============================================================================= 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 18.439 -0.629 -11.657 -99.200 -91.000 TYR 12 0.840 3.258 -2.716 -4.180 -99.200 -91.000 PHE 21 1.000 -2.074 7.306 5.090 -99.200 -91.000 PHE 37 1.000 -0.541 -0.847 0.377 -99.200 -91.000 PHE 43 1.000 -15.918 0.773 -2.429 -99.200 -91.000 HIS 44 0.900 -14.580 -4.341 4.132 -99.200 -91.000 TRP 58 1.040 6.745 -1.790 -2.801 -99.200 -91.000 TRP6 58 1.020 5.880 -0.083 -1.425 -99.200 -91.000 HIS 64 0.900 -8.784 -8.248 -1.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss2A3 GLU 92 HA -0.01 -0.06 0.21 -0.75 4.29 3.68 1ss2A3 GLU 92 HB2 0.00 -0.03 -0.02 -0.04 2.09 2.01 1ss2A3 GLU 92 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 1ss2A3 GLU 92 HG2 0.01 0.02 0.10 -0.04 2.34 2.44 1ss2A3 GLU 92 HG3 0.02 0.08 0.07 -0.04 2.34 2.47 1ss2A3 ALA 93 H 0.01 0.35 0.09 -0.55 8.40 8.31 1ss2A3 ALA 93 HA 0.01 -0.05 0.42 -0.75 4.34 3.96 1ss2A3 ALA 93 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1ss2A3 GLU 94 H 0.02 0.05 0.06 -0.55 8.60 8.19 1ss2A3 GLU 94 HA 0.06 -0.10 0.40 -0.75 4.29 3.90 1ss2A3 GLU 94 HB2 0.04 -0.05 -0.06 -0.04 2.09 1.98 1ss2A3 GLU 94 HB3 0.06 0.30 0.06 -0.04 1.99 2.37 1ss2A3 GLU 94 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.32 1ss2A3 GLU 94 HG3 0.11 0.06 -0.19 -0.04 2.34 2.28 1ss2A3 PHE 95 H 0.14 0.02 0.09 -0.55 8.34 8.04 1ss2A3 PHE 95 HA 0.00 -0.08 0.42 -0.75 4.62 4.21 1ss2A3 PHE 95 HB2 0.00 -0.06 -0.05 -0.04 3.15 3.00 1ss2A3 PHE 95 HB3 0.00 0.29 0.05 -0.04 3.06 3.36 1ss2A3 PHE 95 HD2 0.00 -0.02 0.01 -0.04 7.28 7.23 1ss2A3 PHE 95 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 1ss2A3 PHE 95 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.23 1ss2A3 VAL 96 H -0.13 0.05 0.12 -0.55 8.24 7.72 1ss2A3 VAL 96 HA -0.21 0.18 0.58 -0.75 4.13 3.92 1ss2A3 VAL 96 HB -0.14 0.02 0.03 -0.04 2.12 1.99 1ss2A3 VAL 96 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.87 1ss2A3 VAL 96 HG23 -0.11 -0.01 0.12 -0.04 0.95 0.90 1ss2A3 ARG 97 H -0.25 0.23 0.13 -0.55 8.46 8.01 1ss2A3 ARG 97 HA -0.41 0.13 0.64 -0.75 4.34 3.94 1ss2A3 ARG 97 HB2 -0.14 0.09 0.27 -0.04 1.90 2.08 1ss2A3 ARG 97 HB3 -0.12 -0.03 0.30 -0.04 1.80 1.91 1ss2A3 ARG 97 HG2 -0.17 -0.05 -0.02 -0.04 1.67 1.40 1ss2A3 ARG 97 HG3 -0.20 0.09 0.04 -0.04 1.67 1.56 1ss2A3 ARG 97 HD2 -0.05 0.02 0.08 -0.04 3.22 3.23 1ss2A3 ARG 97 HD3 -0.02 -0.06 0.03 -0.04 3.22 3.12 1ss2A3 ILE 98 H -0.21 0.22 -0.75 -0.55 8.25 6.96 1ss2A3 ILE 98 HA -0.12 -0.01 0.32 -0.75 4.18 3.62 1ss2A3 ILE 98 HB -0.05 0.01 -0.04 -0.04 1.89 1.76 1ss2A3 ILE 98 HG12 -0.01 0.02 -0.27 -0.04 1.49 1.20 1ss2A3 ILE 98 HG13 -0.02 -0.03 -0.07 -0.04 1.21 1.06 1ss2A3 ILE 98 HG23 -0.09 -0.04 -0.08 -0.04 0.93 0.68 1ss2A3 ILE 98 HD13 -0.10 -0.02 0.01 -0.04 0.88 0.73 1ss2A3 CYS 99 H -0.17 0.08 0.09 -0.55 8.50 7.95 1ss2A3 CYS 99 HA -0.06 -0.07 0.39 -0.75 4.58 4.08 1ss2A3 CYS 99 HB2 -0.53 0.02 0.01 -0.04 2.97 2.43 1ss2A3 CYS 99 HB3 -1.06 0.00 -0.08 -0.04 2.97 1.79 1ss2A3 SER 100 H 0.30 0.03 0.17 -0.55 8.46 8.41 1ss2A3 SER 100 HA 0.18 0.09 0.39 -0.75 4.49 4.40 1ss2A3 SER 100 HB2 0.26 -0.02 0.16 -0.04 3.95 4.31 1ss2A3 SER 100 HB3 0.19 -0.04 0.09 -0.04 3.93 4.13 1ss2A3 LYS 101 H 0.15 0.19 0.16 -0.55 8.42 8.37 1ss2A3 LYS 101 HA 0.23 0.16 0.52 -0.75 4.32 4.47 1ss2A3 LYS 101 HB2 0.10 0.07 0.09 -0.04 1.87 2.09 1ss2A3 LYS 101 HB3 0.08 0.01 0.06 -0.04 1.79 1.90 1ss2A3 LYS 101 HG2 0.06 -0.02 0.14 -0.04 1.46 1.59 1ss2A3 LYS 101 HG3 0.09 0.02 0.07 -0.04 1.46 1.60 1ss2A3 LYS 101 HD2 0.03 0.01 0.00 -0.04 1.69 1.70 1ss2A3 LYS 101 HD3 0.05 0.01 0.00 -0.04 1.68 1.70 1ss2A3 LYS 101 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1ss2A3 LYS 101 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1ss2A3 SER 102 H 0.15 -0.01 -0.68 -0.55 8.46 7.38 1ss2A3 SER 102 HA 0.03 0.12 0.42 -0.75 4.49 4.31 1ss2A3 SER 102 HB2 0.07 -0.02 0.05 -0.04 3.95 4.00 1ss2A3 SER 102 HB3 0.13 -0.04 0.01 -0.04 3.93 4.00 1ss2A3 TYR 103 H 0.19 0.12 -0.20 -0.55 8.29 7.85 1ss2A3 TYR 103 HA -0.19 0.11 0.29 -0.75 4.56 4.01 1ss2A3 TYR 103 HB2 -1.30 0.01 -0.04 -0.04 3.06 1.70 1ss2A3 TYR 103 HB3 -0.63 0.04 -0.12 -0.04 2.98 2.23 1ss2A3 TYR 103 HD2 -0.27 -0.04 -0.03 -0.04 7.15 6.77 1ss2A3 TYR 103 HE2 -0.14 0.18 0.04 -0.04 6.85 6.89 1ss2A3 LEU 104 H -0.01 0.03 -0.46 -0.55 8.37 7.38 1ss2A3 LEU 104 HA -0.07 -0.00 0.20 -0.75 4.35 3.72 1ss2A3 LEU 104 HB2 0.03 0.18 0.04 -0.04 1.64 1.86 1ss2A3 LEU 104 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.54 1ss2A3 LEU 104 HG 0.10 0.01 -0.08 -0.04 1.64 1.64 1ss2A3 LEU 104 HD13 0.24 -0.02 -0.05 -0.04 0.93 1.05 1ss2A3 LEU 104 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1ss2A3 THR 105 H -0.02 0.21 -0.42 -0.55 8.28 7.51 1ss2A3 THR 105 HA -0.03 0.06 0.75 -0.75 4.39 4.41 1ss2A3 THR 105 HB -0.01 -0.05 0.03 -0.04 4.32 4.24 1ss2A3 THR 105 HG23 -0.01 0.00 0.10 -0.04 1.22 1.27 1ss2A3 LEU 106 H -0.03 0.23 0.17 -0.55 8.37 8.20 1ss2A3 LEU 106 HA -0.04 0.08 0.71 -0.75 4.35 4.34 1ss2A3 LEU 106 HB2 -0.00 0.17 -0.35 -0.04 1.64 1.41 1ss2A3 LEU 106 HB3 -0.00 0.02 -0.25 -0.04 1.64 1.36 1ss2A3 LEU 106 HG -0.01 0.10 -0.43 -0.04 1.64 1.26 1ss2A3 LEU 106 HD13 -0.03 -0.05 -0.00 -0.04 0.93 0.81 1ss2A3 LEU 106 HD23 0.10 -0.03 -0.27 -0.04 0.89 0.66 1ss2A3 GLU 107 H -0.04 0.14 0.07 -0.55 8.60 8.23 1ss2A3 GLU 107 HA -0.04 0.03 0.54 -0.75 4.29 4.06 1ss2A3 GLU 107 HB2 -0.04 0.01 0.09 -0.04 2.09 2.11 1ss2A3 GLU 107 HB3 -0.05 0.02 0.10 -0.04 1.99 2.02 1ss2A3 GLU 107 HG2 -0.08 0.04 -0.20 -0.04 2.34 2.06 1ss2A3 GLU 107 HG3 -0.05 -0.03 0.05 -0.04 2.34 2.27 1ss2A3 ASN 108 H -0.07 0.12 0.22 -0.55 8.53 8.25 1ss2A3 ASN 108 HA -0.12 0.00 0.37 -0.75 4.76 4.25 1ss2A3 ASN 108 HB2 -0.21 0.20 -0.03 -0.04 2.88 2.81 1ss2A3 ASN 108 HB3 -0.40 -0.00 0.21 -0.04 2.79 2.55 1ss2A3 ASN 108 HD21 -0.15 -0.01 -0.04 -0.04 7.03 6.79 1ss2A3 ASN 108 HD22 -0.33 0.02 -0.04 -0.04 7.74 7.34 1ss2A3 GLY 109 H -0.04 0.27 -0.09 -0.55 8.43 8.03 1ss2A3 GLY 109 HA2 0.00 -0.10 0.52 -0.51 4.01 3.92 1ss2A3 GLY 109 HA3 0.00 0.08 0.23 -0.51 4.01 3.82 1ss2A3 LYS 110 H 0.07 0.66 0.33 -0.55 8.42 8.93 1ss2A3 LYS 110 HA -0.00 0.19 1.01 -0.75 4.32 4.76 1ss2A3 LYS 110 HB2 -0.02 0.03 0.06 -0.04 1.87 1.90 1ss2A3 LYS 110 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.69 1ss2A3 LYS 110 HG2 0.13 0.03 0.05 -0.04 1.46 1.63 1ss2A3 LYS 110 HG3 0.33 -0.00 -0.07 -0.04 1.46 1.67 1ss2A3 LYS 110 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 1ss2A3 LYS 110 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.63 1ss2A3 LYS 110 HE2 0.17 0.01 -0.08 -0.04 2.99 3.05 1ss2A3 LYS 110 HE3 0.52 0.00 -0.07 -0.04 2.99 3.41 1ss2A3 VAL 111 H -0.04 0.25 0.21 -0.55 8.24 8.12 1ss2A3 VAL 111 HA -0.03 0.08 0.97 -0.75 4.13 4.40 1ss2A3 VAL 111 HB -0.15 0.09 0.07 -0.04 2.12 2.09 1ss2A3 VAL 111 HG13 -0.56 -0.03 -0.25 -0.04 0.97 0.08 1ss2A3 VAL 111 HG23 -0.29 0.04 -0.29 -0.04 0.95 0.36 1ss2A3 PHE 112 H 0.17 0.36 0.15 -0.55 8.34 8.46 1ss2A3 PHE 112 HA -0.03 0.13 0.87 -0.75 4.62 4.84 1ss2A3 PHE 112 HB2 -0.01 0.23 0.33 -0.04 3.15 3.66 1ss2A3 PHE 112 HB3 0.00 -0.09 0.10 -0.04 3.06 3.02 1ss2A3 PHE 112 HD2 -0.01 -0.05 -0.12 -0.04 7.28 7.05 1ss2A3 PHE 112 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.26 1ss2A3 PHE 112 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 1ss2A3 LEU 113 H 0.03 0.14 0.08 -0.55 8.37 8.07 1ss2A3 LEU 113 HA 0.11 0.27 0.91 -0.75 4.35 4.88 1ss2A3 LEU 113 HB2 0.07 0.04 0.09 -0.04 1.64 1.81 1ss2A3 LEU 113 HB3 0.12 -0.01 -0.20 -0.04 1.64 1.51 1ss2A3 LEU 113 HG 0.01 0.01 0.07 -0.04 1.64 1.68 1ss2A3 LEU 113 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1ss2A3 LEU 113 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.71 1ss2A3 THR 114 H 0.10 0.04 0.07 -0.55 8.28 7.94 1ss2A3 THR 114 HA 0.03 -0.06 0.44 -0.75 4.39 4.05 1ss2A3 THR 114 HB 0.04 -0.02 0.08 -0.04 4.32 4.38 1ss2A3 THR 114 HG23 0.11 -0.01 0.06 -0.04 1.22 1.34 1ss2A3 GLY 115 H 0.01 0.01 0.18 -0.55 8.43 8.08 1ss2A3 GLY 115 HA2 -0.01 -0.05 0.45 -0.51 4.01 3.90 1ss2A3 GLY 115 HA3 -0.01 0.14 0.64 -0.51 4.01 4.27 1ss2A3 GLY 116 H -0.02 0.21 0.17 -0.55 8.43 8.24 1ss2A3 GLY 116 HA2 -0.04 0.02 0.42 -0.51 4.01 3.90 1ss2A3 GLY 116 HA3 -0.02 0.06 0.36 -0.51 4.01 3.90 1ss2A3 ASP 117 H -0.03 0.29 0.13 -0.55 8.40 8.24 1ss2A3 ASP 117 HA -0.02 0.12 0.69 -0.75 4.63 4.67 1ss2A3 ASP 117 HB2 -0.03 0.04 0.13 -0.04 2.71 2.81 1ss2A3 ASP 117 HB3 -0.02 0.00 0.16 -0.04 2.70 2.80 1ss2A3 LEU 118 H -0.02 0.12 0.02 -0.55 8.37 7.94 1ss2A3 LEU 118 HA -0.03 -0.24 0.46 -0.75 4.35 3.79 1ss2A3 LEU 118 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 1ss2A3 LEU 118 HB3 -0.02 0.00 0.11 -0.04 1.64 1.70 1ss2A3 LEU 118 HG -0.01 0.07 -0.12 -0.04 1.64 1.53 1ss2A3 LEU 118 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 1ss2A3 LEU 118 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 1ss2A3 PRO 119 HA -0.02 -0.01 0.33 -0.51 4.44 4.22 1ss2A3 PRO 119 HB2 -0.03 -0.00 0.22 -0.04 2.28 2.43 1ss2A3 PRO 119 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 1ss2A3 PRO 119 HG2 -0.02 0.03 0.10 -0.04 2.03 2.09 1ss2A3 PRO 119 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 1ss2A3 PRO 119 HD2 -0.02 0.13 0.16 -0.04 3.68 3.90 1ss2A3 PRO 119 HD3 -0.01 0.09 0.29 -0.04 3.65 3.98 1ss2A3 ALA 120 H -0.03 0.11 -0.35 -0.55 8.40 7.58 1ss2A3 ALA 120 HA -0.06 0.02 0.45 -0.75 4.34 4.00 1ss2A3 ALA 120 HB3 -0.05 0.02 -0.14 -0.04 1.41 1.20 1ss2A3 LEU 121 H -0.09 0.20 -0.05 -0.55 8.37 7.89 1ss2A3 LEU 121 HA -0.07 0.12 0.83 -0.75 4.35 4.48 1ss2A3 LEU 121 HB2 -0.12 0.12 0.11 -0.04 1.64 1.71 1ss2A3 LEU 121 HB3 -0.07 -0.01 -0.03 -0.04 1.64 1.48 1ss2A3 LEU 121 HG -0.19 0.01 -0.01 -0.04 1.64 1.40 1ss2A3 LEU 121 HD13 -0.20 0.01 -0.02 -0.04 0.93 0.68 1ss2A3 LEU 121 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.70 1ss2A3 ASP 122 H -0.07 0.14 -0.44 -0.55 8.40 7.49 1ss2A3 ASP 122 HA -0.10 0.04 0.32 -0.75 4.63 4.14 1ss2A3 ASP 122 HB2 -0.06 0.00 -0.02 -0.04 2.71 2.59 1ss2A3 ASP 122 HB3 -0.05 0.03 -0.02 -0.04 2.70 2.62 1ss2A3 GLY 123 H -0.09 0.16 0.16 -0.55 8.43 8.11 1ss2A3 GLY 123 HA2 -0.06 0.06 0.33 -0.51 4.01 3.82 1ss2A3 GLY 123 HA3 -0.05 0.01 0.37 -0.51 4.01 3.83 1ss2A3 ALA 124 H -0.13 0.19 -0.19 -0.55 8.40 7.73 1ss2A3 ALA 124 HA -0.05 0.10 0.49 -0.75 4.34 4.11 1ss2A3 ALA 124 HB3 -0.14 0.11 -0.02 -0.04 1.41 1.33 1ss2A3 ARG 125 H -0.01 0.49 0.26 -0.55 8.46 8.65 1ss2A3 ARG 125 HA 0.02 0.10 0.97 -0.75 4.34 4.68 1ss2A3 ARG 125 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 1ss2A3 ARG 125 HB3 0.05 -0.02 0.00 -0.04 1.80 1.78 1ss2A3 ARG 125 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.56 1ss2A3 ARG 125 HG3 -0.00 0.13 -0.11 -0.04 1.67 1.64 1ss2A3 ARG 125 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1ss2A3 ARG 125 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1ss2A3 VAL 126 H 0.13 0.36 0.34 -0.55 8.24 8.52 1ss2A3 VAL 126 HA 0.15 0.16 0.96 -0.75 4.13 4.64 1ss2A3 VAL 126 HB 0.44 0.16 0.11 -0.04 2.12 2.78 1ss2A3 VAL 126 HG13 0.13 -0.02 -0.20 -0.04 0.97 0.84 1ss2A3 VAL 126 HG23 0.32 0.02 -0.14 -0.04 0.95 1.10 1ss2A3 GLU 127 H 0.14 0.30 0.17 -0.55 8.60 8.67 1ss2A3 GLU 127 HA 0.22 0.27 1.06 -0.75 4.29 5.08 1ss2A3 GLU 127 HB2 -0.05 0.11 0.07 -0.04 2.09 2.18 1ss2A3 GLU 127 HB3 0.04 -0.00 -0.03 -0.04 1.99 1.96 1ss2A3 GLU 127 HG2 0.08 -0.09 0.02 -0.04 2.34 2.32 1ss2A3 GLU 127 HG3 -0.28 -0.01 0.13 -0.04 2.34 2.14 1ss2A3 PHE 128 H 0.56 0.37 0.12 -0.55 8.34 8.83 1ss2A3 PHE 128 HA 0.10 0.04 0.64 -0.75 4.62 4.64 1ss2A3 PHE 128 HB2 0.01 -0.05 0.03 -0.04 3.15 3.10 1ss2A3 PHE 128 HB3 0.01 -0.01 -0.09 -0.04 3.06 2.93 1ss2A3 PHE 128 HD2 0.03 0.01 -0.20 -0.04 7.28 7.08 1ss2A3 PHE 128 HE2 0.03 -0.01 -0.17 -0.04 7.38 7.18 1ss2A3 PHE 128 HZ 0.16 -0.07 -0.13 -0.04 7.32 7.23 1ss2A3 ARG 129 H 0.16 0.46 0.24 -0.55 8.46 8.76 1ss2A3 ARG 129 HA 0.05 0.05 0.78 -0.75 4.34 4.46 1ss2A3 ARG 129 HB2 0.18 0.05 0.12 -0.04 1.90 2.20 1ss2A3 ARG 129 HB3 0.04 0.01 0.01 -0.04 1.80 1.82 1ss2A3 ARG 129 HG2 -0.30 0.04 -0.63 -0.04 1.67 0.74 1ss2A3 ARG 129 HG3 -0.54 -0.06 -0.09 -0.04 1.67 0.93 1ss2A3 ARG 129 HD2 -0.09 -0.06 0.04 -0.04 3.22 3.08 1ss2A3 ARG 129 HD3 -0.06 0.22 0.22 -0.04 3.22 3.56 1ss2A3 CYS 130 H 0.06 0.09 0.13 -0.55 8.50 8.23 1ss2A3 CYS 130 HA 0.04 0.05 0.84 -0.75 4.58 4.75 1ss2A3 CYS 130 HB2 0.03 -0.13 -0.05 -0.04 2.97 2.78 1ss2A3 CYS 130 HB3 0.07 0.16 -0.03 -0.04 2.97 3.13 1ss2A3 ASP 131 H -0.01 0.33 0.17 -0.55 8.40 8.34 1ss2A3 ASP 131 HA 0.04 0.01 0.34 -0.75 4.63 4.26 1ss2A3 ASP 131 HB2 -0.11 0.05 0.05 -0.04 2.71 2.66 1ss2A3 ASP 131 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73 1ss2A3 PRO 132 HA 0.09 0.06 0.37 -0.51 4.44 4.46 1ss2A3 PRO 132 HB2 0.08 0.02 -0.03 -0.04 2.28 2.31 1ss2A3 PRO 132 HB3 0.06 0.02 0.14 -0.04 2.02 2.20 1ss2A3 PRO 132 HG2 0.06 0.01 0.06 -0.04 2.03 2.13 1ss2A3 PRO 132 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1ss2A3 PRO 132 HD2 0.04 0.04 0.22 -0.04 3.68 3.95 1ss2A3 PRO 132 HD3 0.06 0.15 0.17 -0.04 3.65 4.00 1ss2A3 ASP 133 H 0.08 0.13 0.11 -0.55 8.40 8.17 1ss2A3 ASP 133 HA 0.01 -0.03 0.39 -0.75 4.63 4.25 1ss2A3 ASP 133 HB2 0.09 -0.06 -0.14 -0.04 2.71 2.55 1ss2A3 ASP 133 HB3 0.33 0.34 0.28 -0.04 2.70 3.60 1ss2A3 PHE 134 H 0.42 0.57 -0.95 -0.55 8.34 7.82 1ss2A3 PHE 134 HA 0.10 0.14 0.94 -0.75 4.62 5.05 1ss2A3 PHE 134 HB2 0.01 0.17 0.01 -0.04 3.15 3.31 1ss2A3 PHE 134 HB3 -0.01 -0.11 -0.16 -0.04 3.06 2.74 1ss2A3 PHE 134 HD2 0.01 0.18 -0.16 -0.04 7.28 7.26 1ss2A3 PHE 134 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.27 1ss2A3 PHE 134 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 1ss2A3 HIS 135 H 0.30 0.54 0.25 -0.55 8.41 8.96 1ss2A3 HIS 135 HA 0.03 0.15 0.90 -0.75 4.63 4.96 1ss2A3 HIS 135 HB2 -0.01 0.05 0.01 -0.04 3.26 3.27 1ss2A3 HIS 135 HB3 -0.00 -0.04 -0.03 -0.04 3.20 3.09 1ss2A3 HIS 135 HD2 -0.03 0.03 -0.13 -0.04 6.97 6.80 1ss2A3 HIS 135 HE1 -0.05 0.18 -0.68 -0.04 7.75 7.16 1ss2A3 LEU 136 H 0.03 0.13 0.17 -0.55 8.37 8.16 1ss2A3 LEU 136 HA -0.16 0.15 0.54 -0.75 4.35 4.13 1ss2A3 LEU 136 HB2 0.00 -0.05 0.05 -0.04 1.64 1.61 1ss2A3 LEU 136 HB3 -0.01 0.03 0.11 -0.04 1.64 1.73 1ss2A3 LEU 136 HG -0.11 -0.16 -0.19 -0.04 1.64 1.14 1ss2A3 LEU 136 HD13 -0.10 -0.02 -0.20 -0.04 0.93 0.58 1ss2A3 LEU 136 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 1ss2A3 VAL 137 H -0.37 0.41 0.18 -0.55 8.24 7.91 1ss2A3 VAL 137 HA -0.10 0.19 0.86 -0.75 4.13 4.32 1ss2A3 VAL 137 HB -0.38 -0.00 0.16 -0.04 2.12 1.86 1ss2A3 VAL 137 HG13 -0.02 -0.01 0.04 -0.04 0.97 0.94 1ss2A3 VAL 137 HG23 -0.29 0.02 -0.29 -0.04 0.95 0.35 1ss2A3 GLY 138 H -0.11 0.16 -0.11 -0.55 8.43 7.83 1ss2A3 GLY 138 HA2 -0.00 0.18 0.47 -0.51 4.01 4.14 1ss2A3 GLY 138 HA3 -0.03 -0.04 0.42 -0.51 4.01 3.85 1ss2A3 SER 139 H -0.09 0.22 0.07 -0.55 8.46 8.11 1ss2A3 SER 139 HA -0.05 0.11 0.52 -0.75 4.49 4.32 1ss2A3 SER 139 HB2 -0.07 0.08 0.09 -0.04 3.95 4.01 1ss2A3 SER 139 HB3 -0.05 0.00 0.07 -0.04 3.93 3.91 1ss2A3 SER 140 H -0.06 0.71 -0.02 -0.55 8.46 8.54 1ss2A3 SER 140 HA -0.06 0.01 0.30 -0.75 4.49 3.98 1ss2A3 SER 140 HB2 0.04 0.07 0.18 -0.04 3.95 4.20 1ss2A3 SER 140 HB3 -0.02 -0.06 0.04 -0.04 3.93 3.84 1ss2A3 ARG 141 H 0.00 0.03 -1.13 -0.55 8.46 6.81 1ss2A3 ARG 141 HA 0.23 0.25 0.94 -0.75 4.34 5.01 1ss2A3 ARG 141 HB2 0.10 0.01 0.01 -0.04 1.90 1.98 1ss2A3 ARG 141 HB3 0.08 0.03 -0.10 -0.04 1.80 1.77 1ss2A3 ARG 141 HG2 0.04 -0.08 -0.03 -0.04 1.67 1.56 1ss2A3 ARG 141 HG3 0.06 -0.00 -0.02 -0.04 1.67 1.67 1ss2A3 ARG 141 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 1ss2A3 ARG 141 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 1ss2A3 SER 142 H 0.32 0.59 0.27 -0.55 8.46 9.10 1ss2A3 SER 142 HA 0.24 0.01 0.74 -0.75 4.49 4.73 1ss2A3 SER 142 HB2 0.86 -0.01 -0.05 -0.04 3.95 4.71 1ss2A3 SER 142 HB3 0.75 -0.12 0.02 -0.04 3.93 4.53 1ss2A3 VAL 143 H 0.13 0.06 0.23 -0.55 8.24 8.11 1ss2A3 VAL 143 HA -0.03 0.31 1.12 -0.75 4.13 4.77 1ss2A3 VAL 143 HB 0.02 -0.03 -0.04 -0.04 2.12 2.03 1ss2A3 VAL 143 HG13 -0.00 -0.03 0.04 -0.04 0.97 0.93 1ss2A3 VAL 143 HG23 -0.06 0.15 -0.06 -0.04 0.95 0.94 1ss2A3 CYS 144 H -0.32 0.48 0.20 -0.55 8.50 8.31 1ss2A3 CYS 144 HA -0.63 0.06 0.56 -0.75 4.58 3.81 1ss2A3 CYS 144 HB2 -1.01 -0.02 0.03 -0.04 2.97 1.93 1ss2A3 CYS 144 HB3 -0.40 0.09 0.14 -0.04 2.97 2.76 1ss2A3 SER 145 H -0.28 0.16 0.02 -0.55 8.46 7.81 1ss2A3 SER 145 HA -0.13 0.05 0.64 -0.75 4.49 4.30 1ss2A3 SER 145 HB2 -0.07 -0.08 0.21 -0.04 3.95 3.97 1ss2A3 SER 145 HB3 -0.10 0.13 -0.18 -0.04 3.93 3.75 1ss2A3 GLN 146 H -0.07 0.16 0.15 -0.55 8.47 8.16 1ss2A3 GLN 146 HA -0.07 0.05 0.42 -0.75 4.36 4.00 1ss2A3 GLN 146 HB2 -0.04 0.02 0.14 -0.04 2.15 2.22 1ss2A3 GLN 146 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 1ss2A3 GLN 146 HG2 -0.03 0.03 0.06 -0.04 2.40 2.43 1ss2A3 GLN 146 HG3 -0.04 0.02 0.08 -0.04 2.39 2.40 1ss2A3 GLN 146 HE21 -0.05 0.03 0.02 -0.04 6.97 6.93 1ss2A3 GLN 146 HE22 -0.05 0.02 0.06 -0.04 7.69 7.69 1ss2A3 GLY 147 H -0.08 0.11 -0.17 -0.55 8.43 7.74 1ss2A3 GLY 147 HA2 -0.09 0.15 0.34 -0.51 4.01 3.90 1ss2A3 GLY 147 HA3 -0.04 0.06 0.33 -0.51 4.01 3.85 1ss2A3 GLN 148 H -0.03 0.09 0.04 -0.55 8.47 8.02 1ss2A3 GLN 148 HA 0.15 -0.11 0.41 -0.75 4.36 4.06 1ss2A3 GLN 148 HB2 0.07 -0.05 -0.11 -0.04 2.15 2.02 1ss2A3 GLN 148 HB3 0.04 0.30 0.11 -0.04 2.02 2.43 1ss2A3 GLN 148 HG2 0.09 -0.00 -0.02 -0.04 2.40 2.43 1ss2A3 GLN 148 HG3 0.13 0.31 -0.11 -0.04 2.39 2.67 1ss2A3 GLN 148 HE21 0.16 -0.03 0.05 -0.04 6.97 7.11 1ss2A3 GLN 148 HE22 0.11 0.02 0.02 -0.04 7.69 7.81 1ss2A3 TRP 149 H 0.37 0.05 0.09 -0.55 7.97 7.94 1ss2A3 TRP 149 HA -0.10 0.16 0.54 -0.75 4.62 4.47 1ss2A3 TRP 149 HB2 -0.32 0.02 -0.05 -0.04 3.23 2.83 1ss2A3 TRP 149 HB3 -0.16 0.01 -0.06 -0.04 3.23 2.98 1ss2A3 TRP 149 HD1 -0.33 -0.14 0.06 -0.04 7.22 6.77 1ss2A3 TRP 149 HE1 -0.21 0.13 -0.20 -0.04 10.20 9.87 1ss2A3 TRP 149 HE3 -0.00 -0.04 -0.21 -0.04 7.59 7.29 1ss2A3 TRP 149 HZ2 -0.08 0.07 -0.15 -0.04 7.44 7.24 1ss2A3 TRP 149 HZ3 0.01 0.09 -0.17 -0.04 7.13 7.01 1ss2A3 TRP 149 HH2 -0.05 0.04 -0.16 -0.04 7.19 6.98 1ss2A3 SER 150 H 0.11 0.22 0.20 -0.55 8.46 8.45 1ss2A3 SER 150 HA 0.07 0.08 0.39 -0.75 4.49 4.28 1ss2A3 SER 150 HB2 0.05 0.10 0.23 -0.04 3.95 4.28 1ss2A3 SER 150 HB3 0.12 -0.19 0.27 -0.04 3.93 4.09 1ss2A3 THR 151 H 0.22 0.00 0.00 -0.55 8.28 7.96 1ss2A3 THR 151 HA 0.10 0.25 0.98 -0.75 4.39 4.97 1ss2A3 THR 151 HB 0.04 0.03 0.05 -0.04 4.32 4.40 1ss2A3 THR 151 HG23 0.06 0.02 -0.14 -0.04 1.22 1.11 1ss2A3 PRO 152 HA 0.27 -0.06 0.38 -0.51 4.44 4.52 1ss2A3 PRO 152 HB2 -0.02 0.10 -0.01 -0.04 2.28 2.31 1ss2A3 PRO 152 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 1ss2A3 PRO 152 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1ss2A3 PRO 152 HG3 0.09 0.04 0.06 -0.04 2.03 2.18 1ss2A3 PRO 152 HD2 0.04 0.07 0.19 -0.04 3.68 3.94 1ss2A3 PRO 152 HD3 0.09 0.25 0.23 -0.04 3.65 4.17 1ss2A3 LYS 153 H -0.56 -0.01 0.13 -0.55 8.42 7.43 1ss2A3 LYS 153 HA -0.49 0.07 0.30 -0.75 4.32 3.45 1ss2A3 LYS 153 HB2 -0.85 -0.07 0.09 -0.04 1.87 0.99 1ss2A3 LYS 153 HB3 -0.41 -0.03 0.07 -0.04 1.79 1.37 1ss2A3 LYS 153 HG2 -0.16 0.17 -0.32 -0.04 1.46 1.11 1ss2A3 LYS 153 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.33 1ss2A3 LYS 153 HD2 -0.19 -0.05 -0.06 -0.04 1.69 1.34 1ss2A3 LYS 153 HD3 -0.06 -0.04 -0.11 -0.04 1.68 1.43 1ss2A3 LYS 153 HE2 -0.37 -0.17 -0.06 -0.04 2.99 2.35 1ss2A3 LYS 153 HE3 -0.12 0.14 0.00 -0.04 2.99 2.98 1ss2A3 PRO 154 HA -0.02 0.11 0.41 -0.51 4.44 4.43 1ss2A3 PRO 154 HB2 -0.14 -0.19 0.07 -0.04 2.28 1.98 1ss2A3 PRO 154 HB3 -0.16 -0.37 0.05 -0.04 2.02 1.50 1ss2A3 PRO 154 HG2 -0.22 0.04 -0.23 -0.04 2.03 1.58 1ss2A3 PRO 154 HG3 -0.43 0.04 -0.43 -0.04 2.03 1.16 1ss2A3 PRO 154 HD2 -0.72 0.07 0.01 -0.04 3.68 3.00 1ss2A3 PRO 154 HD3 -0.90 0.33 0.03 -0.04 3.65 3.07 1ss2A3 HIS 155 H -0.12 0.11 0.04 -0.55 8.41 7.89 1ss2A3 HIS 155 HA -0.07 0.15 0.55 -0.75 4.63 4.51 1ss2A3 HIS 155 HB2 -0.04 0.05 0.02 -0.04 3.26 3.24 1ss2A3 HIS 155 HB3 -0.06 0.13 -0.18 -0.04 3.20 3.04 1ss2A3 HIS 155 HD2 -0.08 -0.18 -0.14 -0.04 6.97 6.53 1ss2A3 HIS 155 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 1ss2A3 CYS 156 H 0.03 0.18 0.09 -0.55 8.50 8.24 1ss2A3 CYS 156 HA -0.10 0.12 0.65 -0.75 4.58 4.49 1ss2A3 CYS 156 HB2 0.01 -0.01 0.05 -0.04 2.97 2.99 1ss2A3 CYS 156 HB3 0.13 0.03 -0.11 -0.04 2.97 2.98 1ss2A3 GLN 157 H -0.16 0.43 0.14 -0.55 8.47 8.34 1ss2A3 GLN 157 HA 0.03 0.13 0.89 -0.75 4.36 4.65 1ss2A3 GLN 157 HB2 -0.50 0.09 0.04 -0.04 2.15 1.73 1ss2A3 GLN 157 HB3 -0.10 0.06 0.00 -0.04 2.02 1.94 1ss2A3 GLN 157 HG2 -0.15 -0.05 -0.54 -0.04 2.40 1.62 1ss2A3 GLN 157 HG3 -0.07 0.01 -0.08 -0.04 2.39 2.21 1ss2A3 GLN 157 HE21 0.11 -0.03 -0.00 -0.04 6.97 7.00 1ss2A3 GLN 157 HE22 0.38 -0.02 -0.09 -0.04 7.69 7.92 1ss2A3 VAL 158 H -0.02 0.13 0.15 -0.55 8.24 7.95 1ss2A3 VAL 158 HA -0.37 0.14 0.60 -0.75 4.13 3.75 1ss2A3 VAL 158 HB -0.30 0.02 0.09 -0.04 2.12 1.89 1ss2A3 VAL 158 HG13 -0.03 0.01 0.10 -0.04 0.97 1.01 1ss2A3 VAL 158 HG23 -0.21 -0.01 -0.05 -0.04 0.95 0.64 1ss2A3 ASN 159 H -0.09 0.40 0.25 -0.55 8.53 8.55 1ss2A3 ASN 159 HA -0.11 0.12 0.27 -0.75 4.76 4.28 1ss2A3 ASN 159 HB2 -0.19 -0.01 0.09 -0.04 2.88 2.73 1ss2A3 ASN 159 HB3 -0.18 0.03 0.10 -0.04 2.79 2.70 1ss2A3 ASN 159 HD21 -0.06 0.04 0.10 -0.04 7.03 7.07 1ss2A3 ASN 159 HD22 -0.08 -0.10 0.14 -0.04 7.74 7.66