============================================================================= 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 38.703 34.931 30.122 -99.200 -91.000 TYR 8 0.840 53.732 31.245 29.528 -99.200 -91.000 TYR 10 0.840 47.917 23.630 35.416 -99.200 -91.000 PHE 20 1.000 45.636 25.450 30.772 -99.200 -91.000 HIS 21 0.900 49.023 20.458 25.007 -99.200 -91.000 PHE 26 1.000 40.906 26.449 28.527 -99.200 -91.000 TRP 36 1.040 43.469 27.385 41.233 -99.200 -91.000 TRP6 36 1.020 44.654 25.890 39.815 -99.200 -91.000 TRP 37 1.040 38.409 32.260 37.047 -99.200 -91.000 TRP6 37 1.020 38.857 33.757 35.288 -99.200 -91.000 TYR 49 0.840 37.301 23.979 39.942 -99.200 -91.000 TYR 54 0.840 49.921 28.887 34.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shfA1 VAL 84 HA 0.03 -0.07 0.24 -0.75 4.13 3.57 1shfA1 VAL 84 HB 0.01 -0.03 0.05 -0.04 2.12 2.12 1shfA1 VAL 84 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.76 1shfA1 VAL 84 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1shfA1 THR 85 H 0.11 0.18 0.18 -0.55 8.28 8.20 1shfA1 THR 85 HA -0.01 0.17 0.93 -0.75 4.39 4.73 1shfA1 THR 85 HB 0.11 -0.07 0.11 -0.04 4.32 4.43 1shfA1 THR 85 HG23 -0.30 0.06 -0.02 -0.04 1.22 0.92 1shfA1 LEU 86 H -0.04 0.10 0.17 -0.55 8.37 8.06 1shfA1 LEU 86 HA 0.14 0.25 0.85 -0.75 4.35 4.83 1shfA1 LEU 86 HB2 -0.02 -0.06 0.09 -0.04 1.64 1.61 1shfA1 LEU 86 HB3 0.04 0.02 0.11 -0.04 1.64 1.76 1shfA1 LEU 86 HG 0.01 -0.02 0.01 -0.04 1.64 1.59 1shfA1 LEU 86 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1shfA1 LEU 86 HD23 0.06 0.01 -0.15 -0.04 0.89 0.77 1shfA1 PHE 87 H 0.35 0.45 0.38 -0.55 8.34 8.97 1shfA1 PHE 87 HA 0.08 0.22 0.96 -0.75 4.62 5.13 1shfA1 PHE 87 HB2 0.19 -0.07 -0.05 -0.04 3.15 3.17 1shfA1 PHE 87 HB3 0.12 0.00 -0.18 -0.04 3.06 2.96 1shfA1 PHE 87 HD2 0.12 -0.00 -0.38 -0.04 7.28 6.97 1shfA1 PHE 87 HE2 0.14 0.01 -0.10 -0.04 7.38 7.38 1shfA1 PHE 87 HZ 0.14 -0.01 -0.06 -0.04 7.32 7.35 1shfA1 VAL 88 H 0.14 0.65 0.30 -0.55 8.24 8.77 1shfA1 VAL 88 HA 0.10 0.30 1.03 -0.75 4.13 4.81 1shfA1 VAL 88 HB 0.01 -0.06 -0.17 -0.04 2.12 1.86 1shfA1 VAL 88 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 1shfA1 VAL 88 HG23 0.01 0.06 -0.09 -0.04 0.95 0.90 1shfA1 ALA 89 H 0.12 0.59 0.22 -0.55 8.40 8.78 1shfA1 ALA 89 HA 0.14 0.21 0.82 -0.75 4.34 4.76 1shfA1 ALA 89 HB3 0.30 0.02 -0.00 -0.04 1.41 1.68 1shfA1 LEU 90 H 0.15 0.77 0.33 -0.55 8.37 9.08 1shfA1 LEU 90 HA -0.09 0.08 0.53 -0.75 4.35 4.11 1shfA1 LEU 90 HB2 0.08 0.04 0.01 -0.04 1.64 1.73 1shfA1 LEU 90 HB3 -0.21 -0.04 0.02 -0.04 1.64 1.36 1shfA1 LEU 90 HG 0.04 0.02 -0.21 -0.04 1.64 1.45 1shfA1 LEU 90 HD13 0.02 0.01 -0.22 -0.04 0.93 0.70 1shfA1 LEU 90 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 1shfA1 TYR 91 H 0.34 0.31 0.09 -0.55 8.29 8.48 1shfA1 TYR 91 HA 0.10 0.10 0.73 -0.75 4.56 4.74 1shfA1 TYR 91 HB2 -0.06 -0.00 -0.05 -0.04 3.06 2.91 1shfA1 TYR 91 HB3 0.07 0.05 0.05 -0.04 2.98 3.12 1shfA1 TYR 91 HD2 -0.11 -0.06 -0.07 -0.04 7.15 6.87 1shfA1 TYR 91 HE2 -0.07 -0.01 -0.01 -0.04 6.85 6.71 1shfA1 ASP 92 H 0.27 0.10 0.16 -0.55 8.40 8.39 1shfA1 ASP 92 HA 0.20 0.07 0.53 -0.75 4.63 4.68 1shfA1 ASP 92 HB2 0.16 -0.01 0.12 -0.04 2.71 2.94 1shfA1 ASP 92 HB3 0.10 0.06 -0.01 -0.04 2.70 2.81 1shfA1 TYR 93 H -0.25 0.73 0.36 -0.55 8.29 8.59 1shfA1 TYR 93 HA -0.16 0.10 0.77 -0.75 4.56 4.52 1shfA1 TYR 93 HB2 -0.54 0.09 -0.17 -0.04 3.06 2.39 1shfA1 TYR 93 HB3 -1.88 -0.03 0.06 -0.04 2.98 1.09 1shfA1 TYR 93 HD2 -0.47 0.07 -0.05 -0.04 7.15 6.66 1shfA1 TYR 93 HE2 0.02 -0.05 -0.13 -0.04 6.85 6.65 1shfA1 GLU 94 H -0.65 0.21 0.12 -0.55 8.60 7.74 1shfA1 GLU 94 HA -0.29 0.07 0.97 -0.75 4.29 4.28 1shfA1 GLU 94 HB2 -0.17 -0.02 -0.01 -0.04 2.09 1.85 1shfA1 GLU 94 HB3 -0.25 -0.00 0.14 -0.04 1.99 1.83 1shfA1 GLU 94 HG2 -0.14 0.17 -0.14 -0.04 2.34 2.19 1shfA1 GLU 94 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.19 1shfA1 ALA 95 H -0.15 0.07 0.01 -0.55 8.40 7.78 1shfA1 ALA 95 HA -0.01 -0.01 0.12 -0.75 4.34 3.68 1shfA1 ALA 95 HB3 0.07 0.01 -0.27 -0.04 1.41 1.18 1shfA1 ARG 96 H 0.04 -0.01 0.12 -0.55 8.46 8.05 1shfA1 ARG 96 HA -0.05 0.22 0.78 -0.75 4.34 4.54 1shfA1 ARG 96 HB2 -0.03 0.06 0.06 -0.04 1.90 1.95 1shfA1 ARG 96 HB3 -0.02 -0.07 0.15 -0.04 1.80 1.82 1shfA1 ARG 96 HG2 -0.05 -0.05 -0.04 -0.04 1.67 1.49 1shfA1 ARG 96 HG3 -0.04 0.02 -0.13 -0.04 1.67 1.48 1shfA1 ARG 96 HD2 -0.03 0.04 0.03 -0.04 3.22 3.21 1shfA1 ARG 96 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.14 1shfA1 THR 97 H -0.01 -0.06 0.06 -0.55 8.28 7.72 1shfA1 THR 97 HA -0.02 0.32 0.94 -0.75 4.39 4.89 1shfA1 THR 97 HB -0.02 -0.04 0.20 -0.04 4.32 4.41 1shfA1 THR 97 HG23 -0.05 0.03 -0.12 -0.04 1.22 1.04 1shfA1 GLU 98 H 0.00 0.14 0.16 -0.55 8.60 8.35 1shfA1 GLU 98 HA 0.03 0.22 0.59 -0.75 4.29 4.38 1shfA1 GLU 98 HB2 0.03 0.06 0.15 -0.04 2.09 2.28 1shfA1 GLU 98 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 1shfA1 GLU 98 HG2 0.01 -0.07 0.11 -0.04 2.34 2.34 1shfA1 GLU 98 HG3 0.02 0.03 -0.07 -0.04 2.34 2.28 1shfA1 ASP 99 H 0.01 -0.07 -0.17 -0.55 8.40 7.62 1shfA1 ASP 99 HA 0.10 0.18 0.47 -0.75 4.63 4.63 1shfA1 ASP 99 HB2 -0.04 -0.06 0.01 -0.04 2.71 2.57 1shfA1 ASP 99 HB3 0.11 0.01 -0.02 -0.04 2.70 2.76 1shfA1 ASP 100 H 0.06 -0.12 -0.12 -0.55 8.40 7.67 1shfA1 ASP 100 HA 0.29 0.15 0.91 -0.75 4.63 5.23 1shfA1 ASP 100 HB2 0.50 0.10 0.05 -0.04 2.71 3.33 1shfA1 ASP 100 HB3 0.12 -0.01 0.03 -0.04 2.70 2.79 1shfA1 LEU 101 H 0.34 0.44 0.14 -0.55 8.37 8.75 1shfA1 LEU 101 HA 0.18 0.11 0.60 -0.75 4.35 4.49 1shfA1 LEU 101 HB2 0.17 -0.05 -0.34 -0.04 1.64 1.38 1shfA1 LEU 101 HB3 0.26 -0.01 -0.17 -0.04 1.64 1.69 1shfA1 LEU 101 HG 0.37 0.13 -0.32 -0.04 1.64 1.77 1shfA1 LEU 101 HD13 0.15 -0.01 -0.14 -0.04 0.93 0.89 1shfA1 LEU 101 HD23 0.24 -0.03 -0.33 -0.04 0.89 0.73 1shfA1 SER 102 H 0.13 0.14 0.15 -0.55 8.46 8.33 1shfA1 SER 102 HA -0.01 0.15 0.66 -0.75 4.49 4.54 1shfA1 SER 102 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 1shfA1 SER 102 HB3 -0.11 0.08 0.06 -0.04 3.93 3.92 1shfA1 PHE 103 H -0.36 0.69 0.45 -0.55 8.34 8.56 1shfA1 PHE 103 HA -0.03 0.12 0.80 -0.75 4.62 4.75 1shfA1 PHE 103 HB2 0.28 -0.03 0.04 -0.04 3.15 3.40 1shfA1 PHE 103 HB3 0.37 0.06 -0.21 -0.04 3.06 3.24 1shfA1 PHE 103 HD2 0.20 0.05 -0.43 -0.04 7.28 7.06 1shfA1 PHE 103 HE2 -0.02 0.06 -0.04 -0.04 7.38 7.34 1shfA1 PHE 103 HZ -0.23 -0.01 -0.07 -0.04 7.32 6.97 1shfA1 HIS 104 H 0.26 0.15 0.16 -0.55 8.41 8.44 1shfA1 HIS 104 HA 0.17 0.13 1.03 -0.75 4.63 5.20 1shfA1 HIS 104 HB2 0.10 0.06 -0.02 -0.04 3.26 3.37 1shfA1 HIS 104 HB3 0.09 0.00 0.09 -0.04 3.20 3.35 1shfA1 HIS 104 HD2 0.07 0.00 -0.02 -0.04 6.97 6.98 1shfA1 HIS 104 HE1 0.03 0.01 -0.07 -0.04 7.75 7.68 1shfA1 LYS 105 H 0.25 0.06 -0.01 -0.55 8.42 8.16 1shfA1 LYS 105 HA 0.21 0.10 -0.02 -0.75 4.32 3.85 1shfA1 LYS 105 HB2 0.09 -0.12 -0.04 -0.04 1.87 1.76 1shfA1 LYS 105 HB3 0.08 -0.03 0.01 -0.04 1.79 1.80 1shfA1 LYS 105 HG2 0.01 0.05 -0.28 -0.04 1.46 1.20 1shfA1 LYS 105 HG3 -0.05 0.12 -0.26 -0.04 1.46 1.23 1shfA1 LYS 105 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.55 1shfA1 LYS 105 HD3 -0.03 -0.07 -0.06 -0.04 1.68 1.49 1shfA1 LYS 105 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1shfA1 LYS 105 HE3 -0.19 0.17 0.07 -0.04 2.99 2.99 1shfA1 GLY 106 H 0.08 0.74 0.25 -0.55 8.43 8.96 1shfA1 GLY 106 HA2 0.02 0.03 0.37 -0.51 4.01 3.91 1shfA1 GLY 106 HA3 0.03 0.07 0.49 -0.51 4.01 4.09 1shfA1 GLU 107 H 0.11 0.46 -0.37 -0.55 8.60 8.25 1shfA1 GLU 107 HA -0.09 0.02 0.65 -0.75 4.29 4.11 1shfA1 GLU 107 HB2 0.10 0.01 0.15 -0.04 2.09 2.31 1shfA1 GLU 107 HB3 0.01 0.01 0.10 -0.04 1.99 2.06 1shfA1 GLU 107 HG2 -0.81 0.05 -0.07 -0.04 2.34 1.47 1shfA1 GLU 107 HG3 -0.22 -0.07 0.17 -0.04 2.34 2.18 1shfA1 LYS 108 H -0.28 0.06 0.24 -0.55 8.42 7.88 1shfA1 LYS 108 HA -0.11 0.36 1.13 -0.75 4.32 4.94 1shfA1 LYS 108 HB2 -0.10 -0.08 0.11 -0.04 1.87 1.76 1shfA1 LYS 108 HB3 -0.04 0.02 0.06 -0.04 1.79 1.79 1shfA1 LYS 108 HG2 -0.02 0.03 -0.11 -0.04 1.46 1.31 1shfA1 LYS 108 HG3 -0.05 0.11 -0.13 -0.04 1.46 1.34 1shfA1 LYS 108 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1shfA1 LYS 108 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.56 1shfA1 LYS 108 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1shfA1 LYS 108 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1shfA1 PHE 109 H 0.18 0.60 0.40 -0.55 8.34 8.96 1shfA1 PHE 109 HA 0.02 0.22 1.09 -0.75 4.62 5.21 1shfA1 PHE 109 HB2 0.08 -0.03 -0.10 -0.04 3.15 3.06 1shfA1 PHE 109 HB3 0.02 0.03 -0.23 -0.04 3.06 2.84 1shfA1 PHE 109 HD2 -0.05 0.06 -0.47 -0.04 7.28 6.78 1shfA1 PHE 109 HE2 -0.29 0.00 -0.23 -0.04 7.38 6.82 1shfA1 PHE 109 HZ -0.30 -0.02 -0.20 -0.04 7.32 6.76 1shfA1 GLN 110 H 0.16 0.49 0.29 -0.55 8.47 8.87 1shfA1 GLN 110 HA 0.15 0.21 0.96 -0.75 4.36 4.93 1shfA1 GLN 110 HB2 0.06 -0.01 0.03 -0.04 2.15 2.20 1shfA1 GLN 110 HB3 0.06 -0.03 0.11 -0.04 2.02 2.12 1shfA1 GLN 110 HG2 0.04 0.10 -0.09 -0.04 2.40 2.41 1shfA1 GLN 110 HG3 0.06 0.02 0.02 -0.04 2.39 2.45 1shfA1 GLN 110 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 1shfA1 GLN 110 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.59 1shfA1 ILE 111 H 0.10 0.23 0.10 -0.55 8.25 8.13 1shfA1 ILE 111 HA -0.02 0.09 0.77 -0.75 4.18 4.26 1shfA1 ILE 111 HB -0.14 0.02 0.09 -0.04 1.89 1.81 1shfA1 ILE 111 HG12 0.15 0.07 -0.02 -0.04 1.49 1.64 1shfA1 ILE 111 HG13 -0.57 0.02 -0.08 -0.04 1.21 0.54 1shfA1 ILE 111 HG23 -0.40 -0.01 -0.27 -0.04 0.93 0.22 1shfA1 ILE 111 HD13 0.02 -0.01 -0.27 -0.04 0.88 0.58 1shfA1 LEU 112 H -0.06 0.55 0.30 -0.55 8.37 8.62 1shfA1 LEU 112 HA -0.05 0.16 0.84 -0.75 4.35 4.54 1shfA1 LEU 112 HB2 -0.07 -0.04 0.03 -0.04 1.64 1.52 1shfA1 LEU 112 HB3 -0.04 -0.02 0.03 -0.04 1.64 1.56 1shfA1 LEU 112 HG -0.02 -0.00 -0.11 -0.04 1.64 1.46 1shfA1 LEU 112 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1shfA1 LEU 112 HD23 -0.01 0.03 -0.22 -0.04 0.89 0.65 1shfA1 ASN 113 H -0.10 0.37 0.18 -0.55 8.53 8.42 1shfA1 ASN 113 HA -0.13 0.22 0.97 -0.75 4.76 5.07 1shfA1 ASN 113 HB2 -0.04 0.10 -0.12 -0.04 2.88 2.78 1shfA1 ASN 113 HB3 -0.01 -0.07 0.18 -0.04 2.79 2.85 1shfA1 ASN 113 HD21 0.03 0.03 -0.03 -0.04 7.03 7.01 1shfA1 ASN 113 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 1shfA1 SER 114 H -0.29 0.24 0.07 -0.55 8.46 7.93 1shfA1 SER 114 HA -0.70 0.21 0.94 -0.75 4.49 4.19 1shfA1 SER 114 HB2 -1.83 0.06 0.14 -0.04 3.95 2.27 1shfA1 SER 114 HB3 -1.40 0.00 -0.07 -0.04 3.93 2.42 1shfA1 SER 115 H -0.09 0.07 -0.02 -0.55 8.46 7.87 1shfA1 SER 115 HA -0.02 0.30 0.97 -0.75 4.49 4.98 1shfA1 SER 115 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 1shfA1 SER 115 HB3 -0.08 -0.01 -0.01 -0.04 3.93 3.79 1shfA1 GLU 116 H 0.07 0.05 -0.12 -0.55 8.60 8.06 1shfA1 GLU 116 HA 0.06 0.18 0.76 -0.75 4.29 4.54 1shfA1 GLU 116 HB2 0.07 -0.02 0.04 -0.04 2.09 2.15 1shfA1 GLU 116 HB3 0.14 0.03 0.02 -0.04 1.99 2.14 1shfA1 GLU 116 HG2 0.10 0.00 -0.02 -0.04 2.34 2.38 1shfA1 GLU 116 HG3 0.06 0.01 0.11 -0.04 2.34 2.48 1shfA1 GLY 117 H 0.17 0.22 -0.28 -0.55 8.43 7.99 1shfA1 GLY 117 HA2 0.13 0.05 0.19 -0.51 4.01 3.87 1shfA1 GLY 117 HA3 0.15 0.19 0.87 -0.51 4.01 4.70 1shfA1 ASP 118 H 0.16 0.15 0.11 -0.55 8.40 8.27 1shfA1 ASP 118 HA 0.08 0.26 0.61 -0.75 4.63 4.82 1shfA1 ASP 118 HB2 -0.05 -0.01 -0.02 -0.04 2.71 2.59 1shfA1 ASP 118 HB3 -0.26 -0.07 0.15 -0.04 2.70 2.49 1shfA1 TRP 119 H 0.36 0.05 -0.24 -0.55 7.97 7.60 1shfA1 TRP 119 HA -0.14 0.22 1.07 -0.75 4.62 5.01 1shfA1 TRP 119 HB2 -0.06 -0.02 0.00 -0.04 3.23 3.11 1shfA1 TRP 119 HB3 0.08 0.02 -0.16 -0.04 3.23 3.13 1shfA1 TRP 119 HD1 -0.07 -0.07 -0.08 -0.04 7.22 6.96 1shfA1 TRP 119 HE1 -0.08 0.02 -0.06 -0.04 10.20 10.04 1shfA1 TRP 119 HE3 0.00 0.01 -0.50 -0.04 7.59 7.05 1shfA1 TRP 119 HZ2 -0.08 0.02 -0.04 -0.04 7.44 7.30 1shfA1 TRP 119 HZ3 -0.15 0.05 -0.11 -0.04 7.13 6.89 1shfA1 TRP 119 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.12 1shfA1 TRP 120 H 0.11 0.56 0.24 -0.55 7.97 8.34 1shfA1 TRP 120 HA 0.08 0.23 0.83 -0.75 4.62 5.00 1shfA1 TRP 120 HB2 -0.20 -0.04 -0.00 -0.04 3.23 2.95 1shfA1 TRP 120 HB3 -0.15 0.03 -0.06 -0.04 3.23 3.01 1shfA1 TRP 120 HD1 0.00 0.07 -0.51 -0.04 7.22 6.74 1shfA1 TRP 120 HE1 -0.06 0.11 0.06 -0.04 10.20 10.26 1shfA1 TRP 120 HE3 -0.53 -0.03 -0.12 -0.04 7.59 6.87 1shfA1 TRP 120 HZ2 -0.10 0.01 0.01 -0.04 7.44 7.32 1shfA1 TRP 120 HZ3 -1.65 -0.00 -0.09 -0.04 7.13 5.34 1shfA1 TRP 120 HH2 -0.17 0.02 -0.02 -0.04 7.19 6.97 1shfA1 GLU 121 H 0.06 0.46 0.31 -0.55 8.60 8.88 1shfA1 GLU 121 HA -0.42 0.22 0.71 -0.75 4.29 4.05 1shfA1 GLU 121 HB2 -0.33 0.03 0.14 -0.04 2.09 1.89 1shfA1 GLU 121 HB3 -0.13 -0.19 0.26 -0.04 1.99 1.89 1shfA1 GLU 121 HG2 -0.14 -0.03 -0.06 -0.04 2.34 2.06 1shfA1 GLU 121 HG3 -0.27 0.09 0.07 -0.04 2.34 2.19 1shfA1 ALA 122 H -0.11 0.73 0.41 -0.55 8.40 8.89 1shfA1 ALA 122 HA -0.01 0.06 0.99 -0.75 4.34 4.64 1shfA1 ALA 122 HB3 -0.11 0.00 -0.17 -0.04 1.41 1.09 1shfA1 ARG 123 H 0.12 0.53 0.29 -0.55 8.46 8.85 1shfA1 ARG 123 HA 0.11 0.41 0.97 -0.75 4.34 5.08 1shfA1 ARG 123 HB2 0.04 -0.03 0.03 -0.04 1.90 1.90 1shfA1 ARG 123 HB3 0.07 -0.11 0.14 -0.04 1.80 1.86 1shfA1 ARG 123 HG2 0.06 0.05 -0.20 -0.04 1.67 1.54 1shfA1 ARG 123 HG3 0.04 0.10 -0.06 -0.04 1.67 1.71 1shfA1 ARG 123 HD2 0.03 -0.08 -0.06 -0.04 3.22 3.07 1shfA1 ARG 123 HD3 0.03 -0.00 -0.11 -0.04 3.22 3.10 1shfA1 SER 124 H 0.18 0.67 0.13 -0.55 8.46 8.89 1shfA1 SER 124 HA -0.19 0.17 0.71 -0.75 4.49 4.43 1shfA1 SER 124 HB2 0.16 0.15 0.07 -0.04 3.95 4.29 1shfA1 SER 124 HB3 0.06 -0.17 0.13 -0.04 3.93 3.91 1shfA1 LEU 125 H -0.23 0.75 0.44 -0.55 8.37 8.78 1shfA1 LEU 125 HA -0.03 0.11 0.33 -0.75 4.35 4.01 1shfA1 LEU 125 HB2 -0.11 0.04 0.07 -0.04 1.64 1.60 1shfA1 LEU 125 HB3 -0.04 0.02 0.07 -0.04 1.64 1.64 1shfA1 LEU 125 HG -0.01 -0.06 -0.23 -0.04 1.64 1.30 1shfA1 LEU 125 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 1shfA1 LEU 125 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.69 1shfA1 THR 126 H -0.12 -0.02 -0.16 -0.55 8.28 7.43 1shfA1 THR 126 HA -0.02 0.23 0.75 -0.75 4.39 4.59 1shfA1 THR 126 HB -0.02 -0.05 0.12 -0.04 4.32 4.33 1shfA1 THR 126 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 1shfA1 THR 127 H 0.01 -0.05 -0.05 -0.55 8.28 7.64 1shfA1 THR 127 HA 0.02 0.24 0.78 -0.75 4.39 4.68 1shfA1 THR 127 HB 0.04 0.04 0.11 -0.04 4.32 4.47 1shfA1 THR 127 HG23 0.05 0.00 -0.13 -0.04 1.22 1.10 1shfA1 GLY 128 H 0.02 0.59 0.06 -0.55 8.43 8.55 1shfA1 GLY 128 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 1shfA1 GLY 128 HA3 0.02 0.14 0.38 -0.51 4.01 4.05 1shfA1 GLU 129 H 0.06 -0.10 -0.64 -0.55 8.60 7.37 1shfA1 GLU 129 HA 0.05 0.10 0.37 -0.75 4.29 4.06 1shfA1 GLU 129 HB2 0.10 -0.10 0.03 -0.04 2.09 2.08 1shfA1 GLU 129 HB3 0.08 0.09 0.05 -0.04 1.99 2.17 1shfA1 GLU 129 HG2 0.05 0.05 0.04 -0.04 2.34 2.43 1shfA1 GLU 129 HG3 0.06 -0.00 0.00 -0.04 2.34 2.35 1shfA1 THR 130 H 0.05 0.18 0.25 -0.55 8.28 8.21 1shfA1 THR 130 HA 0.05 0.38 1.20 -0.75 4.39 5.27 1shfA1 THR 130 HB 0.02 -0.04 0.12 -0.04 4.32 4.37 1shfA1 THR 130 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.10 1shfA1 GLY 131 H -0.03 0.45 0.39 -0.55 8.43 8.68 1shfA1 GLY 131 HA2 -0.04 0.04 0.36 -0.51 4.01 3.87 1shfA1 GLY 131 HA3 0.07 0.12 0.39 -0.51 4.01 4.09 1shfA1 TYR 132 H 0.27 0.55 0.37 -0.55 8.29 8.94 1shfA1 TYR 132 HA 0.14 0.34 0.67 -0.75 4.56 4.95 1shfA1 TYR 132 HB2 0.12 -0.03 0.05 -0.04 3.06 3.16 1shfA1 TYR 132 HB3 0.41 -0.05 -0.19 -0.04 2.98 3.10 1shfA1 TYR 132 HD2 0.13 0.10 -0.35 -0.04 7.15 6.99 1shfA1 TYR 132 HE2 0.06 0.02 -0.08 -0.04 6.85 6.81 1shfA1 ILE 133 H 0.15 0.65 0.34 -0.55 8.25 8.85 1shfA1 ILE 133 HA 0.04 0.20 0.90 -0.75 4.18 4.56 1shfA1 ILE 133 HB -0.44 0.06 -0.05 -0.04 1.89 1.42 1shfA1 ILE 133 HG12 -0.18 0.17 0.03 -0.04 1.49 1.46 1shfA1 ILE 133 HG13 -0.38 -0.09 -0.33 -0.04 1.21 0.37 1shfA1 ILE 133 HG23 -0.37 0.03 -0.29 -0.04 0.93 0.26 1shfA1 ILE 133 HD13 -0.76 -0.00 -0.24 -0.04 0.88 -0.17 1shfA1 PRO 134 HA -1.69 0.11 0.69 -0.51 4.44 3.04 1shfA1 PRO 134 HB2 -0.82 -0.06 0.03 -0.04 2.28 1.39 1shfA1 PRO 134 HB3 -1.87 0.05 0.09 -0.04 2.02 0.25 1shfA1 PRO 134 HG2 -1.21 0.04 0.08 -0.04 2.03 0.90 1shfA1 PRO 134 HG3 -1.59 0.06 0.05 -0.04 2.03 0.51 1shfA1 PRO 134 HD2 -0.41 0.14 0.15 -0.04 3.68 3.52 1shfA1 PRO 134 HD3 -0.87 0.15 0.14 -0.04 3.65 3.03 1shfA1 SER 135 H -0.92 0.64 0.38 -0.55 8.46 8.02 1shfA1 SER 135 HA -0.96 0.06 0.26 -0.75 4.49 3.09 1shfA1 SER 135 HB2 -2.11 0.00 0.11 -0.04 3.95 1.91 1shfA1 SER 135 HB3 -2.94 0.00 0.10 -0.04 3.93 1.06 1shfA1 ASN 136 H -0.40 0.04 -0.34 -0.55 8.53 7.28 1shfA1 ASN 136 HA -0.17 0.21 0.71 -0.75 4.76 4.74 1shfA1 ASN 136 HB2 -0.07 0.03 0.14 -0.04 2.88 2.94 1shfA1 ASN 136 HB3 -0.13 -0.01 0.07 -0.04 2.79 2.68 1shfA1 ASN 136 HD21 0.09 -0.01 -0.06 -0.04 7.03 7.01 1shfA1 ASN 136 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 1shfA1 TYR 137 H -0.09 0.39 -0.40 -0.55 8.29 7.63 1shfA1 TYR 137 HA 0.03 0.17 0.81 -0.75 4.56 4.82 1shfA1 TYR 137 HB2 -0.12 0.20 0.06 -0.04 3.06 3.16 1shfA1 TYR 137 HB3 0.23 -0.06 0.05 -0.04 2.98 3.16 1shfA1 TYR 137 HD2 0.04 -0.05 -0.19 -0.04 7.15 6.91 1shfA1 TYR 137 HE2 0.02 0.07 -0.04 -0.04 6.85 6.86 1shfA1 VAL 138 H -0.08 0.32 -0.31 -0.55 8.24 7.61 1shfA1 VAL 138 HA 0.09 0.23 0.94 -0.75 4.13 4.63 1shfA1 VAL 138 HB 0.20 -0.00 -0.15 -0.04 2.12 2.14 1shfA1 VAL 138 HG13 -0.22 -0.03 -0.35 -0.04 0.97 0.34 1shfA1 VAL 138 HG23 -0.14 -0.01 -0.15 -0.04 0.95 0.61 1shfA1 ALA 139 H 0.13 0.49 0.29 -0.55 8.40 8.77 1shfA1 ALA 139 HA 0.17 0.17 0.59 -0.75 4.34 4.52 1shfA1 ALA 139 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1shfA1 PRO 140 HA -0.93 0.17 0.71 -0.51 4.44 3.87 1shfA1 PRO 140 HB2 -0.22 0.09 -0.01 -0.04 2.28 2.10 1shfA1 PRO 140 HB3 -0.51 0.03 0.12 -0.04 2.02 1.61 1shfA1 PRO 140 HG2 -0.06 0.01 0.07 -0.04 2.03 2.02 1shfA1 PRO 140 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1shfA1 PRO 140 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 1shfA1 PRO 140 HD3 0.15 0.15 0.14 -0.04 3.65 4.05 1shfA1 VAL 141 H -0.28 0.42 0.23 -0.55 8.24 8.06 1shfA1 VAL 141 HA -0.07 0.02 0.43 -0.75 4.13 3.76 1shfA1 VAL 141 HB -0.10 -0.01 0.14 -0.04 2.12 2.11 1shfA1 VAL 141 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 1shfA1 VAL 141 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.68 1shfA1 ASP 142 H -0.05 0.15 0.06 -0.55 8.40 8.01 1shfA1 ASP 142 HA -0.03 0.02 0.17 -0.75 4.63 4.03 1shfA1 ASP 142 HB2 -0.05 0.27 0.43 -0.04 2.71 3.32 1shfA1 ASP 142 HB3 -0.03 -0.03 0.10 -0.04 2.70 2.69