============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 9 0.840 6.963 8.175 2.112 -99.200 -91.000 HIS 21 0.900 -10.172 -16.291 -0.902 -99.200 -91.000 PHE 22 1.000 -11.245 -8.688 2.840 -99.200 -91.000 TRP 26 1.040 -19.887 -9.424 6.499 -99.200 -91.000 TRP6 26 1.020 -18.991 -7.339 7.261 -99.200 -91.000 TYR 30 0.840 -17.351 -2.449 2.848 -99.200 -91.000 TYR 31 0.840 -9.997 -5.676 -2.293 -99.200 -91.000 TYR 36 0.840 -15.815 1.935 -7.565 -99.200 -91.000 TYR 38 0.840 -10.566 -0.631 -1.703 -99.200 -91.000 TYR 43 0.840 1.746 7.001 -3.849 -99.200 -91.000 TYR 44 0.840 9.706 3.006 -3.849 -99.200 -91.000 TYR 50 0.840 12.051 3.099 6.291 -99.200 -91.000 PHE 56 1.000 10.408 0.368 2.060 -99.200 -91.000 HIS 58 0.900 3.107 -0.066 10.431 -99.200 -91.000 HIS 68 0.900 -6.710 6.034 -2.934 -99.200 -91.000 PHE 79 1.000 -10.662 6.397 1.545 -99.200 -91.000 TYR 99 0.840 10.963 -5.460 1.053 -99.200 -91.000 TYR 106 0.840 19.382 -2.716 2.277 -99.200 -91.000 TYR 107 0.840 19.062 -7.303 1.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5oA1 SER 120 H 0.03 0.04 0.03 -0.55 8.46 8.02 2k5oA1 SER 120 HA 0.01 -0.03 0.18 -0.75 4.49 3.90 2k5oA1 SER 120 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 2k5oA1 SER 120 HB3 0.02 0.05 0.03 -0.04 3.93 3.98 2k5oA1 VAL 121 H -0.00 0.27 0.01 -0.55 8.24 7.97 2k5oA1 VAL 121 HA -0.00 0.10 0.88 -0.75 4.13 4.35 2k5oA1 VAL 121 HB -0.00 -0.01 0.01 -0.04 2.12 2.07 2k5oA1 VAL 121 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 2k5oA1 VAL 121 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 2k5oA1 VAL 122 H -0.03 0.21 -0.01 -0.55 8.24 7.86 2k5oA1 VAL 122 HA -0.07 0.17 0.38 -0.75 4.13 3.85 2k5oA1 VAL 122 HB -0.09 -0.09 -0.13 -0.04 2.12 1.77 2k5oA1 VAL 122 HG13 -0.18 0.01 -0.14 -0.04 0.97 0.61 2k5oA1 VAL 122 HG23 -0.12 0.05 -0.09 -0.04 0.95 0.75 2k5oA1 GLY 123 H -0.03 0.09 -0.17 -0.55 8.43 7.77 2k5oA1 GLY 123 HA2 -0.02 0.02 0.31 -0.51 4.01 3.82 2k5oA1 GLY 123 HA3 -0.02 0.19 0.58 -0.51 4.01 4.24 2k5oA1 GLY 124 H -0.05 0.63 -0.36 -0.55 8.43 8.10 2k5oA1 GLY 124 HA2 -0.03 0.04 0.27 -0.51 4.01 3.78 2k5oA1 GLY 124 HA3 -0.06 0.08 0.30 -0.51 4.01 3.82 2k5oA1 LEU 125 H -0.01 0.60 0.24 -0.55 8.37 8.65 2k5oA1 LEU 125 HA 0.02 0.13 0.58 -0.75 4.35 4.33 2k5oA1 LEU 125 HB2 -0.10 -0.03 -0.49 -0.04 1.64 0.98 2k5oA1 LEU 125 HB3 -0.00 0.03 -0.15 -0.04 1.64 1.47 2k5oA1 LEU 125 HG 0.13 -0.01 0.03 -0.04 1.64 1.75 2k5oA1 LEU 125 HD13 -0.29 0.02 -0.07 -0.04 0.93 0.54 2k5oA1 LEU 125 HD23 0.07 0.00 -0.13 -0.04 0.89 0.79 2k5oA1 GLY 126 H 0.04 0.13 0.11 -0.55 8.43 8.16 2k5oA1 GLY 126 HA2 0.03 0.11 0.40 -0.51 4.01 4.05 2k5oA1 GLY 126 HA3 0.03 0.04 0.42 -0.51 4.01 3.98 2k5oA1 GLY 127 H 0.06 0.71 0.41 -0.55 8.43 9.06 2k5oA1 GLY 127 HA2 -0.03 -0.01 0.27 -0.51 4.01 3.73 2k5oA1 GLY 127 HA3 -0.03 0.09 0.68 -0.51 4.01 4.24 2k5oA1 TYR 128 H 0.22 0.07 -0.13 -0.55 8.29 7.90 2k5oA1 TYR 128 HA -0.04 0.27 0.88 -0.75 4.56 4.92 2k5oA1 TYR 128 HB2 0.03 -0.04 0.08 -0.04 3.06 3.09 2k5oA1 TYR 128 HB3 0.12 -0.00 0.06 -0.04 2.98 3.11 2k5oA1 TYR 128 HD2 0.09 -0.05 -0.24 -0.04 7.15 6.91 2k5oA1 TYR 128 HE2 0.11 -0.02 -0.22 -0.04 6.85 6.68 2k5oA1 MET 129 H -0.16 0.50 0.36 -0.55 8.47 8.62 2k5oA1 MET 129 HA 0.02 0.15 0.68 -0.75 4.52 4.61 2k5oA1 MET 129 HB2 -0.67 -0.03 -0.08 -0.04 2.15 1.33 2k5oA1 MET 129 HB3 -0.11 -0.01 0.12 -0.04 2.03 1.99 2k5oA1 MET 129 HG2 -0.10 -0.01 -0.05 -0.04 2.63 2.43 2k5oA1 MET 129 HG3 -0.16 0.09 -0.50 -0.04 2.56 1.95 2k5oA1 MET 129 HE3 -0.73 -0.02 -0.17 -0.04 2.10 1.15 2k5oA1 LEU 130 H 0.04 0.18 0.15 -0.55 8.37 8.20 2k5oA1 LEU 130 HA -0.22 0.13 0.72 -0.75 4.35 4.23 2k5oA1 LEU 130 HB2 0.08 -0.03 0.02 -0.04 1.64 1.68 2k5oA1 LEU 130 HB3 0.04 -0.02 0.17 -0.04 1.64 1.79 2k5oA1 LEU 130 HG -0.04 0.22 -0.15 -0.04 1.64 1.63 2k5oA1 LEU 130 HD13 -0.30 -0.00 -0.10 -0.04 0.93 0.48 2k5oA1 LEU 130 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2k5oA1 GLY 131 H -0.05 0.66 0.29 -0.55 8.43 8.78 2k5oA1 GLY 131 HA2 0.13 -0.01 0.34 -0.51 4.01 3.96 2k5oA1 GLY 131 HA3 -0.01 0.02 0.34 -0.51 4.01 3.86 2k5oA1 SER 132 H -0.04 0.08 0.16 -0.55 8.46 8.12 2k5oA1 SER 132 HA 0.00 0.12 0.79 -0.75 4.49 4.65 2k5oA1 SER 132 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 2k5oA1 SER 132 HB3 -0.01 0.09 0.11 -0.04 3.93 4.08 2k5oA1 ALA 133 H -0.00 0.08 0.11 -0.55 8.40 8.04 2k5oA1 ALA 133 HA -0.01 0.24 0.74 -0.75 4.34 4.56 2k5oA1 ALA 133 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 2k5oA1 MET 134 H 0.00 0.47 0.25 -0.55 8.47 8.65 2k5oA1 MET 134 HA -0.00 0.05 0.57 -0.75 4.52 4.39 2k5oA1 MET 134 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.11 2k5oA1 MET 134 HB3 -0.01 0.07 -0.32 -0.04 2.03 1.73 2k5oA1 MET 134 HG2 -0.00 0.02 -0.09 -0.04 2.63 2.51 2k5oA1 MET 134 HG3 0.00 0.18 -0.31 -0.04 2.56 2.39 2k5oA1 MET 134 HE3 -0.03 0.03 -0.06 -0.04 2.10 1.99 2k5oA1 SER 135 H 0.00 0.10 0.10 -0.55 8.46 8.11 2k5oA1 SER 135 HA 0.01 0.03 0.48 -0.75 4.49 4.25 2k5oA1 SER 135 HB2 -0.00 0.01 0.06 -0.04 3.95 3.97 2k5oA1 SER 135 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 2k5oA1 ARG 136 H 0.02 0.09 0.16 -0.55 8.46 8.17 2k5oA1 ARG 136 HA 0.05 0.12 0.38 -0.75 4.34 4.14 2k5oA1 ARG 136 HB2 0.05 -0.09 0.14 -0.04 1.90 1.96 2k5oA1 ARG 136 HB3 0.13 0.05 -0.02 -0.04 1.80 1.91 2k5oA1 ARG 136 HG2 0.07 0.11 -0.00 -0.04 1.67 1.81 2k5oA1 ARG 136 HG3 0.04 0.13 0.09 -0.04 1.67 1.89 2k5oA1 ARG 136 HD2 0.05 -0.04 0.07 -0.04 3.22 3.25 2k5oA1 ARG 136 HD3 0.04 -0.10 0.06 -0.04 3.22 3.18 2k5oA1 PRO 137 HA 0.00 -0.02 0.25 -0.51 4.44 4.16 2k5oA1 PRO 137 HB2 -0.00 0.15 0.04 -0.04 2.28 2.42 2k5oA1 PRO 137 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 2k5oA1 PRO 137 HG2 0.03 -0.00 0.11 -0.04 2.03 2.13 2k5oA1 PRO 137 HG3 0.00 -0.01 0.06 -0.04 2.03 2.04 2k5oA1 PRO 137 HD2 0.06 0.05 0.17 -0.04 3.68 3.92 2k5oA1 PRO 137 HD3 0.02 0.33 0.29 -0.04 3.65 4.26 2k5oA1 MET 138 H -0.05 0.04 0.16 -0.55 8.47 8.07 2k5oA1 MET 138 HA -0.05 0.14 0.69 -0.75 4.52 4.55 2k5oA1 MET 138 HB2 -0.16 -0.03 0.05 -0.04 2.15 1.97 2k5oA1 MET 138 HB3 -0.19 -0.05 0.13 -0.04 2.03 1.88 2k5oA1 MET 138 HG2 -0.14 0.08 0.03 -0.04 2.63 2.56 2k5oA1 MET 138 HG3 -0.12 -0.02 0.04 -0.04 2.56 2.42 2k5oA1 MET 138 HE3 -0.75 0.00 -0.02 -0.04 2.10 1.30 2k5oA1 ILE 139 H -0.11 0.26 0.18 -0.55 8.25 8.03 2k5oA1 ILE 139 HA -0.30 0.17 0.66 -0.75 4.18 3.96 2k5oA1 ILE 139 HB -0.68 -0.04 -0.03 -0.04 1.89 1.09 2k5oA1 ILE 139 HG12 0.06 0.09 -0.63 -0.04 1.49 0.97 2k5oA1 ILE 139 HG13 -0.17 -0.02 -0.18 -0.04 1.21 0.79 2k5oA1 ILE 139 HG23 -1.04 -0.03 -0.24 -0.04 0.93 -0.43 2k5oA1 ILE 139 HD13 -0.13 0.05 -0.09 -0.04 0.88 0.67 2k5oA1 HIS 140 H -0.28 0.28 0.03 -0.55 8.41 7.89 2k5oA1 HIS 140 HA -0.11 0.09 0.81 -0.75 4.63 4.67 2k5oA1 HIS 140 HB2 -0.10 0.07 0.18 -0.04 3.26 3.37 2k5oA1 HIS 140 HB3 -0.06 -0.02 0.10 -0.04 3.20 3.17 2k5oA1 HIS 140 HD2 -0.05 0.04 -0.03 -0.04 6.97 6.88 2k5oA1 HIS 140 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 2k5oA1 PHE 141 H -0.07 0.25 -0.09 -0.55 8.34 7.88 2k5oA1 PHE 141 HA -0.04 0.19 0.53 -0.75 4.62 4.55 2k5oA1 PHE 141 HB2 -0.14 -0.09 0.01 -0.04 3.15 2.88 2k5oA1 PHE 141 HB3 -0.18 0.04 0.12 -0.04 3.06 3.00 2k5oA1 PHE 141 HD2 -0.06 -0.02 -0.17 -0.04 7.28 6.99 2k5oA1 PHE 141 HE2 0.09 0.06 -0.02 -0.04 7.38 7.47 2k5oA1 PHE 141 HZ -0.09 0.08 -0.01 -0.04 7.32 7.25 2k5oA1 GLY 142 H 0.09 -0.00 -0.53 -0.55 8.43 7.44 2k5oA1 GLY 142 HA2 0.03 0.04 0.23 -0.51 4.01 3.80 2k5oA1 GLY 142 HA3 0.04 0.17 0.37 -0.51 4.01 4.08 2k5oA1 ASN 143 H 0.03 0.08 -0.62 -0.55 8.53 7.48 2k5oA1 ASN 143 HA 0.06 0.23 0.85 -0.75 4.76 5.14 2k5oA1 ASN 143 HB2 0.03 0.16 -0.20 -0.04 2.88 2.82 2k5oA1 ASN 143 HB3 -0.24 -0.06 0.02 -0.04 2.79 2.46 2k5oA1 ASN 143 HD21 0.18 -0.05 0.17 -0.04 7.03 7.29 2k5oA1 ASN 143 HD22 0.33 0.08 0.04 -0.04 7.74 8.15 2k5oA1 ASP 144 H 0.12 0.31 0.17 -0.55 8.40 8.45 2k5oA1 ASP 144 HA 0.07 0.07 0.09 -0.75 4.63 4.11 2k5oA1 ASP 144 HB2 0.17 0.03 0.07 -0.04 2.71 2.93 2k5oA1 ASP 144 HB3 0.11 0.06 0.03 -0.04 2.70 2.86 2k5oA1 TRP 145 H 0.22 0.10 -0.17 -0.55 7.97 7.58 2k5oA1 TRP 145 HA 0.07 0.17 0.63 -0.75 4.62 4.73 2k5oA1 TRP 145 HB2 0.07 0.06 0.08 -0.04 3.23 3.40 2k5oA1 TRP 145 HB3 0.05 0.04 0.08 -0.04 3.23 3.35 2k5oA1 TRP 145 HD1 0.03 -0.05 0.00 -0.04 7.22 7.17 2k5oA1 TRP 145 HE1 0.01 0.04 -0.03 -0.04 10.20 10.18 2k5oA1 TRP 145 HE3 0.08 0.00 -0.15 -0.04 7.59 7.48 2k5oA1 TRP 145 HZ2 -0.03 0.04 -0.03 -0.04 7.44 7.38 2k5oA1 TRP 145 HZ3 -0.14 -0.00 -0.05 -0.04 7.13 6.90 2k5oA1 TRP 145 HH2 -0.10 0.01 -0.03 -0.04 7.19 7.03 2k5oA1 GLU 146 H -0.61 0.27 -0.19 -0.55 8.60 7.53 2k5oA1 GLU 146 HA -0.52 0.13 0.63 -0.75 4.29 3.77 2k5oA1 GLU 146 HB2 -0.52 0.07 0.13 -0.04 2.09 1.72 2k5oA1 GLU 146 HB3 -1.04 0.03 0.05 -0.04 1.99 0.98 2k5oA1 GLU 146 HG2 -1.84 0.03 -0.04 -0.04 2.34 0.45 2k5oA1 GLU 146 HG3 -2.57 -0.07 -0.05 -0.04 2.34 -0.39 2k5oA1 ASP 147 H -0.02 0.34 0.00 -0.55 8.40 8.18 2k5oA1 ASP 147 HA 0.35 0.08 0.44 -0.75 4.63 4.74 2k5oA1 ASP 147 HB2 0.14 -0.07 0.06 -0.04 2.71 2.80 2k5oA1 ASP 147 HB3 0.09 0.12 0.13 -0.04 2.70 2.99 2k5oA1 ARG 148 H 0.09 0.31 -0.24 -0.55 8.46 8.07 2k5oA1 ARG 148 HA 0.05 0.08 0.46 -0.75 4.34 4.17 2k5oA1 ARG 148 HB2 0.06 0.01 -0.00 -0.04 1.90 1.93 2k5oA1 ARG 148 HB3 0.07 0.02 0.09 -0.04 1.80 1.94 2k5oA1 ARG 148 HG2 0.15 -0.01 0.12 -0.04 1.67 1.89 2k5oA1 ARG 148 HG3 0.16 0.08 -0.03 -0.04 1.67 1.84 2k5oA1 ARG 148 HD2 0.20 -0.06 0.07 -0.04 3.22 3.38 2k5oA1 ARG 148 HD3 0.10 0.00 0.00 -0.04 3.22 3.29 2k5oA1 TYR 149 H 0.16 0.19 -0.43 -0.55 8.29 7.66 2k5oA1 TYR 149 HA 0.05 0.03 0.28 -0.75 4.56 4.16 2k5oA1 TYR 149 HB2 0.03 0.26 0.27 -0.04 3.06 3.58 2k5oA1 TYR 149 HB3 -0.17 0.01 0.21 -0.04 2.98 2.99 2k5oA1 TYR 149 HD2 0.15 0.05 -0.15 -0.04 7.15 7.16 2k5oA1 TYR 149 HE2 0.11 -0.02 -0.04 -0.04 6.85 6.86 2k5oA1 TYR 150 H 0.20 0.51 -0.12 -0.55 8.29 8.33 2k5oA1 TYR 150 HA 0.05 0.03 0.48 -0.75 4.56 4.37 2k5oA1 TYR 150 HB2 0.17 -0.06 0.09 -0.04 3.06 3.22 2k5oA1 TYR 150 HB3 0.28 0.08 0.17 -0.04 2.98 3.46 2k5oA1 TYR 150 HD2 -0.10 -0.08 -0.02 -0.04 7.15 6.92 2k5oA1 TYR 150 HE2 -0.08 0.08 -0.06 -0.04 6.85 6.74 2k5oA1 ARG 151 H 0.00 0.44 -0.03 -0.55 8.46 8.32 2k5oA1 ARG 151 HA -0.43 0.04 0.18 -0.75 4.34 3.37 2k5oA1 ARG 151 HB2 -0.18 -0.01 0.12 -0.04 1.90 1.78 2k5oA1 ARG 151 HB3 -0.19 0.01 0.16 -0.04 1.80 1.74 2k5oA1 ARG 151 HG2 -0.03 -0.07 -0.04 -0.04 1.67 1.49 2k5oA1 ARG 151 HG3 -0.02 0.05 0.10 -0.04 1.67 1.75 2k5oA1 ARG 151 HD2 -0.03 0.05 -0.38 -0.04 3.22 2.81 2k5oA1 ARG 151 HD3 -0.06 -0.01 -0.06 -0.04 3.22 3.05 2k5oA1 GLU 152 H -0.03 0.62 -0.31 -0.55 8.60 8.33 2k5oA1 GLU 152 HA 0.02 0.08 0.78 -0.75 4.29 4.41 2k5oA1 GLU 152 HB2 -0.03 0.12 0.11 -0.04 2.09 2.24 2k5oA1 GLU 152 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.91 2k5oA1 GLU 152 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2k5oA1 GLU 152 HG3 0.00 -0.07 -0.02 -0.04 2.34 2.21 2k5oA1 ASN 153 H -0.08 0.51 0.06 -0.55 8.53 8.47 2k5oA1 ASN 153 HA -0.26 0.04 0.46 -0.75 4.76 4.25 2k5oA1 ASN 153 HB2 -0.02 0.10 0.18 -0.04 2.88 3.10 2k5oA1 ASN 153 HB3 -0.01 -0.09 0.18 -0.04 2.79 2.83 2k5oA1 ASN 153 HD21 -0.12 -0.03 0.02 -0.04 7.03 6.86 2k5oA1 ASN 153 HD22 -0.89 -0.10 0.05 -0.04 7.74 6.76 2k5oA1 MET 154 H -0.22 0.24 -0.71 -0.55 8.47 7.23 2k5oA1 MET 154 HA -0.70 -0.01 0.12 -0.75 4.52 3.17 2k5oA1 MET 154 HB2 -0.50 -0.03 -0.09 -0.04 2.15 1.49 2k5oA1 MET 154 HB3 -0.19 0.16 -0.00 -0.04 2.03 1.96 2k5oA1 MET 154 HG2 -0.06 0.01 -0.30 -0.04 2.63 2.24 2k5oA1 MET 154 HG3 -0.07 -0.00 -0.10 -0.04 2.56 2.35 2k5oA1 MET 154 HE3 -0.15 -0.01 -0.12 -0.04 2.10 1.78 2k5oA1 TYR 155 H 0.04 0.19 -0.27 -0.55 8.29 7.70 2k5oA1 TYR 155 HA 0.02 0.06 0.40 -0.75 4.56 4.29 2k5oA1 TYR 155 HB2 0.02 -0.01 0.06 -0.04 3.06 3.09 2k5oA1 TYR 155 HB3 -0.02 -0.00 0.10 -0.04 2.98 3.01 2k5oA1 TYR 155 HD2 -0.00 0.10 -0.09 -0.04 7.15 7.12 2k5oA1 TYR 155 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 2k5oA1 ARG 156 H -0.72 0.43 -0.26 -0.55 8.46 7.36 2k5oA1 ARG 156 HA 0.03 0.01 0.42 -0.75 4.34 4.05 2k5oA1 ARG 156 HB2 0.08 0.15 0.13 -0.04 1.90 2.22 2k5oA1 ARG 156 HB3 0.10 -0.08 0.04 -0.04 1.80 1.82 2k5oA1 ARG 156 HG2 -0.25 -0.01 0.03 -0.04 1.67 1.40 2k5oA1 ARG 156 HG3 -1.32 -0.00 0.08 -0.04 1.67 0.39 2k5oA1 ARG 156 HD2 -0.15 -0.03 0.07 -0.04 3.22 3.06 2k5oA1 ARG 156 HD3 -0.14 -0.02 0.03 -0.04 3.22 3.05 2k5oA1 TYR 157 H 0.19 0.30 -0.35 -0.55 8.29 7.88 2k5oA1 TYR 157 HA 0.04 -0.01 0.08 -0.75 4.56 3.91 2k5oA1 TYR 157 HB2 0.12 0.15 0.06 -0.04 3.06 3.35 2k5oA1 TYR 157 HB3 0.01 0.00 0.01 -0.04 2.98 2.96 2k5oA1 TYR 157 HD2 0.00 -0.04 -0.12 -0.04 7.15 6.95 2k5oA1 TYR 157 HE2 -0.16 -0.08 -0.09 -0.04 6.85 6.47 2k5oA1 PRO 158 HA 0.05 0.05 0.36 -0.51 4.44 4.38 2k5oA1 PRO 158 HB2 -0.03 0.21 0.10 -0.04 2.28 2.52 2k5oA1 PRO 158 HB3 -0.23 0.01 0.15 -0.04 2.02 1.90 2k5oA1 PRO 158 HG2 -0.15 -0.01 0.11 -0.04 2.03 1.94 2k5oA1 PRO 158 HG3 -0.45 0.08 0.13 -0.04 2.03 1.75 2k5oA1 PRO 158 HD2 -0.19 0.02 0.19 -0.04 3.68 3.66 2k5oA1 PRO 158 HD3 -0.99 0.13 0.21 -0.04 3.65 2.95 2k5oA1 ASN 159 H 0.08 0.12 0.21 -0.55 8.53 8.40 2k5oA1 ASN 159 HA 0.05 0.16 0.62 -0.75 4.76 4.83 2k5oA1 ASN 159 HB2 0.04 -0.02 0.17 -0.04 2.88 3.03 2k5oA1 ASN 159 HB3 0.07 0.09 0.13 -0.04 2.79 3.03 2k5oA1 ASN 159 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.90 2k5oA1 ASN 159 HD22 0.04 -0.02 -0.08 -0.04 7.74 7.64 2k5oA1 GLN 160 H 0.01 0.12 -0.10 -0.55 8.47 7.95 2k5oA1 GLN 160 HA -0.05 0.18 0.60 -0.75 4.36 4.34 2k5oA1 GLN 160 HB2 -0.11 -0.03 -0.11 -0.04 2.15 1.87 2k5oA1 GLN 160 HB3 -0.15 0.02 -0.10 -0.04 2.02 1.75 2k5oA1 GLN 160 HG2 -0.02 0.08 -0.21 -0.04 2.40 2.21 2k5oA1 GLN 160 HG3 0.00 -0.08 -0.35 -0.04 2.39 1.92 2k5oA1 GLN 160 HE21 -0.03 -0.04 -0.68 -0.04 6.97 6.17 2k5oA1 GLN 160 HE22 -0.01 0.11 -0.10 -0.04 7.69 7.66 2k5oA1 VAL 161 H -0.12 0.17 0.11 -0.55 8.24 7.85 2k5oA1 VAL 161 HA -0.03 0.17 0.76 -0.75 4.13 4.29 2k5oA1 VAL 161 HB -0.04 -0.04 -0.03 -0.04 2.12 1.98 2k5oA1 VAL 161 HG13 0.02 0.05 -0.03 -0.04 0.97 0.97 2k5oA1 VAL 161 HG23 -0.03 0.04 -0.21 -0.04 0.95 0.71 2k5oA1 TYR 162 H 0.22 0.20 0.20 -0.55 8.29 8.36 2k5oA1 TYR 162 HA 0.23 0.31 1.02 -0.75 4.56 5.37 2k5oA1 TYR 162 HB2 0.06 -0.03 0.04 -0.04 3.06 3.09 2k5oA1 TYR 162 HB3 0.18 0.01 0.01 -0.04 2.98 3.15 2k5oA1 TYR 162 HD2 0.06 0.01 -0.14 -0.04 7.15 7.03 2k5oA1 TYR 162 HE2 0.05 0.04 -0.11 -0.04 6.85 6.79 2k5oA1 TYR 163 H 0.30 0.52 0.34 -0.55 8.29 8.90 2k5oA1 TYR 163 HA 0.44 0.10 0.75 -0.75 4.56 5.09 2k5oA1 TYR 163 HB2 0.51 -0.03 0.04 -0.04 3.06 3.53 2k5oA1 TYR 163 HB3 0.17 0.03 -0.51 -0.04 2.98 2.63 2k5oA1 TYR 163 HD2 0.15 0.11 -0.22 -0.04 7.15 7.14 2k5oA1 TYR 163 HE2 0.04 0.09 -0.34 -0.04 6.85 6.59 2k5oA1 ARG 164 H 0.36 0.20 0.15 -0.55 8.46 8.62 2k5oA1 ARG 164 HA -0.35 0.27 0.77 -0.75 4.34 4.28 2k5oA1 ARG 164 HB2 -0.11 -0.08 -0.07 -0.04 1.90 1.60 2k5oA1 ARG 164 HB3 -0.15 0.10 -0.02 -0.04 1.80 1.69 2k5oA1 ARG 164 HG2 -1.31 0.08 -0.38 -0.04 1.67 0.01 2k5oA1 ARG 164 HG3 -0.58 -0.05 -0.19 -0.04 1.67 0.81 2k5oA1 ARG 164 HD2 -0.87 -0.05 -0.21 -0.04 3.22 2.05 2k5oA1 ARG 164 HD3 -0.24 -0.03 -0.10 -0.04 3.22 2.81 2k5oA1 PRO 165 HA -0.01 0.08 0.49 -0.51 4.44 4.49 2k5oA1 PRO 165 HB2 -0.05 -0.04 0.12 -0.04 2.28 2.27 2k5oA1 PRO 165 HB3 -0.01 0.08 0.10 -0.04 2.02 2.14 2k5oA1 PRO 165 HG2 -0.07 0.08 0.09 -0.04 2.03 2.08 2k5oA1 PRO 165 HG3 -0.08 0.08 0.07 -0.04 2.03 2.06 2k5oA1 PRO 165 HD2 -0.13 0.08 0.19 -0.04 3.68 3.78 2k5oA1 PRO 165 HD3 -0.20 0.27 0.24 -0.04 3.65 3.92 2k5oA1 VAL 166 H -0.14 0.23 0.20 -0.55 8.24 7.98 2k5oA1 VAL 166 HA -0.38 0.05 0.35 -0.75 4.13 3.39 2k5oA1 VAL 166 HB -0.38 0.03 0.07 -0.04 2.12 1.80 2k5oA1 VAL 166 HG13 -0.24 0.01 -0.10 -0.04 0.97 0.59 2k5oA1 VAL 166 HG23 -0.16 0.00 -0.03 -0.04 0.95 0.73 2k5oA1 ASP 167 H -0.00 -0.01 -0.51 -0.55 8.40 7.33 2k5oA1 ASP 167 HA 0.26 0.10 0.39 -0.75 4.63 4.62 2k5oA1 ASP 167 HB2 0.02 -0.04 -0.02 -0.04 2.71 2.62 2k5oA1 ASP 167 HB3 0.04 0.05 -0.04 -0.04 2.70 2.71 2k5oA1 GLN 168 H -0.02 0.33 -0.29 -0.55 8.47 7.95 2k5oA1 GLN 168 HA -0.04 0.14 0.72 -0.75 4.36 4.42 2k5oA1 GLN 168 HB2 -0.15 -0.03 0.06 -0.04 2.15 1.99 2k5oA1 GLN 168 HB3 -0.08 -0.03 0.03 -0.04 2.02 1.90 2k5oA1 GLN 168 HG2 -0.07 0.10 0.06 -0.04 2.40 2.45 2k5oA1 GLN 168 HG3 -0.12 -0.00 -0.15 -0.04 2.39 2.08 2k5oA1 GLN 168 HE21 -0.08 0.01 -0.04 -0.04 6.97 6.81 2k5oA1 GLN 168 HE22 -0.12 -0.02 -0.06 -0.04 7.69 7.44 2k5oA1 TYR 169 H 0.04 0.23 -0.34 -0.55 8.29 7.68 2k5oA1 TYR 169 HA -0.06 0.06 0.58 -0.75 4.56 4.38 2k5oA1 TYR 169 HB2 -0.23 0.06 0.06 -0.04 3.06 2.91 2k5oA1 TYR 169 HB3 -0.05 -0.06 0.02 -0.04 2.98 2.84 2k5oA1 TYR 169 HD2 -0.14 -0.01 -0.12 -0.04 7.15 6.84 2k5oA1 TYR 169 HE2 -0.04 0.02 -0.20 -0.04 6.85 6.59 2k5oA1 ASN 170 H 0.17 -0.05 0.09 -0.55 8.53 8.19 2k5oA1 ASN 170 HA 0.04 0.23 0.58 -0.75 4.76 4.84 2k5oA1 ASN 170 HB2 0.04 0.16 -0.01 -0.04 2.88 3.02 2k5oA1 ASN 170 HB3 0.05 -0.11 0.11 -0.04 2.79 2.79 2k5oA1 ASN 170 HD21 0.06 -0.03 -0.03 -0.04 7.03 6.99 2k5oA1 ASN 170 HD22 0.07 0.10 0.04 -0.04 7.74 7.90 2k5oA1 ASN 171 H 0.11 0.07 0.16 -0.55 8.53 8.33 2k5oA1 ASN 171 HA 0.06 0.13 0.45 -0.75 4.76 4.66 2k5oA1 ASN 171 HB2 0.11 -0.09 0.10 -0.04 2.88 2.96 2k5oA1 ASN 171 HB3 0.04 -0.12 0.01 -0.04 2.79 2.68 2k5oA1 ASN 171 HD21 0.04 0.10 0.02 -0.04 7.03 7.15 2k5oA1 ASN 171 HD22 0.06 -0.09 0.04 -0.04 7.74 7.71 2k5oA1 GLN 172 H 0.04 0.16 0.22 -0.55 8.47 8.34 2k5oA1 GLN 172 HA 0.00 0.13 0.52 -0.75 4.36 4.26 2k5oA1 GLN 172 HB2 0.05 0.10 0.12 -0.04 2.15 2.38 2k5oA1 GLN 172 HB3 0.01 -0.00 0.21 -0.04 2.02 2.20 2k5oA1 GLN 172 HG2 -0.08 0.07 0.01 -0.04 2.40 2.36 2k5oA1 GLN 172 HG3 -0.11 -0.08 -0.06 -0.04 2.39 2.10 2k5oA1 GLN 172 HE21 -0.84 0.05 0.03 -0.04 6.97 6.17 2k5oA1 GLN 172 HE22 -1.54 -0.00 -0.00 -0.04 7.69 6.10 2k5oA1 ASN 173 H -0.04 0.14 -0.00 -0.55 8.53 8.08 2k5oA1 ASN 173 HA -0.12 0.11 0.17 -0.75 4.76 4.17 2k5oA1 ASN 173 HB2 -0.10 0.08 0.05 -0.04 2.88 2.88 2k5oA1 ASN 173 HB3 -0.05 0.03 0.11 -0.04 2.79 2.84 2k5oA1 ASN 173 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 2k5oA1 ASN 173 HD22 -0.00 0.07 0.00 -0.04 7.74 7.77 2k5oA1 ASN 174 H 0.06 0.06 -0.19 -0.55 8.53 7.92 2k5oA1 ASN 174 HA 0.17 0.05 0.26 -0.75 4.76 4.49 2k5oA1 ASN 174 HB2 0.27 0.05 0.05 -0.04 2.88 3.21 2k5oA1 ASN 174 HB3 0.32 0.06 -0.00 -0.04 2.79 3.13 2k5oA1 ASN 174 HD21 0.07 -0.06 -0.04 -0.04 7.03 6.95 2k5oA1 ASN 174 HD22 0.06 0.06 0.01 -0.04 7.74 7.83 2k5oA1 PHE 175 H 0.05 0.37 -0.34 -0.55 8.34 7.87 2k5oA1 PHE 175 HA -0.93 0.06 0.56 -0.75 4.62 3.55 2k5oA1 PHE 175 HB2 -0.81 0.01 0.07 -0.04 3.15 2.38 2k5oA1 PHE 175 HB3 -0.31 0.13 0.19 -0.04 3.06 3.03 2k5oA1 PHE 175 HD2 -0.19 -0.02 0.01 -0.04 7.28 7.05 2k5oA1 PHE 175 HE2 0.12 -0.08 0.05 -0.04 7.38 7.43 2k5oA1 PHE 175 HZ 0.18 0.01 0.02 -0.04 7.32 7.48 2k5oA1 VAL 176 H -0.35 0.44 0.06 -0.55 8.24 7.85 2k5oA1 VAL 176 HA -0.50 0.01 0.37 -0.75 4.13 3.26 2k5oA1 VAL 176 HB -0.29 0.05 0.06 -0.04 2.12 1.90 2k5oA1 VAL 176 HG13 -0.21 -0.00 -0.03 -0.04 0.97 0.68 2k5oA1 VAL 176 HG23 -0.73 0.01 -0.00 -0.04 0.95 0.19 2k5oA1 HIS 177 H 0.03 0.46 -0.49 -0.55 8.41 7.87 2k5oA1 HIS 177 HA -0.05 0.04 0.49 -0.75 4.63 4.35 2k5oA1 HIS 177 HB2 -0.02 0.11 0.02 -0.04 3.26 3.33 2k5oA1 HIS 177 HB3 0.04 0.04 0.15 -0.04 3.20 3.39 2k5oA1 HIS 177 HD2 0.03 -0.01 -0.03 -0.04 6.97 6.92 2k5oA1 HIS 177 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 2k5oA1 ASP 178 H 0.17 0.43 0.06 -0.55 8.40 8.52 2k5oA1 ASP 178 HA 0.02 -0.03 0.38 -0.75 4.63 4.24 2k5oA1 ASP 178 HB2 0.29 0.23 0.27 -0.04 2.71 3.46 2k5oA1 ASP 178 HB3 0.37 0.02 0.05 -0.04 2.70 3.10 2k5oA1 CYS 179 H 0.09 0.72 -0.18 -0.55 8.50 8.59 2k5oA1 CYS 179 HA 0.30 0.10 0.44 -0.75 4.58 4.67 2k5oA1 CYS 179 HB2 -0.22 -0.06 0.03 -0.04 2.97 2.68 2k5oA1 CYS 179 HB3 -0.17 0.06 0.14 -0.04 2.97 2.95 2k5oA1 VAL 180 H -0.02 0.50 -0.09 -0.55 8.24 8.07 2k5oA1 VAL 180 HA -0.01 0.02 0.38 -0.75 4.13 3.77 2k5oA1 VAL 180 HB -0.01 0.17 0.23 -0.04 2.12 2.47 2k5oA1 VAL 180 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.78 2k5oA1 VAL 180 HG23 -0.06 -0.00 -0.06 -0.04 0.95 0.78 2k5oA1 ASN 181 H -0.04 0.66 -0.09 -0.55 8.53 8.50 2k5oA1 ASN 181 HA -0.09 -0.01 0.25 -0.75 4.76 4.15 2k5oA1 ASN 181 HB2 -0.18 0.09 0.04 -0.04 2.88 2.79 2k5oA1 ASN 181 HB3 -0.15 -0.05 0.03 -0.04 2.79 2.57 2k5oA1 ASN 181 HD21 -0.19 0.41 0.02 -0.04 7.03 7.23 2k5oA1 ASN 181 HD22 0.02 -0.07 -0.01 -0.04 7.74 7.64 2k5oA1 ILE 182 H -0.07 0.74 -0.09 -0.55 8.25 8.28 2k5oA1 ILE 182 HA -0.21 -0.00 0.66 -0.75 4.18 3.88 2k5oA1 ILE 182 HB -0.19 0.22 0.12 -0.04 1.89 2.00 2k5oA1 ILE 182 HG12 -0.14 -0.02 0.07 -0.04 1.49 1.35 2k5oA1 ILE 182 HG13 -0.51 -0.04 -0.07 -0.04 1.21 0.55 2k5oA1 ILE 182 HG23 -0.77 -0.02 -0.10 -0.04 0.93 0.00 2k5oA1 ILE 182 HD13 -0.34 -0.02 -0.02 -0.04 0.88 0.46 2k5oA1 THR 183 H 0.00 0.58 -0.11 -0.55 8.28 8.20 2k5oA1 THR 183 HA 0.10 -0.02 0.37 -0.75 4.39 4.08 2k5oA1 THR 183 HB 0.03 0.15 0.25 -0.04 4.32 4.71 2k5oA1 THR 183 HG23 0.10 -0.00 0.12 -0.04 1.22 1.40 2k5oA1 ILE 184 H -0.09 0.27 -0.54 -0.55 8.25 7.35 2k5oA1 ILE 184 HA -0.17 0.07 0.70 -0.75 4.18 4.02 2k5oA1 ILE 184 HB -0.12 0.15 0.22 -0.04 1.89 2.10 2k5oA1 ILE 184 HG12 -0.09 0.27 -0.05 -0.04 1.49 1.57 2k5oA1 ILE 184 HG13 -0.09 -0.07 -0.03 -0.04 1.21 0.98 2k5oA1 ILE 184 HG23 -0.18 -0.04 -0.06 -0.04 0.93 0.61 2k5oA1 ILE 184 HD13 -0.13 -0.02 -0.06 -0.04 0.88 0.62 2k5oA1 LYS 185 H -0.14 0.63 0.13 -0.55 8.42 8.49 2k5oA1 LYS 185 HA -0.16 -0.09 0.28 -0.75 4.32 3.59 2k5oA1 LYS 185 HB2 -0.12 -0.06 0.15 -0.04 1.87 1.79 2k5oA1 LYS 185 HB3 -0.12 0.04 0.17 -0.04 1.79 1.84 2k5oA1 LYS 185 HG2 -0.17 0.12 0.15 -0.04 1.46 1.52 2k5oA1 LYS 185 HG3 -0.15 0.00 -0.20 -0.04 1.46 1.08 2k5oA1 LYS 185 HD2 -0.12 -0.01 0.00 -0.04 1.69 1.53 2k5oA1 LYS 185 HD3 -0.14 0.01 -0.01 -0.04 1.68 1.50 2k5oA1 LYS 185 HE2 -0.09 0.01 0.01 -0.04 2.99 2.88 2k5oA1 LYS 185 HE3 -0.09 -0.05 0.03 -0.04 2.99 2.84 2k5oA1 GLN 186 H -0.16 0.64 -0.36 -0.55 8.47 8.04 2k5oA1 GLN 186 HA -0.19 0.04 0.59 -0.75 4.36 4.05 2k5oA1 GLN 186 HB2 -0.49 -0.07 -0.02 -0.04 2.15 1.53 2k5oA1 GLN 186 HB3 -0.32 0.16 -0.01 -0.04 2.02 1.81 2k5oA1 GLN 186 HG2 -0.26 -0.07 -0.01 -0.04 2.40 2.02 2k5oA1 GLN 186 HG3 -0.01 0.19 0.02 -0.04 2.39 2.56 2k5oA1 GLN 186 HE21 -0.66 -0.04 -0.12 -0.04 6.97 6.11 2k5oA1 GLN 186 HE22 -0.05 -0.00 -0.13 -0.04 7.69 7.47 2k5oA1 HIS 187 H -0.06 0.45 -0.26 -0.55 8.41 8.00 2k5oA1 HIS 187 HA -0.06 0.08 0.10 -0.75 4.63 3.99 2k5oA1 HIS 187 HB2 -0.09 0.19 0.20 -0.04 3.26 3.53 2k5oA1 HIS 187 HB3 -0.29 -0.02 0.20 -0.04 3.20 3.05 2k5oA1 HIS 187 HD2 0.07 -0.11 -0.07 -0.04 6.97 6.82 2k5oA1 HIS 187 HE1 0.12 0.02 -0.04 -0.04 7.75 7.81 2k5oA1 THR 188 H -0.29 0.56 0.08 -0.55 8.28 8.08 2k5oA1 THR 188 HA -0.38 0.07 0.53 -0.75 4.39 3.85 2k5oA1 THR 188 HB -0.19 -0.09 0.03 -0.04 4.32 4.03 2k5oA1 THR 188 HG23 -0.95 0.03 -0.03 -0.04 1.22 0.23 2k5oA1 VAL 189 H -0.13 0.44 -0.28 -0.55 8.24 7.71 2k5oA1 VAL 189 HA -0.05 -0.04 -0.17 -0.75 4.13 3.12 2k5oA1 VAL 189 HB -0.09 0.33 0.20 -0.04 2.12 2.52 2k5oA1 VAL 189 HG13 -0.05 -0.01 0.02 -0.04 0.97 0.89 2k5oA1 VAL 189 HG23 -0.08 -0.06 0.06 -0.04 0.95 0.83 2k5oA1 THR 190 H -0.09 0.36 -0.39 -0.55 8.28 7.61 2k5oA1 THR 190 HA -0.04 0.16 0.65 -0.75 4.39 4.41 2k5oA1 THR 190 HB -0.07 0.07 0.02 -0.04 4.32 4.29 2k5oA1 THR 190 HG23 -0.06 -0.02 -0.12 -0.04 1.22 0.98 2k5oA1 THR 191 H -0.03 0.24 -0.47 -0.55 8.28 7.46 2k5oA1 THR 191 HA 0.00 0.08 0.73 -0.75 4.39 4.45 2k5oA1 THR 191 HB 0.19 0.09 0.17 -0.04 4.32 4.73 2k5oA1 THR 191 HG23 0.10 -0.07 -0.14 -0.04 1.22 1.07 2k5oA1 THR 192 H 0.02 0.33 -0.00 -0.55 8.28 8.08 2k5oA1 THR 192 HA 0.03 -0.02 0.55 -0.75 4.39 4.19 2k5oA1 THR 192 HB 0.02 -0.16 0.27 -0.04 4.32 4.41 2k5oA1 THR 192 HG23 0.06 -0.02 -0.13 -0.04 1.22 1.09 2k5oA1 THR 193 H 0.01 0.08 0.19 -0.55 8.28 8.01 2k5oA1 THR 193 HA -0.00 -0.04 0.35 -0.75 4.39 3.95 2k5oA1 THR 193 HB -0.01 0.31 0.02 -0.04 4.32 4.61 2k5oA1 THR 193 HG23 -0.01 -0.02 0.12 -0.04 1.22 1.27 2k5oA1 LYS 194 H 0.01 -0.19 -0.17 -0.55 8.42 7.51 2k5oA1 LYS 194 HA 0.00 0.08 0.47 -0.75 4.32 4.12 2k5oA1 LYS 194 HB2 0.00 -0.05 0.12 -0.04 1.87 1.91 2k5oA1 LYS 194 HB3 0.00 0.18 -0.22 -0.04 1.79 1.71 2k5oA1 LYS 194 HG2 0.01 -0.08 -0.31 -0.04 1.46 1.04 2k5oA1 LYS 194 HG3 0.01 -0.06 -0.14 -0.04 1.46 1.23 2k5oA1 LYS 194 HD2 0.00 0.07 -0.30 -0.04 1.69 1.43 2k5oA1 LYS 194 HD3 0.01 0.25 -0.14 -0.04 1.68 1.76 2k5oA1 LYS 194 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2k5oA1 LYS 194 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.85 2k5oA1 GLY 195 H 0.01 -0.07 0.15 -0.55 8.43 7.97 2k5oA1 GLY 195 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2k5oA1 GLY 195 HA3 0.01 0.17 0.65 -0.51 4.01 4.32 2k5oA1 GLU 196 H 0.02 -0.04 0.18 -0.55 8.60 8.20 2k5oA1 GLU 196 HA 0.01 0.18 0.69 -0.75 4.29 4.42 2k5oA1 GLU 196 HB2 0.03 0.11 -0.17 -0.04 2.09 2.02 2k5oA1 GLU 196 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 2k5oA1 GLU 196 HG2 -0.00 0.08 -0.15 -0.04 2.34 2.23 2k5oA1 GLU 196 HG3 0.01 -0.02 -0.35 -0.04 2.34 1.94 2k5oA1 ASN 197 H 0.02 0.44 0.21 -0.55 8.53 8.66 2k5oA1 ASN 197 HA 0.13 0.03 0.39 -0.75 4.76 4.55 2k5oA1 ASN 197 HB2 0.04 -0.02 -0.04 -0.04 2.88 2.82 2k5oA1 ASN 197 HB3 0.07 0.12 0.07 -0.04 2.79 3.02 2k5oA1 ASN 197 HD21 0.02 -0.04 -0.25 -0.04 7.03 6.72 2k5oA1 ASN 197 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.67 2k5oA1 PHE 198 H 0.30 0.09 0.11 -0.55 8.34 8.28 2k5oA1 PHE 198 HA 0.01 0.20 0.77 -0.75 4.62 4.85 2k5oA1 PHE 198 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.13 2k5oA1 PHE 198 HB3 -0.01 -0.08 0.09 -0.04 3.06 3.01 2k5oA1 PHE 198 HD2 -0.04 -0.12 -0.14 -0.04 7.28 6.94 2k5oA1 PHE 198 HE2 -0.06 0.10 -0.10 -0.04 7.38 7.27 2k5oA1 PHE 198 HZ 0.06 0.14 -0.12 -0.04 7.32 7.36 2k5oA1 THR 199 H 0.15 0.19 0.22 -0.55 8.28 8.28 2k5oA1 THR 199 HA 0.07 0.24 0.72 -0.75 4.39 4.66 2k5oA1 THR 199 HB 0.06 -0.02 0.10 -0.04 4.32 4.42 2k5oA1 THR 199 HG23 0.04 0.06 -0.13 -0.04 1.22 1.16 2k5oA1 GLU 200 H 0.04 0.29 0.12 -0.55 8.60 8.50 2k5oA1 GLU 200 HA 0.02 0.08 0.26 -0.75 4.29 3.90 2k5oA1 GLU 200 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 2k5oA1 GLU 200 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 2k5oA1 GLU 200 HG2 0.00 0.06 0.02 -0.04 2.34 2.39 2k5oA1 GLU 200 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2k5oA1 THR 201 H 0.01 0.05 -0.46 -0.55 8.28 7.34 2k5oA1 THR 201 HA -0.12 0.10 0.57 -0.75 4.39 4.19 2k5oA1 THR 201 HB -0.03 -0.03 0.08 -0.04 4.32 4.30 2k5oA1 THR 201 HG23 -0.71 0.02 -0.11 -0.04 1.22 0.38 2k5oA1 ASP 202 H 0.08 0.17 0.01 -0.55 8.40 8.11 2k5oA1 ASP 202 HA 0.13 0.08 0.37 -0.75 4.63 4.46 2k5oA1 ASP 202 HB2 0.12 -0.11 0.23 -0.04 2.71 2.91 2k5oA1 ASP 202 HB3 0.15 0.09 0.02 -0.04 2.70 2.91 2k5oA1 VAL 203 H 0.08 0.36 -0.20 -0.55 8.24 7.93 2k5oA1 VAL 203 HA -0.07 0.09 0.51 -0.75 4.13 3.91 2k5oA1 VAL 203 HB -0.00 0.03 0.05 -0.04 2.12 2.15 2k5oA1 VAL 203 HG13 -0.07 0.01 -0.07 -0.04 0.97 0.80 2k5oA1 VAL 203 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 2k5oA1 LYS 204 H -0.04 0.56 -0.09 -0.55 8.42 8.30 2k5oA1 LYS 204 HA -0.04 -0.02 0.36 -0.75 4.32 3.87 2k5oA1 LYS 204 HB2 -0.09 0.09 0.32 -0.04 1.87 2.15 2k5oA1 LYS 204 HB3 -0.06 -0.04 -0.02 -0.04 1.79 1.63 2k5oA1 LYS 204 HG2 -0.03 0.06 0.11 -0.04 1.46 1.57 2k5oA1 LYS 204 HG3 -0.04 -0.06 0.03 -0.04 1.46 1.35 2k5oA1 LYS 204 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2k5oA1 LYS 204 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2k5oA1 LYS 204 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 2k5oA1 LYS 204 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 2k5oA1 MET 205 H -0.10 0.59 -0.08 -0.55 8.47 8.33 2k5oA1 MET 205 HA 0.07 -0.01 0.48 -0.75 4.52 4.30 2k5oA1 MET 205 HB2 0.02 0.10 0.13 -0.04 2.15 2.36 2k5oA1 MET 205 HB3 0.05 0.02 -0.01 -0.04 2.03 2.05 2k5oA1 MET 205 HG2 -0.10 -0.02 -0.03 -0.04 2.63 2.44 2k5oA1 MET 205 HG3 -0.54 -0.04 0.03 -0.04 2.56 1.97 2k5oA1 MET 205 HE3 -1.13 -0.02 0.01 -0.04 2.10 0.92 2k5oA1 MET 206 H -0.22 0.53 -0.12 -0.55 8.47 8.11 2k5oA1 MET 206 HA -0.20 0.03 0.42 -0.75 4.52 4.01 2k5oA1 MET 206 HB2 -0.25 0.09 0.25 -0.04 2.15 2.20 2k5oA1 MET 206 HB3 -0.22 -0.03 0.01 -0.04 2.03 1.75 2k5oA1 MET 206 HG2 -0.48 0.00 0.07 -0.04 2.63 2.18 2k5oA1 MET 206 HG3 -1.24 0.04 0.07 -0.04 2.56 1.39 2k5oA1 MET 206 HE3 -0.26 -0.03 -0.03 -0.04 2.10 1.74 2k5oA1 GLU 207 H -0.09 0.62 -0.23 -0.55 8.60 8.35 2k5oA1 GLU 207 HA -0.06 -0.01 0.26 -0.75 4.29 3.73 2k5oA1 GLU 207 HB2 -0.04 0.14 0.16 -0.04 2.09 2.31 2k5oA1 GLU 207 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.84 2k5oA1 GLU 207 HG2 -0.04 -0.03 -0.03 -0.04 2.34 2.19 2k5oA1 GLU 207 HG3 -0.06 0.09 -0.08 -0.04 2.34 2.25 2k5oA1 ARG 208 H -0.03 0.50 -0.12 -0.55 8.46 8.26 2k5oA1 ARG 208 HA -0.03 -0.03 0.33 -0.75 4.34 3.86 2k5oA1 ARG 208 HB2 0.03 -0.01 0.13 -0.04 1.90 2.00 2k5oA1 ARG 208 HB3 0.04 0.18 0.19 -0.04 1.80 2.17 2k5oA1 ARG 208 HG2 -0.05 -0.06 -0.03 -0.04 1.67 1.48 2k5oA1 ARG 208 HG3 -0.09 0.05 -0.20 -0.04 1.67 1.38 2k5oA1 ARG 208 HD2 -0.06 -0.01 0.07 -0.04 3.22 3.18 2k5oA1 ARG 208 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.17 2k5oA1 VAL 209 H -0.08 0.47 -0.14 -0.55 8.24 7.94 2k5oA1 VAL 209 HA -0.03 0.06 0.56 -0.75 4.13 3.97 2k5oA1 VAL 209 HB -0.07 0.04 0.12 -0.04 2.12 2.18 2k5oA1 VAL 209 HG13 0.12 0.03 -0.07 -0.04 0.97 1.01 2k5oA1 VAL 209 HG23 -0.34 0.02 -0.04 -0.04 0.95 0.55 2k5oA1 VAL 210 H -0.06 0.81 0.08 -0.55 8.24 8.52 2k5oA1 VAL 210 HA -0.03 0.02 0.32 -0.75 4.13 3.68 2k5oA1 VAL 210 HB -0.06 0.08 0.09 -0.04 2.12 2.19 2k5oA1 VAL 210 HG13 -0.03 -0.02 -0.00 -0.04 0.97 0.87 2k5oA1 VAL 210 HG23 -0.07 0.02 0.04 -0.04 0.95 0.90 2k5oA1 GLU 211 H -0.05 0.65 -0.25 -0.55 8.60 8.41 2k5oA1 GLU 211 HA -0.07 0.00 0.49 -0.75 4.29 3.96 2k5oA1 GLU 211 HB2 -0.05 0.08 0.11 -0.04 2.09 2.19 2k5oA1 GLU 211 HB3 -0.05 0.13 0.13 -0.04 1.99 2.16 2k5oA1 GLU 211 HG2 -0.08 -0.06 -0.24 -0.04 2.34 1.92 2k5oA1 GLU 211 HG3 -0.08 -0.04 -0.01 -0.04 2.34 2.17 2k5oA1 GLN 212 H -0.05 0.44 -0.11 -0.55 8.47 8.20 2k5oA1 GLN 212 HA -0.05 -0.01 0.40 -0.75 4.36 3.94 2k5oA1 GLN 212 HB2 -0.03 -0.06 0.13 -0.04 2.15 2.15 2k5oA1 GLN 212 HB3 -0.04 0.03 0.16 -0.04 2.02 2.12 2k5oA1 GLN 212 HG2 -0.02 0.24 0.23 -0.04 2.40 2.81 2k5oA1 GLN 212 HG3 -0.02 -0.01 -0.09 -0.04 2.39 2.23 2k5oA1 GLN 212 HE21 -0.05 0.11 0.07 -0.04 6.97 7.07 2k5oA1 GLN 212 HE22 -0.05 -0.02 0.03 -0.04 7.69 7.60 2k5oA1 MET 213 H -0.03 0.51 -0.20 -0.55 8.47 8.21 2k5oA1 MET 213 HA -0.02 0.02 0.47 -0.75 4.52 4.24 2k5oA1 MET 213 HB2 -0.02 0.06 0.09 -0.04 2.15 2.23 2k5oA1 MET 213 HB3 -0.02 -0.04 -0.06 -0.04 2.03 1.87 2k5oA1 MET 213 HG2 0.00 0.00 -0.02 -0.04 2.63 2.58 2k5oA1 MET 213 HG3 0.01 0.09 0.02 -0.04 2.56 2.64 2k5oA1 MET 213 HE3 0.00 0.01 -0.20 -0.04 2.10 1.87 2k5oA1 CYS 214 H -0.06 0.67 -0.16 -0.55 8.50 8.40 2k5oA1 CYS 214 HA -0.08 -0.05 0.36 -0.75 4.58 4.06 2k5oA1 CYS 214 HB2 -0.08 0.04 0.12 -0.04 2.97 3.02 2k5oA1 CYS 214 HB3 -0.12 0.16 0.29 -0.04 2.97 3.27 2k5oA1 VAL 215 H -0.08 0.65 -0.10 -0.55 8.24 8.15 2k5oA1 VAL 215 HA -0.03 -0.06 0.54 -0.75 4.13 3.84 2k5oA1 VAL 215 HB -0.04 0.14 0.20 -0.04 2.12 2.38 2k5oA1 VAL 215 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.90 2k5oA1 VAL 215 HG23 -0.18 0.00 0.03 -0.04 0.95 0.77 2k5oA1 THR 216 H -0.02 0.66 -0.08 -0.55 8.28 8.30 2k5oA1 THR 216 HA 0.01 -0.04 0.22 -0.75 4.39 3.82 2k5oA1 THR 216 HB -0.02 0.12 0.21 -0.04 4.32 4.59 2k5oA1 THR 216 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.14 2k5oA1 GLN 217 H -0.04 0.63 -0.11 -0.55 8.47 8.40 2k5oA1 GLN 217 HA -0.08 0.04 0.62 -0.75 4.36 4.18 2k5oA1 GLN 217 HB2 -0.16 -0.15 0.13 -0.04 2.15 1.93 2k5oA1 GLN 217 HB3 -0.08 0.10 0.13 -0.04 2.02 2.13 2k5oA1 GLN 217 HG2 -0.08 -0.05 -0.02 -0.04 2.40 2.21 2k5oA1 GLN 217 HG3 -0.09 0.20 0.19 -0.04 2.39 2.65 2k5oA1 GLN 217 HE21 -0.52 -0.04 -0.20 -0.04 6.97 6.17 2k5oA1 GLN 217 HE22 -0.13 -0.05 -0.06 -0.04 7.69 7.41 2k5oA1 TYR 218 H 0.01 0.64 -0.09 -0.55 8.29 8.29 2k5oA1 TYR 218 HA -0.13 -0.10 0.36 -0.75 4.56 3.93 2k5oA1 TYR 218 HB2 -0.42 -0.06 0.12 -0.04 3.06 2.66 2k5oA1 TYR 218 HB3 -0.20 0.21 0.36 -0.04 2.98 3.31 2k5oA1 TYR 218 HD2 -0.03 0.07 0.01 -0.04 7.15 7.16 2k5oA1 TYR 218 HE2 0.05 0.01 -0.03 -0.04 6.85 6.85 2k5oA1 GLN 219 H 0.00 0.70 -0.21 -0.55 8.47 8.41 2k5oA1 GLN 219 HA -0.42 -0.04 0.26 -0.75 4.36 3.40 2k5oA1 GLN 219 HB2 -0.03 0.19 0.08 -0.04 2.15 2.35 2k5oA1 GLN 219 HB3 -0.04 -0.05 0.08 -0.04 2.02 1.97 2k5oA1 GLN 219 HG2 0.14 -0.09 0.00 -0.04 2.40 2.42 2k5oA1 GLN 219 HG3 0.18 0.28 -0.01 -0.04 2.39 2.81 2k5oA1 GLN 219 HE21 0.11 -0.04 -0.03 -0.04 6.97 6.96 2k5oA1 GLN 219 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.64 2k5oA1 LYS 220 H -0.13 0.46 -0.43 -0.55 8.42 7.77 2k5oA1 LYS 220 HA -0.05 0.07 0.76 -0.75 4.32 4.35 2k5oA1 LYS 220 HB2 -0.09 0.21 0.23 -0.04 1.87 2.19 2k5oA1 LYS 220 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.72 2k5oA1 LYS 220 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.45 2k5oA1 LYS 220 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.43 2k5oA1 LYS 220 HD2 -0.05 -0.09 -0.10 -0.04 1.69 1.41 2k5oA1 LYS 220 HD3 -0.04 0.10 0.09 -0.04 1.68 1.78 2k5oA1 LYS 220 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2k5oA1 LYS 220 HE3 -0.02 0.02 0.00 -0.04 2.99 2.94 2k5oA1 GLU 221 H -0.14 0.35 0.07 -0.55 8.60 8.34 2k5oA1 GLU 221 HA -0.00 0.02 0.29 -0.75 4.29 3.85 2k5oA1 GLU 221 HB2 0.05 0.07 0.14 -0.04 2.09 2.31 2k5oA1 GLU 221 HB3 0.09 -0.09 0.07 -0.04 1.99 2.03 2k5oA1 GLU 221 HG2 -0.27 0.17 -0.02 -0.04 2.34 2.18 2k5oA1 GLU 221 HG3 -0.57 -0.01 -0.05 -0.04 2.34 1.66 2k5oA1 SER 222 H -0.31 0.76 -0.18 -0.55 8.46 8.18 2k5oA1 SER 222 HA -0.10 -0.01 0.46 -0.75 4.49 4.09 2k5oA1 SER 222 HB2 -1.30 -0.04 0.02 -0.04 3.95 2.59 2k5oA1 SER 222 HB3 -0.53 0.10 0.06 -0.04 3.93 3.52 2k5oA1 GLN 223 H -0.02 0.41 -0.18 -0.55 8.47 8.13 2k5oA1 GLN 223 HA 0.25 -0.01 0.46 -0.75 4.36 4.31 2k5oA1 GLN 223 HB2 0.01 0.11 0.25 -0.04 2.15 2.49 2k5oA1 GLN 223 HB3 0.04 -0.04 0.06 -0.04 2.02 2.04 2k5oA1 GLN 223 HG2 0.05 -0.08 0.06 -0.04 2.40 2.39 2k5oA1 GLN 223 HG3 -0.00 0.16 0.15 -0.04 2.39 2.65 2k5oA1 GLN 223 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 2k5oA1 GLN 223 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 2k5oA1 ALA 224 H 0.03 0.66 -0.09 -0.55 8.40 8.46 2k5oA1 ALA 224 HA 0.03 0.02 0.35 -0.75 4.34 3.99 2k5oA1 ALA 224 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 2k5oA1 TYR 225 H 0.11 0.35 -0.43 -0.55 8.29 7.77 2k5oA1 TYR 225 HA -0.08 -0.02 0.58 -0.75 4.56 4.28 2k5oA1 TYR 225 HB2 -0.11 -0.17 0.06 -0.04 3.06 2.80 2k5oA1 TYR 225 HB3 -0.19 0.15 0.28 -0.04 2.98 3.18 2k5oA1 TYR 225 HD2 -0.70 -0.01 -0.07 -0.04 7.15 6.34 2k5oA1 TYR 225 HE2 -0.62 0.03 -0.04 -0.04 6.85 6.18 2k5oA1 TYR 226 H 0.04 0.60 0.10 -0.55 8.29 8.48 2k5oA1 TYR 226 HA -0.38 0.01 0.36 -0.75 4.56 3.80 2k5oA1 TYR 226 HB2 -0.00 0.06 0.13 -0.04 3.06 3.21 2k5oA1 TYR 226 HB3 -0.04 -0.02 0.06 -0.04 2.98 2.93 2k5oA1 TYR 226 HD2 0.05 0.03 -0.09 -0.04 7.15 7.10 2k5oA1 TYR 226 HE2 0.17 -0.05 -0.03 -0.04 6.85 6.90 2k5oA1 ASP 227 H 0.04 0.60 -0.28 -0.55 8.40 8.21 2k5oA1 ASP 227 HA 0.01 -0.01 0.45 -0.75 4.63 4.32 2k5oA1 ASP 227 HB2 0.01 0.11 0.07 -0.04 2.71 2.86 2k5oA1 ASP 227 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64 2k5oA1 GLY 228 H -0.13 0.39 -0.67 -0.55 8.43 7.47 2k5oA1 GLY 228 HA2 -0.05 0.02 0.45 -0.51 4.01 3.92 2k5oA1 GLY 228 HA3 -0.11 0.01 0.34 -0.51 4.01 3.75 2k5oA1 ARG 229 H -0.22 0.23 0.07 -0.55 8.46 7.99 2k5oA1 ARG 229 HA -0.12 -0.02 0.27 -0.75 4.34 3.72 2k5oA1 ARG 229 HB2 -0.10 0.21 -0.10 -0.04 1.90 1.88 2k5oA1 ARG 229 HB3 -0.11 -0.06 0.16 -0.04 1.80 1.76 2k5oA1 ARG 229 HG2 -0.44 0.12 0.10 -0.04 1.67 1.40 2k5oA1 ARG 229 HG3 -0.30 -0.03 0.05 -0.04 1.67 1.35 2k5oA1 ARG 229 HD2 -1.69 -0.03 -0.09 -0.04 3.22 1.38 2k5oA1 ARG 229 HD3 -0.33 -0.03 0.03 -0.04 3.22 2.84 2k5oA1 ARG 230 H -0.05 0.44 0.45 -0.55 8.46 8.75 2k5oA1 ARG 230 HA -0.02 -0.07 0.43 -0.75 4.34 3.92 2k5oA1 ARG 230 HB2 -0.02 -0.01 0.37 -0.04 1.90 2.20 2k5oA1 ARG 230 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 2k5oA1 ARG 230 HG2 -0.01 0.03 -0.35 -0.04 1.67 1.30 2k5oA1 ARG 230 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 2k5oA1 ARG 230 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2k5oA1 ARG 230 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 2k5oA1 SER 231 H -0.02 0.07 0.13 -0.55 8.46 8.09 2k5oA1 SER 231 HA -0.02 0.16 0.55 -0.75 4.49 4.43 2k5oA1 SER 231 HB2 -0.02 0.07 0.25 -0.04 3.95 4.21 2k5oA1 SER 231 HB3 -0.01 -0.09 0.22 -0.04 3.93 4.01 2k5oA1 SER 232 H -0.01 0.31 0.01 -0.55 8.46 8.23 2k5oA1 SER 232 HA -0.00 0.04 0.12 -0.75 4.49 3.90 2k5oA1 SER 232 HB2 -0.00 -0.03 -0.15 -0.04 3.95 3.72 2k5oA1 SER 232 HB3 -0.01 0.17 0.09 -0.04 3.93 4.15