 -0.20 -0.04 7.32 7.05 3m08A1 LEU 152 H 0.08 0.92 0.44 -0.55 8.37 9.27 3m08A1 LEU 152 HA 0.11 0.29 1.08 -0.75 4.35 5.07 3m08A1 LEU 152 HB2 0.03 -0.04 0.16 -0.04 1.64 1.75 3m08A1 LEU 152 HB3 0.11 0.01 -0.01 -0.04 1.64 1.71 3m08A1 LEU 152 HG 0.01 0.01 -0.10 -0.04 1.64 1.52 3m08A1 LEU 152 HD13 0.26 -0.01 -0.07 -0.04 0.93 1.06 3m08A1 LEU 152 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 3m08A1 HIS 153 H 0.16 0.58 0.30 -0.55 8.41 8.91 3m08A1 HIS 153 HA -0.19 0.30 1.01 -0.75 4.63 5.00 3m08A1 HIS 153 HB2 0.08 0.01 0.02 -0.04 3.26 3.34 3m08A1 HIS 153 HB3 0.03 -0.11 0.16 -0.04 3.20 3.24 3m08A1 HIS 153 HD2 -0.72 0.14 -0.07 -0.04 6.97 6.28 3m08A1 HIS 153 HE1 0.06 0.01 -0.09 -0.04 7.75 7.69 3m08A1 LEU 154 H -0.07 0.75 0.31 -0.55 8.37 8.82 3m08A1 LEU 154 HA 0.04 0.31 1.06 -0.75 4.35 5.00 3m08A1 LEU 154 HB2 -0.30 -0.05 0.06 -0.04 1.64 1.31 3m08A1 LEU 154 HB3 0.14 0.02 -0.11 -0.04 1.64 1.65 3m08A1 LEU 154 HG -0.05 -0.03 -0.19 -0.04 1.64 1.33 3m08A1 LEU 154 HD13 -0.27 -0.01 -0.16 -0.04 0.93 0.46 3m08A1 LEU 154 HD23 0.30 0.02 -0.26 -0.04 0.89 0.91 3m08A1 ILE 155 H 0.15 0.61 0.36 -0.55 8.25 8.82 3m08A1 ILE 155 HA 0.20 0.20 1.14 -0.75 4.18 4.96 3m08A1 ILE 155 HB -0.02 -0.06 0.11 -0.04 1.89 1.88 3m08A1 ILE 155 HG12 -0.19 0.06 -0.14 -0.04 1.49 1.17 3m08A1 ILE 155 HG13 -0.42 -0.11 -0.33 -0.04 1.21 0.32 3m08A1 ILE 155 HG23 0.00 0.07 -0.03 -0.04 0.93 0.93 3m08A1 ILE 155 HD13 -0.12 0.00 -0.05 -0.04 0.88 0.67 3m08A1 ARG 156 H 0.10 0.52 0.32 -0.55 8.46 8.85 3m08A1 ARG 156 HA -1.03 0.04 0.48 -0.75 4.34 3.07 3m08A1 ARG 156 HB2 -0.66 0.07 0.14 -0.04 1.90 1.40 3m08A1 ARG 156 HB3 -0.24 -0.03 0.18 -0.04 1.80 1.67 3m08A1 ARG 156 HG2 -0.43 0.18 -0.09 -0.04 1.67 1.29 3m08A1 ARG 156 HG3 -1.00 -0.06 0.08 -0.04 1.67 0.64 3m08A1 ARG 156 HD2 -0.18 -0.06 -0.02 -0.04 3.22 2.91 3m08A1 ARG 156 HD3 -0.25 -0.07 0.00 -0.04 3.22 2.87 3m08A1 LYS 157 H -0.41 0.74 0.42 -0.55 8.42 8.62 3m08A1 LYS 157 HA -0.09 -0.00 0.58 -0.75 4.32 4.05 3m08A1 LYS 157 HB2 -0.15 0.06 0.03 -0.04 1.87 1.77 3m08A1 LYS 157 HB3 -0.07 0.07 -0.04 -0.04 1.79 1.71 3m08A1 LYS 157 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.31 3m08A1 LYS 157 HG3 -0.02 -0.11 -0.26 -0.04 1.46 1.03 3m08A1 LYS 157 HD2 -0.00 0.21 -0.27 -0.04 1.69 1.58 3m08A1 LYS 157 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 3m08A1 LYS 157 HE2 0.04 -0.08 -0.10 -0.04 2.99 2.81 3m08A1 LYS 157 HE3 0.10 0.01 -0.51 -0.04 2.99 2.55 3m08A1 ALA 158 H -0.06 0.07 0.18 -0.55 8.40 8.03 3m08A1 ALA 158 HA -0.08 0.11 0.69 -0.75 4.34 4.31 3m08A1 ALA 158 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 3m08A1 VAL 159 H -0.06 0.14 0.14 -0.55 8.24 7.91 3m08A1 VAL 159 HA -0.04 0.21 0.85 -0.75 4.13 4.40 3m08A1 VAL 159 HB -0.03 0.01 0.02 -0.04 2.12 2.08 3m08A1 VAL 159 HG13 -0.06 0.02 -0.03 -0.04 0.97 0.86 3m08A1 VAL 159 HG23 -0.04 -0.01 0.14 -0.04 0.95 0.99 3m08A1 PRO 160 HA -0.02 0.19 0.85 -0.51 4.44 4.95 3m08A1 PRO 160 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.21 3m08A1 PRO 160 HB3 -0.02 0.03 -0.09 -0.04 2.02 1.90 3m08A1 PRO 160 HG2 -0.01 -0.01 -0.04 -0.04 2.03 1.93 3m08A1 PRO 160 HG3 -0.02 0.06 -0.02 -0.04 2.03 2.01 3m08A1 PRO 160 HD2 -0.02 0.04 0.23 -0.04 3.68 3.89 3m08A1 PRO 160 HD3 -0.03 0.50 0.29 -0.04 3.65 4.37 3m08A1 ARG 161 H -0.01 0.22 0.05 -0.55 8.46 8.16 3m08A1 ARG 161 HA -0.01 0.03 0.13 -0.75 4.34 3.74 3m08A1 ARG 161 HB2 -0.01 0.36 0.60 -0.04 1.90 2.81 3m08A1 ARG 161 HB3 -0.01 -0.05 0.13 -0.04 1.80 1.83 3m08A1 ARG 161 HG2 -0.01 -0.09 -0.13 -0.04 1.67 1.41 3m08A1 ARG 161 HG3 -0.01 0.15 -0.09 -0.04 1.67 1.68 3m08A1 ARG 161 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 3m08A1 ARG 161 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.14