============================================================================= 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 17.654 0.603 -14.006 -99.200 -91.000 TYR 12 0.840 3.753 -2.720 -4.216 -99.200 -91.000 PHE 21 1.000 -2.723 7.613 5.093 -99.200 -91.000 PHE 37 1.000 -0.530 -0.426 -0.478 -99.200 -91.000 PHE 43 1.000 -15.320 1.152 -2.517 -99.200 -91.000 HIS 44 0.900 -14.377 -4.521 3.521 -99.200 -91.000 TRP 58 1.040 7.115 -2.149 -2.398 -99.200 -91.000 TRP6 58 1.020 7.220 -0.117 -1.204 -99.200 -91.000 HIS 64 0.900 -8.493 -7.921 -2.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss2A22 GLU 92 HA 0.03 -0.11 0.22 -0.75 4.29 3.68 1ss2A22 GLU 92 HB2 0.04 -0.00 0.03 -0.04 2.09 2.11 1ss2A22 GLU 92 HB3 0.06 0.01 -0.06 -0.04 1.99 1.97 1ss2A22 GLU 92 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1ss2A22 GLU 92 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 1ss2A22 ALA 93 H 0.02 0.10 0.07 -0.55 8.40 8.04 1ss2A22 ALA 93 HA 0.03 0.09 0.44 -0.75 4.34 4.15 1ss2A22 ALA 93 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.32 1ss2A22 GLU 94 H -0.07 0.07 0.15 -0.55 8.60 8.20 1ss2A22 GLU 94 HA -0.38 0.11 0.55 -0.75 4.29 3.81 1ss2A22 GLU 94 HB2 -0.10 0.02 0.10 -0.04 2.09 2.06 1ss2A22 GLU 94 HB3 -0.06 -0.01 0.11 -0.04 1.99 1.99 1ss2A22 GLU 94 HG2 -0.06 -0.00 -0.03 -0.04 2.34 2.21 1ss2A22 GLU 94 HG3 -0.06 -0.00 -0.23 -0.04 2.34 2.01 1ss2A22 PHE 95 H -0.42 0.23 0.19 -0.55 8.34 7.79 1ss2A22 PHE 95 HA -0.00 0.03 0.55 -0.75 4.62 4.44 1ss2A22 PHE 95 HB2 0.00 0.03 0.02 -0.04 3.15 3.17 1ss2A22 PHE 95 HB3 0.00 0.11 -0.08 -0.04 3.06 3.05 1ss2A22 PHE 95 HD2 0.00 0.00 -0.26 -0.04 7.28 6.98 1ss2A22 PHE 95 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.29 1ss2A22 PHE 95 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1ss2A22 VAL 96 H 0.14 0.11 0.14 -0.55 8.24 8.09 1ss2A22 VAL 96 HA 0.07 0.04 0.47 -0.75 4.13 3.95 1ss2A22 VAL 96 HB 0.05 -0.02 0.14 -0.04 2.12 2.25 1ss2A22 VAL 96 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 1ss2A22 VAL 96 HG23 0.03 0.00 0.07 -0.04 0.95 1.02 1ss2A22 ARG 97 H 0.05 0.12 0.17 -0.55 8.46 8.25 1ss2A22 ARG 97 HA 0.10 0.13 0.51 -0.75 4.34 4.33 1ss2A22 ARG 97 HB2 0.00 0.05 0.27 -0.04 1.90 2.19 1ss2A22 ARG 97 HB3 0.02 -0.01 0.25 -0.04 1.80 2.01 1ss2A22 ARG 97 HG2 0.11 0.03 0.06 -0.04 1.67 1.83 1ss2A22 ARG 97 HG3 0.05 -0.03 0.14 -0.04 1.67 1.79 1ss2A22 ARG 97 HD2 0.02 -0.02 0.05 -0.04 3.22 3.23 1ss2A22 ARG 97 HD3 0.01 -0.00 0.08 -0.04 3.22 3.27 1ss2A22 ILE 98 H 0.02 0.49 -0.56 -0.55 8.25 7.64 1ss2A22 ILE 98 HA -0.07 0.00 0.30 -0.75 4.18 3.66 1ss2A22 ILE 98 HB -0.02 0.03 -0.04 -0.04 1.89 1.81 1ss2A22 ILE 98 HG12 -0.01 0.14 0.08 -0.04 1.49 1.65 1ss2A22 ILE 98 HG13 -0.01 -0.01 -0.15 -0.04 1.21 1.00 1ss2A22 ILE 98 HG23 -0.01 0.05 -0.00 -0.04 0.93 0.93 1ss2A22 ILE 98 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 1ss2A22 CYS 99 H -0.20 0.00 0.13 -0.55 8.50 7.88 1ss2A22 CYS 99 HA -0.27 0.23 0.47 -0.75 4.58 4.25 1ss2A22 CYS 99 HB2 -0.61 -0.07 0.05 -0.04 2.97 2.30 1ss2A22 CYS 99 HB3 -1.69 0.04 -0.03 -0.04 2.97 1.26 1ss2A22 SER 100 H 0.14 0.18 0.19 -0.55 8.46 8.43 1ss2A22 SER 100 HA 0.17 0.06 0.39 -0.75 4.49 4.36 1ss2A22 SER 100 HB2 0.25 0.09 0.15 -0.04 3.95 4.40 1ss2A22 SER 100 HB3 0.49 -0.01 0.13 -0.04 3.93 4.49 1ss2A22 LYS 101 H 0.15 0.18 0.18 -0.55 8.42 8.37 1ss2A22 LYS 101 HA 0.19 0.17 0.59 -0.75 4.32 4.52 1ss2A22 LYS 101 HB2 0.07 0.02 0.09 -0.04 1.87 2.00 1ss2A22 LYS 101 HB3 0.10 0.10 0.06 -0.04 1.79 2.00 1ss2A22 LYS 101 HG2 0.06 0.01 -0.28 -0.04 1.46 1.21 1ss2A22 LYS 101 HG3 0.04 0.03 -0.05 -0.04 1.46 1.44 1ss2A22 LYS 101 HD2 0.08 -0.18 0.14 -0.04 1.69 1.69 1ss2A22 LYS 101 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1ss2A22 LYS 101 HE2 0.06 0.08 -0.00 -0.04 2.99 3.08 1ss2A22 LYS 101 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1ss2A22 SER 102 H 0.19 0.03 -0.25 -0.55 8.46 7.88 1ss2A22 SER 102 HA 0.06 0.12 0.26 -0.75 4.49 4.18 1ss2A22 SER 102 HB2 0.05 0.07 -0.03 -0.04 3.95 4.00 1ss2A22 SER 102 HB3 0.10 -0.00 0.05 -0.04 3.93 4.04 1ss2A22 TYR 103 H 0.42 0.13 -0.53 -0.55 8.29 7.75 1ss2A22 TYR 103 HA 0.02 0.06 0.25 -0.75 4.56 4.14 1ss2A22 TYR 103 HB2 -0.58 0.05 -0.09 -0.04 3.06 2.41 1ss2A22 TYR 103 HB3 -0.05 0.03 -0.12 -0.04 2.98 2.81 1ss2A22 TYR 103 HD2 -0.11 -0.04 -0.13 -0.04 7.15 6.84 1ss2A22 TYR 103 HE2 -0.01 0.15 -0.04 -0.04 6.85 6.91 1ss2A22 LEU 104 H -0.00 0.30 -0.48 -0.55 8.37 7.64 1ss2A22 LEU 104 HA -0.20 0.03 0.40 -0.75 4.35 3.83 1ss2A22 LEU 104 HB2 -0.03 0.15 0.12 -0.04 1.64 1.84 1ss2A22 LEU 104 HB3 -0.08 -0.03 0.17 -0.04 1.64 1.66 1ss2A22 LEU 104 HG -0.18 -0.02 -0.12 -0.04 1.64 1.28 1ss2A22 LEU 104 HD13 -0.04 -0.06 -0.04 -0.04 0.93 0.74 1ss2A22 LEU 104 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 1ss2A22 THR 105 H -0.02 0.42 -1.02 -0.55 8.28 7.11 1ss2A22 THR 105 HA -0.03 0.10 0.62 -0.75 4.39 4.33 1ss2A22 THR 105 HB -0.01 -0.08 0.09 -0.04 4.32 4.28 1ss2A22 THR 105 HG23 -0.01 0.06 -0.19 -0.04 1.22 1.04 1ss2A22 LEU 106 H -0.03 0.14 -0.08 -0.55 8.37 7.86 1ss2A22 LEU 106 HA 0.01 0.11 0.73 -0.75 4.35 4.45 1ss2A22 LEU 106 HB2 0.14 0.06 -0.07 -0.04 1.64 1.73 1ss2A22 LEU 106 HB3 0.03 -0.03 -0.14 -0.04 1.64 1.46 1ss2A22 LEU 106 HG 0.01 0.12 -0.52 -0.04 1.64 1.21 1ss2A22 LEU 106 HD13 0.01 -0.05 -0.05 -0.04 0.93 0.81 1ss2A22 LEU 106 HD23 0.15 -0.02 -0.25 -0.04 0.89 0.73 1ss2A22 GLU 107 H -0.02 0.15 0.12 -0.55 8.60 8.30 1ss2A22 GLU 107 HA -0.05 0.05 0.50 -0.75 4.29 4.04 1ss2A22 GLU 107 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 1ss2A22 GLU 107 HB3 -0.04 0.00 0.10 -0.04 1.99 2.01 1ss2A22 GLU 107 HG2 -0.08 0.03 -0.19 -0.04 2.34 2.06 1ss2A22 GLU 107 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.28 1ss2A22 ASN 108 H -0.09 0.13 0.20 -0.55 8.53 8.22 1ss2A22 ASN 108 HA -0.17 0.01 0.36 -0.75 4.76 4.20 1ss2A22 ASN 108 HB2 -0.33 0.21 -0.02 -0.04 2.88 2.69 1ss2A22 ASN 108 HB3 -0.65 -0.01 0.19 -0.04 2.79 2.28 1ss2A22 ASN 108 HD21 -0.12 -0.01 -0.04 -0.04 7.03 6.82 1ss2A22 ASN 108 HD22 -0.40 0.03 -0.05 -0.04 7.74 7.28 1ss2A22 GLY 109 H -0.06 0.26 -0.07 -0.55 8.43 8.01 1ss2A22 GLY 109 HA2 -0.02 -0.05 0.52 -0.51 4.01 3.95 1ss2A22 GLY 109 HA3 -0.01 0.07 0.22 -0.51 4.01 3.78 1ss2A22 LYS 110 H 0.07 0.63 0.28 -0.55 8.42 8.84 1ss2A22 LYS 110 HA -0.02 0.17 0.97 -0.75 4.32 4.68 1ss2A22 LYS 110 HB2 0.19 -0.01 0.02 -0.04 1.87 2.03 1ss2A22 LYS 110 HB3 -0.04 0.04 0.01 -0.04 1.79 1.76 1ss2A22 LYS 110 HG2 -0.03 0.06 -0.07 -0.04 1.46 1.38 1ss2A22 LYS 110 HG3 0.02 -0.09 -0.33 -0.04 1.46 1.01 1ss2A22 LYS 110 HD2 0.07 -0.01 -0.07 -0.04 1.69 1.64 1ss2A22 LYS 110 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.58 1ss2A22 LYS 110 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1ss2A22 LYS 110 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 1ss2A22 VAL 111 H -0.08 0.19 0.16 -0.55 8.24 7.96 1ss2A22 VAL 111 HA -0.03 0.19 1.02 -0.75 4.13 4.56 1ss2A22 VAL 111 HB -0.21 -0.00 0.02 -0.04 2.12 1.89 1ss2A22 VAL 111 HG13 -0.70 0.02 -0.19 -0.04 0.97 0.06 1ss2A22 VAL 111 HG23 -0.27 -0.03 -0.11 -0.04 0.95 0.50 1ss2A22 PHE 112 H 0.20 0.65 0.30 -0.55 8.34 8.94 1ss2A22 PHE 112 HA -0.06 0.16 0.94 -0.75 4.62 4.91 1ss2A22 PHE 112 HB2 -0.03 0.06 0.19 -0.04 3.15 3.32 1ss2A22 PHE 112 HB3 -0.02 -0.02 0.02 -0.04 3.06 3.00 1ss2A22 PHE 112 HD2 -0.03 -0.02 -0.17 -0.04 7.28 7.01 1ss2A22 PHE 112 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.20 1ss2A22 PHE 112 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 1ss2A22 LEU 113 H 0.01 0.25 0.22 -0.55 8.37 8.31 1ss2A22 LEU 113 HA 0.07 0.32 0.98 -0.75 4.35 4.96 1ss2A22 LEU 113 HB2 0.00 0.03 -0.22 -0.04 1.64 1.41 1ss2A22 LEU 113 HB3 0.00 -0.00 0.03 -0.04 1.64 1.63 1ss2A22 LEU 113 HG 0.11 0.12 -0.05 -0.04 1.64 1.78 1ss2A22 LEU 113 HD13 0.12 -0.01 -0.13 -0.04 0.93 0.87 1ss2A22 LEU 113 HD23 0.04 -0.03 -0.28 -0.04 0.89 0.58 1ss2A22 THR 114 H 0.07 0.64 0.29 -0.55 8.28 8.74 1ss2A22 THR 114 HA 0.03 0.11 0.84 -0.75 4.39 4.62 1ss2A22 THR 114 HB 0.04 0.02 0.04 -0.04 4.32 4.38 1ss2A22 THR 114 HG23 0.06 0.08 -0.15 -0.04 1.22 1.17 1ss2A22 GLY 115 H 0.02 0.21 0.08 -0.55 8.43 8.20 1ss2A22 GLY 115 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 1ss2A22 GLY 115 HA3 0.03 0.10 0.67 -0.51 4.01 4.30 1ss2A22 GLY 116 H 0.03 0.19 -0.04 -0.55 8.43 8.06 1ss2A22 GLY 116 HA2 0.01 0.13 0.33 -0.51 4.01 3.98 1ss2A22 GLY 116 HA3 0.01 -0.00 0.35 -0.51 4.01 3.85 1ss2A22 ASP 117 H 0.01 0.07 -0.01 -0.55 8.40 7.92 1ss2A22 ASP 117 HA 0.04 0.09 0.39 -0.75 4.63 4.39 1ss2A22 ASP 117 HB2 0.01 0.26 0.03 -0.04 2.71 2.97 1ss2A22 ASP 117 HB3 0.01 -0.07 -0.03 -0.04 2.70 2.57 1ss2A22 LEU 118 H 0.01 0.28 0.14 -0.55 8.37 8.25 1ss2A22 LEU 118 HA 0.00 0.12 0.66 -0.75 4.35 4.38 1ss2A22 LEU 118 HB2 0.01 0.06 0.05 -0.04 1.64 1.71 1ss2A22 LEU 118 HB3 0.01 0.08 -0.28 -0.04 1.64 1.41 1ss2A22 LEU 118 HG 0.00 0.04 -0.04 -0.04 1.64 1.60 1ss2A22 LEU 118 HD13 0.00 -0.05 0.08 -0.04 0.93 0.93 1ss2A22 LEU 118 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71 1ss2A22 PRO 119 HA -0.00 0.09 0.30 -0.51 4.44 4.32 1ss2A22 PRO 119 HB2 -0.01 0.10 0.03 -0.04 2.28 2.36 1ss2A22 PRO 119 HB3 0.01 -0.00 0.12 -0.04 2.02 2.10 1ss2A22 PRO 119 HG2 -0.00 0.06 0.06 -0.04 2.03 2.11 1ss2A22 PRO 119 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1ss2A22 PRO 119 HD2 -0.00 0.14 0.13 -0.04 3.68 3.91 1ss2A22 PRO 119 HD3 0.00 0.16 0.46 -0.04 3.65 4.23 1ss2A22 ALA 120 H -0.01 -0.10 -0.39 -0.55 8.40 7.36 1ss2A22 ALA 120 HA -0.01 -0.10 0.05 -0.75 4.34 3.52 1ss2A22 ALA 120 HB3 -0.03 0.02 -0.16 -0.04 1.41 1.20 1ss2A22 LEU 121 H -0.09 0.04 0.07 -0.55 8.37 7.84 1ss2A22 LEU 121 HA -0.10 -0.01 0.28 -0.75 4.35 3.76 1ss2A22 LEU 121 HB2 -0.04 0.23 -0.03 -0.04 1.64 1.76 1ss2A22 LEU 121 HB3 -0.06 -0.03 0.11 -0.04 1.64 1.62 1ss2A22 LEU 121 HG -0.06 0.19 -0.15 -0.04 1.64 1.58 1ss2A22 LEU 121 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1ss2A22 LEU 121 HD23 -0.14 0.01 0.00 -0.04 0.89 0.72 1ss2A22 ASP 122 H -0.06 -0.08 -0.14 -0.55 8.40 7.57 1ss2A22 ASP 122 HA -0.03 0.14 0.40 -0.75 4.63 4.39 1ss2A22 ASP 122 HB2 -0.02 0.24 -0.34 -0.04 2.71 2.56 1ss2A22 ASP 122 HB3 -0.01 -0.07 -0.18 -0.04 2.70 2.39 1ss2A22 GLY 123 H -0.04 0.13 0.03 -0.55 8.43 8.00 1ss2A22 GLY 123 HA2 -0.02 0.10 0.32 -0.51 4.01 3.90 1ss2A22 GLY 123 HA3 -0.01 0.11 0.43 -0.51 4.01 4.03 1ss2A22 ALA 124 H -0.04 -0.11 -0.10 -0.55 8.40 7.61 1ss2A22 ALA 124 HA 0.03 0.21 0.53 -0.75 4.34 4.36 1ss2A22 ALA 124 HB3 0.03 -0.06 -0.09 -0.04 1.41 1.24 1ss2A22 ARG 125 H 0.07 0.47 0.33 -0.55 8.46 8.78 1ss2A22 ARG 125 HA 0.15 0.15 1.08 -0.75 4.34 4.97 1ss2A22 ARG 125 HB2 0.07 0.04 0.05 -0.04 1.90 2.02 1ss2A22 ARG 125 HB3 0.07 0.02 0.18 -0.04 1.80 2.03 1ss2A22 ARG 125 HG2 0.09 0.02 -0.16 -0.04 1.67 1.57 1ss2A22 ARG 125 HG3 0.09 0.01 0.08 -0.04 1.67 1.81 1ss2A22 ARG 125 HD2 0.05 0.00 -0.01 -0.04 3.22 3.23 1ss2A22 ARG 125 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 1ss2A22 VAL 126 H 0.18 0.48 0.39 -0.55 8.24 8.73 1ss2A22 VAL 126 HA 0.07 0.28 1.04 -0.75 4.13 4.77 1ss2A22 VAL 126 HB 0.11 -0.08 -0.14 -0.04 2.12 1.97 1ss2A22 VAL 126 HG13 0.06 0.10 0.00 -0.04 0.97 1.09 1ss2A22 VAL 126 HG23 -0.28 0.01 -0.13 -0.04 0.95 0.51 1ss2A22 GLU 127 H 0.05 0.62 0.32 -0.55 8.60 9.04 1ss2A22 GLU 127 HA 0.17 0.22 1.05 -0.75 4.29 4.98 1ss2A22 GLU 127 HB2 0.04 -0.03 -0.11 -0.04 2.09 1.95 1ss2A22 GLU 127 HB3 -0.03 -0.06 0.10 -0.04 1.99 1.96 1ss2A22 GLU 127 HG2 -0.07 -0.06 -0.05 -0.04 2.34 2.12 1ss2A22 GLU 127 HG3 -0.03 0.20 -0.20 -0.04 2.34 2.27 1ss2A22 PHE 128 H 0.49 0.57 0.29 -0.55 8.34 9.14 1ss2A22 PHE 128 HA 0.04 0.06 0.69 -0.75 4.62 4.66 1ss2A22 PHE 128 HB2 -0.02 -0.02 0.12 -0.04 3.15 3.18 1ss2A22 PHE 128 HB3 -0.02 -0.04 -0.05 -0.04 3.06 2.91 1ss2A22 PHE 128 HD2 -0.03 0.09 0.03 -0.04 7.28 7.33 1ss2A22 PHE 128 HE2 -0.11 0.02 -0.06 -0.04 7.38 7.18 1ss2A22 PHE 128 HZ 0.05 -0.11 -0.11 -0.04 7.32 7.11 1ss2A22 ARG 129 H 0.13 0.41 0.26 -0.55 8.46 8.71 1ss2A22 ARG 129 HA 0.03 0.06 0.84 -0.75 4.34 4.52 1ss2A22 ARG 129 HB2 0.16 0.07 0.12 -0.04 1.90 2.20 1ss2A22 ARG 129 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 1ss2A22 ARG 129 HG2 -0.19 0.04 -0.59 -0.04 1.67 0.88 1ss2A22 ARG 129 HG3 -0.72 -0.06 -0.11 -0.04 1.67 0.74 1ss2A22 ARG 129 HD2 -0.08 0.21 0.15 -0.04 3.22 3.46 1ss2A22 ARG 129 HD3 -0.28 -0.06 -0.10 -0.04 3.22 2.74 1ss2A22 CYS 130 H 0.05 0.11 0.14 -0.55 8.50 8.25 1ss2A22 CYS 130 HA 0.03 0.14 0.84 -0.75 4.58 4.84 1ss2A22 CYS 130 HB2 0.09 0.05 -0.09 -0.04 2.97 2.97 1ss2A22 CYS 130 HB3 0.13 0.09 -0.17 -0.04 2.97 2.97 1ss2A22 ASP 131 H -0.03 0.40 0.22 -0.55 8.40 8.44 1ss2A22 ASP 131 HA 0.05 0.02 0.37 -0.75 4.63 4.31 1ss2A22 ASP 131 HB2 0.01 -0.02 0.08 -0.04 2.71 2.75 1ss2A22 ASP 131 HB3 -0.05 -0.08 -0.08 -0.04 2.70 2.45 1ss2A22 PRO 132 HA 0.09 0.04 0.38 -0.51 4.44 4.44 1ss2A22 PRO 132 HB2 0.08 0.03 -0.03 -0.04 2.28 2.32 1ss2A22 PRO 132 HB3 0.06 0.02 0.13 -0.04 2.02 2.18 1ss2A22 PRO 132 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 1ss2A22 PRO 132 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1ss2A22 PRO 132 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 1ss2A22 PRO 132 HD3 0.06 0.14 0.18 -0.04 3.65 3.99 1ss2A22 ASP 133 H 0.07 0.11 0.11 -0.55 8.40 8.14 1ss2A22 ASP 133 HA -0.03 -0.04 0.34 -0.75 4.63 4.15 1ss2A22 ASP 133 HB2 0.13 0.35 0.27 -0.04 2.71 3.41 1ss2A22 ASP 133 HB3 -0.17 -0.04 0.07 -0.04 2.70 2.52 1ss2A22 PHE 134 H 0.35 0.50 -0.90 -0.55 8.34 7.73 1ss2A22 PHE 134 HA 0.11 0.43 1.01 -0.75 4.62 5.42 1ss2A22 PHE 134 HB2 0.02 0.16 -0.03 -0.04 3.15 3.27 1ss2A22 PHE 134 HB3 -0.00 -0.18 -0.18 -0.04 3.06 2.66 1ss2A22 PHE 134 HD2 0.01 0.19 -0.35 -0.04 7.28 7.10 1ss2A22 PHE 134 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 1ss2A22 PHE 134 HZ 0.01 -0.04 -0.04 -0.04 7.32 7.21 1ss2A22 HIS 135 H 0.19 0.40 0.30 -0.55 8.41 8.75 1ss2A22 HIS 135 HA 0.03 0.18 0.99 -0.75 4.63 5.07 1ss2A22 HIS 135 HB2 -0.02 0.05 0.02 -0.04 3.26 3.28 1ss2A22 HIS 135 HB3 -0.01 0.02 -0.09 -0.04 3.20 3.08 1ss2A22 HIS 135 HD2 -0.04 0.04 -0.09 -0.04 6.97 6.84 1ss2A22 HIS 135 HE1 -0.06 -0.07 0.02 -0.04 7.75 7.60 1ss2A22 LEU 136 H 0.03 0.15 0.16 -0.55 8.37 8.16 1ss2A22 LEU 136 HA -0.17 0.20 0.56 -0.75 4.35 4.19 1ss2A22 LEU 136 HB2 -0.01 -0.03 0.01 -0.04 1.64 1.57 1ss2A22 LEU 136 HB3 -0.02 0.03 0.10 -0.04 1.64 1.70 1ss2A22 LEU 136 HG -0.11 -0.14 -0.20 -0.04 1.64 1.15 1ss2A22 LEU 136 HD13 -0.10 -0.03 -0.28 -0.04 0.93 0.48 1ss2A22 LEU 136 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 1ss2A22 VAL 137 H -0.37 0.37 0.19 -0.55 8.24 7.88 1ss2A22 VAL 137 HA -0.10 0.19 0.87 -0.75 4.13 4.34 1ss2A22 VAL 137 HB -0.33 0.00 0.22 -0.04 2.12 1.97 1ss2A22 VAL 137 HG13 -0.03 -0.01 0.06 -0.04 0.97 0.95 1ss2A22 VAL 137 HG23 -0.24 -0.02 -0.36 -0.04 0.95 0.29 1ss2A22 GLY 138 H -0.09 0.19 -0.08 -0.55 8.43 7.90 1ss2A22 GLY 138 HA2 -0.01 0.15 0.37 -0.51 4.01 4.02 1ss2A22 GLY 138 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.89 1ss2A22 SER 139 H -0.07 0.17 -0.05 -0.55 8.46 7.96 1ss2A22 SER 139 HA -0.04 0.10 0.44 -0.75 4.49 4.23 1ss2A22 SER 139 HB2 -0.07 0.19 -0.13 -0.04 3.95 3.90 1ss2A22 SER 139 HB3 -0.04 -0.06 -0.08 -0.04 3.93 3.71 1ss2A22 SER 140 H -0.06 0.68 -0.09 -0.55 8.46 8.45 1ss2A22 SER 140 HA -0.08 -0.01 0.30 -0.75 4.49 3.95 1ss2A22 SER 140 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 1ss2A22 SER 140 HB3 -0.03 -0.05 0.05 -0.04 3.93 3.86 1ss2A22 ARG 141 H 0.03 0.05 -0.02 -0.55 8.46 7.97 1ss2A22 ARG 141 HA 0.16 0.24 1.03 -0.75 4.34 5.01 1ss2A22 ARG 141 HB2 0.08 0.02 0.04 -0.04 1.90 2.00 1ss2A22 ARG 141 HB3 0.06 -0.01 0.07 -0.04 1.80 1.88 1ss2A22 ARG 141 HG2 0.04 0.01 0.02 -0.04 1.67 1.70 1ss2A22 ARG 141 HG3 0.04 -0.07 0.12 -0.04 1.67 1.72 1ss2A22 ARG 141 HD2 0.07 0.02 -0.08 -0.04 3.22 3.18 1ss2A22 ARG 141 HD3 0.06 -0.00 -0.14 -0.04 3.22 3.10 1ss2A22 SER 142 H 0.20 0.56 0.37 -0.55 8.46 9.04 1ss2A22 SER 142 HA 0.20 -0.01 0.72 -0.75 4.49 4.65 1ss2A22 SER 142 HB2 0.38 -0.16 0.06 -0.04 3.95 4.19 1ss2A22 SER 142 HB3 0.20 0.35 -0.09 -0.04 3.93 4.35 1ss2A22 VAL 143 H 0.26 -0.03 0.28 -0.55 8.24 8.20 1ss2A22 VAL 143 HA 0.26 0.24 1.14 -0.75 4.13 5.02 1ss2A22 VAL 143 HB 0.10 0.00 -0.03 -0.04 2.12 2.16 1ss2A22 VAL 143 HG13 0.06 -0.04 0.08 -0.04 0.97 1.03 1ss2A22 VAL 143 HG23 0.03 0.11 -0.06 -0.04 0.95 0.98 1ss2A22 CYS 144 H 0.01 0.50 0.22 -0.55 8.50 8.68 1ss2A22 CYS 144 HA -1.00 0.07 0.41 -0.75 4.58 3.30 1ss2A22 CYS 144 HB2 -0.92 0.06 0.04 -0.04 2.97 2.12 1ss2A22 CYS 144 HB3 -0.26 -0.12 0.14 -0.04 2.97 2.69 1ss2A22 SER 145 H -0.46 0.16 -0.03 -0.55 8.46 7.59 1ss2A22 SER 145 HA -0.14 0.11 0.61 -0.75 4.49 4.32 1ss2A22 SER 145 HB2 -0.13 0.11 0.12 -0.04 3.95 4.01 1ss2A22 SER 145 HB3 -0.08 -0.07 0.20 -0.04 3.93 3.94 1ss2A22 GLN 146 H -0.09 0.18 0.14 -0.55 8.47 8.15 1ss2A22 GLN 146 HA -0.07 0.09 0.40 -0.75 4.36 4.02 1ss2A22 GLN 146 HB2 -0.04 0.05 0.09 -0.04 2.15 2.21 1ss2A22 GLN 146 HB3 -0.05 0.02 0.16 -0.04 2.02 2.11 1ss2A22 GLN 146 HG2 -0.06 -0.02 0.14 -0.04 2.40 2.43 1ss2A22 GLN 146 HG3 -0.06 -0.06 -0.04 -0.04 2.39 2.20 1ss2A22 GLN 146 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 1ss2A22 GLN 146 HE22 -0.01 0.03 0.00 -0.04 7.69 7.68 1ss2A22 GLY 147 H -0.16 -0.01 -0.33 -0.55 8.43 7.39 1ss2A22 GLY 147 HA2 -0.18 0.22 0.33 -0.51 4.01 3.86 1ss2A22 GLY 147 HA3 -0.08 0.08 0.33 -0.51 4.01 3.82 1ss2A22 GLN 148 H -0.09 0.07 0.09 -0.55 8.47 7.99 1ss2A22 GLN 148 HA 0.01 0.09 0.59 -0.75 4.36 4.30 1ss2A22 GLN 148 HB2 0.08 0.13 0.01 -0.04 2.15 2.33 1ss2A22 GLN 148 HB3 0.03 0.00 0.06 -0.04 2.02 2.08 1ss2A22 GLN 148 HG2 -0.02 -0.13 0.09 -0.04 2.40 2.29 1ss2A22 GLN 148 HG3 -0.00 0.05 -0.16 -0.04 2.39 2.24 1ss2A22 GLN 148 HE21 0.03 0.03 -0.11 -0.04 6.97 6.88 1ss2A22 GLN 148 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 1ss2A22 TRP 149 H 0.30 0.10 0.11 -0.55 7.97 7.93 1ss2A22 TRP 149 HA -0.06 0.28 0.59 -0.75 4.62 4.68 1ss2A22 TRP 149 HB2 -0.07 0.13 -0.03 -0.04 3.23 3.21 1ss2A22 TRP 149 HB3 -0.06 -0.09 -0.01 -0.04 3.23 3.03 1ss2A22 TRP 149 HD1 -0.50 -0.06 0.07 -0.04 7.22 6.68 1ss2A22 TRP 149 HE1 -0.41 0.01 0.02 -0.04 10.20 9.77 1ss2A22 TRP 149 HE3 -0.04 -0.08 -0.52 -0.04 7.59 6.91 1ss2A22 TRP 149 HZ2 -0.12 0.24 -0.30 -0.04 7.44 7.22 1ss2A22 TRP 149 HZ3 -0.03 0.00 -0.21 -0.04 7.13 6.85 1ss2A22 TRP 149 HH2 -0.06 -0.01 -0.16 -0.04 7.19 6.92 1ss2A22 SER 150 H 0.20 0.20 0.30 -0.55 8.46 8.62 1ss2A22 SER 150 HA 0.08 0.04 0.37 -0.75 4.49 4.23 1ss2A22 SER 150 HB2 0.08 0.05 0.08 -0.04 3.95 4.12 1ss2A22 SER 150 HB3 0.10 0.02 0.22 -0.04 3.93 4.22 1ss2A22 THR 151 H 0.22 0.02 -0.19 -0.55 8.28 7.78 1ss2A22 THR 151 HA 0.10 0.16 0.79 -0.75 4.39 4.69 1ss2A22 THR 151 HB 0.03 -0.07 0.06 -0.04 4.32 4.30 1ss2A22 THR 151 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.08 1ss2A22 PRO 152 HA 0.27 0.02 0.31 -0.51 4.44 4.53 1ss2A22 PRO 152 HB2 -0.07 -0.01 0.16 -0.04 2.28 2.32 1ss2A22 PRO 152 HB3 0.05 0.01 0.13 -0.04 2.02 2.18 1ss2A22 PRO 152 HG2 -0.02 0.01 -0.05 -0.04 2.03 1.93 1ss2A22 PRO 152 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 1ss2A22 PRO 152 HD2 0.04 0.08 0.19 -0.04 3.68 3.96 1ss2A22 PRO 152 HD3 0.09 0.15 0.14 -0.04 3.65 3.98 1ss2A22 LYS 153 H -0.28 0.09 0.12 -0.55 8.42 7.80 1ss2A22 LYS 153 HA -0.65 0.29 0.82 -0.75 4.32 4.02 1ss2A22 LYS 153 HB2 -0.81 -0.07 0.00 -0.04 1.87 0.94 1ss2A22 LYS 153 HB3 -0.35 -0.03 0.13 -0.04 1.79 1.49 1ss2A22 LYS 153 HG2 -0.22 0.16 -0.21 -0.04 1.46 1.15 1ss2A22 LYS 153 HG3 -0.28 0.01 -0.03 -0.04 1.46 1.12 1ss2A22 LYS 153 HD2 -0.20 -0.05 -0.09 -0.04 1.69 1.31 1ss2A22 LYS 153 HD3 -0.15 -0.03 -0.06 -0.04 1.68 1.40 1ss2A22 LYS 153 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.83 1ss2A22 LYS 153 HE3 0.17 0.05 -0.10 -0.04 2.99 3.07 1ss2A22 PRO 154 HA -0.01 0.05 0.34 -0.51 4.44 4.32 1ss2A22 PRO 154 HB2 -0.15 -0.16 -0.02 -0.04 2.28 1.91 1ss2A22 PRO 154 HB3 -0.13 -0.29 -0.15 -0.04 2.02 1.40 1ss2A22 PRO 154 HG2 -0.28 0.02 -0.24 -0.04 2.03 1.48 1ss2A22 PRO 154 HG3 -0.34 0.07 -0.62 -0.04 2.03 1.10 1ss2A22 PRO 154 HD2 -1.06 0.07 0.05 -0.04 3.68 2.70 1ss2A22 PRO 154 HD3 -0.67 0.62 0.06 -0.04 3.65 3.62 1ss2A22 HIS 155 H -0.14 0.10 0.02 -0.55 8.41 7.84 1ss2A22 HIS 155 HA -0.06 0.15 0.56 -0.75 4.63 4.52 1ss2A22 HIS 155 HB2 -0.04 0.06 -0.04 -0.04 3.26 3.20 1ss2A22 HIS 155 HB3 -0.07 0.14 -0.16 -0.04 3.20 3.07 1ss2A22 HIS 155 HD2 -0.05 0.03 -0.17 -0.04 6.97 6.74 1ss2A22 HIS 155 HE1 -0.05 0.11 0.07 -0.04 7.75 7.83 1ss2A22 CYS 156 H 0.04 0.21 0.07 -0.55 8.50 8.27 1ss2A22 CYS 156 HA -0.08 0.14 0.67 -0.75 4.58 4.55 1ss2A22 CYS 156 HB2 0.02 0.06 0.06 -0.04 2.97 3.06 1ss2A22 CYS 156 HB3 0.15 0.03 -0.12 -0.04 2.97 2.99 1ss2A22 GLN 157 H -0.18 0.41 0.22 -0.55 8.47 8.37 1ss2A22 GLN 157 HA 0.05 0.18 0.92 -0.75 4.36 4.76 1ss2A22 GLN 157 HB2 -0.51 0.02 0.19 -0.04 2.15 1.80 1ss2A22 GLN 157 HB3 -0.04 0.07 0.02 -0.04 2.02 2.03 1ss2A22 GLN 157 HG2 0.03 0.03 -0.11 -0.04 2.40 2.32 1ss2A22 GLN 157 HG3 -0.26 0.01 -0.17 -0.04 2.39 1.93 1ss2A22 GLN 157 HE21 0.08 0.00 -0.03 -0.04 6.97 6.98 1ss2A22 GLN 157 HE22 0.06 -0.01 -0.01 -0.04 7.69 7.68 1ss2A22 VAL 158 H -0.04 0.19 0.09 -0.55 8.24 7.92 1ss2A22 VAL 158 HA -1.04 0.21 0.50 -0.75 4.13 3.04 1ss2A22 VAL 158 HB -0.42 -0.01 0.07 -0.04 2.12 1.72 1ss2A22 VAL 158 HG13 -0.06 -0.01 0.07 -0.04 0.97 0.93 1ss2A22 VAL 158 HG23 -0.41 -0.00 0.07 -0.04 0.95 0.56 1ss2A22 ASN 159 H 0.05 0.30 -0.69 -0.55 8.53 7.65 1ss2A22 ASN 159 HA 0.11 0.01 0.14 -0.75 4.76 4.27 1ss2A22 ASN 159 HB2 -0.11 0.15 -0.23 -0.04 2.88 2.65 1ss2A22 ASN 159 HB3 -0.08 -0.05 0.09 -0.04 2.79 2.71 1ss2A22 ASN 159 HD21 -0.31 -0.04 -0.03 -0.04 7.03 6.62 1ss2A22 ASN 159 HD22 -0.31 -0.05 0.03 -0.04 7.74 7.37