============================================================================= 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 28.107 5.130 -5.640 -99.200 -91.000 TYR 8 0.840 23.134 18.143 -6.142 -99.200 -91.000 TYR 10 0.840 18.665 14.123 1.993 -99.200 -91.000 PHE 20 1.000 24.041 13.382 1.511 -99.200 -91.000 HIS 21 0.900 29.146 20.565 3.620 -99.200 -91.000 PHE 26 1.000 27.307 9.849 1.544 -99.200 -91.000 TRP 36 1.040 13.900 8.004 -1.176 -99.200 -91.000 TRP6 36 1.020 14.735 9.826 0.026 -99.200 -91.000 TRP 37 1.040 20.458 4.077 -4.745 -99.200 -91.000 TRP6 37 1.020 22.429 4.576 -5.965 -99.200 -91.000 TYR 49 0.840 16.455 3.735 4.050 -99.200 -91.000 TYR 54 0.840 19.934 15.504 -2.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0iA1 VAL 84 HA 0.02 -0.06 0.15 -0.75 4.13 3.49 3h0iA1 VAL 84 HB 0.07 0.01 0.10 -0.04 2.12 2.25 3h0iA1 VAL 84 HG13 0.01 -0.00 0.05 -0.04 0.97 0.99 3h0iA1 VAL 84 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.88 3h0iA1 THR 85 H 0.07 0.07 0.11 -0.55 8.28 7.98 3h0iA1 THR 85 HA -0.01 0.11 0.74 -0.75 4.39 4.49 3h0iA1 THR 85 HB 0.12 -0.05 0.14 -0.04 4.32 4.49 3h0iA1 THR 85 HG23 -0.21 0.05 0.03 -0.04 1.22 1.04 3h0iA1 LEU 86 H -0.00 0.16 0.24 -0.55 8.37 8.22 3h0iA1 LEU 86 HA 0.20 0.18 0.93 -0.75 4.35 4.91 3h0iA1 LEU 86 HB2 0.01 -0.04 0.13 -0.04 1.64 1.70 3h0iA1 LEU 86 HB3 0.07 -0.01 0.12 -0.04 1.64 1.78 3h0iA1 LEU 86 HG 0.03 0.10 0.00 -0.04 1.64 1.73 3h0iA1 LEU 86 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.86 3h0iA1 LEU 86 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.81 3h0iA1 PHE 87 H 0.37 0.78 0.42 -0.55 8.34 9.35 3h0iA1 PHE 87 HA 0.08 0.19 1.06 -0.75 4.62 5.19 3h0iA1 PHE 87 HB2 0.19 -0.05 -0.05 -0.04 3.15 3.19 3h0iA1 PHE 87 HB3 0.14 0.00 -0.14 -0.04 3.06 3.02 3h0iA1 PHE 87 HD2 0.12 0.01 -0.41 -0.04 7.28 6.96 3h0iA1 PHE 87 HE2 0.18 0.04 -0.12 -0.04 7.38 7.44 3h0iA1 PHE 87 HZ 0.09 -0.01 -0.07 -0.04 7.32 7.29 3h0iA1 VAL 88 H 0.14 0.71 0.32 -0.55 8.24 8.85 3h0iA1 VAL 88 HA 0.10 0.34 1.06 -0.75 4.13 4.87 3h0iA1 VAL 88 HB 0.01 -0.05 -0.14 -0.04 2.12 1.90 3h0iA1 VAL 88 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 3h0iA1 VAL 88 HG23 0.01 0.05 -0.08 -0.04 0.95 0.88 3h0iA1 ALA 89 H 0.12 0.54 0.13 -0.55 8.40 8.64 3h0iA1 ALA 89 HA 0.10 0.21 0.60 -0.75 4.34 4.50 3h0iA1 ALA 89 HB3 0.33 0.01 0.05 -0.04 1.41 1.76 3h0iA1 LEU 90 H -0.07 1.03 0.43 -0.55 8.37 9.22 3h0iA1 LEU 90 HA -0.24 0.05 0.62 -0.75 4.35 4.03 3h0iA1 LEU 90 HB2 -0.90 0.05 0.05 -0.04 1.64 0.79 3h0iA1 LEU 90 HB3 -1.11 -0.06 0.02 -0.04 1.64 0.45 3h0iA1 LEU 90 HG -0.17 0.02 -0.30 -0.04 1.64 1.15 3h0iA1 LEU 90 HD13 -0.17 0.03 -0.09 -0.04 0.93 0.65 3h0iA1 LEU 90 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.60 3h0iA1 TYR 91 H 0.08 0.29 0.04 -0.55 8.29 8.15 3h0iA1 TYR 91 HA -0.02 0.13 0.79 -0.75 4.56 4.70 3h0iA1 TYR 91 HB2 -0.23 0.08 -0.07 -0.04 3.06 2.80 3h0iA1 TYR 91 HB3 -0.13 -0.02 0.13 -0.04 2.98 2.92 3h0iA1 TYR 91 HD2 -0.52 -0.01 -0.02 -0.04 7.15 6.56 3h0iA1 TYR 91 HE2 -0.20 0.09 -0.02 -0.04 6.85 6.68 3h0iA1 ASP 92 H 0.07 0.12 0.16 -0.55 8.40 8.20 3h0iA1 ASP 92 HA 0.08 0.07 0.71 -0.75 4.63 4.74 3h0iA1 ASP 92 HB2 -0.00 -0.00 0.08 -0.04 2.71 2.75 3h0iA1 ASP 92 HB3 -0.02 0.07 0.04 -0.04 2.70 2.76 3h0iA1 TYR 93 H -0.23 0.71 0.27 -0.55 8.29 8.49 3h0iA1 TYR 93 HA -0.08 0.11 0.79 -0.75 4.56 4.63 3h0iA1 TYR 93 HB2 -0.47 0.05 -0.22 -0.04 3.06 2.38 3h0iA1 TYR 93 HB3 -1.93 -0.03 0.05 -0.04 2.98 1.03 3h0iA1 TYR 93 HD2 -0.27 0.13 0.02 -0.04 7.15 7.00 3h0iA1 TYR 93 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 3h0iA1 GLU 94 H -0.41 0.21 0.11 -0.55 8.60 7.97 3h0iA1 GLU 94 HA -0.24 0.07 0.86 -0.75 4.29 4.22 3h0iA1 GLU 94 HB2 -0.19 -0.00 0.09 -0.04 2.09 1.95 3h0iA1 GLU 94 HB3 -0.15 0.10 0.01 -0.04 1.99 1.91 3h0iA1 GLU 94 HG2 -0.06 0.03 -0.02 -0.04 2.34 2.25 3h0iA1 GLU 94 HG3 -0.08 0.02 -0.04 -0.04 2.34 2.20 3h0iA1 ALA 95 H -0.19 0.09 0.06 -0.55 8.40 7.81 3h0iA1 ALA 95 HA -0.25 -0.01 0.18 -0.75 4.34 3.50 3h0iA1 ALA 95 HB3 -0.02 0.04 -0.12 -0.04 1.41 1.27 3h0iA1 ILE 96 H -0.01 -0.00 0.17 -0.55 8.25 7.86 3h0iA1 ILE 96 HA -0.05 0.17 0.69 -0.75 4.18 4.24 3h0iA1 ILE 96 HB 0.10 -0.11 0.15 -0.04 1.89 1.99 3h0iA1 ILE 96 HG12 -0.00 0.05 -0.01 -0.04 1.49 1.48 3h0iA1 ILE 96 HG13 -0.04 0.11 0.02 -0.04 1.21 1.25 3h0iA1 ILE 96 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.84 3h0iA1 ILE 96 HD13 0.29 -0.01 0.01 -0.04 0.88 1.13 3h0iA1 THR 97 H -0.05 0.00 0.14 -0.55 8.28 7.82 3h0iA1 THR 97 HA -0.07 0.25 0.75 -0.75 4.39 4.56 3h0iA1 THR 97 HB -0.14 0.05 0.13 -0.04 4.32 4.32 3h0iA1 THR 97 HG23 -0.30 0.03 -0.01 -0.04 1.22 0.90 3h0iA1 GLU 98 H -0.04 0.17 0.15 -0.55 8.60 8.33 3h0iA1 GLU 98 HA -0.00 0.15 0.41 -0.75 4.29 4.10 3h0iA1 GLU 98 HB2 -0.00 0.06 0.14 -0.04 2.09 2.24 3h0iA1 GLU 98 HB3 -0.02 0.01 0.13 -0.04 1.99 2.08 3h0iA1 GLU 98 HG2 -0.02 -0.08 0.05 -0.04 2.34 2.24 3h0iA1 GLU 98 HG3 -0.00 0.04 -0.12 -0.04 2.34 2.22 3h0iA1 ASP 99 H -0.01 -0.08 -0.46 -0.55 8.40 7.29 3h0iA1 ASP 99 HA 0.08 0.27 0.74 -0.75 4.63 4.98 3h0iA1 ASP 99 HB2 0.03 -0.06 0.00 -0.04 2.71 2.64 3h0iA1 ASP 99 HB3 0.36 -0.01 0.12 -0.04 2.70 3.13 3h0iA1 ASP 100 H 0.07 0.37 -0.22 -0.55 8.40 8.07 3h0iA1 ASP 100 HA 0.27 -0.02 0.58 -0.75 4.63 4.71 3h0iA1 ASP 100 HB2 0.11 0.04 0.03 -0.04 2.71 2.85 3h0iA1 ASP 100 HB3 0.39 0.21 -0.04 -0.04 2.70 3.23 3h0iA1 LEU 101 H 0.28 0.57 0.02 -0.55 8.37 8.69 3h0iA1 LEU 101 HA 0.19 0.10 0.61 -0.75 4.35 4.50 3h0iA1 LEU 101 HB2 0.18 -0.04 -0.28 -0.04 1.64 1.45 3h0iA1 LEU 101 HB3 0.31 0.01 -0.18 -0.04 1.64 1.73 3h0iA1 LEU 101 HG 0.49 0.08 -0.29 -0.04 1.64 1.88 3h0iA1 LEU 101 HD13 0.20 -0.05 -0.18 -0.04 0.93 0.86 3h0iA1 LEU 101 HD23 0.24 -0.04 -0.22 -0.04 0.89 0.83 3h0iA1 SER 102 H 0.15 0.13 0.03 -0.55 8.46 8.23 3h0iA1 SER 102 HA 0.03 0.24 0.80 -0.75 4.49 4.80 3h0iA1 SER 102 HB2 0.08 -0.01 0.12 -0.04 3.95 4.10 3h0iA1 SER 102 HB3 0.04 0.05 0.10 -0.04 3.93 4.07 3h0iA1 PHE 103 H -0.09 0.67 0.35 -0.55 8.34 8.71 3h0iA1 PHE 103 HA 0.21 0.03 0.53 -0.75 4.62 4.64 3h0iA1 PHE 103 HB2 0.39 -0.04 0.06 -0.04 3.15 3.52 3h0iA1 PHE 103 HB3 0.46 0.13 -0.24 -0.04 3.06 3.37 3h0iA1 PHE 103 HD2 0.32 0.07 -0.48 -0.04 7.28 7.15 3h0iA1 PHE 103 HE2 0.08 0.09 -0.09 -0.04 7.38 7.42 3h0iA1 PHE 103 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.12 3h0iA1 HIS 104 H 0.44 0.15 0.18 -0.55 8.41 8.64 3h0iA1 HIS 104 HA 0.18 0.07 0.92 -0.75 4.63 5.05 3h0iA1 HIS 104 HB2 0.12 -0.03 0.04 -0.04 3.26 3.35 3h0iA1 HIS 104 HB3 0.11 0.05 0.03 -0.04 3.20 3.36 3h0iA1 HIS 104 HD2 0.06 -0.01 0.01 -0.04 6.97 6.99 3h0iA1 HIS 104 HE1 0.05 0.01 0.00 -0.04 7.75 7.76 3h0iA1 LYS 105 H -0.25 0.03 -0.02 -0.55 8.42 7.62 3h0iA1 LYS 105 HA 0.15 0.16 0.13 -0.75 4.32 4.00 3h0iA1 LYS 105 HB2 -0.04 -0.15 -0.11 -0.04 1.87 1.52 3h0iA1 LYS 105 HB3 -0.10 -0.04 -0.01 -0.04 1.79 1.60 3h0iA1 LYS 105 HG2 0.03 0.01 -0.28 -0.04 1.46 1.17 3h0iA1 LYS 105 HG3 -0.01 0.17 -0.31 -0.04 1.46 1.27 3h0iA1 LYS 105 HD2 -0.01 0.11 0.01 -0.04 1.69 1.77 3h0iA1 LYS 105 HD3 0.00 -0.10 0.02 -0.04 1.68 1.56 3h0iA1 LYS 105 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 3h0iA1 LYS 105 HE3 0.04 0.00 -0.09 -0.04 2.99 2.90 3h0iA1 GLY 106 H 0.08 0.73 0.23 -0.55 8.43 8.92 3h0iA1 GLY 106 HA2 0.03 0.03 0.37 -0.51 4.01 3.93 3h0iA1 GLY 106 HA3 0.07 0.06 0.52 -0.51 4.01 4.14 3h0iA1 GLU 107 H 0.13 0.51 -0.52 -0.55 8.60 8.18 3h0iA1 GLU 107 HA -0.09 -0.01 0.52 -0.75 4.29 3.96 3h0iA1 GLU 107 HB2 0.12 0.00 0.19 -0.04 2.09 2.36 3h0iA1 GLU 107 HB3 -0.05 0.02 0.10 -0.04 1.99 2.02 3h0iA1 GLU 107 HG2 -0.69 0.06 -0.02 -0.04 2.34 1.65 3h0iA1 GLU 107 HG3 -0.20 -0.09 0.20 -0.04 2.34 2.21 3h0iA1 LYS 108 H -0.27 0.02 0.26 -0.55 8.42 7.88 3h0iA1 LYS 108 HA -0.20 0.46 1.18 -0.75 4.32 5.02 3h0iA1 LYS 108 HB2 -0.11 -0.09 0.12 -0.04 1.87 1.75 3h0iA1 LYS 108 HB3 -0.06 0.01 0.05 -0.04 1.79 1.75 3h0iA1 LYS 108 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.38 3h0iA1 LYS 108 HG3 -0.06 0.12 -0.16 -0.04 1.46 1.32 3h0iA1 LYS 108 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 3h0iA1 LYS 108 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.55 3h0iA1 LYS 108 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3h0iA1 LYS 108 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 3h0iA1 PHE 109 H 0.10 0.59 0.38 -0.55 8.34 8.86 3h0iA1 PHE 109 HA 0.02 0.24 1.08 -0.75 4.62 5.21 3h0iA1 PHE 109 HB2 0.05 -0.06 -0.15 -0.04 3.15 2.96 3h0iA1 PHE 109 HB3 -0.00 0.07 -0.18 -0.04 3.06 2.91 3h0iA1 PHE 109 HD2 -0.05 0.03 -0.46 -0.04 7.28 6.76 3h0iA1 PHE 109 HE2 -0.26 0.00 -0.22 -0.04 7.38 6.86 3h0iA1 PHE 109 HZ -1.20 -0.03 -0.21 -0.04 7.32 5.84 3h0iA1 GLN 110 H 0.14 0.40 0.26 -0.55 8.47 8.73 3h0iA1 GLN 110 HA 0.15 0.18 0.77 -0.75 4.36 4.71 3h0iA1 GLN 110 HB2 0.07 0.01 0.12 -0.04 2.15 2.31 3h0iA1 GLN 110 HB3 0.07 -0.08 0.09 -0.04 2.02 2.06 3h0iA1 GLN 110 HG2 0.04 0.10 -0.15 -0.04 2.40 2.35 3h0iA1 GLN 110 HG3 0.05 0.05 -0.00 -0.04 2.39 2.45 3h0iA1 GLN 110 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.85 3h0iA1 GLN 110 HE22 0.01 0.08 -0.08 -0.04 7.69 7.66 3h0iA1 ILE 111 H 0.08 0.28 0.06 -0.55 8.25 8.12 3h0iA1 ILE 111 HA -0.05 0.09 0.84 -0.75 4.18 4.30 3h0iA1 ILE 111 HB -0.27 0.04 0.05 -0.04 1.89 1.67 3h0iA1 ILE 111 HG12 -0.22 -0.01 -0.18 -0.04 1.49 1.04 3h0iA1 ILE 111 HG13 -1.37 0.04 -0.14 -0.04 1.21 -0.30 3h0iA1 ILE 111 HG23 -0.39 0.00 -0.26 -0.04 0.93 0.23 3h0iA1 ILE 111 HD13 -0.10 -0.00 -0.27 -0.04 0.88 0.47 3h0iA1 LEU 112 H -0.06 0.59 0.39 -0.55 8.37 8.75 3h0iA1 LEU 112 HA -0.05 0.11 0.41 -0.75 4.35 4.07 3h0iA1 LEU 112 HB2 -0.06 -0.03 -0.12 -0.04 1.64 1.39 3h0iA1 LEU 112 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.43 3h0iA1 LEU 112 HG -0.01 -0.00 -0.18 -0.04 1.64 1.41 3h0iA1 LEU 112 HD13 -0.02 -0.00 -0.22 -0.04 0.93 0.64 3h0iA1 LEU 112 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 3h0iA1 ASN 113 H -0.08 0.41 0.28 -0.55 8.53 8.59 3h0iA1 ASN 113 HA -0.15 0.18 0.44 -0.75 4.76 4.47 3h0iA1 ASN 113 HB2 -0.05 0.06 -0.13 -0.04 2.88 2.72 3h0iA1 ASN 113 HB3 -0.01 -0.11 0.06 -0.04 2.79 2.69 3h0iA1 ASN 113 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.93 3h0iA1 ASN 113 HD22 0.02 -0.06 -0.11 -0.04 7.74 7.56 3h0iA1 SER 114 H -0.28 0.26 -0.03 -0.55 8.46 7.87 3h0iA1 SER 114 HA -0.90 0.11 0.95 -0.75 4.49 3.89 3h0iA1 SER 114 HB2 -2.70 0.09 0.02 -0.04 3.95 1.32 3h0iA1 SER 114 HB3 -1.22 -0.00 -0.27 -0.04 3.93 2.40 3h0iA1 SER 115 H -0.05 0.15 0.13 -0.55 8.46 8.14 3h0iA1 SER 115 HA -0.06 0.22 0.82 -0.75 4.49 4.72 3h0iA1 SER 115 HB2 0.05 -0.01 0.18 -0.04 3.95 4.13 3h0iA1 SER 115 HB3 0.02 0.05 0.08 -0.04 3.93 4.03 3h0iA1 GLU 116 H 0.05 0.14 0.12 -0.55 8.60 8.37 3h0iA1 GLU 116 HA 0.14 0.16 0.54 -0.75 4.29 4.38 3h0iA1 GLU 116 HB2 0.07 0.04 0.14 -0.04 2.09 2.30 3h0iA1 GLU 116 HB3 0.05 0.01 0.14 -0.04 1.99 2.16 3h0iA1 GLU 116 HG2 0.06 -0.09 0.00 -0.04 2.34 2.27 3h0iA1 GLU 116 HG3 0.07 0.01 -0.20 -0.04 2.34 2.17 3h0iA1 GLY 117 H 0.19 -0.14 -0.65 -0.55 8.43 7.28 3h0iA1 GLY 117 HA2 0.17 -0.04 0.48 -0.51 4.01 4.11 3h0iA1 GLY 117 HA3 0.29 0.17 0.26 -0.51 4.01 4.22 3h0iA1 ASP 118 H 0.11 0.12 0.18 -0.55 8.40 8.26 3h0iA1 ASP 118 HA -0.23 0.18 0.76 -0.75 4.63 4.58 3h0iA1 ASP 118 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.74 3h0iA1 ASP 118 HB3 -0.56 -0.03 0.10 -0.04 2.70 2.16 3h0iA1 TRP 119 H 0.26 0.02 -0.02 -0.55 7.97 7.68 3h0iA1 TRP 119 HA -0.10 0.28 0.97 -0.75 4.62 5.02 3h0iA1 TRP 119 HB2 0.03 -0.06 0.06 -0.04 3.23 3.22 3h0iA1 TRP 119 HB3 0.09 0.07 -0.05 -0.04 3.23 3.30 3h0iA1 TRP 119 HD1 -0.04 -0.07 0.02 -0.04 7.22 7.09 3h0iA1 TRP 119 HE1 -0.05 0.03 -0.05 -0.04 10.20 10.10 3h0iA1 TRP 119 HE3 -0.02 0.08 -0.40 -0.04 7.59 7.22 3h0iA1 TRP 119 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.35 3h0iA1 TRP 119 HZ3 -0.03 0.06 -0.19 -0.04 7.13 6.92 3h0iA1 TRP 119 HH2 0.08 0.01 -0.04 -0.04 7.19 7.20 3h0iA1 TRP 120 H 0.17 0.58 0.30 -0.55 7.97 8.48 3h0iA1 TRP 120 HA 0.08 0.11 0.90 -0.75 4.62 4.95 3h0iA1 TRP 120 HB2 -0.14 -0.05 -0.05 -0.04 3.23 2.95 3h0iA1 TRP 120 HB3 -0.12 0.21 0.17 -0.04 3.23 3.44 3h0iA1 TRP 120 HD1 0.01 0.10 -0.41 -0.04 7.22 6.88 3h0iA1 TRP 120 HE1 -0.04 0.30 -0.05 -0.04 10.20 10.37 3h0iA1 TRP 120 HE3 -0.44 -0.03 -0.13 -0.04 7.59 6.94 3h0iA1 TRP 120 HZ2 -0.03 0.01 -0.07 -0.04 7.44 7.31 3h0iA1 TRP 120 HZ3 -0.70 -0.01 -0.13 -0.04 7.13 6.25 3h0iA1 TRP 120 HH2 0.04 0.01 -0.06 -0.04 7.19 7.14 3h0iA1 GLU 121 H 0.12 0.45 0.31 -0.55 8.60 8.92 3h0iA1 GLU 121 HA -0.11 0.24 0.96 -0.75 4.29 4.62 3h0iA1 GLU 121 HB2 -0.30 -0.02 -0.00 -0.04 2.09 1.72 3h0iA1 GLU 121 HB3 -0.13 -0.09 0.08 -0.04 1.99 1.81 3h0iA1 GLU 121 HG2 -0.21 0.07 -0.06 -0.04 2.34 2.10 3h0iA1 GLU 121 HG3 -0.62 -0.04 -0.27 -0.04 2.34 1.37 3h0iA1 ALA 122 H -0.06 0.73 0.37 -0.55 8.40 8.90 3h0iA1 ALA 122 HA -0.01 0.09 1.01 -0.75 4.34 4.68 3h0iA1 ALA 122 HB3 -0.09 0.01 -0.14 -0.04 1.41 1.15 3h0iA1 ARG 123 H 0.12 0.64 0.32 -0.55 8.46 8.99 3h0iA1 ARG 123 HA 0.11 0.30 0.93 -0.75 4.34 4.93 3h0iA1 ARG 123 HB2 0.04 -0.04 -0.04 -0.04 1.90 1.83 3h0iA1 ARG 123 HB3 0.07 -0.06 0.10 -0.04 1.80 1.86 3h0iA1 ARG 123 HG2 0.06 0.06 -0.32 -0.04 1.67 1.43 3h0iA1 ARG 123 HG3 0.05 0.07 -0.30 -0.04 1.67 1.46 3h0iA1 ARG 123 HD2 0.03 0.06 -0.07 -0.04 3.22 3.20 3h0iA1 ARG 123 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.10 3h0iA1 SER 124 H 0.16 0.75 0.23 -0.55 8.46 9.05 3h0iA1 SER 124 HA -0.06 0.23 0.71 -0.75 4.49 4.61 3h0iA1 SER 124 HB2 0.23 0.14 0.10 -0.04 3.95 4.38 3h0iA1 SER 124 HB3 0.11 -0.11 0.25 -0.04 3.93 4.14 3h0iA1 LEU 125 H -0.19 0.81 0.43 -0.55 8.37 8.87 3h0iA1 LEU 125 HA -0.02 0.16 0.58 -0.75 4.35 4.32 3h0iA1 LEU 125 HB2 -0.10 0.03 0.04 -0.04 1.64 1.57 3h0iA1 LEU 125 HB3 -0.04 0.02 0.03 -0.04 1.64 1.61 3h0iA1 LEU 125 HG -0.00 0.03 -0.02 -0.04 1.64 1.60 3h0iA1 LEU 125 HD13 0.02 0.01 -0.22 -0.04 0.93 0.69 3h0iA1 LEU 125 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 3h0iA1 THR 126 H -0.10 0.00 0.06 -0.55 8.28 7.69 3h0iA1 THR 126 HA -0.03 0.35 1.20 -0.75 4.39 5.16 3h0iA1 THR 126 HB -0.02 0.08 0.14 -0.04 4.32 4.47 3h0iA1 THR 126 HG23 -0.07 0.01 0.11 -0.04 1.22 1.22 3h0iA1 THR 127 H 0.02 -0.02 0.01 -0.55 8.28 7.74 3h0iA1 THR 127 HA 0.02 0.28 0.79 -0.75 4.39 4.73 3h0iA1 THR 127 HB 0.05 0.06 0.10 -0.04 4.32 4.49 3h0iA1 THR 127 HG23 0.05 0.00 -0.02 -0.04 1.22 1.22 3h0iA1 GLY 128 H 0.02 0.14 -0.26 -0.55 8.43 7.78 3h0iA1 GLY 128 HA2 0.03 0.23 0.35 -0.51 4.01 4.11 3h0iA1 GLY 128 HA3 0.02 0.07 0.56 -0.51 4.01 4.15 3h0iA1 GLU 129 H 0.07 -0.12 -0.22 -0.55 8.60 7.78 3h0iA1 GLU 129 HA 0.05 0.19 0.68 -0.75 4.29 4.46 3h0iA1 GLU 129 HB2 0.11 -0.08 0.08 -0.04 2.09 2.16 3h0iA1 GLU 129 HB3 0.09 0.08 0.07 -0.04 1.99 2.18 3h0iA1 GLU 129 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 3h0iA1 GLU 129 HG3 0.05 0.08 -0.15 -0.04 2.34 2.29 3h0iA1 THR 130 H 0.05 0.21 0.23 -0.55 8.28 8.22 3h0iA1 THR 130 HA 0.06 0.28 1.13 -0.75 4.39 5.09 3h0iA1 THR 130 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 3h0iA1 THR 130 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.02 3h0iA1 GLY 131 H -0.01 0.66 0.41 -0.55 8.43 8.94 3h0iA1 GLY 131 HA2 -0.13 0.04 0.35 -0.51 4.01 3.76 3h0iA1 GLY 131 HA3 0.06 0.17 0.35 -0.51 4.01 4.07 3h0iA1 TYR 132 H 0.22 0.48 0.30 -0.55 8.29 8.73 3h0iA1 TYR 132 HA 0.14 0.25 0.83 -0.75 4.56 5.03 3h0iA1 TYR 132 HB2 0.03 -0.12 -0.01 -0.04 3.06 2.92 3h0iA1 TYR 132 HB3 0.28 0.03 -0.01 -0.04 2.98 3.24 3h0iA1 TYR 132 HD2 0.07 0.08 -0.22 -0.04 7.15 7.03 3h0iA1 TYR 132 HE2 0.02 0.00 -0.07 -0.04 6.85 6.76 3h0iA1 ILE 133 H 0.27 0.79 0.44 -0.55 8.25 9.20 3h0iA1 ILE 133 HA 0.08 0.20 0.84 -0.75 4.18 4.54 3h0iA1 ILE 133 HB -0.16 0.07 -0.05 -0.04 1.89 1.72 3h0iA1 ILE 133 HG12 -0.08 -0.01 -0.22 -0.04 1.49 1.14 3h0iA1 ILE 133 HG13 -0.19 -0.11 -0.43 -0.04 1.21 0.43 3h0iA1 ILE 133 HG23 -0.07 0.04 -0.32 -0.04 0.93 0.54 3h0iA1 ILE 133 HD13 -0.56 0.01 -0.27 -0.04 0.88 0.02 3h0iA1 PRO 134 HA -1.11 0.23 0.71 -0.51 4.44 3.75 3h0iA1 PRO 134 HB2 -0.70 -0.09 0.07 -0.04 2.28 1.52 3h0iA1 PRO 134 HB3 -0.97 0.06 0.10 -0.04 2.02 1.18 3h0iA1 PRO 134 HG2 -2.35 0.08 0.05 -0.04 2.03 -0.23 3h0iA1 PRO 134 HG3 -1.40 0.03 0.03 -0.04 2.03 0.65 3h0iA1 PRO 134 HD2 -0.66 0.11 0.15 -0.04 3.68 3.24 3h0iA1 PRO 134 HD3 -1.18 0.18 0.18 -0.04 3.65 2.78 3h0iA1 SER 135 H -0.78 0.78 0.31 -0.55 8.46 8.22 3h0iA1 SER 135 HA -1.27 0.05 0.33 -0.75 4.49 2.84 3h0iA1 SER 135 HB2 -2.26 0.02 -0.02 -0.04 3.95 1.65 3h0iA1 SER 135 HB3 -1.91 -0.02 -0.17 -0.04 3.93 1.79 3h0iA1 ASN 136 H -0.38 0.07 -0.19 -0.55 8.53 7.47 3h0iA1 ASN 136 HA -0.17 0.28 0.88 -0.75 4.76 5.00 3h0iA1 ASN 136 HB2 -0.03 0.02 0.14 -0.04 2.88 2.98 3h0iA1 ASN 136 HB3 -0.13 0.01 0.07 -0.04 2.79 2.70 3h0iA1 ASN 136 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 3h0iA1 ASN 136 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 3h0iA1 TYR 137 H -0.04 0.47 -0.42 -0.55 8.29 7.75 3h0iA1 TYR 137 HA 0.19 0.15 0.76 -0.75 4.56 4.90 3h0iA1 TYR 137 HB2 -0.02 0.18 0.07 -0.04 3.06 3.25 3h0iA1 TYR 137 HB3 0.33 -0.07 0.08 -0.04 2.98 3.28 3h0iA1 TYR 137 HD2 0.07 -0.05 -0.26 -0.04 7.15 6.86 3h0iA1 TYR 137 HE2 0.02 0.07 -0.01 -0.04 6.85 6.90 3h0iA1 VAL 138 H -0.11 0.32 -0.32 -0.55 8.24 7.58 3h0iA1 VAL 138 HA 0.03 0.27 1.08 -0.75 4.13 4.76 3h0iA1 VAL 138 HB 0.25 -0.02 -0.16 -0.04 2.12 2.15 3h0iA1 VAL 138 HG13 -0.30 -0.03 -0.42 -0.04 0.97 0.18 3h0iA1 VAL 138 HG23 -0.17 -0.00 -0.17 -0.04 0.95 0.57 3h0iA1 ALA 139 H 0.12 0.56 0.31 -0.55 8.40 8.85 3h0iA1 ALA 139 HA 0.11 0.17 0.74 -0.75 4.34 4.61 3h0iA1 ALA 139 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.33 3h0iA1 PRO 140 HA -1.22 0.13 0.65 -0.51 4.44 3.50 3h0iA1 PRO 140 HB2 -0.29 0.04 -0.11 -0.04 2.28 1.88 3h0iA1 PRO 140 HB3 -0.70 0.03 0.05 -0.04 2.02 1.35 3h0iA1 PRO 140 HG2 -0.10 0.00 0.08 -0.04 2.03 1.97 3h0iA1 PRO 140 HG3 -0.05 0.04 0.05 -0.04 2.03 2.02 3h0iA1 PRO 140 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 3h0iA1 PRO 140 HD3 0.19 0.15 0.06 -0.04 3.65 4.01 3h0iA1 VAL 141 H -0.31 0.92 0.39 -0.55 8.24 8.70 3h0iA1 VAL 141 HA -0.09 0.03 0.60 -0.75 4.13 3.91 3h0iA1 VAL 141 HB -0.07 0.02 0.09 -0.04 2.12 2.12 3h0iA1 VAL 141 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 3h0iA1 VAL 141 HG23 -0.03 -0.02 -0.22 -0.04 0.95 0.64 3h0iA1 ASP 142 H -0.06 0.13 0.07 -0.55 8.40 7.98 3h0iA1 ASP 142 HA -0.05 0.15 -0.25 -0.75 4.63 3.73 3h0iA1 ASP 142 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.71 3h0iA1 ASP 142 HB3 -0.06 0.15 0.17 -0.04 2.70 2.92