============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 12 1.000 22.367 -1.085 17.318 -99.200 -91.000 TYR 15 0.840 23.012 -1.382 23.764 -99.200 -91.000 TYR 22 0.840 18.924 -14.084 22.442 -99.200 -91.000 TRP 24 1.040 29.409 -10.659 24.807 -99.200 -91.000 TRP6 24 1.020 27.862 -10.810 26.512 -99.200 -91.000 PHE 27 1.000 29.823 -9.974 16.888 -99.200 -91.000 PHE 43 1.000 13.192 2.247 14.541 -99.200 -91.000 TYR 47 0.840 8.677 3.699 13.592 -99.200 -91.000 HIS 59 0.900 13.023 -16.727 2.930 -99.200 -91.000 TYR 66 0.840 25.769 -6.902 0.590 -99.200 -91.000 PHE 69 1.000 22.072 -7.050 5.069 -99.200 -91.000 PHE 77 1.000 18.585 2.757 4.125 -99.200 -91.000 TRP 83 1.040 20.914 12.320 10.491 -99.200 -91.000 TRP6 83 1.020 23.103 11.400 10.397 -99.200 -91.000 PHE 89 1.000 22.299 -0.922 7.957 -99.200 -91.000 PHE 90 1.000 23.837 1.029 12.642 -99.200 -91.000 PHE 92 1.000 16.598 -5.728 8.492 -99.200 -91.000 TRP 115 1.040 25.816 -10.447 4.590 -99.200 -91.000 TRP6 115 1.020 23.758 -11.650 4.757 -99.200 -91.000 TYR 119 0.840 22.391 -1.363 2.631 -99.200 -91.000 HIS 123 0.900 24.110 0.400 -1.426 -99.200 -91.000 TRP 127 1.040 22.041 11.399 3.438 -99.200 -91.000 TRP6 127 1.020 21.733 11.482 5.811 -99.200 -91.000 TRP 134 1.040 29.512 7.537 11.713 -99.200 -91.000 TRP6 134 1.020 27.364 6.719 11.940 -99.200 -91.000 PHE 137 1.000 23.511 8.714 15.296 -99.200 -91.000 TYR 141 0.840 19.263 10.160 16.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iheA1 MET 1 HA 0.03 -0.04 0.21 -0.75 4.52 3.97 3iheA1 MET 1 HB2 0.02 0.03 0.03 -0.04 2.15 2.18 3iheA1 MET 1 HB3 0.02 0.03 0.09 -0.04 2.03 2.13 3iheA1 MET 1 HG2 0.02 0.05 0.02 -0.04 2.63 2.68 3iheA1 MET 1 HG3 0.03 -0.08 0.21 -0.04 2.56 2.69 3iheA1 MET 1 HE3 0.02 0.02 -0.09 -0.04 2.10 2.01 3iheA1 SER 2 H 0.05 0.19 0.07 -0.55 8.46 8.22 3iheA1 SER 2 HA 0.07 0.19 1.25 -0.75 4.49 5.25 3iheA1 SER 2 HB2 0.11 0.11 0.16 -0.04 3.95 4.29 3iheA1 SER 2 HB3 0.13 -0.29 0.06 -0.04 3.93 3.79 3iheA1 GLN 3 H 0.05 0.34 0.20 -0.55 8.47 8.52 3iheA1 GLN 3 HA 0.05 0.12 0.72 -0.75 4.36 4.50 3iheA1 GLN 3 HB2 0.03 0.08 0.07 -0.04 2.15 2.29 3iheA1 GLN 3 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 3iheA1 GLN 3 HG2 0.03 0.06 -0.05 -0.04 2.40 2.39 3iheA1 GLN 3 HG3 0.03 -0.07 0.03 -0.04 2.39 2.34 3iheA1 GLN 3 HE21 0.03 0.04 0.00 -0.04 6.97 7.00 3iheA1 GLN 3 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 3iheA1 SER 4 H 0.05 0.12 0.19 -0.55 8.46 8.28 3iheA1 SER 4 HA 0.02 0.11 0.54 -0.75 4.49 4.41 3iheA1 SER 4 HB2 0.06 0.09 0.16 -0.04 3.95 4.22 3iheA1 SER 4 HB3 0.10 -0.01 0.13 -0.04 3.93 4.11 3iheA1 ASN 5 H 0.10 0.13 -0.70 -0.55 8.53 7.51 3iheA1 ASN 5 HA 0.12 0.08 0.31 -0.75 4.76 4.51 3iheA1 ASN 5 HB2 0.15 0.18 0.07 -0.04 2.88 3.24 3iheA1 ASN 5 HB3 0.21 0.05 -0.06 -0.04 2.79 2.94 3iheA1 ASN 5 HD21 0.31 0.01 -0.04 -0.04 7.03 7.27 3iheA1 ASN 5 HD22 0.19 0.07 -0.03 -0.04 7.74 7.93 3iheA1 ARG 6 H 0.08 0.18 -0.14 -0.55 8.46 8.03 3iheA1 ARG 6 HA 0.09 0.04 0.38 -0.75 4.34 4.10 3iheA1 ARG 6 HB2 0.06 -0.05 0.20 -0.04 1.90 2.06 3iheA1 ARG 6 HB3 0.04 0.07 -0.11 -0.04 1.80 1.77 3iheA1 ARG 6 HG2 0.07 -0.02 0.10 -0.04 1.67 1.77 3iheA1 ARG 6 HG3 0.05 0.01 0.06 -0.04 1.67 1.75 3iheA1 ARG 6 HD2 0.06 0.02 0.01 -0.04 3.22 3.28 3iheA1 ARG 6 HD3 0.06 -0.03 0.07 -0.04 3.22 3.28 3iheA1 GLU 7 H 0.03 0.05 -1.26 -0.55 8.60 6.87 3iheA1 GLU 7 HA -0.00 0.17 0.07 -0.75 4.29 3.78 3iheA1 GLU 7 HB2 0.00 0.18 0.01 -0.04 2.09 2.25 3iheA1 GLU 7 HB3 -0.03 0.10 0.15 -0.04 1.99 2.16 3iheA1 GLU 7 HG2 -0.04 -0.05 0.08 -0.04 2.34 2.29 3iheA1 GLU 7 HG3 -0.02 0.01 0.03 -0.04 2.34 2.33 3iheA1 LEU 8 H -0.04 0.27 0.14 -0.55 8.37 8.18 3iheA1 LEU 8 HA -0.15 0.04 0.43 -0.75 4.35 3.91 3iheA1 LEU 8 HB2 0.01 0.16 0.19 -0.04 1.64 1.96 3iheA1 LEU 8 HB3 -0.08 0.01 -0.17 -0.04 1.64 1.36 3iheA1 LEU 8 HG -0.31 0.03 0.13 -0.04 1.64 1.45 3iheA1 LEU 8 HD13 -0.98 -0.01 -0.03 -0.04 0.93 -0.14 3iheA1 LEU 8 HD23 -0.56 -0.01 -0.09 -0.04 0.89 0.19 3iheA1 VAL 9 H 0.10 0.41 -0.38 -0.55 8.24 7.82 3iheA1 VAL 9 HA 0.30 0.00 0.28 -0.75 4.13 3.96 3iheA1 VAL 9 HB 0.13 0.13 -0.01 -0.04 2.12 2.33 3iheA1 VAL 9 HG13 0.11 0.02 -0.02 -0.04 0.97 1.04 3iheA1 VAL 9 HG23 0.28 0.00 -0.09 -0.04 0.95 1.10 3iheA1 VAL 10 H -0.02 0.46 -0.41 -0.55 8.24 7.71 3iheA1 VAL 10 HA -0.28 0.09 0.30 -0.75 4.13 3.49 3iheA1 VAL 10 HB -0.11 0.10 0.19 -0.04 2.12 2.26 3iheA1 VAL 10 HG13 -0.60 -0.01 -0.14 -0.04 0.97 0.19 3iheA1 VAL 10 HG23 -0.11 0.01 0.01 -0.04 0.95 0.83 3iheA1 ASP 11 H -0.08 0.44 0.07 -0.55 8.40 8.28 3iheA1 ASP 11 HA -0.12 0.07 0.42 -0.75 4.63 4.25 3iheA1 ASP 11 HB2 -0.09 -0.02 0.10 -0.04 2.71 2.66 3iheA1 ASP 11 HB3 -0.07 0.15 0.19 -0.04 2.70 2.93 3iheA1 PHE 12 H 0.10 0.31 -0.49 -0.55 8.34 7.71 3iheA1 PHE 12 HA -0.06 0.07 0.08 -0.75 4.62 3.96 3iheA1 PHE 12 HB2 -0.25 0.05 0.00 -0.04 3.15 2.91 3iheA1 PHE 12 HB3 -0.00 -0.03 0.06 -0.04 3.06 3.05 3iheA1 PHE 12 HD2 -0.09 0.00 -0.29 -0.04 7.28 6.86 3iheA1 PHE 12 HE2 0.04 0.11 -0.11 -0.04 7.38 7.37 3iheA1 PHE 12 HZ 0.11 -0.03 -0.09 -0.04 7.32 7.27 3iheA1 LEU 13 H 0.26 0.41 -0.03 -0.55 8.37 8.47 3iheA1 LEU 13 HA 0.09 -0.01 0.60 -0.75 4.35 4.27 3iheA1 LEU 13 HB2 -0.08 0.16 0.22 -0.04 1.64 1.91 3iheA1 LEU 13 HB3 0.08 -0.03 -0.02 -0.04 1.64 1.63 3iheA1 LEU 13 HG 0.27 -0.02 0.10 -0.04 1.64 1.94 3iheA1 LEU 13 HD13 0.11 -0.00 -0.04 -0.04 0.93 0.95 3iheA1 LEU 13 HD23 0.16 -0.03 -0.19 -0.04 0.89 0.79 3iheA1 SER 14 H -0.17 1.03 -0.09 -0.55 8.46 8.68 3iheA1 SER 14 HA 0.14 -0.04 0.37 -0.75 4.49 4.20 3iheA1 SER 14 HB2 -0.13 0.12 0.12 -0.04 3.95 4.02 3iheA1 SER 14 HB3 -0.13 -0.09 -0.03 -0.04 3.93 3.64 3iheA1 TYR 15 H -0.04 0.63 -0.36 -0.55 8.29 7.97 3iheA1 TYR 15 HA -0.22 -0.00 0.46 -0.75 4.56 4.05 3iheA1 TYR 15 HB2 -0.21 -0.08 0.09 -0.04 3.06 2.82 3iheA1 TYR 15 HB3 -0.32 0.14 0.19 -0.04 2.98 2.95 3iheA1 TYR 15 HD2 -0.41 0.03 -0.03 -0.04 7.15 6.70 3iheA1 TYR 15 HE2 -0.13 0.01 0.02 -0.04 6.85 6.71 3iheA1 LYS 16 H -0.18 0.41 -0.22 -0.55 8.42 7.87 3iheA1 LYS 16 HA -0.39 0.09 0.71 -0.75 4.32 3.98 3iheA1 LYS 16 HB2 -0.46 0.01 0.05 -0.04 1.87 1.43 3iheA1 LYS 16 HB3 -0.13 0.04 0.10 -0.04 1.79 1.76 3iheA1 LYS 16 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.37 3iheA1 LYS 16 HG3 -0.03 0.00 0.01 -0.04 1.46 1.40 3iheA1 LYS 16 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 3iheA1 LYS 16 HD3 -0.15 0.00 0.09 -0.04 1.68 1.58 3iheA1 LYS 16 HE2 -0.25 0.04 -0.02 -0.04 2.99 2.71 3iheA1 LYS 16 HE3 0.09 -0.04 -0.05 -0.04 2.99 2.94 3iheA1 LEU 17 H -0.01 0.61 -0.03 -0.55 8.37 8.39 3iheA1 LEU 17 HA 0.10 0.08 0.71 -0.75 4.35 4.49 3iheA1 LEU 17 HB2 0.19 0.07 0.10 -0.04 1.64 1.96 3iheA1 LEU 17 HB3 0.31 0.00 -0.44 -0.04 1.64 1.47 3iheA1 LEU 17 HG 0.04 0.01 -0.03 -0.04 1.64 1.63 3iheA1 LEU 17 HD13 0.17 0.01 -0.09 -0.04 0.93 0.98 3iheA1 LEU 17 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.70 3iheA1 SER 18 H 0.02 0.46 -0.15 -0.55 8.46 8.24 3iheA1 SER 18 HA 0.39 0.26 0.28 -0.75 4.49 4.67 3iheA1 SER 18 HB2 -0.33 -0.06 0.11 -0.04 3.95 3.63 3iheA1 SER 18 HB3 -0.23 0.11 0.15 -0.04 3.93 3.93 3iheA1 GLN 19 H -0.16 0.13 -0.60 -0.55 8.47 7.29 3iheA1 GLN 19 HA -0.11 0.06 0.21 -0.75 4.36 3.77 3iheA1 GLN 19 HB2 -0.43 0.04 0.11 -0.04 2.15 1.82 3iheA1 GLN 19 HB3 -0.32 0.02 0.17 -0.04 2.02 1.85 3iheA1 GLN 19 HG2 -0.09 0.03 -0.18 -0.04 2.40 2.12 3iheA1 GLN 19 HG3 -0.14 -0.03 0.02 -0.04 2.39 2.20 3iheA1 GLN 19 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 3iheA1 GLN 19 HE22 -0.14 -0.02 0.01 -0.04 7.69 7.51 3iheA1 LYS 20 H 0.02 0.25 -0.18 -0.55 8.42 7.95 3iheA1 LYS 20 HA 0.03 0.09 0.58 -0.75 4.32 4.26 3iheA1 LYS 20 HB2 0.34 0.03 0.05 -0.04 1.87 2.25 3iheA1 LYS 20 HB3 0.23 -0.04 0.14 -0.04 1.79 2.08 3iheA1 LYS 20 HG2 0.02 -0.12 0.05 -0.04 1.46 1.36 3iheA1 LYS 20 HG3 0.07 0.05 0.07 -0.04 1.46 1.61 3iheA1 LYS 20 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.68 3iheA1 LYS 20 HD3 0.06 0.03 0.00 -0.04 1.68 1.72 3iheA1 LYS 20 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.79 3iheA1 LYS 20 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3iheA1 GLY 21 H 0.05 0.20 -1.18 -0.55 8.43 6.97 3iheA1 GLY 21 HA2 0.04 0.13 0.30 -0.51 4.01 3.97 3iheA1 GLY 21 HA3 -0.11 -0.07 0.25 -0.51 4.01 3.57 3iheA1 TYR 22 H 0.39 0.59 -0.07 -0.55 8.29 8.65 3iheA1 TYR 22 HA -0.02 0.17 0.77 -0.75 4.56 4.72 3iheA1 TYR 22 HB2 0.04 0.01 -0.02 -0.04 3.06 3.05 3iheA1 TYR 22 HB3 -0.02 -0.17 0.20 -0.04 2.98 2.95 3iheA1 TYR 22 HD2 0.00 0.03 -0.12 -0.04 7.15 7.02 3iheA1 TYR 22 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.73 3iheA1 SER 23 H 0.09 0.11 0.13 -0.55 8.46 8.24 3iheA1 SER 23 HA -0.57 0.23 0.62 -0.75 4.49 4.02 3iheA1 SER 23 HB2 -0.81 -0.00 0.10 -0.04 3.95 3.20 3iheA1 SER 23 HB3 -0.31 0.10 0.01 -0.04 3.93 3.69 3iheA1 TRP 24 H -1.22 0.20 0.12 -0.55 7.97 6.53 3iheA1 TRP 24 HA 0.16 0.19 0.65 -0.75 4.62 4.86 3iheA1 TRP 24 HB2 0.17 0.00 0.15 -0.04 3.23 3.52 3iheA1 TRP 24 HB3 0.08 0.11 0.06 -0.04 3.23 3.44 3iheA1 TRP 24 HD1 0.08 0.01 -0.16 -0.04 7.22 7.12 3iheA1 TRP 24 HE1 0.03 0.01 -0.03 -0.04 10.20 10.17 3iheA1 TRP 24 HE3 0.03 0.04 -0.06 -0.04 7.59 7.56 3iheA1 TRP 24 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.41 3iheA1 TRP 24 HZ3 0.00 0.18 0.05 -0.04 7.13 7.32 3iheA1 TRP 24 HH2 -0.00 0.03 0.00 -0.04 7.19 7.18 3iheA1 SER 25 H -0.28 0.08 -0.24 -0.55 8.46 7.47 3iheA1 SER 25 HA -0.04 0.12 0.16 -0.75 4.49 3.97 3iheA1 SER 25 HB2 -0.18 -0.00 0.03 -0.04 3.95 3.75 3iheA1 SER 25 HB3 -0.13 0.05 -0.06 -0.04 3.93 3.76 3iheA1 GLN 26 H -0.19 0.11 -0.21 -0.55 8.47 7.63 3iheA1 GLN 26 HA -0.21 0.05 0.37 -0.75 4.36 3.82 3iheA1 GLN 26 HB2 -0.72 0.03 -0.07 -0.04 2.15 1.35 3iheA1 GLN 26 HB3 -0.44 -0.02 0.15 -0.04 2.02 1.67 3iheA1 GLN 26 HG2 -0.23 0.08 0.02 -0.04 2.40 2.24 3iheA1 GLN 26 HG3 -0.19 -0.01 -0.00 -0.04 2.39 2.15 3iheA1 GLN 26 HE21 -0.11 0.00 -0.06 -0.04 6.97 6.77 3iheA1 GLN 26 HE22 -0.12 0.01 -0.07 -0.04 7.69 7.46 3iheA1 PHE 27 H 0.06 0.45 -1.11 -0.55 8.34 7.18 3iheA1 PHE 27 HA 0.03 0.13 0.60 -0.75 4.62 4.63 3iheA1 PHE 27 HB2 0.13 0.13 0.00 -0.04 3.15 3.38 3iheA1 PHE 27 HB3 0.07 -0.06 0.02 -0.04 3.06 3.05 3iheA1 PHE 27 HD2 0.09 0.12 -0.03 -0.04 7.28 7.42 3iheA1 PHE 27 HE2 0.03 -0.04 -0.07 -0.04 7.38 7.26 3iheA1 PHE 27 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 3iheA1 PRO 82 HA 0.02 -0.03 0.25 -0.51 4.44 4.17 3iheA1 PRO 82 HB2 0.01 -0.06 0.20 -0.04 2.28 2.39 3iheA1 PRO 82 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3iheA1 PRO 82 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 3iheA1 PRO 82 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 3iheA1 PRO 82 HD2 0.06 -0.00 0.02 -0.04 3.68 3.71 3iheA1 PRO 82 HD3 0.06 0.04 0.02 -0.04 3.65 3.72 3iheA1 MET 83 H -0.01 0.21 0.14 -0.55 8.47 8.26 3iheA1 MET 83 HA -0.04 0.04 -0.25 -0.75 4.52 3.52 3iheA1 MET 83 HB2 -0.05 0.02 0.14 -0.04 2.15 2.22 3iheA1 MET 83 HB3 -0.02 0.04 0.18 -0.04 2.03 2.19 3iheA1 MET 83 HG2 -0.05 0.06 0.06 -0.04 2.63 2.66 3iheA1 MET 83 HG3 -0.09 -0.05 -0.08 -0.04 2.56 2.31 3iheA1 MET 83 HE3 -0.13 -0.01 0.07 -0.04 2.10 1.99 3iheA1 ALA 84 H -0.03 0.24 0.07 -0.55 8.40 8.13 3iheA1 ALA 84 HA -0.07 0.13 0.61 -0.75 4.34 4.26 3iheA1 ALA 84 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 3iheA1 ALA 85 H -0.03 0.42 0.14 -0.55 8.40 8.38 3iheA1 ALA 85 HA -0.03 0.14 0.51 -0.75 4.34 4.20 3iheA1 ALA 85 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 3iheA1 VAL 86 H -0.02 0.16 -0.12 -0.55 8.24 7.71 3iheA1 VAL 86 HA 0.10 0.10 0.48 -0.75 4.13 4.05 3iheA1 VAL 86 HB -0.22 0.08 0.02 -0.04 2.12 1.96 3iheA1 VAL 86 HG13 -0.26 0.01 -0.02 -0.04 0.97 0.66 3iheA1 VAL 86 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 3iheA1 LYS 87 H -0.13 0.38 -0.26 -0.55 8.42 7.85 3iheA1 LYS 87 HA -0.20 -0.01 0.23 -0.75 4.32 3.58 3iheA1 LYS 87 HB2 -0.11 0.08 0.12 -0.04 1.87 1.92 3iheA1 LYS 87 HB3 -0.14 0.05 -0.12 -0.04 1.79 1.53 3iheA1 LYS 87 HG2 -0.11 0.01 -0.06 -0.04 1.46 1.25 3iheA1 LYS 87 HG3 -0.15 -0.06 0.00 -0.04 1.46 1.21 3iheA1 LYS 87 HD2 -0.13 0.08 -0.05 -0.04 1.69 1.56 3iheA1 LYS 87 HD3 -0.09 -0.01 -0.08 -0.04 1.68 1.46 3iheA1 LYS 87 HE2 -0.09 -0.03 -0.66 -0.04 2.99 2.17 3iheA1 LYS 87 HE3 -0.07 -0.04 -16.17 -0.04 2.99 -13.33 3iheA1 GLN 88 H -0.09 0.27 -0.57 -0.55 8.47 7.53 3iheA1 GLN 88 HA -0.19 0.09 0.65 -0.75 4.36 4.15 3iheA1 GLN 88 HB2 -0.09 0.10 0.15 -0.04 2.15 2.28 3iheA1 GLN 88 HB3 -0.07 0.17 0.09 -0.04 2.02 2.18 3iheA1 GLN 88 HG2 -0.11 -0.05 0.07 -0.04 2.40 2.27 3iheA1 GLN 88 HG3 -0.09 -0.01 0.03 -0.04 2.39 2.27 3iheA1 GLN 88 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 3iheA1 GLN 88 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 3iheA1 ALA 89 H -0.03 0.44 -0.05 -0.55 8.40 8.23 3iheA1 ALA 89 HA -0.03 0.15 0.34 -0.75 4.34 4.04 3iheA1 ALA 89 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 3iheA1 LEU 90 H 0.05 0.47 -0.23 -0.55 8.37 8.12 3iheA1 LEU 90 HA 0.14 0.06 0.60 -0.75 4.35 4.39 3iheA1 LEU 90 HB2 -0.08 -0.01 -0.02 -0.04 1.64 1.49 3iheA1 LEU 90 HB3 -0.14 0.14 -0.06 -0.04 1.64 1.55 3iheA1 LEU 90 HG -0.52 0.00 -0.22 -0.04 1.64 0.86 3iheA1 LEU 90 HD13 -0.71 -0.02 -0.05 -0.04 0.93 0.10 3iheA1 LEU 90 HD23 -0.93 -0.01 -0.13 -0.04 0.89 -0.23 3iheA1 ARG 91 H -0.14 0.43 -0.18 -0.55 8.46 8.02 3iheA1 ARG 91 HA -0.24 -0.01 0.66 -0.75 4.34 4.00 3iheA1 ARG 91 HB2 -0.41 0.10 0.27 -0.04 1.90 1.82 3iheA1 ARG 91 HB3 -1.05 -0.03 0.03 -0.04 1.80 0.72 3iheA1 ARG 91 HG2 -2.36 -0.03 0.05 -0.04 1.67 -0.71 3iheA1 ARG 91 HG3 -0.56 0.02 0.10 -0.04 1.67 1.19 3iheA1 ARG 91 HD2 -0.31 -0.02 -0.22 -0.04 3.22 2.62 3iheA1 ARG 91 HD3 -0.48 -0.01 0.01 -0.04 3.22 2.70 3iheA1 GLU 92 H -0.04 0.58 -0.26 -0.55 8.60 8.34 3iheA1 GLU 92 HA 0.09 0.04 0.39 -0.75 4.29 4.05 3iheA1 GLU 92 HB2 0.05 -0.03 0.07 -0.04 2.09 2.14 3iheA1 GLU 92 HB3 0.01 -0.01 0.04 -0.04 1.99 1.98 3iheA1 GLU 92 HG2 -0.01 0.15 0.09 -0.04 2.34 2.53 3iheA1 GLU 92 HG3 0.05 0.09 -0.15 -0.04 2.34 2.29 3iheA1 ALA 93 H 0.08 0.31 -0.15 -0.55 8.40 8.09 3iheA1 ALA 93 HA 0.19 0.07 0.68 -0.75 4.34 4.52 3iheA1 ALA 93 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 3iheA1 GLY 94 H 0.22 0.49 -0.29 -0.55 8.43 8.31 3iheA1 GLY 94 HA2 0.23 -0.01 0.21 -0.51 4.01 3.92 3iheA1 GLY 94 HA3 0.45 0.06 0.30 -0.51 4.01 4.31 3iheA1 ASP 95 H 0.27 0.49 0.12 -0.55 8.40 8.73 3iheA1 ASP 95 HA 0.20 0.00 0.41 -0.75 4.63 4.49 3iheA1 ASP 95 HB2 0.18 0.11 0.19 -0.04 2.71 3.14 3iheA1 ASP 95 HB3 0.14 0.05 -0.11 -0.04 2.70 2.74 3iheA1 GLU 96 H 0.18 0.34 -0.42 -0.55 8.60 8.15 3iheA1 GLU 96 HA 0.13 0.04 0.68 -0.75 4.29 4.38 3iheA1 GLU 96 HB2 0.13 -0.02 0.11 -0.04 2.09 2.26 3iheA1 GLU 96 HB3 0.18 0.39 0.18 -0.04 1.99 2.70 3iheA1 GLU 96 HG2 0.18 0.02 0.03 -0.04 2.34 2.53 3iheA1 GLU 96 HG3 0.22 -0.00 -0.39 -0.04 2.34 2.13 3iheA1 PHE 97 H 0.34 0.60 0.16 -0.55 8.34 8.89 3iheA1 PHE 97 HA 0.13 -0.04 0.69 -0.75 4.62 4.64 3iheA1 PHE 97 HB2 0.11 -0.01 0.19 -0.04 3.15 3.40 3iheA1 PHE 97 HB3 0.12 0.22 0.22 -0.04 3.06 3.59 3iheA1 PHE 97 HD2 -0.01 0.04 -0.08 -0.04 7.28 7.19 3iheA1 PHE 97 HE2 -0.36 0.01 -0.02 -0.04 7.38 6.97 3iheA1 PHE 97 HZ -0.22 0.07 0.03 -0.04 7.32 7.17 3iheA1 GLU 98 H 0.25 0.38 -0.46 -0.55 8.60 8.22 3iheA1 GLU 98 HA -0.12 0.03 0.94 -0.75 4.29 4.39 3iheA1 GLU 98 HB2 0.12 0.08 -0.14 -0.04 2.09 2.12 3iheA1 GLU 98 HB3 0.15 -0.09 -0.02 -0.04 1.99 1.98 3iheA1 GLU 98 HG2 0.48 -0.10 -0.17 -0.04 2.34 2.51 3iheA1 GLU 98 HG3 0.31 0.30 -0.03 -0.04 2.34 2.88 3iheA1 LEU 99 H 0.10 0.27 -0.08 -0.55 8.37 8.12 3iheA1 LEU 99 HA 0.05 0.04 0.49 -0.75 4.35 4.17 3iheA1 LEU 99 HB2 0.07 -0.01 0.20 -0.04 1.64 1.87 3iheA1 LEU 99 HB3 0.05 -0.06 0.16 -0.04 1.64 1.74 3iheA1 LEU 99 HG 0.09 0.57 0.29 -0.04 1.64 2.56 3iheA1 LEU 99 HD13 0.05 -0.05 0.01 -0.04 0.93 0.91 3iheA1 LEU 99 HD23 0.07 -0.11 -0.02 -0.04 0.89 0.78 3iheA1 ARG 100 H 0.04 0.13 -0.65 -0.55 8.46 7.43 3iheA1 ARG 100 HA 0.02 0.17 0.77 -0.75 4.34 4.54 3iheA1 ARG 100 HB2 0.07 -0.04 -0.02 -0.04 1.90 1.87 3iheA1 ARG 100 HB3 0.09 0.07 0.15 -0.04 1.80 2.07 3iheA1 ARG 100 HG2 0.15 0.00 -0.18 -0.04 1.67 1.60 3iheA1 ARG 100 HG3 0.02 -0.00 -0.13 -0.04 1.67 1.52 3iheA1 ARG 100 HD2 0.09 -0.02 -0.03 -0.04 3.22 3.22 3iheA1 ARG 100 HD3 0.13 0.00 -0.03 -0.04 3.22 3.29 3iheA1 TYR 101 H -0.03 0.38 0.16 -0.55 8.29 8.25 3iheA1 TYR 101 HA -0.15 0.06 0.36 -0.75 4.56 4.07 3iheA1 TYR 101 HB2 -1.02 0.33 0.36 -0.04 3.06 2.69 3iheA1 TYR 101 HB3 -0.44 -0.35 0.12 -0.04 2.98 2.27 3iheA1 TYR 101 HD2 -0.16 -0.02 0.06 -0.04 7.15 6.98 3iheA1 TYR 101 HE2 0.05 -0.01 0.01 -0.04 6.85 6.86 3iheA1 ARG 102 H -0.07 0.10 0.13 -0.55 8.46 8.07 3iheA1 ARG 102 HA 0.02 0.06 0.29 -0.75 4.34 3.96 3iheA1 ARG 102 HB2 -0.03 0.47 0.70 -0.04 1.90 3.01 3iheA1 ARG 102 HB3 0.01 -0.14 0.23 -0.04 1.80 1.85 3iheA1 ARG 102 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.48 3iheA1 ARG 102 HG3 -0.02 0.18 -0.83 -0.04 1.67 0.96 3iheA1 ARG 102 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 3iheA1 ARG 102 HD3 -0.00 -0.13 0.00 -0.04 3.22 3.05 3iheA1 ARG 103 H 0.05 0.01 -0.14 -0.55 8.46 7.83 3iheA1 ARG 103 HA 0.08 0.23 0.54 -0.75 4.34 4.44 3iheA1 ARG 103 HB2 0.11 0.02 -0.08 -0.04 1.90 1.91 3iheA1 ARG 103 HB3 0.23 0.05 -0.13 -0.04 1.80 1.90 3iheA1 ARG 103 HG2 0.53 -0.02 0.08 -0.04 1.67 2.22 3iheA1 ARG 103 HG3 0.23 -0.02 0.18 -0.04 1.67 2.02 3iheA1 ARG 103 HD2 0.16 -0.04 -0.12 -0.04 3.22 3.18 3iheA1 ARG 103 HD3 0.20 0.04 -0.05 -0.04 3.22 3.37 3iheA1 ALA 104 H 0.10 0.23 0.13 -0.55 8.40 8.31 3iheA1 ALA 104 HA 0.19 0.07 0.73 -0.75 4.34 4.58 3iheA1 ALA 104 HB3 0.14 0.05 -0.27 -0.04 1.41 1.29 3iheA1 ALA 105 H 0.14 -0.09 0.30 -0.55 8.40 8.20 3iheA1 ALA 105 HA 0.21 0.32 0.52 -0.75 4.34 4.63 3iheA1 ALA 105 HB3 0.42 0.07 0.14 -0.04 1.41 1.99 3iheA1 SER 106 H 0.10 -0.09 0.25 -0.55 8.46 8.17 3iheA1 SER 106 HA 0.11 -0.06 0.70 -0.75 4.49 4.49 3iheA1 SER 106 HB2 0.08 0.35 -0.36 -0.04 3.95 3.97 3iheA1 SER 106 HB3 0.11 -0.33 -1.53 -0.04 3.93 2.14 3iheA1 ASP 107 H 0.06 0.42 0.05 -0.55 8.40 8.39 3iheA1 ASP 107 HA 0.06 0.20 0.59 -0.75 4.63 4.73 3iheA1 ASP 107 HB2 0.03 0.07 0.10 -0.04 2.71 2.87 3iheA1 ASP 107 HB3 0.03 0.04 0.04 -0.04 2.70 2.77 3iheA1 LEU 108 H 0.11 -1.07 0.09 -0.55 8.37 6.95 3iheA1 LEU 108 HA 0.10 0.31 0.62 -0.75 4.35 4.62 3iheA1 LEU 108 HB2 0.11 1.29 -0.41 -0.04 1.64 2.59 3iheA1 LEU 108 HB3 0.53 -0.10 -0.19 -0.04 1.64 1.84 3iheA1 LEU 108 HG -0.17 -0.02 -0.11 -0.04 1.64 1.29 3iheA1 LEU 108 HD13 -0.12 0.04 -0.06 -0.04 0.93 0.75 3iheA1 LEU 108 HD23 -0.72 0.02 -0.02 -0.04 0.89 0.13 3iheA1 THR 109 H 0.29 0.01 -0.08 -0.55 8.28 7.95 3iheA1 THR 109 HA 0.10 0.10 0.51 -0.75 4.39 4.35 3iheA1 THR 109 HB 0.05 0.15 -0.00 -0.04 4.32 4.47 3iheA1 THR 109 HG23 -0.04 0.03 0.00 -0.04 1.22 1.17 3iheA1 SER 110 H 0.10 0.49 0.03 -0.55 8.46 8.53 3iheA1 SER 110 HA 0.10 0.13 0.82 -0.75 4.49 4.79 3iheA1 SER 110 HB2 0.06 -0.05 0.16 -0.04 3.95 4.08 3iheA1 SER 110 HB3 0.07 0.75 0.65 -0.04 3.93 5.37 3iheA1 GLN 111 H 0.11 -0.07 -0.72 -0.55 8.47 7.24 3iheA1 GLN 111 HA 0.11 0.08 0.49 -0.75 4.36 4.29 3iheA1 GLN 111 HB2 0.07 0.88 -0.01 -0.04 2.15 3.05 3iheA1 GLN 111 HB3 0.07 -0.08 -0.00 -0.04 2.02 1.96 3iheA1 GLN 111 HG2 0.05 -0.06 0.09 -0.04 2.40 2.44 3iheA1 GLN 111 HG3 0.03 -0.01 0.12 -0.04 2.39 2.48 3iheA1 GLN 111 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 3iheA1 GLN 111 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 3iheA1 LEU 112 H 0.16 -0.11 -0.72 -0.55 8.37 7.15 3iheA1 LEU 112 HA 0.06 0.30 1.06 -0.75 4.35 5.03 3iheA1 LEU 112 HB2 0.19 0.04 -0.13 -0.04 1.64 1.71 3iheA1 LEU 112 HB3 0.14 -0.09 0.01 -0.04 1.64 1.66 3iheA1 LEU 112 HG 0.13 -0.10 -0.13 -0.04 1.64 1.50 3iheA1 LEU 112 HD13 0.04 0.03 -0.01 -0.04 0.93 0.94 3iheA1 LEU 112 HD23 0.35 -0.03 -0.04 -0.04 0.89 1.13 3iheA1 HIS 113 H 0.19 0.30 -0.13 -0.55 8.41 8.23 3iheA1 HIS 113 HA 0.05 0.04 0.37 -0.75 4.63 4.33 3iheA1 HIS 113 HB2 0.04 -0.03 0.08 -0.04 3.26 3.31 3iheA1 HIS 113 HB3 0.04 0.09 0.04 -0.04 3.20 3.33 3iheA1 HIS 113 HD2 0.05 0.04 -0.66 -0.04 6.97 6.35 3iheA1 HIS 113 HE1 0.04 -0.07 -0.07 -0.04 7.75 7.61 3iheA1 ILE 114 H 0.04 -0.06 -0.45 -0.55 8.25 7.24 3iheA1 ILE 114 HA 0.02 -0.01 0.52 -0.75 4.18 3.96 3iheA1 ILE 114 HB 0.11 -0.04 0.01 -0.04 1.89 1.93 3iheA1 ILE 114 HG12 -0.00 -0.06 -0.16 -0.04 1.49 1.23 3iheA1 ILE 114 HG13 0.10 0.17 0.03 -0.04 1.21 1.48 3iheA1 ILE 114 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.88 3iheA1 ILE 114 HD13 0.15 -0.03 -0.04 -0.04 0.88 0.91 3iheA1 THR 115 H 0.03 0.11 0.29 -0.55 8.28 8.16 3iheA1 THR 115 HA 0.03 0.25 0.73 -0.75 4.39 4.65 3iheA1 THR 115 HB 0.04 -0.03 0.22 -0.04 4.32 4.50 3iheA1 THR 115 HG23 0.08 0.09 -0.04 -0.04 1.22 1.30 3iheA1 PRO 116 HA 0.02 0.15 0.71 -0.51 4.44 4.81 3iheA1 PRO 116 HB2 0.01 0.05 0.00 -0.04 2.28 2.30 3iheA1 PRO 116 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 3iheA1 PRO 116 HG2 0.00 0.07 0.07 -0.04 2.03 2.13 3iheA1 PRO 116 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 3iheA1 PRO 116 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 3iheA1 PRO 116 HD3 0.01 0.21 0.21 -0.04 3.65 4.04 3iheA1 GLY 117 H 0.04 0.12 -0.09 -0.55 8.43 7.95 3iheA1 GLY 117 HA2 0.05 0.08 0.52 -0.51 4.01 4.15 3iheA1 GLY 117 HA3 0.05 0.03 0.21 -0.51 4.01 3.79 3iheA1 THR 118 H 0.11 0.43 -0.59 -0.55 8.28 7.68 3iheA1 THR 118 HA 0.09 -0.03 0.34 -0.75 4.39 4.04 3iheA1 THR 118 HB 0.35 0.04 0.15 -0.04 4.32 4.82 3iheA1 THR 118 HG23 0.13 0.00 -0.05 -0.04 1.22 1.26 3iheA1 ALA 119 H 0.06 0.12 0.22 -0.55 8.40 8.26 3iheA1 ALA 119 HA 0.15 0.15 0.60 -0.75 4.34 4.49 3iheA1 ALA 119 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 3iheA1 TYR 120 H 0.00 0.21 0.14 -0.55 8.29 8.09 3iheA1 TYR 120 HA -1.85 0.09 0.28 -0.75 4.56 2.33 3iheA1 TYR 120 HB2 -0.52 0.05 0.13 -0.04 3.06 2.68 3iheA1 TYR 120 HB3 -0.22 -0.00 0.14 -0.04 2.98 2.86 3iheA1 TYR 120 HD2 -0.39 -0.01 -0.02 -0.04 7.15 6.69 3iheA1 TYR 120 HE2 0.25 0.07 0.01 -0.04 6.85 7.15 3iheA1 GLN 121 H -0.06 0.11 -0.16 -0.55 8.47 7.81 3iheA1 GLN 121 HA -0.15 0.06 0.32 -0.75 4.36 3.84 3iheA1 GLN 121 HB2 -0.04 -0.06 0.06 -0.04 2.15 2.07 3iheA1 GLN 121 HB3 -0.06 0.09 -0.06 -0.04 2.02 1.95 3iheA1 GLN 121 HG2 0.00 -0.01 0.06 -0.04 2.40 2.41 3iheA1 GLN 121 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 3iheA1 GLN 121 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 3iheA1 GLN 121 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 3iheA1 SER 122 H -0.19 0.30 -0.35 -0.55 8.46 7.68 3iheA1 SER 122 HA -0.08 0.07 -0.05 -0.75 4.49 3.67 3iheA1 SER 122 HB2 -0.04 0.10 -0.14 -0.04 3.95 3.83 3iheA1 SER 122 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 3iheA1 PHE 123 H -0.29 0.22 -0.13 -0.55 8.34 7.58 3iheA1 PHE 123 HA -0.05 0.05 0.54 -0.75 4.62 4.41 3iheA1 PHE 123 HB2 -0.38 0.00 0.05 -0.04 3.15 2.79 3iheA1 PHE 123 HB3 -1.08 0.11 0.17 -0.04 3.06 2.22 3iheA1 PHE 123 HD2 0.04 0.02 -0.05 -0.04 7.28 7.25 3iheA1 PHE 123 HE2 0.46 0.04 -0.13 -0.04 7.38 7.70 3iheA1 PHE 123 HZ 0.43 0.00 -0.21 -0.04 7.32 7.50 3iheA1 GLU 124 H -0.40 0.70 -0.13 -0.55 8.60 8.22 3iheA1 GLU 124 HA -0.23 -0.05 0.18 -0.75 4.29 3.43 3iheA1 GLU 124 HB2 -1.12 -0.08 0.04 -0.04 2.09 0.89 3iheA1 GLU 124 HB3 -0.36 0.23 0.18 -0.04 1.99 2.00 3iheA1 GLU 124 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 3iheA1 GLU 124 HG3 0.13 -0.06 0.01 -0.04 2.34 2.38 3iheA1 GLN 125 H -0.15 0.43 -0.23 -0.55 8.47 7.97 3iheA1 GLN 125 HA -0.08 0.00 0.24 -0.75 4.36 3.77 3iheA1 GLN 125 HB2 -0.07 0.14 0.05 -0.04 2.15 2.23 3iheA1 GLN 125 HB3 -0.06 -0.01 -0.07 -0.04 2.02 1.84 3iheA1 GLN 125 HG2 -0.06 -0.04 -0.01 -0.04 2.40 2.25 3iheA1 GLN 125 HG3 -0.08 0.07 -0.01 -0.04 2.39 2.33 3iheA1 GLN 125 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 3iheA1 GLN 125 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 3iheA1 VAL 126 H -0.13 0.39 -0.26 -0.55 8.24 7.69 3iheA1 VAL 126 HA -0.08 0.08 0.54 -0.75 4.13 3.91 3iheA1 VAL 126 HB -0.05 0.10 0.23 -0.04 2.12 2.36 3iheA1 VAL 126 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.84 3iheA1 VAL 126 HG23 0.00 0.03 0.01 -0.04 0.95 0.96 3iheA1 VAL 127 H -0.39 0.59 -0.05 -0.55 8.24 7.84 3iheA1 VAL 127 HA -0.52 -0.01 0.36 -0.75 4.13 3.20 3iheA1 VAL 127 HB -0.66 0.12 -0.00 -0.04 2.12 1.53 3iheA1 VAL 127 HG13 -0.51 -0.03 -0.10 -0.04 0.97 0.30 3iheA1 VAL 127 HG23 -0.95 0.03 -0.08 -0.04 0.95 -0.09 3iheA1 ASN 128 H -0.10 0.48 -0.35 -0.55 8.53 8.01 3iheA1 ASN 128 HA 0.15 -0.07 0.24 -0.75 4.76 4.33 3iheA1 ASN 128 HB2 -0.06 0.19 0.16 -0.04 2.88 3.12 3iheA1 ASN 128 HB3 -0.06 -0.03 0.00 -0.04 2.79 2.67 3iheA1 ASN 128 HD21 -0.12 -0.08 -0.08 -0.04 7.03 6.71 3iheA1 ASN 128 HD22 -0.08 0.00 -0.05 -0.04 7.74 7.57 3iheA1 GLU 129 H -0.14 0.43 -0.58 -0.55 8.60 7.77 3iheA1 GLU 129 HA -0.11 -0.04 0.15 -0.75 4.29 3.53 3iheA1 GLU 129 HB2 -0.16 0.41 0.19 -0.04 2.09 2.50 3iheA1 GLU 129 HB3 -0.13 -0.09 -0.01 -0.04 1.99 1.72 3iheA1 GLU 129 HG2 -0.07 -0.07 0.04 -0.04 2.34 2.20 3iheA1 GLU 129 HG3 -0.08 0.09 0.08 -0.04 2.34 2.39 3iheA1 LEU 130 H -0.40 0.39 -0.16 -0.55 8.37 7.66 3iheA1 LEU 130 HA -0.41 0.03 0.56 -0.75 4.35 3.78 3iheA1 LEU 130 HB2 -0.97 0.17 0.14 -0.04 1.64 0.94 3iheA1 LEU 130 HB3 -1.51 -0.08 -0.08 -0.04 1.64 -0.07 3iheA1 LEU 130 HG -0.46 -0.05 -0.00 -0.04 1.64 1.08 3iheA1 LEU 130 HD13 -0.29 0.01 -0.02 -0.04 0.93 0.58 3iheA1 LEU 130 HD23 -0.46 -0.00 -0.07 -0.04 0.89 0.32 3iheA1 PHE 131 H -0.38 0.43 -0.13 -0.55 8.34 7.70 3iheA1 PHE 131 HA -0.18 0.21 0.79 -0.75 4.62 4.70 3iheA1 PHE 131 HB2 -0.19 0.06 0.14 -0.04 3.15 3.11 3iheA1 PHE 131 HB3 -0.24 -0.15 -0.18 -0.04 3.06 2.46 3iheA1 PHE 131 HD2 -0.23 0.08 -0.12 -0.04 7.28 6.97 3iheA1 PHE 131 HE2 -0.39 -0.09 -0.26 -0.04 7.38 6.60 3iheA1 PHE 131 HZ -0.40 -0.03 -0.09 -0.04 7.32 6.76 3iheA1 ARG 132 H -0.13 0.44 -0.55 -0.55 8.46 7.67 3iheA1 ARG 132 HA -0.04 0.12 0.78 -0.75 4.34 4.44 3iheA1 ARG 132 HB2 -0.05 -0.06 0.14 -0.04 1.90 1.89 3iheA1 ARG 132 HB3 -0.07 0.05 -0.01 -0.04 1.80 1.73 3iheA1 ARG 132 HG2 -0.09 0.29 0.04 -0.04 1.67 1.87 3iheA1 ARG 132 HG3 -0.06 -0.02 -0.09 -0.04 1.67 1.46 3iheA1 ARG 132 HD2 -0.04 -0.04 0.04 -0.04 3.22 3.14 3iheA1 ARG 132 HD3 -0.04 -0.04 0.05 -0.04 3.22 3.14 3iheA1 ASP 133 H -0.06 0.07 -0.35 -0.55 8.40 7.52 3iheA1 ASP 133 HA -0.04 0.08 -0.14 -0.75 4.63 3.77 3iheA1 ASP 133 HB2 -0.05 -0.00 0.08 -0.04 2.71 2.70 3iheA1 ASP 133 HB3 -0.03 -0.05 0.22 -0.04 2.70 2.80 3iheA1 GLY 134 H -0.04 0.18 -0.18 -0.55 8.43 7.85 3iheA1 GLY 134 HA2 -0.11 0.02 0.34 -0.51 4.01 3.75 3iheA1 GLY 134 HA3 -0.11 0.17 0.56 -0.51 4.01 4.12 3iheA1 VAL 135 H -0.39 0.11 0.13 -0.55 8.24 7.54 3iheA1 VAL 135 HA -0.23 0.04 0.68 -0.75 4.13 3.86 3iheA1 VAL 135 HB -1.94 0.01 0.02 -0.04 2.12 0.17 3iheA1 VAL 135 HG13 -1.22 -0.02 -0.06 -0.04 0.97 -0.37 3iheA1 VAL 135 HG23 -0.57 0.01 0.12 -0.04 0.95 0.47 3iheA1 ASN 136 H -0.57 0.22 0.22 -0.55 8.53 7.85 3iheA1 ASN 136 HA -1.47 0.19 0.23 -0.75 4.76 2.96 3iheA1 ASN 136 HB2 0.02 -0.10 0.20 -0.04 2.88 2.96 3iheA1 ASN 136 HB3 -0.16 0.28 0.13 -0.04 2.79 2.99 3iheA1 ASN 136 HD21 -0.02 0.05 -0.06 -0.04 7.03 6.96 3iheA1 ASN 136 HD22 -0.03 0.14 -0.07 -0.04 7.74 7.75 3iheA1 TRP 137 H 0.24 0.28 0.15 -0.55 7.97 8.09 3iheA1 TRP 137 HA 0.24 0.10 0.10 -0.75 4.62 4.30 3iheA1 TRP 137 HB2 0.40 -0.01 0.15 -0.04 3.23 3.73 3iheA1 TRP 137 HB3 0.71 0.07 -0.06 -0.04 3.23 3.91 3iheA1 TRP 137 HD1 0.34 0.04 0.05 -0.04 7.22 7.60 3iheA1 TRP 137 HE1 0.18 0.09 -0.02 -0.04 10.20 10.41 3iheA1 TRP 137 HE3 0.39 -0.05 -0.03 -0.04 7.59 7.86 3iheA1 TRP 137 HZ2 -0.07 0.25 -0.02 -0.04 7.44 7.56 3iheA1 TRP 137 HZ3 -0.18 -0.06 -0.10 -0.04 7.13 6.75 3iheA1 TRP 137 HH2 -0.09 0.07 -0.13 -0.04 7.19 7.00 3iheA1 GLY 138 H 0.36 0.11 -0.07 -0.55 8.43 8.28 3iheA1 GLY 138 HA2 0.28 0.13 0.45 -0.51 4.01 4.36 3iheA1 GLY 138 HA3 0.22 0.14 0.27 -0.51 4.01 4.13 3iheA1 ARG 139 H -0.00 0.07 -0.28 -0.55 8.46 7.69 3iheA1 ARG 139 HA -0.16 0.16 0.73 -0.75 4.34 4.32 3iheA1 ARG 139 HB2 -0.06 -0.13 0.07 -0.04 1.90 1.73 3iheA1 ARG 139 HB3 -0.39 0.04 -0.14 -0.04 1.80 1.28 3iheA1 ARG 139 HG2 -0.19 0.04 -0.01 -0.04 1.67 1.48 3iheA1 ARG 139 HG3 -0.09 -0.14 -0.02 -0.04 1.67 1.38 3iheA1 ARG 139 HD2 -0.17 0.06 -0.00 -0.04 3.22 3.07 3iheA1 ARG 139 HD3 -0.26 0.33 0.04 -0.04 3.22 3.29 3iheA1 ILE 140 H 0.04 0.59 -0.04 -0.55 8.25 8.29 3iheA1 ILE 140 HA 0.20 0.01 0.49 -0.75 4.18 4.12 3iheA1 ILE 140 HB 0.29 0.36 0.23 -0.04 1.89 2.73 3iheA1 ILE 140 HG12 -0.02 -0.04 -0.00 -0.04 1.49 1.39 3iheA1 ILE 140 HG13 -0.19 -0.03 0.05 -0.04 1.21 1.01 3iheA1 ILE 140 HG23 0.44 -0.03 -0.21 -0.04 0.93 1.09 3iheA1 ILE 140 HD13 -0.20 -0.03 -0.20 -0.04 0.88 0.40 3iheA1 VAL 141 H 0.11 0.31 -0.35 -0.55 8.24 7.77 3iheA1 VAL 141 HA 0.12 -0.00 0.07 -0.75 4.13 3.56 3iheA1 VAL 141 HB -0.07 0.12 0.18 -0.04 2.12 2.30 3iheA1 VAL 141 HG13 -0.11 0.01 -0.17 -0.04 0.97 0.66 3iheA1 VAL 141 HG23 0.03 0.06 -0.02 -0.04 0.95 0.97 3iheA1 ALA 142 H -0.21 0.36 -0.38 -0.55 8.40 7.62 3iheA1 ALA 142 HA -0.77 0.03 0.38 -0.75 4.34 3.23 3iheA1 ALA 142 HB3 -0.48 0.05 0.11 -0.04 1.41 1.05 3iheA1 PHE 143 H 0.08 0.53 -0.21 -0.55 8.34 8.19 3iheA1 PHE 143 HA -0.19 0.03 0.53 -0.75 4.62 4.24 3iheA1 PHE 143 HB2 0.10 0.02 0.10 -0.04 3.15 3.32 3iheA1 PHE 143 HB3 -0.06 0.32 0.21 -0.04 3.06 3.48 3iheA1 PHE 143 HD2 -0.54 0.04 -0.02 -0.04 7.28 6.72 3iheA1 PHE 143 HE2 -0.32 -0.02 -0.07 -0.04 7.38 6.92 3iheA1 PHE 143 HZ 0.13 0.11 0.08 -0.04 7.32 7.60 3iheA1 PHE 144 H 0.16 0.43 -0.30 -0.55 8.34 8.07 3iheA1 PHE 144 HA -0.57 0.01 0.10 -0.75 4.62 3.41 3iheA1 PHE 144 HB2 -0.68 0.16 0.13 -0.04 3.15 2.72 3iheA1 PHE 144 HB3 -1.44 -0.05 -0.11 -0.04 3.06 1.42 3iheA1 PHE 144 HD2 -0.30 0.09 -0.03 -0.04 7.28 7.00 3iheA1 PHE 144 HE2 0.09 -0.05 -0.14 -0.04 7.38 7.23 3iheA1 PHE 144 HZ 0.19 -0.05 -0.09 -0.04 7.32 7.33 3iheA1 SER 145 H 0.03 0.57 -0.04 -0.55 8.46 8.47 3iheA1 SER 145 HA 0.43 0.01 0.34 -0.75 4.49 4.51 3iheA1 SER 145 HB2 0.10 0.06 0.12 -0.04 3.95 4.19 3iheA1 SER 145 HB3 0.02 0.06 0.17 -0.04 3.93 4.14 3iheA1 PHE 146 H 0.20 0.66 -0.48 -0.55 8.34 8.16 3iheA1 PHE 146 HA 0.09 -0.00 0.57 -0.75 4.62 4.52 3iheA1 PHE 146 HB2 0.02 0.00 0.12 -0.04 3.15 3.25 3iheA1 PHE 146 HB3 -0.05 0.24 0.21 -0.04 3.06 3.42 3iheA1 PHE 146 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.19 3iheA1 PHE 146 HE2 -0.00 -0.16 -0.19 -0.04 7.38 6.99 3iheA1 PHE 146 HZ 0.01 0.04 -0.20 -0.04 7.32 7.12 3iheA1 GLY 147 H 0.04 0.47 -0.11 -0.55 8.43 8.28 3iheA1 GLY 147 HA2 -0.08 -0.03 0.44 -0.51 4.01 3.82 3iheA1 GLY 147 HA3 -0.05 0.03 0.28 -0.51 4.01 3.75 3iheA1 GLY 148 H 0.24 0.66 0.00 -0.55 8.43 8.78 3iheA1 GLY 148 HA2 0.12 -0.05 0.40 -0.51 4.01 3.97 3iheA1 GLY 148 HA3 0.22 0.11 0.22 -0.51 4.01 4.05 3iheA1 ALA 149 H 0.03 0.33 -0.61 -0.55 8.40 7.60 3iheA1 ALA 149 HA 0.01 0.02 0.15 -0.75 4.34 3.76 3iheA1 ALA 149 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3iheA1 LEU 150 H -0.28 0.52 0.03 -0.55 8.37 8.10 3iheA1 LEU 150 HA -0.13 -0.03 0.49 -0.75 4.35 3.92 3iheA1 LEU 150 HB2 -0.25 0.16 0.22 -0.04 1.64 1.73 3iheA1 LEU 150 HB3 -0.12 -0.04 -0.01 -0.04 1.64 1.43 3iheA1 LEU 150 HG -0.04 -0.02 -0.01 -0.04 1.64 1.53 3iheA1 LEU 150 HD13 -0.28 0.01 0.01 -0.04 0.93 0.63 3iheA1 LEU 150 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 3iheA1 CYS 151 H -0.08 0.52 -0.12 -0.55 8.50 8.27 3iheA1 CYS 151 HA -0.10 -0.09 0.33 -0.75 4.58 3.96 3iheA1 CYS 151 HB2 -0.03 0.37 0.15 -0.04 2.97 3.41 3iheA1 CYS 151 HB3 -0.05 -0.02 0.01 -0.04 2.97 2.87 3iheA1 VAL 152 H -0.12 0.45 -0.22 -0.55 8.24 7.80 3iheA1 VAL 152 HA -0.47 -0.01 0.39 -0.75 4.13 3.28 3iheA1 VAL 152 HB -0.08 0.19 0.16 -0.04 2.12 2.34 3iheA1 VAL 152 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.64 3iheA1 VAL 152 HG23 -0.13 0.04 0.02 -0.04 0.95 0.85 3iheA1 GLU 153 H -0.08 0.60 0.08 -0.55 8.60 8.65 3iheA1 GLU 153 HA -0.04 0.01 0.54 -0.75 4.29 4.06 3iheA1 GLU 153 HB2 -0.05 0.07 0.15 -0.04 2.09 2.23 3iheA1 GLU 153 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 3iheA1 GLU 153 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 3iheA1 GLU 153 HG3 -0.03 0.19 0.09 -0.04 2.34 2.55 3iheA1 SER 154 H -0.10 0.66 -0.31 -0.55 8.46 8.17 3iheA1 SER 154 HA -0.05 0.00 0.33 -0.75 4.49 4.02 3iheA1 SER 154 HB2 -0.12 0.33 0.11 -0.04 3.95 4.23 3iheA1 SER 154 HB3 -0.10 -0.03 -0.05 -0.04 3.93 3.71 3iheA1 VAL 155 H -0.16 0.59 -0.09 -0.55 8.24 8.02 3iheA1 VAL 155 HA -0.07 -0.13 0.44 -0.75 4.13 3.62 3iheA1 VAL 155 HB -0.41 0.14 0.21 -0.04 2.12 2.01 3iheA1 VAL 155 HG13 0.02 -0.03 0.01 -0.04 0.97 0.93 3iheA1 VAL 155 HG23 -0.18 0.08 0.02 -0.04 0.95 0.83 3iheA1 ASP 156 H -0.08 0.81 0.09 -0.55 8.40 8.66 3iheA1 ASP 156 HA 0.06 0.01 0.42 -0.75 4.63 4.37 3iheA1 ASP 156 HB2 0.00 0.05 0.12 -0.04 2.71 2.85 3iheA1 ASP 156 HB3 0.04 -0.04 0.01 -0.04 2.70 2.66 3iheA1 LYS 157 H -0.02 0.55 -0.45 -0.55 8.42 7.95 3iheA1 LYS 157 HA 0.01 0.02 0.54 -0.75 4.32 4.13 3iheA1 LYS 157 HB2 -0.02 0.07 0.14 -0.04 1.87 2.01 3iheA1 LYS 157 HB3 -0.00 -0.09 -0.01 -0.04 1.79 1.65 3iheA1 LYS 157 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 3iheA1 LYS 157 HG3 0.00 0.07 -0.03 -0.04 1.46 1.46 3iheA1 LYS 157 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.51 3iheA1 LYS 157 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 3iheA1 LYS 157 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.93 3iheA1 LYS 157 HE3 0.04 -0.09 -0.05 -0.04 2.99 2.85 3iheA1 GLU 158 H -0.01 0.64 -0.44 -0.55 8.60 8.24 3iheA1 GLU 158 HA -0.01 0.01 0.40 -0.75 4.29 3.93 3iheA1 GLU 158 HB2 -0.00 0.26 0.40 -0.04 2.09 2.71 3iheA1 GLU 158 HB3 -0.01 -0.15 0.30 -0.04 1.99 2.10 3iheA1 GLU 158 HG2 0.01 0.14 -0.15 -0.04 2.34 2.30 3iheA1 GLU 158 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 3iheA1 MET 159 H -0.04 0.79 0.10 -0.55 8.47 8.77 3iheA1 MET 159 HA -0.04 0.08 0.59 -0.75 4.52 4.40 3iheA1 MET 159 HB2 -0.03 0.14 0.01 -0.04 2.15 2.23 3iheA1 MET 159 HB3 -0.06 -0.16 0.16 -0.04 2.03 1.94 3iheA1 MET 159 HG2 -0.03 0.04 -0.06 -0.04 2.63 2.54 3iheA1 MET 159 HG3 -0.04 -0.15 0.02 -0.04 2.56 2.35 3iheA1 MET 159 HE3 0.01 0.02 0.04 -0.04 2.10 2.13 3iheA1 GLN 160 H -0.05 0.26 -0.17 -0.55 8.47 7.96 3iheA1 GLN 160 HA -0.09 0.10 -0.06 -0.75 4.36 3.55 3iheA1 GLN 160 HB2 -0.05 0.07 0.08 -0.04 2.15 2.21 3iheA1 GLN 160 HB3 -0.07 0.01 -0.02 -0.04 2.02 1.90 3iheA1 GLN 160 HG2 -0.09 -0.05 0.06 -0.04 2.40 2.28 3iheA1 GLN 160 HG3 -0.06 0.04 0.04 -0.04 2.39 2.36 3iheA1 GLN 160 HE21 -0.04 0.02 0.01 -0.04 6.97 6.92 3iheA1 GLN 160 HE22 -0.03 0.04 0.03 -0.04 7.69 7.68 3iheA1 VAL 161 H -0.08 0.10 -0.41 -0.55 8.24 7.30 3iheA1 VAL 161 HA -0.11 0.06 0.35 -0.75 4.13 3.68 3iheA1 VAL 161 HB -0.07 0.02 0.05 -0.04 2.12 2.08 3iheA1 VAL 161 HG13 -0.05 0.01 0.01 -0.04 0.97 0.89 3iheA1 VAL 161 HG23 -0.07 0.00 -0.11 -0.04 0.95 0.74 3iheA1 LEU 162 H -0.11 0.33 -0.18 -0.55 8.37 7.87 3iheA1 LEU 162 HA -0.19 0.02 0.30 -0.75 4.35 3.72 3iheA1 LEU 162 HB2 -0.13 0.22 -0.01 -0.04 1.64 1.67 3iheA1 LEU 162 HB3 -0.22 -0.10 -0.06 -0.04 1.64 1.22 3iheA1 LEU 162 HG -0.08 0.08 0.01 -0.04 1.64 1.61 3iheA1 LEU 162 HD13 -0.08 -0.01 -0.23 -0.04 0.93 0.58 3iheA1 LEU 162 HD23 -0.09 -0.04 -0.01 -0.04 0.89 0.70 3iheA1 VAL 163 H -0.16 0.48 -0.53 -0.55 8.24 7.48 3iheA1 VAL 163 HA -0.18 0.00 0.15 -0.75 4.13 3.35 3iheA1 VAL 163 HB -0.09 -0.04 0.09 -0.04 2.12 2.03 3iheA1 VAL 163 HG13 -0.13 0.09 0.05 -0.04 0.97 0.94 3iheA1 VAL 163 HG23 -0.07 -0.00 -0.09 -0.04 0.95 0.75 3iheA1 SER 164 H -0.21 0.36 -0.23 -0.55 8.46 7.83 3iheA1 SER 164 HA -0.08 0.13 0.71 -0.75 4.49 4.50 3iheA1 SER 164 HB2 -0.13 -0.02 -0.00 -0.04 3.95 3.76 3iheA1 SER 164 HB3 -0.25 0.15 0.13 -0.04 3.93 3.93 3iheA1 ARG 165 H -0.29 0.31 -0.18 -0.55 8.46 7.75 3iheA1 ARG 165 HA -0.37 0.05 0.56 -0.75 4.34 3.82 3iheA1 ARG 165 HB2 -0.34 0.02 0.16 -0.04 1.90 1.69 3iheA1 ARG 165 HB3 -0.82 0.06 0.14 -0.04 1.80 1.14 3iheA1 ARG 165 HG2 -0.59 -0.08 0.00 -0.04 1.67 0.95 3iheA1 ARG 165 HG3 -0.17 -0.02 0.05 -0.04 1.67 1.49 3iheA1 ARG 165 HD2 -0.20 0.03 0.05 -0.04 3.22 3.06 3iheA1 ARG 165 HD3 0.15 0.07 0.05 -0.04 3.22 3.45 3iheA1 ILE 166 H -0.53 0.51 0.02 -0.55 8.25 7.69 3iheA1 ILE 166 HA -0.79 0.00 0.25 -0.75 4.18 2.89 3iheA1 ILE 166 HB -0.20 0.11 0.08 -0.04 1.89 1.85 3iheA1 ILE 166 HG12 -0.24 -0.02 -0.02 -0.04 1.49 1.18 3iheA1 ILE 166 HG13 -0.59 0.01 0.01 -0.04 1.21 0.60 3iheA1 ILE 166 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 3iheA1 ILE 166 HD13 -0.17 -0.00 -0.18 -0.04 0.88 0.49 3iheA1 ALA 167 H -0.12 0.36 -0.46 -0.55 8.40 7.64 3iheA1 ALA 167 HA 0.06 -0.00 0.35 -0.75 4.34 3.99 3iheA1 ALA 167 HB3 0.19 0.13 0.09 -0.04 1.41 1.78 3iheA1 SER 168 H -0.14 0.53 -0.35 -0.55 8.46 7.96 3iheA1 SER 168 HA 0.08 0.01 0.28 -0.75 4.49 4.10 3iheA1 SER 168 HB2 -0.06 0.13 0.24 -0.04 3.95 4.21 3iheA1 SER 168 HB3 0.11 -0.10 -0.19 -0.04 3.93 3.70 3iheA1 TRP 169 H -0.02 0.53 0.09 -0.55 7.97 8.02 3iheA1 TRP 169 HA 0.08 -0.05 0.54 -0.75 4.62 4.44 3iheA1 TRP 169 HB2 -0.67 0.16 0.07 -0.04 3.23 2.74 3iheA1 TRP 169 HB3 -1.01 -0.05 -0.01 -0.04 3.23 2.12 3iheA1 TRP 169 HD1 -0.03 -0.05 0.02 -0.04 7.22 7.12 3iheA1 TRP 169 HE1 0.03 -0.00 -0.02 -0.04 10.20 10.17 3iheA1 TRP 169 HE3 -1.43 0.01 -0.06 -0.04 7.59 6.07 3iheA1 TRP 169 HZ2 0.01 0.24 -0.21 -0.04 7.44 7.45 3iheA1 TRP 169 HZ3 0.05 0.02 -0.07 -0.04 7.13 7.09 3iheA1 TRP 169 HH2 0.00 0.05 -0.17 -0.04 7.19 7.04 3iheA1 MET 170 H 0.18 0.63 -0.49 -0.55 8.47 8.25 3iheA1 MET 170 HA 0.79 0.00 -0.03 -0.75 4.52 4.53 3iheA1 MET 170 HB2 0.12 0.17 0.11 -0.04 2.15 2.51 3iheA1 MET 170 HB3 0.07 -0.08 -0.03 -0.04 2.03 1.95 3iheA1 MET 170 HG2 -0.39 -0.03 -0.05 -0.04 2.63 2.12 3iheA1 MET 170 HG3 0.41 -0.03 -0.08 -0.04 2.56 2.81 3iheA1 MET 170 HE3 -0.35 -0.01 -0.03 -0.04 2.10 1.67 3iheA1 ALA 171 H 0.21 0.44 -0.09 -0.55 8.40 8.41 3iheA1 ALA 171 HA 0.22 -0.03 0.36 -0.75 4.34 4.13 3iheA1 ALA 171 HB3 0.13 0.05 0.15 -0.04 1.41 1.70 3iheA1 THR 172 H 0.15 0.59 0.01 -0.55 8.28 8.49 3iheA1 THR 172 HA 0.00 0.00 0.37 -0.75 4.39 4.01 3iheA1 THR 172 HB -0.01 0.01 0.20 -0.04 4.32 4.48 3iheA1 THR 172 HG23 -0.36 -0.01 0.02 -0.04 1.22 0.83 3iheA1 TYR 173 H 0.55 0.69 -0.14 -0.55 8.29 8.85 3iheA1 TYR 173 HA 0.18 -0.06 0.24 -0.75 4.56 4.17 3iheA1 TYR 173 HB2 0.72 0.04 0.10 -0.04 3.06 3.87 3iheA1 TYR 173 HB3 0.42 0.12 0.12 -0.04 2.98 3.59 3iheA1 TYR 173 HD2 -0.23 -0.02 -0.21 -0.04 7.15 6.65 3iheA1 TYR 173 HE2 -0.52 0.07 -0.07 -0.04 6.85 6.28 3iheA1 LEU 174 H 0.39 0.89 -0.06 -0.55 8.37 9.04 3iheA1 LEU 174 HA -0.02 -0.08 0.44 -0.75 4.35 3.94 3iheA1 LEU 174 HB2 0.34 0.15 0.13 -0.04 1.64 2.22 3iheA1 LEU 174 HB3 0.21 0.13 0.21 -0.04 1.64 2.16 3iheA1 LEU 174 HG 0.26 -0.07 -0.21 -0.04 1.64 1.58 3iheA1 LEU 174 HD13 0.13 -0.03 0.05 -0.04 0.93 1.03 3iheA1 LEU 174 HD23 0.44 -0.02 -0.06 -0.04 0.89 1.20 3iheA1 ASN 175 H 0.09 1.00 0.01 -0.55 8.53 9.09 3iheA1 ASN 175 HA 0.04 -0.06 0.54 -0.75 4.76 4.51 3iheA1 ASN 175 HB2 0.02 0.12 0.11 -0.04 2.88 3.10 3iheA1 ASN 175 HB3 0.01 -0.05 0.05 -0.04 2.79 2.76 3iheA1 ASN 175 HD21 0.10 -0.09 0.04 -0.04 7.03 7.04 3iheA1 ASN 175 HD22 0.08 0.05 -0.12 -0.04 7.74 7.70 3iheA1 ASP 176 H -0.13 0.39 -0.28 -0.55 8.40 7.83 3iheA1 ASP 176 HA -0.16 0.07 0.33 -0.75 4.63 4.12 3iheA1 ASP 176 HB2 -0.18 -0.06 0.01 -0.04 2.71 2.44 3iheA1 ASP 176 HB3 -0.25 0.13 0.01 -0.04 2.70 2.55 3iheA1 HIS 177 H -0.41 0.41 0.21 -0.55 8.41 8.08 3iheA1 HIS 177 HA -0.28 0.12 0.23 -0.75 4.63 3.95 3iheA1 HIS 177 HB2 -0.99 0.14 0.15 -0.04 3.26 2.52 3iheA1 HIS 177 HB3 -0.64 -0.04 -0.03 -0.04 3.20 2.45 3iheA1 HIS 177 HD2 -1.60 -0.04 0.02 -0.04 6.97 5.31 3iheA1 HIS 177 HE1 -0.16 0.01 -0.04 -0.04 7.75 7.52 3iheA1 LEU 178 H -0.16 0.42 0.04 -0.55 8.37 8.12 3iheA1 LEU 178 HA -0.28 0.14 0.88 -0.75 4.35 4.33 3iheA1 LEU 178 HB2 -0.21 0.12 0.23 -0.04 1.64 1.74 3iheA1 LEU 178 HB3 -0.19 -0.10 -0.00 -0.04 1.64 1.31 3iheA1 LEU 178 HG -0.49 -0.07 -0.01 -0.04 1.64 1.03 3iheA1 LEU 178 HD13 -1.03 -0.01 -0.17 -0.04 0.93 -0.33 3iheA1 LEU 178 HD23 -0.70 0.01 -0.11 -0.04 0.89 0.06 3iheA1 GLU 179 H -0.06 0.52 0.15 -0.55 8.60 8.66 3iheA1 GLU 179 HA -0.08 -0.10 0.32 -0.75 4.29 3.68 3iheA1 GLU 179 HB2 0.04 -0.01 0.14 -0.04 2.09 2.21 3iheA1 GLU 179 HB3 -0.02 0.28 0.12 -0.04 1.99 2.33 3iheA1 GLU 179 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 3iheA1 GLU 179 HG3 -0.02 -0.01 -0.11 -0.04 2.34 2.16 3iheA1 PRO 180 HA -0.04 0.04 0.50 -0.51 4.44 4.43 3iheA1 PRO 180 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.20 3iheA1 PRO 180 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 3iheA1 PRO 180 HG2 -0.06 0.14 -0.02 -0.04 2.03 2.05 3iheA1 PRO 180 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 3iheA1 PRO 180 HD2 -0.09 -0.08 -0.79 -0.04 3.68 2.68 3iheA1 PRO 180 HD3 -0.06 0.27 -0.08 -0.04 3.65 3.74 3iheA1 TRP 181 H 0.10 0.44 -0.17 -0.55 7.97 7.79 3iheA1 TRP 181 HA -0.17 0.12 0.36 -0.75 4.62 4.18 3iheA1 TRP 181 HB2 -0.21 0.04 0.06 -0.04 3.23 3.08 3iheA1 TRP 181 HB3 -0.30 0.07 0.10 -0.04 3.23 3.07 3iheA1 TRP 181 HD1 -0.16 0.01 0.00 -0.04 7.22 7.04 3iheA1 TRP 181 HE1 -0.16 0.06 -0.02 -0.04 10.20 10.04 3iheA1 TRP 181 HE3 -0.68 0.03 -0.48 -0.04 7.59 6.43 3iheA1 TRP 181 HZ2 -0.30 0.06 -0.01 -0.04 7.44 7.15 3iheA1 TRP 181 HZ3 -2.96 -0.02 -0.19 -0.04 7.13 3.91 3iheA1 TRP 181 HH2 -1.75 -0.09 -0.03 -0.04 7.19 5.28 3iheA1 ILE 182 H 0.07 0.47 0.01 -0.55 8.25 8.26 3iheA1 ILE 182 HA -0.29 0.05 0.49 -0.75 4.18 3.67 3iheA1 ILE 182 HB -0.23 0.14 0.13 -0.04 1.89 1.88 3iheA1 ILE 182 HG12 -0.65 -0.06 -0.08 -0.04 1.49 0.67 3iheA1 ILE 182 HG13 -0.11 -0.01 -0.03 -0.04 1.21 1.02 3iheA1 ILE 182 HG23 -0.68 -0.02 -0.20 -0.04 0.93 -0.01 3iheA1 ILE 182 HD13 -0.18 0.07 -0.25 -0.04 0.88 0.47 3iheA1 GLN 183 H -0.14 0.53 -0.44 -0.55 8.47 7.88 3iheA1 GLN 183 HA -0.11 -0.11 0.08 -0.75 4.36 3.48 3iheA1 GLN 183 HB2 -0.08 0.18 0.11 -0.04 2.15 2.32 3iheA1 GLN 183 HB3 -0.06 -0.03 0.07 -0.04 2.02 1.96 3iheA1 GLN 183 HG2 -0.07 0.25 0.08 -0.04 2.40 2.61 3iheA1 GLN 183 HG3 -0.03 0.01 -0.00 -0.04 2.39 2.33 3iheA1 GLN 183 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.86 3iheA1 GLN 183 HE22 -0.01 0.08 0.02 -0.04 7.69 7.74 3iheA1 GLU 184 H -0.31 0.22 -0.75 -0.55 8.60 7.21 3iheA1 GLU 184 HA -0.17 0.04 0.23 -0.75 4.29 3.64 3iheA1 GLU 184 HB2 -0.16 0.09 0.14 -0.04 2.09 2.12 3iheA1 GLU 184 HB3 -0.36 0.00 0.22 -0.04 1.99 1.81 3iheA1 GLU 184 HG2 -0.16 -0.02 0.04 -0.04 2.34 2.15 3iheA1 GLU 184 HG3 -0.28 -0.00 0.04 -0.04 2.34 2.05 3iheA1 ASN 185 H -0.42 0.40 -0.54 -0.55 8.53 7.43 3iheA1 ASN 185 HA -0.28 0.20 0.98 -0.75 4.76 4.91 3iheA1 ASN 185 HB2 -1.24 0.03 0.11 -0.04 2.88 1.73 3iheA1 ASN 185 HB3 -0.40 -0.07 0.17 -0.04 2.79 2.45 3iheA1 ASN 185 HD21 -1.21 -0.03 -0.11 -0.04 7.03 5.63 3iheA1 ASN 185 HD22 -1.64 0.42 -0.08 -0.04 7.74 6.40 3iheA1 GLY 186 H -0.11 0.29 -0.29 -0.55 8.43 7.77 3iheA1 GLY 186 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 3iheA1 GLY 186 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 3iheA1 GLY 187 H -0.02 0.55 -0.27 -0.55 8.43 8.15 3iheA1 GLY 187 HA2 -0.11 0.03 0.02 -0.51 4.01 3.44 3iheA1 GLY 187 HA3 0.04 0.04 -0.03 -0.51 4.01 3.55 3iheA1 TRP 188 H 0.25 0.15 0.07 -0.55 7.97 7.90 3iheA1 TRP 188 HA 0.27 0.13 0.37 -0.75 4.62 4.63 3iheA1 TRP 188 HB2 0.10 0.04 0.08 -0.04 3.23 3.40 3iheA1 TRP 188 HB3 0.13 -0.02 0.17 -0.04 3.23 3.46 3iheA1 TRP 188 HD1 0.08 0.02 0.00 -0.04 7.22 7.29 3iheA1 TRP 188 HE1 0.10 -0.00 -0.06 -0.04 10.20 10.20 3iheA1 TRP 188 HE3 -0.01 -0.04 0.00 -0.04 7.59 7.50 3iheA1 TRP 188 HZ2 0.18 0.01 -0.07 -0.04 7.44 7.52 3iheA1 TRP 188 HZ3 -0.86 0.04 -0.09 -0.04 7.13 6.18 3iheA1 TRP 188 HH2 0.18 0.04 -0.09 -0.04 7.19 7.28 3iheA1 ASP 189 H 0.20 0.42 -0.65 -0.55 8.40 7.82 3iheA1 ASP 189 HA 0.14 0.07 0.44 -0.75 4.63 4.52 3iheA1 ASP 189 HB2 0.09 0.23 0.17 -0.04 2.71 3.16 3iheA1 ASP 189 HB3 0.06 0.03 -0.02 -0.04 2.70 2.73 3iheA1 THR 190 H 0.10 0.47 0.09 -0.55 8.28 8.39 3iheA1 THR 190 HA -0.04 0.01 0.41 -0.75 4.39 4.02 3iheA1 THR 190 HB 0.12 0.06 0.04 -0.04 4.32 4.49 3iheA1 THR 190 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 3iheA1 PHE 191 H 0.10 0.08 -0.74 -0.55 8.34 7.23 3iheA1 PHE 191 HA -0.95 0.04 0.07 -0.75 4.62 3.03 3iheA1 PHE 191 HB2 -0.01 -0.01 -0.02 -0.04 3.15 3.06 3iheA1 PHE 191 HB3 0.29 0.19 0.00 -0.04 3.06 3.50 3iheA1 PHE 191 HD2 -0.22 -0.01 -0.10 -0.04 7.28 6.91 3iheA1 PHE 191 HE2 -0.41 -0.01 -0.19 -0.04 7.38 6.72 3iheA1 PHE 191 HZ -0.45 0.03 -0.13 -0.04 7.32 6.72 3iheA1 VAL 192 H 0.13 0.37 -0.13 -0.55 8.24 8.06 3iheA1 VAL 192 HA -0.20 0.01 0.72 -0.75 4.13 3.90 3iheA1 VAL 192 HB 0.03 0.22 0.23 -0.04 2.12 2.55 3iheA1 VAL 192 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.65 3iheA1 VAL 192 HG23 0.06 0.01 -0.00 -0.04 0.95 0.98 3iheA1 ASP 193 H -0.08 0.41 0.00 -0.55 8.40 8.18 3iheA1 ASP 193 HA -0.08 0.03 0.23 -0.75 4.63 4.05 3iheA1 ASP 193 HB2 -0.08 0.03 -0.10 -0.04 2.71 2.52 3iheA1 ASP 193 HB3 -0.06 -0.01 0.11 -0.04 2.70 2.70 3iheA1 LEU 194 H -0.26 0.18 -0.89 -0.55 8.37 6.86 3iheA1 LEU 194 HA -0.24 0.07 0.52 -0.75 4.35 3.95 3iheA1 LEU 194 HB2 -0.44 0.27 0.21 -0.04 1.64 1.64 3iheA1 LEU 194 HB3 -0.67 -0.05 0.08 -0.04 1.64 0.95 3iheA1 LEU 194 HG -0.59 -0.02 -0.06 -0.04 1.64 0.92 3iheA1 LEU 194 HD13 -0.21 -0.03 0.00 -0.04 0.93 0.65 3iheA1 LEU 194 HD23 -0.14 0.00 -0.09 -0.04 0.89 0.62 3iheA1 TYR 195 H -0.34 0.46 0.21 -0.55 8.29 8.06 3iheA1 TYR 195 HA -0.20 0.07 0.29 -0.75 4.56 3.98 3iheA1 TYR 195 HB2 -1.09 0.36 0.12 -0.04 3.06 2.41 3iheA1 TYR 195 HB3 -0.51 0.02 -0.20 -0.04 2.98 2.25 3iheA1 TYR 195 HD2 -0.50 0.12 0.08 -0.04 7.15 6.82 3iheA1 TYR 195 HE2 0.15 -0.05 -0.02 -0.04 6.85 6.89 3iheA1 GLY 196 H -0.23 -0.03 -0.06 -0.55 8.43 7.57 3iheA1 GLY 196 HA2 -0.12 -0.14 0.27 -0.51 4.01 3.51 3iheA1 GLY 196 HA3 -0.11 0.48 0.30 -0.51 4.01 4.17