============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 10 0.840 -21.771 31.558 80.146 -99.200 -91.000 TYR 31 0.840 -5.963 21.233 85.032 -99.200 -91.000 HIS 38 0.900 -9.735 32.024 87.136 -99.200 -91.000 TRP 55 1.040 -3.704 7.937 99.837 -99.200 -91.000 TRP6 55 1.020 -3.815 7.940 97.474 -99.200 -91.000 HIS 59 0.900 -0.878 10.481 96.575 -99.200 -91.000 TRP 68 1.040 -7.694 18.624 99.062 -99.200 -91.000 TRP6 68 1.020 -9.170 17.535 97.575 -99.200 -91.000 TYR 76 0.840 -23.826 25.703 95.395 -99.200 -91.000 TRP 82 1.040 -11.600 13.281 78.905 -99.200 -91.000 TRP6 82 1.020 -11.559 15.017 77.296 -99.200 -91.000 PHE 83 1.000 -15.991 10.951 77.212 -99.200 -91.000 PHE 103 1.000 -21.785 15.844 101.216 -99.200 -91.000 TRP 105 1.040 -14.394 7.486 101.688 -99.200 -91.000 TRP6 105 1.020 -16.147 5.968 102.158 -99.200 -91.000 TYR 122 0.840 -12.730 20.469 79.129 -99.200 -91.000 TRP 125 1.040 -16.893 24.485 80.026 -99.200 -91.000 TRP6 125 1.020 -18.515 25.635 81.319 -99.200 -91.000 TYR 129 0.840 -21.905 27.657 78.119 -99.200 -91.000 TYR 132 0.840 -16.892 31.995 80.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwfA1 SER 180 HA -0.01 -0.06 0.15 -0.75 4.49 3.82 2gwfA1 SER 180 HB2 -0.01 -0.18 0.19 -0.04 3.95 3.90 2gwfA1 SER 180 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2gwfA1 GLY 181 H -0.03 0.13 0.10 -0.55 8.43 8.09 2gwfA1 GLY 181 HA2 -0.07 0.18 0.31 -0.51 4.01 3.93 2gwfA1 GLY 181 HA3 -0.04 0.07 0.47 -0.51 4.01 4.00 2gwfA1 ALA 182 H -0.04 0.18 -0.11 -0.55 8.40 7.88 2gwfA1 ALA 182 HA -0.02 0.11 1.00 -0.75 4.34 4.68 2gwfA1 ALA 182 HB3 -0.00 -0.00 -0.07 -0.04 1.41 1.29 2gwfA1 ILE 183 H -0.00 0.60 0.27 -0.55 8.25 8.57 2gwfA1 ILE 183 HA -0.03 0.08 0.56 -0.75 4.18 4.03 2gwfA1 ILE 183 HB -0.10 0.13 -0.17 -0.04 1.89 1.71 2gwfA1 ILE 183 HG12 0.02 0.08 -0.18 -0.04 1.49 1.36 2gwfA1 ILE 183 HG13 -0.02 -0.13 0.03 -0.04 1.21 1.04 2gwfA1 ILE 183 HG23 -0.03 -0.02 -0.32 -0.04 0.93 0.51 2gwfA1 ILE 183 HD13 -0.11 0.04 -0.24 -0.04 0.88 0.53 2gwfA1 THR 184 H 0.03 0.14 0.14 -0.55 8.28 8.05 2gwfA1 THR 184 HA 0.09 0.18 0.85 -0.75 4.39 4.75 2gwfA1 THR 184 HB 0.08 -0.00 0.19 -0.04 4.32 4.55 2gwfA1 THR 184 HG23 0.04 0.05 0.03 -0.04 1.22 1.30 2gwfA1 ALA 185 H 0.18 0.26 0.18 -0.55 8.40 8.47 2gwfA1 ALA 185 HA 0.55 0.12 0.41 -0.75 4.34 4.67 2gwfA1 ALA 185 HB3 0.35 0.05 0.04 -0.04 1.41 1.81 2gwfA1 LYS 186 H 0.19 0.09 -0.08 -0.55 8.42 8.06 2gwfA1 LYS 186 HA 0.22 0.15 0.41 -0.75 4.32 4.35 2gwfA1 LYS 186 HB2 0.10 -0.08 0.06 -0.04 1.87 1.90 2gwfA1 LYS 186 HB3 0.10 0.09 -0.02 -0.04 1.79 1.92 2gwfA1 LYS 186 HG2 0.11 0.09 0.02 -0.04 1.46 1.65 2gwfA1 LYS 186 HG3 0.09 -0.08 0.06 -0.04 1.46 1.49 2gwfA1 LYS 186 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 2gwfA1 LYS 186 HD3 0.03 0.06 0.00 -0.04 1.68 1.73 2gwfA1 LYS 186 HE2 -0.03 0.05 0.01 -0.04 2.99 2.98 2gwfA1 LYS 186 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 2gwfA1 GLU 187 H 0.11 -0.01 -0.26 -0.55 8.60 7.90 2gwfA1 GLU 187 HA 0.06 0.11 0.43 -0.75 4.29 4.14 2gwfA1 GLU 187 HB2 0.04 -0.10 0.13 -0.04 2.09 2.12 2gwfA1 GLU 187 HB3 -0.00 0.10 0.02 -0.04 1.99 2.06 2gwfA1 GLU 187 HG2 0.01 0.10 0.03 -0.04 2.34 2.45 2gwfA1 GLU 187 HG3 0.04 -0.06 0.02 -0.04 2.34 2.30 2gwfA1 LEU 188 H 0.18 0.40 -0.28 -0.55 8.37 8.14 2gwfA1 LEU 188 HA 0.06 0.09 0.53 -0.75 4.35 4.27 2gwfA1 LEU 188 HB2 0.07 -0.02 -0.04 -0.04 1.64 1.61 2gwfA1 LEU 188 HB3 0.36 0.05 0.09 -0.04 1.64 2.10 2gwfA1 LEU 188 HG -0.06 0.04 -0.25 -0.04 1.64 1.33 2gwfA1 LEU 188 HD13 -0.06 -0.00 -0.09 -0.04 0.93 0.74 2gwfA1 LEU 188 HD23 -0.44 -0.02 -0.13 -0.04 0.89 0.27 2gwfA1 TYR 189 H 0.35 0.67 -0.02 -0.55 8.29 8.74 2gwfA1 TYR 189 HA 0.22 0.05 0.44 -0.75 4.56 4.52 2gwfA1 TYR 189 HB2 -1.13 0.00 0.08 -0.04 3.06 1.97 2gwfA1 TYR 189 HB3 -0.44 0.06 0.16 -0.04 2.98 2.72 2gwfA1 TYR 189 HD2 -0.66 0.01 -0.08 -0.04 7.15 6.38 2gwfA1 TYR 189 HE2 -0.67 -0.00 -0.06 -0.04 6.85 6.08 2gwfA1 THR 190 H 0.11 0.45 -0.21 -0.55 8.28 8.08 2gwfA1 THR 190 HA -0.09 0.02 0.38 -0.75 4.39 3.95 2gwfA1 THR 190 HB 0.03 0.06 0.08 -0.04 4.32 4.45 2gwfA1 THR 190 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 2gwfA1 MET 191 H 0.02 0.38 -0.22 -0.55 8.47 8.10 2gwfA1 MET 191 HA 0.01 0.03 0.52 -0.75 4.52 4.32 2gwfA1 MET 191 HB2 0.02 0.06 0.21 -0.04 2.15 2.39 2gwfA1 MET 191 HB3 0.02 0.02 -0.10 -0.04 2.03 1.93 2gwfA1 MET 191 HG2 0.02 -0.03 0.05 -0.04 2.63 2.63 2gwfA1 MET 191 HG3 -0.03 0.03 0.05 -0.04 2.56 2.57 2gwfA1 MET 191 HE3 0.12 0.01 -0.18 -0.04 2.10 2.01 2gwfA1 MET 192 H 0.04 0.50 -0.20 -0.55 8.47 8.26 2gwfA1 MET 192 HA 0.01 0.06 0.31 -0.75 4.52 4.15 2gwfA1 MET 192 HB2 0.22 0.04 0.11 -0.04 2.15 2.48 2gwfA1 MET 192 HB3 0.10 -0.04 -0.05 -0.04 2.03 2.00 2gwfA1 MET 192 HG2 0.03 -0.01 -0.06 -0.04 2.63 2.56 2gwfA1 MET 192 HG3 0.06 0.04 -0.04 -0.04 2.56 2.58 2gwfA1 MET 192 HE3 0.07 0.02 -0.04 -0.04 2.10 2.11 2gwfA1 THR 193 H -0.13 0.39 -0.25 -0.55 8.28 7.74 2gwfA1 THR 193 HA -0.02 0.08 0.57 -0.75 4.39 4.26 2gwfA1 THR 193 HB -0.45 0.00 0.04 -0.04 4.32 3.87 2gwfA1 THR 193 HG23 -0.23 0.00 0.00 -0.04 1.22 0.95 2gwfA1 ASP 194 H -0.05 0.57 -0.12 -0.55 8.40 8.25 2gwfA1 ASP 194 HA -0.02 0.07 0.81 -0.75 4.63 4.73 2gwfA1 ASP 194 HB2 -0.01 0.06 0.27 -0.04 2.71 2.99 2gwfA1 ASP 194 HB3 -0.00 -0.09 0.09 -0.04 2.70 2.66 2gwfA1 LYS 195 H -0.01 0.23 -0.13 -0.55 8.42 7.96 2gwfA1 LYS 195 HA -0.01 0.21 0.36 -0.75 4.32 4.12 2gwfA1 LYS 195 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.87 2gwfA1 LYS 195 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.85 2gwfA1 LYS 195 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 2gwfA1 LYS 195 HG3 -0.02 0.17 -0.08 -0.04 1.46 1.49 2gwfA1 LYS 195 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 2gwfA1 LYS 195 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.64 2gwfA1 LYS 195 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 2gwfA1 LYS 195 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 2gwfA1 ASN 196 H -0.00 0.74 -0.52 -0.55 8.53 8.20 2gwfA1 ASN 196 HA -0.00 0.11 0.58 -0.75 4.76 4.69 2gwfA1 ASN 196 HB2 0.01 0.06 0.01 -0.04 2.88 2.92 2gwfA1 ASN 196 HB3 0.00 -0.04 0.01 -0.04 2.79 2.73 2gwfA1 ASN 196 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 2gwfA1 ASN 196 HD22 0.00 0.01 -0.03 -0.04 7.74 7.69 2gwfA1 ILE 197 H 0.01 0.34 0.12 -0.55 8.25 8.17 2gwfA1 ILE 197 HA 0.01 0.12 0.90 -0.75 4.18 4.45 2gwfA1 ILE 197 HB 0.08 0.04 0.08 -0.04 1.89 2.05 2gwfA1 ILE 197 HG12 0.05 0.04 -0.05 -0.04 1.49 1.48 2gwfA1 ILE 197 HG13 0.04 -0.09 -0.30 -0.04 1.21 0.82 2gwfA1 ILE 197 HG23 0.15 0.03 -0.06 -0.04 0.93 1.01 2gwfA1 ILE 197 HD13 0.11 -0.01 -0.03 -0.04 0.88 0.92 2gwfA1 SER 198 H -0.02 0.10 0.16 -0.55 8.46 8.15 2gwfA1 SER 198 HA -0.02 0.17 0.60 -0.75 4.49 4.49 2gwfA1 SER 198 HB2 -0.04 0.04 0.03 -0.04 3.95 3.94 2gwfA1 SER 198 HB3 -0.04 0.09 0.08 -0.04 3.93 4.02 2gwfA1 LEU 199 H -0.02 0.32 0.20 -0.55 8.37 8.32 2gwfA1 LEU 199 HA 0.03 0.26 0.85 -0.75 4.35 4.74 2gwfA1 LEU 199 HB2 0.05 0.06 -0.43 -0.04 1.64 1.29 2gwfA1 LEU 199 HB3 0.01 0.04 -0.08 -0.04 1.64 1.56 2gwfA1 LEU 199 HG -0.01 -0.05 -0.41 -0.04 1.64 1.13 2gwfA1 LEU 199 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.74 2gwfA1 LEU 199 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.64 2gwfA1 ILE 200 H -0.01 0.62 0.34 -0.55 8.25 8.66 2gwfA1 ILE 200 HA -0.01 0.18 0.63 -0.75 4.18 4.23 2gwfA1 ILE 200 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 2gwfA1 ILE 200 HG12 -0.02 0.04 0.04 -0.04 1.49 1.51 2gwfA1 ILE 200 HG13 -0.03 -0.05 -0.33 -0.04 1.21 0.75 2gwfA1 ILE 200 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 2gwfA1 ILE 200 HD13 -0.05 0.02 -0.13 -0.04 0.88 0.68 2gwfA1 ILE 201 H -0.01 0.28 0.07 -0.55 8.25 8.04 2gwfA1 ILE 201 HA -0.05 0.17 0.94 -0.75 4.18 4.49 2gwfA1 ILE 201 HB -0.06 -0.00 0.06 -0.04 1.89 1.85 2gwfA1 ILE 201 HG12 -0.11 -0.03 -0.13 -0.04 1.49 1.18 2gwfA1 ILE 201 HG13 -0.05 -0.03 -0.26 -0.04 1.21 0.83 2gwfA1 ILE 201 HG23 -0.15 -0.02 -0.22 -0.04 0.93 0.50 2gwfA1 ILE 201 HD13 -0.15 0.03 -0.14 -0.04 0.88 0.59 2gwfA1 MET 202 H -0.02 0.99 0.35 -0.55 8.47 9.24 2gwfA1 MET 202 HA 0.01 0.26 1.03 -0.75 4.52 5.06 2gwfA1 MET 202 HB2 0.03 -0.02 0.11 -0.04 2.15 2.23 2gwfA1 MET 202 HB3 0.08 -0.01 -0.06 -0.04 2.03 2.00 2gwfA1 MET 202 HG2 0.10 0.03 -0.18 -0.04 2.63 2.53 2gwfA1 MET 202 HG3 0.02 0.00 -0.26 -0.04 2.56 2.28 2gwfA1 MET 202 HE3 -0.18 0.01 -0.10 -0.04 2.10 1.79 2gwfA1 ASP 203 H -0.05 0.96 0.32 -0.55 8.40 9.08 2gwfA1 ASP 203 HA -0.10 0.07 0.77 -0.75 4.63 4.62 2gwfA1 ASP 203 HB2 -0.03 0.03 -0.06 -0.04 2.71 2.60 2gwfA1 ASP 203 HB3 -0.02 0.04 0.10 -0.04 2.70 2.78 2gwfA1 ALA 204 H -0.07 0.69 0.34 -0.55 8.40 8.81 2gwfA1 ALA 204 HA -0.06 0.57 0.75 -0.75 4.34 4.86 2gwfA1 ALA 204 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.40 2gwfA1 ARG 205 H -0.15 0.10 -0.37 -0.55 8.46 7.49 2gwfA1 ARG 205 HA -0.04 0.06 0.71 -0.75 4.34 4.31 2gwfA1 ARG 205 HB2 -0.31 0.11 -0.04 -0.04 1.90 1.63 2gwfA1 ARG 205 HB3 -0.24 -0.04 0.12 -0.04 1.80 1.60 2gwfA1 ARG 205 HG2 -0.49 -0.11 0.05 -0.04 1.67 1.07 2gwfA1 ARG 205 HG3 -0.37 -0.06 -0.08 -0.04 1.67 1.12 2gwfA1 ARG 205 HD2 -2.48 0.05 -0.06 -0.04 3.22 0.69 2gwfA1 ARG 205 HD3 -1.12 -0.07 -0.33 -0.04 3.22 1.67 2gwfA1 ARG 206 H 0.08 0.11 0.19 -0.55 8.46 8.30 2gwfA1 ARG 206 HA 0.02 0.00 0.55 -0.75 4.34 4.16 2gwfA1 ARG 206 HB2 0.13 -0.01 0.17 -0.04 1.90 2.16 2gwfA1 ARG 206 HB3 0.07 -0.03 0.09 -0.04 1.80 1.89 2gwfA1 ARG 206 HG2 0.06 0.02 0.12 -0.04 1.67 1.82 2gwfA1 ARG 206 HG3 0.10 0.01 0.14 -0.04 1.67 1.88 2gwfA1 ARG 206 HD2 0.09 -0.03 0.06 -0.04 3.22 3.30 2gwfA1 ARG 206 HD3 0.06 0.06 0.06 -0.04 3.22 3.36 2gwfA1 MET 207 H 0.01 0.15 0.20 -0.55 8.47 8.28 2gwfA1 MET 207 HA -0.00 0.15 0.40 -0.75 4.52 4.30 2gwfA1 MET 207 HB2 0.00 -0.03 0.21 -0.04 2.15 2.30 2gwfA1 MET 207 HB3 0.02 0.02 0.09 -0.04 2.03 2.12 2gwfA1 MET 207 HG2 0.01 0.04 -0.00 -0.04 2.63 2.63 2gwfA1 MET 207 HG3 -0.03 0.03 0.08 -0.04 2.56 2.60 2gwfA1 MET 207 HE3 0.00 -0.01 0.04 -0.04 2.10 2.09 2gwfA1 GLN 208 H 0.06 0.07 -0.12 -0.55 8.47 7.93 2gwfA1 GLN 208 HA 0.06 0.14 0.36 -0.75 4.36 4.16 2gwfA1 GLN 208 HB2 0.07 -0.07 0.06 -0.04 2.15 2.17 2gwfA1 GLN 208 HB3 0.07 0.08 -0.06 -0.04 2.02 2.07 2gwfA1 GLN 208 HG2 0.04 -0.05 0.01 -0.04 2.40 2.37 2gwfA1 GLN 208 HG3 0.04 0.04 0.01 -0.04 2.39 2.45 2gwfA1 GLN 208 HE21 0.03 0.05 -0.01 -0.04 6.97 6.99 2gwfA1 GLN 208 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 2gwfA1 ASP 209 H 0.10 0.02 -0.29 -0.55 8.40 7.68 2gwfA1 ASP 209 HA 0.17 0.10 0.48 -0.75 4.63 4.62 2gwfA1 ASP 209 HB2 0.08 0.02 0.10 -0.04 2.71 2.87 2gwfA1 ASP 209 HB3 0.04 0.04 0.00 -0.04 2.70 2.74 2gwfA1 TYR 210 H 0.07 0.45 -0.19 -0.55 8.29 8.07 2gwfA1 TYR 210 HA -0.26 0.09 0.33 -0.75 4.56 3.97 2gwfA1 TYR 210 HB2 -0.16 -0.06 -0.04 -0.04 3.06 2.76 2gwfA1 TYR 210 HB3 -0.09 0.17 0.07 -0.04 2.98 3.10 2gwfA1 TYR 210 HD2 -0.13 -0.02 -0.15 -0.04 7.15 6.80 2gwfA1 TYR 210 HE2 -0.08 0.00 -0.22 -0.04 6.85 6.51 2gwfA1 GLN 211 H 0.09 0.31 -0.23 -0.55 8.47 8.08 2gwfA1 GLN 211 HA -0.06 0.04 0.31 -0.75 4.36 3.90 2gwfA1 GLN 211 HB2 0.05 0.00 0.11 -0.04 2.15 2.28 2gwfA1 GLN 211 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.97 2gwfA1 GLN 211 HG2 0.15 0.11 0.02 -0.04 2.40 2.64 2gwfA1 GLN 211 HG3 0.06 -0.07 -0.04 -0.04 2.39 2.30 2gwfA1 GLN 211 HE21 0.16 -0.00 -0.04 -0.04 6.97 7.05 2gwfA1 GLN 211 HE22 0.27 -0.02 -0.05 -0.04 7.69 7.85 2gwfA1 ASP 212 H 0.01 0.42 -0.21 -0.55 8.40 8.07 2gwfA1 ASP 212 HA 0.02 0.00 0.48 -0.75 4.63 4.38 2gwfA1 ASP 212 HB2 0.09 0.13 0.18 -0.04 2.71 3.06 2gwfA1 ASP 212 HB3 0.10 -0.06 0.02 -0.04 2.70 2.71 2gwfA1 SER 213 H -0.11 0.42 -0.33 -0.55 8.46 7.89 2gwfA1 SER 213 HA -0.02 -0.03 0.62 -0.75 4.49 4.30 2gwfA1 SER 213 HB2 0.12 0.13 -0.29 -0.04 3.95 3.87 2gwfA1 SER 213 HB3 0.19 -0.05 -0.08 -0.04 3.93 3.94 2gwfA1 CYS 214 H -0.12 0.13 0.21 -0.55 8.50 8.17 2gwfA1 CYS 214 HA -0.66 0.05 0.57 -0.75 4.58 3.79 2gwfA1 CYS 214 HB2 -0.41 -0.08 0.06 -0.04 2.97 2.49 2gwfA1 CYS 214 HB3 -0.83 0.15 -0.08 -0.04 2.97 2.17 2gwfA1 ILE 215 H -0.15 0.05 0.07 -0.55 8.25 7.67 2gwfA1 ILE 215 HA 0.17 0.29 0.65 -0.75 4.18 4.54 2gwfA1 ILE 215 HB -0.19 -0.09 0.02 -0.04 1.89 1.58 2gwfA1 ILE 215 HG12 -0.40 0.10 -0.03 -0.04 1.49 1.13 2gwfA1 ILE 215 HG13 -0.10 -0.13 0.01 -0.04 1.21 0.95 2gwfA1 ILE 215 HG23 -0.21 0.10 -0.07 -0.04 0.93 0.71 2gwfA1 ILE 215 HD13 -1.12 -0.01 -0.09 -0.04 0.88 -0.39 2gwfA1 LEU 216 H 0.09 0.42 0.03 -0.55 8.37 8.36 2gwfA1 LEU 216 HA -0.14 -0.02 0.32 -0.75 4.35 3.75 2gwfA1 LEU 216 HB2 -0.10 0.01 0.03 -0.04 1.64 1.53 2gwfA1 LEU 216 HB3 -0.33 0.02 -0.06 -0.04 1.64 1.23 2gwfA1 LEU 216 HG 0.05 -0.06 -0.47 -0.04 1.64 1.12 2gwfA1 LEU 216 HD13 -0.16 0.03 -0.02 -0.04 0.93 0.74 2gwfA1 LEU 216 HD23 -0.08 0.02 -0.20 -0.04 0.89 0.59 2gwfA1 HIS 217 H -0.19 0.10 0.15 -0.55 8.41 7.92 2gwfA1 HIS 217 HA 0.00 -0.00 0.31 -0.75 4.63 4.19 2gwfA1 HIS 217 HB2 -0.04 0.20 -0.13 -0.04 3.26 3.25 2gwfA1 HIS 217 HB3 -0.02 -0.01 0.16 -0.04 3.20 3.29 2gwfA1 HIS 217 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.94 2gwfA1 HIS 217 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.63 2gwfA1 SER 218 H 0.02 0.39 -0.37 -0.55 8.46 7.96 2gwfA1 SER 218 HA 0.03 0.06 0.60 -0.75 4.49 4.42 2gwfA1 SER 218 HB2 -0.00 -0.03 -0.09 -0.04 3.95 3.79 2gwfA1 SER 218 HB3 -0.05 -0.02 -0.09 -0.04 3.93 3.73 2gwfA1 LEU 219 H 0.03 0.96 0.43 -0.55 8.37 9.24 2gwfA1 LEU 219 HA 0.02 0.10 0.78 -0.75 4.35 4.49 2gwfA1 LEU 219 HB2 0.05 0.04 0.03 -0.04 1.64 1.73 2gwfA1 LEU 219 HB3 0.05 0.00 0.10 -0.04 1.64 1.76 2gwfA1 LEU 219 HG 0.04 -0.02 -0.44 -0.04 1.64 1.19 2gwfA1 LEU 219 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 2gwfA1 LEU 219 HD23 0.26 -0.01 -0.16 -0.04 0.89 0.95 2gwfA1 SER 220 H -0.32 0.18 0.12 -0.55 8.46 7.90 2gwfA1 SER 220 HA -0.51 0.13 0.77 -0.75 4.49 4.14 2gwfA1 SER 220 HB2 -2.34 0.02 0.07 -0.04 3.95 1.66 2gwfA1 SER 220 HB3 -0.58 -0.01 0.19 -0.04 3.93 3.48 2gwfA1 VAL 221 H -0.14 0.44 0.03 -0.55 8.24 8.02 2gwfA1 VAL 221 HA -0.15 0.20 0.62 -0.75 4.13 4.04 2gwfA1 VAL 221 HB 0.02 -0.08 -0.01 -0.04 2.12 2.01 2gwfA1 VAL 221 HG13 -0.13 0.02 -0.14 -0.04 0.97 0.67 2gwfA1 VAL 221 HG23 0.16 0.01 -0.23 -0.04 0.95 0.85 2gwfA1 PRO 222 HA -0.09 0.31 0.14 -0.51 4.44 4.29 2gwfA1 PRO 222 HB2 -0.05 -0.24 0.03 -0.04 2.28 1.99 2gwfA1 PRO 222 HB3 -0.09 0.01 0.06 -0.04 2.02 1.96 2gwfA1 PRO 222 HG2 -0.08 0.02 0.02 -0.04 2.03 1.95 2gwfA1 PRO 222 HG3 -0.10 0.07 0.03 -0.04 2.03 1.99 2gwfA1 PRO 222 HD2 -0.14 0.19 0.02 -0.04 3.68 3.70 2gwfA1 PRO 222 HD3 -0.18 0.22 -0.26 -0.04 3.65 3.38 2gwfA1 GLU 223 H -0.02 0.27 -0.25 -0.55 8.60 8.05 2gwfA1 GLU 223 HA 0.01 0.12 0.46 -0.75 4.29 4.13 2gwfA1 GLU 223 HB2 0.03 0.07 0.04 -0.04 2.09 2.18 2gwfA1 GLU 223 HB3 0.03 -0.17 0.04 -0.04 1.99 1.86 2gwfA1 GLU 223 HG2 0.04 0.09 -0.08 -0.04 2.34 2.35 2gwfA1 GLU 223 HG3 0.04 0.01 0.13 -0.04 2.34 2.47 2gwfA1 GLU 224 H -0.00 -0.08 -0.29 -0.55 8.60 7.68 2gwfA1 GLU 224 HA 0.02 0.11 0.40 -0.75 4.29 4.07 2gwfA1 GLU 224 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 2gwfA1 GLU 224 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 2gwfA1 GLU 224 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 2gwfA1 GLU 224 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2gwfA1 ALA 225 H -0.03 0.39 -0.36 -0.55 8.40 7.85 2gwfA1 ALA 225 HA -0.11 0.13 0.64 -0.75 4.34 4.25 2gwfA1 ALA 225 HB3 -0.10 0.02 0.02 -0.04 1.41 1.31 2gwfA1 ILE 226 H 0.04 0.39 -0.45 -0.55 8.25 7.69 2gwfA1 ILE 226 HA 0.09 0.11 0.83 -0.75 4.18 4.46 2gwfA1 ILE 226 HB 0.03 0.02 0.07 -0.04 1.89 1.97 2gwfA1 ILE 226 HG12 0.05 -0.01 -0.19 -0.04 1.49 1.31 2gwfA1 ILE 226 HG13 0.00 0.01 -0.60 -0.04 1.21 0.58 2gwfA1 ILE 226 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 2gwfA1 ILE 226 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.63 2gwfA1 SER 227 H -0.11 0.25 0.11 -0.55 8.46 8.17 2gwfA1 SER 227 HA -0.03 0.13 0.41 -0.75 4.49 4.24 2gwfA1 SER 227 HB2 -0.08 -0.00 0.15 -0.04 3.95 3.97 2gwfA1 SER 227 HB3 -0.08 0.06 -0.13 -0.04 3.93 3.74 2gwfA1 PRO 228 HA 0.05 -0.02 0.53 -0.51 4.44 4.49 2gwfA1 PRO 228 HB2 -0.03 0.06 0.04 -0.04 2.28 2.31 2gwfA1 PRO 228 HB3 0.04 -0.05 0.10 -0.04 2.02 2.07 2gwfA1 PRO 228 HG2 -0.00 0.06 0.11 -0.04 2.03 2.15 2gwfA1 PRO 228 HG3 0.02 -0.01 0.10 -0.04 2.03 2.09 2gwfA1 PRO 228 HD2 -0.05 0.12 0.20 -0.04 3.68 3.92 2gwfA1 PRO 228 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 2gwfA1 GLY 229 H 0.17 0.12 0.20 -0.55 8.43 8.38 2gwfA1 GLY 229 HA2 -0.20 -0.00 0.31 -0.51 4.01 3.61 2gwfA1 GLY 229 HA3 -0.21 0.09 0.32 -0.51 4.01 3.70 2gwfA1 VAL 230 H -0.10 0.25 -0.24 -0.55 8.24 7.59 2gwfA1 VAL 230 HA -0.39 0.07 0.60 -0.75 4.13 3.65 2gwfA1 VAL 230 HB -0.43 -0.05 0.04 -0.04 2.12 1.65 2gwfA1 VAL 230 HG13 -1.15 0.04 -0.13 -0.04 0.97 -0.31 2gwfA1 VAL 230 HG23 0.02 0.06 -0.05 -0.04 0.95 0.94 2gwfA1 THR 231 H 0.06 0.06 0.21 -0.55 8.28 8.06 2gwfA1 THR 231 HA 0.31 0.23 0.68 -0.75 4.39 4.86 2gwfA1 THR 231 HB 0.21 0.12 0.22 -0.04 4.32 4.82 2gwfA1 THR 231 HG23 0.05 0.03 0.09 -0.04 1.22 1.35 2gwfA1 ALA 232 H 0.30 0.41 0.21 -0.55 8.40 8.77 2gwfA1 ALA 232 HA 0.61 0.08 0.40 -0.75 4.34 4.68 2gwfA1 ALA 232 HB3 0.34 0.10 0.09 -0.04 1.41 1.90 2gwfA1 SER 233 H 0.27 0.12 -0.15 -0.55 8.46 8.16 2gwfA1 SER 233 HA 0.24 0.12 0.42 -0.75 4.49 4.51 2gwfA1 SER 233 HB2 0.12 0.05 0.05 -0.04 3.95 4.13 2gwfA1 SER 233 HB3 0.17 0.01 0.07 -0.04 3.93 4.14 2gwfA1 TRP 234 H 0.37 0.05 -0.23 -0.55 7.97 7.61 2gwfA1 TRP 234 HA 0.07 0.08 0.57 -0.75 4.62 4.59 2gwfA1 TRP 234 HB2 0.05 -0.10 0.15 -0.04 3.23 3.29 2gwfA1 TRP 234 HB3 0.05 0.13 0.11 -0.04 3.23 3.48 2gwfA1 TRP 234 HD1 0.04 -0.02 0.02 -0.04 7.22 7.23 2gwfA1 TRP 234 HE1 0.07 -0.00 -0.02 -0.04 10.20 10.20 2gwfA1 TRP 234 HE3 -0.10 0.08 -0.41 -0.04 7.59 7.12 2gwfA1 TRP 234 HZ2 -0.01 -0.02 -0.06 -0.04 7.44 7.31 2gwfA1 TRP 234 HZ3 -0.34 0.23 -0.31 -0.04 7.13 6.67 2gwfA1 TRP 234 HH2 -0.30 0.03 -0.14 -0.04 7.19 6.74 2gwfA1 ILE 235 H 0.33 0.44 -0.15 -0.55 8.25 8.32 2gwfA1 ILE 235 HA 0.04 0.17 0.51 -0.75 4.18 4.14 2gwfA1 ILE 235 HB -0.14 0.14 0.14 -0.04 1.89 1.99 2gwfA1 ILE 235 HG12 0.10 0.17 0.01 -0.04 1.49 1.73 2gwfA1 ILE 235 HG13 0.28 -0.02 -0.04 -0.04 1.21 1.40 2gwfA1 ILE 235 HG23 -0.87 -0.01 -0.19 -0.04 0.93 -0.19 2gwfA1 ILE 235 HD13 0.21 -0.03 -0.11 -0.04 0.88 0.91 2gwfA1 GLU 236 H -0.16 0.43 -0.10 -0.55 8.60 8.23 2gwfA1 GLU 236 HA -0.64 0.01 0.34 -0.75 4.29 3.25 2gwfA1 GLU 236 HB2 0.04 0.07 0.09 -0.04 2.09 2.25 2gwfA1 GLU 236 HB3 0.03 0.06 0.16 -0.04 1.99 2.19 2gwfA1 GLU 236 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.15 2gwfA1 GLU 236 HG3 0.12 -0.03 0.02 -0.04 2.34 2.41 2gwfA1 ALA 237 H -0.12 0.48 -0.23 -0.55 8.40 7.97 2gwfA1 ALA 237 HA -0.18 -0.00 0.37 -0.75 4.34 3.78 2gwfA1 ALA 237 HB3 -0.29 0.01 0.11 -0.04 1.41 1.21 2gwfA1 HIS 238 H -0.18 0.39 -0.63 -0.55 8.41 7.44 2gwfA1 HIS 238 HA -0.27 0.08 0.70 -0.75 4.63 4.38 2gwfA1 HIS 238 HB2 -0.34 0.20 0.13 -0.04 3.26 3.21 2gwfA1 HIS 238 HB3 -0.25 -0.14 0.13 -0.04 3.20 2.90 2gwfA1 HIS 238 HD2 -0.28 -0.06 0.00 -0.04 6.97 6.59 2gwfA1 HIS 238 HE1 -2.41 -0.09 -0.04 -0.04 7.75 5.17 2gwfA1 LEU 239 H -0.19 0.51 -0.24 -0.55 8.37 7.91 2gwfA1 LEU 239 HA -0.13 0.10 0.69 -0.75 4.35 4.26 2gwfA1 LEU 239 HB2 -0.18 0.12 0.10 -0.04 1.64 1.63 2gwfA1 LEU 239 HB3 -0.13 -0.10 -0.02 -0.04 1.64 1.36 2gwfA1 LEU 239 HG -0.39 0.26 -0.06 -0.04 1.64 1.41 2gwfA1 LEU 239 HD13 -0.45 -0.04 -0.16 -0.04 0.93 0.24 2gwfA1 LEU 239 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.59 2gwfA1 PRO 240 HA -0.06 0.13 0.64 -0.51 4.44 4.64 2gwfA1 PRO 240 HB2 -0.03 -0.11 0.05 -0.04 2.28 2.15 2gwfA1 PRO 240 HB3 -0.04 0.09 0.16 -0.04 2.02 2.18 2gwfA1 PRO 240 HG2 -0.05 -0.11 0.13 -0.04 2.03 1.94 2gwfA1 PRO 240 HG3 -0.05 0.07 0.11 -0.04 2.03 2.12 2gwfA1 PRO 240 HD2 -0.10 0.13 0.29 -0.04 3.68 3.96 2gwfA1 PRO 240 HD3 -0.08 0.21 0.20 -0.04 3.65 3.94 2gwfA1 ASP 241 H -0.03 0.17 0.16 -0.55 8.40 8.15 2gwfA1 ASP 241 HA -0.02 0.13 0.33 -0.75 4.63 4.32 2gwfA1 ASP 241 HB2 -0.02 -0.04 0.18 -0.04 2.71 2.79 2gwfA1 ASP 241 HB3 -0.01 0.04 -0.00 -0.04 2.70 2.69 2gwfA1 ASP 242 H -0.01 0.08 -0.13 -0.55 8.40 7.80 2gwfA1 ASP 242 HA 0.01 0.09 0.36 -0.75 4.63 4.33 2gwfA1 ASP 242 HB2 0.01 -0.03 0.08 -0.04 2.71 2.72 2gwfA1 ASP 242 HB3 0.02 0.07 -0.02 -0.04 2.70 2.73 2gwfA1 SER 243 H -0.01 0.14 -0.24 -0.55 8.46 7.81 2gwfA1 SER 243 HA 0.03 0.05 0.56 -0.75 4.49 4.38 2gwfA1 SER 243 HB2 -0.06 0.14 0.11 -0.04 3.95 4.10 2gwfA1 SER 243 HB3 -0.05 0.06 0.04 -0.04 3.93 3.95 2gwfA1 LYS 244 H -0.00 0.51 -0.15 -0.55 8.42 8.22 2gwfA1 LYS 244 HA 0.11 0.02 0.47 -0.75 4.32 4.17 2gwfA1 LYS 244 HB2 0.01 0.15 0.09 -0.04 1.87 2.07 2gwfA1 LYS 244 HB3 0.05 -0.06 -0.08 -0.04 1.79 1.66 2gwfA1 LYS 244 HG2 -0.05 -0.00 0.03 -0.04 1.46 1.40 2gwfA1 LYS 244 HG3 -0.06 0.11 -0.17 -0.04 1.46 1.30 2gwfA1 LYS 244 HD2 -0.03 -0.09 -0.07 -0.04 1.69 1.46 2gwfA1 LYS 244 HD3 -0.01 -0.09 -0.06 -0.04 1.68 1.49 2gwfA1 LYS 244 HE2 -0.08 -0.02 -0.14 -0.04 2.99 2.71 2gwfA1 LYS 244 HE3 -0.10 0.32 0.01 -0.04 2.99 3.19 2gwfA1 ASP 245 H 0.04 0.40 -0.22 -0.55 8.40 8.07 2gwfA1 ASP 245 HA 0.05 0.02 0.36 -0.75 4.63 4.30 2gwfA1 ASP 245 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 2gwfA1 ASP 245 HB3 0.03 0.17 0.13 -0.04 2.70 2.98 2gwfA1 THR 246 H 0.07 0.28 -0.22 -0.55 8.28 7.86 2gwfA1 THR 246 HA 0.03 0.06 0.43 -0.75 4.39 4.15 2gwfA1 THR 246 HB 0.09 0.10 0.09 -0.04 4.32 4.57 2gwfA1 THR 246 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 2gwfA1 TRP 247 H 0.27 0.47 -0.14 -0.55 7.97 8.02 2gwfA1 TRP 247 HA -0.00 0.01 0.38 -0.75 4.62 4.25 2gwfA1 TRP 247 HB2 -0.01 0.06 0.07 -0.04 3.23 3.31 2gwfA1 TRP 247 HB3 -0.00 0.06 0.16 -0.04 3.23 3.41 2gwfA1 TRP 247 HD1 0.02 -0.00 -0.17 -0.04 7.22 7.03 2gwfA1 TRP 247 HE1 0.06 -0.04 -0.11 -0.04 10.20 10.06 2gwfA1 TRP 247 HE3 -0.01 0.00 -0.08 -0.04 7.59 7.47 2gwfA1 TRP 247 HZ2 0.08 -0.09 0.04 -0.04 7.44 7.43 2gwfA1 TRP 247 HZ3 0.00 -0.04 -0.10 -0.04 7.13 6.95 2gwfA1 TRP 247 HH2 0.05 -0.01 -0.07 -0.04 7.19 7.12 2gwfA1 LYS 248 H 0.17 0.69 -0.16 -0.55 8.42 8.58 2gwfA1 LYS 248 HA 0.01 0.00 0.43 -0.75 4.32 4.01 2gwfA1 LYS 248 HB2 0.06 0.14 0.07 -0.04 1.87 2.10 2gwfA1 LYS 248 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 2gwfA1 LYS 248 HG2 0.11 -0.08 0.01 -0.04 1.46 1.46 2gwfA1 LYS 248 HG3 0.21 0.01 0.01 -0.04 1.46 1.65 2gwfA1 LYS 248 HD2 0.08 -0.04 -0.14 -0.04 1.69 1.55 2gwfA1 LYS 248 HD3 0.06 0.02 -0.09 -0.04 1.68 1.63 2gwfA1 LYS 248 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 2gwfA1 LYS 248 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.96 2gwfA1 LYS 249 H -0.01 0.33 -0.51 -0.55 8.42 7.68 2gwfA1 LYS 249 HA -0.04 0.09 0.66 -0.75 4.32 4.27 2gwfA1 LYS 249 HB2 -0.01 0.12 0.12 -0.04 1.87 2.06 2gwfA1 LYS 249 HB3 -0.03 -0.09 0.15 -0.04 1.79 1.77 2gwfA1 LYS 249 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2gwfA1 LYS 249 HG3 0.00 0.05 -0.05 -0.04 1.46 1.43 2gwfA1 LYS 249 HD2 0.00 0.04 -0.09 -0.04 1.69 1.60 2gwfA1 LYS 249 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2gwfA1 LYS 249 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2gwfA1 LYS 249 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2gwfA1 ARG 250 H -0.18 0.37 -0.52 -0.55 8.46 7.57 2gwfA1 ARG 250 HA -0.14 0.02 0.22 -0.75 4.34 3.70 2gwfA1 ARG 250 HB2 -0.30 -0.07 0.03 -0.04 1.90 1.51 2gwfA1 ARG 250 HB3 -0.41 0.08 0.11 -0.04 1.80 1.54 2gwfA1 ARG 250 HG2 -0.36 0.02 -0.01 -0.04 1.67 1.28 2gwfA1 ARG 250 HG3 -0.28 -0.01 -0.26 -0.04 1.67 1.07 2gwfA1 ARG 250 HD2 -0.78 -0.07 -0.03 -0.04 3.22 2.30 2gwfA1 ARG 250 HD3 -1.53 0.08 0.06 -0.04 3.22 1.79 2gwfA1 GLY 251 H -0.11 0.13 -0.38 -0.55 8.43 7.52 2gwfA1 GLY 251 HA2 -0.08 0.10 0.50 -0.51 4.01 4.02 2gwfA1 GLY 251 HA3 -0.07 0.03 0.20 -0.51 4.01 3.66 2gwfA1 ASN 252 H -0.07 0.42 -0.33 -0.55 8.53 8.01 2gwfA1 ASN 252 HA -0.05 0.07 0.53 -0.75 4.76 4.56 2gwfA1 ASN 252 HB2 -0.05 0.18 0.09 -0.04 2.88 3.06 2gwfA1 ASN 252 HB3 -0.04 -0.07 0.01 -0.04 2.79 2.65 2gwfA1 ASN 252 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.93 2gwfA1 ASN 252 HD22 -0.03 0.00 0.03 -0.04 7.74 7.70 2gwfA1 VAL 253 H -0.07 0.19 -0.28 -0.55 8.24 7.53 2gwfA1 VAL 253 HA -0.07 0.05 0.45 -0.75 4.13 3.81 2gwfA1 VAL 253 HB -0.05 -0.10 -0.40 -0.04 2.12 1.53 2gwfA1 VAL 253 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.72 2gwfA1 VAL 253 HG23 -0.07 0.02 -0.25 -0.04 0.95 0.62 2gwfA1 GLU 254 H -0.10 0.07 0.08 -0.55 8.60 8.10 2gwfA1 GLU 254 HA -0.26 0.10 0.51 -0.75 4.29 3.89 2gwfA1 GLU 254 HB2 -0.18 -0.06 0.18 -0.04 2.09 1.99 2gwfA1 GLU 254 HB3 -0.24 0.13 0.17 -0.04 1.99 2.01 2gwfA1 GLU 254 HG2 -0.39 -0.04 -0.00 -0.04 2.34 1.87 2gwfA1 GLU 254 HG3 -1.15 -0.01 -0.11 -0.04 2.34 1.03 2gwfA1 TYR 255 H -0.04 0.37 0.06 -0.55 8.29 8.13 2gwfA1 TYR 255 HA -0.07 0.23 0.93 -0.75 4.56 4.89 2gwfA1 TYR 255 HB2 -0.04 0.01 0.00 -0.04 3.06 2.98 2gwfA1 TYR 255 HB3 -0.06 -0.02 -0.13 -0.04 2.98 2.73 2gwfA1 TYR 255 HD2 -0.05 0.06 -0.07 -0.04 7.15 7.05 2gwfA1 TYR 255 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 2gwfA1 VAL 256 H 0.04 0.28 0.07 -0.55 8.24 8.08 2gwfA1 VAL 256 HA -0.02 0.24 0.94 -0.75 4.13 4.54 2gwfA1 VAL 256 HB -0.07 -0.02 0.12 -0.04 2.12 2.10 2gwfA1 VAL 256 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.71 2gwfA1 VAL 256 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.72 2gwfA1 VAL 257 H -0.02 0.79 0.34 -0.55 8.24 8.80 2gwfA1 VAL 257 HA -0.04 0.21 1.01 -0.75 4.13 4.56 2gwfA1 VAL 257 HB -0.06 -0.01 0.07 -0.04 2.12 2.09 2gwfA1 VAL 257 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.62 2gwfA1 VAL 257 HG23 -0.05 -0.01 -0.22 -0.04 0.95 0.64 2gwfA1 LEU 258 H -0.03 0.90 0.40 -0.55 8.37 9.09 2gwfA1 LEU 258 HA -0.02 0.28 1.02 -0.75 4.35 4.88 2gwfA1 LEU 258 HB2 -0.01 -0.07 -0.01 -0.04 1.64 1.51 2gwfA1 LEU 258 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 2gwfA1 LEU 258 HG -0.03 0.06 -0.21 -0.04 1.64 1.42 2gwfA1 LEU 258 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.75 2gwfA1 LEU 258 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 2gwfA1 LEU 259 H -0.04 0.62 0.41 -0.55 8.37 8.82 2gwfA1 LEU 259 HA -0.01 0.08 0.63 -0.75 4.35 4.30 2gwfA1 LEU 259 HB2 -0.02 -0.03 0.14 -0.04 1.64 1.69 2gwfA1 LEU 259 HB3 -0.06 0.07 -0.17 -0.04 1.64 1.44 2gwfA1 LEU 259 HG -0.13 -0.14 -0.14 -0.04 1.64 1.20 2gwfA1 LEU 259 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.72 2gwfA1 LEU 259 HD23 -0.13 0.08 -0.25 -0.04 0.89 0.55 2gwfA1 ASP 260 H -0.00 0.19 0.12 -0.55 8.40 8.17 2gwfA1 ASP 260 HA -0.14 0.14 0.38 -0.75 4.63 4.26 2gwfA1 ASP 260 HB2 0.01 -0.04 0.20 -0.04 2.71 2.84 2gwfA1 ASP 260 HB3 -0.00 0.15 0.00 -0.04 2.70 2.81 2gwfA1 TRP 261 H 0.02 0.18 0.17 -0.55 7.97 7.79 2gwfA1 TRP 261 HA -0.20 0.08 0.51 -0.75 4.62 4.25 2gwfA1 TRP 261 HB2 -0.66 -0.03 0.22 -0.04 3.23 2.72 2gwfA1 TRP 261 HB3 -2.22 0.11 0.03 -0.04 3.23 1.12 2gwfA1 TRP 261 HD1 -0.13 -0.03 0.11 -0.04 7.22 7.13 2gwfA1 TRP 261 HE1 -0.03 -0.04 0.06 -0.04 10.20 10.15 2gwfA1 TRP 261 HE3 -0.13 -0.10 0.06 -0.04 7.59 7.38 2gwfA1 TRP 261 HZ2 0.04 0.01 0.01 -0.04 7.44 7.46 2gwfA1 TRP 261 HZ3 0.17 0.07 -0.07 -0.04 7.13 7.25 2gwfA1 TRP 261 HH2 0.15 0.09 -0.03 -0.04 7.19 7.36 2gwfA1 PHE 262 H 0.10 -0.08 0.03 -0.55 8.34 7.83 2gwfA1 PHE 262 HA 0.19 0.40 0.84 -0.75 4.62 5.30 2gwfA1 PHE 262 HB2 0.12 -0.01 -0.05 -0.04 3.15 3.17 2gwfA1 PHE 262 HB3 0.10 0.07 0.06 -0.04 3.06 3.25 2gwfA1 PHE 262 HD2 0.14 0.06 -0.04 -0.04 7.28 7.39 2gwfA1 PHE 262 HE2 -0.04 0.05 -0.00 -0.04 7.38 7.34 2gwfA1 PHE 262 HZ -0.37 0.05 -0.00 -0.04 7.32 6.96 2gwfA1 SER 263 H 0.16 -0.16 -0.02 -0.55 8.46 7.89 2gwfA1 SER 263 HA 0.14 0.12 0.27 -0.75 4.49 4.28 2gwfA1 SER 263 HB2 0.08 -0.08 -0.01 -0.04 3.95 3.90 2gwfA1 SER 263 HB3 0.08 0.17 0.02 -0.04 3.93 4.15 2gwfA1 SER 264 H 0.08 0.17 0.22 -0.55 8.46 8.38 2gwfA1 SER 264 HA 0.06 0.27 0.55 -0.75 4.49 4.61 2gwfA1 SER 264 HB2 0.05 0.01 0.09 -0.04 3.95 4.06 2gwfA1 SER 264 HB3 0.04 0.02 0.19 -0.04 3.93 4.14 2gwfA1 ALA 265 H 0.03 0.22 0.09 -0.55 8.40 8.19 2gwfA1 ALA 265 HA 0.02 0.08 0.33 -0.75 4.34 4.01 2gwfA1 ALA 265 HB3 0.01 0.07 0.08 -0.04 1.41 1.52 2gwfA1 LYS 266 H 0.03 -0.01 -0.38 -0.55 8.42 7.50 2gwfA1 LYS 266 HA 0.02 0.19 0.51 -0.75 4.32 4.28 2gwfA1 LYS 266 HB2 0.03 -0.08 -0.01 -0.04 1.87 1.77 2gwfA1 LYS 266 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 2gwfA1 LYS 266 HG2 0.02 0.08 0.02 -0.04 1.46 1.54 2gwfA1 LYS 266 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.38 2gwfA1 LYS 266 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.62 2gwfA1 LYS 266 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 2gwfA1 LYS 266 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 2gwfA1 LYS 266 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2gwfA1 ASP 267 H 0.04 0.53 -0.28 -0.55 8.40 8.14 2gwfA1 ASP 267 HA 0.04 0.21 0.53 -0.75 4.63 4.65 2gwfA1 ASP 267 HB2 0.06 0.02 0.16 -0.04 2.71 2.92 2gwfA1 ASP 267 HB3 0.06 -0.03 0.20 -0.04 2.70 2.89 2gwfA1 LEU 268 H 0.03 0.34 -0.47 -0.55 8.37 7.72 2gwfA1 LEU 268 HA 0.03 0.00 0.60 -0.75 4.35 4.23 2gwfA1 LEU 268 HB2 0.02 0.20 0.06 -0.04 1.64 1.87 2gwfA1 LEU 268 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 2gwfA1 LEU 268 HG 0.02 -0.20 -0.29 -0.04 1.64 1.14 2gwfA1 LEU 268 HD13 0.03 -0.03 -0.27 -0.04 0.93 0.62 2gwfA1 LEU 268 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 2gwfA1 GLN 269 H 0.03 0.28 -0.25 -0.55 8.47 7.99 2gwfA1 GLN 269 HA 0.03 0.13 0.53 -0.75 4.36 4.29 2gwfA1 GLN 269 HB2 0.03 -0.02 0.04 -0.04 2.15 2.15 2gwfA1 GLN 269 HB3 0.03 0.09 0.03 -0.04 2.02 2.13 2gwfA1 GLN 269 HG2 0.03 0.02 0.01 -0.04 2.40 2.41 2gwfA1 GLN 269 HG3 0.02 0.03 -0.00 -0.04 2.39 2.41 2gwfA1 GLN 269 HE21 0.03 0.28 0.14 -0.04 6.97 7.38 2gwfA1 GLN 269 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 2gwfA1 ILE 270 H 0.03 0.14 0.14 -0.55 8.25 8.02 2gwfA1 ILE 270 HA 0.05 0.03 0.44 -0.75 4.18 3.95 2gwfA1 ILE 270 HB 0.04 0.01 0.09 -0.04 1.89 1.98 2gwfA1 ILE 270 HG12 0.04 -0.04 0.15 -0.04 1.49 1.60 2gwfA1 ILE 270 HG13 0.05 0.04 0.05 -0.04 1.21 1.31 2gwfA1 ILE 270 HG23 0.06 0.01 -0.04 -0.04 0.93 0.92 2gwfA1 ILE 270 HD13 0.06 0.02 0.03 -0.04 0.88 0.95 2gwfA1 GLY 271 H 0.05 0.13 0.13 -0.55 8.43 8.20 2gwfA1 GLY 271 HA2 0.03 0.01 0.36 -0.51 4.01 3.90 2gwfA1 GLY 271 HA3 0.03 0.18 0.65 -0.51 4.01 4.35 2gwfA1 THR 272 H 0.04 0.46 -0.39 -0.55 8.28 7.85 2gwfA1 THR 272 HA 0.05 0.05 0.53 -0.75 4.39 4.26 2gwfA1 THR 272 HB 0.04 0.51 0.16 -0.04 4.32 5.00 2gwfA1 THR 272 HG23 0.05 -0.17 -0.02 -0.04 1.22 1.04 2gwfA1 THR 273 H 0.05 0.16 0.20 -0.55 8.28 8.13 2gwfA1 THR 273 HA 0.04 0.17 0.34 -0.75 4.39 4.19 2gwfA1 THR 273 HB 0.04 -0.13 0.15 -0.04 4.32 4.35 2gwfA1 THR 273 HG23 0.03 0.06 0.00 -0.04 1.22 1.27 2gwfA1 LEU 274 H 0.04 0.07 -0.11 -0.55 8.37 7.83 2gwfA1 LEU 274 HA 0.03 0.14 0.39 -0.75 4.35 4.15 2gwfA1 LEU 274 HB2 0.04 -0.01 -0.05 -0.04 1.64 1.57 2gwfA1 LEU 274 HB3 0.02 0.10 -0.13 -0.04 1.64 1.58 2gwfA1 LEU 274 HG 0.03 -0.08 -0.09 -0.04 1.64 1.46 2gwfA1 LEU 274 HD13 0.03 -0.02 -0.23 -0.04 0.93 0.67 2gwfA1 LEU 274 HD23 0.01 0.04 -0.24 -0.04 0.89 0.66 2gwfA1 ARG 275 H 0.04 0.05 -0.42 -0.55 8.46 7.58 2gwfA1 ARG 275 HA 0.01 0.11 0.46 -0.75 4.34 4.16 2gwfA1 ARG 275 HB2 0.03 -0.09 -0.21 -0.04 1.90 1.58 2gwfA1 ARG 275 HB3 0.04 0.08 -0.03 -0.04 1.80 1.85 2gwfA1 ARG 275 HG2 0.03 -0.04 -0.54 -0.04 1.67 1.08 2gwfA1 ARG 275 HG3 0.04 -0.08 -0.29 -0.04 1.67 1.30 2gwfA1 ARG 275 HD2 -0.02 -0.09 0.04 -0.04 3.22 3.12 2gwfA1 ARG 275 HD3 0.00 0.26 -0.00 -0.04 3.22 3.45 2gwfA1 SER 276 H 0.05 0.52 -0.23 -0.55 8.46 8.25 2gwfA1 SER 276 HA 0.11 -0.03 0.43 -0.75 4.49 4.25 2gwfA1 SER 276 HB2 0.05 0.12 -0.04 -0.04 3.95 4.04 2gwfA1 SER 276 HB3 0.07 0.11 -0.21 -0.04 3.93 3.86 2gwfA1 LEU 277 H 0.06 0.50 -0.16 -0.55 8.37 8.23 2gwfA1 LEU 277 HA 0.15 0.07 0.39 -0.75 4.35 4.21 2gwfA1 LEU 277 HB2 0.08 0.06 0.03 -0.04 1.64 1.77 2gwfA1 LEU 277 HB3 0.06 -0.02 0.11 -0.04 1.64 1.74 2gwfA1 LEU 277 HG 0.12 0.01 -0.28 -0.04 1.64 1.45 2gwfA1 LEU 277 HD13 0.32 0.00 -0.07 -0.04 0.93 1.14 2gwfA1 LEU 277 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 2gwfA1 LYS 278 H 0.03 0.55 -0.13 -0.55 8.42 8.32 2gwfA1 LYS 278 HA 0.01 0.04 0.41 -0.75 4.32 4.02 2gwfA1 LYS 278 HB2 -0.01 0.06 0.10 -0.04 1.87 1.98 2gwfA1 LYS 278 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 2gwfA1 LYS 278 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.28 2gwfA1 LYS 278 HG3 -0.06 -0.00 0.02 -0.04 1.46 1.37 2gwfA1 LYS 278 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.51 2gwfA1 LYS 278 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 2gwfA1 LYS 278 HE2 -0.14 0.08 0.01 -0.04 2.99 2.91 2gwfA1 LYS 278 HE3 -0.06 0.02 0.01 -0.04 2.99 2.92 2gwfA1 ASP 279 H -0.07 0.51 -0.24 -0.55 8.40 8.05 2gwfA1 ASP 279 HA -0.40 0.03 0.50 -0.75 4.63 4.01 2gwfA1 ASP 279 HB2 -0.18 0.10 0.15 -0.04 2.71 2.73 2gwfA1 ASP 279 HB3 -1.48 -0.06 0.03 -0.04 2.70 1.14 2gwfA1 ALA 280 H 0.04 0.52 -0.16 -0.55 8.40 8.26 2gwfA1 ALA 280 HA 0.30 -0.04 0.57 -0.75 4.34 4.41 2gwfA1 ALA 280 HB3 0.29 0.05 -0.03 -0.04 1.41 1.68 2gwfA1 LEU 281 H 0.08 0.44 -0.21 -0.55 8.37 8.13 2gwfA1 LEU 281 HA 0.02 0.03 0.49 -0.75 4.35 4.15 2gwfA1 LEU 281 HB2 0.03 0.06 0.13 -0.04 1.64 1.81 2gwfA1 LEU 281 HB3 -0.04 -0.02 0.02 -0.04 1.64 1.55 2gwfA1 LEU 281 HG 0.17 0.08 -0.01 -0.04 1.64 1.83 2gwfA1 LEU 281 HD13 0.03 -0.04 -0.15 -0.04 0.93 0.72 2gwfA1 LEU 281 HD23 -0.44 -0.01 -0.04 -0.04 0.89 0.35 2gwfA1 PHE 282 H 0.02 0.18 -0.10 -0.55 8.34 7.89 2gwfA1 PHE 282 HA -0.08 0.19 0.84 -0.75 4.62 4.82 2gwfA1 PHE 282 HB2 -0.08 -0.06 -0.07 -0.04 3.15 2.90 2gwfA1 PHE 282 HB3 -0.12 -0.01 0.01 -0.04 3.06 2.90 2gwfA1 PHE 282 HD2 -0.07 0.01 -0.02 -0.04 7.28 7.16 2gwfA1 PHE 282 HE2 -0.04 0.03 -0.10 -0.04 7.38 7.22 2gwfA1 PHE 282 HZ -0.03 -0.03 -0.02 -0.04 7.32 7.19 2gwfA1 LYS 283 H -0.23 0.31 0.15 -0.55 8.42 8.10 2gwfA1 LYS 283 HA -0.31 0.20 1.05 -0.75 4.32 4.50 2gwfA1 LYS 283 HB2 -0.44 -0.06 0.01 -0.04 1.87 1.33 2gwfA1 LYS 283 HB3 -1.21 -0.03 0.20 -0.04 1.79 0.71 2gwfA1 LYS 283 HG2 -0.54 -0.01 -0.12 -0.04 1.46 0.75 2gwfA1 LYS 283 HG3 -0.31 0.02 0.05 -0.04 1.46 1.19 2gwfA1 LYS 283 HD2 -0.42 -0.01 -0.01 -0.04 1.69 1.21 2gwfA1 LYS 283 HD3 -1.34 -0.05 -0.02 -0.04 1.68 0.24 2gwfA1 LYS 283 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2gwfA1 LYS 283 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.86 2gwfA1 TRP 284 H -0.28 0.57 0.22 -0.55 7.97 7.93 2gwfA1 TRP 284 HA -0.01 0.06 0.35 -0.75 4.62 4.27 2gwfA1 TRP 284 HB2 0.04 0.04 0.09 -0.04 3.23 3.35 2gwfA1 TRP 284 HB3 0.01 -0.16 0.17 -0.04 3.23 3.21 2gwfA1 TRP 284 HD1 0.02 0.23 -0.17 -0.04 7.22 7.26 2gwfA1 TRP 284 HE1 -0.01 -0.14 -0.05 -0.04 10.20 9.95 2gwfA1 TRP 284 HE3 -0.01 0.09 -0.17 -0.04 7.59 7.46 2gwfA1 TRP 284 HZ2 -0.01 -0.08 -0.01 -0.04 7.44 7.30 2gwfA1 TRP 284 HZ3 -0.01 0.02 -0.05 -0.04 7.13 7.05 2gwfA1 TRP 284 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 2gwfA1 GLU 285 H 0.26 0.03 0.14 -0.55 8.60 8.49 2gwfA1 GLU 285 HA 0.10 0.15 0.58 -0.75 4.29 4.37 2gwfA1 GLU 285 HB2 0.07 0.02 0.02 -0.04 2.09 2.16 2gwfA1 GLU 285 HB3 0.08 0.03 0.11 -0.04 1.99 2.17 2gwfA1 GLU 285 HG2 0.11 -0.08 0.14 -0.04 2.34 2.46 2gwfA1 GLU 285 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 2gwfA1 SER 286 H 0.06 0.35 0.18 -0.55 8.46 8.50 2gwfA1 SER 286 HA 0.10 -0.07 0.54 -0.75 4.49 4.32 2gwfA1 SER 286 HB2 0.12 0.06 -0.07 -0.04 3.95 4.02 2gwfA1 SER 286 HB3 0.05 0.21 -0.03 -0.04 3.93 4.12 2gwfA1 LYS 287 H 0.07 0.08 0.11 -0.55 8.42 8.13 2gwfA1 LYS 287 HA 0.03 0.09 0.50 -0.75 4.32 4.18 2gwfA1 LYS 287 HB2 0.05 -0.05 0.11 -0.04 1.87 1.94 2gwfA1 LYS 287 HB3 0.04 0.01 0.06 -0.04 1.79 1.86 2gwfA1 LYS 287 HG2 0.01 0.04 -0.06 -0.04 1.46 1.42 2gwfA1 LYS 287 HG3 0.02 0.00 0.08 -0.04 1.46 1.52 2gwfA1 LYS 287 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 2gwfA1 LYS 287 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 2gwfA1 LYS 287 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2gwfA1 LYS 287 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 2gwfA1 THR 288 H 0.01 0.02 -0.16 -0.55 8.28 7.60 2gwfA1 THR 288 HA -0.02 0.15 0.79 -0.75 4.39 4.56 2gwfA1 THR 288 HB -0.10 -0.01 0.03 -0.04 4.32 4.20 2gwfA1 THR 288 HG23 -0.08 0.00 -0.17 -0.04 1.22 0.93 2gwfA1 VAL 289 H -0.02 0.16 0.11 -0.55 8.24 7.95 2gwfA1 VAL 289 HA -0.01 0.18 0.83 -0.75 4.13 4.38 2gwfA1 VAL 289 HB -0.01 0.13 -0.00 -0.04 2.12 2.20 2gwfA1 VAL 289 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.85 2gwfA1 VAL 289 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 2gwfA1 LEU 290 H 0.06 0.20 0.09 -0.55 8.37 8.17 2gwfA1 LEU 290 HA -0.04 0.08 0.55 -0.75 4.35 4.19 2gwfA1 LEU 290 HB2 0.14 0.01 0.00 -0.04 1.64 1.75 2gwfA1 LEU 290 HB3 -0.04 0.01 0.06 -0.04 1.64 1.62 2gwfA1 LEU 290 HG 0.02 0.18 0.02 -0.04 1.64 1.81 2gwfA1 LEU 290 HD13 -0.08 -0.04 -0.03 -0.04 0.93 0.74 2gwfA1 LEU 290 HD23 -0.15 -0.01 -0.19 -0.04 0.89 0.50 2gwfA1 ARG 291 H -0.06 0.25 0.15 -0.55 8.46 8.25 2gwfA1 ARG 291 HA -0.03 0.04 0.50 -0.75 4.34 4.10 2gwfA1 ARG 291 HB2 -0.13 0.16 0.18 -0.04 1.90 2.07 2gwfA1 ARG 291 HB3 -0.11 -0.10 0.06 -0.04 1.80 1.61 2gwfA1 ARG 291 HG2 -0.06 -0.11 0.03 -0.04 1.67 1.49 2gwfA1 ARG 291 HG3 -0.06 0.09 0.06 -0.04 1.67 1.71 2gwfA1 ARG 291 HD2 -0.07 0.12 -0.17 -0.04 3.22 3.06 2gwfA1 ARG 291 HD3 -0.11 0.32 -0.42 -0.04 3.22 2.98 2gwfA1 ASN 292 H -0.08 0.16 -0.05 -0.55 8.53 8.01 2gwfA1 ASN 292 HA -0.02 0.11 0.79 -0.75 4.76 4.89 2gwfA1 ASN 292 HB2 -0.13 0.15 0.09 -0.04 2.88 2.95 2gwfA1 ASN 292 HB3 0.03 -0.01 0.05 -0.04 2.79 2.82 2gwfA1 ASN 292 HD21 -0.30 -0.09 -0.06 -0.04 7.03 6.53 2gwfA1 ASN 292 HD22 -0.49 0.47 0.03 -0.04 7.74 7.72 2gwfA1 GLU 293 H -0.17 0.07 0.11 -0.55 8.60 8.06 2gwfA1 GLU 293 HA -1.65 0.12 0.55 -0.75 4.29 2.55 2gwfA1 GLU 293 HB2 -0.37 0.00 0.14 -0.04 2.09 1.82 2gwfA1 GLU 293 HB3 -0.21 -0.10 0.12 -0.04 1.99 1.76 2gwfA1 GLU 293 HG2 -0.28 0.26 -0.11 -0.04 2.34 2.17 2gwfA1 GLU 293 HG3 -0.61 0.02 0.07 -0.04 2.34 1.78 2gwfA1 PRO 294 HA -0.11 0.18 0.62 -0.51 4.44 4.62 2gwfA1 PRO 294 HB2 -0.11 -0.08 -0.06 -0.04 2.28 1.99 2gwfA1 PRO 294 HB3 -0.09 0.01 0.01 -0.04 2.02 1.91 2gwfA1 PRO 294 HG2 -0.11 -0.00 0.06 -0.04 2.03 1.94 2gwfA1 PRO 294 HG3 -0.15 0.08 0.05 -0.04 2.03 1.98 2gwfA1 PRO 294 HD2 -0.62 0.03 0.20 -0.04 3.68 3.25 2gwfA1 PRO 294 HD3 -0.84 0.22 0.23 -0.04 3.65 3.23 2gwfA1 LEU 295 H -0.06 0.59 0.36 -0.55 8.37 8.72 2gwfA1 LEU 295 HA -0.07 0.17 0.51 -0.75 4.35 4.21 2gwfA1 LEU 295 HB2 -0.08 -0.07 -0.09 -0.04 1.64 1.36 2gwfA1 LEU 295 HB3 -0.08 -0.09 -0.45 -0.04 1.64 0.98 2gwfA1 LEU 295 HG -0.06 0.14 -0.15 -0.04 1.64 1.53 2gwfA1 LEU 295 HD13 -0.38 -0.01 -0.13 -0.04 0.93 0.36 2gwfA1 LEU 295 HD23 -0.09 0.05 -0.13 -0.04 0.89 0.67 2gwfA1 VAL 296 H -0.03 0.70 0.28 -0.55 8.24 8.64 2gwfA1 VAL 296 HA -0.01 0.22 0.91 -0.75 4.13 4.49 2gwfA1 VAL 296 HB 0.00 -0.08 0.12 -0.04 2.12 2.12 2gwfA1 VAL 296 HG13 0.02 -0.01 -0.40 -0.04 0.97 0.55 2gwfA1 VAL 296 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 2gwfA1 LEU 297 H -0.01 0.74 0.30 -0.55 8.37 8.86 2gwfA1 LEU 297 HA 0.03 0.22 0.67 -0.75 4.35 4.52 2gwfA1 LEU 297 HB2 -0.02 0.05 -0.01 -0.04 1.64 1.61 2gwfA1 LEU 297 HB3 0.01 -0.09 0.17 -0.04 1.64 1.69 2gwfA1 LEU 297 HG 0.13 -0.02 -0.31 -0.04 1.64 1.40 2gwfA1 LEU 297 HD13 0.18 0.00 -0.20 -0.04 0.93 0.88 2gwfA1 LEU 297 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 2gwfA1 GLU 298 H 0.06 0.63 0.42 -0.55 8.60 9.16 2gwfA1 GLU 298 HA 0.07 -0.07 0.63 -0.75 4.29 4.17 2gwfA1 GLU 298 HB2 0.04 0.03 0.15 -0.04 2.09 2.28 2gwfA1 GLU 298 HB3 0.07 -0.09 0.22 -0.04 1.99 2.15 2gwfA1 GLU 298 HG2 0.06 0.04 -0.15 -0.04 2.34 2.25 2gwfA1 GLU 298 HG3 0.05 -0.08 0.08 -0.04 2.34 2.36 2gwfA1 GLY 299 H 0.10 0.17 0.09 -0.55 8.43 8.25 2gwfA1 GLY 299 HA2 0.13 0.05 0.32 -0.51 4.01 4.01 2gwfA1 GLY 299 HA3 0.12 0.08 0.63 -0.51 4.01 4.34 2gwfA1 GLY 300 H 0.12 0.37 -0.51 -0.55 8.43 7.86 2gwfA1 GLY 300 HA2 0.09 0.02 0.27 -0.51 4.01 3.87 2gwfA1 GLY 300 HA3 0.12 -0.07 0.07 -0.51 4.01 3.63 2gwfA1 TYR 301 H 0.10 0.53 0.36 -0.55 8.29 8.74 2gwfA1 TYR 301 HA 0.09 0.03 0.39 -0.75 4.56 4.32 2gwfA1 TYR 301 HB2 -0.31 -0.02 0.03 -0.04 3.06 2.72 2gwfA1 TYR 301 HB3 -0.50 -0.03 0.04 -0.04 2.98 2.45 2gwfA1 TYR 301 HD2 -0.39 -0.02 -0.10 -0.04 7.15 6.60 2gwfA1 TYR 301 HE2 -0.00 0.04 -0.18 -0.04 6.85 6.66 2gwfA1 GLU 302 H 0.30 0.58 0.17 -0.55 8.60 9.11 2gwfA1 GLU 302 HA 0.32 0.03 0.51 -0.75 4.29 4.40 2gwfA1 GLU 302 HB2 0.53 -0.03 0.17 -0.04 2.09 2.72 2gwfA1 GLU 302 HB3 0.38 0.11 0.18 -0.04 1.99 2.63 2gwfA1 GLU 302 HG2 0.21 0.01 -0.09 -0.04 2.34 2.43 2gwfA1 GLU 302 HG3 0.34 -0.03 0.04 -0.04 2.34 2.65 2gwfA1 ASN 303 H 0.18 0.43 -0.24 -0.55 8.53 8.35 2gwfA1 ASN 303 HA 0.05 0.06 0.46 -0.75 4.76 4.57 2gwfA1 ASN 303 HB2 0.11 -0.01 0.10 -0.04 2.88 3.04 2gwfA1 ASN 303 HB3 0.15 0.12 -0.04 -0.04 2.79 2.97 2gwfA1 ASN 303 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 2gwfA1 ASN 303 HD22 0.00 0.02 0.06 -0.04 7.74 7.79 2gwfA1 TRP 304 H 0.24 0.37 -0.23 -0.55 7.97 7.80 2gwfA1 TRP 304 HA 0.02 -0.02 0.39 -0.75 4.62 4.25 2gwfA1 TRP 304 HB2 0.05 0.00 -0.00 -0.04 3.23 3.24 2gwfA1 TRP 304 HB3 -0.17 0.03 0.05 -0.04 3.23 3.11 2gwfA1 TRP 304 HD1 -0.06 0.00 -0.36 -0.04 7.22 6.76 2gwfA1 TRP 304 HE1 0.21 0.25 -0.11 -0.04 10.20 10.51 2gwfA1 TRP 304 HE3 0.18 -0.09 -0.02 -0.04 7.59 7.62 2gwfA1 TRP 304 HZ2 0.37 0.07 0.01 -0.04 7.44 7.84 2gwfA1 TRP 304 HZ3 0.11 0.06 0.06 -0.04 7.13 7.32 2gwfA1 TRP 304 HH2 0.10 0.01 -0.14 -0.04 7.19 7.12 2gwfA1 LEU 305 H -0.15 0.64 -0.16 -0.55 8.37 8.15 2gwfA1 LEU 305 HA -0.13 0.03 0.22 -0.75 4.35 3.71 2gwfA1 LEU 305 HB2 -0.23 0.22 0.16 -0.04 1.64 1.76 2gwfA1 LEU 305 HB3 -0.05 0.02 -0.06 -0.04 1.64 1.51 2gwfA1 LEU 305 HG -0.38 -0.05 -0.05 -0.04 1.64 1.12 2gwfA1 LEU 305 HD13 0.19 -0.02 -0.05 -0.04 0.93 1.01 2gwfA1 LEU 305 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 2gwfA1 LEU 306 H -0.09 0.27 -0.34 -0.55 8.37 7.67 2gwfA1 LEU 306 HA -0.11 0.09 0.48 -0.75 4.35 4.06 2gwfA1 LEU 306 HB2 -0.09 0.04 0.05 -0.04 1.64 1.61 2gwfA1 LEU 306 HB3 -0.09 -0.04 0.04 -0.04 1.64 1.51 2gwfA1 LEU 306 HG -0.00 0.19 0.07 -0.04 1.64 1.86 2gwfA1 LEU 306 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 2gwfA1 LEU 306 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 2gwfA1 CYS 307 H -0.31 0.31 -0.19 -0.55 8.50 7.76 2gwfA1 CYS 307 HA -0.51 0.06 0.60 -0.75 4.58 3.98 2gwfA1 CYS 307 HB2 -0.59 0.05 0.15 -0.04 2.97 2.54 2gwfA1 CYS 307 HB3 -1.47 -0.08 -0.05 -0.04 2.97 1.33 2gwfA1 TYR 308 H -0.67 0.72 -0.06 -0.55 8.29 7.73 2gwfA1 TYR 308 HA -0.47 0.16 0.83 -0.75 4.56 4.33 2gwfA1 TYR 308 HB2 -1.83 0.01 0.12 -0.04 3.06 1.32 2gwfA1 TYR 308 HB3 -0.74 -0.05 0.08 -0.04 2.98 2.23 2gwfA1 TYR 308 HD2 -1.26 0.02 -0.05 -0.04 7.15 5.82 2gwfA1 TYR 308 HE2 -0.54 -0.11 -0.26 -0.04 6.85 5.89 2gwfA1 PRO 309 HA 0.00 0.04 0.39 -0.51 4.44 4.37 2gwfA1 PRO 309 HB2 -0.00 0.00 -0.00 -0.04 2.28 2.24 2gwfA1 PRO 309 HB3 -0.04 0.17 0.14 -0.04 2.02 2.25 2gwfA1 PRO 309 HG2 -0.06 -0.05 -0.00 -0.04 2.03 1.88 2gwfA1 PRO 309 HG3 -0.09 0.05 0.01 -0.04 2.03 1.97 2gwfA1 PRO 309 HD2 -0.20 0.11 -0.09 -0.04 3.68 3.46 2gwfA1 PRO 309 HD3 -0.23 0.21 -0.43 -0.04 3.65 3.17 2gwfA1 GLN 310 H 0.01 0.09 -0.32 -0.55 8.47 7.71 2gwfA1 GLN 310 HA 0.11 0.17 0.55 -0.75 4.36 4.44 2gwfA1 GLN 310 HB2 0.08 -0.02 0.01 -0.04 2.15 2.17 2gwfA1 GLN 310 HB3 0.18 0.01 0.06 -0.04 2.02 2.23 2gwfA1 GLN 310 HG2 0.06 0.04 0.01 -0.04 2.40 2.46 2gwfA1 GLN 310 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.34 2gwfA1 GLN 310 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 2gwfA1 GLN 310 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2gwfA1 TYR 311 H 0.29 0.34 -0.44 -0.55 8.29 7.94 2gwfA1 TYR 311 HA 0.18 0.18 0.77 -0.75 4.56 4.93 2gwfA1 TYR 311 HB2 0.41 0.09 0.10 -0.04 3.06 3.61 2gwfA1 TYR 311 HB3 0.60 -0.08 0.21 -0.04 2.98 3.67 2gwfA1 TYR 311 HD2 0.31 0.00 -0.32 -0.04 7.15 7.10 2gwfA1 TYR 311 HE2 -0.04 0.02 -0.10 -0.04 6.85 6.68 2gwfA1 THR 312 H 0.22 0.45 -0.45 -0.55 8.28 7.95 2gwfA1 THR 312 HA 0.25 0.12 0.75 -0.75 4.39 4.77 2gwfA1 THR 312 HB 0.20 0.40 0.00 -0.04 4.32 4.88 2gwfA1 THR 312 HG23 0.17 -0.03 -0.07 -0.04 1.22 1.25 2gwfA1 THR 313 H 0.06 0.26 0.24 -0.55 8.28 8.29 2gwfA1 THR 313 HA -0.01 0.07 0.25 -0.75 4.39 3.94 2gwfA1 THR 313 HB -0.06 0.03 0.01 -0.04 4.32 4.26 2gwfA1 THR 313 HG23 -0.12 0.03 -0.05 -0.04 1.22 1.04 2gwfA1 ASN 314 H 0.06 0.03 -0.04 -0.55 8.53 8.04 2gwfA1 ASN 314 HA 0.02 0.16 1.04 -0.75 4.76 5.22 2gwfA1 ASN 314 HB2 0.05 0.02 0.15 -0.04 2.88 3.06 2gwfA1 ASN 314 HB3 0.04 -0.05 -0.03 -0.04 2.79 2.71 2gwfA1 ASN 314 HD21 0.02 -0.02 0.04 -0.04 7.03 7.03 2gwfA1 ASN 314 HD22 0.03 -0.05 0.02 -0.04 7.74 7.70 2gwfA1 ALA 315 H 0.03 0.12 0.07 -0.55 8.40 8.07 2gwfA1 ALA 315 HA 0.04 0.28 0.68 -0.75 4.34 4.58 2gwfA1 ALA 315 HB3 0.03 0.03 0.02 -0.04 1.41 1.44