============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 11 1.040 -8.744 -12.744 5.174 -99.200 -91.000 TRP6 11 1.020 -6.538 -13.513 5.471 -99.200 -91.000 PHE 29 1.000 -36.135 -0.156 -14.151 -99.200 -91.000 PHE 36 1.000 -33.302 18.041 -10.701 -99.200 -91.000 PHE 37 1.000 -36.879 10.331 -6.768 -99.200 -91.000 TYR 45 0.840 -27.104 -1.757 7.923 -99.200 -91.000 TYR 65 0.840 -37.735 -5.887 -1.043 -99.200 -91.000 PHE 71 1.000 -41.253 16.527 1.173 -99.200 -91.000 PHE 88 1.000 -35.510 3.692 -1.686 -99.200 -91.000 HIS 91 0.900 -28.834 -6.536 -0.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x1wA1 THR 116 HA 0.02 0.04 0.23 -0.75 4.39 3.92 2x1wA1 THR 116 HB 0.01 -0.11 0.14 -0.04 4.32 4.32 2x1wA1 THR 116 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 2x1wA1 GLU 117 H 0.01 0.21 0.12 -0.55 8.60 8.40 2x1wA1 GLU 117 HA 0.01 0.07 0.39 -0.75 4.29 4.01 2x1wA1 GLU 117 HB2 0.01 0.01 0.16 -0.04 2.09 2.22 2x1wA1 GLU 117 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 2x1wA1 GLU 117 HG2 0.01 0.04 0.05 -0.04 2.34 2.39 2x1wA1 GLU 117 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 2x1wA1 ILE 118 H 0.01 0.15 -0.22 -0.55 8.25 7.65 2x1wA1 ILE 118 HA 0.01 0.11 0.59 -0.75 4.18 4.14 2x1wA1 ILE 118 HB 0.01 0.03 0.07 -0.04 1.89 1.96 2x1wA1 ILE 118 HG12 0.03 0.03 -0.45 -0.04 1.49 1.07 2x1wA1 ILE 118 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 2x1wA1 ILE 118 HG23 0.02 -0.00 0.04 -0.04 0.93 0.94 2x1wA1 ILE 118 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 2x1wA1 LEU 119 H 0.03 0.16 -0.18 -0.55 8.37 7.83 2x1wA1 LEU 119 HA 0.07 0.01 0.41 -0.75 4.35 4.09 2x1wA1 LEU 119 HB2 0.03 0.05 0.16 -0.04 1.64 1.85 2x1wA1 LEU 119 HB3 0.04 0.03 -0.04 -0.04 1.64 1.63 2x1wA1 LEU 119 HG 0.04 0.02 0.03 -0.04 1.64 1.69 2x1wA1 LEU 119 HD13 0.08 -0.01 0.04 -0.04 0.93 1.01 2x1wA1 LEU 119 HD23 0.05 0.00 0.00 -0.04 0.89 0.90 2x1wA1 LYS 120 H 0.03 0.52 -0.30 -0.55 8.42 8.11 2x1wA1 LYS 120 HA 0.04 0.02 0.33 -0.75 4.32 3.96 2x1wA1 LYS 120 HB2 0.02 0.15 0.16 -0.04 1.87 2.16 2x1wA1 LYS 120 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.73 2x1wA1 LYS 120 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.42 2x1wA1 LYS 120 HG3 0.02 0.08 -0.08 -0.04 1.46 1.44 2x1wA1 LYS 120 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2x1wA1 LYS 120 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2x1wA1 LYS 120 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.84 2x1wA1 LYS 120 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2x1wA1 SER 121 H 0.03 0.35 -0.12 -0.55 8.46 8.16 2x1wA1 SER 121 HA 0.02 0.05 0.39 -0.75 4.49 4.20 2x1wA1 SER 121 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 2x1wA1 SER 121 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 2x1wA1 ILE 122 H 0.04 0.51 -0.08 -0.55 8.25 8.18 2x1wA1 ILE 122 HA -0.05 0.01 0.41 -0.75 4.18 3.81 2x1wA1 ILE 122 HB 0.14 0.07 0.13 -0.04 1.89 2.19 2x1wA1 ILE 122 HG12 -0.05 -0.04 0.04 -0.04 1.49 1.40 2x1wA1 ILE 122 HG13 0.01 0.22 0.11 -0.04 1.21 1.51 2x1wA1 ILE 122 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.89 2x1wA1 ILE 122 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.77 2x1wA1 ASP 123 H 0.15 0.57 -0.15 -0.55 8.40 8.41 2x1wA1 ASP 123 HA 0.39 -0.01 0.49 -0.75 4.63 4.74 2x1wA1 ASP 123 HB2 0.12 -0.03 0.12 -0.04 2.71 2.89 2x1wA1 ASP 123 HB3 0.09 0.21 0.15 -0.04 2.70 3.12 2x1wA1 ASN 124 H 0.08 0.34 -0.29 -0.55 8.53 8.12 2x1wA1 ASN 124 HA 0.07 0.01 0.57 -0.75 4.76 4.65 2x1wA1 ASN 124 HB2 0.04 0.06 0.15 -0.04 2.88 3.09 2x1wA1 ASN 124 HB3 0.03 0.11 0.15 -0.04 2.79 3.03 2x1wA1 ASN 124 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2x1wA1 ASN 124 HD22 0.01 0.01 -0.07 -0.04 7.74 7.66 2x1wA1 GLU 125 H 0.03 0.51 -0.05 -0.55 8.60 8.54 2x1wA1 GLU 125 HA -0.02 0.02 0.48 -0.75 4.29 4.01 2x1wA1 GLU 125 HB2 -0.17 0.13 0.19 -0.04 2.09 2.19 2x1wA1 GLU 125 HB3 -0.18 -0.03 -0.01 -0.04 1.99 1.72 2x1wA1 GLU 125 HG2 -0.06 0.09 -0.03 -0.04 2.34 2.31 2x1wA1 GLU 125 HG3 -0.11 -0.05 -0.01 -0.04 2.34 2.13 2x1wA1 TRP 126 H 0.19 0.51 -0.06 -0.55 7.97 8.06 2x1wA1 TRP 126 HA 0.00 0.03 0.44 -0.75 4.62 4.34 2x1wA1 TRP 126 HB2 0.00 0.08 0.20 -0.04 3.23 3.46 2x1wA1 TRP 126 HB3 0.00 -0.00 -0.03 -0.04 3.23 3.16 2x1wA1 TRP 126 HD1 0.00 0.02 -0.01 -0.04 7.22 7.19 2x1wA1 TRP 126 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.12 2x1wA1 TRP 126 HE3 0.00 0.05 -0.18 -0.04 7.59 7.42 2x1wA1 TRP 126 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.38 2x1wA1 TRP 126 HZ3 0.00 -0.05 -0.08 -0.04 7.13 6.96 2x1wA1 TRP 126 HH2 -0.00 -0.03 -0.02 -0.04 7.19 7.10 2x1wA1 ARG 127 H 0.21 0.54 -0.11 -0.55 8.46 8.54 2x1wA1 ARG 127 HA 0.11 -0.02 0.30 -0.75 4.34 3.98 2x1wA1 ARG 127 HB2 0.09 0.12 0.18 -0.04 1.90 2.26 2x1wA1 ARG 127 HB3 0.07 0.06 0.13 -0.04 1.80 2.02 2x1wA1 ARG 127 HG2 0.05 0.01 -0.04 -0.04 1.67 1.65 2x1wA1 ARG 127 HG3 0.05 -0.04 0.06 -0.04 1.67 1.69 2x1wA1 ARG 127 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 2x1wA1 ARG 127 HD3 0.04 -0.03 0.00 -0.04 3.22 3.19 2x1wA1 LYS 128 H 0.07 0.48 -0.22 -0.55 8.42 8.19 2x1wA1 LYS 128 HA 0.04 0.03 0.41 -0.75 4.32 4.05 2x1wA1 LYS 128 HB2 0.02 0.09 0.12 -0.04 1.87 2.05 2x1wA1 LYS 128 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 2x1wA1 LYS 128 HG2 0.03 -0.06 0.04 -0.04 1.46 1.43 2x1wA1 LYS 128 HG3 0.03 0.17 0.11 -0.04 1.46 1.73 2x1wA1 LYS 128 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2x1wA1 LYS 128 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2x1wA1 LYS 128 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2x1wA1 LYS 128 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 2x1wA1 THR 129 H 0.07 0.41 -0.40 -0.55 8.28 7.81 2x1wA1 THR 129 HA 0.02 0.16 0.86 -0.75 4.39 4.68 2x1wA1 THR 129 HB 0.00 -0.16 0.19 -0.04 4.32 4.30 2x1wA1 THR 129 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 2x1wA1 GLN 130 H 0.08 0.30 -0.20 -0.55 8.47 8.10 2x1wA1 GLN 130 HA 0.10 0.04 0.44 -0.75 4.36 4.18 2x1wA1 GLN 130 HB2 0.06 -0.12 0.09 -0.04 2.15 2.14 2x1wA1 GLN 130 HB3 0.10 0.07 0.10 -0.04 2.02 2.26 2x1wA1 GLN 130 HG2 0.05 0.16 0.01 -0.04 2.40 2.59 2x1wA1 GLN 130 HG3 0.04 0.10 -0.45 -0.04 2.39 2.04 2x1wA1 GLN 130 HE21 0.03 -0.12 0.03 -0.04 6.97 6.86 2x1wA1 GLN 130 HE22 0.05 0.32 0.12 -0.04 7.69 8.15 2x1wA1 CYS 131 H 0.05 0.05 0.06 -0.55 8.50 8.11 2x1wA1 CYS 131 HA 0.04 0.16 0.27 -0.75 4.58 4.30 2x1wA1 CYS 131 HB2 0.03 -0.03 -0.14 -0.04 2.97 2.79 2x1wA1 CYS 131 HB3 0.03 -0.04 -0.00 -0.04 2.97 2.91 2x1wA1 MET 132 H 0.04 0.55 0.31 -0.55 8.47 8.83 2x1wA1 MET 132 HA 0.04 -0.07 0.30 -0.75 4.52 4.04 2x1wA1 MET 132 HB2 0.04 -0.04 0.10 -0.04 2.15 2.20 2x1wA1 MET 132 HB3 0.04 0.14 -0.15 -0.04 2.03 2.02 2x1wA1 MET 132 HG2 0.05 0.24 -0.17 -0.04 2.63 2.71 2x1wA1 MET 132 HG3 0.06 0.06 -0.34 -0.04 2.56 2.30 2x1wA1 MET 132 HE3 0.04 0.00 -0.03 -0.04 2.10 2.07 2x1wA1 PRO 133 HA 0.13 0.01 0.09 -0.51 4.44 4.16 2x1wA1 PRO 133 HB2 0.12 0.02 -0.12 -0.04 2.28 2.26 2x1wA1 PRO 133 HB3 0.13 0.14 -0.21 -0.04 2.02 2.04 2x1wA1 PRO 133 HG2 0.00 0.13 -0.14 -0.04 2.03 1.97 2x1wA1 PRO 133 HG3 0.05 -0.13 -0.38 -0.04 2.03 1.52 2x1wA1 PRO 133 HD2 0.04 0.16 0.12 -0.04 3.68 3.96 2x1wA1 PRO 133 HD3 0.03 0.03 0.09 -0.04 3.65 3.77 2x1wA1 ARG 134 H 0.11 0.49 0.23 -0.55 8.46 8.73 2x1wA1 ARG 134 HA 0.08 0.13 0.85 -0.75 4.34 4.64 2x1wA1 ARG 134 HB2 -0.00 0.02 0.03 -0.04 1.90 1.91 2x1wA1 ARG 134 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.73 2x1wA1 ARG 134 HG2 0.03 -0.01 -0.08 -0.04 1.67 1.56 2x1wA1 ARG 134 HG3 0.06 0.07 -0.73 -0.04 1.67 1.03 2x1wA1 ARG 134 HD2 0.03 -0.11 -0.09 -0.04 3.22 3.01 2x1wA1 ARG 134 HD3 0.01 -0.08 -0.12 -0.04 3.22 2.99 2x1wA1 GLU 135 H -0.37 0.13 0.12 -0.55 8.60 7.93 2x1wA1 GLU 135 HA -0.66 0.16 0.59 -0.75 4.29 3.62 2x1wA1 GLU 135 HB2 -0.37 -0.02 0.15 -0.04 2.09 1.80 2x1wA1 GLU 135 HB3 -0.27 0.00 -0.06 -0.04 1.99 1.62 2x1wA1 GLU 135 HG2 -0.51 0.04 -0.11 -0.04 2.34 1.72 2x1wA1 GLU 135 HG3 -1.32 -0.02 -0.07 -0.04 2.34 0.89 2x1wA1 VAL 136 H -0.21 0.77 0.50 -0.55 8.24 8.75 2x1wA1 VAL 136 HA -0.11 0.15 0.84 -0.75 4.13 4.27 2x1wA1 VAL 136 HB -0.08 -0.02 0.00 -0.04 2.12 1.98 2x1wA1 VAL 136 HG13 -0.07 0.02 -0.19 -0.04 0.97 0.68 2x1wA1 VAL 136 HG23 -0.11 0.00 -0.08 -0.04 0.95 0.73 2x1wA1 ALA 137 H -0.08 0.17 0.11 -0.55 8.40 8.06 2x1wA1 ALA 137 HA -0.11 0.26 0.91 -0.75 4.34 4.65 2x1wA1 ALA 137 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 2x1wA1 ILE 138 H -0.15 0.67 0.25 -0.55 8.25 8.47 2x1wA1 ILE 138 HA -0.07 0.11 0.75 -0.75 4.18 4.22 2x1wA1 ILE 138 HB -0.22 0.02 0.11 -0.04 1.89 1.76 2x1wA1 ILE 138 HG12 -0.12 0.01 -0.15 -0.04 1.49 1.20 2x1wA1 ILE 138 HG13 -0.09 0.03 -0.07 -0.04 1.21 1.04 2x1wA1 ILE 138 HG23 -0.03 -0.01 -0.28 -0.04 0.93 0.57 2x1wA1 ILE 138 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.69 2x1wA1 ASP 139 H -0.04 0.17 0.14 -0.55 8.40 8.12 2x1wA1 ASP 139 HA -0.04 0.18 0.59 -0.75 4.63 4.60 2x1wA1 ASP 139 HB2 -0.02 0.05 0.08 -0.04 2.71 2.78 2x1wA1 ASP 139 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 2x1wA1 VAL 140 H -0.08 0.76 0.40 -0.55 8.24 8.78 2x1wA1 VAL 140 HA 0.02 0.05 0.16 -0.75 4.13 3.61 2x1wA1 VAL 140 HB -0.44 -0.05 0.11 -0.04 2.12 1.70 2x1wA1 VAL 140 HG13 -0.70 0.01 -0.23 -0.04 0.97 0.01 2x1wA1 VAL 140 HG23 -0.14 0.03 -0.11 -0.04 0.95 0.69 2x1wA1 GLY 141 H -0.02 0.12 -0.01 -0.55 8.43 7.97 2x1wA1 GLY 141 HA2 0.15 0.07 0.21 -0.51 4.01 3.93 2x1wA1 GLY 141 HA3 0.13 0.02 0.22 -0.51 4.01 3.87 2x1wA1 LYS 142 H 0.02 0.06 -0.41 -0.55 8.42 7.53 2x1wA1 LYS 142 HA 0.05 0.04 0.37 -0.75 4.32 4.02 2x1wA1 LYS 142 HB2 0.02 0.06 0.06 -0.04 1.87 1.97 2x1wA1 LYS 142 HB3 0.03 -0.01 0.07 -0.04 1.79 1.83 2x1wA1 LYS 142 HG2 0.02 0.01 0.00 -0.04 1.46 1.46 2x1wA1 LYS 142 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 2x1wA1 LYS 142 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2x1wA1 LYS 142 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2x1wA1 LYS 142 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2x1wA1 LYS 142 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2x1wA1 GLU 143 H 0.04 0.41 -0.29 -0.55 8.60 8.21 2x1wA1 GLU 143 HA 0.10 -0.02 0.60 -0.75 4.29 4.21 2x1wA1 GLU 143 HB2 0.10 0.14 0.19 -0.04 2.09 2.48 2x1wA1 GLU 143 HB3 0.11 -0.05 0.16 -0.04 1.99 2.17 2x1wA1 GLU 143 HG2 0.06 -0.06 -0.03 -0.04 2.34 2.28 2x1wA1 GLU 143 HG3 0.07 0.03 -0.07 -0.04 2.34 2.34 2x1wA1 PHE 144 H 0.16 0.68 -0.25 -0.55 8.34 8.38 2x1wA1 PHE 144 HA 0.02 -0.09 0.42 -0.75 4.62 4.22 2x1wA1 PHE 144 HB2 0.01 -0.01 0.02 -0.04 3.15 3.13 2x1wA1 PHE 144 HB3 0.01 0.06 -0.31 -0.04 3.06 2.78 2x1wA1 PHE 144 HD2 0.01 0.00 0.00 -0.04 7.28 7.25 2x1wA1 PHE 144 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 2x1wA1 PHE 144 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 2x1wA1 GLY 145 H -0.32 0.07 0.14 -0.55 8.43 7.78 2x1wA1 GLY 145 HA2 -0.57 -0.03 0.29 -0.51 4.01 3.19 2x1wA1 GLY 145 HA3 -0.72 0.09 0.30 -0.51 4.01 3.17 2x1wA1 VAL 146 H -0.05 0.06 -0.19 -0.55 8.24 7.51 2x1wA1 VAL 146 HA 0.05 0.10 0.58 -0.75 4.13 4.11 2x1wA1 VAL 146 HB 0.07 0.05 0.02 -0.04 2.12 2.22 2x1wA1 VAL 146 HG13 0.16 -0.04 -0.23 -0.04 0.97 0.81 2x1wA1 VAL 146 HG23 0.19 -0.01 -0.17 -0.04 0.95 0.92 2x1wA1 ALA 147 H 0.02 0.15 0.14 -0.55 8.40 8.17 2x1wA1 ALA 147 HA -0.01 0.04 0.47 -0.75 4.34 4.09 2x1wA1 ALA 147 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 2x1wA1 THR 148 H 0.00 0.14 0.19 -0.55 8.28 8.06 2x1wA1 THR 148 HA 0.00 0.12 0.27 -0.75 4.39 4.03 2x1wA1 THR 148 HB 0.01 0.02 0.12 -0.04 4.32 4.42 2x1wA1 THR 148 HG23 0.01 0.00 0.10 -0.04 1.22 1.29 2x1wA1 ASN 149 H 0.01 -0.04 -0.66 -0.55 8.53 7.29 2x1wA1 ASN 149 HA 0.07 0.22 0.82 -0.75 4.76 5.12 2x1wA1 ASN 149 HB2 0.03 0.02 0.25 -0.04 2.88 3.14 2x1wA1 ASN 149 HB3 0.02 -0.03 0.02 -0.04 2.79 2.76 2x1wA1 ASN 149 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.97 2x1wA1 ASN 149 HD22 0.00 0.24 0.16 -0.04 7.74 8.11 2x1wA1 THR 150 H 0.00 0.55 -0.16 -0.55 8.28 8.12 2x1wA1 THR 150 HA 0.03 0.39 1.19 -0.75 4.39 5.24 2x1wA1 THR 150 HB -0.12 0.03 0.06 -0.04 4.32 4.26 2x1wA1 THR 150 HG23 -0.69 -0.02 -0.31 -0.04 1.22 0.16 2x1wA1 PHE 151 H 0.22 0.81 0.31 -0.55 8.34 9.13 2x1wA1 PHE 151 HA -0.01 0.09 0.73 -0.75 4.62 4.67 2x1wA1 PHE 151 HB2 -0.05 -0.03 0.09 -0.04 3.15 3.12 2x1wA1 PHE 151 HB3 0.00 0.02 -0.05 -0.04 3.06 2.99 2x1wA1 PHE 151 HD2 -0.01 -0.01 -0.26 -0.04 7.28 6.95 2x1wA1 PHE 151 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 2x1wA1 PHE 151 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 2x1wA1 PHE 152 H 0.23 0.11 0.10 -0.55 8.34 8.23 2x1wA1 PHE 152 HA 0.12 0.29 1.11 -0.75 4.62 5.38 2x1wA1 PHE 152 HB2 0.06 -0.14 0.11 -0.04 3.15 3.14 2x1wA1 PHE 152 HB3 0.08 0.21 -0.07 -0.04 3.06 3.23 2x1wA1 PHE 152 HD2 0.06 0.00 -0.11 -0.04 7.28 7.19 2x1wA1 PHE 152 HE2 0.03 0.01 -0.17 -0.04 7.38 7.21 2x1wA1 PHE 152 HZ 0.02 0.01 -0.14 -0.04 7.32 7.17 2x1wA1 LYS 153 H 0.25 0.82 0.21 -0.55 8.42 9.15 2x1wA1 LYS 153 HA 0.15 0.01 0.70 -0.75 4.32 4.43 2x1wA1 LYS 153 HB2 0.19 -0.02 0.09 -0.04 1.87 2.09 2x1wA1 LYS 153 HB3 0.13 -0.00 0.03 -0.04 1.79 1.90 2x1wA1 LYS 153 HG2 0.13 -0.05 -0.46 -0.04 1.46 1.04 2x1wA1 LYS 153 HG3 0.07 -0.01 -0.10 -0.04 1.46 1.37 2x1wA1 LYS 153 HD2 0.09 -0.03 0.02 -0.04 1.69 1.73 2x1wA1 LYS 153 HD3 0.14 0.23 -0.01 -0.04 1.68 2.00 2x1wA1 LYS 153 HE2 0.15 -0.02 -0.14 -0.04 2.99 2.94 2x1wA1 LYS 153 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.93 2x1wA1 PRO 154 HA 0.10 0.09 0.39 -0.51 4.44 4.51 2x1wA1 PRO 154 HB2 0.02 0.10 0.02 -0.04 2.28 2.38 2x1wA1 PRO 154 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 2x1wA1 PRO 154 HG2 0.02 0.09 0.14 -0.04 2.03 2.24 2x1wA1 PRO 154 HG3 0.06 0.01 0.12 -0.04 2.03 2.17 2x1wA1 PRO 154 HD2 0.07 0.07 0.18 -0.04 3.68 3.96 2x1wA1 PRO 154 HD3 0.10 0.13 0.60 -0.04 3.65 4.44 2x1wA1 PRO 155 HA 0.15 0.07 0.42 -0.51 4.44 4.57 2x1wA1 PRO 155 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.24 2x1wA1 PRO 155 HB3 0.07 -0.00 0.16 -0.04 2.02 2.20 2x1wA1 PRO 155 HG2 0.05 0.02 0.10 -0.04 2.03 2.15 2x1wA1 PRO 155 HG3 0.09 0.11 0.16 -0.04 2.03 2.35 2x1wA1 PRO 155 HD2 0.04 0.07 0.20 -0.04 3.68 3.95 2x1wA1 PRO 155 HD3 0.07 0.09 0.27 -0.04 3.65 4.04 2x1wA1 CYS 156 H -0.00 0.11 -0.26 -0.55 8.50 7.80 2x1wA1 CYS 156 HA -0.10 0.28 1.12 -0.75 4.58 5.12 2x1wA1 CYS 156 HB2 -0.05 -0.04 -0.12 -0.04 2.97 2.71 2x1wA1 CYS 156 HB3 -0.09 0.01 -0.22 -0.04 2.97 2.64 2x1wA1 VAL 157 H -0.24 0.50 0.29 -0.55 8.24 8.24 2x1wA1 VAL 157 HA -0.17 0.18 0.89 -0.75 4.13 4.28 2x1wA1 VAL 157 HB -0.40 0.06 -0.05 -0.04 2.12 1.69 2x1wA1 VAL 157 HG13 -0.32 0.01 -0.20 -0.04 0.97 0.42 2x1wA1 VAL 157 HG23 -1.14 0.00 -0.07 -0.04 0.95 -0.30 2x1wA1 SER 158 H -0.13 0.16 0.14 -0.55 8.46 8.09 2x1wA1 SER 158 HA -0.14 0.30 0.93 -0.75 4.49 4.84 2x1wA1 SER 158 HB2 -0.08 -0.03 0.06 -0.04 3.95 3.86 2x1wA1 SER 158 HB3 -0.07 -0.02 0.17 -0.04 3.93 3.97 2x1wA1 VAL 159 H -0.15 0.49 0.36 -0.55 8.24 8.39 2x1wA1 VAL 159 HA -0.01 0.14 0.61 -0.75 4.13 4.11 2x1wA1 VAL 159 HB -0.04 0.05 0.15 -0.04 2.12 2.24 2x1wA1 VAL 159 HG13 -0.10 -0.02 -0.28 -0.04 0.97 0.53 2x1wA1 VAL 159 HG23 -0.12 -0.00 -0.17 -0.04 0.95 0.61 2x1wA1 TYR 160 H 0.15 0.15 0.15 -0.55 8.29 8.19 2x1wA1 TYR 160 HA -0.05 0.29 0.66 -0.75 4.56 4.70 2x1wA1 TYR 160 HB2 -0.04 -0.02 0.07 -0.04 3.06 3.03 2x1wA1 TYR 160 HB3 -0.02 0.04 -0.15 -0.04 2.98 2.81 2x1wA1 TYR 160 HD2 -0.02 -0.01 -0.35 -0.04 7.15 6.72 2x1wA1 TYR 160 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 2x1wA1 ARG 161 H -0.03 0.87 0.36 -0.55 8.46 9.12 2x1wA1 ARG 161 HA -0.22 0.03 0.83 -0.75 4.34 4.22 2x1wA1 ARG 161 HB2 -0.06 0.04 0.01 -0.04 1.90 1.85 2x1wA1 ARG 161 HB3 -0.03 0.06 0.01 -0.04 1.80 1.80 2x1wA1 ARG 161 HG2 -0.18 -0.02 -0.47 -0.04 1.67 0.95 2x1wA1 ARG 161 HG3 -0.12 -0.01 -0.09 -0.04 1.67 1.40 2x1wA1 ARG 161 HD2 -0.33 -0.02 0.02 -0.04 3.22 2.86 2x1wA1 ARG 161 HD3 -1.25 -0.09 0.17 -0.04 3.22 2.01 2x1wA1 CYS 162 H 0.65 0.05 0.05 -0.55 8.50 8.71 2x1wA1 CYS 162 HA 0.11 0.13 0.24 -0.75 4.58 4.31 2x1wA1 CYS 162 HB2 0.12 -0.03 -0.04 -0.04 2.97 2.98 2x1wA1 CYS 162 HB3 0.05 0.05 -0.42 -0.04 2.97 2.61 2x1wA1 GLY 163 H 0.06 0.63 0.33 -0.55 8.43 8.90 2x1wA1 GLY 163 HA2 0.03 0.07 0.58 -0.51 4.01 4.18 2x1wA1 GLY 163 HA3 0.03 0.03 0.30 -0.51 4.01 3.86 2x1wA1 GLY 164 H 0.02 0.15 0.19 -0.55 8.43 8.24 2x1wA1 GLY 164 HA2 0.02 0.04 0.27 -0.51 4.01 3.84 2x1wA1 GLY 164 HA3 0.03 0.33 0.54 -0.51 4.01 4.40 2x1wA1 CYS 165 H 0.04 0.90 0.27 -0.55 8.50 9.16 2x1wA1 CYS 165 HA 0.03 0.11 1.11 -0.75 4.58 5.07 2x1wA1 CYS 165 HB2 0.03 0.03 0.08 -0.04 2.97 3.07 2x1wA1 CYS 165 HB3 0.02 0.07 0.03 -0.04 2.97 3.05 2x1wA1 CYS 166 H 0.04 0.15 0.19 -0.55 8.50 8.33 2x1wA1 CYS 166 HA 0.06 0.08 0.73 -0.75 4.58 4.70 2x1wA1 CYS 166 HB2 0.03 0.27 0.06 -0.04 2.97 3.29 2x1wA1 CYS 166 HB3 0.03 -0.14 0.04 -0.04 2.97 2.86 2x1wA1 ASN 167 H 0.06 0.07 0.14 -0.55 8.53 8.26 2x1wA1 ASN 167 HA 0.12 0.21 0.58 -0.75 4.76 4.92 2x1wA1 ASN 167 HB2 0.07 -0.03 0.06 -0.04 2.88 2.94 2x1wA1 ASN 167 HB3 0.15 -0.00 0.11 -0.04 2.79 3.00 2x1wA1 ASN 167 HD21 0.07 0.04 -0.00 -0.04 7.03 7.11 2x1wA1 ASN 167 HD22 0.02 -0.03 0.02 -0.04 7.74 7.72 2x1wA1 SER 168 H 0.04 0.01 -0.05 -0.55 8.46 7.91 2x1wA1 SER 168 HA 0.03 0.19 0.80 -0.75 4.49 4.76 2x1wA1 SER 168 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 2x1wA1 SER 168 HB3 0.02 0.10 0.09 -0.04 3.93 4.09 2x1wA1 GLU 169 H 0.02 0.12 0.12 -0.55 8.60 8.32 2x1wA1 GLU 169 HA 0.02 0.22 0.74 -0.75 4.29 4.50 2x1wA1 GLU 169 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 2x1wA1 GLU 169 HB3 0.01 -0.00 0.12 -0.04 1.99 2.07 2x1wA1 GLU 169 HG2 0.02 0.07 -0.09 -0.04 2.34 2.30 2x1wA1 GLU 169 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 2x1wA1 GLY 170 H 0.01 0.19 0.11 -0.55 8.43 8.20 2x1wA1 GLY 170 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2x1wA1 GLY 170 HA3 0.01 0.07 0.42 -0.51 4.01 4.00 2x1wA1 LEU 171 H 0.01 0.09 -1.17 -0.55 8.37 6.75 2x1wA1 LEU 171 HA 0.01 0.23 0.70 -0.75 4.35 4.53 2x1wA1 LEU 171 HB2 0.02 0.02 -0.22 -0.04 1.64 1.42 2x1wA1 LEU 171 HB3 0.01 -0.07 -0.27 -0.04 1.64 1.28 2x1wA1 LEU 171 HG 0.01 -0.01 -0.44 -0.04 1.64 1.15 2x1wA1 LEU 171 HD13 0.01 0.06 -0.31 -0.04 0.93 0.65 2x1wA1 LEU 171 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 2x1wA1 GLN 172 H 0.01 0.91 0.31 -0.55 8.47 9.15 2x1wA1 GLN 172 HA 0.01 0.11 0.87 -0.75 4.36 4.59 2x1wA1 GLN 172 HB2 0.01 -0.03 -0.23 -0.04 2.15 1.85 2x1wA1 GLN 172 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 2x1wA1 GLN 172 HG2 0.01 0.11 -0.21 -0.04 2.40 2.27 2x1wA1 GLN 172 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 2x1wA1 GLN 172 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 2x1wA1 GLN 172 HE22 0.01 0.06 -0.03 -0.04 7.69 7.69 2x1wA1 CYS 173 H 0.02 0.18 0.08 -0.55 8.50 8.23 2x1wA1 CYS 173 HA 0.01 0.03 0.36 -0.75 4.58 4.22 2x1wA1 CYS 173 HB2 0.02 -0.00 -0.16 -0.04 2.97 2.79 2x1wA1 CYS 173 HB3 0.02 0.06 -0.02 -0.04 2.97 2.99 2x1wA1 MET 174 H -0.01 0.51 0.32 -0.55 8.47 8.74 2x1wA1 MET 174 HA -0.03 0.19 0.97 -0.75 4.52 4.89 2x1wA1 MET 174 HB2 -0.03 0.04 0.07 -0.04 2.15 2.19 2x1wA1 MET 174 HB3 -0.05 0.01 0.08 -0.04 2.03 2.02 2x1wA1 MET 174 HG2 -0.01 0.03 -0.20 -0.04 2.63 2.42 2x1wA1 MET 174 HG3 -0.01 0.09 -0.42 -0.04 2.56 2.18 2x1wA1 MET 174 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.01 2x1wA1 ASN 175 H -0.21 0.14 0.17 -0.55 8.53 8.09 2x1wA1 ASN 175 HA -0.14 0.23 0.88 -0.75 4.76 4.97 2x1wA1 ASN 175 HB2 -0.40 -0.01 0.10 -0.04 2.88 2.54 2x1wA1 ASN 175 HB3 -1.03 -0.06 0.13 -0.04 2.79 1.79 2x1wA1 ASN 175 HD21 -0.15 0.03 -0.08 -0.04 7.03 6.79 2x1wA1 ASN 175 HD22 -0.23 -0.04 -0.24 -0.04 7.74 7.19 2x1wA1 THR 176 H -0.07 0.60 0.34 -0.55 8.28 8.60 2x1wA1 THR 176 HA -0.05 0.20 0.85 -0.75 4.39 4.64 2x1wA1 THR 176 HB -0.02 -0.01 0.04 -0.04 4.32 4.29 2x1wA1 THR 176 HG23 -0.03 0.01 -0.20 -0.04 1.22 0.96 2x1wA1 SER 177 H -0.06 0.16 0.19 -0.55 8.46 8.20 2x1wA1 SER 177 HA -0.01 0.14 0.46 -0.75 4.49 4.32 2x1wA1 SER 177 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 2x1wA1 SER 177 HB3 -0.01 0.13 -0.19 -0.04 3.93 3.81 2x1wA1 THR 178 H 0.01 0.28 0.12 -0.55 8.28 8.14 2x1wA1 THR 178 HA -0.02 0.12 1.13 -0.75 4.39 4.86 2x1wA1 THR 178 HB -0.09 0.01 -0.01 -0.04 4.32 4.19 2x1wA1 THR 178 HG23 -0.27 0.12 -0.16 -0.04 1.22 0.87 2x1wA1 SER 179 H -0.06 0.48 0.24 -0.55 8.46 8.57 2x1wA1 SER 179 HA 0.04 0.14 0.82 -0.75 4.49 4.74 2x1wA1 SER 179 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2x1wA1 SER 179 HB3 -0.03 0.10 0.10 -0.04 3.93 4.05 2x1wA1 TYR 180 H 0.16 0.21 0.15 -0.55 8.29 8.26 2x1wA1 TYR 180 HA 0.05 0.26 0.93 -0.75 4.56 5.05 2x1wA1 TYR 180 HB2 0.02 -0.03 0.01 -0.04 3.06 3.02 2x1wA1 TYR 180 HB3 0.01 0.01 -0.16 -0.04 2.98 2.80 2x1wA1 TYR 180 HD2 0.02 -0.00 -0.34 -0.04 7.15 6.78 2x1wA1 TYR 180 HE2 0.03 0.01 -0.12 -0.04 6.85 6.73 2x1wA1 LEU 181 H 0.15 0.64 0.22 -0.55 8.37 8.83 2x1wA1 LEU 181 HA 0.09 0.14 0.96 -0.75 4.35 4.79 2x1wA1 LEU 181 HB2 0.13 -0.00 0.10 -0.04 1.64 1.84 2x1wA1 LEU 181 HB3 0.09 0.10 -0.05 -0.04 1.64 1.74 2x1wA1 LEU 181 HG 0.05 -0.04 -0.16 -0.04 1.64 1.45 2x1wA1 LEU 181 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 2x1wA1 LEU 181 HD23 0.04 0.03 -0.09 -0.04 0.89 0.83 2x1wA1 SER 182 H 0.07 0.15 0.16 -0.55 8.46 8.29 2x1wA1 SER 182 HA 0.05 0.17 0.73 -0.75 4.49 4.70 2x1wA1 SER 182 HB2 0.04 -0.03 0.15 -0.04 3.95 4.07 2x1wA1 SER 182 HB3 0.03 0.01 -0.06 -0.04 3.93 3.86 2x1wA1 LYS 183 H 0.11 0.68 0.38 -0.55 8.42 9.05 2x1wA1 LYS 183 HA 0.06 0.12 0.77 -0.75 4.32 4.52 2x1wA1 LYS 183 HB2 0.34 0.03 0.04 -0.04 1.87 2.25 2x1wA1 LYS 183 HB3 0.08 0.02 -0.00 -0.04 1.79 1.85 2x1wA1 LYS 183 HG2 0.05 0.03 0.01 -0.04 1.46 1.51 2x1wA1 LYS 183 HG3 0.16 -0.02 -0.48 -0.04 1.46 1.07 2x1wA1 LYS 183 HD2 -0.13 -0.02 -0.10 -0.04 1.69 1.40 2x1wA1 LYS 183 HD3 -0.08 -0.03 -0.02 -0.04 1.68 1.50 2x1wA1 LYS 183 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.86 2x1wA1 LYS 183 HE3 -0.11 0.09 -0.07 -0.04 2.99 2.86 2x1wA1 THR 184 H 0.01 0.20 0.17 -0.55 8.28 8.11 2x1wA1 THR 184 HA -0.01 0.34 1.21 -0.75 4.39 5.18 2x1wA1 THR 184 HB -0.05 -0.05 0.13 -0.04 4.32 4.31 2x1wA1 THR 184 HG23 -0.17 0.01 -0.15 -0.04 1.22 0.86 2x1wA1 LEU 185 H -0.02 0.48 0.30 -0.55 8.37 8.59 2x1wA1 LEU 185 HA -0.18 0.12 0.56 -0.75 4.35 4.10 2x1wA1 LEU 185 HB2 0.13 0.10 0.13 -0.04 1.64 1.96 2x1wA1 LEU 185 HB3 0.04 0.03 0.22 -0.04 1.64 1.89 2x1wA1 LEU 185 HG 0.08 -0.11 -0.41 -0.04 1.64 1.16 2x1wA1 LEU 185 HD13 0.22 0.01 -0.16 -0.04 0.93 0.95 2x1wA1 LEU 185 HD23 0.04 0.03 -0.19 -0.04 0.89 0.73 2x1wA1 PHE 186 H 0.19 0.73 0.37 -0.55 8.34 9.07 2x1wA1 PHE 186 HA 0.06 0.26 0.93 -0.75 4.62 5.13 2x1wA1 PHE 186 HB2 0.05 0.09 0.13 -0.04 3.15 3.38 2x1wA1 PHE 186 HB3 0.03 -0.07 -0.11 -0.04 3.06 2.87 2x1wA1 PHE 186 HD2 0.03 0.00 -0.38 -0.04 7.28 6.90 2x1wA1 PHE 186 HE2 0.02 -0.00 -0.08 -0.04 7.38 7.28 2x1wA1 PHE 186 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.21 2x1wA1 GLU 187 H 0.20 0.56 0.28 -0.55 8.60 9.09 2x1wA1 GLU 187 HA -0.10 0.25 1.11 -0.75 4.29 4.79 2x1wA1 GLU 187 HB2 -0.25 -0.00 -0.06 -0.04 2.09 1.74 2x1wA1 GLU 187 HB3 0.01 0.08 0.09 -0.04 1.99 2.13 2x1wA1 GLU 187 HG2 -0.07 -0.08 -0.34 -0.04 2.34 1.81 2x1wA1 GLU 187 HG3 -0.28 0.06 -0.20 -0.04 2.34 1.88 2x1wA1 ILE 188 H -0.02 0.59 0.28 -0.55 8.25 8.55 2x1wA1 ILE 188 HA -0.03 0.09 0.88 -0.75 4.18 4.37 2x1wA1 ILE 188 HB -0.02 -0.07 0.11 -0.04 1.89 1.87 2x1wA1 ILE 188 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.39 2x1wA1 ILE 188 HG13 0.02 -0.05 -0.12 -0.04 1.21 1.01 2x1wA1 ILE 188 HG23 -0.14 0.05 -0.05 -0.04 0.93 0.74 2x1wA1 ILE 188 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.72 2x1wA1 THR 189 H -0.04 0.16 0.14 -0.55 8.28 7.99 2x1wA1 THR 189 HA -0.00 0.34 0.85 -0.75 4.39 4.82 2x1wA1 THR 189 HB -0.02 0.03 -0.06 -0.04 4.32 4.23 2x1wA1 THR 189 HG23 -0.02 -0.03 0.00 -0.04 1.22 1.14 2x1wA1 VAL 190 H 0.00 0.25 0.22 -0.55 8.24 8.17 2x1wA1 VAL 190 HA -0.03 -0.03 0.58 -0.75 4.13 3.90 2x1wA1 VAL 190 HB 0.04 0.05 0.06 -0.04 2.12 2.24 2x1wA1 VAL 190 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 2x1wA1 VAL 190 HG23 -0.06 -0.00 -0.23 -0.04 0.95 0.62 2x1wA1 PRO 191 HA -0.03 0.09 0.34 -0.51 4.44 4.33 2x1wA1 PRO 191 HB2 -0.02 0.04 -0.13 -0.04 2.28 2.13 2x1wA1 PRO 191 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 2x1wA1 PRO 191 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 2x1wA1 PRO 191 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 2x1wA1 PRO 191 HD2 -0.01 0.03 0.10 -0.04 3.68 3.76 2x1wA1 PRO 191 HD3 -0.00 0.19 0.60 -0.04 3.65 4.40 2x1wA1 LEU 192 H -0.04 0.13 0.08 -0.55 8.37 7.99 2x1wA1 LEU 192 HA -0.05 0.23 0.52 -0.75 4.35 4.29 2x1wA1 LEU 192 HB2 -0.04 -0.03 0.19 -0.04 1.64 1.71 2x1wA1 LEU 192 HB3 -0.05 0.07 0.13 -0.04 1.64 1.75 2x1wA1 LEU 192 HG -0.07 -0.01 0.06 -0.04 1.64 1.58 2x1wA1 LEU 192 HD13 -0.12 0.03 0.02 -0.04 0.93 0.83 2x1wA1 LEU 192 HD23 -0.06 -0.05 0.09 -0.04 0.89 0.83 2x1wA1 SER 193 H -0.03 0.72 -0.14 -0.55 8.46 8.47 2x1wA1 SER 193 HA -0.02 0.03 0.49 -0.75 4.49 4.24 2x1wA1 SER 193 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 2x1wA1 SER 193 HB3 -0.02 0.01 0.09 -0.04 3.93 3.98 2x1wA1 GLN 194 H -0.02 0.11 0.03 -0.55 8.47 8.05 2x1wA1 GLN 194 HA -0.02 0.19 0.83 -0.75 4.36 4.60 2x1wA1 GLN 194 HB2 -0.01 -0.07 -0.04 -0.04 2.15 1.99 2x1wA1 GLN 194 HB3 -0.01 0.13 -0.01 -0.04 2.02 2.09 2x1wA1 GLN 194 HG2 -0.00 0.02 0.03 -0.04 2.40 2.41 2x1wA1 GLN 194 HG3 -0.01 -0.20 0.15 -0.04 2.39 2.29 2x1wA1 GLN 194 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 2x1wA1 GLN 194 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 2x1wA1 GLY 195 H -0.02 0.08 0.10 -0.55 8.43 8.04 2x1wA1 GLY 195 HA2 -0.05 0.14 0.68 -0.51 4.01 4.27 2x1wA1 GLY 195 HA3 -0.05 0.02 0.31 -0.51 4.01 3.79 2x1wA1 PRO 196 HA 0.01 0.19 0.34 -0.51 4.44 4.46 2x1wA1 PRO 196 HB2 -0.37 0.01 -0.02 -0.04 2.28 1.86 2x1wA1 PRO 196 HB3 -0.04 -0.01 -0.09 -0.04 2.02 1.83 2x1wA1 PRO 196 HG2 -0.21 0.02 0.04 -0.04 2.03 1.85 2x1wA1 PRO 196 HG3 -0.10 0.03 0.04 -0.04 2.03 1.97 2x1wA1 PRO 196 HD2 -0.13 0.08 0.16 -0.04 3.68 3.75 2x1wA1 PRO 196 HD3 -0.09 0.12 0.21 -0.04 3.65 3.86 2x1wA1 LYS 197 H 0.09 0.43 0.35 -0.55 8.42 8.74 2x1wA1 LYS 197 HA 0.18 0.20 0.95 -0.75 4.32 4.89 2x1wA1 LYS 197 HB2 0.07 0.07 0.01 -0.04 1.87 1.98 2x1wA1 LYS 197 HB3 0.06 -0.01 0.09 -0.04 1.79 1.88 2x1wA1 LYS 197 HG2 0.03 0.10 0.18 -0.04 1.46 1.73 2x1wA1 LYS 197 HG3 0.04 -0.03 0.12 -0.04 1.46 1.54 2x1wA1 LYS 197 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2x1wA1 LYS 197 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2x1wA1 LYS 197 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.89 2x1wA1 LYS 197 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2x1wA1 PRO 198 HA -0.20 0.26 0.63 -0.51 4.44 4.61 2x1wA1 PRO 198 HB2 -0.02 -0.02 0.03 -0.04 2.28 2.22 2x1wA1 PRO 198 HB3 -0.21 0.03 0.04 -0.04 2.02 1.84 2x1wA1 PRO 198 HG2 0.10 0.01 0.08 -0.04 2.03 2.18 2x1wA1 PRO 198 HG3 0.35 0.05 0.04 -0.04 2.03 2.43 2x1wA1 PRO 198 HD2 0.10 0.08 0.23 -0.04 3.68 4.05 2x1wA1 PRO 198 HD3 0.23 0.19 0.28 -0.04 3.65 4.31 2x1wA1 VAL 199 H -0.04 0.74 0.42 -0.55 8.24 8.82 2x1wA1 VAL 199 HA 0.02 0.13 0.90 -0.75 4.13 4.43 2x1wA1 VAL 199 HB 0.09 0.02 -0.07 -0.04 2.12 2.13 2x1wA1 VAL 199 HG13 0.06 0.01 -0.18 -0.04 0.97 0.83 2x1wA1 VAL 199 HG23 0.21 -0.00 -0.11 -0.04 0.95 1.00 2x1wA1 THR 200 H 0.01 0.17 0.15 -0.55 8.28 8.06 2x1wA1 THR 200 HA 0.01 0.29 1.09 -0.75 4.39 5.02 2x1wA1 THR 200 HB -0.01 -0.03 0.12 -0.04 4.32 4.37 2x1wA1 THR 200 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 2x1wA1 ILE 201 H 0.01 0.67 0.36 -0.55 8.25 8.74 2x1wA1 ILE 201 HA -0.14 0.14 0.90 -0.75 4.18 4.33 2x1wA1 ILE 201 HB -0.18 -0.01 -0.04 -0.04 1.89 1.63 2x1wA1 ILE 201 HG12 -0.05 0.09 -0.29 -0.04 1.49 1.21 2x1wA1 ILE 201 HG13 0.03 -0.06 -0.55 -0.04 1.21 0.59 2x1wA1 ILE 201 HG23 -0.66 0.02 -0.13 -0.04 0.93 0.12 2x1wA1 ILE 201 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.66 2x1wA1 SER 202 H -0.23 0.18 0.14 -0.55 8.46 7.99 2x1wA1 SER 202 HA -0.03 0.40 1.02 -0.75 4.49 5.13 2x1wA1 SER 202 HB2 -0.09 -0.01 0.06 -0.04 3.95 3.88 2x1wA1 SER 202 HB3 0.06 -0.02 -0.17 -0.04 3.93 3.76 2x1wA1 PHE 203 H 0.22 0.56 0.28 -0.55 8.34 8.84 2x1wA1 PHE 203 HA 0.07 0.18 0.96 -0.75 4.62 5.07 2x1wA1 PHE 203 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 2x1wA1 PHE 203 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.02 2x1wA1 PHE 203 HD2 -0.02 0.05 -0.07 -0.04 7.28 7.20 2x1wA1 PHE 203 HE2 -0.09 0.02 -0.12 -0.04 7.38 7.15 2x1wA1 PHE 203 HZ -0.17 -0.01 -0.16 -0.04 7.32 6.95 2x1wA1 ALA 204 H 0.14 0.14 0.14 -0.55 8.40 8.27 2x1wA1 ALA 204 HA -0.51 0.13 0.58 -0.75 4.34 3.79 2x1wA1 ALA 204 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.40 2x1wA1 ASN 205 H -0.26 0.74 0.27 -0.55 8.53 8.73 2x1wA1 ASN 205 HA -0.07 0.22 0.92 -0.75 4.76 5.07 2x1wA1 ASN 205 HB2 -0.00 0.03 -0.07 -0.04 2.88 2.80 2x1wA1 ASN 205 HB3 -0.04 -0.08 0.04 -0.04 2.79 2.67 2x1wA1 ASN 205 HD21 -0.06 0.02 -0.07 -0.04 7.03 6.88 2x1wA1 ASN 205 HD22 -0.03 -0.10 -0.05 -0.04 7.74 7.52 2x1wA1 HIS 206 H -0.18 0.41 0.14 -0.55 8.41 8.24 2x1wA1 HIS 206 HA -0.06 0.03 0.56 -0.75 4.63 4.41 2x1wA1 HIS 206 HB2 0.02 -0.02 -0.03 -0.04 3.26 3.20 2x1wA1 HIS 206 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 2x1wA1 HIS 206 HD2 -0.08 -0.03 -0.08 -0.04 6.97 6.74 2x1wA1 HIS 206 HE1 0.00 0.09 0.07 -0.04 7.75 7.87 2x1wA1 THR 207 H 0.03 0.46 0.44 -0.55 8.28 8.66 2x1wA1 THR 207 HA -0.03 0.24 0.96 -0.75 4.39 4.80 2x1wA1 THR 207 HB -0.03 -0.00 0.09 -0.04 4.32 4.34 2x1wA1 THR 207 HG23 -0.04 0.05 -0.07 -0.04 1.22 1.12 2x1wA1 SER 208 H 0.00 0.14 0.25 -0.55 8.46 8.31 2x1wA1 SER 208 HA -0.00 0.17 0.43 -0.75 4.49 4.33 2x1wA1 SER 208 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 2x1wA1 SER 208 HB3 -0.01 0.18 -0.04 -0.04 3.93 4.02 2x1wA1 CYS 209 H 0.00 0.31 0.15 -0.55 8.50 8.42 2x1wA1 CYS 209 HA -0.03 0.21 1.10 -0.75 4.58 5.11 2x1wA1 CYS 209 HB2 0.02 0.05 -0.37 -0.04 2.97 2.64 2x1wA1 CYS 209 HB3 0.00 0.07 -0.24 -0.04 2.97 2.77 2x1wA1 ARG 210 H -0.02 0.66 0.26 -0.55 8.46 8.81 2x1wA1 ARG 210 HA -0.00 0.12 0.63 -0.75 4.34 4.34 2x1wA1 ARG 210 HB2 -0.01 0.04 -0.23 -0.04 1.90 1.66 2x1wA1 ARG 210 HB3 -0.01 -0.01 -0.09 -0.04 1.80 1.65 2x1wA1 ARG 210 HG2 -0.01 0.15 -0.22 -0.04 1.67 1.55 2x1wA1 ARG 210 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.67 2x1wA1 ARG 210 HD2 -0.01 -0.02 -0.11 -0.04 3.22 3.04 2x1wA1 ARG 210 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 2x1wA1 CYS 211 H 0.01 0.15 0.07 -0.55 8.50 8.18 2x1wA1 CYS 211 HA 0.01 0.11 0.46 -0.75 4.58 4.41 2x1wA1 CYS 211 HB2 0.01 0.00 0.14 -0.04 2.97 3.08 2x1wA1 CYS 211 HB3 0.01 -0.01 -0.10 -0.04 2.97 2.83 2x1wA1 MET 212 H 0.00 0.64 0.34 -0.55 8.47 8.91 2x1wA1 MET 212 HA -0.00 0.12 0.86 -0.75 4.52 4.74 2x1wA1 MET 212 HB2 -0.01 0.06 0.06 -0.04 2.15 2.23 2x1wA1 MET 212 HB3 -0.01 0.02 0.03 -0.04 2.03 2.03 2x1wA1 MET 212 HG2 -0.01 -0.02 -0.11 -0.04 2.63 2.45 2x1wA1 MET 212 HG3 -0.01 -0.04 -0.58 -0.04 2.56 1.89 2x1wA1 MET 212 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 2x1wA1 SER 213 H -0.00 0.09 0.06 -0.55 8.46 8.07 2x1wA1 SER 213 HA 0.00 0.31 0.60 -0.75 4.49 4.65 2x1wA1 SER 213 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 2x1wA1 SER 213 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88