============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 3 0.840 12.377 27.743 9.116 -99.200 -91.000 PHE 7 1.000 11.730 20.437 7.285 -99.200 -91.000 TYR 15 0.840 5.140 23.100 2.468 -99.200 -91.000 HIS 34 0.900 6.365 31.721 -9.414 -99.200 -91.000 PHE 36 1.000 11.504 33.055 -4.826 -99.200 -91.000 HIS 50 0.900 14.505 46.704 -8.865 -99.200 -91.000 PHE 65 1.000 -0.014 37.631 1.657 -99.200 -91.000 PHE 69 1.000 -3.329 27.854 4.294 -99.200 -91.000 HIS 88 0.900 12.899 10.041 20.861 -99.200 -91.000 HIS 94 0.900 5.398 21.761 19.494 -99.200 -91.000 HIS 98 0.900 14.156 17.207 22.092 -99.200 -91.000 HIS 101 0.900 14.539 22.389 28.845 -99.200 -91.000 PHE 104 1.000 22.664 13.465 22.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hcuC1 GLN 54 HA -0.00 0.03 0.13 -0.75 4.36 3.75 3hcuC1 GLN 54 HB2 0.00 0.05 0.03 -0.04 2.15 2.20 3hcuC1 GLN 54 HB3 0.00 -0.13 -0.04 -0.04 2.02 1.81 3hcuC1 GLN 54 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.34 3hcuC1 GLN 54 HG3 -0.02 -0.08 0.10 -0.04 2.39 2.36 3hcuC1 GLN 54 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 3hcuC1 GLN 54 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 3hcuC1 GLY 55 H -0.00 0.21 -0.03 -0.55 8.43 8.06 3hcuC1 GLY 55 HA2 -0.18 0.02 0.82 -0.51 4.01 4.16 3hcuC1 GLY 55 HA3 -0.06 0.10 0.36 -0.51 4.01 3.90 3hcuC1 TYR 56 H 0.11 0.16 0.14 -0.55 8.29 8.15 3hcuC1 TYR 56 HA 0.05 0.20 0.86 -0.75 4.56 4.91 3hcuC1 TYR 56 HB2 0.19 -0.10 0.16 -0.04 3.06 3.27 3hcuC1 TYR 56 HB3 0.11 0.08 -0.04 -0.04 2.98 3.08 3hcuC1 TYR 56 HD2 0.07 -0.01 -0.17 -0.04 7.15 7.00 3hcuC1 TYR 56 HE2 0.03 0.04 -0.16 -0.04 6.85 6.72 3hcuC1 ASP 57 H 0.13 0.21 0.01 -0.55 8.40 8.21 3hcuC1 ASP 57 HA 0.12 0.21 1.04 -0.75 4.63 5.25 3hcuC1 ASP 57 HB2 0.06 0.01 -0.06 -0.04 2.71 2.68 3hcuC1 ASP 57 HB3 0.05 0.00 0.17 -0.04 2.70 2.88 3hcuC1 VAL 58 H 0.08 0.40 -0.07 -0.55 8.24 8.10 3hcuC1 VAL 58 HA -0.03 0.07 0.51 -0.75 4.13 3.93 3hcuC1 VAL 58 HB -0.17 0.09 -0.15 -0.04 2.12 1.85 3hcuC1 VAL 58 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 3hcuC1 VAL 58 HG23 -0.22 -0.04 -0.21 -0.04 0.95 0.44 3hcuC1 GLU 59 H -0.03 0.13 0.07 -0.55 8.60 8.23 3hcuC1 GLU 59 HA 0.18 0.06 0.49 -0.75 4.29 4.28 3hcuC1 GLU 59 HB2 0.06 0.13 0.08 -0.04 2.09 2.32 3hcuC1 GLU 59 HB3 0.05 -0.03 0.12 -0.04 1.99 2.09 3hcuC1 GLU 59 HG2 -0.03 -0.06 0.11 -0.04 2.34 2.32 3hcuC1 GLU 59 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.29 3hcuC1 PHE 60 H 0.42 0.14 0.20 -0.55 8.34 8.54 3hcuC1 PHE 60 HA -0.02 0.23 0.97 -0.75 4.62 5.05 3hcuC1 PHE 60 HB2 0.01 -0.08 -0.11 -0.04 3.15 2.93 3hcuC1 PHE 60 HB3 -0.01 -0.01 0.14 -0.04 3.06 3.14 3hcuC1 PHE 60 HD2 -0.02 -0.08 -0.04 -0.04 7.28 7.10 3hcuC1 PHE 60 HE2 -0.04 0.01 -0.00 -0.04 7.38 7.31 3hcuC1 PHE 60 HZ -0.01 -0.10 -0.04 -0.04 7.32 7.13 3hcuC1 ASP 61 H 0.14 0.41 0.13 -0.55 8.40 8.53 3hcuC1 ASP 61 HA 0.07 -0.08 0.38 -0.75 4.63 4.24 3hcuC1 ASP 61 HB2 0.03 0.08 -0.22 -0.04 2.71 2.57 3hcuC1 ASP 61 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.61 3hcuC1 PRO 62 HA 0.05 0.15 0.31 -0.51 4.44 4.43 3hcuC1 PRO 62 HB2 0.04 -0.09 0.03 -0.04 2.28 2.23 3hcuC1 PRO 62 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 3hcuC1 PRO 62 HG2 0.03 0.03 0.11 -0.04 2.03 2.16 3hcuC1 PRO 62 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 3hcuC1 PRO 62 HD2 0.05 0.03 0.32 -0.04 3.68 4.04 3hcuC1 PRO 62 HD3 0.04 0.17 0.33 -0.04 3.65 4.14 3hcuC1 PRO 63 HA 0.10 0.22 0.33 -0.51 4.44 4.58 3hcuC1 PRO 63 HB2 0.02 0.07 0.00 -0.04 2.28 2.33 3hcuC1 PRO 63 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 3hcuC1 PRO 63 HG2 0.01 -0.02 -0.08 -0.04 2.03 1.90 3hcuC1 PRO 63 HG3 0.02 0.06 0.02 -0.04 2.03 2.09 3hcuC1 PRO 63 HD2 0.03 0.06 0.16 -0.04 3.68 3.89 3hcuC1 PRO 63 HD3 0.03 0.17 0.15 -0.04 3.65 3.96 3hcuC1 LEU 64 H 0.00 -0.02 -0.54 -0.55 8.37 7.26 3hcuC1 LEU 64 HA -0.17 -0.04 0.30 -0.75 4.35 3.69 3hcuC1 LEU 64 HB2 -0.83 -0.02 -0.05 -0.04 1.64 0.70 3hcuC1 LEU 64 HB3 -0.18 0.42 0.79 -0.04 1.64 2.62 3hcuC1 LEU 64 HG -0.15 0.03 -0.31 -0.04 1.64 1.17 3hcuC1 LEU 64 HD13 -0.76 -0.02 -0.04 -0.04 0.93 0.07 3hcuC1 LEU 64 HD23 -0.27 -0.00 -0.06 -0.04 0.89 0.51 3hcuC1 GLU 65 H 0.04 0.10 0.08 -0.55 8.60 8.27 3hcuC1 GLU 65 HA -0.03 0.06 0.35 -0.75 4.29 3.92 3hcuC1 GLU 65 HB2 0.05 0.02 0.13 -0.04 2.09 2.24 3hcuC1 GLU 65 HB3 -0.10 -0.02 0.04 -0.04 1.99 1.86 3hcuC1 GLU 65 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 3hcuC1 GLU 65 HG3 0.04 -0.02 0.07 -0.04 2.34 2.39 3hcuC1 SER 66 H -0.07 0.15 0.16 -0.55 8.46 8.16 3hcuC1 SER 66 HA -0.07 0.12 0.35 -0.75 4.49 4.14 3hcuC1 SER 66 HB2 -0.05 0.05 0.14 -0.04 3.95 4.05 3hcuC1 SER 66 HB3 -0.08 -0.02 0.09 -0.04 3.93 3.88 3hcuC1 LYS 67 H -0.30 0.03 -0.78 -0.55 8.42 6.81 3hcuC1 LYS 67 HA -0.24 0.18 0.61 -0.75 4.32 4.12 3hcuC1 LYS 67 HB2 -0.32 -0.02 0.01 -0.04 1.87 1.50 3hcuC1 LYS 67 HB3 -0.86 -0.01 -0.02 -0.04 1.79 0.85 3hcuC1 LYS 67 HG2 -0.45 -0.01 -0.03 -0.04 1.46 0.93 3hcuC1 LYS 67 HG3 -0.25 0.03 0.11 -0.04 1.46 1.31 3hcuC1 LYS 67 HD2 -0.15 0.00 -0.01 -0.04 1.69 1.50 3hcuC1 LYS 67 HD3 -0.20 0.00 -0.01 -0.04 1.68 1.43 3hcuC1 LYS 67 HE2 -0.39 -0.01 -0.05 -0.04 2.99 2.50 3hcuC1 LYS 67 HE3 -0.20 -0.01 -0.07 -0.04 2.99 2.67 3hcuC1 TYR 68 H -0.17 0.46 -0.15 -0.55 8.29 7.88 3hcuC1 TYR 68 HA -0.04 0.21 0.85 -0.75 4.56 4.83 3hcuC1 TYR 68 HB2 -0.15 0.09 -0.03 -0.04 3.06 2.94 3hcuC1 TYR 68 HB3 -0.05 -0.09 0.13 -0.04 2.98 2.93 3hcuC1 TYR 68 HD2 -0.06 0.03 -0.06 -0.04 7.15 7.02 3hcuC1 TYR 68 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.74 3hcuC1 GLU 69 H -0.05 0.21 -0.30 -0.55 8.60 7.92 3hcuC1 GLU 69 HA 0.02 0.07 0.36 -0.75 4.29 3.99 3hcuC1 GLU 69 HB2 -0.02 0.04 -0.12 -0.04 2.09 1.95 3hcuC1 GLU 69 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.96 3hcuC1 GLU 69 HG2 -0.00 0.01 -0.51 -0.04 2.34 1.79 3hcuC1 GLU 69 HG3 0.02 -0.03 -0.45 -0.04 2.34 1.84 3hcuC1 CYS 70 H 0.03 0.85 0.11 -0.55 8.50 8.94 3hcuC1 CYS 70 HA -0.03 0.20 0.51 -0.75 4.58 4.50 3hcuC1 CYS 70 HB2 0.04 0.12 0.04 -0.04 2.97 3.14 3hcuC1 CYS 70 HB3 0.05 -0.15 0.22 -0.04 2.97 3.05 3hcuC1 PRO 71 HA 0.04 0.11 0.36 -0.51 4.44 4.43 3hcuC1 PRO 71 HB2 0.37 -0.03 -0.01 -0.04 2.28 2.58 3hcuC1 PRO 71 HB3 0.07 0.06 0.12 -0.04 2.02 2.23 3hcuC1 PRO 71 HG2 -0.57 -0.00 0.12 -0.04 2.03 1.53 3hcuC1 PRO 71 HG3 -0.17 0.09 0.10 -0.04 2.03 2.01 3hcuC1 PRO 71 HD2 -0.61 0.04 0.35 -0.04 3.68 3.42 3hcuC1 PRO 71 HD3 -0.26 0.35 0.42 -0.04 3.65 4.12 3hcuC1 ILE 72 H 0.18 -0.14 -0.72 -0.55 8.25 7.01 3hcuC1 ILE 72 HA 0.10 0.34 1.03 -0.75 4.18 4.89 3hcuC1 ILE 72 HB 0.13 -0.17 -0.02 -0.04 1.89 1.80 3hcuC1 ILE 72 HG12 0.08 0.16 -0.12 -0.04 1.49 1.57 3hcuC1 ILE 72 HG13 0.29 -0.10 -0.29 -0.04 1.21 1.06 3hcuC1 ILE 72 HG23 0.03 0.04 -0.02 -0.04 0.93 0.93 3hcuC1 ILE 72 HD13 -0.14 -0.03 -0.24 -0.04 0.88 0.42 3hcuC1 CYS 73 H 0.07 0.07 0.10 -0.55 8.50 8.20 3hcuC1 CYS 73 HA 0.04 0.30 0.89 -0.75 4.58 5.05 3hcuC1 CYS 73 HB2 0.04 -0.16 0.06 -0.04 2.97 2.87 3hcuC1 CYS 73 HB3 0.03 0.18 0.17 -0.04 2.97 3.31 3hcuC1 LEU 74 H 0.05 0.29 0.07 -0.55 8.37 8.23 3hcuC1 LEU 74 HA 0.03 0.04 0.24 -0.75 4.35 3.90 3hcuC1 LEU 74 HB2 0.03 0.11 -0.27 -0.04 1.64 1.47 3hcuC1 LEU 74 HB3 0.03 -0.01 0.15 -0.04 1.64 1.77 3hcuC1 LEU 74 HG 0.02 0.01 -0.07 -0.04 1.64 1.56 3hcuC1 LEU 74 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 3hcuC1 LEU 74 HD23 0.03 -0.01 -0.25 -0.04 0.89 0.63 3hcuC1 MET 75 H 0.04 -0.13 -0.67 -0.55 8.47 7.17 3hcuC1 MET 75 HA 0.09 0.27 0.91 -0.75 4.52 5.03 3hcuC1 MET 75 HB2 0.04 0.23 0.00 -0.04 2.15 2.39 3hcuC1 MET 75 HB3 0.04 -0.17 0.06 -0.04 2.03 1.92 3hcuC1 MET 75 HG2 0.05 -0.02 -0.24 -0.04 2.63 2.38 3hcuC1 MET 75 HG3 0.11 0.10 -0.31 -0.04 2.56 2.42 3hcuC1 MET 75 HE3 0.04 0.02 -0.03 -0.04 2.10 2.09 3hcuC1 ALA 76 H 0.19 0.39 0.27 -0.55 8.40 8.70 3hcuC1 ALA 76 HA 0.09 0.25 0.44 -0.75 4.34 4.37 3hcuC1 ALA 76 HB3 0.41 0.01 0.11 -0.04 1.41 1.89 3hcuC1 LEU 77 H 0.13 0.70 0.27 -0.55 8.37 8.92 3hcuC1 LEU 77 HA 0.03 -0.02 0.40 -0.75 4.35 4.00 3hcuC1 LEU 77 HB2 0.14 0.04 0.14 -0.04 1.64 1.91 3hcuC1 LEU 77 HB3 0.09 -0.13 -0.00 -0.04 1.64 1.55 3hcuC1 LEU 77 HG 0.05 0.14 -0.58 -0.04 1.64 1.21 3hcuC1 LEU 77 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 3hcuC1 LEU 77 HD23 0.01 0.02 -0.33 -0.04 0.89 0.54 3hcuC1 ARG 78 H -0.21 0.37 0.38 -0.55 8.46 8.45 3hcuC1 ARG 78 HA -0.29 0.10 0.46 -0.75 4.34 3.86 3hcuC1 ARG 78 HB2 -1.63 0.05 -0.11 -0.04 1.90 0.17 3hcuC1 ARG 78 HB3 -0.41 0.02 0.17 -0.04 1.80 1.54 3hcuC1 ARG 78 HG2 -0.20 -0.07 -0.08 -0.04 1.67 1.29 3hcuC1 ARG 78 HG3 -0.26 -0.06 0.06 -0.04 1.67 1.36 3hcuC1 ARG 78 HD2 -0.07 -0.03 -0.01 -0.04 3.22 3.07 3hcuC1 ARG 78 HD3 -0.62 0.01 -0.07 -0.04 3.22 2.50 3hcuC1 GLU 79 H 0.00 0.22 0.08 -0.55 8.60 8.35 3hcuC1 GLU 79 HA 0.01 0.07 0.39 -0.75 4.29 4.01 3hcuC1 GLU 79 HB2 0.01 0.11 0.64 -0.04 2.09 2.81 3hcuC1 GLU 79 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 3hcuC1 GLU 79 HG2 -0.01 0.02 0.01 -0.04 2.34 2.31 3hcuC1 GLU 79 HG3 -0.04 0.08 -0.13 -0.04 2.34 2.21 3hcuC1 ALA 80 H 0.04 0.46 -0.64 -0.55 8.40 7.72 3hcuC1 ALA 80 HA 0.09 0.08 0.30 -0.75 4.34 4.05 3hcuC1 ALA 80 HB3 0.10 0.09 -0.12 -0.04 1.41 1.43 3hcuC1 VAL 81 H 0.13 0.70 0.36 -0.55 8.24 8.87 3hcuC1 VAL 81 HA 0.17 -0.09 1.13 -0.75 4.13 4.58 3hcuC1 VAL 81 HB 0.15 -0.17 0.20 -0.04 2.12 2.26 3hcuC1 VAL 81 HG13 0.08 0.01 -0.16 -0.04 0.97 0.85 3hcuC1 VAL 81 HG23 0.15 0.06 -0.24 -0.04 0.95 0.89 3hcuC1 GLN 82 H 0.24 0.14 0.23 -0.55 8.47 8.53 3hcuC1 GLN 82 HA 0.14 0.50 1.02 -0.75 4.36 5.27 3hcuC1 GLN 82 HB2 0.10 -0.04 -0.17 -0.04 2.15 2.01 3hcuC1 GLN 82 HB3 0.07 -0.02 -0.02 -0.04 2.02 2.00 3hcuC1 GLN 82 HG2 -0.03 0.22 -0.15 -0.04 2.40 2.39 3hcuC1 GLN 82 HG3 0.05 -0.15 -0.00 -0.04 2.39 2.24 3hcuC1 GLN 82 HE21 -0.08 0.01 -0.05 -0.04 6.97 6.82 3hcuC1 GLN 82 HE22 -0.06 0.06 -0.02 -0.04 7.69 7.62 3hcuC1 THR 83 H 0.14 0.13 0.24 -0.55 8.28 8.24 3hcuC1 THR 83 HA 0.06 0.41 0.84 -0.75 4.39 4.95 3hcuC1 THR 83 HB 0.05 0.09 0.11 -0.04 4.32 4.52 3hcuC1 THR 83 HG23 0.14 0.03 -0.15 -0.04 1.22 1.20 3hcuC1 PRO 84 HA -0.03 0.12 0.47 -0.51 4.44 4.49 3hcuC1 PRO 84 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 3hcuC1 PRO 84 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 3hcuC1 PRO 84 HG2 -0.01 0.03 0.13 -0.04 2.03 2.15 3hcuC1 PRO 84 HG3 -0.01 0.13 0.14 -0.04 2.03 2.24 3hcuC1 PRO 84 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 3hcuC1 PRO 84 HD3 0.02 0.37 0.26 -0.04 3.65 4.26 3hcuC1 CYS 85 H 0.04 -0.02 -0.53 -0.55 8.50 7.44 3hcuC1 CYS 85 HA 0.04 0.26 0.72 -0.75 4.58 4.84 3hcuC1 CYS 85 HB2 -0.04 0.00 0.08 -0.04 2.97 2.97 3hcuC1 CYS 85 HB3 -0.01 0.06 0.01 -0.04 2.97 2.99 3hcuC1 GLY 86 H 0.06 0.51 -0.33 -0.55 8.43 8.13 3hcuC1 GLY 86 HA2 0.01 0.03 0.26 -0.51 4.01 3.80 3hcuC1 GLY 86 HA3 0.02 0.10 0.38 -0.51 4.01 3.99 3hcuC1 HIS 87 H 0.23 -0.06 -0.01 -0.55 8.41 8.03 3hcuC1 HIS 87 HA -0.07 0.27 1.01 -0.75 4.63 5.08 3hcuC1 HIS 87 HB2 0.18 -0.13 -0.02 -0.04 3.26 3.25 3hcuC1 HIS 87 HB3 -0.02 0.07 -0.03 -0.04 3.20 3.18 3hcuC1 HIS 87 HD2 0.01 0.01 -0.03 -0.04 6.97 6.91 3hcuC1 HIS 87 HE1 -0.00 0.08 -0.01 -0.04 7.75 7.77 3hcuC1 ARG 88 H -0.23 0.23 0.18 -0.55 8.46 8.09 3hcuC1 ARG 88 HA 0.04 0.41 1.15 -0.75 4.34 5.19 3hcuC1 ARG 88 HB2 -0.14 0.08 0.13 -0.04 1.90 1.93 3hcuC1 ARG 88 HB3 -0.04 -0.03 -0.05 -0.04 1.80 1.64 3hcuC1 ARG 88 HG2 0.06 -0.04 -0.12 -0.04 1.67 1.52 3hcuC1 ARG 88 HG3 -0.02 -0.05 -0.18 -0.04 1.67 1.38 3hcuC1 ARG 88 HD2 -0.05 0.13 0.03 -0.04 3.22 3.29 3hcuC1 ARG 88 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 3hcuC1 PHE 89 H 0.17 0.48 0.35 -0.55 8.34 8.79 3hcuC1 PHE 89 HA 0.04 0.13 0.67 -0.75 4.62 4.71 3hcuC1 PHE 89 HB2 0.04 -0.01 -0.19 -0.04 3.15 2.95 3hcuC1 PHE 89 HB3 0.03 -0.09 0.04 -0.04 3.06 3.00 3hcuC1 PHE 89 HD2 0.04 -0.07 -0.24 -0.04 7.28 6.97 3hcuC1 PHE 89 HE2 0.05 -0.01 -0.19 -0.04 7.38 7.19 3hcuC1 PHE 89 HZ 0.05 -0.06 -0.13 -0.04 7.32 7.13 3hcuC1 CYS 90 H 0.20 0.13 0.16 -0.55 8.50 8.44 3hcuC1 CYS 90 HA 0.05 0.28 0.75 -0.75 4.58 4.91 3hcuC1 CYS 90 HB2 0.04 -0.25 0.15 -0.04 2.97 2.87 3hcuC1 CYS 90 HB3 -0.01 0.12 0.12 -0.04 2.97 3.16 3hcuC1 LYS 91 H 0.04 0.21 0.14 -0.55 8.42 8.26 3hcuC1 LYS 91 HA 0.05 0.05 0.27 -0.75 4.32 3.94 3hcuC1 LYS 91 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 3hcuC1 LYS 91 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 3hcuC1 LYS 91 HG2 0.01 0.02 -0.18 -0.04 1.46 1.27 3hcuC1 LYS 91 HG3 0.03 -0.01 -0.00 -0.04 1.46 1.44 3hcuC1 LYS 91 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 3hcuC1 LYS 91 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 3hcuC1 LYS 91 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 3hcuC1 LYS 91 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 3hcuC1 ALA 92 H 0.01 0.09 -0.30 -0.55 8.40 7.65 3hcuC1 ALA 92 HA 0.00 0.10 0.45 -0.75 4.34 4.14 3hcuC1 ALA 92 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 3hcuC1 CYS 93 H 0.02 0.03 -0.13 -0.55 8.50 7.87 3hcuC1 CYS 93 HA 0.00 0.11 0.32 -0.75 4.58 4.26 3hcuC1 CYS 93 HB2 0.10 -0.05 0.16 -0.04 2.97 3.14 3hcuC1 CYS 93 HB3 0.07 0.03 -0.01 -0.04 2.97 3.02 3hcuC1 ILE 94 H -0.01 0.50 -0.21 -0.55 8.25 7.98 3hcuC1 ILE 94 HA -0.24 0.10 0.40 -0.75 4.18 3.69 3hcuC1 ILE 94 HB -0.24 -0.08 -0.09 -0.04 1.89 1.43 3hcuC1 ILE 94 HG12 -0.16 -0.02 -0.19 -0.04 1.49 1.08 3hcuC1 ILE 94 HG13 -0.16 0.03 -0.23 -0.04 1.21 0.80 3hcuC1 ILE 94 HG23 0.00 0.04 -0.17 -0.04 0.93 0.76 3hcuC1 ILE 94 HD13 -0.78 0.01 -0.07 -0.04 0.88 -0.01 3hcuC1 ILE 95 H -0.02 0.47 -0.13 -0.55 8.25 8.02 3hcuC1 ILE 95 HA -0.02 0.01 0.41 -0.75 4.18 3.83 3hcuC1 ILE 95 HB -0.01 0.07 0.17 -0.04 1.89 2.08 3hcuC1 ILE 95 HG12 0.00 -0.06 0.04 -0.04 1.49 1.43 3hcuC1 ILE 95 HG13 0.00 0.19 0.13 -0.04 1.21 1.49 3hcuC1 ILE 95 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 3hcuC1 ILE 95 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 3hcuC1 LYS 96 H -0.02 0.59 -0.14 -0.55 8.42 8.29 3hcuC1 LYS 96 HA -0.01 -0.01 0.42 -0.75 4.32 3.97 3hcuC1 LYS 96 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 3hcuC1 LYS 96 HB3 -0.02 0.19 0.16 -0.04 1.79 2.08 3hcuC1 LYS 96 HG2 -0.02 0.00 -0.14 -0.04 1.46 1.27 3hcuC1 LYS 96 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.40 3hcuC1 LYS 96 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 3hcuC1 LYS 96 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 3hcuC1 LYS 96 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 3hcuC1 LYS 96 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 3hcuC1 SER 97 H -0.06 0.39 -0.22 -0.55 8.46 8.02 3hcuC1 SER 97 HA -0.05 -0.04 0.37 -0.75 4.49 4.01 3hcuC1 SER 97 HB2 -0.11 0.06 0.15 -0.04 3.95 4.01 3hcuC1 SER 97 HB3 -0.16 0.13 0.16 -0.04 3.93 4.01 3hcuC1 ILE 98 H -0.04 0.36 -0.32 -0.55 8.25 7.70 3hcuC1 ILE 98 HA 0.01 0.43 0.52 -0.75 4.18 4.39 3hcuC1 ILE 98 HB 0.03 0.09 0.14 -0.04 1.89 2.11 3hcuC1 ILE 98 HG12 -0.01 0.05 -0.08 -0.04 1.49 1.41 3hcuC1 ILE 98 HG13 -0.05 0.37 -0.01 -0.04 1.21 1.47 3hcuC1 ILE 98 HG23 0.20 -0.07 -0.04 -0.04 0.93 0.98 3hcuC1 ILE 98 HD13 -0.01 -0.08 -0.22 -0.04 0.88 0.53 3hcuC1 ARG 99 H -0.01 0.37 -0.14 -0.55 8.46 8.13 3hcuC1 ARG 99 HA -0.04 0.16 0.89 -0.75 4.34 4.60 3hcuC1 ARG 99 HB2 -0.00 0.02 0.12 -0.04 1.90 2.00 3hcuC1 ARG 99 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 3hcuC1 ARG 99 HG2 0.08 -0.02 -0.10 -0.04 1.67 1.59 3hcuC1 ARG 99 HG3 0.03 0.09 -0.03 -0.04 1.67 1.72 3hcuC1 ARG 99 HD2 0.01 0.01 -0.01 -0.04 3.22 3.20 3hcuC1 ARG 99 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 3hcuC1 ASP 100 H -0.03 0.49 0.19 -0.55 8.40 8.51 3hcuC1 ASP 100 HA -0.03 0.04 0.45 -0.75 4.63 4.34 3hcuC1 ASP 100 HB2 -0.03 0.02 0.03 -0.04 2.71 2.69 3hcuC1 ASP 100 HB3 -0.02 -0.02 0.03 -0.04 2.70 2.65 3hcuC1 ALA 101 H -0.05 0.19 -0.13 -0.55 8.40 7.87 3hcuC1 ALA 101 HA -0.04 0.11 0.81 -0.75 4.34 4.46 3hcuC1 ALA 101 HB3 -0.04 0.07 0.10 -0.04 1.41 1.49 3hcuC1 GLY 102 H -0.08 0.31 -0.07 -0.55 8.43 8.04 3hcuC1 GLY 102 HA2 -0.24 0.02 0.23 -0.51 4.01 3.51 3hcuC1 GLY 102 HA3 -0.11 0.13 0.73 -0.51 4.01 4.25 3hcuC1 HIS 103 H -0.22 0.11 0.11 -0.55 8.41 7.87 3hcuC1 HIS 103 HA -0.03 0.18 0.78 -0.75 4.63 4.80 3hcuC1 HIS 103 HB2 -0.02 -0.06 0.25 -0.04 3.26 3.40 3hcuC1 HIS 103 HB3 -0.02 0.04 0.19 -0.04 3.20 3.37 3hcuC1 HIS 103 HD2 -0.01 -0.03 0.06 -0.04 6.97 6.95 3hcuC1 HIS 103 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 3hcuC1 LYS 104 H 0.00 0.73 -0.24 -0.55 8.42 8.36 3hcuC1 LYS 104 HA -0.00 0.01 0.62 -0.75 4.32 4.19 3hcuC1 LYS 104 HB2 -0.02 -0.01 -0.26 -0.04 1.87 1.54 3hcuC1 LYS 104 HB3 -0.02 0.14 -0.26 -0.04 1.79 1.61 3hcuC1 LYS 104 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 3hcuC1 LYS 104 HG3 0.01 -0.16 -0.78 -0.04 1.46 0.49 3hcuC1 LYS 104 HD2 -0.02 -0.01 -0.14 -0.04 1.69 1.48 3hcuC1 LYS 104 HD3 -0.01 0.15 -0.07 -0.04 1.68 1.70 3hcuC1 LYS 104 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 3hcuC1 LYS 104 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.83 3hcuC1 CYS 105 H -0.04 0.83 0.03 -0.55 8.50 8.78 3hcuC1 CYS 105 HA -0.09 0.12 0.41 -0.75 4.58 4.26 3hcuC1 CYS 105 HB2 -0.05 0.05 -0.01 -0.04 2.97 2.92 3hcuC1 CYS 105 HB3 -0.08 -0.08 0.09 -0.04 2.97 2.86 3hcuC1 PRO 106 HA -0.01 0.19 0.37 -0.51 4.44 4.47 3hcuC1 PRO 106 HB2 0.06 0.07 0.01 -0.04 2.28 2.37 3hcuC1 PRO 106 HB3 -0.07 0.08 0.07 -0.04 2.02 2.05 3hcuC1 PRO 106 HG2 -0.17 -0.03 -0.05 -0.04 2.03 1.75 3hcuC1 PRO 106 HG3 -0.57 0.01 -0.03 -0.04 2.03 1.41 3hcuC1 PRO 106 HD2 -0.33 -0.03 0.14 -0.04 3.68 3.41 3hcuC1 PRO 106 HD3 -0.24 0.30 0.14 -0.04 3.65 3.81 3hcuC1 VAL 107 H 0.08 -0.11 -0.47 -0.55 8.24 7.19 3hcuC1 VAL 107 HA 0.10 0.32 0.98 -0.75 4.13 4.78 3hcuC1 VAL 107 HB 0.10 -0.12 0.04 -0.04 2.12 2.10 3hcuC1 VAL 107 HG13 0.22 0.02 -0.11 -0.04 0.97 1.07 3hcuC1 VAL 107 HG23 0.32 0.01 -0.10 -0.04 0.95 1.14 3hcuC1 ASP 108 H -0.17 -0.04 0.03 -0.55 8.40 7.66 3hcuC1 ASP 108 HA -0.01 0.28 0.83 -0.75 4.63 4.97 3hcuC1 ASP 108 HB2 -0.05 0.04 0.10 -0.04 2.71 2.77 3hcuC1 ASP 108 HB3 -0.07 0.06 0.02 -0.04 2.70 2.66 3hcuC1 ASN 109 H -0.05 0.16 -0.12 -0.55 8.53 7.98 3hcuC1 ASN 109 HA -0.03 0.24 0.20 -0.75 4.76 4.42 3hcuC1 ASN 109 HB2 -0.01 -0.01 -0.54 -0.04 2.88 2.28 3hcuC1 ASN 109 HB3 -0.02 0.09 0.13 -0.04 2.79 2.95 3hcuC1 ASN 109 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.88 3hcuC1 ASN 109 HD22 -0.01 0.03 -0.14 -0.04 7.74 7.58 3hcuC1 GLU 110 H -0.06 -0.08 -0.41 -0.55 8.60 7.51 3hcuC1 GLU 110 HA -0.02 0.11 0.47 -0.75 4.29 4.10 3hcuC1 GLU 110 HB2 -0.05 -0.13 0.00 -0.04 2.09 1.88 3hcuC1 GLU 110 HB3 -0.02 0.07 0.03 -0.04 1.99 2.03 3hcuC1 GLU 110 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 3hcuC1 GLU 110 HG3 -0.03 0.08 -0.08 -0.04 2.34 2.27 3hcuC1 ILE 111 H -0.01 0.08 0.17 -0.55 8.25 7.94 3hcuC1 ILE 111 HA 0.01 0.22 0.65 -0.75 4.18 4.30 3hcuC1 ILE 111 HB 0.00 -0.09 0.13 -0.04 1.89 1.90 3hcuC1 ILE 111 HG12 0.02 0.14 0.09 -0.04 1.49 1.70 3hcuC1 ILE 111 HG13 0.00 -0.06 0.12 -0.04 1.21 1.23 3hcuC1 ILE 111 HG23 0.02 0.08 -0.06 -0.04 0.93 0.93 3hcuC1 ILE 111 HD13 0.01 -0.02 0.04 -0.04 0.88 0.87 3hcuC1 LEU 112 H 0.03 0.51 -0.46 -0.55 8.37 7.90 3hcuC1 LEU 112 HA -0.01 0.13 0.70 -0.75 4.35 4.41 3hcuC1 LEU 112 HB2 -0.02 -0.02 -0.32 -0.04 1.64 1.25 3hcuC1 LEU 112 HB3 -0.01 0.02 -0.31 -0.04 1.64 1.29 3hcuC1 LEU 112 HG -0.01 0.03 -0.49 -0.04 1.64 1.13 3hcuC1 LEU 112 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3hcuC1 LEU 112 HD23 -0.04 -0.01 -0.25 -0.04 0.89 0.55 3hcuC1 LEU 113 H -0.03 0.23 -0.02 -0.55 8.37 8.00 3hcuC1 LEU 113 HA -0.16 0.20 0.97 -0.75 4.35 4.61 3hcuC1 LEU 113 HB2 -0.07 0.06 -0.01 -0.04 1.64 1.59 3hcuC1 LEU 113 HB3 -0.15 -0.03 -0.04 -0.04 1.64 1.39 3hcuC1 LEU 113 HG -0.06 -0.03 -0.23 -0.04 1.64 1.27 3hcuC1 LEU 113 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 3hcuC1 LEU 113 HD23 -0.24 0.05 -0.09 -0.04 0.89 0.57 3hcuC1 GLU 114 H -0.08 0.23 0.04 -0.55 8.60 8.24 3hcuC1 GLU 114 HA -0.01 0.03 0.28 -0.75 4.29 3.83 3hcuC1 GLU 114 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 3hcuC1 GLU 114 HB3 -0.05 -0.03 0.08 -0.04 1.99 1.95 3hcuC1 GLU 114 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 3hcuC1 GLU 114 HG3 -0.01 0.01 -0.20 -0.04 2.34 2.10 3hcuC1 ASN 115 H -0.04 0.06 -0.28 -0.55 8.53 7.73 3hcuC1 ASN 115 HA 0.01 0.02 0.60 -0.75 4.76 4.63 3hcuC1 ASN 115 HB2 -0.02 -0.02 0.14 -0.04 2.88 2.94 3hcuC1 ASN 115 HB3 -0.00 0.04 0.17 -0.04 2.79 2.95 3hcuC1 ASN 115 HD21 0.00 -0.00 -0.00 -0.04 7.03 6.98 3hcuC1 ASN 115 HD22 0.00 0.03 0.01 -0.04 7.74 7.75 3hcuC1 GLN 116 H 0.02 0.24 0.28 -0.55 8.47 8.46 3hcuC1 GLN 116 HA 0.02 0.09 0.57 -0.75 4.36 4.29 3hcuC1 GLN 116 HB2 -0.01 0.44 -0.17 -0.04 2.15 2.37 3hcuC1 GLN 116 HB3 0.01 -0.12 0.07 -0.04 2.02 1.94 3hcuC1 GLN 116 HG2 -0.00 -0.01 0.18 -0.04 2.40 2.53 3hcuC1 GLN 116 HG3 -0.01 0.15 0.11 -0.04 2.39 2.60 3hcuC1 GLN 116 HE21 -0.01 0.05 0.05 -0.04 6.97 7.01 3hcuC1 GLN 116 HE22 -0.01 0.02 0.08 -0.04 7.69 7.74 3hcuC1 LEU 117 H 0.05 -0.02 0.22 -0.55 8.37 8.07 3hcuC1 LEU 117 HA 0.10 0.28 0.62 -0.75 4.35 4.59 3hcuC1 LEU 117 HB2 0.07 0.04 0.12 -0.04 1.64 1.83 3hcuC1 LEU 117 HB3 0.11 -0.26 0.19 -0.04 1.64 1.63 3hcuC1 LEU 117 HG 0.03 0.20 0.07 -0.04 1.64 1.91 3hcuC1 LEU 117 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 3hcuC1 LEU 117 HD23 0.06 0.00 -0.25 -0.04 0.89 0.66 3hcuC1 PHE 118 H 0.20 -0.09 0.19 -0.55 8.34 8.08 3hcuC1 PHE 118 HA 0.03 0.33 1.12 -0.75 4.62 5.35 3hcuC1 PHE 118 HB2 0.04 0.14 -0.08 -0.04 3.15 3.21 3hcuC1 PHE 118 HB3 0.05 -0.35 0.18 -0.04 3.06 2.90 3hcuC1 PHE 118 HD2 0.04 -0.06 -0.19 -0.04 7.28 7.03 3hcuC1 PHE 118 HE2 0.03 -0.06 -0.02 -0.04 7.38 7.29 3hcuC1 PHE 118 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 3hcuC1 PRO 119 HA 0.20 -0.26 0.61 -0.51 4.44 4.49 3hcuC1 PRO 119 HB2 0.04 0.70 0.17 -0.04 2.28 3.15 3hcuC1 PRO 119 HB3 0.04 -0.14 0.04 -0.04 2.02 1.91 3hcuC1 PRO 119 HG2 -0.10 -0.04 0.04 -0.04 2.03 1.89 3hcuC1 PRO 119 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 3hcuC1 PRO 119 HD2 -0.25 0.10 0.53 -0.04 3.68 4.01 3hcuC1 PRO 119 HD3 -0.07 0.12 -0.00 -0.04 3.65 3.66 3hcuC1 ASP 120 H 0.18 0.36 0.16 -0.55 8.40 8.54 3hcuC1 ASP 120 HA 0.35 0.08 0.52 -0.75 4.63 4.83 3hcuC1 ASP 120 HB2 0.20 -0.01 -0.15 -0.04 2.71 2.71 3hcuC1 ASP 120 HB3 0.16 0.01 0.10 -0.04 2.70 2.94 3hcuC1 ASN 121 H -0.04 0.51 0.24 -0.55 8.53 8.69 3hcuC1 ASN 121 HA 0.03 0.10 0.43 -0.75 4.76 4.57 3hcuC1 ASN 121 HB2 -0.04 0.04 0.17 -0.04 2.88 3.01 3hcuC1 ASN 121 HB3 -0.01 0.00 0.01 -0.04 2.79 2.75 3hcuC1 ASN 121 HD21 -0.10 0.02 0.05 -0.04 7.03 6.96 3hcuC1 ASN 121 HD22 -0.17 0.04 0.09 -0.04 7.74 7.65 3hcuC1 PHE 122 H 0.26 0.14 -0.15 -0.55 8.34 8.04 3hcuC1 PHE 122 HA 0.03 0.10 0.37 -0.75 4.62 4.37 3hcuC1 PHE 122 HB2 0.08 0.03 0.09 -0.04 3.15 3.30 3hcuC1 PHE 122 HB3 0.09 -0.02 -0.00 -0.04 3.06 3.09 3hcuC1 PHE 122 HD2 0.06 0.00 -0.19 -0.04 7.28 7.10 3hcuC1 PHE 122 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 3hcuC1 PHE 122 HZ 0.03 0.02 -0.02 -0.04 7.32 7.30 3hcuC1 ALA 123 H 0.27 0.11 -0.37 -0.55 8.40 7.86 3hcuC1 ALA 123 HA 0.29 0.05 0.40 -0.75 4.34 4.33 3hcuC1 ALA 123 HB3 0.21 0.06 0.04 -0.04 1.41 1.68 3hcuC1 LYS 124 H 0.09 0.26 -0.27 -0.55 8.42 7.94 3hcuC1 LYS 124 HA 0.06 0.03 0.39 -0.75 4.32 4.05 3hcuC1 LYS 124 HB2 0.02 0.07 0.26 -0.04 1.87 2.18 3hcuC1 LYS 124 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.71 3hcuC1 LYS 124 HG2 0.08 -0.08 -0.07 -0.04 1.46 1.36 3hcuC1 LYS 124 HG3 0.07 0.12 -0.14 -0.04 1.46 1.47 3hcuC1 LYS 124 HD2 0.03 0.09 -0.02 -0.04 1.69 1.75 3hcuC1 LYS 124 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.57 3hcuC1 LYS 124 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3hcuC1 LYS 124 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.94 3hcuC1 ARG 125 H -0.05 0.62 -0.05 -0.55 8.46 8.43 3hcuC1 ARG 125 HA -0.09 0.02 0.28 -0.75 4.34 3.80 3hcuC1 ARG 125 HB2 -0.18 0.08 0.14 -0.04 1.90 1.90 3hcuC1 ARG 125 HB3 -0.20 0.02 -0.09 -0.04 1.80 1.49 3hcuC1 ARG 125 HG2 -0.10 0.01 0.01 -0.04 1.67 1.54 3hcuC1 ARG 125 HG3 -0.09 -0.02 0.01 -0.04 1.67 1.53 3hcuC1 ARG 125 HD2 -0.15 0.01 -0.03 -0.04 3.22 3.00 3hcuC1 ARG 125 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.06 3hcuC1 GLU 126 H -0.09 0.37 -0.34 -0.55 8.60 8.00 3hcuC1 GLU 126 HA -0.12 0.01 0.30 -0.75 4.29 3.72 3hcuC1 GLU 126 HB2 0.00 0.13 0.16 -0.04 2.09 2.34 3hcuC1 GLU 126 HB3 -0.11 -0.07 -0.03 -0.04 1.99 1.73 3hcuC1 GLU 126 HG2 -0.09 0.00 0.03 -0.04 2.34 2.25 3hcuC1 GLU 126 HG3 0.29 -0.04 -0.05 -0.04 2.34 2.50 3hcuC1 ILE 127 H -0.18 0.62 -0.16 -0.55 8.25 7.98 3hcuC1 ILE 127 HA -0.42 -0.02 0.47 -0.75 4.18 3.46 3hcuC1 ILE 127 HB -0.02 0.11 0.19 -0.04 1.89 2.13 3hcuC1 ILE 127 HG12 -0.38 -0.09 0.04 -0.04 1.49 1.02 3hcuC1 ILE 127 HG13 -0.31 0.12 0.06 -0.04 1.21 1.04 3hcuC1 ILE 127 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.73 3hcuC1 ILE 127 HD13 0.16 -0.03 -0.00 -0.04 0.88 0.97 3hcuC1 LEU 128 H -0.08 0.92 0.05 -0.55 8.37 8.72 3hcuC1 LEU 128 HA -0.14 -0.02 0.41 -0.75 4.35 3.84 3hcuC1 LEU 128 HB2 -0.08 0.14 0.04 -0.04 1.64 1.71 3hcuC1 LEU 128 HB3 -0.11 -0.08 0.19 -0.04 1.64 1.59 3hcuC1 LEU 128 HG -0.01 -0.00 -0.01 -0.04 1.64 1.58 3hcuC1 LEU 128 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3hcuC1 LEU 128 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.54 3hcuC1 SER 129 H -0.11 0.26 -1.04 -0.55 8.46 7.03 3hcuC1 SER 129 HA -0.11 0.01 0.77 -0.75 4.49 4.41 3hcuC1 SER 129 HB2 -0.10 0.24 0.02 -0.04 3.95 4.07 3hcuC1 SER 129 HB3 -0.07 -0.11 0.11 -0.04 3.93 3.82 3hcuC1 LEU 130 H -0.04 0.43 0.23 -0.55 8.37 8.44 3hcuC1 LEU 130 HA 0.02 0.08 0.66 -0.75 4.35 4.36 3hcuC1 LEU 130 HB2 0.30 0.04 0.15 -0.04 1.64 2.10 3hcuC1 LEU 130 HB3 0.21 -0.06 0.14 -0.04 1.64 1.88 3hcuC1 LEU 130 HG -0.18 0.20 0.42 -0.04 1.64 2.04 3hcuC1 LEU 130 HD13 -0.42 -0.04 0.06 -0.04 0.93 0.48 3hcuC1 LEU 130 HD23 -0.13 -0.04 0.01 -0.04 0.89 0.69 3hcuC1 MET 131 H 0.10 0.11 0.16 -0.55 8.47 8.30 3hcuC1 MET 131 HA -0.01 0.39 0.83 -0.75 4.52 4.98 3hcuC1 MET 131 HB2 0.04 -0.03 0.18 -0.04 2.15 2.30 3hcuC1 MET 131 HB3 0.04 0.08 0.09 -0.04 2.03 2.20 3hcuC1 MET 131 HG2 0.02 0.03 0.04 -0.04 2.63 2.68 3hcuC1 MET 131 HG3 0.01 -0.16 0.08 -0.04 2.56 2.44 3hcuC1 MET 131 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 3hcuC1 VAL 132 H -0.11 0.54 0.19 -0.55 8.24 8.31 3hcuC1 VAL 132 HA -0.33 0.24 0.98 -0.75 4.13 4.27 3hcuC1 VAL 132 HB -0.32 0.02 -0.21 -0.04 2.12 1.57 3hcuC1 VAL 132 HG13 -0.70 0.00 -0.23 -0.04 0.97 0.00 3hcuC1 VAL 132 HG23 -0.15 0.01 -0.19 -0.04 0.95 0.58 3hcuC1 LYS 133 H -0.14 0.71 0.09 -0.55 8.42 8.53 3hcuC1 LYS 133 HA -0.07 0.12 0.62 -0.75 4.32 4.22 3hcuC1 LYS 133 HB2 -0.03 -0.06 -0.17 -0.04 1.87 1.56 3hcuC1 LYS 133 HB3 -0.05 0.01 0.00 -0.04 1.79 1.71 3hcuC1 LYS 133 HG2 -0.07 0.11 -0.12 -0.04 1.46 1.33 3hcuC1 LYS 133 HG3 -0.06 -0.02 -0.14 -0.04 1.46 1.21 3hcuC1 LYS 133 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.52 3hcuC1 LYS 133 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.47 3hcuC1 LYS 133 HE2 -0.01 0.06 -0.14 -0.04 2.99 2.86 3hcuC1 LYS 133 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.86 3hcuC1 CYS 134 H -0.13 0.32 -0.04 -0.55 8.50 8.11 3hcuC1 CYS 134 HA -0.15 -0.05 0.23 -0.75 4.58 3.85 3hcuC1 CYS 134 HB2 -0.24 0.04 0.10 -0.04 2.97 2.83 3hcuC1 CYS 134 HB3 -0.21 0.07 -0.04 -0.04 2.97 2.74 3hcuC1 PRO 135 HA -0.09 0.16 0.64 -0.51 4.44 4.64 3hcuC1 PRO 135 HB2 -0.05 -0.03 0.05 -0.04 2.28 2.21 3hcuC1 PRO 135 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 3hcuC1 PRO 135 HG2 -0.07 0.03 0.00 -0.04 2.03 1.94 3hcuC1 PRO 135 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 3hcuC1 PRO 135 HD2 -0.13 0.06 0.14 -0.04 3.68 3.72 3hcuC1 PRO 135 HD3 -0.11 0.11 0.04 -0.04 3.65 3.65 3hcuC1 ASN 136 H -0.06 0.08 0.08 -0.55 8.53 8.08 3hcuC1 ASN 136 HA -0.04 -0.04 0.38 -0.75 4.76 4.30 3hcuC1 ASN 136 HB2 -0.02 -0.01 -0.00 -0.04 2.88 2.81 3hcuC1 ASN 136 HB3 -0.04 0.10 -0.03 -0.04 2.79 2.78 3hcuC1 ASN 136 HD21 0.09 -0.01 -0.01 -0.04 7.03 7.05 3hcuC1 ASN 136 HD22 0.07 -0.03 0.04 -0.04 7.74 7.78 3hcuC1 GLU 137 H -0.06 0.06 0.03 -0.55 8.60 8.08 3hcuC1 GLU 137 HA -0.08 0.00 0.33 -0.75 4.29 3.79 3hcuC1 GLU 137 HB2 0.11 -0.02 0.06 -0.04 2.09 2.19 3hcuC1 GLU 137 HB3 0.14 0.06 0.11 -0.04 1.99 2.26 3hcuC1 GLU 137 HG2 0.05 0.01 0.06 -0.04 2.34 2.42 3hcuC1 GLU 137 HG3 0.06 -0.06 -0.06 -0.04 2.34 2.24 3hcuC1 GLY 138 H -1.05 -0.02 0.35 -0.55 8.43 7.16 3hcuC1 GLY 138 HA2 -2.87 -0.12 0.34 -0.51 4.01 0.84 3hcuC1 GLY 138 HA3 -0.74 0.19 0.18 -0.51 4.01 3.12 3hcuC1 CYS 139 H -0.41 0.10 0.08 -0.55 8.50 7.72 3hcuC1 CYS 139 HA -0.09 0.03 0.41 -0.75 4.58 4.17 3hcuC1 CYS 139 HB2 0.25 0.03 0.05 -0.04 2.97 3.25 3hcuC1 CYS 139 HB3 0.18 -0.02 0.12 -0.04 2.97 3.21 3hcuC1 LEU 140 H -0.24 0.24 0.22 -0.55 8.37 8.05 3hcuC1 LEU 140 HA -0.18 0.10 0.33 -0.75 4.35 3.84 3hcuC1 LEU 140 HB2 -0.21 -0.05 0.20 -0.04 1.64 1.54 3hcuC1 LEU 140 HB3 -0.17 -0.06 0.14 -0.04 1.64 1.51 3hcuC1 LEU 140 HG -0.11 -0.01 -0.01 -0.04 1.64 1.47 3hcuC1 LEU 140 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.67 3hcuC1 LEU 140 HD23 -0.07 -0.04 0.02 -0.04 0.89 0.76 3hcuC1 HIS 141 H -0.08 0.68 0.49 -0.55 8.41 8.96 3hcuC1 HIS 141 HA 0.00 -0.02 0.65 -0.75 4.63 4.50 3hcuC1 HIS 141 HB2 0.11 0.05 0.00 -0.04 3.26 3.38 3hcuC1 HIS 141 HB3 0.07 0.00 0.01 -0.04 3.20 3.24 3hcuC1 HIS 141 HD2 0.11 -0.04 -0.15 -0.04 6.97 6.84 3hcuC1 HIS 141 HE1 0.02 -0.06 0.00 -0.04 7.75 7.67 3hcuC1 LYS 142 H 0.10 0.02 0.08 -0.55 8.42 8.07 3hcuC1 LYS 142 HA 0.01 0.25 0.40 -0.75 4.32 4.22 3hcuC1 LYS 142 HB2 0.04 -0.03 0.07 -0.04 1.87 1.91 3hcuC1 LYS 142 HB3 0.02 -0.17 0.17 -0.04 1.79 1.78 3hcuC1 LYS 142 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 3hcuC1 LYS 142 HG3 0.01 0.05 -0.09 -0.04 1.46 1.40 3hcuC1 LYS 142 HD2 0.05 -0.12 0.01 -0.04 1.69 1.59 3hcuC1 LYS 142 HD3 0.06 -0.01 0.04 -0.04 1.68 1.73 3hcuC1 LYS 142 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 3hcuC1 LYS 142 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 3hcuC1 MET 143 H 0.02 0.10 0.14 -0.55 8.47 8.18 3hcuC1 MET 143 HA 0.07 -0.05 0.33 -0.75 4.52 4.11 3hcuC1 MET 143 HB2 0.11 0.05 0.12 -0.04 2.15 2.40 3hcuC1 MET 143 HB3 0.12 0.28 0.53 -0.04 2.03 2.92 3hcuC1 MET 143 HG2 -0.00 0.03 -0.54 -0.04 2.63 2.07 3hcuC1 MET 143 HG3 -0.02 -0.11 -0.46 -0.04 2.56 1.93 3hcuC1 MET 143 HE3 -0.14 0.03 0.06 -0.04 2.10 2.01 3hcuC1 GLU 144 H 0.12 0.10 0.13 -0.55 8.60 8.40 3hcuC1 GLU 144 HA -0.04 0.26 0.33 -0.75 4.29 4.08 3hcuC1 GLU 144 HB2 -0.22 -0.09 0.17 -0.04 2.09 1.90 3hcuC1 GLU 144 HB3 -0.20 0.04 0.02 -0.04 1.99 1.81 3hcuC1 GLU 144 HG2 -0.04 0.20 0.03 -0.04 2.34 2.48 3hcuC1 GLU 144 HG3 0.04 -0.06 0.03 -0.04 2.34 2.31 3hcuC1 LEU 145 H -0.09 0.72 0.14 -0.55 8.37 8.59 3hcuC1 LEU 145 HA -0.20 0.02 0.20 -0.75 4.35 3.61 3hcuC1 LEU 145 HB2 -0.13 0.09 0.06 -0.04 1.64 1.62 3hcuC1 LEU 145 HB3 -0.15 -0.13 0.09 -0.04 1.64 1.41 3hcuC1 LEU 145 HG -0.36 -0.02 -0.29 -0.04 1.64 0.93 3hcuC1 LEU 145 HD13 -0.43 -0.01 -0.05 -0.04 0.93 0.40 3hcuC1 LEU 145 HD23 -0.49 -0.02 -0.23 -0.04 0.89 0.11 3hcuC1 ARG 146 H -0.20 0.13 -0.56 -0.55 8.46 7.28 3hcuC1 ARG 146 HA -0.14 0.03 0.45 -0.75 4.34 3.93 3hcuC1 ARG 146 HB2 -0.23 -0.03 0.01 -0.04 1.90 1.61 3hcuC1 ARG 146 HB3 -0.18 0.05 0.12 -0.04 1.80 1.75 3hcuC1 ARG 146 HG2 -0.29 0.21 0.07 -0.04 1.67 1.62 3hcuC1 ARG 146 HG3 -0.74 -0.17 0.03 -0.04 1.67 0.75 3hcuC1 ARG 146 HD2 -0.36 -0.02 0.07 -0.04 3.22 2.87 3hcuC1 ARG 146 HD3 -0.58 -0.04 0.00 -0.04 3.22 2.56 3hcuC1 HIS 147 H -0.20 0.14 -0.16 -0.55 8.41 7.64 3hcuC1 HIS 147 HA -0.03 0.09 0.60 -0.75 4.63 4.54 3hcuC1 HIS 147 HB2 -0.02 -0.14 0.24 -0.04 3.26 3.30 3hcuC1 HIS 147 HB3 -0.01 0.01 0.25 -0.04 3.20 3.41 3hcuC1 HIS 147 HD2 -0.03 0.07 -0.08 -0.04 6.97 6.89 3hcuC1 HIS 147 HE1 -0.03 0.01 0.03 -0.04 7.75 7.72 3hcuC1 LEU 148 H -0.01 0.40 -0.80 -0.55 8.37 7.41 3hcuC1 LEU 148 HA 0.03 0.17 0.60 -0.75 4.35 4.39 3hcuC1 LEU 148 HB2 -0.09 0.08 -0.14 -0.04 1.64 1.45 3hcuC1 LEU 148 HB3 -0.08 0.13 0.01 -0.04 1.64 1.66 3hcuC1 LEU 148 HG -0.05 -0.50 0.12 -0.04 1.64 1.16 3hcuC1 LEU 148 HD13 -0.11 0.03 -0.07 -0.04 0.93 0.75 3hcuC1 LEU 148 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.69 3hcuC1 GLU 149 H -0.02 0.22 0.05 -0.55 8.60 8.29 3hcuC1 GLU 149 HA -0.00 0.07 0.40 -0.75 4.29 3.99 3hcuC1 GLU 149 HB2 -0.01 0.03 -0.11 -0.04 2.09 1.96 3hcuC1 GLU 149 HB3 -0.01 0.14 0.10 -0.04 1.99 2.18 3hcuC1 GLU 149 HG2 -0.01 -0.02 -0.11 -0.04 2.34 2.16 3hcuC1 GLU 149 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 3hcuC1 ASP 150 H 0.01 1.06 0.59 -0.55 8.40 9.51 3hcuC1 ASP 150 HA -0.08 0.06 0.53 -0.75 4.63 4.38 3hcuC1 ASP 150 HB2 0.00 0.17 0.17 -0.04 2.71 3.01 3hcuC1 ASP 150 HB3 -0.07 0.01 -0.04 -0.04 2.70 2.56 3hcuC1 HIS 151 H 0.11 0.24 -0.59 -0.55 8.41 7.63 3hcuC1 HIS 151 HA 0.03 0.16 0.43 -0.75 4.63 4.50 3hcuC1 HIS 151 HB2 0.01 0.11 0.02 -0.04 3.26 3.36 3hcuC1 HIS 151 HB3 -0.00 -0.04 -0.09 -0.04 3.20 3.03 3hcuC1 HIS 151 HD2 0.02 0.14 0.07 -0.04 6.97 7.15 3hcuC1 HIS 151 HE1 0.10 -0.06 0.06 -0.04 7.75 7.80 3hcuC1 GLN 152 H 0.06 0.13 -1.30 -0.55 8.47 6.81 3hcuC1 GLN 152 HA 0.04 0.13 0.67 -0.75 4.36 4.44 3hcuC1 GLN 152 HB2 -0.01 -0.08 0.02 -0.04 2.15 2.03 3hcuC1 GLN 152 HB3 0.01 0.08 0.22 -0.04 2.02 2.28 3hcuC1 GLN 152 HG2 0.00 -0.06 0.02 -0.04 2.40 2.33 3hcuC1 GLN 152 HG3 0.02 0.06 -0.18 -0.04 2.39 2.25 3hcuC1 GLN 152 HE21 0.03 -0.01 0.06 -0.04 6.97 7.01 3hcuC1 GLN 152 HE22 0.03 0.03 0.11 -0.04 7.69 7.82 3hcuC1 ALA 153 H 0.00 0.16 -0.09 -0.55 8.40 7.93 3hcuC1 ALA 153 HA 0.03 0.10 0.67 -0.75 4.34 4.40 3hcuC1 ALA 153 HB3 -0.09 0.00 0.12 -0.04 1.41 1.40 3hcuC1 HIS 154 H 0.13 0.12 -0.41 -0.55 8.41 7.71 3hcuC1 HIS 154 HA 0.04 0.19 0.79 -0.75 4.63 4.90 3hcuC1 HIS 154 HB2 0.03 0.08 0.12 -0.04 3.26 3.45 3hcuC1 HIS 154 HB3 0.02 -0.03 0.19 -0.04 3.20 3.34 3hcuC1 HIS 154 HD2 0.02 0.26 -0.14 -0.04 6.97 7.06 3hcuC1 HIS 154 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.64 3hcuC1 CYS 155 H 0.15 0.17 -0.53 -0.55 8.50 7.74 3hcuC1 CYS 155 HA 0.24 0.16 0.68 -0.75 4.58 4.90 3hcuC1 CYS 155 HB2 0.11 0.15 0.13 -0.04 2.97 3.32 3hcuC1 CYS 155 HB3 0.12 0.09 0.01 -0.04 2.97 3.15 3hcuC1 GLU 156 H 0.41 0.08 0.09 -0.55 8.60 8.63 3hcuC1 GLU 156 HA 0.03 0.22 0.73 -0.75 4.29 4.51 3hcuC1 GLU 156 HB2 -0.17 -0.02 0.19 -0.04 2.09 2.05 3hcuC1 GLU 156 HB3 0.01 0.09 -0.08 -0.04 1.99 1.96 3hcuC1 GLU 156 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 3hcuC1 GLU 156 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 3hcuC1 PHE 157 H 0.27 0.15 -0.07 -0.55 8.34 8.14 3hcuC1 PHE 157 HA 0.00 0.23 0.64 -0.75 4.62 4.74 3hcuC1 PHE 157 HB2 -0.01 0.07 0.13 -0.04 3.15 3.30 3hcuC1 PHE 157 HB3 -0.01 0.05 0.12 -0.04 3.06 3.18 3hcuC1 PHE 157 HD2 0.00 -0.16 -0.07 -0.04 7.28 7.01 3hcuC1 PHE 157 HE2 0.01 0.02 -0.08 -0.04 7.38 7.28 3hcuC1 PHE 157 HZ -0.00 0.05 -0.18 -0.04 7.32 7.14