============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 69.948 -3.350 4.583 -99.200 -91.000 HIS 18 0.900 64.637 6.661 -8.695 -99.200 -91.000 TYR 19 0.840 63.077 0.941 -7.531 -99.200 -91.000 PHE 20 1.000 63.236 1.085 -2.292 -99.200 -91.000 PHE 23 1.000 58.198 0.400 -5.378 -99.200 -91.000 PHE 33 1.000 76.016 4.691 -3.306 -99.200 -91.000 HIS 40 0.900 83.007 -6.946 -6.406 -99.200 -91.000 PHE 43 1.000 75.649 -0.534 4.387 -99.200 -91.000 PHE 45 1.000 70.778 1.346 6.748 -99.200 -91.000 PHE 48 1.000 59.585 2.436 2.086 -99.200 -91.000 HIS 61 0.900 63.301 -13.102 -3.213 -99.200 -91.000 PHE 62 1.000 67.289 -10.105 -9.896 -99.200 -91.000 HIS 63 0.900 62.616 -4.205 -4.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2mssA1 LYS 110 H -0.08 0.26 0.08 -0.55 8.42 8.14 2mssA1 LYS 110 HA -0.20 -0.36 0.32 -0.75 4.32 3.32 2mssA1 LYS 110 HB2 0.01 0.41 0.12 -0.04 1.87 2.37 2mssA1 LYS 110 HB3 -0.04 -0.15 0.03 -0.04 1.79 1.59 2mssA1 LYS 110 HG2 -0.03 0.10 0.01 -0.04 1.46 1.50 2mssA1 LYS 110 HG3 0.06 0.01 -0.18 -0.04 1.46 1.31 2mssA1 LYS 110 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 2mssA1 LYS 110 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.52 2mssA1 LYS 110 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.83 2mssA1 LYS 110 HE3 -0.12 0.01 -0.06 -0.04 2.99 2.78 2mssA1 ILE 111 H -0.20 0.18 -0.24 -0.55 8.25 7.43 2mssA1 ILE 111 HA -0.07 0.06 0.92 -0.75 4.18 4.34 2mssA1 ILE 111 HB -0.07 0.13 0.05 -0.04 1.89 1.95 2mssA1 ILE 111 HG12 0.06 -0.15 -0.27 -0.04 1.49 1.08 2mssA1 ILE 111 HG13 -0.02 -0.09 -0.32 -0.04 1.21 0.73 2mssA1 ILE 111 HG23 -1.11 -0.04 -0.19 -0.04 0.93 -0.45 2mssA1 ILE 111 HD13 -0.31 0.02 -0.17 -0.04 0.88 0.38 2mssA1 PHE 112 H 0.10 0.69 0.50 -0.55 8.34 9.08 2mssA1 PHE 112 HA -0.08 0.26 1.07 -0.75 4.62 5.12 2mssA1 PHE 112 HB2 0.10 0.00 -0.03 -0.04 3.15 3.19 2mssA1 PHE 112 HB3 -0.03 0.04 0.12 -0.04 3.06 3.15 2mssA1 PHE 112 HD2 0.04 -0.02 -0.28 -0.04 7.28 6.98 2mssA1 PHE 112 HE2 -0.20 -0.05 -0.16 -0.04 7.38 6.93 2mssA1 PHE 112 HZ -0.09 -0.07 -0.03 -0.04 7.32 7.08 2mssA1 VAL 113 H -1.43 0.47 0.37 -0.55 8.24 7.10 2mssA1 VAL 113 HA -0.04 0.33 0.95 -0.75 4.13 4.62 2mssA1 VAL 113 HB -0.10 0.01 0.02 -0.04 2.12 2.01 2mssA1 VAL 113 HG13 0.07 0.06 -0.06 -0.04 0.97 1.00 2mssA1 VAL 113 HG23 -0.24 -0.10 -0.10 -0.04 0.95 0.47 2mssA1 GLY 114 H -0.03 0.62 0.42 -0.55 8.43 8.89 2mssA1 GLY 114 HA2 -0.13 0.29 1.06 -0.51 4.01 4.72 2mssA1 GLY 114 HA3 0.09 0.02 0.38 -0.51 4.01 3.99 2mssA1 GLY 115 H -0.06 0.27 0.20 -0.55 8.43 8.30 2mssA1 GLY 115 HA2 -0.06 0.06 0.35 -0.51 4.01 3.85 2mssA1 GLY 115 HA3 -0.08 0.08 0.80 -0.51 4.01 4.30 2mssA1 LEU 116 H -0.18 0.00 -0.32 -0.55 8.37 7.32 2mssA1 LEU 116 HA -0.17 -0.10 0.24 -0.75 4.35 3.56 2mssA1 LEU 116 HB2 -0.49 0.13 0.01 -0.04 1.64 1.25 2mssA1 LEU 116 HB3 -0.34 -0.11 -0.10 -0.04 1.64 1.05 2mssA1 LEU 116 HG -0.26 0.00 0.10 -0.04 1.64 1.44 2mssA1 LEU 116 HD13 -0.58 -0.17 -0.66 -0.04 0.93 -0.52 2mssA1 LEU 116 HD23 -0.25 -0.05 -0.26 -0.04 0.89 0.30 2mssA1 SER 117 H -0.09 -0.04 0.33 -0.55 8.46 8.12 2mssA1 SER 117 HA -0.01 0.12 0.31 -0.75 4.49 4.16 2mssA1 SER 117 HB2 -0.03 0.01 0.19 -0.04 3.95 4.08 2mssA1 SER 117 HB3 -0.04 -0.06 0.11 -0.04 3.93 3.90 2mssA1 VAL 118 H 0.03 0.03 0.13 -0.55 8.24 7.88 2mssA1 VAL 118 HA 0.15 0.25 0.59 -0.75 4.13 4.36 2mssA1 VAL 118 HB 0.03 0.00 0.13 -0.04 2.12 2.24 2mssA1 VAL 118 HG13 0.01 -0.06 0.17 -0.04 0.97 1.05 2mssA1 VAL 118 HG23 0.05 0.04 0.07 -0.04 0.95 1.07 2mssA1 ASN 119 H 0.01 0.14 0.11 -0.55 8.53 8.24 2mssA1 ASN 119 HA -0.03 -0.00 0.31 -0.75 4.76 4.29 2mssA1 ASN 119 HB2 -0.01 -0.02 0.02 -0.04 2.88 2.84 2mssA1 ASN 119 HB3 0.01 0.00 -0.47 -0.04 2.79 2.30 2mssA1 ASN 119 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.94 2mssA1 ASN 119 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 2mssA1 THR 120 H 0.12 1.97 -0.52 -0.55 8.28 9.29 2mssA1 THR 120 HA 0.07 -0.08 0.40 -0.75 4.39 4.03 2mssA1 THR 120 HB 0.22 0.24 -0.15 -0.04 4.32 4.60 2mssA1 THR 120 HG23 -0.01 -0.09 -0.19 -0.04 1.22 0.89 2mssA1 THR 121 H 0.12 0.14 0.12 -0.55 8.28 8.12 2mssA1 THR 121 HA 0.34 0.22 0.73 -0.75 4.39 4.93 2mssA1 THR 121 HB -0.02 0.20 -0.29 -0.04 4.32 4.17 2mssA1 THR 121 HG23 0.05 -0.05 -0.11 -0.04 1.22 1.07 2mssA1 VAL 122 H 0.26 0.27 0.09 -0.55 8.24 8.31 2mssA1 VAL 122 HA 0.09 0.04 0.23 -0.75 4.13 3.74 2mssA1 VAL 122 HB 0.11 -0.03 0.19 -0.04 2.12 2.35 2mssA1 VAL 122 HG13 0.09 0.09 -0.04 -0.04 0.97 1.07 2mssA1 VAL 122 HG23 0.13 0.03 0.04 -0.04 0.95 1.11 2mssA1 GLU 123 H 0.08 0.11 -0.30 -0.55 8.60 7.95 2mssA1 GLU 123 HA 0.10 0.03 0.30 -0.75 4.29 3.97 2mssA1 GLU 123 HB2 0.06 -0.06 0.02 -0.04 2.09 2.07 2mssA1 GLU 123 HB3 0.08 0.07 -0.10 -0.04 1.99 1.99 2mssA1 GLU 123 HG2 0.06 0.03 0.06 -0.04 2.34 2.45 2mssA1 GLU 123 HG3 0.06 -0.01 0.05 -0.04 2.34 2.39 2mssA1 ASP 124 H 0.11 0.96 -0.77 -0.55 8.40 8.15 2mssA1 ASP 124 HA 0.52 0.06 0.47 -0.75 4.63 4.92 2mssA1 ASP 124 HB2 0.05 0.29 0.16 -0.04 2.71 3.17 2mssA1 ASP 124 HB3 -0.04 -0.06 -0.07 -0.04 2.70 2.50 2mssA1 VAL 125 H -0.05 0.18 0.04 -0.55 8.24 7.86 2mssA1 VAL 125 HA -0.44 0.03 0.40 -0.75 4.13 3.37 2mssA1 VAL 125 HB -0.01 0.02 0.05 -0.04 2.12 2.13 2mssA1 VAL 125 HG13 0.30 0.03 -0.30 -0.04 0.97 0.96 2mssA1 VAL 125 HG23 -0.06 -0.00 -0.09 -0.04 0.95 0.76 2mssA1 LYS 126 H 0.03 0.58 -0.06 -0.55 8.42 8.42 2mssA1 LYS 126 HA 0.13 -0.01 0.26 -0.75 4.32 3.94 2mssA1 LYS 126 HB2 0.10 0.01 0.04 -0.04 1.87 1.98 2mssA1 LYS 126 HB3 0.09 0.02 -0.10 -0.04 1.79 1.76 2mssA1 LYS 126 HG2 0.10 0.07 -0.43 -0.04 1.46 1.16 2mssA1 LYS 126 HG3 0.10 0.09 -0.13 -0.04 1.46 1.47 2mssA1 LYS 126 HD2 0.08 -0.04 -0.06 -0.04 1.69 1.63 2mssA1 LYS 126 HD3 0.08 -0.06 -0.06 -0.04 1.68 1.61 2mssA1 LYS 126 HE2 0.07 0.01 -0.07 -0.04 2.99 2.96 2mssA1 LYS 126 HE3 0.07 0.09 -0.05 -0.04 2.99 3.06 2mssA1 HIS 127 H 0.09 0.35 -0.35 -0.55 8.41 7.95 2mssA1 HIS 127 HA 0.04 0.02 0.36 -0.75 4.63 4.29 2mssA1 HIS 127 HB2 0.03 -0.08 0.10 -0.04 3.26 3.27 2mssA1 HIS 127 HB3 0.03 0.21 0.22 -0.04 3.20 3.61 2mssA1 HIS 127 HD2 0.05 -0.07 -0.47 -0.04 6.97 6.44 2mssA1 HIS 127 HE1 -0.02 -0.20 0.07 -0.04 7.75 7.55 2mssA1 TYR 128 H -0.70 0.26 -0.58 -0.55 8.29 6.72 2mssA1 TYR 128 HA -0.34 0.03 0.47 -0.75 4.56 3.96 2mssA1 TYR 128 HB2 -0.97 0.33 0.25 -0.04 3.06 2.63 2mssA1 TYR 128 HB3 -1.16 -0.13 0.29 -0.04 2.98 1.94 2mssA1 TYR 128 HD2 -1.07 -0.03 -0.03 -0.04 7.15 5.98 2mssA1 TYR 128 HE2 -0.42 -0.05 -0.02 -0.04 6.85 6.32 2mssA1 PHE 129 H -0.49 0.55 0.12 -0.55 8.34 7.97 2mssA1 PHE 129 HA -0.19 0.04 0.38 -0.75 4.62 4.09 2mssA1 PHE 129 HB2 -0.11 0.08 -0.01 -0.04 3.15 3.07 2mssA1 PHE 129 HB3 -0.79 -0.09 -0.00 -0.04 3.06 2.14 2mssA1 PHE 129 HD2 -0.36 -0.01 -0.11 -0.04 7.28 6.75 2mssA1 PHE 129 HE2 0.05 0.00 -0.13 -0.04 7.38 7.26 2mssA1 PHE 129 HZ 0.11 0.05 -0.14 -0.04 7.32 7.29 2mssA1 GLU 130 H 0.03 0.40 -0.67 -0.55 8.60 7.82 2mssA1 GLU 130 HA 0.08 0.16 0.15 -0.75 4.29 3.93 2mssA1 GLU 130 HB2 0.08 0.56 0.15 -0.04 2.09 2.84 2mssA1 GLU 130 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 2mssA1 GLU 130 HG2 0.05 -0.08 -0.19 -0.04 2.34 2.07 2mssA1 GLU 130 HG3 0.07 0.14 -0.06 -0.04 2.34 2.45 2mssA1 GLN 131 H 0.04 0.46 -0.42 -0.55 8.47 8.01 2mssA1 GLN 131 HA -0.06 0.03 0.39 -0.75 4.36 3.96 2mssA1 GLN 131 HB2 -0.18 -0.08 0.08 -0.04 2.15 1.93 2mssA1 GLN 131 HB3 -0.04 0.04 0.11 -0.04 2.02 2.08 2mssA1 GLN 131 HG2 0.08 0.94 0.26 -0.04 2.40 3.64 2mssA1 GLN 131 HG3 -0.58 -0.11 -0.30 -0.04 2.39 1.35 2mssA1 GLN 131 HE21 -0.13 -0.05 0.00 -0.04 6.97 6.75 2mssA1 GLN 131 HE22 -0.34 -0.04 -0.03 -0.04 7.69 7.24 2mssA1 PHE 132 H 0.14 0.15 -0.83 -0.55 8.34 7.25 2mssA1 PHE 132 HA -0.11 0.06 0.64 -0.75 4.62 4.46 2mssA1 PHE 132 HB2 -0.19 -0.05 0.26 -0.04 3.15 3.14 2mssA1 PHE 132 HB3 -0.25 -0.12 -0.02 -0.04 3.06 2.63 2mssA1 PHE 132 HD2 -0.20 0.22 0.00 -0.04 7.28 7.26 2mssA1 PHE 132 HE2 -0.47 -0.01 -0.05 -0.04 7.38 6.81 2mssA1 PHE 132 HZ -0.31 -0.01 -0.04 -0.04 7.32 6.91 2mssA1 GLY 133 H -0.04 1.03 0.06 -0.55 8.43 8.94 2mssA1 GLY 133 HA2 0.09 0.03 0.54 -0.51 4.01 4.16 2mssA1 GLY 133 HA3 0.14 -0.10 0.31 -0.51 4.01 3.85 2mssA1 LYS 134 H 0.10 0.13 0.09 -0.55 8.42 8.19 2mssA1 LYS 134 HA 0.07 0.12 0.33 -0.75 4.32 4.09 2mssA1 LYS 134 HB2 0.07 0.09 0.10 -0.04 1.87 2.09 2mssA1 LYS 134 HB3 0.11 -0.13 0.12 -0.04 1.79 1.85 2mssA1 LYS 134 HG2 0.15 -0.21 -0.09 -0.04 1.46 1.27 2mssA1 LYS 134 HG3 0.10 0.14 -0.40 -0.04 1.46 1.26 2mssA1 LYS 134 HD2 0.07 -0.07 0.03 -0.04 1.69 1.68 2mssA1 LYS 134 HD3 0.07 -0.00 0.01 -0.04 1.68 1.72 2mssA1 LYS 134 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2mssA1 LYS 134 HE3 0.06 0.07 -0.01 -0.04 2.99 3.06 2mssA1 VAL 135 H 0.30 -0.43 -1.11 -0.55 8.24 6.46 2mssA1 VAL 135 HA 0.37 0.06 0.14 -0.75 4.13 3.95 2mssA1 VAL 135 HB 0.14 0.14 -0.33 -0.04 2.12 2.03 2mssA1 VAL 135 HG13 0.17 -0.04 -0.01 -0.04 0.97 1.04 2mssA1 VAL 135 HG23 0.36 -0.09 -0.33 -0.04 0.95 0.85 2mssA1 ASP 136 H 0.13 0.04 0.01 -0.55 8.40 8.03 2mssA1 ASP 136 HA 0.08 0.11 0.39 -0.75 4.63 4.46 2mssA1 ASP 136 HB2 0.07 -0.10 0.13 -0.04 2.71 2.77 2mssA1 ASP 136 HB3 0.06 0.01 -0.05 -0.04 2.70 2.68 2mssA1 ASP 137 H 0.12 0.17 -0.27 -0.55 8.40 7.87 2mssA1 ASP 137 HA 0.09 0.17 0.81 -0.75 4.63 4.94 2mssA1 ASP 137 HB2 0.07 -0.04 -0.02 -0.04 2.71 2.69 2mssA1 ASP 137 HB3 0.08 0.01 -0.05 -0.04 2.70 2.69 2mssA1 ALA 138 H 0.11 0.20 -0.04 -0.55 8.40 8.12 2mssA1 ALA 138 HA 0.18 0.06 0.79 -0.75 4.34 4.61 2mssA1 ALA 138 HB3 0.15 0.01 -0.02 -0.04 1.41 1.51 2mssA1 MET 139 H 0.14 0.67 0.06 -0.55 8.47 8.79 2mssA1 MET 139 HA 0.10 0.09 0.66 -0.75 4.52 4.63 2mssA1 MET 139 HB2 0.13 0.02 0.12 -0.04 2.15 2.37 2mssA1 MET 139 HB3 0.17 0.32 0.22 -0.04 2.03 2.71 2mssA1 MET 139 HG2 0.34 -0.01 -0.06 -0.04 2.63 2.86 2mssA1 MET 139 HG3 0.12 0.11 -0.30 -0.04 2.56 2.44 2mssA1 MET 139 HE3 0.12 0.01 0.01 -0.04 2.10 2.20 2mssA1 LEU 140 H 0.10 0.28 0.22 -0.55 8.37 8.42 2mssA1 LEU 140 HA -0.21 0.01 0.71 -0.75 4.35 4.10 2mssA1 LEU 140 HB2 0.11 -0.15 -0.11 -0.04 1.64 1.45 2mssA1 LEU 140 HB3 -0.30 0.11 -0.19 -0.04 1.64 1.21 2mssA1 LEU 140 HG -0.12 0.18 -0.06 -0.04 1.64 1.60 2mssA1 LEU 140 HD13 0.02 -0.04 -0.42 -0.04 0.93 0.46 2mssA1 LEU 140 HD23 -0.55 0.02 -0.23 -0.04 0.89 0.09 2mssA1 MET 141 H -0.52 0.23 -0.30 -0.55 8.47 7.33 2mssA1 MET 141 HA -0.12 0.13 0.98 -0.75 4.52 4.77 2mssA1 MET 141 HB2 -1.30 0.87 0.51 -0.04 2.15 2.18 2mssA1 MET 141 HB3 -1.23 -0.06 0.11 -0.04 2.03 0.81 2mssA1 MET 141 HG2 0.08 -0.18 -0.29 -0.04 2.63 2.20 2mssA1 MET 141 HG3 0.67 -0.02 -0.00 -0.04 2.56 3.16 2mssA1 MET 141 HE3 0.24 -0.01 -0.02 -0.04 2.10 2.27 2mssA1 PHE 142 H 0.38 0.13 0.09 -0.55 8.34 8.40 2mssA1 PHE 142 HA -0.18 0.19 0.73 -0.75 4.62 4.61 2mssA1 PHE 142 HB2 -0.08 0.00 0.08 -0.04 3.15 3.10 2mssA1 PHE 142 HB3 -0.08 0.08 0.09 -0.04 3.06 3.11 2mssA1 PHE 142 HD2 -0.09 0.04 0.02 -0.04 7.28 7.21 2mssA1 PHE 142 HE2 -0.06 0.04 -0.14 -0.04 7.38 7.18 2mssA1 PHE 142 HZ -0.05 -0.41 -0.25 -0.04 7.32 6.56 2mssA1 ASP 143 H 0.01 0.32 0.20 -0.55 8.40 8.38 2mssA1 ASP 143 HA -0.01 -0.12 0.35 -0.75 4.63 4.09 2mssA1 ASP 143 HB2 0.02 -0.10 0.48 -0.04 2.71 3.07 2mssA1 ASP 143 HB3 0.03 -1.28 0.57 -0.04 2.70 1.98 2mssA1 LYS 144 H 0.03 0.01 0.12 -0.55 8.42 8.02 2mssA1 LYS 144 HA 0.02 0.12 0.28 -0.75 4.32 3.99 2mssA1 LYS 144 HB2 0.03 0.05 0.19 -0.04 1.87 2.10 2mssA1 LYS 144 HB3 0.02 -0.09 0.14 -0.04 1.79 1.81 2mssA1 LYS 144 HG2 0.01 -0.04 0.13 -0.04 1.46 1.53 2mssA1 LYS 144 HG3 0.02 0.14 0.13 -0.04 1.46 1.70 2mssA1 LYS 144 HD2 0.03 0.06 0.05 -0.04 1.69 1.79 2mssA1 LYS 144 HD3 0.03 -0.00 0.07 -0.04 1.68 1.74 2mssA1 LYS 144 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 2mssA1 LYS 144 HE3 0.02 -0.00 0.04 -0.04 2.99 3.01 2mssA1 THR 145 H 0.01 0.08 0.10 -0.55 8.28 7.91 2mssA1 THR 145 HA -0.01 0.11 0.34 -0.75 4.39 4.08 2mssA1 THR 145 HB -0.01 -0.35 0.23 -0.04 4.32 4.15 2mssA1 THR 145 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 2mssA1 THR 146 H -0.01 0.09 0.00 -0.55 8.28 7.82 2mssA1 THR 146 HA -0.02 0.22 0.56 -0.75 4.39 4.40 2mssA1 THR 146 HB -0.05 0.00 0.16 -0.04 4.32 4.40 2mssA1 THR 146 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.17 2mssA1 ASN 147 H 0.00 0.10 -1.29 -0.55 8.53 6.80 2mssA1 ASN 147 HA 0.01 0.02 0.26 -0.75 4.76 4.29 2mssA1 ASN 147 HB2 0.02 0.27 -1.09 -0.04 2.88 2.04 2mssA1 ASN 147 HB3 0.03 -0.04 0.24 -0.04 2.79 2.97 2mssA1 ASN 147 HD21 0.03 0.06 -0.01 -0.04 7.03 7.07 2mssA1 ASN 147 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 2mssA1 ARG 148 H 0.00 1.24 0.12 -0.55 8.46 9.28 2mssA1 ARG 148 HA 0.07 0.20 0.59 -0.75 4.34 4.44 2mssA1 ARG 148 HB2 0.04 -0.01 0.03 -0.04 1.90 1.91 2mssA1 ARG 148 HB3 0.06 -0.07 0.10 -0.04 1.80 1.84 2mssA1 ARG 148 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 2mssA1 ARG 148 HG3 0.01 -0.14 -0.50 -0.04 1.67 1.01 2mssA1 ARG 148 HD2 -0.00 -0.06 0.06 -0.04 3.22 3.18 2mssA1 ARG 148 HD3 -0.01 -0.03 0.07 -0.04 3.22 3.21 2mssA1 HIS 149 H 0.10 0.05 -0.07 -0.55 8.41 7.94 2mssA1 HIS 149 HA 0.00 0.03 0.35 -0.75 4.63 4.27 2mssA1 HIS 149 HB2 0.01 -0.08 0.09 -0.04 3.26 3.24 2mssA1 HIS 149 HB3 0.01 0.02 -0.09 -0.04 3.20 3.09 2mssA1 HIS 149 HD2 0.01 0.02 0.03 -0.04 6.97 6.98 2mssA1 HIS 149 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 2mssA1 ARG 150 H 0.08 0.02 -0.61 -0.55 8.46 7.40 2mssA1 ARG 150 HA -0.02 0.19 0.69 -0.75 4.34 4.45 2mssA1 ARG 150 HB2 0.05 -0.04 -0.06 -0.04 1.90 1.81 2mssA1 ARG 150 HB3 0.03 -0.27 0.16 -0.04 1.80 1.68 2mssA1 ARG 150 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.61 2mssA1 ARG 150 HG3 -0.01 0.33 -0.20 -0.04 1.67 1.76 2mssA1 ARG 150 HD2 0.09 -0.11 -0.27 -0.04 3.22 2.88 2mssA1 ARG 150 HD3 0.06 -0.01 -0.09 -0.04 3.22 3.14 2mssA1 GLY 151 H -0.03 0.01 0.06 -0.55 8.43 7.92 2mssA1 GLY 151 HA2 -0.40 0.04 0.47 -0.51 4.01 3.61 2mssA1 GLY 151 HA3 -0.36 0.29 0.88 -0.51 4.01 4.32 2mssA1 PHE 152 H -1.26 0.30 0.32 -0.55 8.34 7.14 2mssA1 PHE 152 HA -0.47 0.28 1.28 -0.75 4.62 4.95 2mssA1 PHE 152 HB2 -0.85 0.10 0.16 -0.04 3.15 2.52 2mssA1 PHE 152 HB3 -0.09 -0.09 0.10 -0.04 3.06 2.94 2mssA1 PHE 152 HD2 -0.30 -0.01 -0.08 -0.04 7.28 6.85 2mssA1 PHE 152 HE2 0.14 -0.01 -0.00 -0.04 7.38 7.47 2mssA1 PHE 152 HZ 0.10 0.00 -0.00 -0.04 7.32 7.38 2mssA1 GLY 153 H -0.59 0.42 0.28 -0.55 8.43 8.00 2mssA1 GLY 153 HA2 -0.31 0.02 0.85 -0.51 4.01 4.06 2mssA1 GLY 153 HA3 -0.29 0.10 0.38 -0.51 4.01 3.69 2mssA1 PHE 154 H 0.03 0.17 -0.24 -0.55 8.34 7.75 2mssA1 PHE 154 HA -0.04 0.31 1.01 -0.75 4.62 5.15 2mssA1 PHE 154 HB2 0.04 -0.12 0.09 -0.04 3.15 3.12 2mssA1 PHE 154 HB3 0.03 0.07 0.05 -0.04 3.06 3.17 2mssA1 PHE 154 HD2 0.12 0.06 -0.04 -0.04 7.28 7.37 2mssA1 PHE 154 HE2 0.32 -0.01 -0.06 -0.04 7.38 7.58 2mssA1 PHE 154 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 2mssA1 VAL 155 H 0.09 0.30 -0.00 -0.55 8.24 8.07 2mssA1 VAL 155 HA 0.17 0.10 0.83 -0.75 4.13 4.48 2mssA1 VAL 155 HB 0.30 -0.04 -0.04 -0.04 2.12 2.30 2mssA1 VAL 155 HG13 0.41 -0.03 0.10 -0.04 0.97 1.40 2mssA1 VAL 155 HG23 0.24 0.01 -0.21 -0.04 0.95 0.94 2mssA1 THR 156 H 0.29 0.31 0.15 -0.55 8.28 8.48 2mssA1 THR 156 HA -0.38 -0.08 0.49 -0.75 4.39 3.67 2mssA1 THR 156 HB 0.04 -0.04 -0.06 -0.04 4.32 4.22 2mssA1 THR 156 HG23 -0.06 0.00 -0.13 -0.04 1.22 0.99 2mssA1 PHE 157 H -1.13 0.27 -0.03 -0.55 8.34 6.90 2mssA1 PHE 157 HA 0.05 0.09 0.85 -0.75 4.62 4.85 2mssA1 PHE 157 HB2 0.06 -0.08 0.01 -0.04 3.15 3.10 2mssA1 PHE 157 HB3 0.08 0.20 -0.12 -0.04 3.06 3.18 2mssA1 PHE 157 HD2 0.05 0.05 -0.19 -0.04 7.28 7.14 2mssA1 PHE 157 HE2 -0.14 -0.01 -0.15 -0.04 7.38 7.04 2mssA1 PHE 157 HZ -0.37 0.07 -0.17 -0.04 7.32 6.81 2mssA1 GLU 158 H 0.08 0.21 0.03 -0.55 8.60 8.37 2mssA1 GLU 158 HA -0.01 0.10 0.28 -0.75 4.29 3.91 2mssA1 GLU 158 HB2 0.05 -0.04 0.13 -0.04 2.09 2.20 2mssA1 GLU 158 HB3 0.04 0.04 -0.02 -0.04 1.99 2.01 2mssA1 GLU 158 HG2 0.01 0.03 0.10 -0.04 2.34 2.43 2mssA1 GLU 158 HG3 0.02 0.02 0.05 -0.04 2.34 2.38 2mssA1 SER 159 H 0.20 -0.21 -1.27 -0.55 8.46 6.64 2mssA1 SER 159 HA 0.10 0.06 0.47 -0.75 4.49 4.37 2mssA1 SER 159 HB2 0.29 -0.08 0.22 -0.04 3.95 4.34 2mssA1 SER 159 HB3 0.16 0.03 0.26 -0.04 3.93 4.35 2mssA1 GLU 160 H 0.06 0.63 0.29 -0.55 8.60 9.03 2mssA1 GLU 160 HA 0.03 0.05 0.31 -0.75 4.29 3.93 2mssA1 GLU 160 HB2 0.01 0.11 0.16 -0.04 2.09 2.33 2mssA1 GLU 160 HB3 0.03 -0.03 0.10 -0.04 1.99 2.04 2mssA1 GLU 160 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.25 2mssA1 GLU 160 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.33 2mssA1 ASP 161 H 0.07 0.11 -0.18 -0.55 8.40 7.85 2mssA1 ASP 161 HA 0.06 0.06 0.34 -0.75 4.63 4.33 2mssA1 ASP 161 HB2 0.06 -0.04 0.10 -0.04 2.71 2.79 2mssA1 ASP 161 HB3 0.06 0.08 0.01 -0.04 2.70 2.82 2mssA1 ILE 162 H 0.15 0.20 -0.30 -0.55 8.25 7.75 2mssA1 ILE 162 HA 0.16 -0.01 0.47 -0.75 4.18 4.04 2mssA1 ILE 162 HB 0.13 0.06 0.22 -0.04 1.89 2.27 2mssA1 ILE 162 HG12 0.20 -0.11 -0.07 -0.04 1.49 1.47 2mssA1 ILE 162 HG13 0.35 -0.14 0.04 -0.04 1.21 1.42 2mssA1 ILE 162 HG23 0.29 0.12 -0.01 -0.04 0.93 1.28 2mssA1 ILE 162 HD13 0.08 -0.01 0.17 -0.04 0.88 1.08 2mssA1 VAL 163 H 0.31 0.34 -0.08 -0.55 8.24 8.26 2mssA1 VAL 163 HA 0.27 -0.03 0.23 -0.75 4.13 3.84 2mssA1 VAL 163 HB 0.03 0.05 0.02 -0.04 2.12 2.18 2mssA1 VAL 163 HG13 -0.10 -0.02 -0.06 -0.04 0.97 0.74 2mssA1 VAL 163 HG23 0.23 -0.04 -0.05 -0.04 0.95 1.04 2mssA1 GLU 164 H 0.10 0.82 -0.41 -0.55 8.60 8.57 2mssA1 GLU 164 HA 0.04 -0.02 0.36 -0.75 4.29 3.92 2mssA1 GLU 164 HB2 0.06 0.03 0.08 -0.04 2.09 2.22 2mssA1 GLU 164 HB3 0.05 0.00 0.10 -0.04 1.99 2.11 2mssA1 GLU 164 HG2 0.03 0.00 0.06 -0.04 2.34 2.39 2mssA1 GLU 164 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.23 2mssA1 LYS 165 H 0.09 0.39 -0.05 -0.55 8.42 8.29 2mssA1 LYS 165 HA 0.06 0.09 0.69 -0.75 4.32 4.40 2mssA1 LYS 165 HB2 0.07 -0.01 0.10 -0.04 1.87 1.98 2mssA1 LYS 165 HB3 0.10 0.05 0.25 -0.04 1.79 2.16 2mssA1 LYS 165 HG2 0.13 0.07 -0.27 -0.04 1.46 1.36 2mssA1 LYS 165 HG3 0.08 -0.04 -0.06 -0.04 1.46 1.40 2mssA1 LYS 165 HD2 0.07 -0.01 0.02 -0.04 1.69 1.74 2mssA1 LYS 165 HD3 0.12 0.01 0.02 -0.04 1.68 1.79 2mssA1 LYS 165 HE2 0.11 0.01 -0.03 -0.04 2.99 3.04 2mssA1 LYS 165 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.97 2mssA1 VAL 166 H 0.15 0.29 0.16 -0.55 8.24 8.29 2mssA1 VAL 166 HA 0.21 -0.03 0.20 -0.75 4.13 3.76 2mssA1 VAL 166 HB 0.23 -0.02 0.09 -0.04 2.12 2.38 2mssA1 VAL 166 HG13 0.08 0.02 -0.34 -0.04 0.97 0.68 2mssA1 VAL 166 HG23 0.13 -0.02 -0.07 -0.04 0.95 0.94 2mssA1 CYS 167 H 0.05 0.07 -1.33 -0.55 8.50 6.74 2mssA1 CYS 167 HA -0.06 -0.11 0.06 -0.75 4.58 3.72 2mssA1 CYS 167 HB2 0.01 -0.21 0.14 -0.04 2.97 2.86 2mssA1 CYS 167 HB3 0.03 0.90 0.27 -0.04 2.97 4.12 2mssA1 GLU 168 H 0.02 0.42 -0.03 -0.55 8.60 8.47 2mssA1 GLU 168 HA 0.04 -0.01 0.54 -0.75 4.29 4.10 2mssA1 GLU 168 HB2 0.03 0.16 0.36 -0.04 2.09 2.61 2mssA1 GLU 168 HB3 0.03 -0.41 0.34 -0.04 1.99 1.91 2mssA1 GLU 168 HG2 0.07 0.03 0.12 -0.04 2.34 2.52 2mssA1 GLU 168 HG3 0.04 -0.00 0.12 -0.04 2.34 2.46 2mssA1 ILE 169 H 0.01 -0.03 0.12 -0.55 8.25 7.80 2mssA1 ILE 169 HA -0.55 -0.06 0.32 -0.75 4.18 3.14 2mssA1 ILE 169 HB -0.05 0.15 -0.37 -0.04 1.89 1.57 2mssA1 ILE 169 HG12 -0.06 -0.01 0.03 -0.04 1.49 1.41 2mssA1 ILE 169 HG13 -0.09 -0.02 0.11 -0.04 1.21 1.16 2mssA1 ILE 169 HG23 -0.17 0.14 0.05 -0.04 0.93 0.92 2mssA1 ILE 169 HD13 0.05 0.00 -0.09 -0.04 0.88 0.81 2mssA1 HIS 170 H -0.41 -0.06 0.15 -0.55 8.41 7.55 2mssA1 HIS 170 HA 0.01 0.15 0.66 -0.75 4.63 4.70 2mssA1 HIS 170 HB2 0.11 -0.04 -0.04 -0.04 3.26 3.25 2mssA1 HIS 170 HB3 0.04 0.09 0.15 -0.04 3.20 3.44 2mssA1 HIS 170 HD2 0.12 0.01 -0.00 -0.04 6.97 7.05 2mssA1 HIS 170 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 2mssA1 PHE 171 H 0.14 -0.05 0.19 -0.55 8.34 8.06 2mssA1 PHE 171 HA 0.09 0.42 0.82 -0.75 4.62 5.19 2mssA1 PHE 171 HB2 0.13 -0.08 0.19 -0.04 3.15 3.34 2mssA1 PHE 171 HB3 0.06 -0.06 0.29 -0.04 3.06 3.32 2mssA1 PHE 171 HD2 0.06 -0.02 -0.01 -0.04 7.28 7.27 2mssA1 PHE 171 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 2mssA1 PHE 171 HZ 0.02 -0.03 0.02 -0.04 7.32 7.29 2mssA1 HIS 172 H -0.00 1.63 0.51 -0.55 8.41 10.00 2mssA1 HIS 172 HA 0.05 -0.01 0.56 -0.75 4.63 4.48 2mssA1 HIS 172 HB2 -0.03 0.27 -0.18 -0.04 3.26 3.30 2mssA1 HIS 172 HB3 -0.08 -0.15 -0.32 -0.04 3.20 2.60 2mssA1 HIS 172 HD2 0.39 -0.08 -0.18 -0.04 6.97 7.07 2mssA1 HIS 172 HE1 0.04 -0.06 -0.06 -0.04 7.75 7.62 2mssA1 GLU 173 H -0.13 0.11 0.02 -0.55 8.60 8.06 2mssA1 GLU 173 HA -0.12 0.32 0.82 -0.75 4.29 4.55 2mssA1 GLU 173 HB2 0.05 0.02 -0.00 -0.04 2.09 2.12 2mssA1 GLU 173 HB3 0.08 -0.04 0.13 -0.04 1.99 2.12 2mssA1 GLU 173 HG2 0.01 -0.05 -0.19 -0.04 2.34 2.08 2mssA1 GLU 173 HG3 0.02 0.05 -0.16 -0.04 2.34 2.21 2mssA1 ILE 174 H -0.26 0.73 0.17 -0.55 8.25 8.34 2mssA1 ILE 174 HA -0.90 0.19 0.77 -0.75 4.18 3.49 2mssA1 ILE 174 HB -0.35 0.09 -0.09 -0.04 1.89 1.49 2mssA1 ILE 174 HG12 -0.26 -0.04 -0.16 -0.04 1.49 0.99 2mssA1 ILE 174 HG13 -0.64 0.06 -0.11 -0.04 1.21 0.48 2mssA1 ILE 174 HG23 -0.18 -0.02 0.10 -0.04 0.93 0.79 2mssA1 ILE 174 HD13 -0.28 0.00 -0.16 -0.04 0.88 0.41 2mssA1 ASN 175 H -0.20 0.29 0.02 -0.55 8.53 8.09 2mssA1 ASN 175 HA -0.00 0.05 0.34 -0.75 4.76 4.40 2mssA1 ASN 175 HB2 -0.07 -0.03 -0.73 -0.04 2.88 2.01 2mssA1 ASN 175 HB3 -0.03 0.06 -0.06 -0.04 2.79 2.72 2mssA1 ASN 175 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 2mssA1 ASN 175 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 2mssA1 ASN 176 H -0.11 1.47 -0.16 -0.55 8.53 9.18 2mssA1 ASN 176 HA -0.03 0.02 0.19 -0.75 4.76 4.19 2mssA1 ASN 176 HB2 -0.01 -0.06 0.18 -0.04 2.88 2.95 2mssA1 ASN 176 HB3 -0.01 0.31 0.15 -0.04 2.79 3.20 2mssA1 ASN 176 HD21 -0.01 -0.02 -0.16 -0.04 7.03 6.80 2mssA1 ASN 176 HD22 -0.01 0.01 -0.11 -0.04 7.74 7.60 2mssA1 LYS 177 H -0.13 0.03 0.12 -0.55 8.42 7.89 2mssA1 LYS 177 HA -0.10 0.20 0.93 -0.75 4.32 4.59 2mssA1 LYS 177 HB2 -0.11 0.07 0.02 -0.04 1.87 1.81 2mssA1 LYS 177 HB3 -0.16 -0.10 0.08 -0.04 1.79 1.57 2mssA1 LYS 177 HG2 -0.08 -0.03 0.19 -0.04 1.46 1.50 2mssA1 LYS 177 HG3 -0.11 -0.01 0.18 -0.04 1.46 1.48 2mssA1 LYS 177 HD2 -0.05 -0.04 0.26 -0.04 1.69 1.82 2mssA1 LYS 177 HD3 -0.05 0.24 -0.04 -0.04 1.68 1.79 2mssA1 LYS 177 HE2 -0.02 -0.02 0.06 -0.04 2.99 2.97 2mssA1 LYS 177 HE3 -0.03 0.00 0.13 -0.04 2.99 3.06 2mssA1 MET 178 H -0.32 0.14 0.18 -0.55 8.47 7.92 2mssA1 MET 178 HA -0.65 0.55 0.60 -0.75 4.52 4.26 2mssA1 MET 178 HB2 -4.70 -0.04 0.19 -0.04 2.15 -2.44 2mssA1 MET 178 HB3 -2.54 -0.03 0.10 -0.04 2.03 -0.49 2mssA1 MET 178 HG2 -0.50 0.04 -0.11 -0.04 2.63 2.02 2mssA1 MET 178 HG3 -0.27 -0.01 0.02 -0.04 2.56 2.26 2mssA1 MET 178 HE3 0.23 0.01 0.04 -0.04 2.10 2.33 2mssA1 VAL 179 H -0.25 -0.19 -0.74 -0.55 8.24 6.51 2mssA1 VAL 179 HA -0.13 -0.03 0.43 -0.75 4.13 3.65 2mssA1 VAL 179 HB -0.09 0.16 0.04 -0.04 2.12 2.19 2mssA1 VAL 179 HG13 -0.15 -0.03 -0.28 -0.04 0.97 0.47 2mssA1 VAL 179 HG23 -0.12 -0.01 -0.35 -0.04 0.95 0.43 2mssA1 GLU 180 H -0.03 0.31 0.39 -0.55 8.60 8.73 2mssA1 GLU 180 HA -0.02 0.62 1.19 -0.75 4.29 5.33 2mssA1 GLU 180 HB2 0.05 0.01 0.13 -0.04 2.09 2.25 2mssA1 GLU 180 HB3 0.04 -0.18 0.18 -0.04 1.99 1.99 2mssA1 GLU 180 HG2 0.04 -0.01 -0.21 -0.04 2.34 2.12 2mssA1 GLU 180 HG3 0.07 0.07 0.29 -0.04 2.34 2.72 2mssA1 CYS 181 H -0.20 0.29 0.18 -0.55 8.50 8.23 2mssA1 CYS 181 HA -0.06 0.09 1.10 -0.75 4.58 4.94 2mssA1 CYS 181 HB2 -1.12 -0.12 -0.05 -0.04 2.97 1.64 2mssA1 CYS 181 HB3 -0.43 0.54 -0.00 -0.04 2.97 3.03 2mssA1 LYS 182 H 0.01 0.49 0.35 -0.55 8.42 8.71 2mssA1 LYS 182 HA -0.02 0.47 0.99 -0.75 4.32 5.00 2mssA1 LYS 182 HB2 0.07 -0.13 -0.03 -0.04 1.87 1.74 2mssA1 LYS 182 HB3 -0.03 -0.06 -0.06 -0.04 1.79 1.61 2mssA1 LYS 182 HG2 -0.00 0.65 0.22 -0.04 1.46 2.29 2mssA1 LYS 182 HG3 0.03 -0.15 -0.43 -0.04 1.46 0.86 2mssA1 LYS 182 HD2 -0.08 -0.11 -0.06 -0.04 1.69 1.40 2mssA1 LYS 182 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 2mssA1 LYS 182 HE2 0.00 0.07 -0.03 -0.04 2.99 2.99 2mssA1 LYS 182 HE3 -0.06 -0.10 -0.10 -0.04 2.99 2.70 2mssA1 LYS 183 H -0.01 0.26 0.13 -0.55 8.42 8.25 2mssA1 LYS 183 HA -0.05 -0.06 0.44 -0.75 4.32 3.90 2mssA1 LYS 183 HB2 -0.02 -0.09 -0.00 -0.04 1.87 1.71 2mssA1 LYS 183 HB3 -0.00 0.16 0.16 -0.04 1.79 2.07 2mssA1 LYS 183 HG2 -0.04 0.00 0.08 -0.04 1.46 1.46 2mssA1 LYS 183 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 2mssA1 LYS 183 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 2mssA1 LYS 183 HD3 -0.03 -0.05 0.15 -0.04 1.68 1.71 2mssA1 LYS 183 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 2mssA1 LYS 183 HE3 -0.01 0.08 0.04 -0.04 2.99 3.06 2mssA1 ALA 184 H 0.03 0.01 0.53 -0.55 8.40 8.42 2mssA1 ALA 184 HA 0.02 0.05 0.13 -0.75 4.34 3.78 2mssA1 ALA 184 HB3 0.23 0.04 -0.21 -0.04 1.41 1.43