============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 17.992 0.546 -10.015 -99.200 -91.000 HIS 16 0.900 23.075 -4.552 -32.712 -99.200 -91.000 PHE 17 1.000 28.460 -5.610 -27.832 -99.200 -91.000 TYR 21 0.840 37.490 1.821 -32.599 -99.200 -91.000 TYR 25 0.840 34.927 2.452 -20.080 -99.200 -91.000 TYR 26 0.840 26.989 -2.900 -22.780 -99.200 -91.000 HIS 31 0.900 30.720 -9.409 -16.554 -99.200 -91.000 TYR 33 0.840 22.367 -6.559 -17.517 -99.200 -91.000 TYR 38 0.840 12.775 3.014 -7.702 -99.200 -91.000 TYR 39 0.840 7.026 -0.342 -9.715 -99.200 -91.000 TYR 45 0.840 6.006 14.402 -15.574 -99.200 -91.000 PHE 51 1.000 4.197 7.329 -17.444 -99.200 -91.000 HIS 53 0.900 11.046 8.818 -25.685 -99.200 -91.000 HIS 63 0.900 22.431 2.228 -12.543 -99.200 -91.000 PHE 74 1.000 29.057 4.647 -13.462 -99.200 -91.000 TYR 94 0.840 5.289 1.449 -21.877 -99.200 -91.000 TYR 101 0.840 7.676 -8.143 -33.595 -99.200 -91.000 TYR 102 0.840 5.260 -7.716 -39.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1dA13 LEU 125 H -0.02 0.09 0.06 -0.55 8.37 7.94 2k1dA13 LEU 125 HA -0.02 -0.02 0.20 -0.75 4.35 3.75 2k1dA13 LEU 125 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.60 2k1dA13 LEU 125 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.44 2k1dA13 LEU 125 HG -0.01 0.01 0.03 -0.04 1.64 1.63 2k1dA13 LEU 125 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2k1dA13 LEU 125 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 2k1dA13 GLY 126 H -0.04 0.16 -0.00 -0.55 8.43 8.00 2k1dA13 GLY 126 HA2 -0.06 0.09 0.33 -0.51 4.01 3.86 2k1dA13 GLY 126 HA3 -0.05 0.05 0.40 -0.51 4.01 3.90 2k1dA13 GLY 127 H -0.09 0.22 -0.08 -0.55 8.43 7.94 2k1dA13 GLY 127 HA2 -0.31 0.04 0.32 -0.51 4.01 3.56 2k1dA13 GLY 127 HA3 -0.38 0.15 0.67 -0.51 4.01 3.94 2k1dA13 TYR 128 H 0.04 0.14 -0.05 -0.55 8.29 7.86 2k1dA13 TYR 128 HA -0.12 -0.01 0.35 -0.75 4.56 4.02 2k1dA13 TYR 128 HB2 -0.15 -0.03 0.10 -0.04 3.06 2.94 2k1dA13 TYR 128 HB3 -0.07 0.06 -0.08 -0.04 2.98 2.85 2k1dA13 TYR 128 HD2 -0.17 -0.03 -0.06 -0.04 7.15 6.85 2k1dA13 TYR 128 HE2 -0.07 -0.01 -0.09 -0.04 6.85 6.64 2k1dA13 VAL 129 H 0.21 0.07 0.30 -0.55 8.24 8.27 2k1dA13 VAL 129 HA 0.06 0.08 0.75 -0.75 4.13 4.27 2k1dA13 VAL 129 HB 0.07 0.06 0.14 -0.04 2.12 2.35 2k1dA13 VAL 129 HG13 0.08 0.02 0.05 -0.04 0.97 1.08 2k1dA13 VAL 129 HG23 0.05 0.03 0.07 -0.04 0.95 1.06 2k1dA13 LEU 130 H 0.06 0.08 0.13 -0.55 8.37 8.10 2k1dA13 LEU 130 HA 0.06 0.01 0.34 -0.75 4.35 4.01 2k1dA13 LEU 130 HB2 0.04 -0.02 0.14 -0.04 1.64 1.76 2k1dA13 LEU 130 HB3 0.04 0.07 -0.09 -0.04 1.64 1.62 2k1dA13 LEU 130 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 2k1dA13 LEU 130 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 2k1dA13 LEU 130 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2k1dA13 GLY 131 H 0.04 0.04 0.10 -0.55 8.43 8.06 2k1dA13 GLY 131 HA2 0.03 0.22 0.87 -0.51 4.01 4.63 2k1dA13 GLY 131 HA3 0.01 -0.02 0.38 -0.51 4.01 3.88 2k1dA13 SER 132 H 0.00 -0.03 0.22 -0.55 8.46 8.10 2k1dA13 SER 132 HA -0.00 0.05 0.43 -0.75 4.49 4.21 2k1dA13 SER 132 HB2 -0.04 -0.03 -0.44 -0.04 3.95 3.41 2k1dA13 SER 132 HB3 -0.03 0.14 -0.05 -0.04 3.93 3.95 2k1dA13 ALA 133 H -0.01 -0.11 0.17 -0.55 8.40 7.90 2k1dA13 ALA 133 HA 0.00 -0.04 0.29 -0.75 4.34 3.84 2k1dA13 ALA 133 HB3 0.02 0.05 0.01 -0.04 1.41 1.44 2k1dA13 MET 134 H 0.03 0.13 0.10 -0.55 8.47 8.18 2k1dA13 MET 134 HA 0.01 0.22 0.86 -0.75 4.52 4.85 2k1dA13 MET 134 HB2 0.04 0.06 -0.12 -0.04 2.15 2.08 2k1dA13 MET 134 HB3 0.01 0.00 0.08 -0.04 2.03 2.08 2k1dA13 MET 134 HG2 0.01 -0.15 -0.18 -0.04 2.63 2.27 2k1dA13 MET 134 HG3 0.01 0.08 -0.04 -0.04 2.56 2.57 2k1dA13 MET 134 HE3 -0.04 -0.02 -0.16 -0.04 2.10 1.84 2k1dA13 SER 135 H 0.01 0.13 0.11 -0.55 8.46 8.16 2k1dA13 SER 135 HA 0.03 0.13 0.71 -0.75 4.49 4.61 2k1dA13 SER 135 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 2k1dA13 SER 135 HB3 -0.00 0.01 0.10 -0.04 3.93 3.99 2k1dA13 ARG 136 H 0.02 0.09 0.12 -0.55 8.46 8.14 2k1dA13 ARG 136 HA -0.00 -0.03 0.38 -0.75 4.34 3.93 2k1dA13 ARG 136 HB2 -0.01 -0.08 -0.25 -0.04 1.90 1.52 2k1dA13 ARG 136 HB3 -0.01 0.18 0.28 -0.04 1.80 2.21 2k1dA13 ARG 136 HG2 -0.04 0.08 -0.01 -0.04 1.67 1.66 2k1dA13 ARG 136 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.59 2k1dA13 ARG 136 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.11 2k1dA13 ARG 136 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2k1dA13 PRO 137 HA 0.15 0.13 0.26 -0.51 4.44 4.47 2k1dA13 PRO 137 HB2 -0.30 0.03 -0.08 -0.04 2.28 1.89 2k1dA13 PRO 137 HB3 0.29 0.07 0.01 -0.04 2.02 2.34 2k1dA13 PRO 137 HG2 -0.09 -0.01 0.04 -0.04 2.03 1.92 2k1dA13 PRO 137 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 2k1dA13 PRO 137 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 2k1dA13 PRO 137 HD3 0.05 0.12 0.12 -0.04 3.65 3.90 2k1dA13 ILE 138 H -0.03 0.03 -0.24 -0.55 8.25 7.46 2k1dA13 ILE 138 HA 0.03 -0.01 0.33 -0.75 4.18 3.77 2k1dA13 ILE 138 HB -0.08 -0.00 0.06 -0.04 1.89 1.83 2k1dA13 ILE 138 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.41 2k1dA13 ILE 138 HG13 -0.02 -0.00 0.01 -0.04 1.21 1.16 2k1dA13 ILE 138 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 2k1dA13 ILE 138 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 2k1dA13 ILE 139 H 0.10 0.09 0.26 -0.55 8.25 8.14 2k1dA13 ILE 139 HA -0.09 0.15 0.68 -0.75 4.18 4.17 2k1dA13 ILE 139 HB 0.06 0.13 0.07 -0.04 1.89 2.11 2k1dA13 ILE 139 HG12 -0.06 0.12 -0.10 -0.04 1.49 1.40 2k1dA13 ILE 139 HG13 -0.02 -0.06 0.08 -0.04 1.21 1.17 2k1dA13 ILE 139 HG23 -0.17 -0.01 -0.09 -0.04 0.93 0.62 2k1dA13 ILE 139 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 2k1dA13 HIS 140 H -0.07 0.15 0.10 -0.55 8.41 8.04 2k1dA13 HIS 140 HA -0.40 -0.01 0.37 -0.75 4.63 3.83 2k1dA13 HIS 140 HB2 -0.11 0.04 0.14 -0.04 3.26 3.30 2k1dA13 HIS 140 HB3 -0.10 -0.00 -0.06 -0.04 3.20 2.99 2k1dA13 HIS 140 HD2 -0.06 0.04 0.01 -0.04 6.97 6.92 2k1dA13 HIS 140 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.61 2k1dA13 PHE 141 H -0.54 0.11 0.18 -0.55 8.34 7.54 2k1dA13 PHE 141 HA -0.14 0.14 0.41 -0.75 4.62 4.27 2k1dA13 PHE 141 HB2 0.02 -0.14 0.11 -0.04 3.15 3.09 2k1dA13 PHE 141 HB3 0.00 -0.02 0.07 -0.04 3.06 3.07 2k1dA13 PHE 141 HD2 -0.04 -0.03 -0.01 -0.04 7.28 7.16 2k1dA13 PHE 141 HE2 0.16 -0.00 -0.02 -0.04 7.38 7.47 2k1dA13 PHE 141 HZ 0.04 0.00 -0.02 -0.04 7.32 7.30 2k1dA13 GLY 142 H 0.16 0.10 -0.05 -0.55 8.43 8.08 2k1dA13 GLY 142 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 2k1dA13 GLY 142 HA3 0.01 0.26 0.69 -0.51 4.01 4.46 2k1dA13 SER 143 H 0.10 0.21 -0.53 -0.55 8.46 7.69 2k1dA13 SER 143 HA -0.03 0.22 0.82 -0.75 4.49 4.74 2k1dA13 SER 143 HB2 0.05 0.15 -0.16 -0.04 3.95 3.95 2k1dA13 SER 143 HB3 0.06 -0.35 0.02 -0.04 3.93 3.62 2k1dA13 ASP 144 H -0.23 0.27 0.13 -0.55 8.40 8.03 2k1dA13 ASP 144 HA -0.09 0.13 0.44 -0.75 4.63 4.35 2k1dA13 ASP 144 HB2 -0.28 0.02 0.15 -0.04 2.71 2.55 2k1dA13 ASP 144 HB3 -0.41 0.06 -0.03 -0.04 2.70 2.28 2k1dA13 TYR 145 H -0.39 0.05 -0.14 -0.55 8.29 7.26 2k1dA13 TYR 145 HA -0.00 0.19 0.50 -0.75 4.56 4.49 2k1dA13 TYR 145 HB2 -0.00 -0.05 0.07 -0.04 3.06 3.04 2k1dA13 TYR 145 HB3 -0.01 0.08 0.03 -0.04 2.98 3.04 2k1dA13 TYR 145 HD2 -0.00 0.03 0.01 -0.04 7.15 7.14 2k1dA13 TYR 145 HE2 0.00 0.05 0.01 -0.04 6.85 6.87 2k1dA13 GLU 146 H 0.12 0.05 -0.14 -0.55 8.60 8.08 2k1dA13 GLU 146 HA 0.10 0.09 0.44 -0.75 4.29 4.17 2k1dA13 GLU 146 HB2 0.08 0.01 0.05 -0.04 2.09 2.19 2k1dA13 GLU 146 HB3 0.10 0.06 -0.00 -0.04 1.99 2.11 2k1dA13 GLU 146 HG2 0.07 -0.04 -0.02 -0.04 2.34 2.31 2k1dA13 GLU 146 HG3 0.08 0.04 0.00 -0.04 2.34 2.42 2k1dA13 ASP 147 H 0.01 0.37 -0.36 -0.55 8.40 7.87 2k1dA13 ASP 147 HA -0.12 0.02 0.34 -0.75 4.63 4.11 2k1dA13 ASP 147 HB2 -0.16 -0.03 0.09 -0.04 2.71 2.57 2k1dA13 ASP 147 HB3 -0.16 0.10 0.12 -0.04 2.70 2.71 2k1dA13 ARG 148 H -0.01 0.29 -0.49 -0.55 8.46 7.70 2k1dA13 ARG 148 HA -0.05 0.06 0.38 -0.75 4.34 3.98 2k1dA13 ARG 148 HB2 0.08 0.07 0.12 -0.04 1.90 2.13 2k1dA13 ARG 148 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 2k1dA13 ARG 148 HG2 0.02 0.23 0.20 -0.04 1.67 2.08 2k1dA13 ARG 148 HG3 0.05 -0.04 0.09 -0.04 1.67 1.72 2k1dA13 ARG 148 HD2 -0.06 -0.07 -0.03 -0.04 3.22 3.01 2k1dA13 ARG 148 HD3 -0.02 -0.00 0.04 -0.04 3.22 3.20 2k1dA13 TYR 149 H 0.19 0.24 -0.16 -0.55 8.29 8.00 2k1dA13 TYR 149 HA 0.01 0.08 0.44 -0.75 4.56 4.33 2k1dA13 TYR 149 HB2 0.04 0.01 0.17 -0.04 3.06 3.24 2k1dA13 TYR 149 HB3 0.07 0.03 0.08 -0.04 2.98 3.12 2k1dA13 TYR 149 HD2 0.03 -0.00 -0.01 -0.04 7.15 7.13 2k1dA13 TYR 149 HE2 -0.01 -0.03 0.02 -0.04 6.85 6.78 2k1dA13 TYR 150 H 0.23 0.58 -0.05 -0.55 8.29 8.51 2k1dA13 TYR 150 HA 0.02 0.00 0.41 -0.75 4.56 4.23 2k1dA13 TYR 150 HB2 0.10 -0.02 0.07 -0.04 3.06 3.16 2k1dA13 TYR 150 HB3 -0.00 0.08 0.08 -0.04 2.98 3.10 2k1dA13 TYR 150 HD2 0.09 -0.00 -0.11 -0.04 7.15 7.09 2k1dA13 TYR 150 HE2 0.20 0.02 -0.05 -0.04 6.85 6.98 2k1dA13 ARG 151 H -0.03 0.40 -0.55 -0.55 8.46 7.72 2k1dA13 ARG 151 HA -0.23 0.00 0.40 -0.75 4.34 3.76 2k1dA13 ARG 151 HB2 -0.13 0.17 0.22 -0.04 1.90 2.12 2k1dA13 ARG 151 HB3 -0.08 0.05 0.03 -0.04 1.80 1.76 2k1dA13 ARG 151 HG2 -0.08 -0.02 0.03 -0.04 1.67 1.55 2k1dA13 ARG 151 HG3 -0.14 -0.04 0.08 -0.04 1.67 1.53 2k1dA13 ARG 151 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.03 2k1dA13 ARG 151 HD3 -0.24 0.01 -0.07 -0.04 3.22 2.88 2k1dA13 GLU 152 H -0.14 0.42 -0.38 -0.55 8.60 7.96 2k1dA13 GLU 152 HA 0.01 0.13 0.69 -0.75 4.29 4.37 2k1dA13 GLU 152 HB2 -0.21 0.10 0.11 -0.04 2.09 2.05 2k1dA13 GLU 152 HB3 -0.08 -0.03 0.09 -0.04 1.99 1.93 2k1dA13 GLU 152 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.20 2k1dA13 GLU 152 HG3 -0.07 0.13 0.09 -0.04 2.34 2.45 2k1dA13 ASN 153 H -0.22 0.23 -0.17 -0.55 8.53 7.81 2k1dA13 ASN 153 HA -0.05 0.14 0.61 -0.75 4.76 4.71 2k1dA13 ASN 153 HB2 -0.11 0.05 0.02 -0.04 2.88 2.80 2k1dA13 ASN 153 HB3 0.05 -0.01 0.01 -0.04 2.79 2.80 2k1dA13 ASN 153 HD21 -0.14 0.05 -0.19 -0.04 7.03 6.71 2k1dA13 ASN 153 HD22 -0.44 -0.02 -0.07 -0.04 7.74 7.17 2k1dA13 MET 154 H -0.49 0.50 -0.13 -0.55 8.47 7.80 2k1dA13 MET 154 HA -0.42 0.02 0.35 -0.75 4.52 3.71 2k1dA13 MET 154 HB2 -0.48 -0.05 0.03 -0.04 2.15 1.61 2k1dA13 MET 154 HB3 -0.77 0.11 0.10 -0.04 2.03 1.42 2k1dA13 MET 154 HG2 -0.64 0.09 -0.05 -0.04 2.63 1.99 2k1dA13 MET 154 HG3 -0.66 -0.03 -0.28 -0.04 2.56 1.55 2k1dA13 MET 154 HE3 -0.07 -0.02 -0.03 -0.04 2.10 1.94 2k1dA13 HIS 155 H -0.21 0.17 -0.66 -0.55 8.41 7.17 2k1dA13 HIS 155 HA -0.03 0.07 0.42 -0.75 4.63 4.34 2k1dA13 HIS 155 HB2 -0.04 0.14 0.01 -0.04 3.26 3.32 2k1dA13 HIS 155 HB3 -0.01 -0.01 0.02 -0.04 3.20 3.15 2k1dA13 HIS 155 HD2 -0.07 0.04 0.10 -0.04 6.97 6.99 2k1dA13 HIS 155 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.62 2k1dA13 ARG 156 H 0.08 0.31 -0.40 -0.55 8.46 7.90 2k1dA13 ARG 156 HA 0.12 0.18 0.84 -0.75 4.34 4.73 2k1dA13 ARG 156 HB2 0.09 -0.03 0.00 -0.04 1.90 1.92 2k1dA13 ARG 156 HB3 0.13 -0.04 0.04 -0.04 1.80 1.89 2k1dA13 ARG 156 HG2 0.09 -0.06 0.01 -0.04 1.67 1.67 2k1dA13 ARG 156 HG3 0.05 0.03 0.09 -0.04 1.67 1.80 2k1dA13 ARG 156 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.14 2k1dA13 ARG 156 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 2k1dA13 TYR 157 H 0.33 0.15 -0.41 -0.55 8.29 7.82 2k1dA13 TYR 157 HA 0.08 -0.01 0.34 -0.75 4.56 4.22 2k1dA13 TYR 157 HB2 0.10 -0.05 0.05 -0.04 3.06 3.12 2k1dA13 TYR 157 HB3 -0.04 -0.04 0.12 -0.04 2.98 2.98 2k1dA13 TYR 157 HD2 0.06 -0.01 -0.12 -0.04 7.15 7.04 2k1dA13 TYR 157 HE2 0.04 -0.02 -0.08 -0.04 6.85 6.75 2k1dA13 PRO 158 HA -0.05 0.08 0.44 -0.51 4.44 4.40 2k1dA13 PRO 158 HB2 0.11 -0.01 0.07 -0.04 2.28 2.41 2k1dA13 PRO 158 HB3 0.29 0.03 0.10 -0.04 2.02 2.40 2k1dA13 PRO 158 HG2 0.09 -0.02 0.12 -0.04 2.03 2.17 2k1dA13 PRO 158 HG3 0.13 0.03 0.08 -0.04 2.03 2.23 2k1dA13 PRO 158 HD2 0.23 0.07 0.20 -0.04 3.68 4.13 2k1dA13 PRO 158 HD3 0.16 0.12 0.19 -0.04 3.65 4.08 2k1dA13 ASN 159 H -0.26 0.27 0.16 -0.55 8.53 8.16 2k1dA13 ASN 159 HA -0.35 0.16 0.71 -0.75 4.76 4.53 2k1dA13 ASN 159 HB2 -0.52 0.11 -0.02 -0.04 2.88 2.41 2k1dA13 ASN 159 HB3 -0.13 -0.00 0.11 -0.04 2.79 2.72 2k1dA13 ASN 159 HD21 0.05 -0.00 0.04 -0.04 7.03 7.07 2k1dA13 ASN 159 HD22 0.02 -0.00 0.05 -0.04 7.74 7.76 2k1dA13 GLN 160 H -0.01 0.21 -0.59 -0.55 8.47 7.54 2k1dA13 GLN 160 HA 0.02 -0.07 0.40 -0.75 4.36 3.95 2k1dA13 GLN 160 HB2 0.05 0.04 -0.55 -0.04 2.15 1.65 2k1dA13 GLN 160 HB3 0.14 0.01 -0.24 -0.04 2.02 1.89 2k1dA13 GLN 160 HG2 0.03 0.08 0.14 -0.04 2.40 2.61 2k1dA13 GLN 160 HG3 0.07 0.04 -0.12 -0.04 2.39 2.33 2k1dA13 GLN 160 HE21 0.06 0.08 -0.04 -0.04 6.97 7.03 2k1dA13 GLN 160 HE22 0.09 0.51 -0.12 -0.04 7.69 8.13 2k1dA13 VAL 161 H 0.00 0.08 0.09 -0.55 8.24 7.87 2k1dA13 VAL 161 HA -0.04 0.09 0.81 -0.75 4.13 4.25 2k1dA13 VAL 161 HB -0.06 0.10 -0.03 -0.04 2.12 2.10 2k1dA13 VAL 161 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2k1dA13 VAL 161 HG23 -0.07 -0.00 0.07 -0.04 0.95 0.91 2k1dA13 TYR 162 H -0.17 0.09 0.19 -0.55 8.29 7.85 2k1dA13 TYR 162 HA -0.09 0.16 0.69 -0.75 4.56 4.56 2k1dA13 TYR 162 HB2 -0.77 -0.06 0.03 -0.04 3.06 2.23 2k1dA13 TYR 162 HB3 -0.53 -0.03 0.07 -0.04 2.98 2.45 2k1dA13 TYR 162 HD2 -0.16 -0.09 0.01 -0.04 7.15 6.86 2k1dA13 TYR 162 HE2 -0.11 0.00 0.00 -0.04 6.85 6.71 2k1dA13 TYR 163 H -0.51 0.25 0.24 -0.55 8.29 7.72 2k1dA13 TYR 163 HA -0.49 0.10 0.66 -0.75 4.56 4.07 2k1dA13 TYR 163 HB2 -0.18 -0.00 0.13 -0.04 3.06 2.96 2k1dA13 TYR 163 HB3 -0.20 0.06 -0.26 -0.04 2.98 2.54 2k1dA13 TYR 163 HD2 -0.10 0.07 -0.06 -0.04 7.15 7.01 2k1dA13 TYR 163 HE2 -0.03 0.05 -0.05 -0.04 6.85 6.77 2k1dA13 ARG 164 H -0.13 0.19 0.18 -0.55 8.46 8.15 2k1dA13 ARG 164 HA -0.36 0.24 0.92 -0.75 4.34 4.38 2k1dA13 ARG 164 HB2 -0.15 -0.06 -0.03 -0.04 1.90 1.61 2k1dA13 ARG 164 HB3 -0.07 0.05 -0.11 -0.04 1.80 1.63 2k1dA13 ARG 164 HG2 -0.11 0.07 0.08 -0.04 1.67 1.68 2k1dA13 ARG 164 HG3 -0.13 -0.04 -0.15 -0.04 1.67 1.31 2k1dA13 ARG 164 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 2k1dA13 ARG 164 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 2k1dA13 PRO 165 HA 0.04 0.07 0.44 -0.51 4.44 4.48 2k1dA13 PRO 165 HB2 0.00 0.02 0.21 -0.04 2.28 2.47 2k1dA13 PRO 165 HB3 -0.01 0.03 0.13 -0.04 2.02 2.12 2k1dA13 PRO 165 HG2 -0.02 0.03 0.14 -0.04 2.03 2.14 2k1dA13 PRO 165 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 2k1dA13 PRO 165 HD2 -0.07 0.08 0.18 -0.04 3.68 3.83 2k1dA13 PRO 165 HD3 -0.14 0.16 0.19 -0.04 3.65 3.82 2k1dA13 MET 166 H 0.07 0.55 0.41 -0.55 8.47 8.96 2k1dA13 MET 166 HA 0.04 0.04 0.43 -0.75 4.52 4.28 2k1dA13 MET 166 HB2 0.05 0.00 0.12 -0.04 2.15 2.28 2k1dA13 MET 166 HB3 0.03 0.18 -0.26 -0.04 2.03 1.94 2k1dA13 MET 166 HG2 0.08 0.02 -0.21 -0.04 2.63 2.48 2k1dA13 MET 166 HG3 0.11 0.00 -0.24 -0.04 2.56 2.39 2k1dA13 MET 166 HE3 0.04 -0.01 -0.10 -0.04 2.10 1.99 2k1dA13 ASP 167 H 0.05 0.30 0.20 -0.55 8.40 8.40 2k1dA13 ASP 167 HA 0.19 0.09 0.43 -0.75 4.63 4.58 2k1dA13 ASP 167 HB2 -0.08 -0.18 0.17 -0.04 2.71 2.58 2k1dA13 ASP 167 HB3 0.08 0.19 -0.09 -0.04 2.70 2.84 2k1dA13 GLU 168 H -0.29 0.08 0.07 -0.55 8.60 7.92 2k1dA13 GLU 168 HA -0.18 -0.10 0.35 -0.75 4.29 3.62 2k1dA13 GLU 168 HB2 -0.05 0.01 -0.44 -0.04 2.09 1.57 2k1dA13 GLU 168 HB3 -0.05 0.08 0.15 -0.04 1.99 2.14 2k1dA13 GLU 168 HG2 -0.10 -0.07 0.01 -0.04 2.34 2.15 2k1dA13 GLU 168 HG3 -0.06 0.01 -0.05 -0.04 2.34 2.20 2k1dA13 TYR 169 H -0.02 -0.04 0.02 -0.55 8.29 7.69 2k1dA13 TYR 169 HA 0.03 0.32 0.91 -0.75 4.56 5.08 2k1dA13 TYR 169 HB2 0.23 0.02 -0.12 -0.04 3.06 3.14 2k1dA13 TYR 169 HB3 0.15 -0.16 0.07 -0.04 2.98 3.00 2k1dA13 TYR 169 HD2 0.10 -0.02 -0.20 -0.04 7.15 6.98 2k1dA13 TYR 169 HE2 0.05 0.01 -0.06 -0.04 6.85 6.81 2k1dA13 SER 170 H 0.18 0.00 0.00 -0.55 8.46 8.10 2k1dA13 SER 170 HA 0.05 0.19 0.52 -0.75 4.49 4.49 2k1dA13 SER 170 HB2 0.14 0.21 0.05 -0.04 3.95 4.31 2k1dA13 SER 170 HB3 0.28 -0.10 -0.06 -0.04 3.93 4.01 2k1dA13 ASN 171 H 0.13 0.16 0.16 -0.55 8.53 8.43 2k1dA13 ASN 171 HA 0.03 0.31 1.00 -0.75 4.76 5.35 2k1dA13 ASN 171 HB2 0.07 -0.03 0.13 -0.04 2.88 3.01 2k1dA13 ASN 171 HB3 0.04 -0.11 0.12 -0.04 2.79 2.80 2k1dA13 ASN 171 HD21 0.02 -0.06 0.10 -0.04 7.03 7.05 2k1dA13 ASN 171 HD22 0.02 0.09 -0.00 -0.04 7.74 7.81 2k1dA13 GLN 172 H 0.01 0.26 0.20 -0.55 8.47 8.40 2k1dA13 GLN 172 HA 0.03 0.13 0.50 -0.75 4.36 4.27 2k1dA13 GLN 172 HB2 -0.01 0.08 0.08 -0.04 2.15 2.25 2k1dA13 GLN 172 HB3 -0.02 0.07 0.14 -0.04 2.02 2.16 2k1dA13 GLN 172 HG2 -0.00 -0.24 0.18 -0.04 2.40 2.30 2k1dA13 GLN 172 HG3 -0.03 0.07 -0.08 -0.04 2.39 2.31 2k1dA13 GLN 172 HE21 -0.00 -0.08 0.09 -0.04 6.97 6.94 2k1dA13 GLN 172 HE22 -0.01 0.07 0.05 -0.04 7.69 7.76 2k1dA13 ASN 173 H 0.02 0.08 -0.02 -0.55 8.53 8.05 2k1dA13 ASN 173 HA -0.07 0.17 0.46 -0.75 4.76 4.57 2k1dA13 ASN 173 HB2 0.02 -0.05 0.14 -0.04 2.88 2.95 2k1dA13 ASN 173 HB3 0.04 0.08 -0.04 -0.04 2.79 2.82 2k1dA13 ASN 173 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2k1dA13 ASN 173 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 2k1dA13 ASN 174 H 0.06 0.04 -0.17 -0.55 8.53 7.91 2k1dA13 ASN 174 HA 0.17 0.12 0.43 -0.75 4.76 4.73 2k1dA13 ASN 174 HB2 0.08 -0.07 0.09 -0.04 2.88 2.93 2k1dA13 ASN 174 HB3 0.04 0.06 0.00 -0.04 2.79 2.85 2k1dA13 ASN 174 HD21 0.03 0.06 0.00 -0.04 7.03 7.08 2k1dA13 ASN 174 HD22 0.03 0.03 0.01 -0.04 7.74 7.76 2k1dA13 PHE 175 H 0.17 0.21 -0.52 -0.55 8.34 7.64 2k1dA13 PHE 175 HA -0.05 0.01 0.37 -0.75 4.62 4.19 2k1dA13 PHE 175 HB2 0.02 0.10 0.19 -0.04 3.15 3.42 2k1dA13 PHE 175 HB3 -0.01 0.21 0.11 -0.04 3.06 3.33 2k1dA13 PHE 175 HD2 0.07 0.00 -0.02 -0.04 7.28 7.30 2k1dA13 PHE 175 HE2 0.08 0.06 -0.04 -0.04 7.38 7.44 2k1dA13 PHE 175 HZ 0.04 0.13 0.06 -0.04 7.32 7.51 2k1dA13 VAL 176 H -0.04 0.32 -0.43 -0.55 8.24 7.55 2k1dA13 VAL 176 HA -0.06 0.09 0.45 -0.75 4.13 3.86 2k1dA13 VAL 176 HB -0.40 0.08 0.14 -0.04 2.12 1.90 2k1dA13 VAL 176 HG13 -0.16 0.00 -0.09 -0.04 0.97 0.68 2k1dA13 VAL 176 HG23 -0.45 0.04 0.10 -0.04 0.95 0.60 2k1dA13 HIS 177 H -0.18 0.24 -0.08 -0.55 8.41 7.84 2k1dA13 HIS 177 HA -0.04 0.08 0.42 -0.75 4.63 4.34 2k1dA13 HIS 177 HB2 -0.04 0.05 0.15 -0.04 3.26 3.37 2k1dA13 HIS 177 HB3 -0.04 0.00 0.03 -0.04 3.20 3.15 2k1dA13 HIS 177 HD2 -0.02 0.02 0.01 -0.04 6.97 6.93 2k1dA13 HIS 177 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.63 2k1dA13 ASN 178 H -0.05 0.52 -0.23 -0.55 8.53 8.23 2k1dA13 ASN 178 HA -0.08 0.04 0.44 -0.75 4.76 4.40 2k1dA13 ASN 178 HB2 -0.17 0.13 0.11 -0.04 2.88 2.91 2k1dA13 ASN 178 HB3 -0.26 0.03 -0.07 -0.04 2.79 2.46 2k1dA13 ASN 178 HD21 -0.61 0.00 -0.06 -0.04 7.03 6.31 2k1dA13 ASN 178 HD22 -0.52 0.01 -0.05 -0.04 7.74 7.14 2k1dA13 CYS 179 H -0.26 0.48 -0.20 -0.55 8.50 7.97 2k1dA13 CYS 179 HA -0.23 0.00 0.39 -0.75 4.58 3.98 2k1dA13 CYS 179 HB2 -0.22 0.17 0.26 -0.04 2.97 3.13 2k1dA13 CYS 179 HB3 -0.13 -0.00 -0.01 -0.04 2.97 2.79 2k1dA13 VAL 180 H -0.06 0.31 -0.55 -0.55 8.24 7.39 2k1dA13 VAL 180 HA -0.01 0.06 0.46 -0.75 4.13 3.88 2k1dA13 VAL 180 HB 0.02 0.15 0.09 -0.04 2.12 2.34 2k1dA13 VAL 180 HG13 0.03 -0.04 -0.06 -0.04 0.97 0.86 2k1dA13 VAL 180 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 2k1dA13 ASN 181 H -0.03 0.36 -0.14 -0.55 8.53 8.17 2k1dA13 ASN 181 HA 0.01 0.00 0.42 -0.75 4.76 4.44 2k1dA13 ASN 181 HB2 -0.03 0.06 0.20 -0.04 2.88 3.07 2k1dA13 ASN 181 HB3 -0.02 0.01 -0.02 -0.04 2.79 2.72 2k1dA13 ASN 181 HD21 0.01 -0.05 0.13 -0.04 7.03 7.08 2k1dA13 ASN 181 HD22 0.01 -0.00 0.00 -0.04 7.74 7.70 2k1dA13 ILE 182 H -0.04 0.39 -0.41 -0.55 8.25 7.63 2k1dA13 ILE 182 HA 0.01 0.00 0.36 -0.75 4.18 3.80 2k1dA13 ILE 182 HB -0.07 0.25 0.20 -0.04 1.89 2.23 2k1dA13 ILE 182 HG12 -0.10 0.20 0.03 -0.04 1.49 1.57 2k1dA13 ILE 182 HG13 -0.11 -0.03 0.02 -0.04 1.21 1.05 2k1dA13 ILE 182 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 2k1dA13 ILE 182 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2k1dA13 THR 183 H -0.01 0.37 -0.07 -0.55 8.28 8.02 2k1dA13 THR 183 HA -0.06 -0.01 0.43 -0.75 4.39 3.99 2k1dA13 THR 183 HB 0.09 0.04 0.13 -0.04 4.32 4.54 2k1dA13 THR 183 HG23 -0.11 -0.01 0.15 -0.04 1.22 1.21 2k1dA13 ILE 184 H 0.07 0.39 -0.11 -0.55 8.25 8.06 2k1dA13 ILE 184 HA 0.15 0.00 0.34 -0.75 4.18 3.92 2k1dA13 ILE 184 HB 0.03 0.10 0.07 -0.04 1.89 2.05 2k1dA13 ILE 184 HG12 0.04 0.24 0.13 -0.04 1.49 1.86 2k1dA13 ILE 184 HG13 0.01 -0.04 0.02 -0.04 1.21 1.16 2k1dA13 ILE 184 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2k1dA13 ILE 184 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.75 2k1dA13 LYS 185 H 0.07 0.46 -0.48 -0.55 8.42 7.92 2k1dA13 LYS 185 HA 0.05 -0.02 0.39 -0.75 4.32 3.98 2k1dA13 LYS 185 HB2 0.05 0.17 0.18 -0.04 1.87 2.23 2k1dA13 LYS 185 HB3 0.09 0.08 0.22 -0.04 1.79 2.14 2k1dA13 LYS 185 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.42 2k1dA13 LYS 185 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 2k1dA13 LYS 185 HD2 0.07 -0.00 -0.02 -0.04 1.69 1.70 2k1dA13 LYS 185 HD3 0.08 -0.00 -0.12 -0.04 1.68 1.59 2k1dA13 LYS 185 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 2k1dA13 LYS 185 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 2k1dA13 GLN 186 H 0.14 0.48 0.03 -0.55 8.47 8.57 2k1dA13 GLN 186 HA 0.06 0.04 0.44 -0.75 4.36 4.15 2k1dA13 GLN 186 HB2 0.08 0.13 0.14 -0.04 2.15 2.46 2k1dA13 GLN 186 HB3 0.06 -0.08 0.00 -0.04 2.02 1.96 2k1dA13 GLN 186 HG2 -0.46 -0.04 0.01 -0.04 2.40 1.87 2k1dA13 GLN 186 HG3 -0.05 0.01 0.08 -0.04 2.39 2.39 2k1dA13 GLN 186 HE21 0.09 -0.00 -0.01 -0.04 6.97 7.00 2k1dA13 GLN 186 HE22 0.14 -0.00 -0.04 -0.04 7.69 7.75 2k1dA13 HIS 187 H 0.28 0.45 -0.49 -0.55 8.41 8.10 2k1dA13 HIS 187 HA -0.07 -0.05 0.36 -0.75 4.63 4.12 2k1dA13 HIS 187 HB2 0.13 0.06 0.12 -0.04 3.26 3.53 2k1dA13 HIS 187 HB3 -0.06 0.10 0.03 -0.04 3.20 3.23 2k1dA13 HIS 187 HD2 -0.23 -0.07 -0.02 -0.04 6.97 6.60 2k1dA13 HIS 187 HE1 -0.05 0.03 -0.02 -0.04 7.75 7.67 2k1dA13 THR 188 H 0.09 0.54 -0.47 -0.55 8.28 7.89 2k1dA13 THR 188 HA 0.00 -0.02 0.35 -0.75 4.39 3.97 2k1dA13 THR 188 HB 0.03 0.07 0.16 -0.04 4.32 4.53 2k1dA13 THR 188 HG23 0.03 -0.04 -0.00 -0.04 1.22 1.16 2k1dA13 VAL 189 H 0.01 0.62 -0.39 -0.55 8.24 7.93 2k1dA13 VAL 189 HA -0.00 0.06 0.49 -0.75 4.13 3.92 2k1dA13 VAL 189 HB -0.06 0.04 0.15 -0.04 2.12 2.22 2k1dA13 VAL 189 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 2k1dA13 VAL 189 HG23 -0.01 0.02 0.10 -0.04 0.95 1.03 2k1dA13 THR 190 H -0.11 0.27 -0.00 -0.55 8.28 7.89 2k1dA13 THR 190 HA -0.08 0.02 0.39 -0.75 4.39 3.96 2k1dA13 THR 190 HB -0.21 0.16 0.10 -0.04 4.32 4.33 2k1dA13 THR 190 HG23 -0.10 -0.01 0.02 -0.04 1.22 1.09 2k1dA13 THR 191 H 0.02 0.32 -0.68 -0.55 8.28 7.39 2k1dA13 THR 191 HA 0.23 -0.02 0.31 -0.75 4.39 4.15 2k1dA13 THR 191 HB 0.08 0.27 0.06 -0.04 4.32 4.69 2k1dA13 THR 191 HG23 0.30 -0.05 -0.00 -0.04 1.22 1.43 2k1dA13 THR 192 H 0.03 0.63 -0.40 -0.55 8.28 7.99 2k1dA13 THR 192 HA 0.04 0.05 0.54 -0.75 4.39 4.26 2k1dA13 THR 192 HB 0.00 0.08 0.09 -0.04 4.32 4.45 2k1dA13 THR 192 HG23 0.01 -0.02 0.03 -0.04 1.22 1.19 2k1dA13 THR 193 H 0.01 0.41 -0.18 -0.55 8.28 7.97 2k1dA13 THR 193 HA -0.00 0.01 0.37 -0.75 4.39 4.01 2k1dA13 THR 193 HB 0.01 0.10 0.13 -0.04 4.32 4.51 2k1dA13 THR 193 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.15 2k1dA13 LYS 194 H 0.05 0.20 -0.36 -0.55 8.42 7.76 2k1dA13 LYS 194 HA 0.01 0.19 0.80 -0.75 4.32 4.56 2k1dA13 LYS 194 HB2 0.03 0.00 -0.01 -0.04 1.87 1.85 2k1dA13 LYS 194 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 2k1dA13 LYS 194 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 2k1dA13 LYS 194 HG3 -0.01 0.03 0.14 -0.04 1.46 1.58 2k1dA13 LYS 194 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 2k1dA13 LYS 194 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2k1dA13 LYS 194 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.90 2k1dA13 LYS 194 HE3 -0.02 0.01 0.04 -0.04 2.99 2.99 2k1dA13 GLY 195 H 0.04 0.12 -0.25 -0.55 8.43 7.79 2k1dA13 GLY 195 HA2 0.03 0.00 0.38 -0.51 4.01 3.92 2k1dA13 GLY 195 HA3 0.02 0.02 0.40 -0.51 4.01 3.94 2k1dA13 GLU 196 H 0.04 0.04 -0.38 -0.55 8.60 7.75 2k1dA13 GLU 196 HA -0.01 0.16 0.79 -0.75 4.29 4.48 2k1dA13 GLU 196 HB2 -0.06 -0.03 -0.03 -0.04 2.09 1.93 2k1dA13 GLU 196 HB3 -0.13 -0.01 0.09 -0.04 1.99 1.90 2k1dA13 GLU 196 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.29 2k1dA13 GLU 196 HG3 -0.04 0.10 -0.07 -0.04 2.34 2.30 2k1dA13 ASN 197 H -0.05 0.12 0.15 -0.55 8.53 8.21 2k1dA13 ASN 197 HA 0.13 0.24 0.91 -0.75 4.76 5.29 2k1dA13 ASN 197 HB2 0.01 -0.04 0.01 -0.04 2.88 2.82 2k1dA13 ASN 197 HB3 0.06 0.00 0.07 -0.04 2.79 2.88 2k1dA13 ASN 197 HD21 0.08 0.04 -0.05 -0.04 7.03 7.06 2k1dA13 ASN 197 HD22 0.04 0.03 -0.13 -0.04 7.74 7.64 2k1dA13 PHE 198 H 0.26 0.22 0.16 -0.55 8.34 8.42 2k1dA13 PHE 198 HA 0.06 0.17 0.95 -0.75 4.62 5.05 2k1dA13 PHE 198 HB2 0.03 0.04 0.06 -0.04 3.15 3.23 2k1dA13 PHE 198 HB3 0.03 -0.04 -0.01 -0.04 3.06 3.00 2k1dA13 PHE 198 HD2 0.03 -0.06 -0.17 -0.04 7.28 7.04 2k1dA13 PHE 198 HE2 0.02 0.03 -0.11 -0.04 7.38 7.27 2k1dA13 PHE 198 HZ 0.03 0.05 -0.10 -0.04 7.32 7.26 2k1dA13 THR 199 H 0.17 0.11 0.17 -0.55 8.28 8.18 2k1dA13 THR 199 HA 0.08 0.27 0.71 -0.75 4.39 4.69 2k1dA13 THR 199 HB 0.04 -0.07 0.17 -0.04 4.32 4.42 2k1dA13 THR 199 HG23 0.02 0.06 -0.01 -0.04 1.22 1.25 2k1dA13 GLU 200 H 0.05 0.23 0.19 -0.55 8.60 8.52 2k1dA13 GLU 200 HA 0.06 0.15 0.39 -0.75 4.29 4.14 2k1dA13 GLU 200 HB2 0.03 0.07 0.07 -0.04 2.09 2.22 2k1dA13 GLU 200 HB3 0.03 0.07 0.13 -0.04 1.99 2.19 2k1dA13 GLU 200 HG2 0.03 -0.12 0.13 -0.04 2.34 2.34 2k1dA13 GLU 200 HG3 0.02 0.04 -0.15 -0.04 2.34 2.21 2k1dA13 THR 201 H 0.05 0.00 -0.25 -0.55 8.28 7.54 2k1dA13 THR 201 HA 0.05 0.21 0.58 -0.75 4.39 4.48 2k1dA13 THR 201 HB 0.02 -0.03 0.03 -0.04 4.32 4.30 2k1dA13 THR 201 HG23 0.03 0.02 -0.03 -0.04 1.22 1.21 2k1dA13 ASP 202 H 0.12 -0.02 -0.13 -0.55 8.40 7.82 2k1dA13 ASP 202 HA 0.23 0.12 0.46 -0.75 4.63 4.69 2k1dA13 ASP 202 HB2 0.32 -0.00 0.12 -0.04 2.71 3.11 2k1dA13 ASP 202 HB3 0.28 -0.08 0.17 -0.04 2.70 3.03 2k1dA13 VAL 203 H 0.17 0.64 -0.06 -0.55 8.24 8.45 2k1dA13 VAL 203 HA 0.05 0.05 0.33 -0.75 4.13 3.81 2k1dA13 VAL 203 HB 0.10 0.02 -0.01 -0.04 2.12 2.18 2k1dA13 VAL 203 HG13 0.05 -0.05 -0.11 -0.04 0.97 0.83 2k1dA13 VAL 203 HG23 -0.06 0.00 -0.06 -0.04 0.95 0.79 2k1dA13 LYS 204 H 0.08 0.16 -0.76 -0.55 8.42 7.34 2k1dA13 LYS 204 HA 0.03 0.05 0.42 -0.75 4.32 4.06 2k1dA13 LYS 204 HB2 0.05 0.17 0.15 -0.04 1.87 2.19 2k1dA13 LYS 204 HB3 0.04 0.03 -0.04 -0.04 1.79 1.79 2k1dA13 LYS 204 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 2k1dA13 LYS 204 HG3 0.02 -0.04 0.07 -0.04 1.46 1.47 2k1dA13 LYS 204 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2k1dA13 LYS 204 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 2k1dA13 LYS 204 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2k1dA13 LYS 204 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2k1dA13 MET 205 H 0.11 0.34 -0.25 -0.55 8.47 8.11 2k1dA13 MET 205 HA 0.05 0.06 0.43 -0.75 4.52 4.30 2k1dA13 MET 205 HB2 0.23 0.13 0.15 -0.04 2.15 2.62 2k1dA13 MET 205 HB3 0.21 -0.03 0.06 -0.04 2.03 2.23 2k1dA13 MET 205 HG2 0.10 0.03 0.10 -0.04 2.63 2.82 2k1dA13 MET 205 HG3 0.19 -0.08 0.15 -0.04 2.56 2.79 2k1dA13 MET 205 HE3 0.26 0.03 0.00 -0.04 2.10 2.35 2k1dA13 MET 206 H 0.10 0.33 -0.26 -0.55 8.47 8.09 2k1dA13 MET 206 HA 0.17 0.07 0.43 -0.75 4.52 4.44 2k1dA13 MET 206 HB2 -0.09 0.12 0.11 -0.04 2.15 2.25 2k1dA13 MET 206 HB3 -0.10 0.01 0.04 -0.04 2.03 1.94 2k1dA13 MET 206 HG2 0.12 -0.02 -0.03 -0.04 2.63 2.66 2k1dA13 MET 206 HG3 0.06 0.05 0.01 -0.04 2.56 2.64 2k1dA13 MET 206 HE3 -0.66 -0.00 -0.02 -0.04 2.10 1.37 2k1dA13 GLU 207 H 0.02 0.38 -0.16 -0.55 8.60 8.29 2k1dA13 GLU 207 HA 0.03 0.01 0.38 -0.75 4.29 3.96 2k1dA13 GLU 207 HB2 0.03 0.13 0.06 -0.04 2.09 2.26 2k1dA13 GLU 207 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 2k1dA13 GLU 207 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.29 2k1dA13 GLU 207 HG3 0.00 0.20 0.13 -0.04 2.34 2.62 2k1dA13 ARG 208 H 0.05 0.30 -0.65 -0.55 8.46 7.62 2k1dA13 ARG 208 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 2k1dA13 ARG 208 HB2 0.02 0.14 0.22 -0.04 1.90 2.24 2k1dA13 ARG 208 HB3 0.00 0.01 0.06 -0.04 1.80 1.82 2k1dA13 ARG 208 HG2 0.01 -0.07 0.06 -0.04 1.67 1.62 2k1dA13 ARG 208 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 2k1dA13 ARG 208 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.15 2k1dA13 ARG 208 HD3 -0.09 0.01 -0.01 -0.04 3.22 3.09 2k1dA13 VAL 209 H 0.12 0.37 -0.05 -0.55 8.24 8.13 2k1dA13 VAL 209 HA 0.11 0.04 0.45 -0.75 4.13 3.97 2k1dA13 VAL 209 HB 0.21 0.09 0.16 -0.04 2.12 2.55 2k1dA13 VAL 209 HG13 0.28 0.03 -0.02 -0.04 0.97 1.22 2k1dA13 VAL 209 HG23 0.34 0.01 0.08 -0.04 0.95 1.34 2k1dA13 VAL 210 H 0.09 0.37 -0.19 -0.55 8.24 7.97 2k1dA13 VAL 210 HA 0.06 0.03 0.36 -0.75 4.13 3.82 2k1dA13 VAL 210 HB 0.05 0.13 0.12 -0.04 2.12 2.39 2k1dA13 VAL 210 HG13 0.04 -0.00 0.09 -0.04 0.97 1.05 2k1dA13 VAL 210 HG23 0.09 -0.01 0.03 -0.04 0.95 1.01 2k1dA13 GLU 211 H 0.05 0.47 -0.44 -0.55 8.60 8.14 2k1dA13 GLU 211 HA 0.04 -0.01 0.48 -0.75 4.29 4.04 2k1dA13 GLU 211 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 2k1dA13 GLU 211 HB3 0.04 0.25 0.25 -0.04 1.99 2.48 2k1dA13 GLU 211 HG2 0.04 0.01 -0.17 -0.04 2.34 2.18 2k1dA13 GLU 211 HG3 0.04 -0.09 0.01 -0.04 2.34 2.26 2k1dA13 GLN 212 H 0.05 0.44 0.04 -0.55 8.47 8.45 2k1dA13 GLN 212 HA 0.04 -0.02 0.37 -0.75 4.36 3.99 2k1dA13 GLN 212 HB2 0.04 0.01 0.16 -0.04 2.15 2.32 2k1dA13 GLN 212 HB3 0.05 0.13 0.03 -0.04 2.02 2.19 2k1dA13 GLN 212 HG2 0.03 0.11 -0.02 -0.04 2.40 2.48 2k1dA13 GLN 212 HG3 0.03 -0.06 0.10 -0.04 2.39 2.41 2k1dA13 GLN 212 HE21 0.00 0.12 0.01 -0.04 6.97 7.06 2k1dA13 GLN 212 HE22 0.01 -0.06 0.02 -0.04 7.69 7.62 2k1dA13 MET 213 H 0.04 0.35 -0.63 -0.55 8.47 7.68 2k1dA13 MET 213 HA 0.02 0.06 0.47 -0.75 4.52 4.32 2k1dA13 MET 213 HB2 0.03 0.14 0.08 -0.04 2.15 2.35 2k1dA13 MET 213 HB3 0.00 -0.11 -0.07 -0.04 2.03 1.81 2k1dA13 MET 213 HG2 0.04 -0.06 -0.07 -0.04 2.63 2.49 2k1dA13 MET 213 HG3 0.06 0.18 -0.07 -0.04 2.56 2.69 2k1dA13 MET 213 HE3 0.02 -0.05 -0.20 -0.04 2.10 1.83 2k1dA13 CYS 214 H 0.02 0.48 -0.04 -0.55 8.50 8.41 2k1dA13 CYS 214 HA -0.03 0.02 0.48 -0.75 4.58 4.30 2k1dA13 CYS 214 HB2 0.01 0.10 0.15 -0.04 2.97 3.18 2k1dA13 CYS 214 HB3 0.04 0.02 0.19 -0.04 2.97 3.18 2k1dA13 ILE 215 H 0.05 0.73 0.02 -0.55 8.25 8.51 2k1dA13 ILE 215 HA 0.18 -0.04 0.36 -0.75 4.18 3.92 2k1dA13 ILE 215 HB 0.05 0.09 0.04 -0.04 1.89 2.03 2k1dA13 ILE 215 HG12 0.04 0.23 0.01 -0.04 1.49 1.72 2k1dA13 ILE 215 HG13 0.03 -0.02 -0.06 -0.04 1.21 1.12 2k1dA13 ILE 215 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 2k1dA13 ILE 215 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 2k1dA13 THR 216 H 0.04 0.35 -0.36 -0.55 8.28 7.77 2k1dA13 THR 216 HA 0.02 0.02 0.32 -0.75 4.39 4.00 2k1dA13 THR 216 HB -0.01 0.10 0.04 -0.04 4.32 4.41 2k1dA13 THR 216 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.07 2k1dA13 GLN 217 H -0.04 0.30 -0.52 -0.55 8.47 7.66 2k1dA13 GLN 217 HA -0.13 -0.01 0.30 -0.75 4.36 3.76 2k1dA13 GLN 217 HB2 -0.18 0.15 0.22 -0.04 2.15 2.30 2k1dA13 GLN 217 HB3 -0.55 -0.06 -0.01 -0.04 2.02 1.36 2k1dA13 GLN 217 HG2 -0.16 -0.01 0.04 -0.04 2.40 2.22 2k1dA13 GLN 217 HG3 -0.27 -0.05 0.02 -0.04 2.39 2.05 2k1dA13 GLN 217 HE21 -0.13 -0.00 -0.01 -0.04 6.97 6.79 2k1dA13 GLN 217 HE22 -0.14 -0.03 0.03 -0.04 7.69 7.52 2k1dA13 TYR 218 H 0.07 0.43 -0.57 -0.55 8.29 7.67 2k1dA13 TYR 218 HA -0.01 0.04 0.77 -0.75 4.56 4.61 2k1dA13 TYR 218 HB2 -0.01 0.18 0.20 -0.04 3.06 3.39 2k1dA13 TYR 218 HB3 -0.00 -0.24 0.08 -0.04 2.98 2.78 2k1dA13 TYR 218 HD2 -0.01 0.06 0.06 -0.04 7.15 7.22 2k1dA13 TYR 218 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 2k1dA13 GLU 219 H 0.06 0.20 0.23 -0.55 8.60 8.54 2k1dA13 GLU 219 HA 0.03 0.20 0.47 -0.75 4.29 4.24 2k1dA13 GLU 219 HB2 0.01 0.02 0.09 -0.04 2.09 2.18 2k1dA13 GLU 219 HB3 0.01 0.11 0.15 -0.04 1.99 2.21 2k1dA13 GLU 219 HG2 0.05 -0.22 0.14 -0.04 2.34 2.27 2k1dA13 GLU 219 HG3 0.03 0.01 -0.12 -0.04 2.34 2.22 2k1dA13 ARG 220 H 0.10 0.08 -0.09 -0.55 8.46 7.99 2k1dA13 ARG 220 HA 0.05 0.11 0.42 -0.75 4.34 4.16 2k1dA13 ARG 220 HB2 0.07 -0.02 0.13 -0.04 1.90 2.03 2k1dA13 ARG 220 HB3 0.03 0.04 -0.04 -0.04 1.80 1.79 2k1dA13 ARG 220 HG2 0.03 0.02 0.06 -0.04 1.67 1.74 2k1dA13 ARG 220 HG3 0.03 0.01 0.04 -0.04 1.67 1.72 2k1dA13 ARG 220 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 2k1dA13 ARG 220 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 2k1dA13 GLU 221 H 0.09 0.12 -0.26 -0.55 8.60 8.01 2k1dA13 GLU 221 HA 0.05 0.03 0.44 -0.75 4.29 4.05 2k1dA13 GLU 221 HB2 0.09 0.33 0.07 -0.04 2.09 2.54 2k1dA13 GLU 221 HB3 0.04 0.00 0.00 -0.04 1.99 1.99 2k1dA13 GLU 221 HG2 -0.05 -0.12 0.03 -0.04 2.34 2.16 2k1dA13 GLU 221 HG3 -0.09 0.04 0.03 -0.04 2.34 2.28 2k1dA13 SER 222 H 0.07 0.24 -0.45 -0.55 8.46 7.77 2k1dA13 SER 222 HA 0.02 0.05 0.34 -0.75 4.49 4.14 2k1dA13 SER 222 HB2 0.02 0.06 0.25 -0.04 3.95 4.24 2k1dA13 SER 222 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 2k1dA13 GLN 223 H 0.08 0.34 -0.23 -0.55 8.47 8.12 2k1dA13 GLN 223 HA 0.29 0.12 0.57 -0.75 4.36 4.58 2k1dA13 GLN 223 HB2 0.08 0.10 0.13 -0.04 2.15 2.42 2k1dA13 GLN 223 HB3 0.11 -0.04 0.02 -0.04 2.02 2.07 2k1dA13 GLN 223 HG2 0.09 0.01 0.02 -0.04 2.40 2.48 2k1dA13 GLN 223 HG3 0.05 0.05 0.04 -0.04 2.39 2.48 2k1dA13 GLN 223 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 2k1dA13 GLN 223 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2k1dA13 ALA 224 H 0.13 0.25 -0.28 -0.55 8.40 7.95 2k1dA13 ALA 224 HA 0.08 -0.04 0.39 -0.75 4.34 4.02 2k1dA13 ALA 224 HB3 0.06 0.04 0.11 -0.04 1.41 1.57 2k1dA13 TYR 225 H 0.37 0.28 -0.80 -0.55 8.29 7.59 2k1dA13 TYR 225 HA 0.03 -0.02 0.27 -0.75 4.56 4.09 2k1dA13 TYR 225 HB2 0.04 -0.08 0.06 -0.04 3.06 3.04 2k1dA13 TYR 225 HB3 0.04 0.18 0.10 -0.04 2.98 3.27 2k1dA13 TYR 225 HD2 0.06 -0.04 -0.01 -0.04 7.15 7.12 2k1dA13 TYR 225 HE2 0.06 -0.06 0.02 -0.04 6.85 6.83 2k1dA13 TYR 226 H -0.19 0.35 -0.46 -0.55 8.29 7.44 2k1dA13 TYR 226 HA -0.58 0.04 0.53 -0.75 4.56 3.79 2k1dA13 TYR 226 HB2 -0.70 -0.04 0.10 -0.04 3.06 2.38 2k1dA13 TYR 226 HB3 -0.22 -0.02 0.12 -0.04 2.98 2.82 2k1dA13 TYR 226 HD2 -0.21 0.01 -0.03 -0.04 7.15 6.89 2k1dA13 TYR 226 HE2 -0.06 -0.08 0.03 -0.04 6.85 6.70 2k1dA13 GLN 227 H 0.02 0.02 -0.05 -0.55 8.47 7.92 2k1dA13 GLN 227 HA -0.00 -0.07 0.33 -0.75 4.36 3.86 2k1dA13 GLN 227 HB2 -0.08 0.15 -0.41 -0.04 2.15 1.77 2k1dA13 GLN 227 HB3 -0.13 0.12 0.02 -0.04 2.02 2.00 2k1dA13 GLN 227 HG2 -0.03 -0.15 0.15 -0.04 2.40 2.34 2k1dA13 GLN 227 HG3 -0.02 0.04 0.03 -0.04 2.39 2.39 2k1dA13 GLN 227 HE21 -0.02 -0.05 0.07 -0.04 6.97 6.92 2k1dA13 GLN 227 HE22 -0.03 0.01 0.05 -0.04 7.69 7.67 2k1dA13 ARG 228 H -0.05 0.08 0.13 -0.55 8.46 8.07 2k1dA13 ARG 228 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 2k1dA13 ARG 228 HB2 -0.03 -0.00 0.22 -0.04 1.90 2.05 2k1dA13 ARG 228 HB3 -0.04 0.00 0.11 -0.04 1.80 1.84 2k1dA13 ARG 228 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 2k1dA13 ARG 228 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 2k1dA13 ARG 228 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 2k1dA13 ARG 228 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 2k1dA13 GLY 229 H -0.02 0.15 0.19 -0.55 8.43 8.21 2k1dA13 GLY 229 HA2 -0.22 0.21 0.70 -0.51 4.01 4.18 2k1dA13 GLY 229 HA3 -0.26 0.03 0.39 -0.51 4.01 3.66 2k1dA13 SER 230 H -0.05 0.34 -0.45 -0.55 8.46 7.76 2k1dA13 SER 230 HA -0.01 0.19 0.88 -0.75 4.49 4.79 2k1dA13 SER 230 HB2 -0.01 -0.03 -0.06 -0.04 3.95 3.82 2k1dA13 SER 230 HB3 -0.01 0.00 -0.05 -0.04 3.93 3.84 2k1dA13 SER 231 H -0.01 0.16 0.04 -0.55 8.46 8.10 2k1dA13 SER 231 HA -0.01 0.04 0.19 -0.75 4.49 3.95 2k1dA13 SER 231 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 2k1dA13 SER 231 HB3 -0.01 -0.06 -0.29 -0.04 3.93 3.53