============================================================================= 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 -25.810 21.489 -54.218 -99.200 -91.000 PHE 7 1.000 -25.212 27.340 -50.115 -99.200 -91.000 TYR 15 0.840 -29.433 22.819 -43.925 -99.200 -91.000 HIS 34 0.900 -22.291 12.487 -36.478 -99.200 -91.000 PHE 36 1.000 -20.443 12.182 -43.095 -99.200 -91.000 HIS 50 0.900 -16.494 -0.888 -45.010 -99.200 -91.000 PHE 65 1.000 -31.455 5.220 -42.272 -99.200 -91.000 PHE 69 1.000 -38.378 16.246 -43.138 -99.200 -91.000 HIS 88 0.900 -28.050 36.715 -63.631 -99.200 -91.000 HIS 94 0.900 -35.653 27.495 -59.794 -99.200 -91.000 HIS 98 0.900 -27.366 32.194 -64.126 -99.200 -91.000 HIS 101 0.900 -30.779 30.168 -70.460 -99.200 -91.000 PHE 104 1.000 -19.146 37.082 -66.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hcuA1 GLN 54 HA -0.02 0.04 0.14 -0.75 4.36 3.76 3hcuA1 GLN 54 HB2 -0.01 0.01 0.01 -0.04 2.15 2.11 3hcuA1 GLN 54 HB3 -0.02 -0.13 -0.01 -0.04 2.02 1.81 3hcuA1 GLN 54 HG2 -0.03 -0.03 0.01 -0.04 2.40 2.32 3hcuA1 GLN 54 HG3 -0.05 0.00 0.08 -0.04 2.39 2.38 3hcuA1 GLN 54 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 3hcuA1 GLN 54 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 3hcuA1 GLY 55 H 0.01 0.15 -0.02 -0.55 8.43 8.02 3hcuA1 GLY 55 HA2 -0.09 0.02 0.64 -0.51 4.01 4.07 3hcuA1 GLY 55 HA3 0.04 -0.04 0.22 -0.51 4.01 3.71 3hcuA1 TYR 56 H 0.24 0.42 0.07 -0.55 8.29 8.46 3hcuA1 TYR 56 HA 0.05 0.17 0.65 -0.75 4.56 4.68 3hcuA1 TYR 56 HB2 0.26 -0.08 0.17 -0.04 3.06 3.37 3hcuA1 TYR 56 HB3 0.06 0.03 -0.06 -0.04 2.98 2.97 3hcuA1 TYR 56 HD2 0.07 0.06 -0.16 -0.04 7.15 7.08 3hcuA1 TYR 56 HE2 0.02 0.07 -0.00 -0.04 6.85 6.90 3hcuA1 ASP 57 H 0.08 0.28 0.04 -0.55 8.40 8.26 3hcuA1 ASP 57 HA 0.10 0.08 0.56 -0.75 4.63 4.62 3hcuA1 ASP 57 HB2 0.05 0.04 0.06 -0.04 2.71 2.81 3hcuA1 ASP 57 HB3 0.04 0.00 0.23 -0.04 2.70 2.93 3hcuA1 VAL 58 H 0.11 0.40 0.17 -0.55 8.24 8.37 3hcuA1 VAL 58 HA -0.03 0.16 0.70 -0.75 4.13 4.20 3hcuA1 VAL 58 HB -0.22 0.08 0.06 -0.04 2.12 2.00 3hcuA1 VAL 58 HG13 -0.01 -0.04 -0.34 -0.04 0.97 0.53 3hcuA1 VAL 58 HG23 -0.59 -0.01 -0.27 -0.04 0.95 0.05 3hcuA1 GLU 59 H -0.09 0.20 0.13 -0.55 8.60 8.29 3hcuA1 GLU 59 HA 0.04 0.12 0.73 -0.75 4.29 4.42 3hcuA1 GLU 59 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 3hcuA1 GLU 59 HB3 -0.05 -0.04 0.11 -0.04 1.99 1.97 3hcuA1 GLU 59 HG2 0.01 0.01 -0.42 -0.04 2.34 1.89 3hcuA1 GLU 59 HG3 0.04 0.02 -0.04 -0.04 2.34 2.31 3hcuA1 PHE 60 H 0.23 0.14 0.20 -0.55 8.34 8.36 3hcuA1 PHE 60 HA -0.00 0.24 0.87 -0.75 4.62 4.96 3hcuA1 PHE 60 HB2 0.02 -0.25 0.24 -0.04 3.15 3.12 3hcuA1 PHE 60 HB3 0.01 0.23 -0.07 -0.04 3.06 3.20 3hcuA1 PHE 60 HD2 0.01 0.07 0.00 -0.04 7.28 7.32 3hcuA1 PHE 60 HE2 -0.03 0.05 0.05 -0.04 7.38 7.41 3hcuA1 PHE 60 HZ -0.11 -0.04 -0.00 -0.04 7.32 7.13 3hcuA1 ASP 61 H 0.05 0.44 0.03 -0.55 8.40 8.37 3hcuA1 ASP 61 HA 0.07 -0.04 0.52 -0.75 4.63 4.42 3hcuA1 ASP 61 HB2 0.02 -0.01 -0.09 -0.04 2.71 2.59 3hcuA1 ASP 61 HB3 0.01 -0.04 -0.20 -0.04 2.70 2.43 3hcuA1 PRO 62 HA 0.04 0.05 0.33 -0.51 4.44 4.35 3hcuA1 PRO 62 HB2 0.05 0.08 -0.05 -0.04 2.28 2.31 3hcuA1 PRO 62 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 3hcuA1 PRO 62 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 3hcuA1 PRO 62 HG3 0.03 0.01 0.10 -0.04 2.03 2.12 3hcuA1 PRO 62 HD2 0.06 0.02 0.12 -0.04 3.68 3.83 3hcuA1 PRO 62 HD3 0.03 0.12 0.50 -0.04 3.65 4.27 3hcuA1 PRO 63 HA 0.12 0.33 0.58 -0.51 4.44 4.97 3hcuA1 PRO 63 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 3hcuA1 PRO 63 HB3 0.05 -0.00 0.15 -0.04 2.02 2.18 3hcuA1 PRO 63 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 3hcuA1 PRO 63 HG3 0.04 0.06 0.13 -0.04 2.03 2.22 3hcuA1 PRO 63 HD2 0.03 0.07 0.17 -0.04 3.68 3.91 3hcuA1 PRO 63 HD3 0.04 0.05 0.21 -0.04 3.65 3.91 3hcuA1 LEU 64 H 0.09 0.06 0.21 -0.55 8.37 8.18 3hcuA1 LEU 64 HA -0.18 0.05 0.44 -0.75 4.35 3.91 3hcuA1 LEU 64 HB2 -0.57 0.02 0.13 -0.04 1.64 1.18 3hcuA1 LEU 64 HB3 -0.06 -0.01 0.10 -0.04 1.64 1.63 3hcuA1 LEU 64 HG -0.12 0.06 -0.43 -0.04 1.64 1.11 3hcuA1 LEU 64 HD13 -0.46 -0.03 -0.01 -0.04 0.93 0.38 3hcuA1 LEU 64 HD23 -0.12 0.01 -0.19 -0.04 0.89 0.56 3hcuA1 GLU 65 H -0.04 0.11 0.16 -0.55 8.60 8.28 3hcuA1 GLU 65 HA -0.06 0.16 0.63 -0.75 4.29 4.26 3hcuA1 GLU 65 HB2 -0.21 -0.07 0.13 -0.04 2.09 1.90 3hcuA1 GLU 65 HB3 -0.16 -0.05 0.08 -0.04 1.99 1.82 3hcuA1 GLU 65 HG2 -0.04 0.12 -0.02 -0.04 2.34 2.36 3hcuA1 GLU 65 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 3hcuA1 SER 66 H -0.07 0.20 0.14 -0.55 8.46 8.19 3hcuA1 SER 66 HA -0.04 0.10 0.23 -0.75 4.49 4.02 3hcuA1 SER 66 HB2 -0.03 0.06 0.08 -0.04 3.95 4.01 3hcuA1 SER 66 HB3 -0.04 0.04 0.13 -0.04 3.93 4.01 3hcuA1 LYS 67 H -0.20 0.03 -0.41 -0.55 8.42 7.28 3hcuA1 LYS 67 HA -0.13 0.14 0.50 -0.75 4.32 4.07 3hcuA1 LYS 67 HB2 -0.26 0.03 0.05 -0.04 1.87 1.64 3hcuA1 LYS 67 HB3 -0.21 0.01 0.06 -0.04 1.79 1.61 3hcuA1 LYS 67 HG2 -0.43 -0.09 -0.02 -0.04 1.46 0.87 3hcuA1 LYS 67 HG3 -1.12 0.03 -0.10 -0.04 1.46 0.23 3hcuA1 LYS 67 HD2 -0.42 0.00 -0.05 -0.04 1.69 1.18 3hcuA1 LYS 67 HD3 -0.27 0.02 -0.01 -0.04 1.68 1.38 3hcuA1 LYS 67 HE2 -0.86 -0.00 -0.03 -0.04 2.99 2.05 3hcuA1 LYS 67 HE3 -0.23 0.02 -0.02 -0.04 2.99 2.71 3hcuA1 TYR 68 H -0.18 0.38 -0.20 -0.55 8.29 7.74 3hcuA1 TYR 68 HA -0.05 0.12 0.65 -0.75 4.56 4.53 3hcuA1 TYR 68 HB2 -0.16 0.11 0.08 -0.04 3.06 3.05 3hcuA1 TYR 68 HB3 -0.11 -0.10 0.20 -0.04 2.98 2.93 3hcuA1 TYR 68 HD2 -0.09 0.02 -0.02 -0.04 7.15 7.02 3hcuA1 TYR 68 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.73 3hcuA1 GLU 69 H -0.01 0.37 -0.54 -0.55 8.60 7.88 3hcuA1 GLU 69 HA 0.03 0.15 0.61 -0.75 4.29 4.33 3hcuA1 GLU 69 HB2 -0.00 -0.04 -0.17 -0.04 2.09 1.84 3hcuA1 GLU 69 HB3 -0.00 0.13 -0.00 -0.04 1.99 2.07 3hcuA1 GLU 69 HG2 0.03 0.06 -0.45 -0.04 2.34 1.94 3hcuA1 GLU 69 HG3 0.04 -0.04 -0.33 -0.04 2.34 1.97 3hcuA1 CYS 70 H 0.06 0.52 0.17 -0.55 8.50 8.70 3hcuA1 CYS 70 HA 0.04 0.26 0.56 -0.75 4.58 4.68 3hcuA1 CYS 70 HB2 0.10 0.04 0.00 -0.04 2.97 3.07 3hcuA1 CYS 70 HB3 0.09 -0.11 0.18 -0.04 2.97 3.09 3hcuA1 PRO 71 HA 0.06 0.13 0.41 -0.51 4.44 4.53 3hcuA1 PRO 71 HB2 0.28 -0.04 0.02 -0.04 2.28 2.51 3hcuA1 PRO 71 HB3 0.08 0.07 0.08 -0.04 2.02 2.21 3hcuA1 PRO 71 HG2 -0.21 -0.01 0.14 -0.04 2.03 1.90 3hcuA1 PRO 71 HG3 -0.05 0.11 0.13 -0.04 2.03 2.19 3hcuA1 PRO 71 HD2 0.01 -0.05 0.34 -0.04 3.68 3.94 3hcuA1 PRO 71 HD3 -0.13 0.37 0.43 -0.04 3.65 4.28 3hcuA1 ILE 72 H 0.25 -0.03 -0.22 -0.55 8.25 7.71 3hcuA1 ILE 72 HA 0.08 0.26 0.62 -0.75 4.18 4.39 3hcuA1 ILE 72 HB 0.12 -0.16 0.02 -0.04 1.89 1.83 3hcuA1 ILE 72 HG12 0.04 0.11 -0.07 -0.04 1.49 1.53 3hcuA1 ILE 72 HG13 0.25 -0.09 -0.06 -0.04 1.21 1.26 3hcuA1 ILE 72 HG23 0.01 0.04 -0.10 -0.04 0.93 0.84 3hcuA1 ILE 72 HD13 -0.25 -0.01 -0.13 -0.04 0.88 0.44 3hcuA1 CYS 73 H 0.09 -0.10 -0.10 -0.55 8.50 7.84 3hcuA1 CYS 73 HA 0.04 0.35 0.99 -0.75 4.58 5.22 3hcuA1 CYS 73 HB2 0.04 0.13 0.10 -0.04 2.97 3.19 3hcuA1 CYS 73 HB3 0.04 -0.01 -0.09 -0.04 2.97 2.88 3hcuA1 LEU 74 H 0.07 0.41 0.01 -0.55 8.37 8.31 3hcuA1 LEU 74 HA 0.05 0.10 0.28 -0.75 4.35 4.03 3hcuA1 LEU 74 HB2 0.04 0.17 -0.31 -0.04 1.64 1.50 3hcuA1 LEU 74 HB3 0.04 -0.05 0.19 -0.04 1.64 1.79 3hcuA1 LEU 74 HG 0.03 -0.05 -0.03 -0.04 1.64 1.56 3hcuA1 LEU 74 HD13 0.05 0.05 -0.14 -0.04 0.93 0.85 3hcuA1 LEU 74 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.76 3hcuA1 MET 75 H 0.08 -0.06 -0.16 -0.55 8.47 7.78 3hcuA1 MET 75 HA 0.12 0.26 0.77 -0.75 4.52 4.92 3hcuA1 MET 75 HB2 0.09 -0.17 -0.13 -0.04 2.15 1.89 3hcuA1 MET 75 HB3 0.15 0.09 -0.30 -0.04 2.03 1.94 3hcuA1 MET 75 HG2 0.06 0.20 -0.39 -0.04 2.63 2.46 3hcuA1 MET 75 HG3 0.06 -0.02 -0.24 -0.04 2.56 2.32 3hcuA1 MET 75 HE3 0.05 0.02 -0.04 -0.04 2.10 2.08 3hcuA1 ALA 76 H 0.28 0.35 0.19 -0.55 8.40 8.67 3hcuA1 ALA 76 HA 0.03 0.26 0.54 -0.75 4.34 4.41 3hcuA1 ALA 76 HB3 0.09 0.00 0.13 -0.04 1.41 1.60 3hcuA1 LEU 77 H 0.09 0.61 0.26 -0.55 8.37 8.78 3hcuA1 LEU 77 HA 0.10 -0.10 0.24 -0.75 4.35 3.84 3hcuA1 LEU 77 HB2 0.07 -0.03 0.06 -0.04 1.64 1.70 3hcuA1 LEU 77 HB3 0.09 -0.03 -0.19 -0.04 1.64 1.47 3hcuA1 LEU 77 HG 0.09 0.28 -0.23 -0.04 1.64 1.74 3hcuA1 LEU 77 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 3hcuA1 LEU 77 HD23 0.05 0.01 -0.47 -0.04 0.89 0.44 3hcuA1 ARG 78 H 0.04 0.08 0.16 -0.55 8.46 8.19 3hcuA1 ARG 78 HA 0.09 0.15 0.81 -0.75 4.34 4.64 3hcuA1 ARG 78 HB2 -0.45 0.01 0.07 -0.04 1.90 1.49 3hcuA1 ARG 78 HB3 -0.13 -0.03 0.20 -0.04 1.80 1.79 3hcuA1 ARG 78 HG2 -0.15 -0.06 -0.17 -0.04 1.67 1.24 3hcuA1 ARG 78 HG3 -0.66 -0.00 -0.02 -0.04 1.67 0.95 3hcuA1 ARG 78 HD2 -0.14 -0.02 0.04 -0.04 3.22 3.06 3hcuA1 ARG 78 HD3 -0.17 -0.06 -0.03 -0.04 3.22 2.92 3hcuA1 GLU 79 H 0.11 0.22 0.12 -0.55 8.60 8.50 3hcuA1 GLU 79 HA 0.05 0.07 0.33 -0.75 4.29 3.99 3hcuA1 GLU 79 HB2 0.00 0.01 -0.32 -0.04 2.09 1.74 3hcuA1 GLU 79 HB3 0.03 -0.11 0.41 -0.04 1.99 2.28 3hcuA1 GLU 79 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 3hcuA1 GLU 79 HG3 0.03 0.03 0.05 -0.04 2.34 2.40 3hcuA1 ALA 80 H 0.07 0.08 -0.09 -0.55 8.40 7.92 3hcuA1 ALA 80 HA 0.09 0.20 0.34 -0.75 4.34 4.21 3hcuA1 ALA 80 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 3hcuA1 VAL 81 H 0.11 0.41 0.33 -0.55 8.24 8.55 3hcuA1 VAL 81 HA 0.12 0.19 0.87 -0.75 4.13 4.55 3hcuA1 VAL 81 HB 0.13 0.01 -0.18 -0.04 2.12 2.04 3hcuA1 VAL 81 HG13 0.07 0.05 -0.22 -0.04 0.97 0.83 3hcuA1 VAL 81 HG23 0.16 -0.01 -0.22 -0.04 0.95 0.84 3hcuA1 GLN 82 H 0.19 0.67 0.27 -0.55 8.47 9.05 3hcuA1 GLN 82 HA 0.09 0.36 1.13 -0.75 4.36 5.19 3hcuA1 GLN 82 HB2 0.05 -0.11 -0.14 -0.04 2.15 1.91 3hcuA1 GLN 82 HB3 0.02 -0.00 -0.05 -0.04 2.02 1.95 3hcuA1 GLN 82 HG2 -0.04 0.02 -0.14 -0.04 2.40 2.20 3hcuA1 GLN 82 HG3 -0.03 0.01 -0.31 -0.04 2.39 2.02 3hcuA1 GLN 82 HE21 -0.08 -0.02 -0.06 -0.04 6.97 6.76 3hcuA1 GLN 82 HE22 -0.01 -0.09 -0.12 -0.04 7.69 7.43 3hcuA1 THR 83 H 0.13 0.51 0.28 -0.55 8.28 8.65 3hcuA1 THR 83 HA 0.22 0.44 0.81 -0.75 4.39 5.11 3hcuA1 THR 83 HB 0.19 0.07 0.13 -0.04 4.32 4.66 3hcuA1 THR 83 HG23 0.36 0.05 -0.06 -0.04 1.22 1.52 3hcuA1 PRO 84 HA -0.04 0.08 0.44 -0.51 4.44 4.41 3hcuA1 PRO 84 HB2 0.08 0.01 0.10 -0.04 2.28 2.43 3hcuA1 PRO 84 HB3 0.08 0.02 0.12 -0.04 2.02 2.19 3hcuA1 PRO 84 HG2 0.14 0.10 0.16 -0.04 2.03 2.39 3hcuA1 PRO 84 HG3 0.31 0.02 0.16 -0.04 2.03 2.47 3hcuA1 PRO 84 HD2 0.14 0.04 0.28 -0.04 3.68 4.10 3hcuA1 PRO 84 HD3 0.24 0.71 0.42 -0.04 3.65 4.99 3hcuA1 CYS 85 H 0.11 0.09 -0.29 -0.55 8.50 7.86 3hcuA1 CYS 85 HA 0.04 0.14 0.45 -0.75 4.58 4.46 3hcuA1 CYS 85 HB2 0.20 0.02 0.09 -0.04 2.97 3.25 3hcuA1 CYS 85 HB3 0.10 0.05 0.05 -0.04 2.97 3.12 3hcuA1 GLY 86 H -0.00 0.73 -0.58 -0.55 8.43 8.03 3hcuA1 GLY 86 HA2 -0.12 0.04 0.25 -0.51 4.01 3.67 3hcuA1 GLY 86 HA3 -0.19 0.10 0.45 -0.51 4.01 3.86 3hcuA1 HIS 87 H 0.10 -0.02 -0.07 -0.55 8.41 7.88 3hcuA1 HIS 87 HA -0.14 0.26 0.96 -0.75 4.63 4.95 3hcuA1 HIS 87 HB2 -0.01 -0.11 0.01 -0.04 3.26 3.11 3hcuA1 HIS 87 HB3 -0.38 0.07 0.06 -0.04 3.20 2.91 3hcuA1 HIS 87 HD2 -0.09 0.03 0.02 -0.04 6.97 6.89 3hcuA1 HIS 87 HE1 0.00 0.05 -0.07 -0.04 7.75 7.69 3hcuA1 ARG 88 H -0.24 0.24 0.25 -0.55 8.46 8.15 3hcuA1 ARG 88 HA -0.07 0.39 1.14 -0.75 4.34 5.04 3hcuA1 ARG 88 HB2 -0.09 0.10 0.11 -0.04 1.90 1.99 3hcuA1 ARG 88 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.78 3hcuA1 ARG 88 HG2 -0.01 -0.02 -0.13 -0.04 1.67 1.47 3hcuA1 ARG 88 HG3 -0.08 0.01 -0.10 -0.04 1.67 1.45 3hcuA1 ARG 88 HD2 -0.02 0.14 0.04 -0.04 3.22 3.33 3hcuA1 ARG 88 HD3 0.07 -0.04 -0.01 -0.04 3.22 3.20 3hcuA1 PHE 89 H 0.10 0.47 0.32 -0.55 8.34 8.67 3hcuA1 PHE 89 HA 0.05 0.10 0.70 -0.75 4.62 4.72 3hcuA1 PHE 89 HB2 0.04 0.04 -0.14 -0.04 3.15 3.05 3hcuA1 PHE 89 HB3 0.03 -0.11 0.10 -0.04 3.06 3.04 3hcuA1 PHE 89 HD2 0.05 -0.07 -0.09 -0.04 7.28 7.13 3hcuA1 PHE 89 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.29 3hcuA1 PHE 89 HZ -0.03 -0.15 -0.03 -0.04 7.32 7.07 3hcuA1 CYS 90 H 0.21 0.09 0.15 -0.55 8.50 8.39 3hcuA1 CYS 90 HA 0.09 0.14 0.53 -0.75 4.58 4.58 3hcuA1 CYS 90 HB2 0.06 -0.17 0.11 -0.04 2.97 2.92 3hcuA1 CYS 90 HB3 0.02 0.28 0.13 -0.04 2.97 3.36 3hcuA1 LYS 91 H 0.06 0.62 0.11 -0.55 8.42 8.66 3hcuA1 LYS 91 HA 0.06 0.00 0.31 -0.75 4.32 3.94 3hcuA1 LYS 91 HB2 0.04 0.22 0.17 -0.04 1.87 2.27 3hcuA1 LYS 91 HB3 0.02 -0.02 0.21 -0.04 1.79 1.96 3hcuA1 LYS 91 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.39 3hcuA1 LYS 91 HG3 0.01 -0.04 -0.32 -0.04 1.46 1.07 3hcuA1 LYS 91 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 3hcuA1 LYS 91 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 3hcuA1 LYS 91 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 3hcuA1 LYS 91 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 3hcuA1 ALA 92 H 0.01 0.16 -0.30 -0.55 8.40 7.72 3hcuA1 ALA 92 HA -0.01 0.10 0.48 -0.75 4.34 4.16 3hcuA1 ALA 92 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 3hcuA1 CYS 93 H 0.03 0.39 -0.21 -0.55 8.50 8.16 3hcuA1 CYS 93 HA -0.02 0.22 0.68 -0.75 4.58 4.71 3hcuA1 CYS 93 HB2 0.09 -0.11 0.18 -0.04 2.97 3.09 3hcuA1 CYS 93 HB3 0.02 0.01 -0.01 -0.04 2.97 2.95 3hcuA1 ILE 94 H -0.03 0.41 -0.06 -0.55 8.25 8.02 3hcuA1 ILE 94 HA -0.38 0.11 0.43 -0.75 4.18 3.58 3hcuA1 ILE 94 HB -0.28 -0.06 -0.03 -0.04 1.89 1.49 3hcuA1 ILE 94 HG12 -0.20 0.02 -0.11 -0.04 1.49 1.16 3hcuA1 ILE 94 HG13 -0.23 0.01 -0.04 -0.04 1.21 0.91 3hcuA1 ILE 94 HG23 0.01 0.04 -0.20 -0.04 0.93 0.74 3hcuA1 ILE 94 HD13 -1.38 0.00 0.00 -0.04 0.88 -0.53 3hcuA1 ILE 95 H -0.05 0.27 -0.38 -0.55 8.25 7.53 3hcuA1 ILE 95 HA -0.06 0.05 0.46 -0.75 4.18 3.88 3hcuA1 ILE 95 HB -0.03 0.09 0.06 -0.04 1.89 1.96 3hcuA1 ILE 95 HG12 -0.02 0.37 0.17 -0.04 1.49 1.97 3hcuA1 ILE 95 HG13 -0.02 -0.03 0.01 -0.04 1.21 1.13 3hcuA1 ILE 95 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.78 3hcuA1 ILE 95 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.77 3hcuA1 LYS 96 H -0.05 0.30 -0.30 -0.55 8.42 7.81 3hcuA1 LYS 96 HA -0.03 0.03 0.37 -0.75 4.32 3.94 3hcuA1 LYS 96 HB2 -0.02 0.06 0.15 -0.04 1.87 2.01 3hcuA1 LYS 96 HB3 -0.04 0.09 0.14 -0.04 1.79 1.95 3hcuA1 LYS 96 HG2 -0.02 0.02 -0.17 -0.04 1.46 1.25 3hcuA1 LYS 96 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 3hcuA1 LYS 96 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 3hcuA1 LYS 96 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 3hcuA1 LYS 96 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3hcuA1 LYS 96 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3hcuA1 SER 97 H -0.10 0.25 -0.41 -0.55 8.46 7.66 3hcuA1 SER 97 HA -0.05 0.13 0.47 -0.75 4.49 4.29 3hcuA1 SER 97 HB2 -0.14 0.02 0.06 -0.04 3.95 3.84 3hcuA1 SER 97 HB3 -0.21 0.01 0.09 -0.04 3.93 3.78 3hcuA1 ILE 98 H -0.08 0.37 -0.23 -0.55 8.25 7.76 3hcuA1 ILE 98 HA 0.02 0.47 0.56 -0.75 4.18 4.48 3hcuA1 ILE 98 HB -0.08 0.07 0.21 -0.04 1.89 2.06 3hcuA1 ILE 98 HG12 -0.06 -0.13 0.02 -0.04 1.49 1.29 3hcuA1 ILE 98 HG13 -0.10 0.16 0.06 -0.04 1.21 1.28 3hcuA1 ILE 98 HG23 -0.20 -0.07 -0.14 -0.04 0.93 0.48 3hcuA1 ILE 98 HD13 -0.09 -0.06 -0.26 -0.04 0.88 0.43 3hcuA1 ARG 99 H -0.02 0.59 -0.15 -0.55 8.46 8.33 3hcuA1 ARG 99 HA 0.07 0.01 0.45 -0.75 4.34 4.11 3hcuA1 ARG 99 HB2 -0.01 0.10 0.07 -0.04 1.90 2.02 3hcuA1 ARG 99 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 3hcuA1 ARG 99 HG2 0.00 -0.06 0.02 -0.04 1.67 1.59 3hcuA1 ARG 99 HG3 -0.03 0.00 0.05 -0.04 1.67 1.65 3hcuA1 ARG 99 HD2 -0.02 0.02 -0.12 -0.04 3.22 3.07 3hcuA1 ARG 99 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3hcuA1 ASP 100 H 0.00 0.28 -0.53 -0.55 8.40 7.61 3hcuA1 ASP 100 HA 0.01 0.10 0.60 -0.75 4.63 4.58 3hcuA1 ASP 100 HB2 -0.00 -0.02 0.24 -0.04 2.71 2.88 3hcuA1 ASP 100 HB3 -0.00 0.02 0.08 -0.04 2.70 2.75 3hcuA1 ALA 101 H 0.01 -0.32 0.06 -0.55 8.40 7.60 3hcuA1 ALA 101 HA -0.01 0.02 0.49 -0.75 4.34 4.08 3hcuA1 ALA 101 HB3 -0.02 0.15 0.10 -0.04 1.41 1.60 3hcuA1 GLY 102 H 0.03 -0.09 0.14 -0.55 8.43 7.96 3hcuA1 GLY 102 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 3hcuA1 GLY 102 HA3 -0.00 0.22 0.91 -0.51 4.01 4.63 3hcuA1 HIS 103 H 0.01 0.17 0.08 -0.55 8.41 8.12 3hcuA1 HIS 103 HA -0.02 0.16 0.78 -0.75 4.63 4.80 3hcuA1 HIS 103 HB2 -0.01 0.05 0.23 -0.04 3.26 3.50 3hcuA1 HIS 103 HB3 -0.00 -0.17 0.27 -0.04 3.20 3.25 3hcuA1 HIS 103 HD2 -0.00 -0.01 0.06 -0.04 6.97 6.97 3hcuA1 HIS 103 HE1 -0.01 0.08 -0.02 -0.04 7.75 7.75 3hcuA1 LYS 104 H 0.04 0.53 -0.68 -0.55 8.42 7.76 3hcuA1 LYS 104 HA 0.04 0.18 0.58 -0.75 4.32 4.36 3hcuA1 LYS 104 HB2 0.01 -0.06 -0.33 -0.04 1.87 1.45 3hcuA1 LYS 104 HB3 0.02 0.03 -0.30 -0.04 1.79 1.50 3hcuA1 LYS 104 HG2 0.01 -0.16 -0.25 -0.04 1.46 1.02 3hcuA1 LYS 104 HG3 -0.00 0.03 -0.32 -0.04 1.46 1.13 3hcuA1 LYS 104 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 3hcuA1 LYS 104 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 3hcuA1 LYS 104 HE2 -0.01 0.09 0.08 -0.04 2.99 3.12 3hcuA1 LYS 104 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 3hcuA1 CYS 105 H 0.03 0.66 0.02 -0.55 8.50 8.66 3hcuA1 CYS 105 HA 0.00 0.17 0.59 -0.75 4.58 4.59 3hcuA1 CYS 105 HB2 0.11 0.08 0.02 -0.04 2.97 3.13 3hcuA1 CYS 105 HB3 0.04 -0.08 0.10 -0.04 2.97 2.99 3hcuA1 PRO 106 HA -0.01 0.13 0.35 -0.51 4.44 4.40 3hcuA1 PRO 106 HB2 0.04 0.07 -0.04 -0.04 2.28 2.30 3hcuA1 PRO 106 HB3 -0.05 0.10 0.05 -0.04 2.02 2.08 3hcuA1 PRO 106 HG2 0.30 -0.02 0.01 -0.04 2.03 2.28 3hcuA1 PRO 106 HG3 -0.30 0.03 0.01 -0.04 2.03 1.73 3hcuA1 PRO 106 HD2 -0.09 0.01 0.18 -0.04 3.68 3.74 3hcuA1 PRO 106 HD3 -0.23 0.27 0.17 -0.04 3.65 3.82 3hcuA1 VAL 107 H 0.07 0.03 -0.34 -0.55 8.24 7.45 3hcuA1 VAL 107 HA -0.04 0.16 0.38 -0.75 4.13 3.88 3hcuA1 VAL 107 HB -0.74 -0.05 -0.04 -0.04 2.12 1.25 3hcuA1 VAL 107 HG13 -0.21 0.02 -0.00 -0.04 0.97 0.73 3hcuA1 VAL 107 HG23 -0.03 -0.00 0.01 -0.04 0.95 0.88 3hcuA1 ASP 108 H -0.06 0.12 -0.27 -0.55 8.40 7.65 3hcuA1 ASP 108 HA -0.02 0.21 0.59 -0.75 4.63 4.65 3hcuA1 ASP 108 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 3hcuA1 ASP 108 HB3 -0.04 0.13 -0.20 -0.04 2.70 2.56 3hcuA1 ASN 109 H -0.01 0.44 0.05 -0.55 8.53 8.47 3hcuA1 ASN 109 HA 0.00 0.05 0.21 -0.75 4.76 4.26 3hcuA1 ASN 109 HB2 0.00 0.15 -0.33 -0.04 2.88 2.67 3hcuA1 ASN 109 HB3 0.00 -0.04 0.15 -0.04 2.79 2.86 3hcuA1 ASN 109 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 3hcuA1 ASN 109 HD22 -0.00 -0.01 -0.08 -0.04 7.74 7.61 3hcuA1 GLU 110 H 0.01 -0.05 -0.51 -0.55 8.60 7.51 3hcuA1 GLU 110 HA 0.02 0.11 0.54 -0.75 4.29 4.21 3hcuA1 GLU 110 HB2 0.03 0.05 0.01 -0.04 2.09 2.14 3hcuA1 GLU 110 HB3 0.05 -0.08 -0.01 -0.04 1.99 1.91 3hcuA1 GLU 110 HG2 0.04 -0.00 0.07 -0.04 2.34 2.40 3hcuA1 GLU 110 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 3hcuA1 ILE 111 H 0.03 0.10 0.19 -0.55 8.25 8.02 3hcuA1 ILE 111 HA 0.04 0.16 0.48 -0.75 4.18 4.11 3hcuA1 ILE 111 HB 0.04 -0.02 0.08 -0.04 1.89 1.95 3hcuA1 ILE 111 HG12 0.03 -0.04 0.18 -0.04 1.49 1.62 3hcuA1 ILE 111 HG13 0.03 -0.00 0.07 -0.04 1.21 1.27 3hcuA1 ILE 111 HG23 0.05 0.00 -0.03 -0.04 0.93 0.92 3hcuA1 ILE 111 HD13 0.02 0.01 0.05 -0.04 0.88 0.93 3hcuA1 LEU 112 H 0.06 0.61 0.09 -0.55 8.37 8.58 3hcuA1 LEU 112 HA 0.06 0.22 1.07 -0.75 4.35 4.94 3hcuA1 LEU 112 HB2 0.04 -0.03 -0.37 -0.04 1.64 1.24 3hcuA1 LEU 112 HB3 0.02 -0.08 -0.34 -0.04 1.64 1.20 3hcuA1 LEU 112 HG 0.00 0.04 -0.45 -0.04 1.64 1.18 3hcuA1 LEU 112 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.93 3hcuA1 LEU 112 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.65 3hcuA1 LEU 113 H -0.02 0.04 0.01 -0.55 8.37 7.86 3hcuA1 LEU 113 HA -0.18 -0.04 0.42 -0.75 4.35 3.80 3hcuA1 LEU 113 HB2 0.01 -0.02 -0.36 -0.04 1.64 1.22 3hcuA1 LEU 113 HB3 -0.00 0.33 0.33 -0.04 1.64 2.26 3hcuA1 LEU 113 HG -0.02 0.01 0.02 -0.04 1.64 1.60 3hcuA1 LEU 113 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 3hcuA1 LEU 113 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 3hcuA1 GLU 114 H -0.20 0.15 0.11 -0.55 8.60 8.11 3hcuA1 GLU 114 HA -0.07 0.11 0.26 -0.75 4.29 3.83 3hcuA1 GLU 114 HB2 -0.15 0.01 0.11 -0.04 2.09 2.02 3hcuA1 GLU 114 HB3 -0.10 0.02 0.03 -0.04 1.99 1.90 3hcuA1 GLU 114 HG2 -0.06 0.02 -0.04 -0.04 2.34 2.23 3hcuA1 GLU 114 HG3 -0.06 -0.01 0.05 -0.04 2.34 2.28 3hcuA1 ASN 115 H -0.06 0.08 -0.26 -0.55 8.53 7.74 3hcuA1 ASN 115 HA -0.08 0.15 0.61 -0.75 4.76 4.69 3hcuA1 ASN 115 HB2 -0.06 0.03 0.14 -0.04 2.88 2.94 3hcuA1 ASN 115 HB3 -0.05 -0.06 0.06 -0.04 2.79 2.70 3hcuA1 ASN 115 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.95 3hcuA1 ASN 115 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.69 3hcuA1 GLN 116 H -0.04 0.29 -0.69 -0.55 8.47 7.49 3hcuA1 GLN 116 HA -0.15 0.17 0.82 -0.75 4.36 4.44 3hcuA1 GLN 116 HB2 0.06 0.30 0.13 -0.04 2.15 2.59 3hcuA1 GLN 116 HB3 0.18 -0.09 0.25 -0.04 2.02 2.31 3hcuA1 GLN 116 HG2 0.06 -0.00 -0.04 -0.04 2.40 2.38 3hcuA1 GLN 116 HG3 0.00 -0.17 -0.41 -0.04 2.39 1.78 3hcuA1 GLN 116 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 3hcuA1 GLN 116 HE22 0.03 -0.05 -0.05 -0.04 7.69 7.58 3hcuA1 LEU 117 H -0.10 0.23 -0.24 -0.55 8.37 7.71 3hcuA1 LEU 117 HA 0.17 0.23 0.79 -0.75 4.35 4.78 3hcuA1 LEU 117 HB2 -0.00 0.03 0.14 -0.04 1.64 1.76 3hcuA1 LEU 117 HB3 0.07 -0.07 -0.07 -0.04 1.64 1.54 3hcuA1 LEU 117 HG -0.00 0.09 -0.12 -0.04 1.64 1.57 3hcuA1 LEU 117 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 3hcuA1 LEU 117 HD23 0.09 0.02 -0.27 -0.04 0.89 0.69 3hcuA1 PHE 118 H 0.55 0.72 0.18 -0.55 8.34 9.23 3hcuA1 PHE 118 HA 0.03 0.19 0.74 -0.75 4.62 4.82 3hcuA1 PHE 118 HB2 0.03 -0.06 0.06 -0.04 3.15 3.14 3hcuA1 PHE 118 HB3 0.03 0.04 0.00 -0.04 3.06 3.09 3hcuA1 PHE 118 HD2 0.03 0.13 -0.04 -0.04 7.28 7.35 3hcuA1 PHE 118 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 3hcuA1 PHE 118 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.27 3hcuA1 PRO 119 HA 0.09 0.20 0.55 -0.51 4.44 4.77 3hcuA1 PRO 119 HB2 0.08 -0.07 0.14 -0.04 2.28 2.39 3hcuA1 PRO 119 HB3 0.06 0.03 0.06 -0.04 2.02 2.13 3hcuA1 PRO 119 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 3hcuA1 PRO 119 HG3 0.03 0.08 0.07 -0.04 2.03 2.18 3hcuA1 PRO 119 HD2 0.09 0.06 0.24 -0.04 3.68 4.02 3hcuA1 PRO 119 HD3 0.00 0.29 0.30 -0.04 3.65 4.21 3hcuA1 ASP 120 H 0.10 0.79 0.05 -0.55 8.40 8.79 3hcuA1 ASP 120 HA 0.13 0.17 0.74 -0.75 4.63 4.92 3hcuA1 ASP 120 HB2 0.09 0.09 -0.24 -0.04 2.71 2.61 3hcuA1 ASP 120 HB3 0.09 -0.10 0.02 -0.04 2.70 2.67 3hcuA1 ASN 121 H 0.16 0.49 -0.20 -0.55 8.53 8.42 3hcuA1 ASN 121 HA 0.04 0.05 0.39 -0.75 4.76 4.50 3hcuA1 ASN 121 HB2 0.11 0.03 0.04 -0.04 2.88 3.01 3hcuA1 ASN 121 HB3 -0.03 0.03 0.02 -0.04 2.79 2.76 3hcuA1 ASN 121 HD21 0.08 0.03 0.02 -0.04 7.03 7.12 3hcuA1 ASN 121 HD22 0.13 0.02 0.04 -0.04 7.74 7.90 3hcuA1 PHE 122 H 0.46 0.12 -0.23 -0.55 8.34 8.14 3hcuA1 PHE 122 HA 0.01 0.15 0.52 -0.75 4.62 4.54 3hcuA1 PHE 122 HB2 0.03 -0.03 0.06 -0.04 3.15 3.17 3hcuA1 PHE 122 HB3 0.03 0.05 -0.03 -0.04 3.06 3.07 3hcuA1 PHE 122 HD2 0.02 -0.05 0.00 -0.04 7.28 7.21 3hcuA1 PHE 122 HE2 0.01 0.03 -0.01 -0.04 7.38 7.36 3hcuA1 PHE 122 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 3hcuA1 ALA 123 H 0.19 0.09 -0.19 -0.55 8.40 7.93 3hcuA1 ALA 123 HA 0.04 0.07 0.39 -0.75 4.34 4.08 3hcuA1 ALA 123 HB3 0.11 0.04 0.04 -0.04 1.41 1.56 3hcuA1 LYS 124 H 0.03 0.58 -0.07 -0.55 8.42 8.41 3hcuA1 LYS 124 HA -0.01 0.02 0.44 -0.75 4.32 4.01 3hcuA1 LYS 124 HB2 0.04 -0.02 0.09 -0.04 1.87 1.94 3hcuA1 LYS 124 HB3 0.01 0.06 0.11 -0.04 1.79 1.93 3hcuA1 LYS 124 HG2 -0.00 0.05 -0.19 -0.04 1.46 1.27 3hcuA1 LYS 124 HG3 0.04 -0.09 0.08 -0.04 1.46 1.44 3hcuA1 LYS 124 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 3hcuA1 LYS 124 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 3hcuA1 LYS 124 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 3hcuA1 LYS 124 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 3hcuA1 ARG 125 H -0.03 0.38 -0.34 -0.55 8.46 7.91 3hcuA1 ARG 125 HA -0.06 0.03 0.38 -0.75 4.34 3.94 3hcuA1 ARG 125 HB2 -0.09 0.32 0.25 -0.04 1.90 2.33 3hcuA1 ARG 125 HB3 -0.08 0.03 0.05 -0.04 1.80 1.76 3hcuA1 ARG 125 HG2 -0.08 -0.01 -0.01 -0.04 1.67 1.52 3hcuA1 ARG 125 HG3 -0.07 -0.04 0.06 -0.04 1.67 1.58 3hcuA1 ARG 125 HD2 -0.11 -0.02 0.00 -0.04 3.22 3.04 3hcuA1 ARG 125 HD3 -0.11 -0.01 0.03 -0.04 3.22 3.09 3hcuA1 GLU 126 H -0.07 0.48 -0.05 -0.55 8.60 8.42 3hcuA1 GLU 126 HA -0.05 0.11 0.62 -0.75 4.29 4.21 3hcuA1 GLU 126 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 3hcuA1 GLU 126 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 3hcuA1 GLU 126 HG2 -0.03 0.29 0.28 -0.04 2.34 2.83 3hcuA1 GLU 126 HG3 -0.12 -0.04 -0.00 -0.04 2.34 2.14 3hcuA1 ILE 127 H -0.25 0.51 -0.19 -0.55 8.25 7.77 3hcuA1 ILE 127 HA -0.30 0.05 0.54 -0.75 4.18 3.71 3hcuA1 ILE 127 HB -0.20 0.10 0.19 -0.04 1.89 1.95 3hcuA1 ILE 127 HG12 -0.77 -0.07 0.08 -0.04 1.49 0.69 3hcuA1 ILE 127 HG13 -1.00 0.09 0.11 -0.04 1.21 0.37 3hcuA1 ILE 127 HG23 -0.15 0.01 -0.09 -0.04 0.93 0.66 3hcuA1 ILE 127 HD13 -0.14 -0.04 0.03 -0.04 0.88 0.68 3hcuA1 LEU 128 H -0.12 0.43 -0.18 -0.55 8.37 7.96 3hcuA1 LEU 128 HA -0.15 0.03 0.46 -0.75 4.35 3.93 3hcuA1 LEU 128 HB2 -0.08 0.17 0.13 -0.04 1.64 1.82 3hcuA1 LEU 128 HB3 -0.09 -0.11 0.12 -0.04 1.64 1.51 3hcuA1 LEU 128 HG -0.06 0.14 0.12 -0.04 1.64 1.80 3hcuA1 LEU 128 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 3hcuA1 LEU 128 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 3hcuA1 SER 129 H -0.06 0.22 -0.60 -0.55 8.46 7.47 3hcuA1 SER 129 HA -0.01 0.06 0.78 -0.75 4.49 4.56 3hcuA1 SER 129 HB2 -0.02 0.09 0.10 -0.04 3.95 4.08 3hcuA1 SER 129 HB3 -0.00 -0.05 0.15 -0.04 3.93 3.98 3hcuA1 LEU 130 H -0.00 0.27 -0.37 -0.55 8.37 7.72 3hcuA1 LEU 130 HA 0.06 0.08 0.55 -0.75 4.35 4.28 3hcuA1 LEU 130 HB2 0.27 0.03 0.09 -0.04 1.64 1.99 3hcuA1 LEU 130 HB3 0.25 0.04 0.06 -0.04 1.64 1.95 3hcuA1 LEU 130 HG -0.04 0.10 0.33 -0.04 1.64 1.99 3hcuA1 LEU 130 HD13 -0.15 -0.02 0.10 -0.04 0.93 0.82 3hcuA1 LEU 130 HD23 0.05 -0.03 0.00 -0.04 0.89 0.87 3hcuA1 MET 131 H 0.07 0.15 0.15 -0.55 8.47 8.30 3hcuA1 MET 131 HA -0.00 0.09 0.52 -0.75 4.52 4.37 3hcuA1 MET 131 HB2 0.03 0.12 0.22 -0.04 2.15 2.48 3hcuA1 MET 131 HB3 0.00 0.04 0.01 -0.04 2.03 2.04 3hcuA1 MET 131 HG2 0.02 -0.02 0.03 -0.04 2.63 2.61 3hcuA1 MET 131 HG3 0.01 0.01 0.02 -0.04 2.56 2.56 3hcuA1 MET 131 HE3 -0.01 0.04 -0.18 -0.04 2.10 1.91 3hcuA1 VAL 132 H -0.07 0.59 0.37 -0.55 8.24 8.58 3hcuA1 VAL 132 HA -0.19 0.25 1.01 -0.75 4.13 4.45 3hcuA1 VAL 132 HB -0.54 -0.01 -0.18 -0.04 2.12 1.34 3hcuA1 VAL 132 HG13 -0.16 -0.00 -0.10 -0.04 0.97 0.67 3hcuA1 VAL 132 HG23 -0.34 0.10 -0.00 -0.04 0.95 0.67 3hcuA1 LYS 133 H -0.16 0.35 0.27 -0.55 8.42 8.33 3hcuA1 LYS 133 HA -0.07 0.29 1.11 -0.75 4.32 4.90 3hcuA1 LYS 133 HB2 -0.05 -0.00 -0.04 -0.04 1.87 1.74 3hcuA1 LYS 133 HB3 -0.07 -0.09 0.08 -0.04 1.79 1.68 3hcuA1 LYS 133 HG2 -0.05 0.22 -0.27 -0.04 1.46 1.32 3hcuA1 LYS 133 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 3hcuA1 LYS 133 HD2 -0.05 0.04 0.00 -0.04 1.69 1.64 3hcuA1 LYS 133 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.53 3hcuA1 LYS 133 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.83 3hcuA1 LYS 133 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 3hcuA1 CYS 134 H -0.04 0.55 0.21 -0.55 8.50 8.67 3hcuA1 CYS 134 HA 0.00 0.10 0.38 -0.75 4.58 4.31 3hcuA1 CYS 134 HB2 0.03 0.02 0.10 -0.04 2.97 3.08 3hcuA1 CYS 134 HB3 0.03 -0.09 0.04 -0.04 2.97 2.91 3hcuA1 PRO 135 HA -0.03 0.11 0.71 -0.51 4.44 4.73 3hcuA1 PRO 135 HB2 0.00 0.06 0.27 -0.04 2.28 2.56 3hcuA1 PRO 135 HB3 -0.02 0.03 0.23 -0.04 2.02 2.23 3hcuA1 PRO 135 HG2 0.02 0.02 -0.02 -0.04 2.03 2.00 3hcuA1 PRO 135 HG3 0.01 0.04 0.07 -0.04 2.03 2.12 3hcuA1 PRO 135 HD2 0.03 0.03 0.16 -0.04 3.68 3.86 3hcuA1 PRO 135 HD3 -0.02 0.23 0.22 -0.04 3.65 4.04 3hcuA1 ASN 136 H -0.01 0.07 -0.63 -0.55 8.53 7.41 3hcuA1 ASN 136 HA 0.02 0.23 0.67 -0.75 4.76 4.92 3hcuA1 ASN 136 HB2 0.04 -0.13 -0.01 -0.04 2.88 2.74 3hcuA1 ASN 136 HB3 0.11 0.02 0.06 -0.04 2.79 2.94 3hcuA1 ASN 136 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.94 3hcuA1 ASN 136 HD22 0.05 0.07 -0.07 -0.04 7.74 7.74 3hcuA1 GLU 137 H -0.07 0.10 -0.47 -0.55 8.60 7.62 3hcuA1 GLU 137 HA -0.11 -0.02 0.35 -0.75 4.29 3.75 3hcuA1 GLU 137 HB2 -0.03 0.04 -0.12 -0.04 2.09 1.94 3hcuA1 GLU 137 HB3 -0.03 0.10 -0.00 -0.04 1.99 2.01 3hcuA1 GLU 137 HG2 -0.04 0.00 -0.13 -0.04 2.34 2.13 3hcuA1 GLU 137 HG3 -0.04 -0.02 0.00 -0.04 2.34 2.24 3hcuA1 GLY 138 H -0.22 0.20 -0.01 -0.55 8.43 7.85 3hcuA1 GLY 138 HA2 -0.24 -0.01 0.35 -0.51 4.01 3.60 3hcuA1 GLY 138 HA3 -0.69 0.24 0.86 -0.51 4.01 3.91 3hcuA1 CYS 139 H -0.82 0.15 -0.53 -0.55 8.50 6.75 3hcuA1 CYS 139 HA -0.24 0.08 0.42 -0.75 4.58 4.08 3hcuA1 CYS 139 HB2 0.03 0.03 0.06 -0.04 2.97 3.04 3hcuA1 CYS 139 HB3 -0.09 -0.04 -0.03 -0.04 2.97 2.77 3hcuA1 LEU 140 H 0.01 0.12 0.14 -0.55 8.37 8.09 3hcuA1 LEU 140 HA -0.06 0.22 0.81 -0.75 4.35 4.57 3hcuA1 LEU 140 HB2 -0.07 -0.02 0.12 -0.04 1.64 1.63 3hcuA1 LEU 140 HB3 -0.06 0.01 0.15 -0.04 1.64 1.70 3hcuA1 LEU 140 HG -0.07 0.08 -0.25 -0.04 1.64 1.36 3hcuA1 LEU 140 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 3hcuA1 LEU 140 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.71 3hcuA1 HIS 141 H 0.08 0.02 -0.07 -0.55 8.41 7.90 3hcuA1 HIS 141 HA -0.07 0.17 0.73 -0.75 4.63 4.71 3hcuA1 HIS 141 HB2 -0.12 -0.09 0.11 -0.04 3.26 3.12 3hcuA1 HIS 141 HB3 -0.45 0.05 -0.09 -0.04 3.20 2.67 3hcuA1 HIS 141 HD2 -0.12 0.05 0.05 -0.04 6.97 6.90 3hcuA1 HIS 141 HE1 0.14 0.03 0.02 -0.04 7.75 7.89 3hcuA1 LYS 142 H 0.01 0.25 0.23 -0.55 8.42 8.35 3hcuA1 LYS 142 HA -0.06 0.29 1.02 -0.75 4.32 4.82 3hcuA1 LYS 142 HB2 -0.04 0.11 0.06 -0.04 1.87 1.96 3hcuA1 LYS 142 HB3 -0.04 -0.01 -0.14 -0.04 1.79 1.56 3hcuA1 LYS 142 HG2 -0.04 -0.03 0.08 -0.04 1.46 1.44 3hcuA1 LYS 142 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.35 3hcuA1 LYS 142 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.61 3hcuA1 LYS 142 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 3hcuA1 LYS 142 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3hcuA1 LYS 142 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 3hcuA1 MET 143 H -0.06 0.49 0.25 -0.55 8.47 8.61 3hcuA1 MET 143 HA -0.02 0.11 0.50 -0.75 4.52 4.36 3hcuA1 MET 143 HB2 -0.03 -0.06 0.13 -0.04 2.15 2.15 3hcuA1 MET 143 HB3 -0.07 0.05 -0.30 -0.04 2.03 1.67 3hcuA1 MET 143 HG2 -0.03 -0.02 -0.50 -0.04 2.63 2.04 3hcuA1 MET 143 HG3 0.05 0.02 -0.24 -0.04 2.56 2.34 3hcuA1 MET 143 HE3 -0.20 -0.03 -0.35 -0.04 2.10 1.47 3hcuA1 GLU 144 H 0.04 0.11 0.12 -0.55 8.60 8.32 3hcuA1 GLU 144 HA 0.01 0.29 0.29 -0.75 4.29 4.13 3hcuA1 GLU 144 HB2 0.11 -0.02 0.15 -0.04 2.09 2.28 3hcuA1 GLU 144 HB3 0.18 -0.13 0.09 -0.04 1.99 2.08 3hcuA1 GLU 144 HG2 0.01 0.10 0.15 -0.04 2.34 2.56 3hcuA1 GLU 144 HG3 0.03 0.20 -0.06 -0.04 2.34 2.47 3hcuA1 LEU 145 H -0.04 0.84 0.23 -0.55 8.37 8.85 3hcuA1 LEU 145 HA -0.11 -0.02 0.34 -0.75 4.35 3.80 3hcuA1 LEU 145 HB2 -0.16 0.07 0.08 -0.04 1.64 1.59 3hcuA1 LEU 145 HB3 -0.13 0.04 0.18 -0.04 1.64 1.69 3hcuA1 LEU 145 HG -0.41 -0.04 -0.22 -0.04 1.64 0.93 3hcuA1 LEU 145 HD13 -0.21 -0.04 0.02 -0.04 0.93 0.66 3hcuA1 LEU 145 HD23 -0.76 0.02 -0.10 -0.04 0.89 0.01 3hcuA1 ARG 146 H -0.08 0.65 -0.12 -0.55 8.46 8.35 3hcuA1 ARG 146 HA -0.12 -0.02 0.41 -0.75 4.34 3.85 3hcuA1 ARG 146 HB2 -0.13 0.02 0.12 -0.04 1.90 1.87 3hcuA1 ARG 146 HB3 -0.17 -0.01 0.07 -0.04 1.80 1.65 3hcuA1 ARG 146 HG2 -0.65 -0.02 -0.21 -0.04 1.67 0.74 3hcuA1 ARG 146 HG3 -0.22 -0.04 0.05 -0.04 1.67 1.42 3hcuA1 ARG 146 HD2 -0.15 0.01 -0.03 -0.04 3.22 3.01 3hcuA1 ARG 146 HD3 -0.19 -0.03 -0.03 -0.04 3.22 2.93 3hcuA1 HIS 147 H 0.02 0.67 -0.39 -0.55 8.41 8.17 3hcuA1 HIS 147 HA -0.02 0.17 0.93 -0.75 4.63 4.96 3hcuA1 HIS 147 HB2 -0.03 0.08 0.04 -0.04 3.26 3.31 3hcuA1 HIS 147 HB3 -0.02 -0.06 0.06 -0.04 3.20 3.14 3hcuA1 HIS 147 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 3hcuA1 HIS 147 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 3hcuA1 LEU 148 H 0.01 0.49 -0.15 -0.55 8.37 8.17 3hcuA1 LEU 148 HA 0.03 -0.01 0.20 -0.75 4.35 3.82 3hcuA1 LEU 148 HB2 -0.04 0.03 0.04 -0.04 1.64 1.63 3hcuA1 LEU 148 HB3 0.01 0.04 0.11 -0.04 1.64 1.76 3hcuA1 LEU 148 HG 0.04 -0.01 -0.29 -0.04 1.64 1.34 3hcuA1 LEU 148 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 3hcuA1 LEU 148 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 3hcuA1 GLU 149 H 0.03 0.21 -0.24 -0.55 8.60 8.06 3hcuA1 GLU 149 HA 0.02 0.03 0.30 -0.75 4.29 3.88 3hcuA1 GLU 149 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 3hcuA1 GLU 149 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 3hcuA1 GLU 149 HG2 -0.00 0.01 -0.11 -0.04 2.34 2.19 3hcuA1 GLU 149 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 3hcuA1 ASP 150 H 0.02 0.19 -0.24 -0.55 8.40 7.82 3hcuA1 ASP 150 HA -0.07 0.01 0.39 -0.75 4.63 4.21 3hcuA1 ASP 150 HB2 0.05 -0.01 0.14 -0.04 2.71 2.86 3hcuA1 ASP 150 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 3hcuA1 HIS 151 H 0.07 0.48 -0.11 -0.55 8.41 8.31 3hcuA1 HIS 151 HA -0.17 0.00 0.32 -0.75 4.63 4.02 3hcuA1 HIS 151 HB2 -0.09 -0.06 0.00 -0.04 3.26 3.07 3hcuA1 HIS 151 HB3 -0.06 0.27 0.10 -0.04 3.20 3.46 3hcuA1 HIS 151 HD2 -0.30 0.02 -0.03 -0.04 6.97 6.61 3hcuA1 HIS 151 HE1 0.02 -0.11 -0.04 -0.04 7.75 7.57 3hcuA1 GLN 152 H -0.04 0.44 -0.36 -0.55 8.47 7.96 3hcuA1 GLN 152 HA -0.15 -0.05 0.32 -0.75 4.36 3.73 3hcuA1 GLN 152 HB2 -0.01 -0.00 0.11 -0.04 2.15 2.20 3hcuA1 GLN 152 HB3 -0.05 0.10 0.08 -0.04 2.02 2.12 3hcuA1 GLN 152 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 3hcuA1 GLN 152 HG3 -0.02 -0.03 -0.04 -0.04 2.39 2.25 3hcuA1 GLN 152 HE21 0.04 0.01 0.03 -0.04 6.97 7.01 3hcuA1 GLN 152 HE22 0.01 -0.04 0.07 -0.04 7.69 7.69 3hcuA1 ALA 153 H -0.18 0.43 -0.23 -0.55 8.40 7.87 3hcuA1 ALA 153 HA -0.03 -0.01 0.41 -0.75 4.34 3.96 3hcuA1 ALA 153 HB3 -0.14 0.01 0.12 -0.04 1.41 1.36 3hcuA1 HIS 154 H -0.21 0.57 -0.72 -0.55 8.41 7.50 3hcuA1 HIS 154 HA -0.08 0.13 0.78 -0.75 4.63 4.71 3hcuA1 HIS 154 HB2 -0.17 0.05 0.07 -0.04 3.26 3.17 3hcuA1 HIS 154 HB3 -0.07 -0.09 0.16 -0.04 3.20 3.15 3hcuA1 HIS 154 HD2 -0.02 -0.06 -0.05 -0.04 6.97 6.80 3hcuA1 HIS 154 HE1 -0.02 -0.04 -0.06 -0.04 7.75 7.59 3hcuA1 CYS 155 H -0.10 0.42 0.04 -0.55 8.50 8.30 3hcuA1 CYS 155 HA -0.07 0.05 0.78 -0.75 4.58 4.59 3hcuA1 CYS 155 HB2 -0.18 -0.01 0.10 -0.04 2.97 2.84 3hcuA1 CYS 155 HB3 0.01 0.16 0.10 -0.04 2.97 3.20 3hcuA1 GLU 156 H 0.19 0.07 0.18 -0.55 8.60 8.49 3hcuA1 GLU 156 HA -0.08 0.12 0.45 -0.75 4.29 4.02 3hcuA1 GLU 156 HB2 -0.36 -0.03 0.02 -0.04 2.09 1.68 3hcuA1 GLU 156 HB3 -0.27 0.02 0.08 -0.04 1.99 1.77 3hcuA1 GLU 156 HG2 0.20 -0.06 0.13 -0.04 2.34 2.57 3hcuA1 GLU 156 HG3 0.06 -0.00 0.04 -0.04 2.34 2.40 3hcuA1 PHE 157 H 0.41 -0.01 -0.08 -0.55 8.34 8.10 3hcuA1 PHE 157 HA 0.02 0.17 0.81 -0.75 4.62 4.86 3hcuA1 PHE 157 HB2 0.04 -0.12 0.08 -0.04 3.15 3.11 3hcuA1 PHE 157 HB3 0.02 0.21 0.10 -0.04 3.06 3.35 3hcuA1 PHE 157 HD2 0.05 -0.01 0.05 -0.04 7.28 7.32 3hcuA1 PHE 157 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.31 3hcuA1 PHE 157 HZ 0.03 0.04 -0.14 -0.04 7.32 7.20 3hcuA1 ALA 158 H 0.08 0.21 0.06 -0.55 8.40 8.20 3hcuA1 ALA 158 HA 0.07 0.05 0.28 -0.75 4.34 3.99 3hcuA1 ALA 158 HB3 0.03 0.07 0.03 -0.04 1.41 1.50 3hcuA1 LEU 159 H 0.02 0.00 0.02 -0.55 8.37 7.86 3hcuA1 LEU 159 HA 0.02 0.16 0.35 -0.75 4.35 4.12 3hcuA1 LEU 159 HB2 0.01 0.02 0.07 -0.04 1.64 1.69 3hcuA1 LEU 159 HB3 0.01 0.02 0.04 -0.04 1.64 1.67 3hcuA1 LEU 159 HG 0.00 0.01 0.02 -0.04 1.64 1.63 3hcuA1 LEU 159 HD13 0.01 0.03 0.06 -0.04 0.93 0.98 3hcuA1 LEU 159 HD23 0.00 0.01 0.01 -0.04 0.89 0.87