============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 4 1.000 25.076 3.376 -5.701 -99.200 -91.000 TYR 12 0.840 3.791 -2.876 -4.059 -99.200 -91.000 PHE 21 1.000 -2.786 8.487 4.323 -99.200 -91.000 PHE 37 1.000 -0.047 -0.670 0.347 -99.200 -91.000 PHE 43 1.000 -15.534 0.875 -2.757 -99.200 -91.000 HIS 44 0.900 -14.778 -4.727 3.231 -99.200 -91.000 TRP 58 1.040 7.088 -1.650 -2.586 -99.200 -91.000 TRP6 58 1.020 6.801 0.309 -1.303 -99.200 -91.000 HIS 64 0.900 -8.672 -8.084 -1.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss2A20 GLU 92 HA -0.00 -0.00 0.12 -0.75 4.29 3.65 1ss2A20 GLU 92 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1ss2A20 GLU 92 HB3 0.01 -0.06 0.12 -0.04 1.99 2.01 1ss2A20 GLU 92 HG2 0.01 0.00 0.06 -0.04 2.34 2.37 1ss2A20 GLU 92 HG3 0.01 -0.02 0.12 -0.04 2.34 2.41 1ss2A20 ALA 93 H 0.01 0.04 0.07 -0.55 8.40 7.97 1ss2A20 ALA 93 HA 0.02 -0.04 0.30 -0.75 4.34 3.87 1ss2A20 ALA 93 HB3 0.02 0.04 -0.00 -0.04 1.41 1.42 1ss2A20 GLU 94 H 0.05 0.04 0.01 -0.55 8.60 8.16 1ss2A20 GLU 94 HA 0.07 0.23 0.58 -0.75 4.29 4.42 1ss2A20 GLU 94 HB2 0.13 -0.06 0.04 -0.04 2.09 2.16 1ss2A20 GLU 94 HB3 0.33 -0.07 0.19 -0.04 1.99 2.40 1ss2A20 GLU 94 HG2 0.09 0.13 -0.01 -0.04 2.34 2.51 1ss2A20 GLU 94 HG3 0.06 -0.09 -0.64 -0.04 2.34 1.63 1ss2A20 PHE 95 H 0.58 0.11 0.12 -0.55 8.34 8.60 1ss2A20 PHE 95 HA -0.02 0.12 0.45 -0.75 4.62 4.43 1ss2A20 PHE 95 HB2 -0.02 -0.04 0.16 -0.04 3.15 3.21 1ss2A20 PHE 95 HB3 -0.02 0.03 0.04 -0.04 3.06 3.07 1ss2A20 PHE 95 HD2 -0.01 -0.06 0.08 -0.04 7.28 7.24 1ss2A20 PHE 95 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 1ss2A20 PHE 95 HZ -0.01 0.01 0.01 -0.04 7.32 7.29 1ss2A20 VAL 96 H 0.14 0.07 -0.08 -0.55 8.24 7.82 1ss2A20 VAL 96 HA 0.03 0.10 0.33 -0.75 4.13 3.84 1ss2A20 VAL 96 HB 0.03 0.31 0.06 -0.04 2.12 2.48 1ss2A20 VAL 96 HG13 0.02 -0.03 -0.16 -0.04 0.97 0.76 1ss2A20 VAL 96 HG23 -0.03 -0.03 -0.07 -0.04 0.95 0.78 1ss2A20 ARG 97 H -0.00 0.22 0.09 -0.55 8.46 8.21 1ss2A20 ARG 97 HA 0.00 0.04 0.41 -0.75 4.34 4.03 1ss2A20 ARG 97 HB2 -0.02 0.06 0.18 -0.04 1.90 2.08 1ss2A20 ARG 97 HB3 -0.00 -0.00 -0.00 -0.04 1.80 1.75 1ss2A20 ARG 97 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1ss2A20 ARG 97 HG3 0.01 0.02 0.10 -0.04 1.67 1.75 1ss2A20 ARG 97 HD2 0.01 0.14 0.08 -0.04 3.22 3.41 1ss2A20 ARG 97 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1ss2A20 ILE 98 H -0.01 0.15 0.13 -0.55 8.25 7.97 1ss2A20 ILE 98 HA -0.09 0.08 0.51 -0.75 4.18 3.93 1ss2A20 ILE 98 HB -0.04 0.00 0.23 -0.04 1.89 2.04 1ss2A20 ILE 98 HG12 0.00 -0.08 0.10 -0.04 1.49 1.47 1ss2A20 ILE 98 HG13 0.02 0.15 -0.04 -0.04 1.21 1.30 1ss2A20 ILE 98 HG23 -0.04 0.02 0.11 -0.04 0.93 0.98 1ss2A20 ILE 98 HD13 0.01 -0.00 0.04 -0.04 0.88 0.89 1ss2A20 CYS 99 H -0.12 0.26 -1.09 -0.55 8.50 7.01 1ss2A20 CYS 99 HA -0.20 -0.02 -0.01 -0.75 4.58 3.60 1ss2A20 CYS 99 HB2 -0.55 0.23 -0.34 -0.04 2.97 2.27 1ss2A20 CYS 99 HB3 -1.45 0.07 -0.16 -0.04 2.97 1.39 1ss2A20 SER 100 H 0.23 0.10 -0.03 -0.55 8.46 8.22 1ss2A20 SER 100 HA 0.19 0.01 0.33 -0.75 4.49 4.26 1ss2A20 SER 100 HB2 0.22 0.09 0.12 -0.04 3.95 4.34 1ss2A20 SER 100 HB3 0.18 0.03 0.10 -0.04 3.93 4.19 1ss2A20 LYS 101 H 0.16 0.13 0.18 -0.55 8.42 8.33 1ss2A20 LYS 101 HA 0.21 0.21 0.53 -0.75 4.32 4.51 1ss2A20 LYS 101 HB2 0.08 0.02 0.09 -0.04 1.87 2.03 1ss2A20 LYS 101 HB3 0.10 0.08 0.09 -0.04 1.79 2.03 1ss2A20 LYS 101 HG2 0.09 -0.08 0.07 -0.04 1.46 1.50 1ss2A20 LYS 101 HG3 0.07 0.03 -0.22 -0.04 1.46 1.30 1ss2A20 LYS 101 HD2 0.04 0.02 -0.03 -0.04 1.69 1.69 1ss2A20 LYS 101 HD3 0.05 0.01 -0.00 -0.04 1.68 1.70 1ss2A20 LYS 101 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.96 1ss2A20 LYS 101 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1ss2A20 SER 102 H 0.17 -0.01 -0.25 -0.55 8.46 7.82 1ss2A20 SER 102 HA 0.05 0.08 0.35 -0.75 4.49 4.22 1ss2A20 SER 102 HB2 0.20 -0.03 -0.00 -0.04 3.95 4.07 1ss2A20 SER 102 HB3 0.04 0.10 -0.02 -0.04 3.93 4.01 1ss2A20 TYR 103 H 0.35 0.08 -0.38 -0.55 8.29 7.78 1ss2A20 TYR 103 HA -0.11 0.08 0.23 -0.75 4.56 4.00 1ss2A20 TYR 103 HB2 -1.03 0.05 -0.09 -0.04 3.06 1.95 1ss2A20 TYR 103 HB3 -0.52 0.05 -0.15 -0.04 2.98 2.31 1ss2A20 TYR 103 HD2 -0.27 -0.07 -0.09 -0.04 7.15 6.67 1ss2A20 TYR 103 HE2 -0.04 0.24 0.01 -0.04 6.85 7.03 1ss2A20 LEU 104 H -0.02 0.11 -0.56 -0.55 8.37 7.36 1ss2A20 LEU 104 HA -0.15 -0.00 0.24 -0.75 4.35 3.68 1ss2A20 LEU 104 HB2 0.01 0.23 0.10 -0.04 1.64 1.94 1ss2A20 LEU 104 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1ss2A20 LEU 104 HG 0.08 -0.05 0.01 -0.04 1.64 1.63 1ss2A20 LEU 104 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1ss2A20 LEU 104 HD23 0.13 0.00 -0.05 -0.04 0.89 0.93 1ss2A20 THR 105 H -0.02 0.26 -0.29 -0.55 8.28 7.68 1ss2A20 THR 105 HA -0.04 0.06 0.73 -0.75 4.39 4.38 1ss2A20 THR 105 HB -0.01 0.04 0.08 -0.04 4.32 4.38 1ss2A20 THR 105 HG23 -0.02 -0.04 -0.08 -0.04 1.22 1.04 1ss2A20 LEU 106 H -0.04 0.21 0.15 -0.55 8.37 8.15 1ss2A20 LEU 106 HA -0.04 0.08 0.68 -0.75 4.35 4.32 1ss2A20 LEU 106 HB2 -0.00 0.15 -0.32 -0.04 1.64 1.43 1ss2A20 LEU 106 HB3 -0.03 0.06 -0.26 -0.04 1.64 1.38 1ss2A20 LEU 106 HG -0.03 0.01 -0.55 -0.04 1.64 1.03 1ss2A20 LEU 106 HD13 -0.03 -0.09 -0.07 -0.04 0.93 0.70 1ss2A20 LEU 106 HD23 0.06 -0.02 -0.32 -0.04 0.89 0.57 1ss2A20 GLU 107 H -0.05 0.15 0.05 -0.55 8.60 8.21 1ss2A20 GLU 107 HA -0.06 0.03 0.53 -0.75 4.29 4.03 1ss2A20 GLU 107 HB2 -0.05 0.02 0.08 -0.04 2.09 2.10 1ss2A20 GLU 107 HB3 -0.07 0.02 0.10 -0.04 1.99 2.00 1ss2A20 GLU 107 HG2 -0.10 0.02 -0.19 -0.04 2.34 2.03 1ss2A20 GLU 107 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.26 1ss2A20 ASN 108 H -0.09 0.13 0.21 -0.55 8.53 8.24 1ss2A20 ASN 108 HA -0.14 0.01 0.35 -0.75 4.76 4.22 1ss2A20 ASN 108 HB2 -0.35 0.18 -0.08 -0.04 2.88 2.59 1ss2A20 ASN 108 HB3 -0.59 -0.04 0.18 -0.04 2.79 2.30 1ss2A20 ASN 108 HD21 -0.11 0.01 0.00 -0.04 7.03 6.89 1ss2A20 ASN 108 HD22 -0.16 0.01 0.05 -0.04 7.74 7.60 1ss2A20 GLY 109 H -0.06 0.30 -0.14 -0.55 8.43 7.99 1ss2A20 GLY 109 HA2 -0.02 -0.13 0.49 -0.51 4.01 3.84 1ss2A20 GLY 109 HA3 -0.03 0.10 0.22 -0.51 4.01 3.78 1ss2A20 LYS 110 H 0.03 0.34 0.20 -0.55 8.42 8.44 1ss2A20 LYS 110 HA 0.02 0.17 1.00 -0.75 4.32 4.76 1ss2A20 LYS 110 HB2 0.26 0.00 0.02 -0.04 1.87 2.11 1ss2A20 LYS 110 HB3 0.16 0.05 0.01 -0.04 1.79 1.98 1ss2A20 LYS 110 HG2 0.03 0.05 -0.07 -0.04 1.46 1.43 1ss2A20 LYS 110 HG3 0.05 -0.13 -0.20 -0.04 1.46 1.15 1ss2A20 LYS 110 HD2 0.09 0.03 -0.03 -0.04 1.69 1.74 1ss2A20 LYS 110 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1ss2A20 LYS 110 HE2 0.28 0.04 -0.06 -0.04 2.99 3.21 1ss2A20 LYS 110 HE3 0.14 -0.01 -0.04 -0.04 2.99 3.05 1ss2A20 VAL 111 H -0.02 0.19 0.20 -0.55 8.24 8.07 1ss2A20 VAL 111 HA -0.08 0.14 1.00 -0.75 4.13 4.44 1ss2A20 VAL 111 HB -0.19 0.08 0.14 -0.04 2.12 2.11 1ss2A20 VAL 111 HG13 -0.64 -0.01 -0.26 -0.04 0.97 0.01 1ss2A20 VAL 111 HG23 -0.29 0.03 -0.29 -0.04 0.95 0.35 1ss2A20 PHE 112 H 0.14 0.65 0.32 -0.55 8.34 8.89 1ss2A20 PHE 112 HA -0.06 0.15 0.93 -0.75 4.62 4.89 1ss2A20 PHE 112 HB2 -0.03 0.13 0.15 -0.04 3.15 3.36 1ss2A20 PHE 112 HB3 -0.02 -0.04 0.04 -0.04 3.06 3.01 1ss2A20 PHE 112 HD2 -0.03 -0.07 -0.35 -0.04 7.28 6.78 1ss2A20 PHE 112 HE2 -0.02 -0.04 -0.11 -0.04 7.38 7.18 1ss2A20 PHE 112 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1ss2A20 LEU 113 H 0.02 0.25 0.22 -0.55 8.37 8.32 1ss2A20 LEU 113 HA 0.10 0.16 0.80 -0.75 4.35 4.65 1ss2A20 LEU 113 HB2 0.11 0.03 -0.06 -0.04 1.64 1.68 1ss2A20 LEU 113 HB3 0.07 0.06 -0.22 -0.04 1.64 1.51 1ss2A20 LEU 113 HG -0.01 -0.03 -0.09 -0.04 1.64 1.47 1ss2A20 LEU 113 HD13 0.02 -0.00 -0.30 -0.04 0.93 0.61 1ss2A20 LEU 113 HD23 0.08 0.00 -0.17 -0.04 0.89 0.76 1ss2A20 THR 114 H 0.07 0.68 0.31 -0.55 8.28 8.80 1ss2A20 THR 114 HA 0.03 0.10 0.72 -0.75 4.39 4.49 1ss2A20 THR 114 HB 0.03 0.01 0.05 -0.04 4.32 4.38 1ss2A20 THR 114 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 1ss2A20 GLY 115 H 0.02 0.29 0.12 -0.55 8.43 8.30 1ss2A20 GLY 115 HA2 0.01 0.05 0.35 -0.51 4.01 3.92 1ss2A20 GLY 115 HA3 0.01 -0.04 0.59 -0.51 4.01 4.06 1ss2A20 GLY 116 H -0.01 0.14 0.07 -0.55 8.43 8.09 1ss2A20 GLY 116 HA2 -0.01 0.06 0.41 -0.51 4.01 3.95 1ss2A20 GLY 116 HA3 -0.02 0.06 0.45 -0.51 4.01 3.98 1ss2A20 ASP 117 H -0.02 0.12 0.02 -0.55 8.40 7.97 1ss2A20 ASP 117 HA -0.01 0.18 0.41 -0.75 4.63 4.45 1ss2A20 ASP 117 HB2 -0.01 0.20 -0.20 -0.04 2.71 2.66 1ss2A20 ASP 117 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.68 1ss2A20 LEU 118 H -0.02 0.30 0.14 -0.55 8.37 8.24 1ss2A20 LEU 118 HA -0.03 0.10 0.98 -0.75 4.35 4.65 1ss2A20 LEU 118 HB2 -0.01 0.08 -0.08 -0.04 1.64 1.58 1ss2A20 LEU 118 HB3 -0.02 0.03 0.10 -0.04 1.64 1.71 1ss2A20 LEU 118 HG -0.03 0.04 -0.25 -0.04 1.64 1.36 1ss2A20 LEU 118 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 1ss2A20 LEU 118 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1ss2A20 PRO 119 HA -0.04 0.13 0.39 -0.51 4.44 4.41 1ss2A20 PRO 119 HB2 -0.06 0.01 0.26 -0.04 2.28 2.44 1ss2A20 PRO 119 HB3 -0.05 0.06 0.14 -0.04 2.02 2.12 1ss2A20 PRO 119 HG2 -0.10 0.02 0.04 -0.04 2.03 1.95 1ss2A20 PRO 119 HG3 -0.09 0.05 0.09 -0.04 2.03 2.04 1ss2A20 PRO 119 HD2 -0.07 0.08 0.09 -0.04 3.68 3.73 1ss2A20 PRO 119 HD3 -0.06 0.16 0.34 -0.04 3.65 4.04 1ss2A20 ALA 120 H -0.04 0.02 -0.59 -0.55 8.40 7.24 1ss2A20 ALA 120 HA -0.05 0.13 0.49 -0.75 4.34 4.15 1ss2A20 ALA 120 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 1ss2A20 LEU 121 H -0.07 0.40 -0.65 -0.55 8.37 7.50 1ss2A20 LEU 121 HA -0.08 0.11 0.32 -0.75 4.35 3.95 1ss2A20 LEU 121 HB2 -0.14 -0.09 0.01 -0.04 1.64 1.39 1ss2A20 LEU 121 HB3 -0.23 -0.01 -0.16 -0.04 1.64 1.20 1ss2A20 LEU 121 HG -0.04 0.32 0.09 -0.04 1.64 1.97 1ss2A20 LEU 121 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 1ss2A20 LEU 121 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 1ss2A20 ASP 122 H -0.11 0.06 -0.18 -0.55 8.40 7.62 1ss2A20 ASP 122 HA -0.19 0.05 0.13 -0.75 4.63 3.86 1ss2A20 ASP 122 HB2 -0.07 0.03 0.01 -0.04 2.71 2.63 1ss2A20 ASP 122 HB3 -0.08 0.02 0.03 -0.04 2.70 2.63 1ss2A20 GLY 123 H -0.10 0.50 0.23 -0.55 8.43 8.51 1ss2A20 GLY 123 HA2 -0.04 -0.00 0.43 -0.51 4.01 3.89 1ss2A20 GLY 123 HA3 -0.04 0.06 0.57 -0.51 4.01 4.09 1ss2A20 ALA 124 H -0.07 0.34 -0.92 -0.55 8.40 7.21 1ss2A20 ALA 124 HA 0.01 -0.04 0.45 -0.75 4.34 4.00 1ss2A20 ALA 124 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.39 1ss2A20 ARG 125 H 0.06 0.40 0.33 -0.55 8.46 8.69 1ss2A20 ARG 125 HA 0.13 0.13 1.03 -0.75 4.34 4.87 1ss2A20 ARG 125 HB2 0.07 0.02 0.24 -0.04 1.90 2.18 1ss2A20 ARG 125 HB3 0.10 0.02 0.11 -0.04 1.80 1.99 1ss2A20 ARG 125 HG2 0.04 0.07 0.10 -0.04 1.67 1.84 1ss2A20 ARG 125 HG3 0.05 -0.05 0.08 -0.04 1.67 1.71 1ss2A20 ARG 125 HD2 0.07 0.05 -0.01 -0.04 3.22 3.28 1ss2A20 ARG 125 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 1ss2A20 VAL 126 H 0.25 0.47 0.29 -0.55 8.24 8.70 1ss2A20 VAL 126 HA 0.13 0.17 1.18 -0.75 4.13 4.86 1ss2A20 VAL 126 HB 0.40 -0.06 -0.20 -0.04 2.12 2.21 1ss2A20 VAL 126 HG13 0.55 -0.01 -0.14 -0.04 0.97 1.32 1ss2A20 VAL 126 HG23 -0.25 0.09 -0.17 -0.04 0.95 0.58 1ss2A20 GLU 127 H 0.09 0.66 0.24 -0.55 8.60 9.04 1ss2A20 GLU 127 HA 0.20 0.18 1.11 -0.75 4.29 5.02 1ss2A20 GLU 127 HB2 0.08 -0.08 0.11 -0.04 2.09 2.16 1ss2A20 GLU 127 HB3 0.04 0.08 0.04 -0.04 1.99 2.11 1ss2A20 GLU 127 HG2 0.09 0.04 -0.03 -0.04 2.34 2.40 1ss2A20 GLU 127 HG3 0.10 -0.07 -0.24 -0.04 2.34 2.09 1ss2A20 PHE 128 H 0.43 0.57 0.29 -0.55 8.34 9.07 1ss2A20 PHE 128 HA 0.01 0.08 0.75 -0.75 4.62 4.71 1ss2A20 PHE 128 HB2 -0.02 0.03 0.07 -0.04 3.15 3.19 1ss2A20 PHE 128 HB3 -0.04 -0.10 -0.08 -0.04 3.06 2.80 1ss2A20 PHE 128 HD2 -0.03 -0.03 -0.17 -0.04 7.28 7.01 1ss2A20 PHE 128 HE2 -0.11 -0.05 -0.14 -0.04 7.38 7.04 1ss2A20 PHE 128 HZ -0.11 -0.11 -0.15 -0.04 7.32 6.91 1ss2A20 ARG 129 H 0.06 0.33 0.16 -0.55 8.46 8.46 1ss2A20 ARG 129 HA 0.01 -0.03 0.57 -0.75 4.34 4.14 1ss2A20 ARG 129 HB2 -0.09 0.02 0.04 -0.04 1.90 1.83 1ss2A20 ARG 129 HB3 -0.10 0.12 -0.11 -0.04 1.80 1.67 1ss2A20 ARG 129 HG2 -0.15 0.05 -0.05 -0.04 1.67 1.48 1ss2A20 ARG 129 HG3 -0.08 -0.05 0.01 -0.04 1.67 1.51 1ss2A20 ARG 129 HD2 -0.62 -0.00 -0.10 -0.04 3.22 2.45 1ss2A20 ARG 129 HD3 -1.22 -0.04 -0.10 -0.04 3.22 1.81 1ss2A20 CYS 130 H 0.01 0.07 0.16 -0.55 8.50 8.20 1ss2A20 CYS 130 HA -0.01 0.08 0.80 -0.75 4.58 4.70 1ss2A20 CYS 130 HB2 0.05 0.19 0.05 -0.04 2.97 3.21 1ss2A20 CYS 130 HB3 0.02 0.07 0.11 -0.04 2.97 3.12 1ss2A20 ASP 131 H -0.02 0.38 0.22 -0.55 8.40 8.43 1ss2A20 ASP 131 HA 0.03 0.08 0.33 -0.75 4.63 4.32 1ss2A20 ASP 131 HB2 0.05 0.05 -0.02 -0.04 2.71 2.74 1ss2A20 ASP 131 HB3 -0.01 -0.05 -0.09 -0.04 2.70 2.51 1ss2A20 PRO 132 HA 0.05 0.09 0.37 -0.51 4.44 4.44 1ss2A20 PRO 132 HB2 0.04 -0.00 0.25 -0.04 2.28 2.53 1ss2A20 PRO 132 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 1ss2A20 PRO 132 HG2 0.03 0.02 0.10 -0.04 2.03 2.13 1ss2A20 PRO 132 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1ss2A20 PRO 132 HD2 0.05 0.07 0.13 -0.04 3.68 3.89 1ss2A20 PRO 132 HD3 0.04 0.13 0.19 -0.04 3.65 3.96 1ss2A20 ASP 133 H 0.13 0.54 0.46 -0.55 8.40 8.99 1ss2A20 ASP 133 HA 0.01 0.02 0.41 -0.75 4.63 4.32 1ss2A20 ASP 133 HB2 0.11 0.22 -0.07 -0.04 2.71 2.93 1ss2A20 ASP 133 HB3 0.42 -0.04 -0.20 -0.04 2.70 2.84 1ss2A20 PHE 134 H 0.41 0.46 0.20 -0.55 8.34 8.86 1ss2A20 PHE 134 HA 0.09 0.17 1.00 -0.75 4.62 5.13 1ss2A20 PHE 134 HB2 -0.01 0.01 0.03 -0.04 3.15 3.13 1ss2A20 PHE 134 HB3 -0.04 -0.01 -0.20 -0.04 3.06 2.77 1ss2A20 PHE 134 HD2 -0.00 -0.04 -0.34 -0.04 7.28 6.86 1ss2A20 PHE 134 HE2 0.01 0.00 -0.09 -0.04 7.38 7.26 1ss2A20 PHE 134 HZ 0.01 0.00 -0.06 -0.04 7.32 7.23 1ss2A20 HIS 135 H 0.34 0.48 0.29 -0.55 8.41 8.97 1ss2A20 HIS 135 HA 0.02 0.14 0.92 -0.75 4.63 4.96 1ss2A20 HIS 135 HB2 -0.02 0.06 0.01 -0.04 3.26 3.28 1ss2A20 HIS 135 HB3 -0.01 0.01 0.02 -0.04 3.20 3.17 1ss2A20 HIS 135 HD2 -0.03 0.03 -0.11 -0.04 6.97 6.82 1ss2A20 HIS 135 HE1 -0.03 0.01 -0.35 -0.04 7.75 7.34 1ss2A20 LEU 136 H 0.02 0.16 0.20 -0.55 8.37 8.20 1ss2A20 LEU 136 HA -0.18 0.17 0.59 -0.75 4.35 4.17 1ss2A20 LEU 136 HB2 -0.02 -0.07 0.05 -0.04 1.64 1.56 1ss2A20 LEU 136 HB3 -0.02 0.05 0.11 -0.04 1.64 1.74 1ss2A20 LEU 136 HG -0.08 0.01 -0.19 -0.04 1.64 1.33 1ss2A20 LEU 136 HD13 0.06 0.05 -0.34 -0.04 0.93 0.65 1ss2A20 LEU 136 HD23 -0.07 -0.00 -0.35 -0.04 0.89 0.42 1ss2A20 VAL 137 H -0.36 0.39 0.17 -0.55 8.24 7.89 1ss2A20 VAL 137 HA -0.06 0.19 0.86 -0.75 4.13 4.37 1ss2A20 VAL 137 HB -0.29 0.01 0.19 -0.04 2.12 1.98 1ss2A20 VAL 137 HG13 0.02 -0.00 0.03 -0.04 0.97 0.97 1ss2A20 VAL 137 HG23 -0.14 0.05 -0.24 -0.04 0.95 0.58 1ss2A20 GLY 138 H -0.06 0.18 -0.15 -0.55 8.43 7.85 1ss2A20 GLY 138 HA2 0.01 0.17 0.42 -0.51 4.01 4.10 1ss2A20 GLY 138 HA3 0.02 -0.05 0.40 -0.51 4.01 3.86 1ss2A20 SER 139 H -0.12 0.14 -0.04 -0.55 8.46 7.90 1ss2A20 SER 139 HA -0.10 0.12 0.45 -0.75 4.49 4.20 1ss2A20 SER 139 HB2 -0.16 -0.07 -0.18 -0.04 3.95 3.50 1ss2A20 SER 139 HB3 -0.41 -0.03 -0.06 -0.04 3.93 3.38 1ss2A20 SER 140 H -0.06 0.74 -0.06 -0.55 8.46 8.54 1ss2A20 SER 140 HA 0.02 0.01 0.27 -0.75 4.49 4.03 1ss2A20 SER 140 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.89 1ss2A20 SER 140 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 1ss2A20 ARG 141 H -0.01 0.07 -0.33 -0.55 8.46 7.63 1ss2A20 ARG 141 HA 0.19 0.23 1.06 -0.75 4.34 5.06 1ss2A20 ARG 141 HB2 0.07 -0.00 -0.05 -0.04 1.90 1.88 1ss2A20 ARG 141 HB3 0.05 -0.06 0.06 -0.04 1.80 1.82 1ss2A20 ARG 141 HG2 0.10 0.01 -0.18 -0.04 1.67 1.56 1ss2A20 ARG 141 HG3 0.11 0.07 0.11 -0.04 1.67 1.92 1ss2A20 ARG 141 HD2 0.05 -0.04 -0.04 -0.04 3.22 3.15 1ss2A20 ARG 141 HD3 0.07 -0.00 -0.02 -0.04 3.22 3.22 1ss2A20 SER 142 H 0.27 0.59 0.37 -0.55 8.46 9.14 1ss2A20 SER 142 HA 0.18 0.03 0.73 -0.75 4.49 4.68 1ss2A20 SER 142 HB2 0.09 0.21 -0.13 -0.04 3.95 4.08 1ss2A20 SER 142 HB3 0.59 0.01 -0.05 -0.04 3.93 4.44 1ss2A20 VAL 143 H 0.35 0.06 0.25 -0.55 8.24 8.36 1ss2A20 VAL 143 HA 0.26 0.13 0.74 -0.75 4.13 4.50 1ss2A20 VAL 143 HB 0.12 0.09 -0.09 -0.04 2.12 2.21 1ss2A20 VAL 143 HG13 0.07 -0.05 -0.00 -0.04 0.97 0.95 1ss2A20 VAL 143 HG23 0.02 0.08 -0.09 -0.04 0.95 0.91 1ss2A20 CYS 144 H -0.13 0.50 0.15 -0.55 8.50 8.47 1ss2A20 CYS 144 HA -0.88 0.02 0.44 -0.75 4.58 3.41 1ss2A20 CYS 144 HB2 -1.59 0.00 -0.08 -0.04 2.97 1.26 1ss2A20 CYS 144 HB3 -0.45 0.32 0.07 -0.04 2.97 2.86 1ss2A20 SER 145 H -0.37 0.29 0.09 -0.55 8.46 7.93 1ss2A20 SER 145 HA -0.14 -0.12 0.50 -0.75 4.49 3.98 1ss2A20 SER 145 HB2 -0.08 0.17 -0.04 -0.04 3.95 3.96 1ss2A20 SER 145 HB3 -0.07 0.10 -0.07 -0.04 3.93 3.84 1ss2A20 GLN 146 H -0.09 0.12 0.14 -0.55 8.47 8.10 1ss2A20 GLN 146 HA -0.05 0.04 0.35 -0.75 4.36 3.94 1ss2A20 GLN 146 HB2 -0.05 0.25 -0.03 -0.04 2.15 2.28 1ss2A20 GLN 146 HB3 -0.03 0.02 0.20 -0.04 2.02 2.17 1ss2A20 GLN 146 HG2 -0.03 0.01 0.04 -0.04 2.40 2.38 1ss2A20 GLN 146 HG3 -0.04 -0.08 -0.16 -0.04 2.39 2.07 1ss2A20 GLN 146 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1ss2A20 GLN 146 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1ss2A20 GLY 147 H -0.13 0.00 -0.17 -0.55 8.43 7.58 1ss2A20 GLY 147 HA2 -0.14 0.06 0.30 -0.51 4.01 3.71 1ss2A20 GLY 147 HA3 -0.06 -0.04 0.43 -0.51 4.01 3.83 1ss2A20 GLN 148 H -0.26 0.05 -0.32 -0.55 8.47 7.39 1ss2A20 GLN 148 HA -0.08 -0.14 0.44 -0.75 4.36 3.84 1ss2A20 GLN 148 HB2 -0.01 0.19 -0.02 -0.04 2.15 2.27 1ss2A20 GLN 148 HB3 -0.03 0.10 -0.14 -0.04 2.02 1.91 1ss2A20 GLN 148 HG2 0.07 0.23 -0.23 -0.04 2.40 2.42 1ss2A20 GLN 148 HG3 0.09 -0.13 0.09 -0.04 2.39 2.40 1ss2A20 GLN 148 HE21 0.06 0.14 -0.09 -0.04 6.97 7.04 1ss2A20 GLN 148 HE22 0.04 -0.06 -0.02 -0.04 7.69 7.61 1ss2A20 TRP 149 H 0.19 0.06 0.09 -0.55 7.97 7.77 1ss2A20 TRP 149 HA -0.06 0.32 0.72 -0.75 4.62 4.85 1ss2A20 TRP 149 HB2 -0.21 0.10 -0.03 -0.04 3.23 3.05 1ss2A20 TRP 149 HB3 -0.02 -0.04 -0.01 -0.04 3.23 3.11 1ss2A20 TRP 149 HD1 -0.66 -0.06 0.06 -0.04 7.22 6.52 1ss2A20 TRP 149 HE1 -0.32 0.07 -0.14 -0.04 10.20 9.77 1ss2A20 TRP 149 HE3 0.07 -0.07 -0.30 -0.04 7.59 7.24 1ss2A20 TRP 149 HZ2 -0.06 0.14 -0.20 -0.04 7.44 7.28 1ss2A20 TRP 149 HZ3 0.04 0.02 -0.23 -0.04 7.13 6.93 1ss2A20 TRP 149 HH2 -0.01 0.03 -0.18 -0.04 7.19 6.98 1ss2A20 SER 150 H 0.17 0.39 0.33 -0.55 8.46 8.80 1ss2A20 SER 150 HA 0.08 0.06 0.38 -0.75 4.49 4.26 1ss2A20 SER 150 HB2 0.07 0.02 0.05 -0.04 3.95 4.05 1ss2A20 SER 150 HB3 0.07 0.04 0.16 -0.04 3.93 4.16 1ss2A20 THR 151 H 0.18 -0.05 0.09 -0.55 8.28 7.95 1ss2A20 THR 151 HA 0.07 0.18 0.85 -0.75 4.39 4.75 1ss2A20 THR 151 HB -0.02 -0.03 0.04 -0.04 4.32 4.26 1ss2A20 THR 151 HG23 0.03 -0.02 -0.00 -0.04 1.22 1.19 1ss2A20 PRO 152 HA 0.22 0.04 0.30 -0.51 4.44 4.50 1ss2A20 PRO 152 HB2 -0.08 0.09 0.08 -0.04 2.28 2.32 1ss2A20 PRO 152 HB3 -0.00 0.00 0.16 -0.04 2.02 2.13 1ss2A20 PRO 152 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1ss2A20 PRO 152 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 1ss2A20 PRO 152 HD2 -0.01 0.05 0.10 -0.04 3.68 3.78 1ss2A20 PRO 152 HD3 0.05 0.23 0.27 -0.04 3.65 4.16 1ss2A20 LYS 153 H -0.29 0.10 0.12 -0.55 8.42 7.80 1ss2A20 LYS 153 HA -0.58 0.26 0.81 -0.75 4.32 4.05 1ss2A20 LYS 153 HB2 -0.77 -0.08 -0.00 -0.04 1.87 0.97 1ss2A20 LYS 153 HB3 -0.30 -0.03 0.11 -0.04 1.79 1.54 1ss2A20 LYS 153 HG2 -0.15 0.11 -0.18 -0.04 1.46 1.20 1ss2A20 LYS 153 HG3 -0.15 0.05 -0.04 -0.04 1.46 1.29 1ss2A20 LYS 153 HD2 -0.25 -0.06 -0.11 -0.04 1.69 1.23 1ss2A20 LYS 153 HD3 -0.15 -0.07 -0.04 -0.04 1.68 1.38 1ss2A20 LYS 153 HE2 -0.04 -0.10 -0.04 -0.04 2.99 2.76 1ss2A20 LYS 153 HE3 -0.03 0.19 -0.02 -0.04 2.99 3.10 1ss2A20 PRO 154 HA -0.02 0.05 0.35 -0.51 4.44 4.31 1ss2A20 PRO 154 HB2 -0.08 -0.11 -0.02 -0.04 2.28 2.03 1ss2A20 PRO 154 HB3 -0.13 -0.36 -0.02 -0.04 2.02 1.47 1ss2A20 PRO 154 HG2 -0.07 0.04 -0.25 -0.04 2.03 1.71 1ss2A20 PRO 154 HG3 -0.27 0.16 -0.37 -0.04 2.03 1.50 1ss2A20 PRO 154 HD2 -0.43 0.13 0.07 -0.04 3.68 3.41 1ss2A20 PRO 154 HD3 -0.75 0.36 0.11 -0.04 3.65 3.32 1ss2A20 HIS 155 H -0.04 0.11 0.01 -0.55 8.41 7.94 1ss2A20 HIS 155 HA -0.07 0.14 0.55 -0.75 4.63 4.50 1ss2A20 HIS 155 HB2 -0.05 0.04 -0.01 -0.04 3.26 3.21 1ss2A20 HIS 155 HB3 -0.07 0.12 -0.20 -0.04 3.20 3.01 1ss2A20 HIS 155 HD2 -0.04 0.03 -0.17 -0.04 6.97 6.74 1ss2A20 HIS 155 HE1 -0.05 0.25 0.12 -0.04 7.75 8.02 1ss2A20 CYS 156 H -0.03 0.20 0.07 -0.55 8.50 8.19 1ss2A20 CYS 156 HA -0.16 0.13 0.68 -0.75 4.58 4.48 1ss2A20 CYS 156 HB2 -0.14 0.02 0.05 -0.04 2.97 2.86 1ss2A20 CYS 156 HB3 -0.02 -0.01 -0.10 -0.04 2.97 2.80 1ss2A20 GLN 157 H -0.22 0.43 0.15 -0.55 8.47 8.29 1ss2A20 GLN 157 HA 0.08 0.16 0.95 -0.75 4.36 4.79 1ss2A20 GLN 157 HB2 -0.17 0.01 -0.07 -0.04 2.15 1.88 1ss2A20 GLN 157 HB3 -0.68 0.06 0.10 -0.04 2.02 1.46 1ss2A20 GLN 157 HG2 0.12 0.11 -0.29 -0.04 2.40 2.29 1ss2A20 GLN 157 HG3 0.05 -0.03 0.05 -0.04 2.39 2.41 1ss2A20 GLN 157 HE21 0.28 0.05 -0.13 -0.04 6.97 7.13 1ss2A20 GLN 157 HE22 0.18 -0.02 -0.04 -0.04 7.69 7.77 1ss2A20 VAL 158 H 0.11 0.17 0.15 -0.55 8.24 8.12 1ss2A20 VAL 158 HA -0.50 0.12 0.70 -0.75 4.13 3.69 1ss2A20 VAL 158 HB -0.21 0.02 0.05 -0.04 2.12 1.94 1ss2A20 VAL 158 HG13 0.02 -0.00 0.08 -0.04 0.97 1.02 1ss2A20 VAL 158 HG23 -0.37 -0.00 -0.07 -0.04 0.95 0.47 1ss2A20 ASN 159 H -0.17 0.29 0.18 -0.55 8.53 8.29 1ss2A20 ASN 159 HA -0.02 0.13 0.32 -0.75 4.76 4.44 1ss2A20 ASN 159 HB2 -0.12 -0.00 0.09 -0.04 2.88 2.81 1ss2A20 ASN 159 HB3 -0.15 0.02 0.10 -0.04 2.79 2.71 1ss2A20 ASN 159 HD21 -0.09 -0.02 0.12 -0.04 7.03 7.00 1ss2A20 ASN 159 HD22 -0.11 -0.01 0.13 -0.04 7.74 7.71