============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 19 0.900 17.583 -13.025 34.048 -99.200 -91.000 TYR 25 0.840 20.411 -8.208 22.671 -99.200 -91.000 TYR 29 0.840 27.230 -10.188 37.347 -99.200 -91.000 PHE 31 1.000 23.286 -7.165 42.359 -99.200 -91.000 TYR 35 0.840 17.802 1.742 48.318 -99.200 -91.000 PHE 40 1.000 25.310 -2.465 38.613 -99.200 -91.000 PHE 56 1.000 15.903 -4.502 25.186 -99.200 -91.000 HIS 57 0.900 19.534 5.499 26.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h2vH1 MET 58 HA 0.00 -0.03 0.14 -0.75 4.52 3.87 3h2vH1 MET 58 HB2 0.00 0.05 0.07 -0.04 2.15 2.24 3h2vH1 MET 58 HB3 0.01 0.04 0.03 -0.04 2.03 2.07 3h2vH1 MET 58 HG2 0.01 0.13 0.07 -0.04 2.63 2.80 3h2vH1 MET 58 HG3 0.01 -0.57 0.19 -0.04 2.56 2.15 3h2vH1 MET 58 HE3 0.00 0.01 0.03 -0.04 2.10 2.10 3h2vH1 ARG 59 H 0.01 0.13 0.06 -0.55 8.46 8.10 3h2vH1 ARG 59 HA 0.00 0.23 0.79 -0.75 4.34 4.61 3h2vH1 ARG 59 HB2 0.02 0.08 0.06 -0.04 1.90 2.01 3h2vH1 ARG 59 HB3 0.01 0.04 -0.33 -0.04 1.80 1.48 3h2vH1 ARG 59 HG2 0.01 -0.08 -0.23 -0.04 1.67 1.33 3h2vH1 ARG 59 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 3h2vH1 ARG 59 HD2 0.02 0.43 -0.18 -0.04 3.22 3.46 3h2vH1 ARG 59 HD3 0.02 0.02 -0.08 -0.04 3.22 3.13 3h2vH1 LYS 60 H 0.02 0.15 -0.01 -0.55 8.42 8.03 3h2vH1 LYS 60 HA 0.06 0.20 1.09 -0.75 4.32 4.92 3h2vH1 LYS 60 HB2 0.05 -0.02 0.17 -0.04 1.87 2.02 3h2vH1 LYS 60 HB3 0.09 0.15 0.05 -0.04 1.79 2.04 3h2vH1 LYS 60 HG2 0.05 0.03 -0.02 -0.04 1.46 1.48 3h2vH1 LYS 60 HG3 0.03 -0.17 -0.02 -0.04 1.46 1.25 3h2vH1 LYS 60 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 3h2vH1 LYS 60 HD3 0.05 0.06 -0.03 -0.04 1.68 1.72 3h2vH1 LYS 60 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 3h2vH1 LYS 60 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.88 3h2vH1 ILE 61 H 0.04 0.35 0.16 -0.55 8.25 8.25 3h2vH1 ILE 61 HA 0.00 0.13 0.88 -0.75 4.18 4.44 3h2vH1 ILE 61 HB -0.02 0.04 -0.08 -0.04 1.89 1.79 3h2vH1 ILE 61 HG12 -0.02 -0.05 -0.15 -0.04 1.49 1.24 3h2vH1 ILE 61 HG13 -0.00 -0.05 -0.08 -0.04 1.21 1.04 3h2vH1 ILE 61 HG23 -0.03 -0.02 -0.26 -0.04 0.93 0.58 3h2vH1 ILE 61 HD13 -0.03 0.00 -0.21 -0.04 0.88 0.60 3h2vH1 LEU 62 H -0.03 0.83 0.28 -0.55 8.37 8.91 3h2vH1 LEU 62 HA -0.19 0.22 1.00 -0.75 4.35 4.63 3h2vH1 LEU 62 HB2 -0.18 -0.01 0.09 -0.04 1.64 1.50 3h2vH1 LEU 62 HB3 -0.06 0.04 0.04 -0.04 1.64 1.62 3h2vH1 LEU 62 HG -0.16 0.00 -0.38 -0.04 1.64 1.06 3h2vH1 LEU 62 HD13 -0.65 0.01 -0.07 -0.04 0.93 0.17 3h2vH1 LEU 62 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 3h2vH1 ILE 63 H -0.20 0.51 0.31 -0.55 8.25 8.32 3h2vH1 ILE 63 HA -0.06 0.31 0.95 -0.75 4.18 4.63 3h2vH1 ILE 63 HB -0.12 -0.13 0.15 -0.04 1.89 1.75 3h2vH1 ILE 63 HG12 -0.05 0.07 -0.12 -0.04 1.49 1.34 3h2vH1 ILE 63 HG13 -0.06 -0.07 -0.25 -0.04 1.21 0.79 3h2vH1 ILE 63 HG23 -0.08 0.00 -0.27 -0.04 0.93 0.54 3h2vH1 ILE 63 HD13 -0.10 -0.01 -0.13 -0.04 0.88 0.59 3h2vH1 ARG 64 H -0.04 0.56 0.38 -0.55 8.46 8.80 3h2vH1 ARG 64 HA -0.08 0.18 0.98 -0.75 4.34 4.66 3h2vH1 ARG 64 HB2 -0.03 0.01 0.18 -0.04 1.90 2.02 3h2vH1 ARG 64 HB3 -0.04 0.02 0.10 -0.04 1.80 1.84 3h2vH1 ARG 64 HG2 -0.09 -0.01 -0.18 -0.04 1.67 1.36 3h2vH1 ARG 64 HG3 -0.04 0.05 -0.08 -0.04 1.67 1.56 3h2vH1 ARG 64 HD2 -0.02 -0.00 0.00 -0.04 3.22 3.16 3h2vH1 ARG 64 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 3h2vH1 GLY 65 H -0.06 0.28 0.25 -0.55 8.43 8.36 3h2vH1 GLY 65 HA2 -0.05 0.00 0.36 -0.51 4.01 3.81 3h2vH1 GLY 65 HA3 -0.04 0.24 0.67 -0.51 4.01 4.36 3h2vH1 LEU 66 H -0.06 0.35 -0.02 -0.55 8.37 8.09 3h2vH1 LEU 66 HA -0.06 0.04 0.32 -0.75 4.35 3.90 3h2vH1 LEU 66 HB2 -0.07 0.01 -0.10 -0.04 1.64 1.44 3h2vH1 LEU 66 HB3 -0.06 -0.03 -0.07 -0.04 1.64 1.43 3h2vH1 LEU 66 HG -0.08 0.02 -0.25 -0.04 1.64 1.29 3h2vH1 LEU 66 HD13 -0.09 -0.04 -0.35 -0.04 0.93 0.41 3h2vH1 LEU 66 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.62 3h2vH1 PRO 67 HA -0.04 0.13 0.44 -0.51 4.44 4.46 3h2vH1 PRO 67 HB2 -0.04 -0.12 -0.12 -0.04 2.28 1.96 3h2vH1 PRO 67 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 3h2vH1 PRO 67 HG2 -0.04 -0.05 -0.05 -0.04 2.03 1.86 3h2vH1 PRO 67 HG3 -0.03 0.25 0.02 -0.04 2.03 2.23 3h2vH1 PRO 67 HD2 -0.05 -0.01 0.12 -0.04 3.68 3.70 3h2vH1 PRO 67 HD3 -0.05 0.25 0.13 -0.04 3.65 3.94 3h2vH1 GLY 68 H -0.03 0.15 0.14 -0.55 8.43 8.14 3h2vH1 GLY 68 HA2 -0.04 0.20 0.43 -0.51 4.01 4.09 3h2vH1 GLY 68 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 3h2vH1 ASP 69 H -0.03 0.04 -0.22 -0.55 8.40 7.64 3h2vH1 ASP 69 HA -0.02 0.22 0.65 -0.75 4.63 4.73 3h2vH1 ASP 69 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.78 3h2vH1 ASP 69 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 3h2vH1 VAL 70 H -0.04 0.41 -0.68 -0.55 8.24 7.39 3h2vH1 VAL 70 HA -0.04 -0.02 0.37 -0.75 4.13 3.70 3h2vH1 VAL 70 HB -0.05 0.13 -0.02 -0.04 2.12 2.15 3h2vH1 VAL 70 HG13 -0.06 -0.00 -0.27 -0.04 0.97 0.59 3h2vH1 VAL 70 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 3h2vH1 THR 71 H -0.04 0.07 0.15 -0.55 8.28 7.91 3h2vH1 THR 71 HA -0.05 0.28 0.82 -0.75 4.39 4.68 3h2vH1 THR 71 HB -0.05 -0.04 0.14 -0.04 4.32 4.32 3h2vH1 THR 71 HG23 -0.03 0.07 -0.07 -0.04 1.22 1.15 3h2vH1 ASN 72 H -0.06 0.23 0.12 -0.55 8.53 8.26 3h2vH1 ASN 72 HA -0.01 0.09 0.38 -0.75 4.76 4.48 3h2vH1 ASN 72 HB2 -0.13 -0.00 0.14 -0.04 2.88 2.85 3h2vH1 ASN 72 HB3 0.00 0.07 0.05 -0.04 2.79 2.86 3h2vH1 ASN 72 HD21 -0.04 0.08 0.07 -0.04 7.03 7.09 3h2vH1 ASN 72 HD22 -0.05 -0.03 0.12 -0.04 7.74 7.74 3h2vH1 GLN 73 H -0.14 0.10 -0.12 -0.55 8.47 7.76 3h2vH1 GLN 73 HA -0.31 0.09 0.25 -0.75 4.36 3.64 3h2vH1 GLN 73 HB2 -0.12 0.01 0.09 -0.04 2.15 2.10 3h2vH1 GLN 73 HB3 -0.07 -0.02 0.02 -0.04 2.02 1.91 3h2vH1 GLN 73 HG2 -0.07 0.05 -0.02 -0.04 2.40 2.32 3h2vH1 GLN 73 HG3 -0.05 0.03 -0.14 -0.04 2.39 2.19 3h2vH1 GLN 73 HE21 -0.04 0.05 -0.05 -0.04 6.97 6.89 3h2vH1 GLN 73 HE22 -0.03 0.03 -0.06 -0.04 7.69 7.59 3h2vH1 GLU 74 H -0.05 0.04 -0.30 -0.55 8.60 7.74 3h2vH1 GLU 74 HA -0.03 0.06 0.32 -0.75 4.29 3.89 3h2vH1 GLU 74 HB2 -0.04 0.11 0.03 -0.04 2.09 2.15 3h2vH1 GLU 74 HB3 -0.04 0.05 0.05 -0.04 1.99 2.01 3h2vH1 GLU 74 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 3h2vH1 GLU 74 HG3 -0.04 -0.15 0.10 -0.04 2.34 2.21 3h2vH1 VAL 75 H 0.02 0.44 -0.36 -0.55 8.24 7.79 3h2vH1 VAL 75 HA -0.06 0.06 0.42 -0.75 4.13 3.80 3h2vH1 VAL 75 HB 0.13 0.10 0.05 -0.04 2.12 2.36 3h2vH1 VAL 75 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.66 3h2vH1 VAL 75 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.80 3h2vH1 HIS 76 H 0.31 0.43 -0.02 -0.55 8.41 8.58 3h2vH1 HIS 76 HA -0.01 0.04 0.33 -0.75 4.63 4.25 3h2vH1 HIS 76 HB2 -0.01 0.07 0.04 -0.04 3.26 3.32 3h2vH1 HIS 76 HB3 0.00 0.02 -0.03 -0.04 3.20 3.15 3h2vH1 HIS 76 HD2 -0.00 0.03 -0.05 -0.04 6.97 6.91 3h2vH1 HIS 76 HE1 -0.05 -0.03 -0.07 -0.04 7.75 7.56 3h2vH1 ASP 77 H 0.06 0.57 -0.28 -0.55 8.40 8.20 3h2vH1 ASP 77 HA 0.04 0.04 0.37 -0.75 4.63 4.32 3h2vH1 ASP 77 HB2 -0.00 0.05 0.05 -0.04 2.71 2.77 3h2vH1 ASP 77 HB3 0.01 -0.02 -0.09 -0.04 2.70 2.56 3h2vH1 LEU 78 H -0.04 0.33 -0.36 -0.55 8.37 7.76 3h2vH1 LEU 78 HA -0.09 0.01 0.46 -0.75 4.35 3.97 3h2vH1 LEU 78 HB2 -0.18 0.03 0.14 -0.04 1.64 1.59 3h2vH1 LEU 78 HB3 -0.21 0.18 0.24 -0.04 1.64 1.80 3h2vH1 LEU 78 HG -1.32 -0.01 -0.25 -0.04 1.64 0.02 3h2vH1 LEU 78 HD13 -0.39 -0.01 -0.02 -0.04 0.93 0.48 3h2vH1 LEU 78 HD23 -0.36 -0.02 -0.07 -0.04 0.89 0.40 3h2vH1 LEU 79 H -0.05 0.53 -0.19 -0.55 8.37 8.11 3h2vH1 LEU 79 HA 0.50 0.09 0.61 -0.75 4.35 4.80 3h2vH1 LEU 79 HB2 0.12 0.00 0.13 -0.04 1.64 1.85 3h2vH1 LEU 79 HB3 0.33 -0.08 0.02 -0.04 1.64 1.87 3h2vH1 LEU 79 HG -0.15 0.20 0.08 -0.04 1.64 1.73 3h2vH1 LEU 79 HD13 -0.07 -0.04 -0.11 -0.04 0.93 0.67 3h2vH1 LEU 79 HD23 -0.39 -0.00 -0.19 -0.04 0.89 0.27 3h2vH1 SER 80 H 0.14 0.45 -0.62 -0.55 8.46 7.88 3h2vH1 SER 80 HA 0.06 0.16 0.48 -0.75 4.49 4.44 3h2vH1 SER 80 HB2 0.03 -0.10 0.07 -0.04 3.95 3.91 3h2vH1 SER 80 HB3 0.05 -0.01 0.15 -0.04 3.93 4.08 3h2vH1 ASP 81 H 0.02 0.08 -0.33 -0.55 8.40 7.63 3h2vH1 ASP 81 HA -0.17 0.15 0.51 -0.75 4.63 4.37 3h2vH1 ASP 81 HB2 -0.24 0.02 0.04 -0.04 2.71 2.50 3h2vH1 ASP 81 HB3 -0.76 -0.03 0.03 -0.04 2.70 1.90 3h2vH1 TYR 82 H 0.02 0.44 -0.50 -0.55 8.29 7.70 3h2vH1 TYR 82 HA 0.03 0.15 0.86 -0.75 4.56 4.85 3h2vH1 TYR 82 HB2 0.06 0.08 -0.12 -0.04 3.06 3.04 3h2vH1 TYR 82 HB3 0.04 -0.16 0.02 -0.04 2.98 2.84 3h2vH1 TYR 82 HD2 0.11 -0.05 -0.06 -0.04 7.15 7.11 3h2vH1 TYR 82 HE2 0.09 0.02 -0.07 -0.04 6.85 6.85 3h2vH1 GLU 83 H 0.16 0.03 0.13 -0.55 8.60 8.37 3h2vH1 GLU 83 HA 0.06 0.24 0.87 -0.75 4.29 4.70 3h2vH1 GLU 83 HB2 0.06 0.00 0.09 -0.04 2.09 2.20 3h2vH1 GLU 83 HB3 0.06 -0.15 0.20 -0.04 1.99 2.07 3h2vH1 GLU 83 HG2 0.04 0.14 -0.19 -0.04 2.34 2.30 3h2vH1 GLU 83 HG3 0.04 0.04 0.00 -0.04 2.34 2.38 3h2vH1 LEU 84 H 0.04 0.28 0.16 -0.55 8.37 8.30 3h2vH1 LEU 84 HA 0.02 0.09 0.58 -0.75 4.35 4.30 3h2vH1 LEU 84 HB2 -0.06 0.01 0.11 -0.04 1.64 1.66 3h2vH1 LEU 84 HB3 -0.10 -0.03 -0.07 -0.04 1.64 1.39 3h2vH1 LEU 84 HG -0.03 0.17 0.03 -0.04 1.64 1.76 3h2vH1 LEU 84 HD13 -0.36 -0.01 -0.08 -0.04 0.93 0.44 3h2vH1 LEU 84 HD23 0.02 -0.04 -0.19 -0.04 0.89 0.64 3h2vH1 LYS 85 H 0.06 0.61 0.45 -0.55 8.42 8.99 3h2vH1 LYS 85 HA 0.06 0.14 0.79 -0.75 4.32 4.55 3h2vH1 LYS 85 HB2 0.08 0.03 -0.07 -0.04 1.87 1.86 3h2vH1 LYS 85 HB3 0.06 -0.04 0.03 -0.04 1.79 1.80 3h2vH1 LYS 85 HG2 0.05 0.00 -0.49 -0.04 1.46 0.98 3h2vH1 LYS 85 HG3 0.05 0.06 -0.39 -0.04 1.46 1.13 3h2vH1 LYS 85 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 3h2vH1 LYS 85 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.66 3h2vH1 LYS 85 HE2 0.04 0.04 -0.15 -0.04 2.99 2.87 3h2vH1 LYS 85 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.88 3h2vH1 TYR 86 H 0.11 0.21 0.35 -0.55 8.29 8.41 3h2vH1 TYR 86 HA 0.03 0.15 0.62 -0.75 4.56 4.61 3h2vH1 TYR 86 HB2 0.03 0.09 -0.11 -0.04 3.06 3.02 3h2vH1 TYR 86 HB3 0.05 -0.07 0.01 -0.04 2.98 2.92 3h2vH1 TYR 86 HD2 0.07 0.06 -0.09 -0.04 7.15 7.15 3h2vH1 TYR 86 HE2 0.05 0.01 -0.02 -0.04 6.85 6.84 3h2vH1 CYS 87 H -0.77 0.21 0.04 -0.55 8.50 7.44 3h2vH1 CYS 87 HA -0.17 0.21 0.75 -0.75 4.58 4.62 3h2vH1 CYS 87 HB2 -0.24 0.02 -0.36 -0.04 2.97 2.35 3h2vH1 CYS 87 HB3 -0.17 -0.01 0.06 -0.04 2.97 2.80 3h2vH1 PHE 88 H 0.00 0.61 0.17 -0.55 8.34 8.57 3h2vH1 PHE 88 HA -0.10 0.18 1.10 -0.75 4.62 5.05 3h2vH1 PHE 88 HB2 -0.18 0.03 -0.02 -0.04 3.15 2.94 3h2vH1 PHE 88 HB3 0.08 0.03 0.17 -0.04 3.06 3.30 3h2vH1 PHE 88 HD2 0.09 -0.01 -0.01 -0.04 7.28 7.30 3h2vH1 PHE 88 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.33 3h2vH1 PHE 88 HZ 0.05 -0.03 -0.04 -0.04 7.32 7.25 3h2vH1 VAL 89 H -0.37 0.19 0.10 -0.55 8.24 7.61 3h2vH1 VAL 89 HA -0.21 0.17 0.82 -0.75 4.13 4.15 3h2vH1 VAL 89 HB -0.16 -0.04 0.04 -0.04 2.12 1.92 3h2vH1 VAL 89 HG13 -0.13 -0.01 -0.41 -0.04 0.97 0.38 3h2vH1 VAL 89 HG23 -0.07 0.00 -0.21 -0.04 0.95 0.64 3h2vH1 ASP 90 H -0.15 0.86 0.27 -0.55 8.40 8.83 3h2vH1 ASP 90 HA -0.19 0.14 0.88 -0.75 4.63 4.71 3h2vH1 ASP 90 HB2 0.21 0.09 0.06 -0.04 2.71 3.03 3h2vH1 ASP 90 HB3 0.09 -0.06 0.29 -0.04 2.70 2.99 3h2vH1 LYS 91 H -0.06 0.28 0.06 -0.55 8.42 8.14 3h2vH1 LYS 91 HA -0.04 0.12 0.39 -0.75 4.32 4.04 3h2vH1 LYS 91 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 3h2vH1 LYS 91 HB3 -0.01 0.19 0.12 -0.04 1.79 2.04 3h2vH1 LYS 91 HG2 -0.08 -0.10 -0.08 -0.04 1.46 1.16 3h2vH1 LYS 91 HG3 -0.03 -0.00 0.07 -0.04 1.46 1.45 3h2vH1 LYS 91 HD2 -0.02 0.04 0.03 -0.04 1.69 1.69 3h2vH1 LYS 91 HD3 -0.05 0.18 -0.05 -0.04 1.68 1.73 3h2vH1 LYS 91 HE2 -0.05 -0.16 0.01 -0.04 2.99 2.74 3h2vH1 LYS 91 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.90 3h2vH1 TYR 92 H 0.15 0.03 -0.14 -0.55 8.29 7.78 3h2vH1 TYR 92 HA 0.00 0.15 0.48 -0.75 4.56 4.44 3h2vH1 TYR 92 HB2 0.02 0.00 0.08 -0.04 3.06 3.12 3h2vH1 TYR 92 HB3 0.03 -0.05 0.07 -0.04 2.98 2.99 3h2vH1 TYR 92 HD2 0.03 -0.02 -0.06 -0.04 7.15 7.06 3h2vH1 TYR 92 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 3h2vH1 LYS 93 H 0.03 0.08 -0.33 -0.55 8.42 7.65 3h2vH1 LYS 93 HA -0.25 0.26 0.94 -0.75 4.32 4.51 3h2vH1 LYS 93 HB2 0.07 -0.04 0.05 -0.04 1.87 1.92 3h2vH1 LYS 93 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 3h2vH1 LYS 93 HG2 0.32 -0.16 -0.19 -0.04 1.46 1.39 3h2vH1 LYS 93 HG3 0.22 0.01 -0.04 -0.04 1.46 1.60 3h2vH1 LYS 93 HD2 -0.04 0.05 -0.01 -0.04 1.69 1.65 3h2vH1 LYS 93 HD3 -0.09 0.05 -0.22 -0.04 1.68 1.38 3h2vH1 LYS 93 HE2 0.18 -0.01 -0.03 -0.04 2.99 3.10 3h2vH1 LYS 93 HE3 0.19 0.02 -0.02 -0.04 2.99 3.13 3h2vH1 GLY 94 H -0.06 0.36 0.01 -0.55 8.43 8.20 3h2vH1 GLY 94 HA2 -0.07 0.02 0.19 -0.51 4.01 3.65 3h2vH1 GLY 94 HA3 -0.07 0.16 0.36 -0.51 4.01 3.94 3h2vH1 THR 95 H -0.04 0.18 -0.07 -0.55 8.28 7.81 3h2vH1 THR 95 HA -0.12 0.41 1.12 -0.75 4.39 5.04 3h2vH1 THR 95 HB -0.21 0.11 0.07 -0.04 4.32 4.24 3h2vH1 THR 95 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.93 3h2vH1 ALA 96 H -0.20 0.59 0.35 -0.55 8.40 8.58 3h2vH1 ALA 96 HA -0.06 0.25 1.10 -0.75 4.34 4.88 3h2vH1 ALA 96 HB3 -0.09 -0.02 -0.10 -0.04 1.41 1.16 3h2vH1 PHE 97 H 0.29 0.64 0.23 -0.55 8.34 8.95 3h2vH1 PHE 97 HA 0.09 0.29 1.13 -0.75 4.62 5.38 3h2vH1 PHE 97 HB2 0.34 -0.10 0.25 -0.04 3.15 3.60 3h2vH1 PHE 97 HB3 0.24 0.05 0.05 -0.04 3.06 3.36 3h2vH1 PHE 97 HD2 0.22 0.10 -0.01 -0.04 7.28 7.54 3h2vH1 PHE 97 HE2 0.14 0.00 -0.08 -0.04 7.38 7.40 3h2vH1 PHE 97 HZ 0.10 0.00 -0.07 -0.04 7.32 7.31 3h2vH1 VAL 98 H 0.06 0.35 0.10 -0.55 8.24 8.21 3h2vH1 VAL 98 HA 0.07 0.36 0.95 -0.75 4.13 4.77 3h2vH1 VAL 98 HB 0.01 -0.05 -0.05 -0.04 2.12 1.99 3h2vH1 VAL 98 HG13 -0.04 -0.02 0.08 -0.04 0.97 0.95 3h2vH1 VAL 98 HG23 -0.04 -0.00 -0.19 -0.04 0.95 0.67 3h2vH1 THR 99 H 0.11 0.51 0.35 -0.55 8.28 8.70 3h2vH1 THR 99 HA 0.09 0.17 0.84 -0.75 4.39 4.73 3h2vH1 THR 99 HB 0.24 -0.13 0.14 -0.04 4.32 4.53 3h2vH1 THR 99 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 3h2vH1 LEU 100 H 0.03 0.94 0.34 -0.55 8.37 9.13 3h2vH1 LEU 100 HA 0.05 0.31 1.05 -0.75 4.35 5.00 3h2vH1 LEU 100 HB2 -0.00 0.05 0.08 -0.04 1.64 1.72 3h2vH1 LEU 100 HB3 0.04 -0.20 0.14 -0.04 1.64 1.58 3h2vH1 LEU 100 HG -0.02 0.01 -0.18 -0.04 1.64 1.41 3h2vH1 LEU 100 HD13 -0.19 -0.01 -0.27 -0.04 0.93 0.42 3h2vH1 LEU 100 HD23 0.05 0.02 -0.27 -0.04 0.89 0.64 3h2vH1 LEU 101 H 0.07 0.12 0.24 -0.55 8.37 8.25 3h2vH1 LEU 101 HA 0.04 0.13 0.42 -0.75 4.35 4.18 3h2vH1 LEU 101 HB2 0.06 0.06 0.19 -0.04 1.64 1.91 3h2vH1 LEU 101 HB3 0.06 -0.13 0.18 -0.04 1.64 1.71 3h2vH1 LEU 101 HG 0.04 -0.06 -0.15 -0.04 1.64 1.43 3h2vH1 LEU 101 HD13 0.03 0.02 0.10 -0.04 0.93 1.04 3h2vH1 LEU 101 HD23 0.04 0.01 0.02 -0.04 0.89 0.91 3h2vH1 ASN 102 H 0.03 0.01 -0.07 -0.55 8.53 7.95 3h2vH1 ASN 102 HA 0.02 0.25 0.46 -0.75 4.76 4.74 3h2vH1 ASN 102 HB2 0.02 -0.18 0.23 -0.04 2.88 2.90 3h2vH1 ASN 102 HB3 0.02 0.27 -0.07 -0.04 2.79 2.97 3h2vH1 ASN 102 HD21 0.04 0.04 -0.05 -0.04 7.03 7.02 3h2vH1 ASN 102 HD22 0.03 0.15 -0.17 -0.04 7.74 7.71 3h2vH1 GLY 103 H 0.01 0.20 0.13 -0.55 8.43 8.22 3h2vH1 GLY 103 HA2 -0.00 0.40 0.37 -0.51 4.01 4.27 3h2vH1 GLY 103 HA3 0.00 0.10 0.31 -0.51 4.01 3.91 3h2vH1 GLU 104 H 0.01 0.08 -0.03 -0.55 8.60 8.12 3h2vH1 GLU 104 HA 0.01 0.15 0.39 -0.75 4.29 4.08 3h2vH1 GLU 104 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 3h2vH1 GLU 104 HB3 0.03 0.03 -0.10 -0.04 1.99 1.91 3h2vH1 GLU 104 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 3h2vH1 GLU 104 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 3h2vH1 GLN 105 H 0.03 0.03 -0.37 -0.55 8.47 7.60 3h2vH1 GLN 105 HA 0.08 0.13 0.47 -0.75 4.36 4.28 3h2vH1 GLN 105 HB2 0.04 -0.10 0.12 -0.04 2.15 2.17 3h2vH1 GLN 105 HB3 0.04 0.05 0.01 -0.04 2.02 2.08 3h2vH1 GLN 105 HG2 0.18 0.10 0.04 -0.04 2.40 2.68 3h2vH1 GLN 105 HG3 0.09 -0.02 0.05 -0.04 2.39 2.46 3h2vH1 GLN 105 HE21 0.14 -0.07 0.16 -0.04 6.97 7.16 3h2vH1 GLN 105 HE22 0.19 0.13 0.08 -0.04 7.69 8.05 3h2vH1 ALA 106 H -0.03 0.44 -0.12 -0.55 8.40 8.15 3h2vH1 ALA 106 HA -0.11 -0.01 0.27 -0.75 4.34 3.73 3h2vH1 ALA 106 HB3 -0.03 0.07 0.00 -0.04 1.41 1.41 3h2vH1 GLU 107 H -0.04 0.25 -0.54 -0.55 8.60 7.73 3h2vH1 GLU 107 HA -0.04 0.08 0.49 -0.75 4.29 4.07 3h2vH1 GLU 107 HB2 -0.02 0.08 0.09 -0.04 2.09 2.20 3h2vH1 GLU 107 HB3 -0.01 0.12 0.16 -0.04 1.99 2.22 3h2vH1 GLU 107 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 3h2vH1 GLU 107 HG3 -0.02 -0.04 -0.09 -0.04 2.34 2.14 3h2vH1 ALA 108 H -0.03 0.49 0.03 -0.55 8.40 8.34 3h2vH1 ALA 108 HA -0.01 0.05 0.45 -0.75 4.34 4.07 3h2vH1 ALA 108 HB3 0.10 0.02 0.10 -0.04 1.41 1.58 3h2vH1 ALA 109 H -0.29 0.58 -0.21 -0.55 8.40 7.94 3h2vH1 ALA 109 HA -0.24 0.03 0.35 -0.75 4.34 3.74 3h2vH1 ALA 109 HB3 -0.38 0.01 -0.04 -0.04 1.41 0.96 3h2vH1 ILE 110 H -0.07 0.43 -0.34 -0.55 8.25 7.72 3h2vH1 ILE 110 HA 0.03 -0.05 0.25 -0.75 4.18 3.66 3h2vH1 ILE 110 HB -0.05 0.12 0.18 -0.04 1.89 2.10 3h2vH1 ILE 110 HG12 -0.04 -0.09 -0.31 -0.04 1.49 1.01 3h2vH1 ILE 110 HG13 -0.04 0.12 -0.04 -0.04 1.21 1.20 3h2vH1 ILE 110 HG23 -0.10 0.03 -0.12 -0.04 0.93 0.69 3h2vH1 ILE 110 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 3h2vH1 ASN 111 H -0.04 0.49 -0.20 -0.55 8.53 8.23 3h2vH1 ASN 111 HA 0.01 0.09 0.48 -0.75 4.76 4.59 3h2vH1 ASN 111 HB2 -0.02 0.02 0.14 -0.04 2.88 2.98 3h2vH1 ASN 111 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.78 3h2vH1 ASN 111 HD21 -0.03 -0.07 -0.00 -0.04 7.03 6.89 3h2vH1 ASN 111 HD22 -0.02 0.06 -0.04 -0.04 7.74 7.69 3h2vH1 ALA 112 H -0.09 0.60 -0.11 -0.55 8.40 8.25 3h2vH1 ALA 112 HA -0.11 0.03 0.44 -0.75 4.34 3.94 3h2vH1 ALA 112 HB3 -0.43 -0.03 0.05 -0.04 1.41 0.95 3h2vH1 PHE 113 H 0.05 0.42 -0.19 -0.55 8.34 8.07 3h2vH1 PHE 113 HA 0.03 0.12 0.47 -0.75 4.62 4.48 3h2vH1 PHE 113 HB2 0.01 0.24 0.03 -0.04 3.15 3.39 3h2vH1 PHE 113 HB3 0.01 -0.11 -0.04 -0.04 3.06 2.88 3h2vH1 PHE 113 HD2 0.02 -0.00 -0.07 -0.04 7.28 7.18 3h2vH1 PHE 113 HE2 0.19 -0.08 -0.04 -0.04 7.38 7.40 3h2vH1 PHE 113 HZ 0.11 0.23 0.15 -0.04 7.32 7.77 3h2vH1 HIS 114 H 0.19 0.40 -0.14 -0.55 8.41 8.31 3h2vH1 HIS 114 HA 0.04 -0.22 0.57 -0.75 4.63 4.27 3h2vH1 HIS 114 HB2 0.02 0.16 0.27 -0.04 3.26 3.67 3h2vH1 HIS 114 HB3 0.01 0.05 0.14 -0.04 3.20 3.35 3h2vH1 HIS 114 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.88 3h2vH1 HIS 114 HE1 -0.00 -0.06 0.05 -0.04 7.75 7.69 3h2vH1 GLN 115 H -0.34 0.81 0.47 -0.55 8.47 8.86 3h2vH1 GLN 115 HA -0.21 0.00 0.41 -0.75 4.36 3.81 3h2vH1 GLN 115 HB2 -0.27 -0.02 -0.55 -0.04 2.15 1.27 3h2vH1 GLN 115 HB3 -0.11 -0.02 0.14 -0.04 2.02 2.00 3h2vH1 GLN 115 HG2 -0.18 -0.02 0.05 -0.04 2.40 2.21 3h2vH1 GLN 115 HG3 -0.56 -0.02 0.05 -0.04 2.39 1.82 3h2vH1 GLN 115 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.89 3h2vH1 GLN 115 HE22 -0.05 -0.00 0.00 -0.04 7.69 7.60 3h2vH1 SER 116 H -0.00 0.18 -0.59 -0.55 8.46 7.50 3h2vH1 SER 116 HA 0.01 0.14 0.74 -0.75 4.49 4.63 3h2vH1 SER 116 HB2 0.09 -0.12 0.12 -0.04 3.95 4.00 3h2vH1 SER 116 HB3 0.09 0.21 0.05 -0.04 3.93 4.24 3h2vH1 ARG 117 H 0.02 0.18 0.12 -0.55 8.46 8.23 3h2vH1 ARG 117 HA -0.01 0.43 0.95 -0.75 4.34 4.96 3h2vH1 ARG 117 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 3h2vH1 ARG 117 HB3 -0.01 -0.16 -0.20 -0.04 1.80 1.38 3h2vH1 ARG 117 HG2 -0.01 0.03 -0.47 -0.04 1.67 1.17 3h2vH1 ARG 117 HG3 -0.01 0.01 -0.12 -0.04 1.67 1.51 3h2vH1 ARG 117 HD2 -0.01 -0.03 -0.27 -0.04 3.22 2.87 3h2vH1 ARG 117 HD3 -0.02 -0.01 -0.60 -0.04 3.22 2.55 3h2vH1 LEU 118 H -0.02 0.87 0.23 -0.55 8.37 8.91 3h2vH1 LEU 118 HA -0.01 0.14 0.90 -0.75 4.35 4.63 3h2vH1 LEU 118 HB2 -0.04 0.05 -0.06 -0.04 1.64 1.55 3h2vH1 LEU 118 HB3 -0.04 0.08 0.10 -0.04 1.64 1.75 3h2vH1 LEU 118 HG -0.04 -0.02 -0.21 -0.04 1.64 1.33 3h2vH1 LEU 118 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 3h2vH1 LEU 118 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 3h2vH1 ARG 119 H -0.01 0.21 0.07 -0.55 8.46 8.19 3h2vH1 ARG 119 HA -0.01 0.04 0.30 -0.75 4.34 3.91 3h2vH1 ARG 119 HB2 -0.02 0.08 -0.04 -0.04 1.90 1.87 3h2vH1 ARG 119 HB3 -0.02 0.02 0.18 -0.04 1.80 1.94 3h2vH1 ARG 119 HG2 -0.01 0.03 0.05 -0.04 1.67 1.69 3h2vH1 ARG 119 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.59 3h2vH1 ARG 119 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 3h2vH1 ARG 119 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.07 3h2vH1 GLU 120 H -0.01 0.04 -0.42 -0.55 8.60 7.67 3h2vH1 GLU 120 HA -0.01 -0.01 0.17 -0.75 4.29 3.69 3h2vH1 GLU 120 HB2 -0.01 0.44 -0.08 -0.04 2.09 2.39 3h2vH1 GLU 120 HB3 -0.01 -0.02 0.18 -0.04 1.99 2.10 3h2vH1 GLU 120 HG2 -0.01 -0.08 -0.18 -0.04 2.34 2.03 3h2vH1 GLU 120 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.22 3h2vH1 ARG 121 H -0.02 0.25 -0.41 -0.55 8.46 7.73 3h2vH1 ARG 121 HA -0.02 0.16 0.99 -0.75 4.34 4.70 3h2vH1 ARG 121 HB2 -0.03 0.09 -0.02 -0.04 1.90 1.89 3h2vH1 ARG 121 HB3 -0.03 0.02 0.03 -0.04 1.80 1.77 3h2vH1 ARG 121 HG2 -0.02 0.22 -0.18 -0.04 1.67 1.64 3h2vH1 ARG 121 HG3 -0.03 -0.12 -0.03 -0.04 1.67 1.45 3h2vH1 ARG 121 HD2 -0.02 0.01 -0.13 -0.04 3.22 3.04 3h2vH1 ARG 121 HD3 -0.02 0.09 -0.19 -0.04 3.22 3.06 3h2vH1 GLU 122 H -0.03 0.13 0.15 -0.55 8.60 8.30 3h2vH1 GLU 122 HA -0.04 0.22 0.45 -0.75 4.29 4.16 3h2vH1 GLU 122 HB2 -0.04 -0.05 0.12 -0.04 2.09 2.08 3h2vH1 GLU 122 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.97 3h2vH1 GLU 122 HG2 -0.07 0.10 -0.03 -0.04 2.34 2.29 3h2vH1 GLU 122 HG3 -0.04 -0.03 -0.09 -0.04 2.34 2.13 3h2vH1 LEU 123 H -0.04 0.71 0.41 -0.55 8.37 8.90 3h2vH1 LEU 123 HA -0.05 0.30 0.85 -0.75 4.35 4.70 3h2vH1 LEU 123 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 3h2vH1 LEU 123 HB3 -0.02 -0.08 -0.07 -0.04 1.64 1.43 3h2vH1 LEU 123 HG -0.03 0.05 -0.06 -0.04 1.64 1.56 3h2vH1 LEU 123 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.68 3h2vH1 LEU 123 HD23 -0.05 -0.00 -0.31 -0.04 0.89 0.48 3h2vH1 SER 124 H -0.03 0.60 0.28 -0.55 8.46 8.77 3h2vH1 SER 124 HA -0.04 0.09 1.03 -0.75 4.49 4.82 3h2vH1 SER 124 HB2 0.09 0.02 0.08 -0.04 3.95 4.11 3h2vH1 SER 124 HB3 -0.01 0.05 -0.01 -0.04 3.93 3.92 3h2vH1 VAL 125 H 0.46 0.17 0.15 -0.55 8.24 8.48 3h2vH1 VAL 125 HA 0.04 0.20 0.89 -0.75 4.13 4.51 3h2vH1 VAL 125 HB 0.16 0.07 0.00 -0.04 2.12 2.31 3h2vH1 VAL 125 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.73 3h2vH1 VAL 125 HG23 0.11 -0.01 -0.36 -0.04 0.95 0.64 3h2vH1 GLN 126 H -0.01 0.47 0.27 -0.55 8.47 8.65 3h2vH1 GLN 126 HA -0.08 0.06 0.58 -0.75 4.36 4.16 3h2vH1 GLN 126 HB2 -0.07 -0.04 0.09 -0.04 2.15 2.09 3h2vH1 GLN 126 HB3 -0.03 0.01 -0.46 -0.04 2.02 1.50 3h2vH1 GLN 126 HG2 -0.02 -0.02 -0.17 -0.04 2.40 2.15 3h2vH1 GLN 126 HG3 -0.02 0.17 -0.22 -0.04 2.39 2.28 3h2vH1 GLN 126 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.82 3h2vH1 GLN 126 HE22 0.00 0.11 -0.13 -0.04 7.69 7.64 3h2vH1 LEU 127 H -0.04 0.10 0.11 -0.55 8.37 8.00 3h2vH1 LEU 127 HA -0.01 0.08 0.43 -0.75 4.35 4.09 3h2vH1 LEU 127 HB2 -0.02 -0.06 0.09 -0.04 1.64 1.61 3h2vH1 LEU 127 HB3 -0.00 0.10 -0.05 -0.04 1.64 1.65 3h2vH1 LEU 127 HG -0.03 -0.05 0.04 -0.04 1.64 1.56 3h2vH1 LEU 127 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.88 3h2vH1 LEU 127 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 3h2vH1 GLN 128 H 0.02 0.68 0.26 -0.55 8.47 8.88 3h2vH1 GLN 128 HA 0.04 0.05 0.28 -0.75 4.36 3.98 3h2vH1 GLN 128 HB2 0.07 0.02 -0.08 -0.04 2.15 2.12 3h2vH1 GLN 128 HB3 0.08 0.00 -0.12 -0.04 2.02 1.94 3h2vH1 GLN 128 HG2 0.25 0.01 -0.08 -0.04 2.40 2.54 3h2vH1 GLN 128 HG3 0.13 -0.00 -0.17 -0.04 2.39 2.31 3h2vH1 GLN 128 HE21 0.25 -0.00 -0.02 -0.04 6.97 7.16 3h2vH1 GLN 128 HE22 0.13 0.62 -0.10 -0.04 7.69 8.30 3h2vH1 PRO 129 HA 0.02 -0.05 0.39 -0.51 4.44 4.29 3h2vH1 PRO 129 HB2 0.04 0.04 0.04 -0.04 2.28 2.36 3h2vH1 PRO 129 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 3h2vH1 PRO 129 HG2 0.09 0.01 0.07 -0.04 2.03 2.16 3h2vH1 PRO 129 HG3 0.06 0.02 0.06 -0.04 2.03 2.13 3h2vH1 PRO 129 HD2 0.08 0.01 0.15 -0.04 3.68 3.88 3h2vH1 PRO 129 HD3 0.02 0.19 0.17 -0.04 3.65 3.99 3h2vH1 THR 130 H 0.02 0.05 0.12 -0.55 8.28 7.91 3h2vH1 THR 130 HA 0.02 0.20 0.63 -0.75 4.39 4.49 3h2vH1 THR 130 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 3h2vH1 THR 130 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21