============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 21.382 24.957 27.820 -99.200 -91.000 PHE 24 1.000 26.663 22.287 28.752 -99.200 -91.000 TRP 32 1.040 32.768 20.011 27.946 -99.200 -91.000 TRP6 32 1.020 33.291 21.422 29.736 -99.200 -91.000 PHE 35 1.000 27.417 23.126 38.065 -99.200 -91.000 HIS 47 0.900 14.207 33.958 37.444 -99.200 -91.000 PHE 55 1.000 30.912 28.179 40.547 -99.200 -91.000 TYR 60 0.840 32.309 24.961 37.256 -99.200 -91.000 TYR 69 0.840 18.105 38.074 22.386 -99.200 -91.000 TRP 70 1.040 21.383 37.692 17.864 -99.200 -91.000 TRP6 70 1.020 21.043 39.855 18.681 -99.200 -91.000 PHE 78 1.000 30.341 34.821 11.872 -99.200 -91.000 HIS 79 0.900 29.445 35.322 16.586 -99.200 -91.000 HIS 81 0.900 27.894 27.837 20.728 -99.200 -91.000 PHE 86 1.000 33.721 30.115 34.607 -99.200 -91.000 TYR 96 0.840 34.573 32.563 39.546 -99.200 -91.000 TYR 105 0.840 26.559 39.188 11.007 -99.200 -91.000 TYR 107 0.840 31.032 35.677 21.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5ttrE1 CYS 10 HA -0.03 -0.06 0.26 -0.75 4.58 3.99 5ttrE1 CYS 10 HB2 -0.03 -0.01 0.05 -0.04 2.97 2.93 5ttrE1 CYS 10 HB3 -0.05 0.09 0.03 -0.04 2.97 2.99 5ttrE1 PRO 11 HA -0.07 0.11 0.59 -0.51 4.44 4.55 5ttrE1 PRO 11 HB2 -0.31 0.02 -0.04 -0.04 2.28 1.91 5ttrE1 PRO 11 HB3 0.06 0.05 0.06 -0.04 2.02 2.15 5ttrE1 PRO 11 HG2 -0.27 -0.14 -0.02 -0.04 2.03 1.55 5ttrE1 PRO 11 HG3 0.01 -0.07 -0.37 -0.04 2.03 1.55 5ttrE1 PRO 11 HD2 -0.05 0.23 0.15 -0.04 3.68 3.96 5ttrE1 PRO 11 HD3 -0.01 0.03 0.09 -0.04 3.65 3.72 5ttrE1 LEU 12 H -0.28 0.08 -0.06 -0.55 8.37 7.56 5ttrE1 LEU 12 HA -0.16 0.24 0.82 -0.75 4.35 4.49 5ttrE1 LEU 12 HB2 -0.64 -0.06 -0.03 -0.04 1.64 0.86 5ttrE1 LEU 12 HB3 -0.17 -0.08 -0.10 -0.04 1.64 1.25 5ttrE1 LEU 12 HG -0.14 0.04 -0.08 -0.04 1.64 1.42 5ttrE1 LEU 12 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.67 5ttrE1 LEU 12 HD23 -0.00 0.01 -0.24 -0.04 0.89 0.62 5ttrE1 MET 13 H -0.07 0.60 0.30 -0.55 8.47 8.76 5ttrE1 MET 13 HA -0.06 0.09 0.70 -0.75 4.52 4.49 5ttrE1 MET 13 HB2 -0.05 0.00 0.07 -0.04 2.15 2.13 5ttrE1 MET 13 HB3 -0.05 -0.00 -0.02 -0.04 2.03 1.91 5ttrE1 MET 13 HG2 -0.05 -0.00 -0.04 -0.04 2.63 2.50 5ttrE1 MET 13 HG3 -0.06 0.04 -0.67 -0.04 2.56 1.83 5ttrE1 MET 13 HE3 -0.03 0.01 -0.04 -0.04 2.10 2.00 5ttrE1 VAL 14 H -0.06 0.26 0.15 -0.55 8.24 8.04 5ttrE1 VAL 14 HA -0.06 0.14 0.92 -0.75 4.13 4.37 5ttrE1 VAL 14 HB -0.07 -0.03 0.07 -0.04 2.12 2.05 5ttrE1 VAL 14 HG13 -0.08 -0.00 -0.24 -0.04 0.97 0.60 5ttrE1 VAL 14 HG23 -0.05 -0.02 -0.19 -0.04 0.95 0.66 5ttrE1 LYS 15 H -0.06 0.64 0.31 -0.55 8.42 8.76 5ttrE1 LYS 15 HA -0.07 0.12 0.49 -0.75 4.32 4.10 5ttrE1 LYS 15 HB2 -0.05 0.01 -0.23 -0.04 1.87 1.57 5ttrE1 LYS 15 HB3 -0.04 -0.00 0.08 -0.04 1.79 1.78 5ttrE1 LYS 15 HG2 -0.04 -0.06 -0.11 -0.04 1.46 1.22 5ttrE1 LYS 15 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 5ttrE1 LYS 15 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 5ttrE1 LYS 15 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.52 5ttrE1 LYS 15 HE2 -0.03 -0.06 0.04 -0.04 2.99 2.89 5ttrE1 LYS 15 HE3 -0.05 0.07 0.08 -0.04 2.99 3.06 5ttrE1 VAL 16 H -0.09 0.56 0.28 -0.55 8.24 8.43 5ttrE1 VAL 16 HA -0.09 0.16 1.09 -0.75 4.13 4.54 5ttrE1 VAL 16 HB -0.19 0.05 0.17 -0.04 2.12 2.10 5ttrE1 VAL 16 HG13 -0.24 -0.02 -0.13 -0.04 0.97 0.54 5ttrE1 VAL 16 HG23 -0.13 -0.00 -0.16 -0.04 0.95 0.62 5ttrE1 LEU 17 H -0.05 0.43 0.33 -0.55 8.37 8.53 5ttrE1 LEU 17 HA -0.05 0.13 1.04 -0.75 4.35 4.72 5ttrE1 LEU 17 HB2 0.01 -0.06 -0.05 -0.04 1.64 1.50 5ttrE1 LEU 17 HB3 0.01 0.08 -0.05 -0.04 1.64 1.63 5ttrE1 LEU 17 HG -0.02 0.02 -0.17 -0.04 1.64 1.44 5ttrE1 LEU 17 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 5ttrE1 LEU 17 HD23 -0.03 0.04 -0.21 -0.04 0.89 0.65 5ttrE1 ASP 18 H 0.02 0.70 0.22 -0.55 8.40 8.80 5ttrE1 ASP 18 HA 0.19 0.08 0.87 -0.75 4.63 5.02 5ttrE1 ASP 18 HB2 0.05 0.03 -0.08 -0.04 2.71 2.66 5ttrE1 ASP 18 HB3 0.11 0.08 0.13 -0.04 2.70 2.98 5ttrE1 ALA 19 H 0.26 0.62 0.34 -0.55 8.40 9.08 5ttrE1 ALA 19 HA 0.09 0.15 0.56 -0.75 4.34 4.39 5ttrE1 ALA 19 HB3 0.10 0.01 -0.02 -0.04 1.41 1.46 5ttrE1 VAL 20 H 0.27 0.05 0.06 -0.55 8.24 8.06 5ttrE1 VAL 20 HA 0.08 0.13 0.55 -0.75 4.13 4.15 5ttrE1 VAL 20 HB 0.34 -0.07 0.14 -0.04 2.12 2.48 5ttrE1 VAL 20 HG13 0.12 0.03 -0.12 -0.04 0.97 0.96 5ttrE1 VAL 20 HG23 0.04 0.01 0.10 -0.04 0.95 1.06 5ttrE1 ARG 21 H 0.17 -0.03 -0.16 -0.55 8.46 7.89 5ttrE1 ARG 21 HA 0.07 0.22 0.74 -0.75 4.34 4.62 5ttrE1 ARG 21 HB2 0.10 0.01 -0.06 -0.04 1.90 1.91 5ttrE1 ARG 21 HB3 0.13 -0.07 0.01 -0.04 1.80 1.83 5ttrE1 ARG 21 HG2 0.05 0.06 0.05 -0.04 1.67 1.80 5ttrE1 ARG 21 HG3 0.05 0.00 0.01 -0.04 1.67 1.69 5ttrE1 ARG 21 HD2 0.09 -0.06 -0.10 -0.04 3.22 3.11 5ttrE1 ARG 21 HD3 0.05 0.03 -0.16 -0.04 3.22 3.10 5ttrE1 GLY 22 H 0.08 0.12 -0.26 -0.55 8.43 7.82 5ttrE1 GLY 22 HA2 0.05 0.01 0.30 -0.51 4.01 3.86 5ttrE1 GLY 22 HA3 0.04 0.04 0.40 -0.51 4.01 3.98 5ttrE1 SER 23 H 0.06 0.22 0.17 -0.55 8.46 8.36 5ttrE1 SER 23 HA 0.02 0.20 0.91 -0.75 4.49 4.87 5ttrE1 SER 23 HB2 0.05 -0.13 -0.32 -0.04 3.95 3.51 5ttrE1 SER 23 HB3 0.03 0.25 -0.46 -0.04 3.93 3.71 5ttrE1 PRO 24 HA -0.04 0.05 0.44 -0.51 4.44 4.38 5ttrE1 PRO 24 HB2 -0.03 0.09 -0.33 -0.04 2.28 1.96 5ttrE1 PRO 24 HB3 -0.04 0.16 -0.51 -0.04 2.02 1.59 5ttrE1 PRO 24 HG2 -0.02 0.13 0.11 -0.04 2.03 2.21 5ttrE1 PRO 24 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 5ttrE1 PRO 24 HD2 0.00 0.14 0.19 -0.04 3.68 3.97 5ttrE1 PRO 24 HD3 0.00 0.14 0.25 -0.04 3.65 4.00 5ttrE1 ALA 25 H -0.12 0.50 0.16 -0.55 8.40 8.39 5ttrE1 ALA 25 HA -0.07 0.10 0.51 -0.75 4.34 4.12 5ttrE1 ALA 25 HB3 -0.53 -0.01 -0.09 -0.04 1.41 0.74 5ttrE1 ILE 26 H 0.07 0.19 0.06 -0.55 8.25 8.02 5ttrE1 ILE 26 HA -0.05 0.22 0.67 -0.75 4.18 4.27 5ttrE1 ILE 26 HB -0.02 0.07 -0.32 -0.04 1.89 1.58 5ttrE1 ILE 26 HG12 -0.01 0.23 -0.09 -0.04 1.49 1.58 5ttrE1 ILE 26 HG13 -0.02 -0.07 -0.17 -0.04 1.21 0.91 5ttrE1 ILE 26 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 5ttrE1 ILE 26 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.72 5ttrE1 ASN 27 H -0.04 0.66 0.13 -0.55 8.53 8.74 5ttrE1 ASN 27 HA -0.03 0.03 0.26 -0.75 4.76 4.26 5ttrE1 ASN 27 HB2 0.01 0.09 -0.55 -0.04 2.88 2.39 5ttrE1 ASN 27 HB3 0.00 -0.02 0.21 -0.04 2.79 2.94 5ttrE1 ASN 27 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 5ttrE1 ASN 27 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 5ttrE1 VAL 28 H -0.09 0.07 -0.14 -0.55 8.24 7.53 5ttrE1 VAL 28 HA -0.04 0.15 0.69 -0.75 4.13 4.17 5ttrE1 VAL 28 HB -0.18 0.08 -0.07 -0.04 2.12 1.90 5ttrE1 VAL 28 HG13 -0.34 0.01 -0.26 -0.04 0.97 0.34 5ttrE1 VAL 28 HG23 -0.19 -0.03 -0.19 -0.04 0.95 0.50 5ttrE1 ALA 29 H -0.08 0.18 0.20 -0.55 8.40 8.15 5ttrE1 ALA 29 HA -0.16 0.26 0.87 -0.75 4.34 4.55 5ttrE1 ALA 29 HB3 -0.11 0.00 0.16 -0.04 1.41 1.41 5ttrE1 VAL 30 H -0.23 0.44 0.02 -0.55 8.24 7.93 5ttrE1 VAL 30 HA -0.21 0.24 0.89 -0.75 4.13 4.30 5ttrE1 VAL 30 HB -0.13 -0.10 0.00 -0.04 2.12 1.85 5ttrE1 VAL 30 HG13 -0.08 0.00 -0.24 -0.04 0.97 0.60 5ttrE1 VAL 30 HG23 -0.13 0.02 -0.29 -0.04 0.95 0.51 5ttrE1 HIS 31 H -0.18 0.56 0.28 -0.55 8.41 8.52 5ttrE1 HIS 31 HA 0.05 0.18 1.14 -0.75 4.63 5.24 5ttrE1 HIS 31 HB2 -0.28 -0.04 0.17 -0.04 3.26 3.07 5ttrE1 HIS 31 HB3 0.27 0.05 -0.05 -0.04 3.20 3.43 5ttrE1 HIS 31 HD2 -0.03 -0.01 -0.09 -0.04 6.97 6.80 5ttrE1 HIS 31 HE1 0.04 0.02 -0.04 -0.04 7.75 7.72 5ttrE1 VAL 32 H 0.23 0.80 0.32 -0.55 8.24 9.04 5ttrE1 VAL 32 HA -0.06 0.28 1.07 -0.75 4.13 4.66 5ttrE1 VAL 32 HB 0.43 -0.08 0.12 -0.04 2.12 2.55 5ttrE1 VAL 32 HG13 0.31 0.02 -0.14 -0.04 0.97 1.13 5ttrE1 VAL 32 HG23 0.11 -0.01 -0.24 -0.04 0.95 0.78 5ttrE1 PHE 33 H -0.04 0.53 0.35 -0.55 8.34 8.63 5ttrE1 PHE 33 HA 0.25 0.17 0.87 -0.75 4.62 5.15 5ttrE1 PHE 33 HB2 -0.37 -0.06 -0.07 -0.04 3.15 2.61 5ttrE1 PHE 33 HB3 0.26 -0.02 -0.26 -0.04 3.06 2.99 5ttrE1 PHE 33 HD2 -0.17 0.12 -0.75 -0.04 7.28 6.44 5ttrE1 PHE 33 HE2 -0.10 -0.01 -0.13 -0.04 7.38 7.11 5ttrE1 PHE 33 HZ -0.24 -0.01 -0.09 -0.04 7.32 6.94 5ttrE1 ARG 34 H 0.45 0.58 0.20 -0.55 8.46 9.13 5ttrE1 ARG 34 HA 0.05 0.20 0.89 -0.75 4.34 4.73 5ttrE1 ARG 34 HB2 -0.25 0.01 -0.20 -0.04 1.90 1.42 5ttrE1 ARG 34 HB3 0.12 0.08 0.01 -0.04 1.80 1.97 5ttrE1 ARG 34 HG2 -0.17 0.01 -0.29 -0.04 1.67 1.18 5ttrE1 ARG 34 HG3 -0.58 0.01 -0.07 -0.04 1.67 0.99 5ttrE1 ARG 34 HD2 0.00 0.00 -0.07 -0.04 3.22 3.12 5ttrE1 ARG 34 HD3 0.04 -0.05 -0.06 -0.04 3.22 3.11 5ttrE1 LYS 35 H -0.20 0.62 0.24 -0.55 8.42 8.53 5ttrE1 LYS 35 HA -1.16 0.05 0.43 -0.75 4.32 2.89 5ttrE1 LYS 35 HB2 -1.33 -0.03 0.02 -0.04 1.87 0.49 5ttrE1 LYS 35 HB3 -0.52 -0.09 0.15 -0.04 1.79 1.29 5ttrE1 LYS 35 HG2 -0.42 -0.03 -0.16 -0.04 1.46 0.80 5ttrE1 LYS 35 HG3 -0.62 0.13 -0.23 -0.04 1.46 0.69 5ttrE1 LYS 35 HD2 -0.63 -0.05 -0.08 -0.04 1.69 0.89 5ttrE1 LYS 35 HD3 -0.47 -0.00 -0.06 -0.04 1.68 1.11 5ttrE1 LYS 35 HE2 -1.33 0.06 -0.75 -0.04 2.99 0.93 5ttrE1 LYS 35 HE3 -3.61 -0.09 -0.24 -0.04 2.99 -0.99 5ttrE1 ALA 36 H -0.32 1.14 0.45 -0.55 8.40 9.12 5ttrE1 ALA 36 HA -0.14 0.08 0.57 -0.75 4.34 4.10 5ttrE1 ALA 36 HB3 -0.08 -0.01 0.06 -0.04 1.41 1.34 5ttrE1 ALA 37 H -0.10 0.17 0.12 -0.55 8.40 8.04 5ttrE1 ALA 37 HA -0.11 0.08 0.35 -0.75 4.34 3.90 5ttrE1 ALA 37 HB3 -0.07 0.00 0.12 -0.04 1.41 1.43 5ttrE1 ASP 38 H -0.09 0.05 -0.23 -0.55 8.40 7.59 5ttrE1 ASP 38 HA -0.08 0.10 0.39 -0.75 4.63 4.27 5ttrE1 ASP 38 HB2 -0.07 0.02 0.25 -0.04 2.71 2.86 5ttrE1 ASP 38 HB3 -0.06 0.02 0.12 -0.04 2.70 2.74 5ttrE1 ASP 39 H -0.18 0.61 -0.17 -0.55 8.40 8.11 5ttrE1 ASP 39 HA -0.30 -0.01 0.25 -0.75 4.63 3.81 5ttrE1 ASP 39 HB2 -0.12 0.10 -0.25 -0.04 2.71 2.40 5ttrE1 ASP 39 HB3 -0.16 -0.05 0.14 -0.04 2.70 2.59 5ttrE1 THR 40 H -0.22 0.08 -0.77 -0.55 8.28 6.82 5ttrE1 THR 40 HA -0.15 0.09 0.66 -0.75 4.39 4.24 5ttrE1 THR 40 HB -0.11 -0.14 -0.08 -0.04 4.32 3.95 5ttrE1 THR 40 HG23 -0.03 -0.02 -0.32 -0.04 1.22 0.81 5ttrE1 TRP 41 H 0.14 0.16 0.12 -0.55 7.97 7.83 5ttrE1 TRP 41 HA -0.00 0.12 0.45 -0.75 4.62 4.43 5ttrE1 TRP 41 HB2 -0.03 -0.00 0.17 -0.04 3.23 3.33 5ttrE1 TRP 41 HB3 0.02 -0.01 -0.07 -0.04 3.23 3.14 5ttrE1 TRP 41 HD1 0.03 0.02 -0.01 -0.04 7.22 7.22 5ttrE1 TRP 41 HE1 0.03 0.01 -0.08 -0.04 10.20 10.11 5ttrE1 TRP 41 HE3 0.10 0.02 -0.54 -0.04 7.59 7.13 5ttrE1 TRP 41 HZ2 -0.01 0.00 -0.15 -0.04 7.44 7.24 5ttrE1 TRP 41 HZ3 -0.09 0.08 -0.25 -0.04 7.13 6.82 5ttrE1 TRP 41 HH2 -0.10 0.00 -0.41 -0.04 7.19 6.64 5ttrE1 GLU 42 H 0.20 0.94 0.34 -0.55 8.60 9.54 5ttrE1 GLU 42 HA 0.04 0.15 0.76 -0.75 4.29 4.49 5ttrE1 GLU 42 HB2 0.03 -0.06 0.02 -0.04 2.09 2.05 5ttrE1 GLU 42 HB3 0.07 0.16 0.23 -0.04 1.99 2.41 5ttrE1 GLU 42 HG2 0.08 0.05 -0.02 -0.04 2.34 2.41 5ttrE1 GLU 42 HG3 0.06 -0.08 0.01 -0.04 2.34 2.28 5ttrE1 PRO 43 HA -0.01 0.01 0.42 -0.51 4.44 4.35 5ttrE1 PRO 43 HB2 0.04 0.05 -0.12 -0.04 2.28 2.21 5ttrE1 PRO 43 HB3 -0.10 -0.00 0.08 -0.04 2.02 1.95 5ttrE1 PRO 43 HG2 0.01 0.03 0.13 -0.04 2.03 2.15 5ttrE1 PRO 43 HG3 -0.06 0.03 0.09 -0.04 2.03 2.04 5ttrE1 PRO 43 HD2 -0.03 0.07 0.31 -0.04 3.68 3.99 5ttrE1 PRO 43 HD3 -0.19 0.15 0.19 -0.04 3.65 3.76 5ttrE1 PHE 44 H 0.50 0.69 0.57 -0.55 8.34 9.55 5ttrE1 PHE 44 HA 0.14 0.08 0.80 -0.75 4.62 4.89 5ttrE1 PHE 44 HB2 0.21 0.08 -0.23 -0.04 3.15 3.17 5ttrE1 PHE 44 HB3 0.30 -0.05 -0.16 -0.04 3.06 3.12 5ttrE1 PHE 44 HD2 0.20 -0.02 -0.13 -0.04 7.28 7.30 5ttrE1 PHE 44 HE2 0.18 0.04 -0.13 -0.04 7.38 7.43 5ttrE1 PHE 44 HZ 0.29 -0.09 -0.19 -0.04 7.32 7.29 5ttrE1 ALA 45 H 0.34 0.48 0.45 -0.55 8.40 9.12 5ttrE1 ALA 45 HA -0.06 0.18 0.70 -0.75 4.34 4.40 5ttrE1 ALA 45 HB3 -0.09 0.02 0.05 -0.04 1.41 1.35 5ttrE1 SER 46 H 0.03 0.40 0.26 -0.55 8.46 8.60 5ttrE1 SER 46 HA 0.08 0.17 0.85 -0.75 4.49 4.84 5ttrE1 SER 46 HB2 0.22 0.01 -0.08 -0.04 3.95 4.06 5ttrE1 SER 46 HB3 0.10 -0.01 0.04 -0.04 3.93 4.02 5ttrE1 GLY 47 H -0.11 0.60 0.36 -0.55 8.43 8.73 5ttrE1 GLY 47 HA2 -0.02 0.14 0.61 -0.51 4.01 4.23 5ttrE1 GLY 47 HA3 -0.05 -0.02 0.37 -0.51 4.01 3.80 5ttrE1 LYS 48 H -0.06 0.23 0.19 -0.55 8.42 8.23 5ttrE1 LYS 48 HA -0.09 0.30 0.65 -0.75 4.32 4.42 5ttrE1 LYS 48 HB2 -0.02 -0.06 -0.03 -0.04 1.87 1.73 5ttrE1 LYS 48 HB3 -0.04 0.05 -0.11 -0.04 1.79 1.65 5ttrE1 LYS 48 HG2 -0.04 0.05 -0.23 -0.04 1.46 1.20 5ttrE1 LYS 48 HG3 -0.06 0.14 0.04 -0.04 1.46 1.54 5ttrE1 LYS 48 HD2 -0.01 -0.03 -0.13 -0.04 1.69 1.49 5ttrE1 LYS 48 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.56 5ttrE1 LYS 48 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 5ttrE1 LYS 48 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.91 5ttrE1 THR 49 H -0.11 0.00 0.16 -0.55 8.28 7.79 5ttrE1 THR 49 HA -0.16 0.04 0.19 -0.75 4.39 3.71 5ttrE1 THR 49 HB -0.13 0.04 -0.35 -0.04 4.32 3.84 5ttrE1 THR 49 HG23 -0.14 0.01 0.02 -0.04 1.22 1.07 5ttrE1 SER 50 H -0.25 0.42 0.05 -0.55 8.46 8.13 5ttrE1 SER 50 HA -0.08 0.13 0.63 -0.75 4.49 4.41 5ttrE1 SER 50 HB2 -0.10 0.01 0.20 -0.04 3.95 4.02 5ttrE1 SER 50 HB3 -0.58 0.17 0.19 -0.04 3.93 3.66 5ttrE1 GLU 51 H -0.02 0.17 0.15 -0.55 8.60 8.36 5ttrE1 GLU 51 HA -0.02 0.08 0.19 -0.75 4.29 3.78 5ttrE1 GLU 51 HB2 -0.01 0.05 0.14 -0.04 2.09 2.24 5ttrE1 GLU 51 HB3 -0.00 0.00 0.12 -0.04 1.99 2.07 5ttrE1 GLU 51 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.27 5ttrE1 GLU 51 HG3 0.00 0.04 -0.00 -0.04 2.34 2.34 5ttrE1 SER 52 H -0.06 -0.06 -0.62 -0.55 8.46 7.17 5ttrE1 SER 52 HA -0.03 0.27 0.80 -0.75 4.49 4.77 5ttrE1 SER 52 HB2 -0.04 0.03 0.13 -0.04 3.95 4.04 5ttrE1 SER 52 HB3 -0.02 0.02 0.04 -0.04 3.93 3.92 5ttrE1 GLY 53 H -0.08 0.44 -0.21 -0.55 8.43 8.04 5ttrE1 GLY 53 HA2 -0.09 0.16 0.39 -0.51 4.01 3.96 5ttrE1 GLY 53 HA3 -0.07 0.20 0.95 -0.51 4.01 4.58 5ttrE1 GLU 54 H -0.10 0.05 -0.13 -0.55 8.60 7.88 5ttrE1 GLU 54 HA -0.10 0.25 0.87 -0.75 4.29 4.55 5ttrE1 GLU 54 HB2 -0.08 -0.11 0.01 -0.04 2.09 1.87 5ttrE1 GLU 54 HB3 -0.10 0.07 0.09 -0.04 1.99 2.01 5ttrE1 GLU 54 HG2 -0.07 0.13 0.21 -0.04 2.34 2.57 5ttrE1 GLU 54 HG3 -0.06 -0.11 -0.04 -0.04 2.34 2.09 5ttrE1 PRO 55 HA -0.18 0.16 0.34 -0.51 4.44 4.24 5ttrE1 PRO 55 HB2 -0.06 0.03 -0.20 -0.04 2.28 2.01 5ttrE1 PRO 55 HB3 -0.07 -0.09 0.04 -0.04 2.02 1.86 5ttrE1 PRO 55 HG2 -0.08 0.02 -0.06 -0.04 2.03 1.87 5ttrE1 PRO 55 HG3 -0.11 -0.01 -0.14 -0.04 2.03 1.74 5ttrE1 PRO 55 HD2 -0.09 0.14 0.23 -0.04 3.68 3.92 5ttrE1 PRO 55 HD3 -0.11 0.19 0.18 -0.04 3.65 3.87 5ttrE1 HIS 56 H -0.05 0.04 0.15 -0.55 8.41 8.01 5ttrE1 HIS 56 HA -0.03 0.13 0.53 -0.75 4.63 4.51 5ttrE1 HIS 56 HB2 -0.02 -0.03 0.25 -0.04 3.26 3.41 5ttrE1 HIS 56 HB3 -0.02 0.05 0.14 -0.04 3.20 3.32 5ttrE1 HIS 56 HD2 -0.02 0.04 0.05 -0.04 6.97 7.00 5ttrE1 HIS 56 HE1 -0.02 0.00 0.04 -0.04 7.75 7.73 5ttrE1 GLY 57 H 0.08 0.16 0.06 -0.55 8.43 8.19 5ttrE1 GLY 57 HA2 0.00 0.24 0.80 -0.51 4.01 4.54 5ttrE1 GLY 57 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 5ttrE1 LEU 58 H -0.02 0.23 0.01 -0.55 8.37 8.04 5ttrE1 LEU 58 HA -0.01 0.06 0.43 -0.75 4.35 4.07 5ttrE1 LEU 58 HB2 -0.03 0.11 0.03 -0.04 1.64 1.71 5ttrE1 LEU 58 HB3 0.02 0.00 -0.13 -0.04 1.64 1.49 5ttrE1 LEU 58 HG -0.03 0.03 -0.16 -0.04 1.64 1.44 5ttrE1 LEU 58 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 5ttrE1 LEU 58 HD23 -0.02 -0.01 -0.23 -0.04 0.89 0.58 5ttrE1 THR 59 H -0.03 0.22 0.09 -0.55 8.28 8.01 5ttrE1 THR 59 HA -0.04 0.36 1.05 -0.75 4.39 5.00 5ttrE1 THR 59 HB 0.15 -0.04 0.17 -0.04 4.32 4.55 5ttrE1 THR 59 HG23 0.02 0.05 -0.02 -0.04 1.22 1.22 5ttrE1 THR 60 H 0.07 0.20 0.20 -0.55 8.28 8.20 5ttrE1 THR 60 HA 0.03 0.26 0.88 -0.75 4.39 4.80 5ttrE1 THR 60 HB 0.05 -0.12 0.04 -0.04 4.32 4.24 5ttrE1 THR 60 HG23 0.02 0.05 -0.02 -0.04 1.22 1.22 5ttrE1 GLU 61 H 0.05 0.25 0.18 -0.55 8.60 8.54 5ttrE1 GLU 61 HA 0.13 0.13 0.35 -0.75 4.29 4.15 5ttrE1 GLU 61 HB2 0.05 -0.09 0.11 -0.04 2.09 2.12 5ttrE1 GLU 61 HB3 0.07 0.08 -0.15 -0.04 1.99 1.94 5ttrE1 GLU 61 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 5ttrE1 GLU 61 HG3 0.05 0.04 0.08 -0.04 2.34 2.47 5ttrE1 GLU 62 H 0.08 -0.07 -0.51 -0.55 8.60 7.56 5ttrE1 GLU 62 HA 0.08 0.17 0.56 -0.75 4.29 4.35 5ttrE1 GLU 62 HB2 0.05 -0.09 0.04 -0.04 2.09 2.05 5ttrE1 GLU 62 HB3 0.06 0.03 -0.08 -0.04 1.99 1.96 5ttrE1 GLU 62 HG2 0.05 0.05 0.03 -0.04 2.34 2.42 5ttrE1 GLU 62 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 5ttrE1 GLU 63 H 0.14 0.10 -0.12 -0.55 8.60 8.17 5ttrE1 GLU 63 HA 0.16 0.15 0.63 -0.75 4.29 4.47 5ttrE1 GLU 63 HB2 0.11 -0.17 0.18 -0.04 2.09 2.18 5ttrE1 GLU 63 HB3 0.18 0.04 -0.05 -0.04 1.99 2.12 5ttrE1 GLU 63 HG2 0.07 0.06 0.05 -0.04 2.34 2.48 5ttrE1 GLU 63 HG3 0.07 -0.00 -0.04 -0.04 2.34 2.33 5ttrE1 PHE 64 H 0.32 0.54 -0.03 -0.55 8.34 8.62 5ttrE1 PHE 64 HA 0.25 0.04 0.49 -0.75 4.62 4.65 5ttrE1 PHE 64 HB2 0.14 -0.11 -0.04 -0.04 3.15 3.10 5ttrE1 PHE 64 HB3 0.11 0.03 0.06 -0.04 3.06 3.21 5ttrE1 PHE 64 HD2 0.03 0.02 -0.09 -0.04 7.28 7.20 5ttrE1 PHE 64 HE2 -0.17 -0.03 -0.13 -0.04 7.38 7.01 5ttrE1 PHE 64 HZ 0.02 -0.05 -0.15 -0.04 7.32 7.10 5ttrE1 VAL 65 H 0.11 0.25 0.13 -0.55 8.24 8.18 5ttrE1 VAL 65 HA 0.01 0.27 0.91 -0.75 4.13 4.57 5ttrE1 VAL 65 HB -0.00 -0.07 0.14 -0.04 2.12 2.14 5ttrE1 VAL 65 HG13 0.07 0.01 -0.13 -0.04 0.97 0.87 5ttrE1 VAL 65 HG23 0.02 0.05 -0.06 -0.04 0.95 0.92 5ttrE1 GLU 66 H -0.03 0.06 0.11 -0.55 8.60 8.20 5ttrE1 GLU 66 HA -0.05 0.29 0.41 -0.75 4.29 4.18 5ttrE1 GLU 66 HB2 -0.01 0.18 -0.06 -0.04 2.09 2.17 5ttrE1 GLU 66 HB3 -0.03 -0.08 0.14 -0.04 1.99 1.98 5ttrE1 GLU 66 HG2 -0.04 -0.05 -0.08 -0.04 2.34 2.13 5ttrE1 GLU 66 HG3 -0.08 0.01 -0.49 -0.04 2.34 1.74 5ttrE1 GLY 67 H -0.13 0.30 0.35 -0.55 8.43 8.40 5ttrE1 GLY 67 HA2 -0.25 0.02 0.32 -0.51 4.01 3.59 5ttrE1 GLY 67 HA3 -0.48 0.18 0.44 -0.51 4.01 3.64 5ttrE1 ILE 68 H -0.40 0.23 0.21 -0.55 8.25 7.75 5ttrE1 ILE 68 HA -0.23 0.12 0.89 -0.75 4.18 4.21 5ttrE1 ILE 68 HB -0.24 -0.11 0.18 -0.04 1.89 1.69 5ttrE1 ILE 68 HG12 -0.07 0.01 -0.04 -0.04 1.49 1.34 5ttrE1 ILE 68 HG13 -0.16 -0.06 0.01 -0.04 1.21 0.96 5ttrE1 ILE 68 HG23 0.17 0.00 -0.30 -0.04 0.93 0.76 5ttrE1 ILE 68 HD13 -0.17 0.01 -0.02 -0.04 0.88 0.66 5ttrE1 TYR 69 H -0.40 0.83 0.38 -0.55 8.29 8.55 5ttrE1 TYR 69 HA -0.03 0.26 0.93 -0.75 4.56 4.97 5ttrE1 TYR 69 HB2 -1.48 -0.02 0.03 -0.04 3.06 1.55 5ttrE1 TYR 69 HB3 -0.38 -0.01 -0.09 -0.04 2.98 2.46 5ttrE1 TYR 69 HD2 -0.45 0.05 -0.12 -0.04 7.15 6.59 5ttrE1 TYR 69 HE2 -1.00 0.09 -0.14 -0.04 6.85 5.75 5ttrE1 LYS 70 H -0.03 0.54 0.23 -0.55 8.42 8.61 5ttrE1 LYS 70 HA -0.16 0.20 0.90 -0.75 4.32 4.50 5ttrE1 LYS 70 HB2 -1.23 0.01 -0.08 -0.04 1.87 0.53 5ttrE1 LYS 70 HB3 -0.88 -0.07 0.12 -0.04 1.79 0.92 5ttrE1 LYS 70 HG2 -0.86 -0.03 -0.17 -0.04 1.46 0.37 5ttrE1 LYS 70 HG3 -0.46 0.04 -0.31 -0.04 1.46 0.69 5ttrE1 LYS 70 HD2 -0.39 -0.01 -0.13 -0.04 1.69 1.12 5ttrE1 LYS 70 HD3 -1.32 0.00 -0.11 -0.04 1.68 0.21 5ttrE1 LYS 70 HE2 -0.53 0.00 -0.10 -0.04 2.99 2.32 5ttrE1 LYS 70 HE3 -0.36 -0.01 -0.12 -0.04 2.99 2.46 5ttrE1 VAL 71 H 0.02 0.65 0.23 -0.55 8.24 8.59 5ttrE1 VAL 71 HA -0.10 0.18 0.84 -0.75 4.13 4.29 5ttrE1 VAL 71 HB 0.06 -0.01 0.17 -0.04 2.12 2.30 5ttrE1 VAL 71 HG13 -0.05 -0.01 -0.25 -0.04 0.97 0.61 5ttrE1 VAL 71 HG23 0.16 -0.00 -0.13 -0.04 0.95 0.93 5ttrE1 GLU 72 H -0.30 0.72 0.29 -0.55 8.60 8.77 5ttrE1 GLU 72 HA -0.16 0.23 1.15 -0.75 4.29 4.76 5ttrE1 GLU 72 HB2 -0.44 -0.04 -0.06 -0.04 2.09 1.51 5ttrE1 GLU 72 HB3 -0.34 -0.01 0.13 -0.04 1.99 1.73 5ttrE1 GLU 72 HG2 -0.16 0.08 -0.14 -0.04 2.34 2.08 5ttrE1 GLU 72 HG3 -0.41 -0.03 -0.08 -0.04 2.34 1.77 5ttrE1 ILE 73 H -0.08 0.88 0.35 -0.55 8.25 8.85 5ttrE1 ILE 73 HA -0.12 0.20 0.81 -0.75 4.18 4.32 5ttrE1 ILE 73 HB -0.15 -0.06 0.14 -0.04 1.89 1.78 5ttrE1 ILE 73 HG12 -0.12 0.03 -0.19 -0.04 1.49 1.17 5ttrE1 ILE 73 HG13 -0.11 -0.06 -0.52 -0.04 1.21 0.48 5ttrE1 ILE 73 HG23 -0.15 -0.01 -0.20 -0.04 0.93 0.53 5ttrE1 ILE 73 HD13 -0.10 0.00 -0.22 -0.04 0.88 0.52 5ttrE1 ASP 74 H -0.09 0.68 0.24 -0.55 8.40 8.68 5ttrE1 ASP 74 HA 0.04 0.15 0.83 -0.75 4.63 4.89 5ttrE1 ASP 74 HB2 0.03 0.08 0.16 -0.04 2.71 2.94 5ttrE1 ASP 74 HB3 -0.01 -0.08 0.31 -0.04 2.70 2.88 5ttrE1 THR 75 H 0.03 0.33 0.20 -0.55 8.28 8.30 5ttrE1 THR 75 HA -0.05 0.07 0.33 -0.75 4.39 3.98 5ttrE1 THR 75 HB 0.29 0.02 -0.06 -0.04 4.32 4.53 5ttrE1 THR 75 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.03 5ttrE1 LYS 76 H 0.11 0.29 -0.07 -0.55 8.42 8.21 5ttrE1 LYS 76 HA 0.22 0.10 0.34 -0.75 4.32 4.23 5ttrE1 LYS 76 HB2 0.09 0.26 0.25 -0.04 1.87 2.42 5ttrE1 LYS 76 HB3 0.08 -0.06 0.07 -0.04 1.79 1.83 5ttrE1 LYS 76 HG2 0.08 -0.04 0.01 -0.04 1.46 1.48 5ttrE1 LYS 76 HG3 0.07 0.12 -0.01 -0.04 1.46 1.60 5ttrE1 LYS 76 HD2 0.04 -0.04 0.05 -0.04 1.69 1.71 5ttrE1 LYS 76 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 5ttrE1 LYS 76 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 5ttrE1 LYS 76 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 5ttrE1 SER 77 H 0.05 0.08 -0.36 -0.55 8.46 7.69 5ttrE1 SER 77 HA 0.02 0.06 0.44 -0.75 4.49 4.26 5ttrE1 SER 77 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 5ttrE1 SER 77 HB3 0.01 0.05 0.04 -0.04 3.93 3.98 5ttrE1 TYR 78 H 0.02 0.27 -0.21 -0.55 8.29 7.82 5ttrE1 TYR 78 HA -0.23 0.08 0.41 -0.75 4.56 4.06 5ttrE1 TYR 78 HB2 -0.30 -0.00 0.10 -0.04 3.06 2.82 5ttrE1 TYR 78 HB3 -0.62 0.13 0.17 -0.04 2.98 2.61 5ttrE1 TYR 78 HD2 -1.23 0.03 -0.17 -0.04 7.15 5.74 5ttrE1 TYR 78 HE2 -0.62 0.03 -0.09 -0.04 6.85 6.13 5ttrE1 TRP 79 H -0.13 0.37 -0.10 -0.55 7.97 7.57 5ttrE1 TRP 79 HA -0.08 0.01 0.27 -0.75 4.62 4.07 5ttrE1 TRP 79 HB2 0.03 0.13 -0.05 -0.04 3.23 3.31 5ttrE1 TRP 79 HB3 0.03 -0.10 -0.12 -0.04 3.23 2.99 5ttrE1 TRP 79 HD1 0.08 0.06 -0.14 -0.04 7.22 7.18 5ttrE1 TRP 79 HE1 0.10 -0.04 -0.15 -0.04 10.20 10.08 5ttrE1 TRP 79 HE3 0.04 0.04 -0.05 -0.04 7.59 7.58 5ttrE1 TRP 79 HZ2 0.10 -0.13 -0.38 -0.04 7.44 7.00 5ttrE1 TRP 79 HZ3 0.13 -0.02 -0.03 -0.04 7.13 7.17 5ttrE1 TRP 79 HH2 0.15 -0.04 -0.13 -0.04 7.19 7.13 5ttrE1 LYS 80 H 0.12 0.54 -0.02 -0.55 8.42 8.50 5ttrE1 LYS 80 HA 0.09 0.20 0.41 -0.75 4.32 4.27 5ttrE1 LYS 80 HB2 0.04 0.08 0.17 -0.04 1.87 2.13 5ttrE1 LYS 80 HB3 0.03 -0.06 -0.02 -0.04 1.79 1.70 5ttrE1 LYS 80 HG2 0.08 0.07 0.09 -0.04 1.46 1.66 5ttrE1 LYS 80 HG3 0.10 0.07 0.14 -0.04 1.46 1.73 5ttrE1 LYS 80 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 5ttrE1 LYS 80 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 5ttrE1 LYS 80 HE2 0.05 0.02 0.02 -0.04 2.99 3.05 5ttrE1 LYS 80 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 5ttrE1 ALA 81 H -0.07 0.52 -0.24 -0.55 8.40 8.06 5ttrE1 ALA 81 HA -0.03 0.03 0.49 -0.75 4.34 4.07 5ttrE1 ALA 81 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 5ttrE1 LEU 82 H -0.04 0.50 -0.45 -0.55 8.37 7.84 5ttrE1 LEU 82 HA -0.05 0.23 1.06 -0.75 4.35 4.84 5ttrE1 LEU 82 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 5ttrE1 LEU 82 HB3 -0.01 -0.05 0.21 -0.04 1.64 1.75 5ttrE1 LEU 82 HG -0.15 -0.08 0.01 -0.04 1.64 1.38 5ttrE1 LEU 82 HD13 -0.22 -0.05 -0.31 -0.04 0.93 0.31 5ttrE1 LEU 82 HD23 -0.52 0.03 0.04 -0.04 0.89 0.39 5ttrE1 GLY 83 H 0.03 0.49 -0.14 -0.55 8.43 8.26 5ttrE1 GLY 83 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 5ttrE1 GLY 83 HA3 0.04 0.16 0.75 -0.51 4.01 4.45 5ttrE1 ILE 84 H 0.13 0.27 -0.23 -0.55 8.25 7.87 5ttrE1 ILE 84 HA 0.09 0.08 0.54 -0.75 4.18 4.13 5ttrE1 ILE 84 HB 0.37 -0.03 -0.08 -0.04 1.89 2.12 5ttrE1 ILE 84 HG12 0.18 0.07 -0.15 -0.04 1.49 1.55 5ttrE1 ILE 84 HG13 0.45 -0.06 -0.03 -0.04 1.21 1.53 5ttrE1 ILE 84 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 5ttrE1 ILE 84 HD13 0.08 -0.00 -0.06 -0.04 0.88 0.86 5ttrE1 SER 85 H 0.08 0.18 0.10 -0.55 8.46 8.27 5ttrE1 SER 85 HA 0.08 0.15 0.71 -0.75 4.49 4.68 5ttrE1 SER 85 HB2 0.06 -0.05 0.15 -0.04 3.95 4.08 5ttrE1 SER 85 HB3 0.06 0.03 0.06 -0.04 3.93 4.04 5ttrE1 PRO 86 HA -0.29 0.06 0.58 -0.51 4.44 4.27 5ttrE1 PRO 86 HB2 0.08 0.03 0.00 -0.04 2.28 2.35 5ttrE1 PRO 86 HB3 0.03 -0.06 0.01 -0.04 2.02 1.95 5ttrE1 PRO 86 HG2 0.10 0.08 -0.09 -0.04 2.03 2.07 5ttrE1 PRO 86 HG3 0.31 -0.01 0.08 -0.04 2.03 2.37 5ttrE1 PRO 86 HD2 0.08 0.07 0.20 -0.04 3.68 3.98 5ttrE1 PRO 86 HD3 0.18 0.42 0.17 -0.04 3.65 4.38 5ttrE1 PHE 87 H -0.50 0.58 0.27 -0.55 8.34 8.14 5ttrE1 PHE 87 HA -0.37 0.12 0.61 -0.75 4.62 4.24 5ttrE1 PHE 87 HB2 -1.38 -0.01 0.11 -0.04 3.15 1.82 5ttrE1 PHE 87 HB3 -0.87 -0.01 0.28 -0.04 3.06 2.42 5ttrE1 PHE 87 HD2 -0.82 -0.00 0.01 -0.04 7.28 6.42 5ttrE1 PHE 87 HE2 -0.07 -0.01 0.00 -0.04 7.38 7.25 5ttrE1 PHE 87 HZ -0.04 -0.02 0.00 -0.04 7.32 7.22 5ttrE1 HIS 88 H -0.14 0.11 0.09 -0.55 8.41 7.93 5ttrE1 HIS 88 HA -0.33 0.08 0.54 -0.75 4.63 4.17 5ttrE1 HIS 88 HB2 -0.00 -0.05 -0.05 -0.04 3.26 3.12 5ttrE1 HIS 88 HB3 -0.10 0.09 0.07 -0.04 3.20 3.22 5ttrE1 HIS 88 HD2 0.17 0.02 0.01 -0.04 6.97 7.13 5ttrE1 HIS 88 HE1 0.19 -0.01 -0.50 -0.04 7.75 7.38 5ttrE1 GLU 89 H -0.13 0.16 0.21 -0.55 8.60 8.29 5ttrE1 GLU 89 HA 0.03 0.09 0.43 -0.75 4.29 4.08 5ttrE1 GLU 89 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 5ttrE1 GLU 89 HB3 0.12 -0.00 0.08 -0.04 1.99 2.15 5ttrE1 GLU 89 HG2 -0.10 0.01 0.14 -0.04 2.34 2.34 5ttrE1 GLU 89 HG3 -0.00 0.00 0.05 -0.04 2.34 2.36 5ttrE1 HIS 90 H -0.35 0.25 -0.00 -0.55 8.41 7.77 5ttrE1 HIS 90 HA -0.03 -0.16 0.43 -0.75 4.63 4.11 5ttrE1 HIS 90 HB2 -0.06 0.18 0.22 -0.04 3.26 3.56 5ttrE1 HIS 90 HB3 -0.01 0.23 0.09 -0.04 3.20 3.46 5ttrE1 HIS 90 HD2 -0.01 -0.01 -0.27 -0.04 6.97 6.64 5ttrE1 HIS 90 HE1 -0.04 -0.01 -0.20 -0.04 7.75 7.46 5ttrE1 ALA 91 H 0.01 0.55 0.35 -0.55 8.40 8.76 5ttrE1 ALA 91 HA -0.54 0.16 0.83 -0.75 4.34 4.04 5ttrE1 ALA 91 HB3 -0.56 0.01 0.02 -0.04 1.41 0.84 5ttrE1 GLU 92 H -0.02 0.26 0.18 -0.55 8.60 8.48 5ttrE1 GLU 92 HA -0.05 0.30 1.02 -0.75 4.29 4.81 5ttrE1 GLU 92 HB2 -0.04 0.02 -0.03 -0.04 2.09 2.01 5ttrE1 GLU 92 HB3 0.12 -0.04 -0.02 -0.04 1.99 2.00 5ttrE1 GLU 92 HG2 -0.03 -0.00 -0.32 -0.04 2.34 1.95 5ttrE1 GLU 92 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 5ttrE1 VAL 93 H -0.02 0.56 0.20 -0.55 8.24 8.43 5ttrE1 VAL 93 HA 0.08 0.17 0.83 -0.75 4.13 4.46 5ttrE1 VAL 93 HB 0.06 -0.06 0.10 -0.04 2.12 2.18 5ttrE1 VAL 93 HG13 0.06 0.01 -0.14 -0.04 0.97 0.85 5ttrE1 VAL 93 HG23 0.03 0.00 -0.28 -0.04 0.95 0.66 5ttrE1 VAL 94 H 0.11 0.19 0.07 -0.55 8.24 8.06 5ttrE1 VAL 94 HA 0.08 0.41 1.15 -0.75 4.13 5.02 5ttrE1 VAL 94 HB 0.02 -0.04 0.01 -0.04 2.12 2.07 5ttrE1 VAL 94 HG13 0.09 -0.01 0.07 -0.04 0.97 1.08 5ttrE1 VAL 94 HG23 0.19 0.00 -0.14 -0.04 0.95 0.96 5ttrE1 PHE 95 H -0.14 0.68 0.34 -0.55 8.34 8.67 5ttrE1 PHE 95 HA 0.03 0.10 0.65 -0.75 4.62 4.64 5ttrE1 PHE 95 HB2 -0.04 0.03 0.07 -0.04 3.15 3.17 5ttrE1 PHE 95 HB3 -0.00 0.02 -0.25 -0.04 3.06 2.78 5ttrE1 PHE 95 HD2 -0.14 0.07 -0.30 -0.04 7.28 6.87 5ttrE1 PHE 95 HE2 -0.22 -0.02 -0.17 -0.04 7.38 6.93 5ttrE1 PHE 95 HZ -0.04 -0.00 -0.16 -0.04 7.32 7.08 5ttrE1 THR 96 H 0.12 0.15 0.19 -0.55 8.28 8.19 5ttrE1 THR 96 HA -0.11 0.15 1.02 -0.75 4.39 4.69 5ttrE1 THR 96 HB 0.04 -0.05 0.12 -0.04 4.32 4.40 5ttrE1 THR 96 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 5ttrE1 ALA 97 H -0.06 0.81 0.42 -0.55 8.40 9.04 5ttrE1 ALA 97 HA 0.14 0.12 1.00 -0.75 4.34 4.84 5ttrE1 ALA 97 HB3 0.07 0.03 -0.12 -0.04 1.41 1.35 5ttrE1 ASN 98 H 0.49 0.17 0.12 -0.55 8.53 8.77 5ttrE1 ASN 98 HA 0.20 0.29 0.35 -0.75 4.76 4.85 5ttrE1 ASN 98 HB2 0.00 0.16 -0.50 -0.04 2.88 2.50 5ttrE1 ASN 98 HB3 0.06 -0.01 0.04 -0.04 2.79 2.83 5ttrE1 ASN 98 HD21 0.68 0.07 -0.11 -0.04 7.03 7.63 5ttrE1 ASN 98 HD22 0.10 -0.24 -0.38 -0.04 7.74 7.18 5ttrE1 ASP 99 H 0.11 0.02 -0.56 -0.55 8.40 7.42 5ttrE1 ASP 99 HA 0.02 0.07 0.34 -0.75 4.63 4.31 5ttrE1 ASP 99 HB2 0.10 -0.01 -0.02 -0.04 2.71 2.74 5ttrE1 ASP 99 HB3 0.06 -0.07 0.07 -0.04 2.70 2.73 5ttrE1 SER 100 H 0.07 0.05 -0.10 -0.55 8.46 7.94 5ttrE1 SER 100 HA 0.03 0.09 0.46 -0.75 4.49 4.32 5ttrE1 SER 100 HB2 0.07 -0.06 -0.01 -0.04 3.95 3.91 5ttrE1 SER 100 HB3 0.05 0.05 -0.06 -0.04 3.93 3.92 5ttrE1 GLY 101 H 0.06 0.22 -0.79 -0.55 8.43 7.38 5ttrE1 GLY 101 HA2 0.04 0.03 0.23 -0.51 4.01 3.80 5ttrE1 GLY 101 HA3 0.03 0.18 0.79 -0.51 4.01 4.51 5ttrE1 PRO 102 HA 0.09 0.04 0.50 -0.51 4.44 4.55 5ttrE1 PRO 102 HB2 0.03 0.06 -0.08 -0.04 2.28 2.24 5ttrE1 PRO 102 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 5ttrE1 PRO 102 HG2 0.02 0.02 0.16 -0.04 2.03 2.19 5ttrE1 PRO 102 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 5ttrE1 PRO 102 HD2 0.03 0.11 0.25 -0.04 3.68 4.03 5ttrE1 PRO 102 HD3 0.04 0.14 0.18 -0.04 3.65 3.96 5ttrE1 ARG 103 H 0.06 0.15 0.29 -0.55 8.46 8.40 5ttrE1 ARG 103 HA -0.09 0.29 1.02 -0.75 4.34 4.81 5ttrE1 ARG 103 HB2 -0.32 -0.17 -0.01 -0.04 1.90 1.36 5ttrE1 ARG 103 HB3 -0.29 0.06 0.18 -0.04 1.80 1.71 5ttrE1 ARG 103 HG2 -0.04 -0.10 -0.17 -0.04 1.67 1.32 5ttrE1 ARG 103 HG3 -0.03 0.15 -0.21 -0.04 1.67 1.53 5ttrE1 ARG 103 HD2 0.04 -0.01 -0.39 -0.04 3.22 2.82 5ttrE1 ARG 103 HD3 0.05 0.06 -0.73 -0.04 3.22 2.55 5ttrE1 ARG 104 H -0.21 0.60 0.26 -0.55 8.46 8.55 5ttrE1 ARG 104 HA -0.17 0.23 1.05 -0.75 4.34 4.70 5ttrE1 ARG 104 HB2 -0.10 -0.14 -0.02 -0.04 1.90 1.60 5ttrE1 ARG 104 HB3 -0.09 0.15 0.00 -0.04 1.80 1.81 5ttrE1 ARG 104 HG2 -0.06 0.02 -0.03 -0.04 1.67 1.57 5ttrE1 ARG 104 HG3 -0.06 -0.04 -0.27 -0.04 1.67 1.26 5ttrE1 ARG 104 HD2 -0.04 0.19 -0.24 -0.04 3.22 3.09 5ttrE1 ARG 104 HD3 -0.03 -0.06 -0.13 -0.04 3.22 2.96 5ttrE1 TYR 105 H -0.10 0.56 0.29 -0.55 8.29 8.49 5ttrE1 TYR 105 HA -0.05 0.17 0.99 -0.75 4.56 4.92 5ttrE1 TYR 105 HB2 -0.10 -0.03 0.10 -0.04 3.06 2.99 5ttrE1 TYR 105 HB3 -0.20 -0.04 -0.10 -0.04 2.98 2.60 5ttrE1 TYR 105 HD2 0.14 0.04 -0.08 -0.04 7.15 7.21 5ttrE1 TYR 105 HE2 0.28 -0.00 -0.04 -0.04 6.85 7.06 5ttrE1 THR 106 H 0.01 0.40 0.30 -0.55 8.28 8.44 5ttrE1 THR 106 HA -0.04 0.29 0.97 -0.75 4.39 4.85 5ttrE1 THR 106 HB -0.03 -0.06 0.15 -0.04 4.32 4.33 5ttrE1 THR 106 HG23 -0.04 -0.02 -0.23 -0.04 1.22 0.90 5ttrE1 ILE 107 H -0.07 0.64 0.39 -0.55 8.25 8.66 5ttrE1 ILE 107 HA -0.09 0.23 1.04 -0.75 4.18 4.61 5ttrE1 ILE 107 HB -0.08 -0.07 0.14 -0.04 1.89 1.84 5ttrE1 ILE 107 HG12 -0.20 -0.04 -0.31 -0.04 1.49 0.90 5ttrE1 ILE 107 HG13 -0.16 -0.02 -0.09 -0.04 1.21 0.89 5ttrE1 ILE 107 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.73 5ttrE1 ILE 107 HD13 -0.51 -0.00 -0.10 -0.04 0.88 0.23 5ttrE1 ALA 108 H -0.04 0.47 0.34 -0.55 8.40 8.62 5ttrE1 ALA 108 HA -0.04 0.29 1.18 -0.75 4.34 5.02 5ttrE1 ALA 108 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 5ttrE1 ALA 109 H -0.04 0.53 0.43 -0.55 8.40 8.77 5ttrE1 ALA 109 HA 0.03 0.40 1.21 -0.75 4.34 5.24 5ttrE1 ALA 109 HB3 -0.03 -0.03 0.02 -0.04 1.41 1.33 5ttrE1 LEU 110 H 0.08 0.46 0.33 -0.55 8.37 8.70 5ttrE1 LEU 110 HA 0.03 0.09 0.87 -0.75 4.35 4.59 5ttrE1 LEU 110 HB2 0.05 0.02 0.10 -0.04 1.64 1.77 5ttrE1 LEU 110 HB3 0.09 -0.06 -0.09 -0.04 1.64 1.54 5ttrE1 LEU 110 HG 0.04 0.02 -0.09 -0.04 1.64 1.56 5ttrE1 LEU 110 HD13 0.05 0.00 -0.16 -0.04 0.93 0.79 5ttrE1 LEU 110 HD23 0.06 0.01 -0.17 -0.04 0.89 0.74 5ttrE1 LEU 111 H 0.11 0.75 0.33 -0.55 8.37 9.02 5ttrE1 LEU 111 HA 0.27 0.18 0.93 -0.75 4.35 4.98 5ttrE1 LEU 111 HB2 0.08 0.26 0.21 -0.04 1.64 2.14 5ttrE1 LEU 111 HB3 0.67 -0.03 -0.05 -0.04 1.64 2.19 5ttrE1 LEU 111 HG 0.30 0.03 -0.05 -0.04 1.64 1.88 5ttrE1 LEU 111 HD13 0.02 0.01 -0.27 -0.04 0.93 0.64 5ttrE1 LEU 111 HD23 -0.35 -0.01 -0.13 -0.04 0.89 0.36 5ttrE1 SER 112 H 0.25 0.59 0.39 -0.55 8.46 9.13 5ttrE1 SER 112 HA -0.17 0.05 0.70 -0.75 4.49 4.31 5ttrE1 SER 112 HB2 0.06 0.10 -0.04 -0.04 3.95 4.02 5ttrE1 SER 112 HB3 -0.04 -0.11 0.02 -0.04 3.93 3.77 5ttrE1 PRO 113 HA -1.25 0.05 0.44 -0.51 4.44 3.17 5ttrE1 PRO 113 HB2 0.15 0.04 0.06 -0.04 2.28 2.49 5ttrE1 PRO 113 HB3 -0.28 0.11 0.03 -0.04 2.02 1.83 5ttrE1 PRO 113 HG2 -0.18 0.08 0.08 -0.04 2.03 1.98 5ttrE1 PRO 113 HG3 -0.49 0.08 0.07 -0.04 2.03 1.65 5ttrE1 PRO 113 HD2 -0.27 0.12 0.22 -0.04 3.68 3.71 5ttrE1 PRO 113 HD3 -0.89 0.12 0.19 -0.04 3.65 3.03 5ttrE1 TYR 114 H 0.09 0.08 -0.22 -0.55 8.29 7.69 5ttrE1 TYR 114 HA 0.00 0.13 1.12 -0.75 4.56 5.06 5ttrE1 TYR 114 HB2 -0.12 -0.00 0.03 -0.04 3.06 2.92 5ttrE1 TYR 114 HB3 -0.20 0.02 0.21 -0.04 2.98 2.96 5ttrE1 TYR 114 HD2 -0.31 -0.07 -0.03 -0.04 7.15 6.69 5ttrE1 TYR 114 HE2 -0.05 0.05 -0.03 -0.04 6.85 6.78 5ttrE1 SER 115 H 0.12 0.37 -0.11 -0.55 8.46 8.29 5ttrE1 SER 115 HA 0.21 0.15 0.67 -0.75 4.49 4.76 5ttrE1 SER 115 HB2 0.07 -0.02 -0.38 -0.04 3.95 3.58 5ttrE1 SER 115 HB3 0.07 -0.04 -0.16 -0.04 3.93 3.76 5ttrE1 TYR 116 H -0.03 0.32 0.22 -0.55 8.29 8.24 5ttrE1 TYR 116 HA 0.03 0.36 0.89 -0.75 4.56 5.08 5ttrE1 TYR 116 HB2 -0.02 0.02 0.04 -0.04 3.06 3.05 5ttrE1 TYR 116 HB3 -0.10 -0.04 -0.45 -0.04 2.98 2.35 5ttrE1 TYR 116 HD2 -0.46 0.03 -0.29 -0.04 7.15 6.39 5ttrE1 TYR 116 HE2 -0.17 0.03 -0.01 -0.04 6.85 6.66 5ttrE1 SER 117 H 0.14 0.35 0.38 -0.55 8.46 8.78 5ttrE1 SER 117 HA -0.05 0.16 0.92 -0.75 4.49 4.76 5ttrE1 SER 117 HB2 0.03 -0.01 -0.01 -0.04 3.95 3.92 5ttrE1 SER 117 HB3 -0.01 0.06 0.06 -0.04 3.93 4.01 5ttrE1 THR 118 H 0.03 0.25 0.26 -0.55 8.28 8.28 5ttrE1 THR 118 HA 0.05 0.43 1.30 -0.75 4.39 5.43 5ttrE1 THR 118 HB 0.03 -0.03 -0.12 -0.04 4.32 4.16 5ttrE1 THR 118 HG23 -0.00 -0.04 0.08 -0.04 1.22 1.21 5ttrE1 THR 119 H -0.01 0.42 0.36 -0.55 8.28 8.51 5ttrE1 THR 119 HA -0.00 0.21 0.98 -0.75 4.39 4.82 5ttrE1 THR 119 HB -0.01 -0.02 -0.16 -0.04 4.32 4.08 5ttrE1 THR 119 HG23 -0.00 0.06 -0.05 -0.04 1.22 1.19 5ttrE1 ALA 120 H -0.01 0.22 0.20 -0.55 8.40 8.26 5ttrE1 ALA 120 HA -0.06 0.33 0.95 -0.75 4.34 4.81 5ttrE1 ALA 120 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 5ttrE1 VAL 121 H -0.01 0.54 0.27 -0.55 8.24 8.49 5ttrE1 VAL 121 HA -0.00 0.19 0.98 -0.75 4.13 4.54 5ttrE1 VAL 121 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 5ttrE1 VAL 121 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 5ttrE1 VAL 121 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.82 5ttrE1 VAL 122 H 0.01 0.19 0.12 -0.55 8.24 8.00 5ttrE1 VAL 122 HA -0.09 0.30 1.01 -0.75 4.13 4.60 5ttrE1 VAL 122 HB 0.04 -0.02 0.07 -0.04 2.12 2.17 5ttrE1 VAL 122 HG13 -0.11 0.01 -0.07 -0.04 0.97 0.76 5ttrE1 VAL 122 HG23 0.22 -0.02 -0.16 -0.04 0.95 0.95 5ttrE1 THR 123 H -0.18 0.49 0.33 -0.55 8.28 8.37 5ttrE1 THR 123 HA -0.05 0.15 0.82 -0.75 4.39 4.56 5ttrE1 THR 123 HB -0.05 -0.10 0.00 -0.04 4.32 4.14 5ttrE1 THR 123 HG23 -0.03 -0.01 -0.26 -0.04 1.22 0.88 5ttrE1 ASN 124 H -0.04 0.12 0.16 -0.55 8.53 8.23 5ttrE1 ASN 124 HA -0.04 0.23 0.84 -0.75 4.76 5.04 5ttrE1 ASN 124 HB2 -0.02 0.05 0.04 -0.04 2.88 2.92 5ttrE1 ASN 124 HB3 -0.02 -0.02 0.13 -0.04 2.79 2.84 5ttrE1 ASN 124 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.93 5ttrE1 ASN 124 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.63 5ttrE1 PRO 125 HA -0.01 0.06 -0.10 -0.51 4.44 3.88 5ttrE1 PRO 125 HB2 -0.01 0.07 0.07 -0.04 2.28 2.37 5ttrE1 PRO 125 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 5ttrE1 PRO 125 HG2 -0.02 0.08 0.04 -0.04 2.03 2.09 5ttrE1 PRO 125 HG3 -0.02 -0.01 0.11 -0.04 2.03 2.07 5ttrE1 PRO 125 HD2 -0.03 0.21 -0.03 -0.04 3.68 3.79 5ttrE1 PRO 125 HD3 -0.03 -0.01 -0.12 -0.04 3.65 3.44