============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 6 0.840 31.159 14.497 12.515 -99.200 -91.000 PHE 35 1.000 22.090 17.277 18.816 -99.200 -91.000 HIS 41 0.900 28.683 7.978 21.339 -99.200 -91.000 PHE 45 1.000 25.276 9.069 28.465 -99.200 -91.000 PHE 47 1.000 22.165 12.322 19.951 -99.200 -91.000 PHE 52 1.000 17.435 11.271 12.629 -99.200 -91.000 HIS 53 0.900 11.773 7.353 17.790 -99.200 -91.000 PHE 59 1.000 5.118 17.446 13.089 -99.200 -91.000 PHE 66 1.000 21.407 7.606 24.382 -99.200 -91.000 HIS 69 0.900 17.674 1.674 20.031 -99.200 -91.000 TYR 78 0.840 22.887 18.785 31.529 -99.200 -91.000 PHE 82 1.000 18.241 18.994 29.216 -99.200 -91.000 PHE 87 1.000 9.502 26.611 26.004 -99.200 -91.000 HIS 91 0.900 9.511 24.544 17.409 -99.200 -91.000 PHE 111 1.000 18.221 14.339 17.279 -99.200 -91.000 PHE 112 1.000 10.911 18.611 17.113 -99.200 -91.000 TRP 120 1.040 2.248 22.009 15.023 -99.200 -91.000 TRP6 120 1.020 2.811 22.333 12.746 -99.200 -91.000 HIS 125 0.900 8.002 19.568 21.514 -99.200 -91.000 PHE 128 1.000 18.863 20.972 20.288 -99.200 -91.000 TYR 163 0.840 32.429 19.601 11.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r99A1 SER 138 HA 0.01 -0.12 0.20 -0.75 4.49 3.83 2r99A1 SER 138 HB2 0.01 -0.00 -0.06 -0.04 3.95 3.86 2r99A1 SER 138 HB3 0.01 -0.02 0.04 -0.04 3.93 3.91 2r99A1 ASN 139 H 0.02 0.00 0.09 -0.55 8.53 8.09 2r99A1 ASN 139 HA 0.03 -0.03 0.29 -0.75 4.76 4.29 2r99A1 ASN 139 HB2 0.02 -0.04 0.15 -0.04 2.88 2.96 2r99A1 ASN 139 HB3 0.03 0.22 0.13 -0.04 2.79 3.12 2r99A1 ASN 139 HD21 0.01 -0.07 0.03 -0.04 7.03 6.95 2r99A1 ASN 139 HD22 0.01 0.05 0.02 -0.04 7.74 7.77 2r99A1 PRO 140 HA 0.06 0.15 0.59 -0.51 4.44 4.73 2r99A1 PRO 140 HB2 0.09 -0.08 0.01 -0.04 2.28 2.26 2r99A1 PRO 140 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 2r99A1 PRO 140 HG2 0.05 -0.04 0.02 -0.04 2.03 2.03 2r99A1 PRO 140 HG3 0.04 0.13 0.07 -0.04 2.03 2.23 2r99A1 PRO 140 HD2 0.05 0.08 0.28 -0.04 3.68 4.06 2r99A1 PRO 140 HD3 0.04 0.08 0.14 -0.04 3.65 3.87 2r99A1 GLN 141 H 0.13 0.28 0.34 -0.55 8.47 8.67 2r99A1 GLN 141 HA 0.14 0.30 1.05 -0.75 4.36 5.09 2r99A1 GLN 141 HB2 0.22 -0.02 0.21 -0.04 2.15 2.52 2r99A1 GLN 141 HB3 0.21 -0.02 0.11 -0.04 2.02 2.28 2r99A1 GLN 141 HG2 0.06 -0.03 0.03 -0.04 2.40 2.41 2r99A1 GLN 141 HG3 0.06 0.13 -0.15 -0.04 2.39 2.39 2r99A1 GLN 141 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 2r99A1 GLN 141 HE22 0.01 0.11 -0.01 -0.04 7.69 7.76 2r99A1 VAL 142 H 0.19 0.63 0.40 -0.55 8.24 8.91 2r99A1 VAL 142 HA 0.04 0.12 1.13 -0.75 4.13 4.67 2r99A1 VAL 142 HB -0.02 0.13 0.22 -0.04 2.12 2.40 2r99A1 VAL 142 HG13 0.07 -0.03 -0.16 -0.04 0.97 0.81 2r99A1 VAL 142 HG23 0.28 -0.01 -0.14 -0.04 0.95 1.05 2r99A1 TYR 143 H -0.37 0.59 0.37 -0.55 8.29 8.33 2r99A1 TYR 143 HA 0.10 0.31 1.09 -0.75 4.56 5.30 2r99A1 TYR 143 HB2 0.05 0.01 -0.06 -0.04 3.06 3.02 2r99A1 TYR 143 HB3 -0.02 -0.03 -0.22 -0.04 2.98 2.67 2r99A1 TYR 143 HD2 -0.45 -0.03 -0.44 -0.04 7.15 6.19 2r99A1 TYR 143 HE2 -0.18 0.05 -0.33 -0.04 6.85 6.35 2r99A1 MET 144 H 0.21 0.62 0.35 -0.55 8.47 9.10 2r99A1 MET 144 HA 0.08 0.26 0.87 -0.75 4.52 4.98 2r99A1 MET 144 HB2 0.17 -0.08 0.10 -0.04 2.15 2.31 2r99A1 MET 144 HB3 0.17 0.05 -0.01 -0.04 2.03 2.20 2r99A1 MET 144 HG2 0.05 0.06 0.07 -0.04 2.63 2.76 2r99A1 MET 144 HG3 0.07 -0.04 -0.37 -0.04 2.56 2.17 2r99A1 MET 144 HE3 -0.46 -0.00 -0.11 -0.04 2.10 1.49 2r99A1 ASP 145 H 0.18 0.69 0.22 -0.55 8.40 8.95 2r99A1 ASP 145 HA 0.12 0.16 0.91 -0.75 4.63 5.07 2r99A1 ASP 145 HB2 0.12 -0.07 0.13 -0.04 2.71 2.85 2r99A1 ASP 145 HB3 0.08 0.04 -0.02 -0.04 2.70 2.76 2r99A1 ILE 146 H 0.07 0.67 0.39 -0.55 8.25 8.83 2r99A1 ILE 146 HA 0.11 0.29 0.87 -0.75 4.18 4.69 2r99A1 ILE 146 HB 0.03 -0.04 0.05 -0.04 1.89 1.89 2r99A1 ILE 146 HG12 0.09 0.02 -0.17 -0.04 1.49 1.40 2r99A1 ILE 146 HG13 0.01 -0.03 -0.17 -0.04 1.21 0.98 2r99A1 ILE 146 HG23 0.01 0.01 -0.23 -0.04 0.93 0.67 2r99A1 ILE 146 HD13 0.19 0.02 -0.25 -0.04 0.88 0.79 2r99A1 LYS 147 H 0.08 0.70 0.39 -0.55 8.42 9.03 2r99A1 LYS 147 HA 0.04 0.12 0.85 -0.75 4.32 4.57 2r99A1 LYS 147 HB2 0.05 -0.07 -0.11 -0.04 1.87 1.70 2r99A1 LYS 147 HB3 0.06 -0.02 0.06 -0.04 1.79 1.85 2r99A1 LYS 147 HG2 0.03 0.16 -0.52 -0.04 1.46 1.09 2r99A1 LYS 147 HG3 0.03 -0.05 -0.49 -0.04 1.46 0.91 2r99A1 LYS 147 HD2 0.03 0.02 -0.16 -0.04 1.69 1.53 2r99A1 LYS 147 HD3 0.03 -0.06 -0.13 -0.04 1.68 1.48 2r99A1 LYS 147 HE2 0.03 -0.03 -0.10 -0.04 2.99 2.85 2r99A1 LYS 147 HE3 0.05 -0.10 -0.10 -0.04 2.99 2.80 2r99A1 ILE 148 H 0.02 0.73 0.17 -0.55 8.25 8.63 2r99A1 ILE 148 HA 0.03 0.31 1.11 -0.75 4.18 4.88 2r99A1 ILE 148 HB 0.01 0.01 0.08 -0.04 1.89 1.94 2r99A1 ILE 148 HG12 -0.00 0.04 -0.12 -0.04 1.49 1.37 2r99A1 ILE 148 HG13 0.01 -0.15 -0.38 -0.04 1.21 0.65 2r99A1 ILE 148 HG23 0.01 0.02 -0.16 -0.04 0.93 0.75 2r99A1 ILE 148 HD13 -0.02 0.02 -0.24 -0.04 0.88 0.60 2r99A1 GLY 149 H 0.03 0.63 0.19 -0.55 8.43 8.74 2r99A1 GLY 149 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 2r99A1 GLY 149 HA3 0.02 0.03 0.63 -0.51 4.01 4.17 2r99A1 ASN 150 H 0.01 0.12 0.15 -0.55 8.53 8.26 2r99A1 ASN 150 HA 0.02 0.23 0.76 -0.75 4.76 5.01 2r99A1 ASN 150 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 2r99A1 ASN 150 HB3 0.01 0.00 0.18 -0.04 2.79 2.95 2r99A1 ASN 150 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2r99A1 ASN 150 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73 2r99A1 LYS 151 H 0.02 0.49 -0.57 -0.55 8.42 7.81 2r99A1 LYS 151 HA 0.01 0.21 0.70 -0.75 4.32 4.49 2r99A1 LYS 151 HB2 0.01 -0.09 -0.06 -0.04 1.87 1.69 2r99A1 LYS 151 HB3 0.01 0.11 0.11 -0.04 1.79 1.98 2r99A1 LYS 151 HG2 0.01 0.26 -0.26 -0.04 1.46 1.43 2r99A1 LYS 151 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.37 2r99A1 LYS 151 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2r99A1 LYS 151 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 2r99A1 LYS 151 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2r99A1 LYS 151 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2r99A1 PRO 152 HA 0.03 0.07 0.68 -0.51 4.44 4.71 2r99A1 PRO 152 HB2 0.02 0.00 0.04 -0.04 2.28 2.29 2r99A1 PRO 152 HB3 0.02 -0.01 0.09 -0.04 2.02 2.09 2r99A1 PRO 152 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2r99A1 PRO 152 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2r99A1 PRO 152 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2r99A1 PRO 152 HD3 0.02 0.27 0.30 -0.04 3.65 4.19 2r99A1 ALA 153 H 0.03 0.68 0.49 -0.55 8.40 9.06 2r99A1 ALA 153 HA 0.01 0.18 0.83 -0.75 4.34 4.61 2r99A1 ALA 153 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 2r99A1 GLY 154 H 0.03 0.20 0.29 -0.55 8.43 8.41 2r99A1 GLY 154 HA2 0.03 0.04 0.29 -0.51 4.01 3.85 2r99A1 GLY 154 HA3 0.02 0.18 0.91 -0.51 4.01 4.62 2r99A1 ARG 155 H 0.04 0.18 0.19 -0.55 8.46 8.32 2r99A1 ARG 155 HA 0.10 0.29 0.98 -0.75 4.34 4.95 2r99A1 ARG 155 HB2 0.05 -0.01 -0.08 -0.04 1.90 1.82 2r99A1 ARG 155 HB3 0.05 -0.04 0.05 -0.04 1.80 1.82 2r99A1 ARG 155 HG2 0.15 -0.04 -0.49 -0.04 1.67 1.25 2r99A1 ARG 155 HG3 0.18 0.06 -0.22 -0.04 1.67 1.65 2r99A1 ARG 155 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.06 2r99A1 ARG 155 HD3 0.05 0.00 -0.19 -0.04 3.22 3.04 2r99A1 ILE 156 H 0.13 0.73 0.39 -0.55 8.25 8.95 2r99A1 ILE 156 HA 0.07 0.18 1.04 -0.75 4.18 4.72 2r99A1 ILE 156 HB 0.12 -0.02 0.14 -0.04 1.89 2.08 2r99A1 ILE 156 HG12 0.03 0.07 -0.03 -0.04 1.49 1.52 2r99A1 ILE 156 HG13 0.05 -0.03 -0.18 -0.04 1.21 1.01 2r99A1 ILE 156 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.81 2r99A1 ILE 156 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 2r99A1 GLN 157 H 0.09 0.60 0.34 -0.55 8.47 8.95 2r99A1 GLN 157 HA 0.25 0.30 1.06 -0.75 4.36 5.22 2r99A1 GLN 157 HB2 0.08 -0.18 0.18 -0.04 2.15 2.19 2r99A1 GLN 157 HB3 0.16 0.07 0.03 -0.04 2.02 2.24 2r99A1 GLN 157 HG2 0.39 0.06 -0.11 -0.04 2.40 2.69 2r99A1 GLN 157 HG3 0.15 -0.04 -0.22 -0.04 2.39 2.23 2r99A1 GLN 157 HE21 -0.03 0.03 -0.06 -0.04 6.97 6.87 2r99A1 GLN 157 HE22 0.06 -0.02 -0.10 -0.04 7.69 7.60 2r99A1 MET 158 H 0.18 0.77 0.40 -0.55 8.47 9.28 2r99A1 MET 158 HA 0.02 0.21 1.18 -0.75 4.52 5.18 2r99A1 MET 158 HB2 0.11 -0.02 -0.07 -0.04 2.15 2.12 2r99A1 MET 158 HB3 -0.06 0.03 -0.14 -0.04 2.03 1.82 2r99A1 MET 158 HG2 -0.03 -0.00 -0.30 -0.04 2.63 2.26 2r99A1 MET 158 HG3 0.07 -0.08 -0.75 -0.04 2.56 1.76 2r99A1 MET 158 HE3 0.18 0.01 -0.27 -0.04 2.10 1.98 2r99A1 LEU 159 H -0.02 0.66 0.40 -0.55 8.37 8.87 2r99A1 LEU 159 HA 0.04 0.28 0.97 -0.75 4.35 4.89 2r99A1 LEU 159 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 2r99A1 LEU 159 HB3 -0.02 -0.05 0.19 -0.04 1.64 1.72 2r99A1 LEU 159 HG -0.00 -0.01 -0.29 -0.04 1.64 1.29 2r99A1 LEU 159 HD13 0.02 0.04 -0.03 -0.04 0.93 0.91 2r99A1 LEU 159 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2r99A1 LEU 160 H 0.05 0.78 0.30 -0.55 8.37 8.95 2r99A1 LEU 160 HA 0.01 0.18 0.97 -0.75 4.35 4.76 2r99A1 LEU 160 HB2 0.10 0.01 0.15 -0.04 1.64 1.85 2r99A1 LEU 160 HB3 0.15 -0.03 0.05 -0.04 1.64 1.77 2r99A1 LEU 160 HG 0.13 0.06 -0.18 -0.04 1.64 1.61 2r99A1 LEU 160 HD13 0.28 0.02 -0.08 -0.04 0.93 1.10 2r99A1 LEU 160 HD23 0.04 0.00 -0.27 -0.04 0.89 0.62 2r99A1 ARG 161 H 0.06 0.81 0.27 -0.55 8.46 9.05 2r99A1 ARG 161 HA 0.02 0.11 0.46 -0.75 4.34 4.17 2r99A1 ARG 161 HB2 0.03 0.07 0.11 -0.04 1.90 2.07 2r99A1 ARG 161 HB3 0.01 -0.11 0.12 -0.04 1.80 1.78 2r99A1 ARG 161 HG2 -0.04 0.04 -0.18 -0.04 1.67 1.45 2r99A1 ARG 161 HG3 -0.03 0.01 -0.13 -0.04 1.67 1.48 2r99A1 ARG 161 HD2 -0.01 0.03 -0.21 -0.04 3.22 3.00 2r99A1 ARG 161 HD3 -0.02 0.05 -0.12 -0.04 3.22 3.08 2r99A1 SER 162 H 0.04 0.54 0.10 -0.55 8.46 8.59 2r99A1 SER 162 HA 0.04 0.02 0.18 -0.75 4.49 3.96 2r99A1 SER 162 HB2 0.02 0.04 0.02 -0.04 3.95 3.99 2r99A1 SER 162 HB3 0.04 0.03 0.04 -0.04 3.93 4.00 2r99A1 ASP 163 H 0.02 0.04 -0.28 -0.55 8.40 7.63 2r99A1 ASP 163 HA 0.01 0.14 0.45 -0.75 4.63 4.47 2r99A1 ASP 163 HB2 0.01 0.06 0.04 -0.04 2.71 2.77 2r99A1 ASP 163 HB3 0.01 0.00 0.07 -0.04 2.70 2.74 2r99A1 VAL 164 H 0.02 0.18 -0.31 -0.55 8.24 7.57 2r99A1 VAL 164 HA 0.00 0.20 0.78 -0.75 4.13 4.37 2r99A1 VAL 164 HB 0.01 0.03 0.10 -0.04 2.12 2.22 2r99A1 VAL 164 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 2r99A1 VAL 164 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 2r99A1 VAL 165 H 0.03 0.57 0.07 -0.55 8.24 8.36 2r99A1 VAL 165 HA 0.01 0.22 0.88 -0.75 4.13 4.48 2r99A1 VAL 165 HB 0.04 -0.18 0.17 -0.04 2.12 2.11 2r99A1 VAL 165 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.84 2r99A1 VAL 165 HG23 0.10 0.01 0.13 -0.04 0.95 1.15 2r99A1 PRO 166 HA 0.02 -0.01 0.41 -0.51 4.44 4.36 2r99A1 PRO 166 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.22 2r99A1 PRO 166 HB3 0.00 0.19 0.13 -0.04 2.02 2.30 2r99A1 PRO 166 HG2 -0.02 -0.09 0.09 -0.04 2.03 1.97 2r99A1 PRO 166 HG3 -0.01 0.12 0.03 -0.04 2.03 2.13 2r99A1 PRO 166 HD2 -0.00 0.15 0.01 -0.04 3.68 3.80 2r99A1 PRO 166 HD3 0.00 0.30 -0.32 -0.04 3.65 3.59 2r99A1 MET 167 H -0.01 0.18 -0.10 -0.55 8.47 7.98 2r99A1 MET 167 HA -0.00 0.12 0.40 -0.75 4.52 4.29 2r99A1 MET 167 HB2 -0.05 -0.02 0.06 -0.04 2.15 2.10 2r99A1 MET 167 HB3 -0.37 0.04 -0.00 -0.04 2.03 1.65 2r99A1 MET 167 HG2 -0.16 0.03 0.00 -0.04 2.63 2.47 2r99A1 MET 167 HG3 -0.08 -0.01 0.04 -0.04 2.56 2.47 2r99A1 MET 167 HE3 -0.57 0.00 -0.02 -0.04 2.10 1.47 2r99A1 THR 168 H 0.05 0.09 -0.25 -0.55 8.28 7.62 2r99A1 THR 168 HA 0.17 0.10 0.42 -0.75 4.39 4.32 2r99A1 THR 168 HB 0.02 0.09 0.09 -0.04 4.32 4.48 2r99A1 THR 168 HG23 -0.32 0.01 -0.10 -0.04 1.22 0.77 2r99A1 ALA 169 H 0.03 0.64 -0.06 -0.55 8.40 8.46 2r99A1 ALA 169 HA 0.11 0.02 0.39 -0.75 4.34 4.11 2r99A1 ALA 169 HB3 0.09 0.02 -0.11 -0.04 1.41 1.36 2r99A1 GLU 170 H 0.02 0.58 -0.21 -0.55 8.60 8.46 2r99A1 GLU 170 HA 0.00 0.01 0.37 -0.75 4.29 3.91 2r99A1 GLU 170 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 2r99A1 GLU 170 HB3 0.04 0.07 0.15 -0.04 1.99 2.21 2r99A1 GLU 170 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 2r99A1 GLU 170 HG3 -0.09 -0.03 -0.25 -0.04 2.34 1.93 2r99A1 ASN 171 H -0.04 0.49 -0.19 -0.55 8.53 8.24 2r99A1 ASN 171 HA -0.29 -0.03 0.48 -0.75 4.76 4.17 2r99A1 ASN 171 HB2 -0.27 0.05 0.16 -0.04 2.88 2.78 2r99A1 ASN 171 HB3 -0.02 0.15 0.18 -0.04 2.79 3.07 2r99A1 ASN 171 HD21 0.27 0.29 0.11 -0.04 7.03 7.66 2r99A1 ASN 171 HD22 0.25 -0.01 -0.02 -0.04 7.74 7.92 2r99A1 PHE 172 H 0.09 0.48 -0.16 -0.55 8.34 8.20 2r99A1 PHE 172 HA 0.03 0.03 0.32 -0.75 4.62 4.24 2r99A1 PHE 172 HB2 -0.16 0.06 0.05 -0.04 3.15 3.06 2r99A1 PHE 172 HB3 0.09 0.07 0.06 -0.04 3.06 3.24 2r99A1 PHE 172 HD2 0.14 0.05 -0.19 -0.04 7.28 7.23 2r99A1 PHE 172 HE2 -0.92 -0.01 -0.16 -0.04 7.38 6.25 2r99A1 PHE 172 HZ -0.61 -0.01 -0.16 -0.04 7.32 6.49 2r99A1 ARG 173 H 0.11 0.61 -0.18 -0.55 8.46 8.45 2r99A1 ARG 173 HA 0.04 -0.01 0.35 -0.75 4.34 3.97 2r99A1 ARG 173 HB2 0.07 0.06 0.09 -0.04 1.90 2.07 2r99A1 ARG 173 HB3 -0.02 0.11 0.16 -0.04 1.80 2.01 2r99A1 ARG 173 HG2 -0.04 -0.06 -0.15 -0.04 1.67 1.38 2r99A1 ARG 173 HG3 0.03 -0.04 -0.01 -0.04 1.67 1.61 2r99A1 ARG 173 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 2r99A1 ARG 173 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 2r99A1 CYS 174 H -0.15 0.68 -0.08 -0.55 8.50 8.40 2r99A1 CYS 174 HA -0.21 -0.05 0.43 -0.75 4.58 3.99 2r99A1 CYS 174 HB2 -0.29 0.17 0.19 -0.04 2.97 3.00 2r99A1 CYS 174 HB3 -0.36 -0.10 0.03 -0.04 2.97 2.50 2r99A1 LEU 175 H -0.38 0.54 -0.18 -0.55 8.37 7.80 2r99A1 LEU 175 HA -0.75 0.12 0.68 -0.75 4.35 3.65 2r99A1 LEU 175 HB2 -1.01 0.10 0.14 -0.04 1.64 0.83 2r99A1 LEU 175 HB3 -1.90 -0.14 0.12 -0.04 1.64 -0.32 2r99A1 LEU 175 HG -0.37 0.10 0.07 -0.04 1.64 1.40 2r99A1 LEU 175 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.81 2r99A1 LEU 175 HD23 -0.26 0.02 -0.06 -0.04 0.89 0.55 2r99A1 CYS 176 H -0.35 0.51 -0.20 -0.55 8.50 7.91 2r99A1 CYS 176 HA -0.10 -0.01 0.70 -0.75 4.58 4.43 2r99A1 CYS 176 HB2 -0.15 0.17 0.14 -0.04 2.97 3.08 2r99A1 CYS 176 HB3 -0.21 -0.08 0.05 -0.04 2.97 2.69 2r99A1 THR 177 H -0.19 0.39 -0.03 -0.55 8.28 7.90 2r99A1 THR 177 HA -0.11 0.14 0.66 -0.75 4.39 4.32 2r99A1 THR 177 HB -0.09 0.01 0.11 -0.04 4.32 4.31 2r99A1 THR 177 HG23 -0.10 0.03 0.01 -0.04 1.22 1.12 2r99A1 HIS 178 H -0.24 0.38 -0.16 -0.55 8.41 7.85 2r99A1 HIS 178 HA -0.37 0.26 0.27 -0.75 4.63 4.03 2r99A1 HIS 178 HB2 -0.16 0.30 0.02 -0.04 3.26 3.38 2r99A1 HIS 178 HB3 -0.18 -0.07 0.10 -0.04 3.20 3.00 2r99A1 HIS 178 HD2 -0.21 0.15 -0.45 -0.04 6.97 6.41 2r99A1 HIS 178 HE1 -0.12 0.19 -0.15 -0.04 7.75 7.63 2r99A1 GLU 179 H -0.20 0.13 -0.13 -0.55 8.60 7.85 2r99A1 GLU 179 HA -0.11 0.16 0.26 -0.75 4.29 3.84 2r99A1 GLU 179 HB2 -0.10 0.03 0.11 -0.04 2.09 2.09 2r99A1 GLU 179 HB3 -0.10 0.01 0.03 -0.04 1.99 1.89 2r99A1 GLU 179 HG2 -0.19 -0.07 0.07 -0.04 2.34 2.11 2r99A1 GLU 179 HG3 -0.15 0.04 -0.17 -0.04 2.34 2.01 2r99A1 LYS 180 H -0.40 0.08 -0.34 -0.55 8.42 7.20 2r99A1 LYS 180 HA -0.20 0.23 0.87 -0.75 4.32 4.46 2r99A1 LYS 180 HB2 -0.75 -0.01 -0.00 -0.04 1.87 1.07 2r99A1 LYS 180 HB3 -0.31 0.05 0.14 -0.04 1.79 1.63 2r99A1 LYS 180 HG2 -0.30 -0.11 -0.09 -0.04 1.46 0.92 2r99A1 LYS 180 HG3 -0.30 -0.01 0.00 -0.04 1.46 1.12 2r99A1 LYS 180 HD2 -0.14 0.04 0.02 -0.04 1.69 1.57 2r99A1 LYS 180 HD3 -0.16 0.13 -0.18 -0.04 1.68 1.44 2r99A1 LYS 180 HE2 -0.14 -0.05 -0.06 -0.04 2.99 2.69 2r99A1 LYS 180 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.77 2r99A1 GLY 181 H -0.28 0.41 -0.23 -0.55 8.43 7.78 2r99A1 GLY 181 HA2 -0.06 0.05 0.26 -0.51 4.01 3.75 2r99A1 GLY 181 HA3 -0.01 0.14 0.61 -0.51 4.01 4.24 2r99A1 PHE 182 H -0.71 0.16 -0.01 -0.55 8.34 7.23 2r99A1 PHE 182 HA -0.25 0.14 0.55 -0.75 4.62 4.30 2r99A1 PHE 182 HB2 -0.41 -0.03 0.05 -0.04 3.15 2.72 2r99A1 PHE 182 HB3 -0.13 0.14 -0.09 -0.04 3.06 2.94 2r99A1 PHE 182 HD2 -0.27 0.03 -0.35 -0.04 7.28 6.65 2r99A1 PHE 182 HE2 -0.06 0.06 -0.22 -0.04 7.38 7.12 2r99A1 PHE 182 HZ -0.09 0.03 -0.20 -0.04 7.32 7.02 2r99A1 GLY 183 H -0.75 0.33 0.19 -0.55 8.43 7.66 2r99A1 GLY 183 HA2 -1.07 0.01 0.39 -0.51 4.01 2.83 2r99A1 GLY 183 HA3 -1.46 0.17 0.63 -0.51 4.01 2.84 2r99A1 PHE 184 H -0.44 0.65 0.27 -0.55 8.34 8.27 2r99A1 PHE 184 HA -0.00 0.03 0.24 -0.75 4.62 4.13 2r99A1 PHE 184 HB2 -0.08 0.08 0.03 -0.04 3.15 3.14 2r99A1 PHE 184 HB3 0.04 -0.07 0.01 -0.04 3.06 3.00 2r99A1 PHE 184 HD2 -0.10 -0.02 -0.12 -0.04 7.28 7.01 2r99A1 PHE 184 HE2 -0.70 0.07 0.01 -0.04 7.38 6.72 2r99A1 PHE 184 HZ -0.09 0.06 0.00 -0.04 7.32 7.26 2r99A1 LYS 185 H 0.73 0.09 -0.16 -0.55 8.42 8.52 2r99A1 LYS 185 HA 0.13 0.04 0.23 -0.75 4.32 3.97 2r99A1 LYS 185 HB2 -0.11 -0.01 0.04 -0.04 1.87 1.75 2r99A1 LYS 185 HB3 -0.18 -0.00 0.03 -0.04 1.79 1.59 2r99A1 LYS 185 HG2 -0.02 0.04 -0.21 -0.04 1.46 1.23 2r99A1 LYS 185 HG3 0.00 0.03 -0.15 -0.04 1.46 1.30 2r99A1 LYS 185 HD2 -0.16 -0.05 0.06 -0.04 1.69 1.49 2r99A1 LYS 185 HD3 -0.19 -0.01 -0.01 -0.04 1.68 1.42 2r99A1 LYS 185 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.94 2r99A1 LYS 185 HE3 -0.01 0.28 0.23 -0.04 2.99 3.44 2r99A1 GLY 186 H 0.10 0.74 0.32 -0.55 8.43 9.05 2r99A1 GLY 186 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 2r99A1 GLY 186 HA3 0.09 0.06 0.60 -0.51 4.01 4.25 2r99A1 SER 187 H 0.19 0.52 -0.22 -0.55 8.46 8.40 2r99A1 SER 187 HA 0.24 0.15 0.65 -0.75 4.49 4.78 2r99A1 SER 187 HB2 0.29 -0.18 0.03 -0.04 3.95 4.05 2r99A1 SER 187 HB3 0.34 0.09 0.01 -0.04 3.93 4.33 2r99A1 SER 188 H 0.19 0.08 0.17 -0.55 8.46 8.36 2r99A1 SER 188 HA 0.15 0.30 1.06 -0.75 4.49 5.24 2r99A1 SER 188 HB2 0.13 0.09 0.03 -0.04 3.95 4.16 2r99A1 SER 188 HB3 0.10 0.03 -0.09 -0.04 3.93 3.92 2r99A1 PHE 189 H 0.32 0.63 0.26 -0.55 8.34 9.00 2r99A1 PHE 189 HA -0.08 0.10 0.96 -0.75 4.62 4.84 2r99A1 PHE 189 HB2 -0.01 0.02 0.17 -0.04 3.15 3.28 2r99A1 PHE 189 HB3 -0.09 0.02 -0.03 -0.04 3.06 2.92 2r99A1 PHE 189 HD2 -0.06 0.02 -0.41 -0.04 7.28 6.79 2r99A1 PHE 189 HE2 0.05 0.02 -0.21 -0.04 7.38 7.19 2r99A1 PHE 189 HZ 0.28 -0.02 -0.17 -0.04 7.32 7.38 2r99A1 HIS 190 H -0.18 0.16 0.14 -0.55 8.41 7.99 2r99A1 HIS 190 HA 0.05 0.16 0.51 -0.75 4.63 4.60 2r99A1 HIS 190 HB2 0.03 0.11 0.08 -0.04 3.26 3.44 2r99A1 HIS 190 HB3 0.04 -0.03 -0.06 -0.04 3.20 3.11 2r99A1 HIS 190 HD2 -0.08 -0.07 -0.03 -0.04 6.97 6.75 2r99A1 HIS 190 HE1 -0.04 0.07 -0.22 -0.04 7.75 7.52 2r99A1 ARG 191 H -0.36 0.25 -0.05 -0.55 8.46 7.75 2r99A1 ARG 191 HA -0.05 0.45 0.88 -0.75 4.34 4.87 2r99A1 ARG 191 HB2 -0.11 0.03 -0.18 -0.04 1.90 1.59 2r99A1 ARG 191 HB3 -0.34 -0.15 0.10 -0.04 1.80 1.37 2r99A1 ARG 191 HG2 -0.13 -0.05 -0.20 -0.04 1.67 1.26 2r99A1 ARG 191 HG3 -0.04 0.10 0.01 -0.04 1.67 1.70 2r99A1 ARG 191 HD2 -0.00 0.06 -0.06 -0.04 3.22 3.17 2r99A1 ARG 191 HD3 -0.09 -0.08 -0.07 -0.04 3.22 2.94 2r99A1 ILE 192 H -0.03 0.73 0.19 -0.55 8.25 8.59 2r99A1 ILE 192 HA -0.06 0.13 1.09 -0.75 4.18 4.59 2r99A1 ILE 192 HB -0.01 0.05 -0.07 -0.04 1.89 1.82 2r99A1 ILE 192 HG12 0.00 -0.11 -0.16 -0.04 1.49 1.18 2r99A1 ILE 192 HG13 0.01 -0.06 -0.59 -0.04 1.21 0.54 2r99A1 ILE 192 HG23 -0.03 0.02 -0.23 -0.04 0.93 0.66 2r99A1 ILE 192 HD13 0.02 0.05 -0.08 -0.04 0.88 0.82 2r99A1 ILE 193 H -0.06 0.65 0.27 -0.55 8.25 8.56 2r99A1 ILE 193 HA 0.03 0.35 0.95 -0.75 4.18 4.77 2r99A1 ILE 193 HB 0.03 -0.16 0.14 -0.04 1.89 1.85 2r99A1 ILE 193 HG12 0.04 0.15 -0.12 -0.04 1.49 1.51 2r99A1 ILE 193 HG13 -0.05 -0.14 -0.37 -0.04 1.21 0.60 2r99A1 ILE 193 HG23 0.21 0.04 -0.09 -0.04 0.93 1.06 2r99A1 ILE 193 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 2r99A1 PRO 194 HA 0.05 -0.01 0.37 -0.51 4.44 4.34 2r99A1 PRO 194 HB2 0.04 -0.00 -0.06 -0.04 2.28 2.22 2r99A1 PRO 194 HB3 0.03 0.05 0.01 -0.04 2.02 2.07 2r99A1 PRO 194 HG2 0.02 0.03 -0.18 -0.04 2.03 1.86 2r99A1 PRO 194 HG3 0.02 0.21 -0.08 -0.04 2.03 2.14 2r99A1 PRO 194 HD2 0.05 0.07 -0.15 -0.04 3.68 3.60 2r99A1 PRO 194 HD3 0.03 0.18 0.02 -0.04 3.65 3.83 2r99A1 GLN 195 H 0.07 0.12 0.11 -0.55 8.47 8.23 2r99A1 GLN 195 HA 0.10 0.06 0.23 -0.75 4.36 4.00 2r99A1 GLN 195 HB2 0.08 0.21 -0.15 -0.04 2.15 2.24 2r99A1 GLN 195 HB3 0.08 -0.02 0.17 -0.04 2.02 2.21 2r99A1 GLN 195 HG2 0.04 -0.00 -0.03 -0.04 2.40 2.37 2r99A1 GLN 195 HG3 0.05 0.01 0.03 -0.04 2.39 2.44 2r99A1 GLN 195 HE21 0.03 0.04 -0.06 -0.04 6.97 6.94 2r99A1 GLN 195 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2r99A1 PHE 196 H 0.20 0.24 -0.38 -0.55 8.34 7.85 2r99A1 PHE 196 HA 0.16 0.12 0.78 -0.75 4.62 4.92 2r99A1 PHE 196 HB2 0.12 0.08 -0.25 -0.04 3.15 3.05 2r99A1 PHE 196 HB3 0.06 0.07 0.05 -0.04 3.06 3.20 2r99A1 PHE 196 HD2 0.07 -0.01 -0.08 -0.04 7.28 7.22 2r99A1 PHE 196 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.16 2r99A1 PHE 196 HZ 0.08 -0.01 -0.09 -0.04 7.32 7.26 2r99A1 MET 197 H -0.02 0.50 0.27 -0.55 8.47 8.67 2r99A1 MET 197 HA 0.04 0.12 0.72 -0.75 4.52 4.64 2r99A1 MET 197 HB2 0.05 -0.00 -0.12 -0.04 2.15 2.04 2r99A1 MET 197 HB3 -0.07 0.07 -0.31 -0.04 2.03 1.68 2r99A1 MET 197 HG2 -1.26 0.01 -0.23 -0.04 2.63 1.11 2r99A1 MET 197 HG3 -1.34 -0.05 -0.15 -0.04 2.56 0.98 2r99A1 MET 197 HE3 -0.42 -0.02 -0.16 -0.04 2.10 1.46 2r99A1 CYS 198 H 0.05 0.56 0.28 -0.55 8.50 8.85 2r99A1 CYS 198 HA -0.02 0.21 0.97 -0.75 4.58 4.99 2r99A1 CYS 198 HB2 -0.02 -0.08 0.18 -0.04 2.97 3.00 2r99A1 CYS 198 HB3 -0.12 0.04 -0.02 -0.04 2.97 2.83 2r99A1 GLN 199 H -0.06 0.85 0.34 -0.55 8.47 9.05 2r99A1 GLN 199 HA -0.14 0.20 1.09 -0.75 4.36 4.76 2r99A1 GLN 199 HB2 -0.20 -0.04 -0.04 -0.04 2.15 1.81 2r99A1 GLN 199 HB3 -0.35 0.02 0.17 -0.04 2.02 1.82 2r99A1 GLN 199 HG2 -0.24 -0.08 -0.15 -0.04 2.40 1.89 2r99A1 GLN 199 HG3 -0.09 0.13 0.01 -0.04 2.39 2.40 2r99A1 GLN 199 HE21 0.07 0.07 -0.05 -0.04 6.97 7.02 2r99A1 GLN 199 HE22 0.14 -0.07 -0.07 -0.04 7.69 7.65 2r99A1 GLY 200 H -0.87 0.66 0.41 -0.55 8.43 8.08 2r99A1 GLY 200 HA2 -0.36 0.09 0.88 -0.51 4.01 4.11 2r99A1 GLY 200 HA3 -1.15 0.07 0.40 -0.51 4.01 2.81 2r99A1 GLY 201 H -0.15 0.29 0.13 -0.55 8.43 8.16 2r99A1 GLY 201 HA2 0.45 0.08 0.27 -0.51 4.01 4.29 2r99A1 GLY 201 HA3 0.36 0.27 0.45 -0.51 4.01 4.58 2r99A1 ASP 202 H 0.07 0.17 -0.28 -0.55 8.40 7.81 2r99A1 ASP 202 HA -0.18 0.18 0.62 -0.75 4.63 4.49 2r99A1 ASP 202 HB2 -0.14 0.20 -0.01 -0.04 2.71 2.71 2r99A1 ASP 202 HB3 -0.22 0.09 0.17 -0.04 2.70 2.70 2r99A1 PHE 203 H -0.49 0.40 -0.02 -0.55 8.34 7.68 2r99A1 PHE 203 HA -0.05 0.16 0.46 -0.75 4.62 4.43 2r99A1 PHE 203 HB2 0.09 0.15 0.14 -0.04 3.15 3.49 2r99A1 PHE 203 HB3 0.16 -0.03 -0.04 -0.04 3.06 3.11 2r99A1 PHE 203 HD2 0.09 0.03 -0.16 -0.04 7.28 7.20 2r99A1 PHE 203 HE2 -0.12 0.06 -0.02 -0.04 7.38 7.26 2r99A1 PHE 203 HZ -0.02 0.16 -0.04 -0.04 7.32 7.38 2r99A1 THR 204 H -0.49 -0.23 -0.26 -0.55 8.28 6.75 2r99A1 THR 204 HA -0.10 0.38 1.01 -0.75 4.39 4.92 2r99A1 THR 204 HB -0.15 0.13 0.02 -0.04 4.32 4.28 2r99A1 THR 204 HG23 -0.34 0.03 -0.09 -0.04 1.22 0.78 2r99A1 ASN 205 H -0.35 -0.24 0.03 -0.55 8.53 7.42 2r99A1 ASN 205 HA -0.09 0.40 0.95 -0.75 4.76 5.27 2r99A1 ASN 205 HB2 -0.16 -0.28 0.01 -0.04 2.88 2.40 2r99A1 ASN 205 HB3 -0.09 0.10 0.02 -0.04 2.79 2.78 2r99A1 ASN 205 HD21 -0.08 0.10 -0.13 -0.04 7.03 6.89 2r99A1 ASN 205 HD22 -0.09 -0.06 -0.28 -0.04 7.74 7.27 2r99A1 HIS 206 H -0.44 0.01 0.04 -0.55 8.41 7.47 2r99A1 HIS 206 HA -0.09 0.08 0.39 -0.75 4.63 4.26 2r99A1 HIS 206 HB2 -0.02 0.20 -0.13 -0.04 3.26 3.27 2r99A1 HIS 206 HB3 0.01 -0.01 0.14 -0.04 3.20 3.30 2r99A1 HIS 206 HD2 0.00 0.08 -0.37 -0.04 6.97 6.64 2r99A1 HIS 206 HE1 0.12 0.06 -0.05 -0.04 7.75 7.83 2r99A1 ASN 207 H -0.28 -0.31 -0.21 -0.55 8.53 7.18 2r99A1 ASN 207 HA -0.25 0.29 0.82 -0.75 4.76 4.87 2r99A1 ASN 207 HB2 -0.05 0.05 0.12 -0.04 2.88 2.96 2r99A1 ASN 207 HB3 -0.04 0.17 -0.18 -0.04 2.79 2.70 2r99A1 ASN 207 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 2r99A1 ASN 207 HD22 -0.02 0.06 -0.04 -0.04 7.74 7.70 2r99A1 GLY 208 H -0.51 -0.17 0.08 -0.55 8.43 7.28 2r99A1 GLY 208 HA2 -0.12 0.00 0.25 -0.51 4.01 3.64 2r99A1 GLY 208 HA3 -0.03 0.31 0.65 -0.51 4.01 4.43 2r99A1 THR 209 H -0.14 -0.07 -0.14 -0.55 8.28 7.37 2r99A1 THR 209 HA -0.05 0.30 0.82 -0.75 4.39 4.71 2r99A1 THR 209 HB -0.05 0.05 0.09 -0.04 4.32 4.37 2r99A1 THR 209 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.03 2r99A1 GLY 210 H -0.15 -0.21 -0.09 -0.55 8.43 7.43 2r99A1 GLY 210 HA2 -0.13 0.40 0.81 -0.51 4.01 4.57 2r99A1 GLY 210 HA3 -0.20 -0.22 0.33 -0.51 4.01 3.41 2r99A1 GLY 211 H -0.36 0.02 0.14 -0.55 8.43 7.68 2r99A1 GLY 211 HA2 -0.89 -0.04 0.46 -0.51 4.01 3.02 2r99A1 GLY 211 HA3 -0.28 0.13 0.82 -0.51 4.01 4.16 2r99A1 LYS 212 H -0.31 0.27 0.17 -0.55 8.42 7.99 2r99A1 LYS 212 HA -0.02 0.24 0.47 -0.75 4.32 4.26 2r99A1 LYS 212 HB2 -0.08 0.09 -0.05 -0.04 1.87 1.78 2r99A1 LYS 212 HB3 -0.16 0.06 -0.07 -0.04 1.79 1.58 2r99A1 LYS 212 HG2 -0.21 -0.17 -0.13 -0.04 1.46 0.91 2r99A1 LYS 212 HG3 -0.26 0.08 -0.26 -0.04 1.46 0.98 2r99A1 LYS 212 HD2 -0.31 0.04 -0.13 -0.04 1.69 1.24 2r99A1 LYS 212 HD3 -0.26 -0.03 -0.12 -0.04 1.68 1.23 2r99A1 LYS 212 HE2 -0.63 -0.06 -0.12 -0.04 2.99 2.15 2r99A1 LYS 212 HE3 -2.01 0.04 -0.16 -0.04 2.99 0.82 2r99A1 SER 213 H 0.13 0.48 0.11 -0.55 8.46 8.63 2r99A1 SER 213 HA 0.17 0.17 0.58 -0.75 4.49 4.65 2r99A1 SER 213 HB2 0.13 -0.09 0.08 -0.04 3.95 4.02 2r99A1 SER 213 HB3 0.47 0.13 -0.00 -0.04 3.93 4.49 2r99A1 ILE 214 H -0.28 0.15 0.12 -0.55 8.25 7.69 2r99A1 ILE 214 HA 0.09 0.16 0.43 -0.75 4.18 4.10 2r99A1 ILE 214 HB -0.35 0.04 0.10 -0.04 1.89 1.63 2r99A1 ILE 214 HG12 -0.88 -0.07 0.09 -0.04 1.49 0.59 2r99A1 ILE 214 HG13 -1.71 0.04 -0.22 -0.04 1.21 -0.71 2r99A1 ILE 214 HG23 -0.36 0.01 0.02 -0.04 0.93 0.56 2r99A1 ILE 214 HD13 -0.44 0.01 -0.11 -0.04 0.88 0.29 2r99A1 TYR 215 H -0.15 0.03 -0.49 -0.55 8.29 7.13 2r99A1 TYR 215 HA -0.02 0.19 0.65 -0.75 4.56 4.62 2r99A1 TYR 215 HB2 -0.03 0.05 -0.17 -0.04 3.06 2.88 2r99A1 TYR 215 HB3 -0.04 0.01 0.06 -0.04 2.98 2.97 2r99A1 TYR 215 HD2 -0.45 0.06 -0.09 -0.04 7.15 6.63 2r99A1 TYR 215 HE2 -0.61 0.04 -0.05 -0.04 6.85 6.19 2r99A1 GLY 216 H 0.09 0.34 -0.32 -0.55 8.43 7.99 2r99A1 GLY 216 HA2 0.05 0.05 0.28 -0.51 4.01 3.88 2r99A1 GLY 216 HA3 0.09 0.18 0.59 -0.51 4.01 4.36 2r99A1 LYS 217 H 0.04 0.16 0.12 -0.55 8.42 8.18 2r99A1 LYS 217 HA 0.01 0.02 0.40 -0.75 4.32 3.99 2r99A1 LYS 217 HB2 0.02 -0.02 0.14 -0.04 1.87 1.98 2r99A1 LYS 217 HB3 0.00 0.06 -0.00 -0.04 1.79 1.82 2r99A1 LYS 217 HG2 -0.03 0.02 0.07 -0.04 1.46 1.48 2r99A1 LYS 217 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 2r99A1 LYS 217 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 2r99A1 LYS 217 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 2r99A1 LYS 217 HE2 -0.04 0.01 0.02 -0.04 2.99 2.93 2r99A1 LYS 217 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2r99A1 LYS 218 H 0.10 0.12 -0.18 -0.55 8.42 7.90 2r99A1 LYS 218 HA 0.14 0.49 0.85 -0.75 4.32 5.04 2r99A1 LYS 218 HB2 0.04 -0.05 -0.09 -0.04 1.87 1.72 2r99A1 LYS 218 HB3 0.00 -0.00 -0.12 -0.04 1.79 1.63 2r99A1 LYS 218 HG2 0.01 0.15 -0.33 -0.04 1.46 1.25 2r99A1 LYS 218 HG3 0.02 -0.21 -0.73 -0.04 1.46 0.50 2r99A1 LYS 218 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 2r99A1 LYS 218 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 2r99A1 LYS 218 HE2 -0.00 -0.06 -0.09 -0.04 2.99 2.80 2r99A1 LYS 218 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 2r99A1 PHE 219 H -0.08 0.52 0.16 -0.55 8.34 8.38 2r99A1 PHE 219 HA -0.00 0.17 0.66 -0.75 4.62 4.70 2r99A1 PHE 219 HB2 -0.10 -0.07 0.07 -0.04 3.15 3.01 2r99A1 PHE 219 HB3 0.07 0.04 -0.19 -0.04 3.06 2.94 2r99A1 PHE 219 HD2 0.05 0.05 -0.17 -0.04 7.28 7.17 2r99A1 PHE 219 HE2 0.05 0.06 -0.12 -0.04 7.38 7.32 2r99A1 PHE 219 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 2r99A1 ASP 220 H 0.11 0.13 0.08 -0.55 8.40 8.17 2r99A1 ASP 220 HA -0.04 0.00 0.33 -0.75 4.63 4.16 2r99A1 ASP 220 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 2r99A1 ASP 220 HB3 -0.01 0.14 -0.05 -0.04 2.70 2.73 2r99A1 ASP 221 H -0.06 0.07 0.20 -0.55 8.40 8.07 2r99A1 ASP 221 HA -0.17 0.04 0.68 -0.75 4.63 4.42 2r99A1 ASP 221 HB2 -0.06 0.04 0.14 -0.04 2.71 2.79 2r99A1 ASP 221 HB3 -0.48 0.05 -0.07 -0.04 2.70 2.15 2r99A1 GLU 222 H -0.12 0.10 0.18 -0.55 8.60 8.22 2r99A1 GLU 222 HA -0.06 0.09 0.31 -0.75 4.29 3.88 2r99A1 GLU 222 HB2 -0.04 -0.05 0.22 -0.04 2.09 2.18 2r99A1 GLU 222 HB3 -0.05 0.09 0.03 -0.04 1.99 2.02 2r99A1 GLU 222 HG2 -0.02 0.08 0.05 -0.04 2.34 2.41 2r99A1 GLU 222 HG3 0.05 0.08 0.02 -0.04 2.34 2.46 2r99A1 ASN 223 H -0.29 0.24 0.14 -0.55 8.53 8.07 2r99A1 ASN 223 HA -0.25 0.15 0.29 -0.75 4.76 4.19 2r99A1 ASN 223 HB2 -0.04 -0.08 0.18 -0.04 2.88 2.90 2r99A1 ASN 223 HB3 -0.07 0.27 0.12 -0.04 2.79 3.07 2r99A1 ASN 223 HD21 -0.02 0.40 0.02 -0.04 7.03 7.39 2r99A1 ASN 223 HD22 -0.04 0.06 -0.11 -0.04 7.74 7.61 2r99A1 PHE 224 H 0.04 0.22 0.07 -0.55 8.34 8.12 2r99A1 PHE 224 HA 0.04 0.19 0.86 -0.75 4.62 4.95 2r99A1 PHE 224 HB2 0.03 0.05 0.10 -0.04 3.15 3.30 2r99A1 PHE 224 HB3 0.05 -0.06 0.21 -0.04 3.06 3.23 2r99A1 PHE 224 HD2 0.06 0.06 -0.13 -0.04 7.28 7.23 2r99A1 PHE 224 HE2 0.03 -0.02 -0.43 -0.04 7.38 6.92 2r99A1 PHE 224 HZ -0.01 -0.03 -0.19 -0.04 7.32 7.05 2r99A1 ILE 225 H 0.02 0.08 -0.16 -0.55 8.25 7.64 2r99A1 ILE 225 HA 0.06 0.09 0.31 -0.75 4.18 3.88 2r99A1 ILE 225 HB 0.01 -0.02 0.08 -0.04 1.89 1.91 2r99A1 ILE 225 HG12 0.03 0.04 0.03 -0.04 1.49 1.55 2r99A1 ILE 225 HG13 0.02 -0.14 0.06 -0.04 1.21 1.11 2r99A1 ILE 225 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 2r99A1 ILE 225 HD13 0.01 0.03 0.04 -0.04 0.88 0.91 2r99A1 LEU 226 H 0.02 0.05 -0.08 -0.55 8.37 7.81 2r99A1 LEU 226 HA -0.01 0.07 0.55 -0.75 4.35 4.21 2r99A1 LEU 226 HB2 -0.03 0.08 0.09 -0.04 1.64 1.74 2r99A1 LEU 226 HB3 -0.07 0.03 -0.04 -0.04 1.64 1.51 2r99A1 LEU 226 HG -0.01 -0.07 -0.04 -0.04 1.64 1.48 2r99A1 LEU 226 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.81 2r99A1 LEU 226 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.80 2r99A1 LYS 227 H -0.02 0.12 0.21 -0.55 8.42 8.17 2r99A1 LYS 227 HA 0.01 0.21 0.88 -0.75 4.32 4.66 2r99A1 LYS 227 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 2r99A1 LYS 227 HB3 0.05 -0.05 0.07 -0.04 1.79 1.82 2r99A1 LYS 227 HG2 0.03 0.11 -0.00 -0.04 1.46 1.55 2r99A1 LYS 227 HG3 0.04 -0.01 0.00 -0.04 1.46 1.45 2r99A1 LYS 227 HD2 0.08 -0.12 0.00 -0.04 1.69 1.61 2r99A1 LYS 227 HD3 0.09 0.15 -0.44 -0.04 1.68 1.43 2r99A1 LYS 227 HE2 0.06 0.10 0.02 -0.04 2.99 3.13 2r99A1 LYS 227 HE3 0.05 -0.08 -0.01 -0.04 2.99 2.92 2r99A1 HIS 228 H 0.17 0.17 0.05 -0.55 8.41 8.26 2r99A1 HIS 228 HA -0.05 0.14 0.55 -0.75 4.63 4.52 2r99A1 HIS 228 HB2 -0.13 -0.03 -0.11 -0.04 3.26 2.95 2r99A1 HIS 228 HB3 -0.12 -0.06 0.05 -0.04 3.20 3.03 2r99A1 HIS 228 HD2 0.07 0.00 -0.11 -0.04 6.97 6.89 2r99A1 HIS 228 HE1 0.20 0.20 -0.07 -0.04 7.75 8.04 2r99A1 THR 229 H -0.02 0.40 0.07 -0.55 8.28 8.18 2r99A1 THR 229 HA 0.02 0.08 0.30 -0.75 4.39 4.03 2r99A1 THR 229 HB 0.00 0.02 0.06 -0.04 4.32 4.36 2r99A1 THR 229 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 2r99A1 GLY 230 H 0.00 0.22 -0.11 -0.55 8.43 7.99 2r99A1 GLY 230 HA2 0.02 -0.03 0.21 -0.51 4.01 3.70 2r99A1 GLY 230 HA3 0.01 0.12 0.24 -0.51 4.01 3.87 2r99A1 PRO 231 HA 0.03 0.03 0.06 -0.51 4.44 4.06 2r99A1 PRO 231 HB2 0.02 0.04 -0.13 -0.04 2.28 2.17 2r99A1 PRO 231 HB3 0.03 0.11 -0.42 -0.04 2.02 1.70 2r99A1 PRO 231 HG2 0.01 0.03 -0.07 -0.04 2.03 1.96 2r99A1 PRO 231 HG3 0.02 0.08 -0.05 -0.04 2.03 2.04 2r99A1 PRO 231 HD2 0.01 0.13 0.11 -0.04 3.68 3.89 2r99A1 PRO 231 HD3 0.03 0.06 -0.00 -0.04 3.65 3.70 2r99A1 GLY 232 H 0.01 0.75 0.21 -0.55 8.43 8.85 2r99A1 GLY 232 HA2 -0.01 0.01 0.34 -0.51 4.01 3.83 2r99A1 GLY 232 HA3 -0.02 0.08 0.42 -0.51 4.01 3.98 2r99A1 LEU 233 H -0.04 0.09 -0.02 -0.55 8.37 7.85 2r99A1 LEU 233 HA -0.16 0.22 1.09 -0.75 4.35 4.74 2r99A1 LEU 233 HB2 -0.10 -0.06 0.06 -0.04 1.64 1.49 2r99A1 LEU 233 HB3 -0.21 0.06 0.06 -0.04 1.64 1.51 2r99A1 LEU 233 HG -0.06 0.15 -0.29 -0.04 1.64 1.40 2r99A1 LEU 233 HD13 -0.08 -0.00 0.08 -0.04 0.93 0.89 2r99A1 LEU 233 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.74 2r99A1 LEU 234 H -0.39 0.60 0.15 -0.55 8.37 8.19 2r99A1 LEU 234 HA -0.37 0.33 0.92 -0.75 4.35 4.47 2r99A1 LEU 234 HB2 -0.95 -0.13 -0.00 -0.04 1.64 0.51 2r99A1 LEU 234 HB3 -1.81 0.03 -0.18 -0.04 1.64 -0.36 2r99A1 LEU 234 HG -0.35 -0.03 -0.28 -0.04 1.64 0.93 2r99A1 LEU 234 HD13 -0.76 -0.00 -0.21 -0.04 0.93 -0.09 2r99A1 LEU 234 HD23 -0.32 0.04 -0.17 -0.04 0.89 0.40 2r99A1 SER 235 H -0.50 0.62 0.34 -0.55 8.46 8.37 2r99A1 SER 235 HA -0.09 0.20 0.85 -0.75 4.49 4.70 2r99A1 SER 235 HB2 -0.43 -0.03 -0.36 -0.04 3.95 3.09 2r99A1 SER 235 HB3 -1.66 -0.00 -0.15 -0.04 3.93 2.07 2r99A1 MET 236 H 0.28 0.50 0.17 -0.55 8.47 8.87 2r99A1 MET 236 HA 0.37 0.12 0.78 -0.75 4.52 5.03 2r99A1 MET 236 HB2 0.19 -0.21 0.21 -0.04 2.15 2.30 2r99A1 MET 236 HB3 0.14 0.18 0.03 -0.04 2.03 2.35 2r99A1 MET 236 HG2 0.09 0.03 0.03 -0.04 2.63 2.73 2r99A1 MET 236 HG3 -0.04 -0.06 0.03 -0.04 2.56 2.44 2r99A1 MET 236 HE3 0.16 0.00 -0.17 -0.04 2.10 2.06 2r99A1 ALA 237 H 0.38 0.28 0.06 -0.55 8.40 8.57 2r99A1 ALA 237 HA 0.48 0.07 0.55 -0.75 4.34 4.68 2r99A1 ALA 237 HB3 0.21 -0.01 -0.13 -0.04 1.41 1.44 2r99A1 ASN 238 H 0.28 0.29 0.15 -0.55 8.53 8.70 2r99A1 ASN 238 HA 0.07 0.18 0.34 -0.75 4.76 4.59 2r99A1 ASN 238 HB2 -0.01 -0.04 0.03 -0.04 2.88 2.82 2r99A1 ASN 238 HB3 0.04 0.08 -0.29 -0.04 2.79 2.58 2r99A1 ASN 238 HD21 -0.46 0.40 0.03 -0.04 7.03 6.96 2r99A1 ASN 238 HD22 -0.01 -0.12 -0.10 -0.04 7.74 7.47 2r99A1 SER 239 H 0.01 0.23 0.04 -0.55 8.46 8.19 2r99A1 SER 239 HA 0.03 0.17 0.78 -0.75 4.49 4.72 2r99A1 SER 239 HB2 0.01 0.00 0.17 -0.04 3.95 4.09 2r99A1 SER 239 HB3 0.02 0.04 -0.05 -0.04 3.93 3.90 2r99A1 GLY 240 H -0.02 0.08 -0.17 -0.55 8.43 7.77 2r99A1 GLY 240 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 2r99A1 GLY 240 HA3 -0.00 0.25 0.78 -0.51 4.01 4.52 2r99A1 PRO 241 HA 0.04 -0.02 0.46 -0.51 4.44 4.42 2r99A1 PRO 241 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 2r99A1 PRO 241 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 2r99A1 PRO 241 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 2r99A1 PRO 241 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2r99A1 PRO 241 HD2 0.00 0.14 0.18 -0.04 3.68 3.96 2r99A1 PRO 241 HD3 -0.01 0.11 0.18 -0.04 3.65 3.89 2r99A1 ASN 242 H 0.01 0.06 0.22 -0.55 8.53 8.27 2r99A1 ASN 242 HA -0.06 -0.14 0.39 -0.75 4.76 4.19 2r99A1 ASN 242 HB2 -0.00 0.23 -0.17 -0.04 2.88 2.89 2r99A1 ASN 242 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.77 2r99A1 ASN 242 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 2r99A1 ASN 242 HD22 0.01 0.09 -0.15 -0.04 7.74 7.66 2r99A1 THR 243 H -0.07 0.07 -0.09 -0.55 8.28 7.65 2r99A1 THR 243 HA -0.04 0.22 0.76 -0.75 4.39 4.58 2r99A1 THR 243 HB -0.01 -0.00 0.07 -0.04 4.32 4.33 2r99A1 THR 243 HG23 -0.01 0.10 -0.44 -0.04 1.22 0.84 2r99A1 ASN 244 H -0.28 0.27 0.03 -0.55 8.53 8.01 2r99A1 ASN 244 HA -0.13 0.15 0.56 -0.75 4.76 4.58 2r99A1 ASN 244 HB2 -1.67 0.02 0.07 -0.04 2.88 1.25 2r99A1 ASN 244 HB3 -0.75 0.04 -0.00 -0.04 2.79 2.03 2r99A1 ASN 244 HD21 -0.21 -0.16 -0.08 -0.04 7.03 6.53 2r99A1 ASN 244 HD22 -0.51 0.38 -0.31 -0.04 7.74 7.26 2r99A1 GLY 245 H 0.04 0.13 0.09 -0.55 8.43 8.15 2r99A1 GLY 245 HA2 0.20 0.21 0.77 -0.51 4.01 4.67 2r99A1 GLY 245 HA3 0.08 0.05 0.33 -0.51 4.01 3.96 2r99A1 SER 246 H 0.11 0.08 0.09 -0.55 8.46 8.19 2r99A1 SER 246 HA 0.33 0.23 0.90 -0.75 4.49 5.20 2r99A1 SER 246 HB2 0.55 -0.03 0.15 -0.04 3.95 4.58 2r99A1 SER 246 HB3 0.31 0.32 0.00 -0.04 3.93 4.52 2r99A1 GLN 247 H 0.17 -0.02 0.11 -0.55 8.47 8.19 2r99A1 GLN 247 HA 0.23 0.14 0.66 -0.75 4.36 4.63 2r99A1 GLN 247 HB2 0.13 0.01 0.06 -0.04 2.15 2.31 2r99A1 GLN 247 HB3 0.12 0.06 0.03 -0.04 2.02 2.19 2r99A1 GLN 247 HG2 0.08 -0.11 -0.31 -0.04 2.40 2.01 2r99A1 GLN 247 HG3 0.03 0.02 -0.07 -0.04 2.39 2.33 2r99A1 GLN 247 HE21 -0.03 0.26 -0.43 -0.04 6.97 6.73 2r99A1 GLN 247 HE22 -0.04 0.52 -0.08 -0.04 7.69 8.04 2r99A1 PHE 248 H -0.14 0.55 0.37 -0.55 8.34 8.57 2r99A1 PHE 248 HA 0.27 -0.01 0.97 -0.75 4.62 5.09 2r99A1 PHE 248 HB2 0.27 0.04 0.05 -0.04 3.15 3.48 2r99A1 PHE 248 HB3 0.42 0.07 -0.24 -0.04 3.06 3.27 2r99A1 PHE 248 HD2 0.12 0.17 -0.21 -0.04 7.28 7.31 2r99A1 PHE 248 HE2 -0.36 -0.02 -0.18 -0.04 7.38 6.78 2r99A1 PHE 248 HZ -0.42 0.01 -0.15 -0.04 7.32 6.71 2r99A1 PHE 249 H 0.00 0.72 0.36 -0.55 8.34 8.86 2r99A1 PHE 249 HA -0.11 0.25 0.85 -0.75 4.62 4.86 2r99A1 PHE 249 HB2 -0.10 0.00 -0.14 -0.04 3.15 2.87 2r99A1 PHE 249 HB3 -0.13 0.00 -0.14 -0.04 3.06 2.74 2r99A1 PHE 249 HD2 -0.03 -0.04 -0.39 -0.04 7.28 6.78 2r99A1 PHE 249 HE2 -0.03 0.10 -0.34 -0.04 7.38 7.07 2r99A1 PHE 249 HZ -0.11 0.00 -0.19 -0.04 7.32 6.97 2r99A1 LEU 250 H 0.22 0.68 0.32 -0.55 8.37 9.04 2r99A1 LEU 250 HA 0.01 0.34 0.94 -0.75 4.35 4.88 2r99A1 LEU 250 HB2 0.13 0.00 0.18 -0.04 1.64 1.91 2r99A1 LEU 250 HB3 0.05 0.00 0.01 -0.04 1.64 1.66 2r99A1 LEU 250 HG 0.38 -0.02 -0.23 -0.04 1.64 1.73 2r99A1 LEU 250 HD13 0.21 -0.00 -0.10 -0.04 0.93 0.99 2r99A1 LEU 250 HD23 -0.00 0.01 -0.23 -0.04 0.89 0.62 2r99A1 THR 251 H 0.01 0.51 0.27 -0.55 8.28 8.52 2r99A1 THR 251 HA 0.19 0.17 0.60 -0.75 4.39 4.59 2r99A1 THR 251 HB 0.11 0.21 0.12 -0.04 4.32 4.72 2r99A1 THR 251 HG23 0.19 0.02 -0.01 -0.04 1.22 1.38 2r99A1 CYS 252 H 0.14 0.85 0.23 -0.55 8.50 9.17 2r99A1 CYS 252 HA 0.05 0.09 0.85 -0.75 4.58 4.82 2r99A1 CYS 252 HB2 0.11 -0.04 -0.35 -0.04 2.97 2.65 2r99A1 CYS 252 HB3 0.06 -0.04 0.05 -0.04 2.97 2.99 2r99A1 ASP 253 H 0.10 0.32 -0.01 -0.55 8.40 8.26 2r99A1 ASP 253 HA 0.06 0.05 0.33 -0.75 4.63 4.32 2r99A1 ASP 253 HB2 0.12 0.04 -0.34 -0.04 2.71 2.48 2r99A1 ASP 253 HB3 0.15 0.17 -0.14 -0.04 2.70 2.85 2r99A1 LYS 254 H 0.06 0.15 0.06 -0.55 8.42 8.14 2r99A1 LYS 254 HA 0.00 0.03 0.30 -0.75 4.32 3.90 2r99A1 LYS 254 HB2 0.04 0.10 0.05 -0.04 1.87 2.02 2r99A1 LYS 254 HB3 0.07 -0.02 0.13 -0.04 1.79 1.93 2r99A1 LYS 254 HG2 0.03 -0.20 -0.09 -0.04 1.46 1.15 2r99A1 LYS 254 HG3 0.02 0.08 0.03 -0.04 1.46 1.55 2r99A1 LYS 254 HD2 0.04 0.08 0.05 -0.04 1.69 1.82 2r99A1 LYS 254 HD3 0.07 -0.03 0.02 -0.04 1.68 1.69 2r99A1 LYS 254 HE2 0.05 -0.08 0.01 -0.04 2.99 2.93 2r99A1 LYS 254 HE3 0.03 0.02 0.03 -0.04 2.99 3.02 2r99A1 THR 255 H -0.12 0.30 0.05 -0.55 8.28 7.96 2r99A1 THR 255 HA -1.54 0.22 0.83 -0.75 4.39 3.14 2r99A1 THR 255 HB -1.13 -0.03 0.11 -0.04 4.32 3.23 2r99A1 THR 255 HG23 0.04 0.10 -0.21 -0.04 1.22 1.10 2r99A1 ASP 256 H -0.17 0.24 -0.10 -0.55 8.40 7.82 2r99A1 ASP 256 HA -0.08 -0.01 0.26 -0.75 4.63 4.05 2r99A1 ASP 256 HB2 0.04 0.02 0.10 -0.04 2.71 2.84 2r99A1 ASP 256 HB3 0.02 0.07 0.07 -0.04 2.70 2.83 2r99A1 TRP 257 H -0.02 0.10 -0.35 -0.55 7.97 7.15 2r99A1 TRP 257 HA -0.03 0.13 0.50 -0.75 4.62 4.47 2r99A1 TRP 257 HB2 -0.06 0.05 0.09 -0.04 3.23 3.27 2r99A1 TRP 257 HB3 -0.06 -0.01 0.06 -0.04 3.23 3.17 2r99A1 TRP 257 HD1 -0.07 0.02 -0.20 -0.04 7.22 6.93 2r99A1 TRP 257 HE1 -0.33 0.02 -0.09 -0.04 10.20 9.76 2r99A1 TRP 257 HE3 -0.08 -0.06 -0.03 -0.04 7.59 7.38 2r99A1 TRP 257 HZ2 -1.44 0.02 -0.02 -0.04 7.44 5.95 2r99A1 TRP 257 HZ3 -0.09 0.07 0.04 -0.04 7.13 7.11 2r99A1 TRP 257 HH2 -0.25 0.13 0.06 -0.04 7.19 7.09 2r99A1 LEU 258 H -0.61 0.40 -0.32 -0.55 8.37 7.30 2r99A1 LEU 258 HA -0.03 0.19 0.70 -0.75 4.35 4.46 2r99A1 LEU 258 HB2 -1.12 0.08 0.04 -0.04 1.64 0.60 2r99A1 LEU 258 HB3 -0.25 -0.09 0.06 -0.04 1.64 1.32 2r99A1 LEU 258 HG -1.00 -0.02 -0.08 -0.04 1.64 0.51 2r99A1 LEU 258 HD13 -0.35 -0.01 -0.08 -0.04 0.93 0.44 2r99A1 LEU 258 HD23 0.08 0.02 -0.15 -0.04 0.89 0.80 2r99A1 ASP 259 H -0.07 0.38 -0.17 -0.55 8.40 7.99 2r99A1 ASP 259 HA 0.25 -0.03 0.51 -0.75 4.63 4.61 2r99A1 ASP 259 HB2 0.04 0.18 0.18 -0.04 2.71 3.07 2r99A1 ASP 259 HB3 0.06 0.03 0.05 -0.04 2.70 2.81 2r99A1 GLY 260 H 0.02 0.17 0.24 -0.55 8.43 8.31 2r99A1 GLY 260 HA2 -0.97 -0.04 0.32 -0.51 4.01 2.81 2r99A1 GLY 260 HA3 -0.35 0.11 0.40 -0.51 4.01 3.66 2r99A1 LYS 261 H -0.10 0.40 -0.37 -0.55 8.42 7.79 2r99A1 LYS 261 HA -0.25 0.14 0.85 -0.75 4.32 4.30 2r99A1 LYS 261 HB2 0.09 0.11 0.01 -0.04 1.87 2.04 2r99A1 LYS 261 HB3 -0.09 -0.08 -0.03 -0.04 1.79 1.55 2r99A1 LYS 261 HG2 -0.08 -0.04 -0.07 -0.04 1.46 1.23 2r99A1 LYS 261 HG3 -0.08 0.08 -0.29 -0.04 1.46 1.13 2r99A1 LYS 261 HD2 0.07 0.15 -0.00 -0.04 1.69 1.87 2r99A1 LYS 261 HD3 0.06 -0.07 -0.04 -0.04 1.68 1.59 2r99A1 LYS 261 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.87 2r99A1 LYS 261 HE3 0.01 0.02 -0.04 -0.04 2.99 2.95 2r99A1 HIS 262 H 0.32 0.32 0.19 -0.55 8.41 8.69 2r99A1 HIS 262 HA 0.32 0.17 0.86 -0.75 4.63 5.22 2r99A1 HIS 262 HB2 0.47 -0.06 -0.02 -0.04 3.26 3.61 2r99A1 HIS 262 HB3 0.45 0.09 -0.07 -0.04 3.20 3.63 2r99A1 HIS 262 HD2 0.04 0.01 -0.11 -0.04 6.97 6.87 2r99A1 HIS 262 HE1 0.08 -0.07 0.00 -0.04 7.75 7.71 2r99A1 VAL 263 H 0.28 0.19 0.13 -0.55 8.24 8.30 2r99A1 VAL 263 HA 0.19 0.15 0.66 -0.75 4.13 4.37 2r99A1 VAL 263 HB 0.06 -0.04 0.20 -0.04 2.12 2.31 2r99A1 VAL 263 HG13 0.02 0.01 -0.08 -0.04 0.97 0.89 2r99A1 VAL 263 HG23 -0.26 0.02 0.04 -0.04 0.95 0.71 2r99A1 VAL 264 H 0.06 0.26 0.26 -0.55 8.24 8.27 2r99A1 VAL 264 HA -0.14 0.14 0.81 -0.75 4.13 4.19 2r99A1 VAL 264 HB -0.14 0.03 -0.02 -0.04 2.12 1.96 2r99A1 VAL 264 HG13 -0.24 0.02 -0.10 -0.04 0.97 0.62 2r99A1 VAL 264 HG23 -0.66 0.00 -0.25 -0.04 0.95 0.01 2r99A1 PHE 265 H -0.44 0.64 0.36 -0.55 8.34 8.35 2r99A1 PHE 265 HA -0.07 0.15 0.95 -0.75 4.62 4.89 2r99A1 PHE 265 HB2 -0.04 -0.09 0.05 -0.04 3.15 3.03 2r99A1 PHE 265 HB3 -0.03 0.04 -0.35 -0.04 3.06 2.67 2r99A1 PHE 265 HD2 -0.12 0.04 -0.15 -0.04 7.28 7.00 2r99A1 PHE 265 HE2 -0.63 0.00 -0.37 -0.04 7.38 6.35 2r99A1 PHE 265 HZ -0.56 0.02 -0.19 -0.04 7.32 6.55 2r99A1 GLY 266 H -0.43 0.31 0.35 -0.55 8.43 8.11 2r99A1 GLY 266 HA2 -0.16 0.08 0.59 -0.51 4.01 4.01 2r99A1 GLY 266 HA3 -0.38 0.10 0.51 -0.51 4.01 3.73 2r99A1 GLU 267 H -0.14 0.57 0.41 -0.55 8.60 8.89 2r99A1 GLU 267 HA -0.15 0.16 1.02 -0.75 4.29 4.57 2r99A1 GLU 267 HB2 -0.07 0.15 0.12 -0.04 2.09 2.25 2r99A1 GLU 267 HB3 -0.10 -0.01 -0.13 -0.04 1.99 1.71 2r99A1 GLU 267 HG2 -0.06 -0.07 -0.00 -0.04 2.34 2.17 2r99A1 GLU 267 HG3 -0.04 -0.00 -0.22 -0.04 2.34 2.04 2r99A1 VAL 268 H -0.06 0.85 0.38 -0.55 8.24 8.86 2r99A1 VAL 268 HA -0.01 0.17 0.86 -0.75 4.13 4.39 2r99A1 VAL 268 HB -0.02 0.02 0.21 -0.04 2.12 2.29 2r99A1 VAL 268 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.69 2r99A1 VAL 268 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 2r99A1 THR 269 H 0.02 0.56 0.38 -0.55 8.28 8.69 2r99A1 THR 269 HA -0.01 0.20 0.87 -0.75 4.39 4.71 2r99A1 THR 269 HB -0.01 0.00 0.02 -0.04 4.32 4.29 2r99A1 THR 269 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2r99A1 GLU 270 H 0.03 0.34 0.31 -0.55 8.60 8.74 2r99A1 GLU 270 HA 0.01 0.14 0.62 -0.75 4.29 4.30 2r99A1 GLU 270 HB2 0.04 -0.06 0.08 -0.04 2.09 2.11 2r99A1 GLU 270 HB3 0.02 0.01 0.12 -0.04 1.99 2.09 2r99A1 GLU 270 HG2 -0.01 -0.07 -0.43 -0.04 2.34 1.79 2r99A1 GLU 270 HG3 -0.02 0.01 -0.05 -0.04 2.34 2.24 2r99A1 GLY 271 H 0.01 0.16 0.20 -0.55 8.43 8.26 2r99A1 GLY 271 HA2 0.02 0.02 0.40 -0.51 4.01 3.95 2r99A1 GLY 271 HA3 0.03 0.37 0.74 -0.51 4.01 4.64 2r99A1 LEU 272 H 0.01 0.16 -0.07 -0.55 8.37 7.92 2r99A1 LEU 272 HA 0.00 0.10 0.45 -0.75 4.35 4.15 2r99A1 LEU 272 HB2 0.00 0.08 0.03 -0.04 1.64 1.71 2r99A1 LEU 272 HB3 0.00 0.00 0.03 -0.04 1.64 1.63 2r99A1 LEU 272 HG 0.00 -0.01 -0.11 -0.04 1.64 1.47 2r99A1 LEU 272 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2r99A1 LEU 272 HD23 0.00 0.03 -0.07 -0.04 0.89 0.81 2r99A1 ASP 273 H 0.00 0.04 -0.24 -0.55 8.40 7.66 2r99A1 ASP 273 HA -0.00 0.11 0.40 -0.75 4.63 4.39 2r99A1 ASP 273 HB2 0.00 0.10 -0.01 -0.04 2.71 2.76 2r99A1 ASP 273 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 2r99A1 VAL 274 H 0.00 0.15 -0.30 -0.55 8.24 7.54 2r99A1 VAL 274 HA -0.01 0.13 0.44 -0.75 4.13 3.93 2r99A1 VAL 274 HB 0.01 0.13 -0.05 -0.04 2.12 2.17 2r99A1 VAL 274 HG13 0.00 0.01 -0.33 -0.04 0.97 0.62 2r99A1 VAL 274 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.81 2r99A1 LEU 275 H -0.01 0.40 -0.11 -0.55 8.37 8.09 2r99A1 LEU 275 HA -0.10 0.02 0.41 -0.75 4.35 3.93 2r99A1 LEU 275 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 2r99A1 LEU 275 HB3 -0.01 0.15 0.16 -0.04 1.64 1.89 2r99A1 LEU 275 HG -0.02 0.01 -0.23 -0.04 1.64 1.36 2r99A1 LEU 275 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 2r99A1 LEU 275 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 2r99A1 ARG 276 H -0.02 0.47 -0.25 -0.55 8.46 8.11 2r99A1 ARG 276 HA -0.01 -0.00 0.45 -0.75 4.34 4.02 2r99A1 ARG 276 HB2 -0.01 0.13 0.11 -0.04 1.90 2.09 2r99A1 ARG 276 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.76 2r99A1 ARG 276 HG2 -0.00 0.18 0.00 -0.04 1.67 1.81 2r99A1 ARG 276 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 2r99A1 ARG 276 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2r99A1 ARG 276 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.06 2r99A1 GLN 277 H -0.02 0.38 -0.26 -0.55 8.47 8.02 2r99A1 GLN 277 HA -0.02 0.04 0.53 -0.75 4.36 4.16 2r99A1 GLN 277 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 2r99A1 GLN 277 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 2r99A1 GLN 277 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 2r99A1 GLN 277 HG3 -0.01 0.12 0.06 -0.04 2.39 2.53 2r99A1 GLN 277 HE21 0.00 0.05 0.05 -0.04 6.97 7.04 2r99A1 GLN 277 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 2r99A1 ILE 278 H -0.08 0.44 -0.19 -0.55 8.25 7.87 2r99A1 ILE 278 HA -0.09 0.06 0.47 -0.75 4.18 3.87 2r99A1 ILE 278 HB -0.21 0.11 0.13 -0.04 1.89 1.89 2r99A1 ILE 278 HG12 -0.21 -0.02 -0.07 -0.04 1.49 1.15 2r99A1 ILE 278 HG13 -0.15 0.20 -0.02 -0.04 1.21 1.20 2r99A1 ILE 278 HG23 -0.37 -0.02 -0.15 -0.04 0.93 0.35 2r99A1 ILE 278 HD13 -0.59 -0.03 -0.12 -0.04 0.88 0.09 2r99A1 GLU 279 H -0.06 0.58 -0.10 -0.55 8.60 8.48 2r99A1 GLU 279 HA -0.03 -0.02 0.23 -0.75 4.29 3.72 2r99A1 GLU 279 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 2r99A1 GLU 279 HB3 -0.01 0.18 0.09 -0.04 1.99 2.21 2r99A1 GLU 279 HG2 0.01 0.03 -0.14 -0.04 2.34 2.21 2r99A1 GLU 279 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.20 2r99A1 ALA 280 H -0.02 0.37 -0.50 -0.55 8.40 7.71 2r99A1 ALA 280 HA 0.00 -0.01 0.41 -0.75 4.34 3.98 2r99A1 ALA 280 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 2r99A1 GLN 281 H -0.02 0.52 -0.54 -0.55 8.47 7.88 2r99A1 GLN 281 HA 0.00 0.10 0.74 -0.75 4.36 4.45 2r99A1 GLN 281 HB2 -0.01 0.19 0.13 -0.04 2.15 2.41 2r99A1 GLN 281 HB3 0.01 -0.23 0.24 -0.04 2.02 1.99 2r99A1 GLN 281 HG2 -0.01 0.20 0.01 -0.04 2.40 2.56 2r99A1 GLN 281 HG3 0.00 -0.04 -0.02 -0.04 2.39 2.29 2r99A1 GLN 281 HE21 0.00 -0.03 -0.09 -0.04 6.97 6.81 2r99A1 GLN 281 HE22 -0.00 0.05 -0.10 -0.04 7.69 7.59 2r99A1 GLY 282 H -0.00 0.44 -0.36 -0.55 8.43 7.96 2r99A1 GLY 282 HA2 0.00 0.09 0.32 -0.51 4.01 3.91 2r99A1 GLY 282 HA3 0.01 -0.06 0.10 -0.51 4.01 3.55 2r99A1 SER 283 H 0.01 0.46 0.26 -0.55 8.46 8.64 2r99A1 SER 283 HA 0.02 0.15 0.60 -0.75 4.49 4.50 2r99A1 SER 283 HB2 0.01 -0.15 0.17 -0.04 3.95 3.95 2r99A1 SER 283 HB3 0.01 0.22 0.02 -0.04 3.93 4.14 2r99A1 LYS 284 H 0.02 0.18 0.17 -0.55 8.42 8.23 2r99A1 LYS 284 HA 0.04 0.13 0.48 -0.75 4.32 4.21 2r99A1 LYS 284 HB2 0.01 -0.03 0.17 -0.04 1.87 1.98 2r99A1 LYS 284 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 2r99A1 LYS 284 HG2 0.02 0.04 0.06 -0.04 1.46 1.54 2r99A1 LYS 284 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 2r99A1 LYS 284 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2r99A1 LYS 284 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2r99A1 LYS 284 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2r99A1 LYS 284 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2r99A1 ASP 285 H 0.02 0.05 -0.17 -0.55 8.40 7.75 2r99A1 ASP 285 HA 0.02 0.19 0.60 -0.75 4.63 4.69 2r99A1 ASP 285 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 2r99A1 ASP 285 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 2r99A1 GLY 286 H 0.02 0.40 -0.56 -0.55 8.43 7.75 2r99A1 GLY 286 HA2 -0.00 0.18 0.13 -0.51 4.01 3.81 2r99A1 GLY 286 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 2r99A1 LYS 287 H 0.02 -0.07 -0.38 -0.55 8.42 7.43 2r99A1 LYS 287 HA 0.03 0.22 0.53 -0.75 4.32 4.35 2r99A1 LYS 287 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 2r99A1 LYS 287 HB3 0.02 -0.11 0.05 -0.04 1.79 1.71 2r99A1 LYS 287 HG2 0.02 0.19 -0.27 -0.04 1.46 1.36 2r99A1 LYS 287 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 2r99A1 LYS 287 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 2r99A1 LYS 287 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 2r99A1 LYS 287 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.89 2r99A1 LYS 287 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 2r99A1 PRO 288 HA 0.02 0.26 0.55 -0.51 4.44 4.76 2r99A1 PRO 288 HB2 0.04 -0.09 -0.05 -0.04 2.28 2.14 2r99A1 PRO 288 HB3 0.04 0.07 0.11 -0.04 2.02 2.19 2r99A1 PRO 288 HG2 0.07 0.00 0.14 -0.04 2.03 2.20 2r99A1 PRO 288 HG3 0.04 -0.02 -0.05 -0.04 2.03 1.95 2r99A1 PRO 288 HD2 0.05 0.00 0.23 -0.04 3.68 3.92 2r99A1 PRO 288 HD3 0.04 0.37 0.34 -0.04 3.65 4.35 2r99A1 LYS 289 H 0.01 0.74 0.36 -0.55 8.42 8.98 2r99A1 LYS 289 HA 0.01 0.04 0.54 -0.75 4.32 4.16 2r99A1 LYS 289 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 2r99A1 LYS 289 HB3 0.01 -0.09 0.07 -0.04 1.79 1.73 2r99A1 LYS 289 HG2 0.01 -0.09 0.01 -0.04 1.46 1.35 2r99A1 LYS 289 HG3 0.01 0.23 -0.05 -0.04 1.46 1.61 2r99A1 LYS 289 HD2 0.01 0.10 0.03 -0.04 1.69 1.79 2r99A1 LYS 289 HD3 0.01 -0.11 0.03 -0.04 1.68 1.57 2r99A1 LYS 289 HE2 0.01 -0.14 0.03 -0.04 2.99 2.85 2r99A1 LYS 289 HE3 0.01 0.30 0.04 -0.04 2.99 3.30 2r99A1 GLN 290 H 0.02 0.24 0.04 -0.55 8.47 8.22 2r99A1 GLN 290 HA 0.02 0.12 0.58 -0.75 4.36 4.32 2r99A1 GLN 290 HB2 0.02 0.01 -0.02 -0.04 2.15 2.11 2r99A1 GLN 290 HB3 0.02 -0.07 0.06 -0.04 2.02 1.99 2r99A1 GLN 290 HG2 0.01 0.06 0.04 -0.04 2.40 2.48 2r99A1 GLN 290 HG3 0.01 -0.00 -0.29 -0.04 2.39 2.07 2r99A1 GLN 290 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 2r99A1 GLN 290 HE22 0.01 -0.04 0.05 -0.04 7.69 7.68 2r99A1 LYS 291 H 0.03 0.09 0.11 -0.55 8.42 8.10 2r99A1 LYS 291 HA 0.05 0.11 0.46 -0.75 4.32 4.18 2r99A1 LYS 291 HB2 0.05 0.05 -0.03 -0.04 1.87 1.90 2r99A1 LYS 291 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 2r99A1 LYS 291 HG2 0.03 -0.09 0.14 -0.04 1.46 1.50 2r99A1 LYS 291 HG3 0.04 -0.01 0.01 -0.04 1.46 1.45 2r99A1 LYS 291 HD2 0.03 0.04 -0.08 -0.04 1.69 1.64 2r99A1 LYS 291 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2r99A1 LYS 291 HE2 0.02 -0.10 -0.10 -0.04 2.99 2.77 2r99A1 LYS 291 HE3 0.03 0.24 -0.17 -0.04 2.99 3.05 2r99A1 VAL 292 H 0.10 0.22 0.23 -0.55 8.24 8.24 2r99A1 VAL 292 HA 0.07 0.28 1.05 -0.75 4.13 4.78 2r99A1 VAL 292 HB 0.15 -0.02 0.26 -0.04 2.12 2.47 2r99A1 VAL 292 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.77 2r99A1 VAL 292 HG23 0.01 0.06 -0.04 -0.04 0.95 0.94 2r99A1 ILE 293 H 0.10 0.74 0.32 -0.55 8.25 8.87 2r99A1 ILE 293 HA 0.16 0.25 0.92 -0.75 4.18 4.75 2r99A1 ILE 293 HB 0.08 -0.04 0.01 -0.04 1.89 1.89 2r99A1 ILE 293 HG12 0.07 -0.06 -0.32 -0.04 1.49 1.14 2r99A1 ILE 293 HG13 0.05 0.03 -0.14 -0.04 1.21 1.11 2r99A1 ILE 293 HG23 0.08 0.03 -0.35 -0.04 0.93 0.65 2r99A1 ILE 293 HD13 0.07 0.05 -0.28 -0.04 0.88 0.69 2r99A1 ILE 294 H 0.16 0.75 0.19 -0.55 8.25 8.81 2r99A1 ILE 294 HA 0.17 0.13 0.75 -0.75 4.18 4.49 2r99A1 ILE 294 HB 0.15 0.10 0.17 -0.04 1.89 2.28 2r99A1 ILE 294 HG12 0.32 -0.02 -0.11 -0.04 1.49 1.64 2r99A1 ILE 294 HG13 0.24 0.00 -0.15 -0.04 1.21 1.26 2r99A1 ILE 294 HG23 0.13 -0.04 -0.15 -0.04 0.93 0.83 2r99A1 ILE 294 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2r99A1 ALA 295 H 0.10 0.46 0.27 -0.55 8.40 8.68 2r99A1 ALA 295 HA 0.06 0.06 0.40 -0.75 4.34 4.10 2r99A1 ALA 295 HB3 0.06 -0.02 -0.05 -0.04 1.41 1.36 2r99A1 ASP 296 H 0.09 0.35 0.11 -0.55 8.40 8.41 2r99A1 ASP 296 HA 0.02 0.15 0.52 -0.75 4.63 4.57 2r99A1 ASP 296 HB2 0.06 0.07 -0.24 -0.04 2.71 2.56 2r99A1 ASP 296 HB3 0.15 -0.11 -0.06 -0.04 2.70 2.63 2r99A1 CYS 297 H -0.05 0.40 0.25 -0.55 8.50 8.56 2r99A1 CYS 297 HA -0.37 0.08 0.48 -0.75 4.58 4.02 2r99A1 CYS 297 HB2 -0.17 0.03 0.32 -0.04 2.97 3.11 2r99A1 CYS 297 HB3 -0.02 -0.02 0.20 -0.04 2.97 3.10 2r99A1 GLY 298 H -0.91 0.41 0.38 -0.55 8.43 7.77 2r99A1 GLY 298 HA2 -0.29 0.19 0.19 -0.51 4.01 3.59 2r99A1 GLY 298 HA3 -0.43 0.07 0.50 -0.51 4.01 3.64 2r99A1 GLU 299 H -0.11 0.23 0.20 -0.55 8.60 8.37 2r99A1 GLU 299 HA -0.07 0.18 1.15 -0.75 4.29 4.80 2r99A1 GLU 299 HB2 -0.05 -0.02 -0.03 -0.04 2.09 1.95 2r99A1 GLU 299 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 2r99A1 GLU 299 HG2 0.07 0.09 -0.20 -0.04 2.34 2.26 2r99A1 GLU 299 HG3 0.05 0.10 0.10 -0.04 2.34 2.55 2r99A1 TYR 300 H 0.16 0.60 0.25 -0.55 8.29 8.75 2r99A1 TYR 300 HA 0.09 0.08 0.86 -0.75 4.56 4.83 2r99A1 TYR 300 HB2 0.07 0.03 0.22 -0.04 3.06 3.33 2r99A1 TYR 300 HB3 0.05 0.01 0.03 -0.04 2.98 3.02 2r99A1 TYR 300 HD2 0.07 0.01 -0.15 -0.04 7.15 7.04 2r99A1 TYR 300 HE2 0.02 0.01 -0.16 -0.04 6.85 6.68 2r99A1 VAL 301 H 0.10 0.15 -0.02 -0.55 8.24 7.92 2r99A1 VAL 301 HA 0.07 0.18 0.49 -0.75 4.13 4.12 2r99A1 VAL 301 HB 0.05 -0.01 -0.50 -0.04 2.12 1.62 2r99A1 VAL 301 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 2r99A1 VAL 301 HG23 0.03 0.02 0.04 -0.04 0.95 1.00