============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 16 1.000 -5.560 -13.588 0.983 -99.200 -91.000 TYR 18 0.840 -7.426 -1.426 3.083 -99.200 -91.000 TRP 44 1.040 0.931 1.810 9.704 -99.200 -91.000 TRP6 44 1.020 -1.121 1.844 10.839 -99.200 -91.000 TRP 45 1.040 2.754 0.834 2.420 -99.200 -91.000 TRP6 45 1.020 2.571 -1.477 2.176 -99.200 -91.000 PHE 56 1.000 -3.212 0.020 0.945 -99.200 -91.000 PHE 60 1.000 -7.672 -7.191 5.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o2oA12 THR 92 H -0.03 0.15 -0.00 -0.55 8.28 7.85 2o2oA12 THR 92 HA -0.05 0.42 -0.11 -0.75 4.39 3.89 2o2oA12 THR 92 HB -0.00 0.10 0.03 -0.04 4.32 4.41 2o2oA12 THR 92 HG23 -0.01 -0.11 0.08 -0.04 1.22 1.14 2o2oA12 ASN 93 H -0.03 0.16 0.05 -0.55 8.53 8.16 2o2oA12 ASN 93 HA -0.03 0.01 0.34 -0.75 4.76 4.33 2o2oA12 ASN 93 HB2 -0.07 0.21 -0.06 -0.04 2.88 2.92 2o2oA12 ASN 93 HB3 -0.05 -0.05 0.19 -0.04 2.79 2.85 2o2oA12 ASN 93 HD21 -0.06 0.05 -0.08 -0.04 7.03 6.91 2o2oA12 ASN 93 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.63 2o2oA12 LYS 94 H -0.02 0.14 -0.08 -0.55 8.42 7.91 2o2oA12 LYS 94 HA -0.02 0.10 0.04 -0.75 4.32 3.68 2o2oA12 LYS 94 HB2 0.01 0.22 0.26 -0.04 1.87 2.31 2o2oA12 LYS 94 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 2o2oA12 LYS 94 HG2 -0.00 -0.18 0.04 -0.04 1.46 1.27 2o2oA12 LYS 94 HG3 0.00 -0.02 -0.14 -0.04 1.46 1.26 2o2oA12 LYS 94 HD2 0.02 0.50 0.18 -0.04 1.69 2.34 2o2oA12 LYS 94 HD3 0.01 -0.07 0.04 -0.04 1.68 1.62 2o2oA12 LYS 94 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2o2oA12 LYS 94 HE3 0.01 -0.08 0.00 -0.04 2.99 2.88 2o2oA12 ARG 95 H -0.02 -0.03 -0.40 -0.55 8.46 7.46 2o2oA12 ARG 95 HA -0.01 0.06 0.33 -0.75 4.34 3.97 2o2oA12 ARG 95 HB2 -0.02 -0.02 -0.06 -0.04 1.90 1.76 2o2oA12 ARG 95 HB3 -0.01 0.09 -0.04 -0.04 1.80 1.80 2o2oA12 ARG 95 HG2 -0.01 0.05 0.03 -0.04 1.67 1.71 2o2oA12 ARG 95 HG3 -0.01 -0.14 0.04 -0.04 1.67 1.52 2o2oA12 ARG 95 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2o2oA12 ARG 95 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2o2oA12 GLY 96 H -0.02 0.10 -0.49 -0.55 8.43 7.47 2o2oA12 GLY 96 HA2 -0.01 -0.24 -0.14 -0.51 4.01 3.11 2o2oA12 GLY 96 HA3 -0.01 0.24 0.78 -0.51 4.01 4.51 2o2oA12 GLU 97 H -0.03 0.02 0.25 -0.55 8.60 8.29 2o2oA12 GLU 97 HA -0.02 0.26 0.99 -0.75 4.29 4.77 2o2oA12 GLU 97 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.05 2o2oA12 GLU 97 HB3 -0.05 -0.06 0.14 -0.04 1.99 1.98 2o2oA12 GLU 97 HG2 -0.03 0.34 0.13 -0.04 2.34 2.74 2o2oA12 GLU 97 HG3 -0.03 -0.01 0.16 -0.04 2.34 2.43 2o2oA12 ARG 98 H -0.02 0.07 0.08 -0.55 8.46 8.04 2o2oA12 ARG 98 HA -0.00 0.07 0.23 -0.75 4.34 3.89 2o2oA12 ARG 98 HB2 -0.01 0.26 0.10 -0.04 1.90 2.21 2o2oA12 ARG 98 HB3 -0.00 -0.13 0.16 -0.04 1.80 1.79 2o2oA12 ARG 98 HG2 -0.01 -0.03 -0.63 -0.04 1.67 0.96 2o2oA12 ARG 98 HG3 -0.00 0.02 -0.13 -0.04 1.67 1.51 2o2oA12 ARG 98 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 2o2oA12 ARG 98 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.20 2o2oA12 ARG 99 H -0.00 0.06 0.11 -0.55 8.46 8.07 2o2oA12 ARG 99 HA 0.00 0.04 0.31 -0.75 4.34 3.94 2o2oA12 ARG 99 HB2 -0.00 0.00 0.18 -0.04 1.90 2.04 2o2oA12 ARG 99 HB3 -0.00 0.03 0.11 -0.04 1.80 1.90 2o2oA12 ARG 99 HG2 0.00 -0.03 0.12 -0.04 1.67 1.72 2o2oA12 ARG 99 HG3 0.00 0.01 0.07 -0.04 1.67 1.71 2o2oA12 ARG 99 HD2 0.00 0.01 0.03 -0.04 3.22 3.23 2o2oA12 ARG 99 HD3 0.01 0.03 0.09 -0.04 3.22 3.30 2o2oA12 ARG 100 H -0.01 0.03 0.03 -0.55 8.46 7.96 2o2oA12 ARG 100 HA -0.01 0.44 0.68 -0.75 4.34 4.70 2o2oA12 ARG 100 HB2 -0.01 0.02 -0.01 -0.04 1.90 1.87 2o2oA12 ARG 100 HB3 -0.01 -0.02 0.13 -0.04 1.80 1.86 2o2oA12 ARG 100 HG2 -0.01 -0.03 0.10 -0.04 1.67 1.69 2o2oA12 ARG 100 HG3 -0.02 -0.02 0.00 -0.04 1.67 1.60 2o2oA12 ARG 100 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2o2oA12 ARG 100 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 2o2oA12 ARG 101 H -0.04 0.07 -0.39 -0.55 8.46 7.54 2o2oA12 ARG 101 HA -0.06 0.27 0.93 -0.75 4.34 4.72 2o2oA12 ARG 101 HB2 -0.06 0.47 -0.37 -0.04 1.90 1.90 2o2oA12 ARG 101 HB3 -0.16 -0.25 -0.11 -0.04 1.80 1.23 2o2oA12 ARG 101 HG2 -0.06 0.09 0.05 -0.04 1.67 1.71 2o2oA12 ARG 101 HG3 -0.09 -0.39 0.11 -0.04 1.67 1.26 2o2oA12 ARG 101 HD2 -0.19 -0.13 -0.03 -0.04 3.22 2.83 2o2oA12 ARG 101 HD3 -0.13 -0.08 0.05 -0.04 3.22 3.02 2o2oA12 ARG 102 H -0.09 0.22 0.14 -0.55 8.46 8.18 2o2oA12 ARG 102 HA -0.07 0.16 0.60 -0.75 4.34 4.28 2o2oA12 ARG 102 HB2 -0.04 -0.00 0.05 -0.04 1.90 1.87 2o2oA12 ARG 102 HB3 -0.06 -0.04 0.18 -0.04 1.80 1.84 2o2oA12 ARG 102 HG2 -0.07 -0.08 -0.27 -0.04 1.67 1.21 2o2oA12 ARG 102 HG3 -0.05 0.24 -0.05 -0.04 1.67 1.77 2o2oA12 ARG 102 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2o2oA12 ARG 102 HD3 -0.04 -0.02 -0.09 -0.04 3.22 3.04 2o2oA12 CYS 103 H -0.09 0.37 0.15 -0.55 8.50 8.38 2o2oA12 CYS 103 HA -0.23 0.12 0.86 -0.75 4.58 4.58 2o2oA12 CYS 103 HB2 -0.24 0.13 -0.29 -0.04 2.97 2.53 2o2oA12 CYS 103 HB3 -0.71 -0.06 -0.11 -0.04 2.97 2.05 2o2oA12 GLN 104 H -0.12 0.20 0.16 -0.55 8.47 8.17 2o2oA12 GLN 104 HA -0.07 0.19 1.23 -0.75 4.36 4.96 2o2oA12 GLN 104 HB2 -0.06 -0.01 0.06 -0.04 2.15 2.10 2o2oA12 GLN 104 HB3 -0.07 -0.03 0.17 -0.04 2.02 2.04 2o2oA12 GLN 104 HG2 -0.08 -0.01 -0.29 -0.04 2.40 1.97 2o2oA12 GLN 104 HG3 -0.08 0.14 -0.17 -0.04 2.39 2.24 2o2oA12 GLN 104 HE21 -0.06 0.06 -0.11 -0.04 6.97 6.82 2o2oA12 GLN 104 HE22 -0.05 -0.03 -0.05 -0.04 7.69 7.52 2o2oA12 VAL 105 H -0.08 1.03 0.35 -0.55 8.24 8.99 2o2oA12 VAL 105 HA -0.13 -0.05 1.07 -0.75 4.13 4.27 2o2oA12 VAL 105 HB -0.28 -0.11 -0.19 -0.04 2.12 1.50 2o2oA12 VAL 105 HG13 -0.06 0.15 0.04 -0.04 0.97 1.06 2o2oA12 VAL 105 HG23 -0.10 0.14 -0.36 -0.04 0.95 0.58 2o2oA12 ALA 106 H -0.10 0.40 0.46 -0.55 8.40 8.61 2o2oA12 ALA 106 HA -0.35 0.18 0.78 -0.75 4.34 4.20 2o2oA12 ALA 106 HB3 -0.47 0.01 0.16 -0.04 1.41 1.06 2o2oA12 PHE 107 H -0.18 0.09 0.09 -0.55 8.34 7.78 2o2oA12 PHE 107 HA 0.03 0.25 -0.08 -0.75 4.62 4.06 2o2oA12 PHE 107 HB2 0.12 -0.12 0.24 -0.04 3.15 3.35 2o2oA12 PHE 107 HB3 0.03 0.05 0.07 -0.04 3.06 3.17 2o2oA12 PHE 107 HD2 0.09 0.02 0.09 -0.04 7.28 7.44 2o2oA12 PHE 107 HE2 0.03 0.01 0.05 -0.04 7.38 7.43 2o2oA12 PHE 107 HZ 0.02 0.00 0.04 -0.04 7.32 7.34 2o2oA12 SER 108 H 0.18 0.03 0.07 -0.55 8.46 8.20 2o2oA12 SER 108 HA -0.07 0.53 1.19 -0.75 4.49 5.39 2o2oA12 SER 108 HB2 -0.29 -0.12 0.02 -0.04 3.95 3.52 2o2oA12 SER 108 HB3 -0.09 0.16 0.02 -0.04 3.93 3.99 2o2oA12 TYR 109 H 0.00 0.81 0.15 -0.55 8.29 8.70 2o2oA12 TYR 109 HA -0.44 0.13 1.07 -0.75 4.56 4.56 2o2oA12 TYR 109 HB2 -0.02 0.01 0.04 -0.04 3.06 3.05 2o2oA12 TYR 109 HB3 0.00 -0.26 0.22 -0.04 2.98 2.91 2o2oA12 TYR 109 HD2 0.39 0.04 -0.03 -0.04 7.15 7.50 2o2oA12 TYR 109 HE2 0.30 -0.04 0.04 -0.04 6.85 7.11 2o2oA12 LEU 110 H -0.48 0.28 -0.03 -0.55 8.37 7.60 2o2oA12 LEU 110 HA -0.15 0.10 0.45 -0.75 4.35 4.00 2o2oA12 LEU 110 HB2 -0.13 0.01 0.11 -0.04 1.64 1.58 2o2oA12 LEU 110 HB3 -0.16 0.03 0.02 -0.04 1.64 1.48 2o2oA12 LEU 110 HG -0.47 0.15 0.05 -0.04 1.64 1.33 2o2oA12 LEU 110 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.72 2o2oA12 LEU 110 HD23 -0.11 0.00 0.01 -0.04 0.89 0.74 2o2oA12 PRO 111 HA -0.16 0.09 -0.15 -0.51 4.44 3.71 2o2oA12 PRO 111 HB2 -0.20 0.00 0.15 -0.04 2.28 2.19 2o2oA12 PRO 111 HB3 -0.33 0.02 0.11 -0.04 2.02 1.77 2o2oA12 PRO 111 HG2 -1.86 0.05 0.03 -0.04 2.03 0.22 2o2oA12 PRO 111 HG3 -1.94 -0.09 0.04 -0.04 2.03 -0.00 2o2oA12 PRO 111 HD2 -0.24 0.30 -0.19 -0.04 3.68 3.51 2o2oA12 PRO 111 HD3 -0.53 -0.03 -1.30 -0.04 3.65 1.75 2o2oA12 GLN 112 H -0.08 0.54 0.12 -0.55 8.47 8.51 2o2oA12 GLN 112 HA -0.00 -0.10 0.35 -0.75 4.36 3.86 2o2oA12 GLN 112 HB2 -0.02 0.10 0.08 -0.04 2.15 2.27 2o2oA12 GLN 112 HB3 0.00 0.00 -0.10 -0.04 2.02 1.88 2o2oA12 GLN 112 HG2 0.03 0.29 -0.13 -0.04 2.40 2.54 2o2oA12 GLN 112 HG3 0.01 -0.12 -0.47 -0.04 2.39 1.77 2o2oA12 GLN 112 HE21 0.01 -0.03 -0.12 -0.04 6.97 6.79 2o2oA12 GLN 112 HE22 0.02 0.05 -0.11 -0.04 7.69 7.61 2o2oA12 ASN 113 H 0.01 0.08 0.28 -0.55 8.53 8.36 2o2oA12 ASN 113 HA -0.00 0.28 0.78 -0.75 4.76 5.07 2o2oA12 ASN 113 HB2 0.01 -0.06 0.15 -0.04 2.88 2.94 2o2oA12 ASN 113 HB3 0.01 0.03 -0.00 -0.04 2.79 2.78 2o2oA12 ASN 113 HD21 0.00 0.02 -0.14 -0.04 7.03 6.88 2o2oA12 ASN 113 HD22 -0.00 0.00 -0.14 -0.04 7.74 7.56 2o2oA12 ASP 114 H 0.02 -0.07 0.18 -0.55 8.40 7.99 2o2oA12 ASP 114 HA 0.01 0.24 0.78 -0.75 4.63 4.91 2o2oA12 ASP 114 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 2o2oA12 ASP 114 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 2o2oA12 ASP 115 H 0.02 -0.15 0.02 -0.55 8.40 7.74 2o2oA12 ASP 115 HA 0.03 0.11 0.45 -0.75 4.63 4.46 2o2oA12 ASP 115 HB2 0.02 0.32 0.17 -0.04 2.71 3.18 2o2oA12 ASP 115 HB3 0.02 -0.09 -0.08 -0.04 2.70 2.51 2o2oA12 GLU 116 H 0.04 0.03 0.15 -0.55 8.60 8.28 2o2oA12 GLU 116 HA 0.09 0.23 1.03 -0.75 4.29 4.89 2o2oA12 GLU 116 HB2 0.04 -0.04 -0.23 -0.04 2.09 1.81 2o2oA12 GLU 116 HB3 0.16 -0.04 0.14 -0.04 1.99 2.21 2o2oA12 GLU 116 HG2 0.05 -0.24 -0.10 -0.04 2.34 2.01 2o2oA12 GLU 116 HG3 0.05 0.32 0.07 -0.04 2.34 2.74 2o2oA12 LEU 117 H 0.24 -0.02 0.02 -0.55 8.37 8.06 2o2oA12 LEU 117 HA 0.12 0.21 0.71 -0.75 4.35 4.64 2o2oA12 LEU 117 HB2 0.18 0.02 -0.07 -0.04 1.64 1.73 2o2oA12 LEU 117 HB3 0.16 0.10 -0.45 -0.04 1.64 1.40 2o2oA12 LEU 117 HG 0.44 -0.02 -0.43 -0.04 1.64 1.59 2o2oA12 LEU 117 HD13 0.39 0.05 -0.38 -0.04 0.93 0.95 2o2oA12 LEU 117 HD23 0.44 -0.06 -0.08 -0.04 0.89 1.16 2o2oA12 GLU 118 H 0.11 0.23 0.08 -0.55 8.60 8.48 2o2oA12 GLU 118 HA 0.11 0.49 1.06 -0.75 4.29 5.19 2o2oA12 GLU 118 HB2 0.03 0.00 -0.12 -0.04 2.09 1.96 2o2oA12 GLU 118 HB3 0.04 -0.05 0.12 -0.04 1.99 2.06 2o2oA12 GLU 118 HG2 0.00 -0.10 -0.31 -0.04 2.34 1.90 2o2oA12 GLU 118 HG3 -0.03 0.22 0.04 -0.04 2.34 2.53 2o2oA12 LEU 119 H 0.18 0.46 0.15 -0.55 8.37 8.62 2o2oA12 LEU 119 HA 0.06 0.10 0.80 -0.75 4.35 4.55 2o2oA12 LEU 119 HB2 0.04 0.07 0.04 -0.04 1.64 1.74 2o2oA12 LEU 119 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 2o2oA12 LEU 119 HG 0.40 0.11 -0.06 -0.04 1.64 2.05 2o2oA12 LEU 119 HD13 -0.50 -0.01 -0.18 -0.04 0.93 0.20 2o2oA12 LEU 119 HD23 0.22 -0.01 -0.46 -0.04 0.89 0.60 2o2oA12 LYS 120 H 0.02 0.10 0.11 -0.55 8.42 8.09 2o2oA12 LYS 120 HA -0.01 0.06 -0.00 -0.75 4.32 3.62 2o2oA12 LYS 120 HB2 0.01 -0.09 0.11 -0.04 1.87 1.85 2o2oA12 LYS 120 HB3 0.01 0.06 -0.12 -0.04 1.79 1.70 2o2oA12 LYS 120 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 2o2oA12 LYS 120 HG3 -0.00 0.02 -0.08 -0.04 1.46 1.36 2o2oA12 LYS 120 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 2o2oA12 LYS 120 HD3 0.02 -0.12 -0.43 -0.04 1.68 1.11 2o2oA12 LYS 120 HE2 0.03 0.19 0.15 -0.04 2.99 3.32 2o2oA12 LYS 120 HE3 0.02 -0.21 0.15 -0.04 2.99 2.91 2o2oA12 VAL 121 H 0.01 -0.12 0.08 -0.55 8.24 7.65 2o2oA12 VAL 121 HA 0.07 0.34 0.70 -0.75 4.13 4.49 2o2oA12 VAL 121 HB 0.02 -0.05 0.03 -0.04 2.12 2.08 2o2oA12 VAL 121 HG13 0.05 -0.01 0.03 -0.04 0.97 1.00 2o2oA12 VAL 121 HG23 0.03 -0.02 -0.15 -0.04 0.95 0.77 2o2oA12 GLY 122 H -0.01 -0.19 -0.12 -0.55 8.43 7.57 2o2oA12 GLY 122 HA2 -0.09 0.70 0.62 -0.51 4.01 4.73 2o2oA12 GLY 122 HA3 -0.06 0.05 0.21 -0.51 4.01 3.70 2o2oA12 ASP 123 H -0.04 0.24 0.16 -0.55 8.40 8.21 2o2oA12 ASP 123 HA -0.01 0.19 0.68 -0.75 4.63 4.73 2o2oA12 ASP 123 HB2 -0.00 -0.06 0.08 -0.04 2.71 2.68 2o2oA12 ASP 123 HB3 0.01 0.09 -0.01 -0.04 2.70 2.75 2o2oA12 ILE 124 H -0.01 0.18 0.22 -0.55 8.25 8.10 2o2oA12 ILE 124 HA -0.03 0.25 1.17 -0.75 4.18 4.81 2o2oA12 ILE 124 HB -0.02 -0.04 0.12 -0.04 1.89 1.92 2o2oA12 ILE 124 HG12 -0.04 0.01 0.01 -0.04 1.49 1.43 2o2oA12 ILE 124 HG13 -0.03 -0.02 -0.27 -0.04 1.21 0.85 2o2oA12 ILE 124 HG23 -0.03 0.03 -0.17 -0.04 0.93 0.72 2o2oA12 ILE 124 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.76 2o2oA12 ILE 125 H -0.01 1.04 0.41 -0.55 8.25 9.14 2o2oA12 ILE 125 HA 0.07 0.28 0.74 -0.75 4.18 4.52 2o2oA12 ILE 125 HB 0.19 -0.12 -0.12 -0.04 1.89 1.80 2o2oA12 ILE 125 HG12 -0.00 0.12 -0.26 -0.04 1.49 1.31 2o2oA12 ILE 125 HG13 0.04 -0.05 -0.30 -0.04 1.21 0.86 2o2oA12 ILE 125 HG23 0.33 -0.00 -0.35 -0.04 0.93 0.87 2o2oA12 ILE 125 HD13 0.10 0.02 -0.47 -0.04 0.88 0.49 2o2oA12 GLU 126 H 0.06 0.43 0.08 -0.55 8.60 8.62 2o2oA12 GLU 126 HA -0.03 0.12 -0.03 -0.75 4.29 3.60 2o2oA12 GLU 126 HB2 0.00 0.01 0.15 -0.04 2.09 2.22 2o2oA12 GLU 126 HB3 -0.02 0.02 -0.19 -0.04 1.99 1.76 2o2oA12 GLU 126 HG2 -0.02 0.03 -0.10 -0.04 2.34 2.21 2o2oA12 GLU 126 HG3 -0.02 0.18 -0.32 -0.04 2.34 2.15 2o2oA12 VAL 127 H -0.04 0.73 0.12 -0.55 8.24 8.50 2o2oA12 VAL 127 HA -0.01 -0.07 0.48 -0.75 4.13 3.77 2o2oA12 VAL 127 HB -0.02 -0.04 -0.05 -0.04 2.12 1.97 2o2oA12 VAL 127 HG13 -0.10 -0.01 -0.33 -0.04 0.97 0.48 2o2oA12 VAL 127 HG23 -0.01 -0.03 0.16 -0.04 0.95 1.03 2o2oA12 VAL 128 H 0.02 -0.28 0.39 -0.55 8.24 7.82 2o2oA12 VAL 128 HA 0.01 0.43 1.10 -0.75 4.13 4.92 2o2oA12 VAL 128 HB 0.02 0.21 0.08 -0.04 2.12 2.39 2o2oA12 VAL 128 HG13 0.12 -0.15 0.16 -0.04 0.97 1.06 2o2oA12 VAL 128 HG23 0.03 -0.01 0.09 -0.04 0.95 1.02 2o2oA12 GLY 129 H -0.02 -0.40 0.32 -0.55 8.43 7.79 2o2oA12 GLY 129 HA2 -0.33 0.01 0.27 -0.51 4.01 3.45 2o2oA12 GLY 129 HA3 -0.06 0.22 0.64 -0.51 4.01 4.29 2o2oA12 GLU 130 H 0.04 0.13 0.05 -0.55 8.60 8.27 2o2oA12 GLU 130 HA 0.73 0.07 0.17 -0.75 4.29 4.51 2o2oA12 GLU 130 HB2 0.24 -0.02 0.10 -0.04 2.09 2.37 2o2oA12 GLU 130 HB3 0.14 0.17 -0.01 -0.04 1.99 2.25 2o2oA12 GLU 130 HG2 0.17 0.15 0.06 -0.04 2.34 2.67 2o2oA12 GLU 130 HG3 0.19 -0.01 0.17 -0.04 2.34 2.64 2o2oA12 VAL 131 H 0.20 0.27 -1.47 -0.55 8.24 6.68 2o2oA12 VAL 131 HA 0.08 0.08 0.35 -0.75 4.13 3.88 2o2oA12 VAL 131 HB 0.09 -0.02 -0.01 -0.04 2.12 2.14 2o2oA12 VAL 131 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2o2oA12 VAL 131 HG23 0.05 0.02 0.00 -0.04 0.95 0.98 2o2oA12 GLU 132 H 0.23 0.29 -0.26 -0.55 8.60 8.31 2o2oA12 GLU 132 HA -0.02 0.16 0.54 -0.75 4.29 4.21 2o2oA12 GLU 132 HB2 0.21 -0.18 -0.24 -0.04 2.09 1.84 2o2oA12 GLU 132 HB3 -0.04 0.00 -0.03 -0.04 1.99 1.88 2o2oA12 GLU 132 HG2 0.17 0.06 -0.07 -0.04 2.34 2.46 2o2oA12 GLU 132 HG3 0.11 -0.10 -0.38 -0.04 2.34 1.92 2o2oA12 GLU 133 H 0.09 0.37 -0.91 -0.55 8.60 7.60 2o2oA12 GLU 133 HA 0.16 0.06 0.33 -0.75 4.29 4.09 2o2oA12 GLU 133 HB2 0.08 -0.02 0.10 -0.04 2.09 2.22 2o2oA12 GLU 133 HB3 0.07 0.07 0.12 -0.04 1.99 2.21 2o2oA12 GLU 133 HG2 -0.02 -0.01 -0.22 -0.04 2.34 2.05 2o2oA12 GLU 133 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 2o2oA12 GLY 134 H 0.18 0.10 -0.07 -0.55 8.43 8.09 2o2oA12 GLY 134 HA2 -0.08 -0.03 0.28 -0.51 4.01 3.67 2o2oA12 GLY 134 HA3 0.09 0.21 0.81 -0.51 4.01 4.61 2o2oA12 TRP 135 H 0.14 0.11 -0.67 -0.55 7.97 7.00 2o2oA12 TRP 135 HA -0.64 0.05 0.79 -0.75 4.62 4.06 2o2oA12 TRP 135 HB2 -0.12 0.01 0.01 -0.04 3.23 3.10 2o2oA12 TRP 135 HB3 -0.15 -0.03 0.07 -0.04 3.23 3.08 2o2oA12 TRP 135 HD1 -0.14 0.05 -0.53 -0.04 7.22 6.55 2o2oA12 TRP 135 HE1 -0.08 -0.00 -0.02 -0.04 10.20 10.06 2o2oA12 TRP 135 HE3 -0.03 -0.05 -0.12 -0.04 7.59 7.35 2o2oA12 TRP 135 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.35 2o2oA12 TRP 135 HZ3 0.00 -0.04 -0.03 -0.04 7.13 7.03 2o2oA12 TRP 135 HH2 -0.02 -0.02 -0.00 -0.04 7.19 7.10 2o2oA12 TRP 136 H -0.02 0.75 0.42 -0.55 7.97 8.57 2o2oA12 TRP 136 HA 0.02 0.33 0.93 -0.75 4.62 5.14 2o2oA12 TRP 136 HB2 0.02 -0.04 -0.08 -0.04 3.23 3.09 2o2oA12 TRP 136 HB3 -0.01 -0.25 0.08 -0.04 3.23 3.00 2o2oA12 TRP 136 HD1 0.08 0.57 -0.48 -0.04 7.22 7.35 2o2oA12 TRP 136 HE1 0.08 -0.02 -0.32 -0.04 10.20 9.89 2o2oA12 TRP 136 HE3 0.45 -0.12 -0.19 -0.04 7.59 7.69 2o2oA12 TRP 136 HZ2 0.03 0.14 -0.13 -0.04 7.44 7.44 2o2oA12 TRP 136 HZ3 -0.05 0.23 -0.46 -0.04 7.13 6.81 2o2oA12 TRP 136 HH2 -0.01 -0.07 -0.01 -0.04 7.19 7.05 2o2oA12 GLU 137 H 0.09 -0.04 0.26 -0.55 8.60 8.37 2o2oA12 GLU 137 HA -0.24 0.02 1.16 -0.75 4.29 4.47 2o2oA12 GLU 137 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 2o2oA12 GLU 137 HB3 -0.03 0.18 0.05 -0.04 1.99 2.15 2o2oA12 GLU 137 HG2 0.02 0.07 -0.42 -0.04 2.34 1.97 2o2oA12 GLU 137 HG3 0.04 -0.01 -0.17 -0.04 2.34 2.16 2o2oA12 GLY 138 H -0.18 0.46 0.04 -0.55 8.43 8.21 2o2oA12 GLY 138 HA2 -0.02 0.32 0.99 -0.51 4.01 4.79 2o2oA12 GLY 138 HA3 -0.03 -0.17 -0.07 -0.51 4.01 3.23 2o2oA12 VAL 139 H 0.03 0.40 0.11 -0.55 8.24 8.23 2o2oA12 VAL 139 HA 0.07 0.33 1.02 -0.75 4.13 4.78 2o2oA12 VAL 139 HB 0.03 0.03 -0.16 -0.04 2.12 1.98 2o2oA12 VAL 139 HG13 0.02 0.04 -0.03 -0.04 0.97 0.97 2o2oA12 VAL 139 HG23 0.04 -0.05 -0.62 -0.04 0.95 0.28 2o2oA12 LEU 140 H 0.08 1.06 0.21 -0.55 8.37 9.18 2o2oA12 LEU 140 HA 0.06 0.19 0.95 -0.75 4.35 4.80 2o2oA12 LEU 140 HB2 0.11 0.01 -0.16 -0.04 1.64 1.55 2o2oA12 LEU 140 HB3 0.13 0.03 -0.02 -0.04 1.64 1.75 2o2oA12 LEU 140 HG 0.06 0.02 -0.26 -0.04 1.64 1.42 2o2oA12 LEU 140 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2o2oA12 LEU 140 HD23 0.08 -0.04 -0.18 -0.04 0.89 0.71 2o2oA12 ASN 141 H 0.03 0.28 0.13 -0.55 8.53 8.43 2o2oA12 ASN 141 HA 0.02 0.08 0.34 -0.75 4.76 4.45 2o2oA12 ASN 141 HB2 0.03 0.06 -0.34 -0.04 2.88 2.59 2o2oA12 ASN 141 HB3 0.02 0.06 0.27 -0.04 2.79 3.09 2o2oA12 ASN 141 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 2o2oA12 ASN 141 HD22 0.01 0.03 0.10 -0.04 7.74 7.84 2o2oA12 GLY 142 H 0.03 -0.02 -0.65 -0.55 8.43 7.25 2o2oA12 GLY 142 HA2 0.02 0.00 0.19 -0.51 4.01 3.71 2o2oA12 GLY 142 HA3 0.02 0.24 0.70 -0.51 4.01 4.47 2o2oA12 LYS 143 H 0.04 0.51 -0.42 -0.55 8.42 7.99 2o2oA12 LYS 143 HA 0.04 0.16 0.72 -0.75 4.32 4.49 2o2oA12 LYS 143 HB2 0.05 0.05 0.09 -0.04 1.87 2.02 2o2oA12 LYS 143 HB3 0.07 0.04 0.31 -0.04 1.79 2.16 2o2oA12 LYS 143 HG2 0.08 -0.46 0.19 -0.04 1.46 1.24 2o2oA12 LYS 143 HG3 0.07 0.20 -0.16 -0.04 1.46 1.53 2o2oA12 LYS 143 HD2 0.04 0.14 0.06 -0.04 1.69 1.90 2o2oA12 LYS 143 HD3 0.04 0.00 0.03 -0.04 1.68 1.71 2o2oA12 LYS 143 HE2 0.05 -0.08 0.10 -0.04 2.99 3.01 2o2oA12 LYS 143 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2o2oA12 THR 144 H 0.04 0.26 0.10 -0.55 8.28 8.14 2o2oA12 THR 144 HA 0.06 0.08 0.79 -0.75 4.39 4.57 2o2oA12 THR 144 HB 0.03 0.06 -0.04 -0.04 4.32 4.33 2o2oA12 THR 144 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 2o2oA12 GLY 145 H 0.03 0.71 0.35 -0.55 8.43 8.98 2o2oA12 GLY 145 HA2 0.07 0.24 0.61 -0.51 4.01 4.41 2o2oA12 GLY 145 HA3 0.15 -0.27 0.45 -0.51 4.01 3.82 2o2oA12 MET 146 H 0.16 0.32 0.30 -0.55 8.47 8.70 2o2oA12 MET 146 HA -0.43 -0.16 0.67 -0.75 4.52 3.85 2o2oA12 MET 146 HB2 -0.04 -0.01 0.29 -0.04 2.15 2.34 2o2oA12 MET 146 HB3 0.04 -0.02 -0.04 -0.04 2.03 1.97 2o2oA12 MET 146 HG2 0.03 0.43 0.13 -0.04 2.63 3.17 2o2oA12 MET 146 HG3 0.06 -0.03 -0.10 -0.04 2.56 2.45 2o2oA12 MET 146 HE3 0.10 -0.00 -0.06 -0.04 2.10 2.09 2o2oA12 PHE 147 H -0.67 0.64 0.38 -0.55 8.34 8.14 2o2oA12 PHE 147 HA 0.31 0.28 0.92 -0.75 4.62 5.38 2o2oA12 PHE 147 HB2 -0.34 -0.22 0.03 -0.04 3.15 2.58 2o2oA12 PHE 147 HB3 -1.78 0.10 0.09 -0.04 3.06 1.43 2o2oA12 PHE 147 HD2 -0.36 0.00 -0.15 -0.04 7.28 6.74 2o2oA12 PHE 147 HE2 0.31 0.03 -0.26 -0.04 7.38 7.43 2o2oA12 PHE 147 HZ 0.05 -0.03 -0.27 -0.04 7.32 7.03 2o2oA12 PRO 148 HA -0.59 0.19 0.76 -0.51 4.44 4.30 2o2oA12 PRO 148 HB2 -0.99 0.11 0.22 -0.04 2.28 1.58 2o2oA12 PRO 148 HB3 -1.19 0.07 0.13 -0.04 2.02 0.99 2o2oA12 PRO 148 HG2 -0.16 -0.07 0.03 -0.04 2.03 1.80 2o2oA12 PRO 148 HG3 -0.11 0.10 0.09 -0.04 2.03 2.08 2o2oA12 PRO 148 HD2 0.43 0.01 0.27 -0.04 3.68 4.34 2o2oA12 PRO 148 HD3 0.26 0.22 0.16 -0.04 3.65 4.25 2o2oA12 SER 149 H -0.00 0.07 -0.88 -0.55 8.46 7.10 2o2oA12 SER 149 HA -0.18 -0.04 0.29 -0.75 4.49 3.81 2o2oA12 SER 149 HB2 -0.79 0.39 -0.13 -0.04 3.95 3.38 2o2oA12 SER 149 HB3 -0.97 0.03 0.19 -0.04 3.93 3.15 2o2oA12 ASN 150 H -0.17 -0.09 -0.32 -0.55 8.53 7.41 2o2oA12 ASN 150 HA -0.32 0.27 0.21 -0.75 4.76 4.17 2o2oA12 ASN 150 HB2 -0.23 0.07 -0.04 -0.04 2.88 2.64 2o2oA12 ASN 150 HB3 -0.09 -0.13 0.06 -0.04 2.79 2.59 2o2oA12 ASN 150 HD21 -0.30 0.07 0.01 -0.04 7.03 6.77 2o2oA12 ASN 150 HD22 -0.26 -0.00 0.00 -0.04 7.74 7.44 2o2oA12 PHE 151 H 0.02 -0.04 -0.01 -0.55 8.34 7.76 2o2oA12 PHE 151 HA 0.05 0.21 0.60 -0.75 4.62 4.72 2o2oA12 PHE 151 HB2 0.10 -0.07 -0.17 -0.04 3.15 2.96 2o2oA12 PHE 151 HB3 0.08 0.05 -0.44 -0.04 3.06 2.71 2o2oA12 PHE 151 HD2 0.34 -0.14 -0.02 -0.04 7.28 7.42 2o2oA12 PHE 151 HE2 0.05 -0.02 0.03 -0.04 7.38 7.40 2o2oA12 PHE 151 HZ 0.02 -0.00 0.02 -0.04 7.32 7.31 2o2oA12 ILE 152 H -0.15 -0.00 -0.62 -0.55 8.25 6.93 2o2oA12 ILE 152 HA -0.10 -0.03 0.99 -0.75 4.18 4.28 2o2oA12 ILE 152 HB -0.48 0.01 -0.21 -0.04 1.89 1.17 2o2oA12 ILE 152 HG12 -0.22 -0.11 -0.25 -0.04 1.49 0.86 2o2oA12 ILE 152 HG13 0.43 0.10 -0.75 -0.04 1.21 0.95 2o2oA12 ILE 152 HG23 -1.36 -0.06 -0.10 -0.04 0.93 -0.63 2o2oA12 ILE 152 HD13 -0.12 0.04 -0.66 -0.04 0.88 0.11 2o2oA12 LYS 153 H -0.00 0.28 0.25 -0.55 8.42 8.39 2o2oA12 LYS 153 HA 0.40 0.16 0.84 -0.75 4.32 4.96 2o2oA12 LYS 153 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.84 2o2oA12 LYS 153 HB3 0.08 0.08 0.05 -0.04 1.79 1.96 2o2oA12 LYS 153 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 2o2oA12 LYS 153 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.36 2o2oA12 LYS 153 HD2 -0.01 -0.06 -1.30 -0.04 1.69 0.28 2o2oA12 LYS 153 HD3 -0.04 -0.01 -0.57 -0.04 1.68 1.03 2o2oA12 LYS 153 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2o2oA12 LYS 153 HE3 -0.09 0.20 -0.14 -0.04 2.99 2.92 2o2oA12 GLU 154 H 0.20 0.23 -0.05 -0.55 8.60 8.42 2o2oA12 GLU 154 HA -0.03 0.05 0.12 -0.75 4.29 3.68 2o2oA12 GLU 154 HB2 -0.17 -0.15 0.11 -0.04 2.09 1.84 2o2oA12 GLU 154 HB3 -0.19 0.18 0.34 -0.04 1.99 2.28 2o2oA12 GLU 154 HG2 -0.05 0.03 0.17 -0.04 2.34 2.44 2o2oA12 GLU 154 HG3 -0.08 0.01 0.36 -0.04 2.34 2.59 2o2oA12 LEU 155 H -0.46 -0.07 0.14 -0.55 8.37 7.44 2o2oA12 LEU 155 HA -0.19 0.75 0.27 -0.75 4.35 4.42 2o2oA12 LEU 155 HB2 -0.28 -0.04 -0.01 -0.04 1.64 1.28 2o2oA12 LEU 155 HB3 -0.35 0.11 0.04 -0.04 1.64 1.40 2o2oA12 LEU 155 HG -0.61 -0.03 -0.47 -0.04 1.64 0.49 2o2oA12 LEU 155 HD13 -2.24 -0.00 -0.20 -0.04 0.93 -1.56 2o2oA12 LEU 155 HD23 -0.51 -0.04 -0.28 -0.04 0.89 0.02 2o2oA12 SER 156 H -0.13 0.29 -0.08 -0.55 8.46 7.98 2o2oA12 SER 156 HA -0.10 -0.20 0.11 -0.75 4.49 3.55 2o2oA12 SER 156 HB2 0.09 0.12 0.20 -0.04 3.95 4.32 2o2oA12 SER 156 HB3 0.14 0.21 0.49 -0.04 3.93 4.73 2o2oA12 GLY 157 H -0.08 0.08 0.12 -0.55 8.43 8.00 2o2oA12 GLY 157 HA2 -0.03 0.15 0.37 -0.51 4.01 4.00 2o2oA12 GLY 157 HA3 -0.04 -0.65 0.55 -0.51 4.01 3.36 2o2oA12 GLU 158 H 0.00 0.71 0.35 -0.55 8.60 9.12 2o2oA12 GLU 158 HA 0.02 -0.07 -0.04 -0.75 4.29 3.45 2o2oA12 GLU 158 HB2 0.00 0.29 -0.12 -0.04 2.09 2.22 2o2oA12 GLU 158 HB3 0.00 0.06 0.07 -0.04 1.99 2.09 2o2oA12 GLU 158 HG2 0.01 -0.27 0.17 -0.04 2.34 2.21 2o2oA12 GLU 158 HG3 0.01 0.18 0.10 -0.04 2.34 2.58 2o2oA12 SER 159 H 0.01 0.08 0.20 -0.55 8.46 8.21 2o2oA12 SER 159 HA 0.01 0.04 0.32 -0.75 4.49 4.11 2o2oA12 SER 159 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 2o2oA12 SER 159 HB3 0.03 0.16 0.35 -0.04 3.93 4.44 2o2oA12 ASP 160 H 0.01 0.02 0.14 -0.55 8.40 8.03 2o2oA12 ASP 160 HA 0.02 -0.02 0.30 -0.75 4.63 4.17 2o2oA12 ASP 160 HB2 0.01 0.19 0.12 -0.04 2.71 2.99 2o2oA12 ASP 160 HB3 0.01 0.03 0.27 -0.04 2.70 2.97 2o2oA12 GLU 161 H 0.03 -0.07 -0.64 -0.55 8.60 7.36 2o2oA12 GLU 161 HA 0.04 0.13 0.68 -0.75 4.29 4.39 2o2oA12 GLU 161 HB2 0.05 0.22 -0.37 -0.04 2.09 1.96 2o2oA12 GLU 161 HB3 0.08 -0.04 0.08 -0.04 1.99 2.08 2o2oA12 GLU 161 HG2 0.04 0.20 -0.58 -0.04 2.34 1.96 2o2oA12 GLU 161 HG3 0.06 0.06 -0.12 -0.04 2.34 2.29 2o2oA12 LEU 162 H 0.03 0.13 -0.12 -0.55 8.37 7.86 2o2oA12 LEU 162 HA 0.02 0.19 0.57 -0.75 4.35 4.38 2o2oA12 LEU 162 HB2 0.02 -0.03 0.00 -0.04 1.64 1.59 2o2oA12 LEU 162 HB3 0.02 0.07 -0.03 -0.04 1.64 1.66 2o2oA12 LEU 162 HG 0.01 -0.23 0.09 -0.04 1.64 1.48 2o2oA12 LEU 162 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2o2oA12 LEU 162 HD23 0.01 0.08 0.07 -0.04 0.89 1.01 2o2oA12 GLY 163 H 0.04 -0.12 -0.45 -0.55 8.43 7.35 2o2oA12 GLY 163 HA2 0.06 0.12 0.11 -0.51 4.01 3.79 2o2oA12 GLY 163 HA3 0.04 0.16 0.68 -0.51 4.01 4.38 2o2oA12 ILE 164 H 0.05 0.08 -0.02 -0.55 8.25 7.81 2o2oA12 ILE 164 HA 0.03 0.04 0.18 -0.75 4.18 3.67 2o2oA12 ILE 164 HB 0.04 0.07 0.21 -0.04 1.89 2.16 2o2oA12 ILE 164 HG12 0.03 -0.44 -0.06 -0.04 1.49 0.98 2o2oA12 ILE 164 HG13 0.02 0.35 -0.06 -0.04 1.21 1.48 2o2oA12 ILE 164 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 2o2oA12 ILE 164 HD13 0.02 0.01 -0.19 -0.04 0.88 0.68 2o2oA12 SER 165 H 0.02 0.14 0.12 -0.55 8.46 8.20 2o2oA12 SER 165 HA 0.03 0.19 0.58 -0.75 4.49 4.54 2o2oA12 SER 165 HB2 0.02 -0.16 0.15 -0.04 3.95 3.92 2o2oA12 SER 165 HB3 0.02 0.02 0.06 -0.04 3.93 3.99 2o2oA12 GLN 166 H 0.02 0.15 0.09 -0.55 8.47 8.18 2o2oA12 GLN 166 HA 0.01 0.09 0.18 -0.75 4.36 3.89 2o2oA12 GLN 166 HB2 0.01 0.30 0.04 -0.04 2.15 2.46 2o2oA12 GLN 166 HB3 0.01 -0.02 -0.06 -0.04 2.02 1.92 2o2oA12 GLN 166 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 2o2oA12 GLN 166 HG3 0.01 -0.03 0.05 -0.04 2.39 2.39 2o2oA12 GLN 166 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2o2oA12 GLN 166 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67