============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 4 1.000 36.696 15.909 -19.105 -99.200 -91.000 TYR 8 0.840 42.377 28.362 -20.393 -99.200 -91.000 TYR 10 0.840 36.438 29.483 -12.014 -99.200 -91.000 PHE 20 1.000 39.635 25.050 -12.266 -99.200 -91.000 HIS 21 0.900 46.791 23.374 -9.401 -99.200 -91.000 PHE 26 1.000 39.462 19.903 -11.729 -99.200 -91.000 TRP 36 1.040 28.745 27.916 -15.235 -99.200 -91.000 TRP6 36 1.020 30.802 28.360 -14.115 -99.200 -91.000 TRP 37 1.040 30.404 20.212 -17.842 -99.200 -91.000 TRP6 37 1.020 32.167 19.123 -18.962 -99.200 -91.000 TYR 49 0.840 27.679 23.237 -9.869 -99.200 -91.000 TYR 54 0.840 38.204 29.095 -17.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0iB1 VAL 84 HA 0.02 -0.08 0.18 -0.75 4.13 3.49 3h0iB1 VAL 84 HB 0.03 0.01 0.04 -0.04 2.12 2.15 3h0iB1 VAL 84 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.96 3h0iB1 VAL 84 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.81 3h0iB1 THR 85 H 0.06 0.04 0.10 -0.55 8.28 7.93 3h0iB1 THR 85 HA 0.02 0.09 0.67 -0.75 4.39 4.42 3h0iB1 THR 85 HB 0.17 -0.06 0.14 -0.04 4.32 4.53 3h0iB1 THR 85 HG23 -0.17 0.07 -0.00 -0.04 1.22 1.07 3h0iB1 LEU 86 H 0.04 0.16 0.28 -0.55 8.37 8.31 3h0iB1 LEU 86 HA 0.22 0.16 0.81 -0.75 4.35 4.79 3h0iB1 LEU 86 HB2 0.03 -0.03 0.16 -0.04 1.64 1.76 3h0iB1 LEU 86 HB3 0.07 -0.02 0.13 -0.04 1.64 1.78 3h0iB1 LEU 86 HG 0.04 0.13 0.06 -0.04 1.64 1.82 3h0iB1 LEU 86 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 3h0iB1 LEU 86 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 3h0iB1 PHE 87 H 0.37 0.60 0.38 -0.55 8.34 9.14 3h0iB1 PHE 87 HA 0.06 0.25 1.02 -0.75 4.62 5.19 3h0iB1 PHE 87 HB2 0.16 -0.03 -0.06 -0.04 3.15 3.18 3h0iB1 PHE 87 HB3 0.10 -0.03 -0.13 -0.04 3.06 2.96 3h0iB1 PHE 87 HD2 0.10 -0.03 -0.49 -0.04 7.28 6.82 3h0iB1 PHE 87 HE2 0.18 0.05 -0.12 -0.04 7.38 7.44 3h0iB1 PHE 87 HZ 0.12 -0.02 -0.07 -0.04 7.32 7.31 3h0iB1 VAL 88 H 0.09 0.64 0.33 -0.55 8.24 8.75 3h0iB1 VAL 88 HA 0.08 0.33 1.07 -0.75 4.13 4.86 3h0iB1 VAL 88 HB -0.00 -0.05 -0.20 -0.04 2.12 1.83 3h0iB1 VAL 88 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 3h0iB1 VAL 88 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.77 3h0iB1 ALA 89 H 0.11 0.84 0.21 -0.55 8.40 9.01 3h0iB1 ALA 89 HA 0.06 0.22 0.82 -0.75 4.34 4.68 3h0iB1 ALA 89 HB3 0.22 -0.00 0.07 -0.04 1.41 1.66 3h0iB1 LEU 90 H -0.12 0.78 0.37 -0.55 8.37 8.86 3h0iB1 LEU 90 HA -0.20 0.06 0.59 -0.75 4.35 4.06 3h0iB1 LEU 90 HB2 -0.74 0.11 -0.01 -0.04 1.64 0.96 3h0iB1 LEU 90 HB3 -1.45 -0.05 -0.05 -0.04 1.64 0.05 3h0iB1 LEU 90 HG -0.26 -0.05 0.00 -0.04 1.64 1.29 3h0iB1 LEU 90 HD13 -0.13 -0.01 -0.18 -0.04 0.93 0.57 3h0iB1 LEU 90 HD23 -0.23 0.01 -0.12 -0.04 0.89 0.51 3h0iB1 TYR 91 H 0.12 0.28 -0.01 -0.55 8.29 8.13 3h0iB1 TYR 91 HA 0.09 0.12 0.78 -0.75 4.56 4.79 3h0iB1 TYR 91 HB2 0.03 0.07 -0.12 -0.04 3.06 3.00 3h0iB1 TYR 91 HB3 0.00 -0.04 0.12 -0.04 2.98 3.02 3h0iB1 TYR 91 HD2 -0.57 0.01 -0.01 -0.04 7.15 6.54 3h0iB1 TYR 91 HE2 -0.23 0.07 -0.01 -0.04 6.85 6.65 3h0iB1 ASP 92 H 0.25 0.13 0.17 -0.55 8.40 8.40 3h0iB1 ASP 92 HA 0.19 0.05 0.57 -0.75 4.63 4.68 3h0iB1 ASP 92 HB2 0.12 -0.00 0.12 -0.04 2.71 2.90 3h0iB1 ASP 92 HB3 0.07 0.07 0.06 -0.04 2.70 2.86 3h0iB1 TYR 93 H -0.24 0.70 0.32 -0.55 8.29 8.52 3h0iB1 TYR 93 HA -0.12 0.13 0.73 -0.75 4.56 4.54 3h0iB1 TYR 93 HB2 -0.45 0.09 -0.17 -0.04 3.06 2.49 3h0iB1 TYR 93 HB3 -1.91 -0.05 0.01 -0.04 2.98 0.99 3h0iB1 TYR 93 HD2 -0.41 0.07 -0.02 -0.04 7.15 6.75 3h0iB1 TYR 93 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.80 3h0iB1 GLU 94 H -0.44 0.19 0.09 -0.55 8.60 7.89 3h0iB1 GLU 94 HA -0.28 0.05 0.88 -0.75 4.29 4.19 3h0iB1 GLU 94 HB2 -0.17 -0.05 0.07 -0.04 2.09 1.91 3h0iB1 GLU 94 HB3 -0.25 0.03 0.08 -0.04 1.99 1.81 3h0iB1 GLU 94 HG2 -0.13 0.14 -0.06 -0.04 2.34 2.24 3h0iB1 GLU 94 HG3 -0.10 -0.04 0.05 -0.04 2.34 2.21 3h0iB1 ALA 95 H -0.22 0.08 0.03 -0.55 8.40 7.74 3h0iB1 ALA 95 HA -0.14 -0.00 0.29 -0.75 4.34 3.74 3h0iB1 ALA 95 HB3 0.00 0.05 -0.17 -0.04 1.41 1.25 3h0iB1 ILE 96 H 0.03 -0.01 0.18 -0.55 8.25 7.90 3h0iB1 ILE 96 HA -0.08 0.20 0.79 -0.75 4.18 4.34 3h0iB1 ILE 96 HB -0.02 -0.09 0.15 -0.04 1.89 1.89 3h0iB1 ILE 96 HG12 0.03 -0.02 0.01 -0.04 1.49 1.47 3h0iB1 ILE 96 HG13 -0.06 0.12 -0.07 -0.04 1.21 1.17 3h0iB1 ILE 96 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 3h0iB1 ILE 96 HD13 0.25 -0.01 0.01 -0.04 0.88 1.09 3h0iB1 THR 97 H -0.05 -0.02 0.14 -0.55 8.28 7.80 3h0iB1 THR 97 HA -0.07 0.27 0.84 -0.75 4.39 4.68 3h0iB1 THR 97 HB -0.10 0.02 0.12 -0.04 4.32 4.31 3h0iB1 THR 97 HG23 -0.25 0.03 -0.06 -0.04 1.22 0.90 3h0iB1 GLU 98 H -0.03 0.17 0.14 -0.55 8.60 8.34 3h0iB1 GLU 98 HA 0.01 0.15 0.35 -0.75 4.29 4.05 3h0iB1 GLU 98 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 3h0iB1 GLU 98 HB3 0.01 0.06 0.11 -0.04 1.99 2.12 3h0iB1 GLU 98 HG2 -0.02 -0.07 0.12 -0.04 2.34 2.33 3h0iB1 GLU 98 HG3 -0.01 0.02 0.06 -0.04 2.34 2.36 3h0iB1 ASP 99 H 0.02 -0.03 -0.29 -0.55 8.40 7.54 3h0iB1 ASP 99 HA 0.09 0.24 0.66 -0.75 4.63 4.87 3h0iB1 ASP 99 HB2 0.09 -0.06 0.02 -0.04 2.71 2.72 3h0iB1 ASP 99 HB3 0.31 -0.00 0.12 -0.04 2.70 3.09 3h0iB1 ASP 100 H 0.09 0.33 -0.39 -0.55 8.40 7.88 3h0iB1 ASP 100 HA 0.27 0.03 0.63 -0.75 4.63 4.80 3h0iB1 ASP 100 HB2 0.13 0.12 0.06 -0.04 2.71 2.98 3h0iB1 ASP 100 HB3 0.39 0.21 -0.04 -0.04 2.70 3.23 3h0iB1 LEU 101 H 0.29 0.67 0.16 -0.55 8.37 8.95 3h0iB1 LEU 101 HA 0.20 0.13 0.76 -0.75 4.35 4.69 3h0iB1 LEU 101 HB2 0.36 -0.01 -0.14 -0.04 1.64 1.81 3h0iB1 LEU 101 HB3 0.38 0.07 -0.18 -0.04 1.64 1.87 3h0iB1 LEU 101 HG 0.13 -0.06 -0.38 -0.04 1.64 1.30 3h0iB1 LEU 101 HD13 0.22 0.01 -0.23 -0.04 0.93 0.88 3h0iB1 LEU 101 HD23 0.14 0.00 -0.42 -0.04 0.89 0.57 3h0iB1 SER 102 H 0.17 0.16 0.15 -0.55 8.46 8.39 3h0iB1 SER 102 HA -0.00 0.27 0.86 -0.75 4.49 4.86 3h0iB1 SER 102 HB2 0.07 -0.01 0.17 -0.04 3.95 4.14 3h0iB1 SER 102 HB3 -0.00 0.07 0.18 -0.04 3.93 4.14 3h0iB1 PHE 103 H -0.29 0.49 0.30 -0.55 8.34 8.29 3h0iB1 PHE 103 HA 0.14 0.08 0.44 -0.75 4.62 4.53 3h0iB1 PHE 103 HB2 0.14 -0.02 0.08 -0.04 3.15 3.31 3h0iB1 PHE 103 HB3 0.32 0.07 -0.11 -0.04 3.06 3.29 3h0iB1 PHE 103 HD2 0.20 0.04 -0.46 -0.04 7.28 7.01 3h0iB1 PHE 103 HE2 0.02 0.07 -0.08 -0.04 7.38 7.35 3h0iB1 PHE 103 HZ -0.19 -0.01 -0.09 -0.04 7.32 6.99 3h0iB1 HIS 104 H -0.21 0.16 0.15 -0.55 8.41 7.96 3h0iB1 HIS 104 HA 0.18 0.04 0.86 -0.75 4.63 4.94 3h0iB1 HIS 104 HB2 0.11 0.09 0.07 -0.04 3.26 3.49 3h0iB1 HIS 104 HB3 0.11 -0.01 -0.01 -0.04 3.20 3.25 3h0iB1 HIS 104 HD2 0.11 -0.00 0.01 -0.04 6.97 7.05 3h0iB1 HIS 104 HE1 0.02 0.03 -0.09 -0.04 7.75 7.67 3h0iB1 LYS 105 H 0.26 0.01 -0.19 -0.55 8.42 7.94 3h0iB1 LYS 105 HA 0.20 0.12 0.15 -0.75 4.32 4.04 3h0iB1 LYS 105 HB2 0.17 -0.11 -0.10 -0.04 1.87 1.79 3h0iB1 LYS 105 HB3 0.16 -0.06 -0.01 -0.04 1.79 1.84 3h0iB1 LYS 105 HG2 0.08 -0.02 -0.21 -0.04 1.46 1.26 3h0iB1 LYS 105 HG3 0.05 0.15 -0.12 -0.04 1.46 1.50 3h0iB1 LYS 105 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 3h0iB1 LYS 105 HD3 0.11 0.02 0.04 -0.04 1.68 1.81 3h0iB1 LYS 105 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.01 3h0iB1 LYS 105 HE3 0.09 -0.06 -0.00 -0.04 2.99 2.97 3h0iB1 GLY 106 H 0.08 0.81 0.26 -0.55 8.43 9.03 3h0iB1 GLY 106 HA2 0.04 0.00 0.33 -0.51 4.01 3.88 3h0iB1 GLY 106 HA3 0.11 0.07 0.48 -0.51 4.01 4.17 3h0iB1 GLU 107 H -0.06 0.50 -0.28 -0.55 8.60 8.21 3h0iB1 GLU 107 HA -0.16 0.04 0.56 -0.75 4.29 3.98 3h0iB1 GLU 107 HB2 -0.84 0.10 0.18 -0.04 2.09 1.49 3h0iB1 GLU 107 HB3 -0.35 -0.03 0.06 -0.04 1.99 1.63 3h0iB1 GLU 107 HG2 -0.58 0.03 0.13 -0.04 2.34 1.88 3h0iB1 GLU 107 HG3 -0.25 0.01 0.15 -0.04 2.34 2.21 3h0iB1 LYS 108 H -0.32 0.05 0.30 -0.55 8.42 7.90 3h0iB1 LYS 108 HA -0.15 0.47 1.12 -0.75 4.32 5.01 3h0iB1 LYS 108 HB2 -0.12 -0.09 0.16 -0.04 1.87 1.79 3h0iB1 LYS 108 HB3 -0.06 0.01 0.11 -0.04 1.79 1.81 3h0iB1 LYS 108 HG2 -0.02 0.06 -0.09 -0.04 1.46 1.36 3h0iB1 LYS 108 HG3 -0.06 0.12 -0.16 -0.04 1.46 1.32 3h0iB1 LYS 108 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.60 3h0iB1 LYS 108 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 3h0iB1 LYS 108 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3h0iB1 LYS 108 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 3h0iB1 PHE 109 H 0.09 0.56 0.39 -0.55 8.34 8.83 3h0iB1 PHE 109 HA -0.01 0.22 1.04 -0.75 4.62 5.12 3h0iB1 PHE 109 HB2 0.01 -0.07 -0.16 -0.04 3.15 2.88 3h0iB1 PHE 109 HB3 -0.04 0.08 -0.20 -0.04 3.06 2.86 3h0iB1 PHE 109 HD2 -0.09 0.02 -0.46 -0.04 7.28 6.72 3h0iB1 PHE 109 HE2 -0.29 0.00 -0.20 -0.04 7.38 6.85 3h0iB1 PHE 109 HZ -0.73 -0.03 -0.18 -0.04 7.32 6.34 3h0iB1 GLN 110 H 0.11 0.50 0.28 -0.55 8.47 8.81 3h0iB1 GLN 110 HA 0.10 0.18 0.85 -0.75 4.36 4.74 3h0iB1 GLN 110 HB2 0.04 0.04 0.08 -0.04 2.15 2.27 3h0iB1 GLN 110 HB3 0.04 -0.02 0.13 -0.04 2.02 2.13 3h0iB1 GLN 110 HG2 -0.01 -0.04 -0.48 -0.04 2.40 1.82 3h0iB1 GLN 110 HG3 0.01 0.08 -0.02 -0.04 2.39 2.42 3h0iB1 GLN 110 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 3h0iB1 GLN 110 HE22 -0.02 0.09 -0.04 -0.04 7.69 7.68 3h0iB1 ILE 111 H -0.04 0.27 0.08 -0.55 8.25 8.01 3h0iB1 ILE 111 HA -0.12 0.12 0.83 -0.75 4.18 4.26 3h0iB1 ILE 111 HB -0.37 0.03 0.03 -0.04 1.89 1.53 3h0iB1 ILE 111 HG12 -0.49 0.04 -0.11 -0.04 1.49 0.89 3h0iB1 ILE 111 HG13 -1.00 0.01 -0.12 -0.04 1.21 0.06 3h0iB1 ILE 111 HG23 -0.61 -0.01 -0.26 -0.04 0.93 0.02 3h0iB1 ILE 111 HD13 -0.08 0.00 -0.31 -0.04 0.88 0.45 3h0iB1 LEU 112 H -0.12 0.69 0.35 -0.55 8.37 8.74 3h0iB1 LEU 112 HA -0.09 0.16 0.71 -0.75 4.35 4.38 3h0iB1 LEU 112 HB2 -0.09 -0.01 -0.06 -0.04 1.64 1.45 3h0iB1 LEU 112 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.54 3h0iB1 LEU 112 HG -0.04 -0.02 -0.22 -0.04 1.64 1.31 3h0iB1 LEU 112 HD13 -0.04 0.00 -0.18 -0.04 0.93 0.67 3h0iB1 LEU 112 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.65 3h0iB1 ASN 113 H -0.17 0.39 0.23 -0.55 8.53 8.42 3h0iB1 ASN 113 HA -0.17 0.13 0.76 -0.75 4.76 4.73 3h0iB1 ASN 113 HB2 -0.07 0.09 -0.15 -0.04 2.88 2.71 3h0iB1 ASN 113 HB3 -0.05 -0.08 0.15 -0.04 2.79 2.77 3h0iB1 ASN 113 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 3h0iB1 ASN 113 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 3h0iB1 SER 114 H -0.32 0.17 0.11 -0.55 8.46 7.87 3h0iB1 SER 114 HA -1.47 0.19 0.75 -0.75 4.49 3.20 3h0iB1 SER 114 HB2 -1.95 0.04 0.10 -0.04 3.95 2.09 3h0iB1 SER 114 HB3 -1.16 -0.01 -0.14 -0.04 3.93 2.58 3h0iB1 SER 115 H -0.11 0.12 -0.03 -0.55 8.46 7.89 3h0iB1 SER 115 HA -0.00 0.21 0.80 -0.75 4.49 4.75 3h0iB1 SER 115 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.99 3h0iB1 SER 115 HB3 -0.06 -0.03 0.03 -0.04 3.93 3.83 3h0iB1 GLU 116 H 0.06 0.16 0.17 -0.55 8.60 8.44 3h0iB1 GLU 116 HA 0.06 0.02 0.32 -0.75 4.29 3.94 3h0iB1 GLU 116 HB2 0.10 0.40 0.02 -0.04 2.09 2.57 3h0iB1 GLU 116 HB3 0.08 -0.02 0.15 -0.04 1.99 2.16 3h0iB1 GLU 116 HG2 0.04 0.00 0.01 -0.04 2.34 2.36 3h0iB1 GLU 116 HG3 0.04 -0.08 -0.18 -0.04 2.34 2.08 3h0iB1 GLY 117 H 0.18 0.23 -0.36 -0.55 8.43 7.93 3h0iB1 GLY 117 HA2 0.11 0.03 0.22 -0.51 4.01 3.86 3h0iB1 GLY 117 HA3 0.11 0.14 0.91 -0.51 4.01 4.66 3h0iB1 ASP 118 H 0.03 0.17 0.11 -0.55 8.40 8.16 3h0iB1 ASP 118 HA -0.33 0.18 0.17 -0.75 4.63 3.90 3h0iB1 ASP 118 HB2 -0.35 0.05 0.07 -0.04 2.71 2.43 3h0iB1 ASP 118 HB3 -0.52 -0.13 0.17 -0.04 2.70 2.18 3h0iB1 TRP 119 H 0.21 0.12 -0.25 -0.55 7.97 7.51 3h0iB1 TRP 119 HA -0.02 0.19 0.95 -0.75 4.62 4.99 3h0iB1 TRP 119 HB2 -0.04 -0.00 0.07 -0.04 3.23 3.22 3h0iB1 TRP 119 HB3 -0.10 0.03 -0.02 -0.04 3.23 3.09 3h0iB1 TRP 119 HD1 -0.05 -0.01 -0.05 -0.04 7.22 7.07 3h0iB1 TRP 119 HE1 -0.05 0.02 -0.05 -0.04 10.20 10.08 3h0iB1 TRP 119 HE3 0.01 0.07 -0.29 -0.04 7.59 7.33 3h0iB1 TRP 119 HZ2 -0.04 0.02 -0.03 -0.04 7.44 7.34 3h0iB1 TRP 119 HZ3 -0.15 0.05 -0.22 -0.04 7.13 6.77 3h0iB1 TRP 119 HH2 -0.06 0.03 -0.04 -0.04 7.19 7.08 3h0iB1 TRP 120 H 0.19 0.66 0.27 -0.55 7.97 8.55 3h0iB1 TRP 120 HA 0.08 0.21 0.64 -0.75 4.62 4.79 3h0iB1 TRP 120 HB2 -0.15 -0.00 0.01 -0.04 3.23 3.05 3h0iB1 TRP 120 HB3 -0.15 0.04 -0.04 -0.04 3.23 3.04 3h0iB1 TRP 120 HD1 -0.01 0.04 -0.52 -0.04 7.22 6.69 3h0iB1 TRP 120 HE1 -0.06 0.18 -0.01 -0.04 10.20 10.27 3h0iB1 TRP 120 HE3 -0.42 -0.02 -0.14 -0.04 7.59 6.97 3h0iB1 TRP 120 HZ2 -0.05 0.00 -0.01 -0.04 7.44 7.35 3h0iB1 TRP 120 HZ3 -0.96 -0.00 -0.12 -0.04 7.13 6.00 3h0iB1 TRP 120 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 3h0iB1 GLU 121 H 0.05 0.57 0.38 -0.55 8.60 9.06 3h0iB1 GLU 121 HA -0.25 0.28 1.05 -0.75 4.29 4.62 3h0iB1 GLU 121 HB2 -0.32 0.02 0.02 -0.04 2.09 1.76 3h0iB1 GLU 121 HB3 -0.16 -0.10 0.08 -0.04 1.99 1.78 3h0iB1 GLU 121 HG2 -0.23 0.03 -0.02 -0.04 2.34 2.08 3h0iB1 GLU 121 HG3 -0.71 0.00 -0.16 -0.04 2.34 1.44 3h0iB1 ALA 122 H -0.11 0.68 0.40 -0.55 8.40 8.82 3h0iB1 ALA 122 HA -0.04 0.11 1.04 -0.75 4.34 4.70 3h0iB1 ALA 122 HB3 -0.12 0.00 -0.20 -0.04 1.41 1.05 3h0iB1 ARG 123 H 0.09 0.71 0.33 -0.55 8.46 9.04 3h0iB1 ARG 123 HA 0.09 0.34 0.92 -0.75 4.34 4.94 3h0iB1 ARG 123 HB2 0.02 -0.02 -0.06 -0.04 1.90 1.80 3h0iB1 ARG 123 HB3 0.04 -0.08 0.08 -0.04 1.80 1.80 3h0iB1 ARG 123 HG2 0.04 0.04 -0.34 -0.04 1.67 1.37 3h0iB1 ARG 123 HG3 0.03 0.21 -0.24 -0.04 1.67 1.63 3h0iB1 ARG 123 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 3h0iB1 ARG 123 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 3h0iB1 SER 124 H 0.14 0.62 0.12 -0.55 8.46 8.79 3h0iB1 SER 124 HA -0.17 0.22 0.78 -0.75 4.49 4.57 3h0iB1 SER 124 HB2 0.12 0.12 0.10 -0.04 3.95 4.24 3h0iB1 SER 124 HB3 0.07 -0.05 0.17 -0.04 3.93 4.08 3h0iB1 LEU 125 H -0.22 0.67 0.34 -0.55 8.37 8.61 3h0iB1 LEU 125 HA -0.03 0.14 0.56 -0.75 4.35 4.27 3h0iB1 LEU 125 HB2 -0.10 -0.00 0.04 -0.04 1.64 1.54 3h0iB1 LEU 125 HB3 -0.04 0.03 0.01 -0.04 1.64 1.60 3h0iB1 LEU 125 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 3h0iB1 LEU 125 HD13 -0.01 -0.00 -0.22 -0.04 0.93 0.66 3h0iB1 LEU 125 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 3h0iB1 THR 126 H -0.12 0.05 0.01 -0.55 8.28 7.67 3h0iB1 THR 126 HA -0.00 0.12 0.45 -0.75 4.39 4.21 3h0iB1 THR 126 HB -0.01 -0.08 0.20 -0.04 4.32 4.39 3h0iB1 THR 126 HG23 0.12 0.02 0.01 -0.04 1.22 1.32 3h0iB1 THR 127 H 0.01 -0.04 -0.09 -0.55 8.28 7.61 3h0iB1 THR 127 HA 0.03 0.27 0.59 -0.75 4.39 4.52 3h0iB1 THR 127 HB 0.05 0.06 0.12 -0.04 4.32 4.51 3h0iB1 THR 127 HG23 0.07 0.00 -0.03 -0.04 1.22 1.22 3h0iB1 GLY 128 H 0.01 0.33 -0.20 -0.55 8.43 8.02 3h0iB1 GLY 128 HA2 0.02 0.11 0.32 -0.51 4.01 3.95 3h0iB1 GLY 128 HA3 0.02 0.08 0.56 -0.51 4.01 4.15 3h0iB1 GLU 129 H 0.05 -0.14 -0.50 -0.55 8.60 7.47 3h0iB1 GLU 129 HA 0.05 0.09 0.34 -0.75 4.29 4.01 3h0iB1 GLU 129 HB2 0.06 0.05 0.03 -0.04 2.09 2.20 3h0iB1 GLU 129 HB3 0.10 -0.11 0.08 -0.04 1.99 2.01 3h0iB1 GLU 129 HG2 0.09 0.07 -0.22 -0.04 2.34 2.24 3h0iB1 GLU 129 HG3 0.06 0.02 0.06 -0.04 2.34 2.43 3h0iB1 THR 130 H 0.04 0.13 0.23 -0.55 8.28 8.12 3h0iB1 THR 130 HA 0.04 0.33 1.29 -0.75 4.39 5.29 3h0iB1 THR 130 HB -0.01 0.06 0.13 -0.04 4.32 4.46 3h0iB1 THR 130 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 3h0iB1 GLY 131 H -0.03 0.57 0.39 -0.55 8.43 8.81 3h0iB1 GLY 131 HA2 -0.09 0.05 0.47 -0.51 4.01 3.93 3h0iB1 GLY 131 HA3 0.05 0.11 0.30 -0.51 4.01 3.97 3h0iB1 TYR 132 H 0.21 0.56 0.38 -0.55 8.29 8.89 3h0iB1 TYR 132 HA 0.15 0.37 0.79 -0.75 4.56 5.12 3h0iB1 TYR 132 HB2 0.10 -0.10 -0.05 -0.04 3.06 2.97 3h0iB1 TYR 132 HB3 0.38 -0.02 -0.11 -0.04 2.98 3.19 3h0iB1 TYR 132 HD2 0.15 0.07 -0.33 -0.04 7.15 6.99 3h0iB1 TYR 132 HE2 0.07 0.04 -0.11 -0.04 6.85 6.81 3h0iB1 ILE 133 H 0.28 0.71 0.35 -0.55 8.25 9.04 3h0iB1 ILE 133 HA 0.09 0.16 0.69 -0.75 4.18 4.37 3h0iB1 ILE 133 HB -0.33 0.07 -0.07 -0.04 1.89 1.52 3h0iB1 ILE 133 HG12 -0.13 0.04 -0.17 -0.04 1.49 1.19 3h0iB1 ILE 133 HG13 -0.22 -0.07 -0.36 -0.04 1.21 0.52 3h0iB1 ILE 133 HG23 -0.23 0.02 -0.36 -0.04 0.93 0.32 3h0iB1 ILE 133 HD13 -0.67 0.00 -0.28 -0.04 0.88 -0.11 3h0iB1 PRO 134 HA -1.39 0.24 0.85 -0.51 4.44 3.63 3h0iB1 PRO 134 HB2 -0.68 -0.06 0.03 -0.04 2.28 1.53 3h0iB1 PRO 134 HB3 -1.58 0.04 0.10 -0.04 2.02 0.54 3h0iB1 PRO 134 HG2 -0.99 0.00 0.09 -0.04 2.03 1.09 3h0iB1 PRO 134 HG3 -1.59 0.08 0.04 -0.04 2.03 0.52 3h0iB1 PRO 134 HD2 -0.48 0.14 0.17 -0.04 3.68 3.47 3h0iB1 PRO 134 HD3 -0.73 0.13 0.08 -0.04 3.65 3.09 3h0iB1 SER 135 H -0.93 0.82 0.42 -0.55 8.46 8.23 3h0iB1 SER 135 HA -1.06 0.08 0.30 -0.75 4.49 3.05 3h0iB1 SER 135 HB2 -2.25 0.03 0.07 -0.04 3.95 1.76 3h0iB1 SER 135 HB3 -2.77 0.04 0.08 -0.04 3.93 1.25 3h0iB1 ASN 136 H -0.39 0.05 -0.23 -0.55 8.53 7.42 3h0iB1 ASN 136 HA -0.16 0.18 0.39 -0.75 4.76 4.41 3h0iB1 ASN 136 HB2 -0.06 0.04 0.12 -0.04 2.88 2.94 3h0iB1 ASN 136 HB3 -0.16 -0.03 0.06 -0.04 2.79 2.62 3h0iB1 ASN 136 HD21 0.11 -0.01 -0.05 -0.04 7.03 7.04 3h0iB1 ASN 136 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 3h0iB1 TYR 137 H -0.02 0.37 -0.61 -0.55 8.29 7.48 3h0iB1 TYR 137 HA 0.07 0.16 0.82 -0.75 4.56 4.86 3h0iB1 TYR 137 HB2 -0.03 0.24 0.04 -0.04 3.06 3.27 3h0iB1 TYR 137 HB3 0.28 -0.07 0.07 -0.04 2.98 3.22 3h0iB1 TYR 137 HD2 0.09 -0.06 -0.24 -0.04 7.15 6.90 3h0iB1 TYR 137 HE2 0.07 0.06 -0.03 -0.04 6.85 6.92 3h0iB1 VAL 138 H -0.11 0.47 -0.15 -0.55 8.24 7.91 3h0iB1 VAL 138 HA 0.00 0.24 0.95 -0.75 4.13 4.56 3h0iB1 VAL 138 HB 0.27 -0.06 -0.15 -0.04 2.12 2.14 3h0iB1 VAL 138 HG13 -0.26 -0.02 -0.42 -0.04 0.97 0.23 3h0iB1 VAL 138 HG23 -0.12 -0.00 -0.14 -0.04 0.95 0.64 3h0iB1 ALA 139 H 0.08 0.41 0.31 -0.55 8.40 8.65 3h0iB1 ALA 139 HA 0.03 0.17 0.73 -0.75 4.34 4.52 3h0iB1 ALA 139 HB3 -0.07 0.02 -0.01 -0.04 1.41 1.30 3h0iB1 PRO 140 HA -1.30 0.17 0.59 -0.51 4.44 3.40 3h0iB1 PRO 140 HB2 -0.30 0.00 -0.11 -0.04 2.28 1.83 3h0iB1 PRO 140 HB3 -0.67 0.04 0.03 -0.04 2.02 1.38 3h0iB1 PRO 140 HG2 -0.14 0.01 0.05 -0.04 2.03 1.92 3h0iB1 PRO 140 HG3 -0.21 0.03 0.04 -0.04 2.03 1.85 3h0iB1 PRO 140 HD2 -0.15 0.09 0.19 -0.04 3.68 3.77 3h0iB1 PRO 140 HD3 -0.06 0.15 0.21 -0.04 3.65 3.90 3h0iB1 VAL 141 H -0.28 0.90 0.38 -0.55 8.24 8.69 3h0iB1 VAL 141 HA -0.10 0.04 0.57 -0.75 4.13 3.89 3h0iB1 VAL 141 HB -0.06 0.01 0.11 -0.04 2.12 2.14 3h0iB1 VAL 141 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.78 3h0iB1 VAL 141 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.62 3h0iB1 ASP 142 H -0.06 0.10 0.06 -0.55 8.40 7.95 3h0iB1 ASP 142 HA -0.06 0.10 0.03 -0.75 4.63 3.95 3h0iB1 ASP 142 HB2 -0.03 0.01 0.06 -0.04 2.71 2.71 3h0iB1 ASP 142 HB3 -0.04 0.03 0.07 -0.04 2.70 2.72