============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. PHE 4 1.000 59.273 20.711 -5.498 -99.200 -91.000 TRP 7 1.040 57.888 27.329 1.901 -99.200 -91.000 TRP6 7 1.020 59.245 26.758 3.755 -99.200 -91.000 TYR 16 0.840 39.743 17.935 13.320 -99.200 -91.000 PHE 19 1.000 49.178 16.838 12.923 -99.200 -91.000 TYR 23 0.840 47.841 5.364 15.620 -99.200 -91.000 HIS 27 0.900 49.403 2.465 17.647 -99.200 -91.000 TYR 30 0.840 51.284 2.714 7.610 -99.200 -91.000 PHE 51 1.000 53.776 5.355 11.992 -99.200 -91.000 TYR 54 0.840 54.883 3.967 3.976 -99.200 -91.000 TYR 58 0.840 56.612 9.106 -4.068 -99.200 -91.000 PHE 62 1.000 62.913 15.746 -13.054 -99.200 -91.000 TYR 69 0.840 51.136 10.749 -9.537 -99.200 -91.000 TYR 81 0.840 52.487 20.705 2.413 -99.200 -91.000 PHE 86 1.000 53.688 16.341 9.184 -99.200 -91.000 TYR 91 0.840 66.185 17.833 15.216 -99.200 -91.000 PHE 107 1.000 59.782 19.721 -10.254 -99.200 -91.000 PHE 115 1.000 63.123 15.383 -7.298 -99.200 -91.000 TYR 122 0.840 62.894 14.269 3.756 -99.200 -91.000 HIS 137 0.900 57.021 21.270 15.459 -99.200 -91.000 PHE 148 1.000 49.291 18.160 5.887 -99.200 -91.000 HIS 150 0.900 43.077 23.120 -0.243 -99.200 -91.000 PHE 152 1.000 46.575 13.014 4.249 -99.200 -91.000 HIS 154 0.900 46.648 15.981 -6.727 -99.200 -91.000 TYR 157 0.840 41.007 12.967 -7.667 -99.200 -91.000 HIS 162 0.900 45.146 10.901 -12.958 -99.200 -91.000 HIS 170 0.900 32.059 4.141 -18.253 -99.200 -91.000 TYR 171 0.840 24.909 8.164 -24.144 -99.200 -91.000 PHE 174 1.000 17.455 10.553 -18.680 -99.200 -91.000 TYR 177 0.840 21.208 10.280 -13.129 -99.200 -91.000 TYR 179 0.840 32.960 13.254 -10.889 -99.200 -91.000 PHE 186 1.000 32.991 26.854 -4.834 -99.200 -91.000 TYR 191 0.840 33.468 22.307 2.873 -99.200 -91.000 PHE 202 1.000 29.637 18.809 3.611 -99.200 -91.000 PHE 226 1.000 24.502 10.534 4.142 -99.200 -91.000 TYR 242 0.840 35.800 5.972 4.612 -99.200 -91.000 TYR 252 0.840 51.813 11.615 6.178 -99.200 -91.000 PHE 261 1.000 31.374 8.845 1.289 -99.200 -91.000 PHE 267 1.000 19.948 13.704 -4.660 -99.200 -91.000 PHE 288 1.000 27.014 24.610 -14.353 -99.200 -91.000 PHE 290 1.000 21.519 17.816 -9.323 -99.200 -91.000 TYR 322 0.840 9.132 30.743 -3.752 -99.200 -91.000 PHE 326 1.000 -4.510 30.145 -0.023 -99.200 -91.000 TYR 327 0.840 -2.595 27.279 -5.805 -99.200 -91.000 PHE 333 1.000 13.003 26.166 -2.497 -99.200 -91.000 TYR 341 0.840 28.428 34.838 -1.428 -99.200 -91.000 TRP 350 1.040 31.126 23.563 -14.423 -99.200 -91.000 TRP6 350 1.020 30.775 22.560 -12.313 -99.200 -91.000 HIS 352 0.900 41.256 29.511 -16.345 -99.200 -91.000 TYR 357 0.840 30.203 30.703 -4.184 -99.200 -91.000 TYR 358 0.840 22.684 31.715 -6.853 -99.200 -91.000 PHE 371 1.000 4.006 37.711 2.826 -99.200 -91.000 TYR 378 0.840 52.130 27.163 -4.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u2zA1 SER 176 HA -0.03 -0.09 0.22 -0.75 4.49 3.84 1u2zA1 SER 176 HB2 -0.05 0.02 -0.04 -0.04 3.95 3.83 1u2zA1 SER 176 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 1u2zA1 SER 177 H -0.05 0.12 0.12 -0.55 8.46 8.10 1u2zA1 SER 177 HA -0.04 0.14 0.98 -0.75 4.49 4.82 1u2zA1 SER 177 HB2 -0.05 0.22 0.18 -0.04 3.95 4.25 1u2zA1 SER 177 HB3 -0.04 -0.03 -0.10 -0.04 3.93 3.72 1u2zA1 THR 178 H 0.01 0.46 0.18 -0.55 8.28 8.38 1u2zA1 THR 178 HA -0.04 0.20 0.91 -0.75 4.39 4.70 1u2zA1 THR 178 HB 0.27 -0.12 0.16 -0.04 4.32 4.59 1u2zA1 THR 178 HG23 -0.31 0.01 -0.12 -0.04 1.22 0.76 1u2zA1 PHE 179 H 0.28 0.16 0.14 -0.55 8.34 8.37 1u2zA1 PHE 179 HA 0.03 0.16 0.62 -0.75 4.62 4.68 1u2zA1 PHE 179 HB2 -0.04 0.05 -0.16 -0.04 3.15 2.95 1u2zA1 PHE 179 HB3 -0.07 0.05 -0.10 -0.04 3.06 2.90 1u2zA1 PHE 179 HD2 -0.15 0.05 0.02 -0.04 7.28 7.17 1u2zA1 PHE 179 HE2 -0.79 -0.02 -0.17 -0.04 7.38 6.36 1u2zA1 PHE 179 HZ -0.20 0.03 -0.08 -0.04 7.32 7.03 1u2zA1 VAL 180 H 0.21 0.07 -0.07 -0.55 8.24 7.90 1u2zA1 VAL 180 HA -0.32 0.26 0.84 -0.75 4.13 4.15 1u2zA1 VAL 180 HB -0.31 -0.01 -0.10 -0.04 2.12 1.66 1u2zA1 VAL 180 HG13 -0.29 0.01 -0.17 -0.04 0.97 0.48 1u2zA1 VAL 180 HG23 -0.63 0.02 -0.19 -0.04 0.95 0.11 1u2zA1 ASP 181 H -0.76 0.18 0.04 -0.55 8.40 7.31 1u2zA1 ASP 181 HA -0.05 0.17 0.59 -0.75 4.63 4.58 1u2zA1 ASP 181 HB2 -0.56 0.09 0.06 -0.04 2.71 2.26 1u2zA1 ASP 181 HB3 -0.29 -0.02 0.21 -0.04 2.70 2.56 1u2zA1 TRP 182 H 0.50 0.32 0.17 -0.55 7.97 8.41 1u2zA1 TRP 182 HA -0.04 0.09 0.32 -0.75 4.62 4.24 1u2zA1 TRP 182 HB2 -0.02 -0.00 0.06 -0.04 3.23 3.23 1u2zA1 TRP 182 HB3 -0.01 0.05 0.12 -0.04 3.23 3.34 1u2zA1 TRP 182 HD1 -0.07 0.35 0.08 -0.04 7.22 7.54 1u2zA1 TRP 182 HE1 -0.03 -0.13 0.02 -0.04 10.20 10.01 1u2zA1 TRP 182 HE3 0.00 0.00 0.01 -0.04 7.59 7.57 1u2zA1 TRP 182 HZ2 0.01 -0.05 0.01 -0.04 7.44 7.37 1u2zA1 TRP 182 HZ3 0.02 0.04 -0.03 -0.04 7.13 7.11 1u2zA1 TRP 182 HH2 0.03 0.03 -0.08 -0.04 7.19 7.13 1u2zA1 ASN 183 H 0.11 -0.09 -0.80 -0.55 8.53 7.20 1u2zA1 ASN 183 HA 0.08 0.26 0.87 -0.75 4.76 5.22 1u2zA1 ASN 183 HB2 0.08 -0.04 -0.04 -0.04 2.88 2.84 1u2zA1 ASN 183 HB3 0.06 0.01 0.11 -0.04 2.79 2.92 1u2zA1 ASN 183 HD21 0.06 -0.01 -0.08 -0.04 7.03 6.97 1u2zA1 ASN 183 HD22 0.09 0.06 -0.06 -0.04 7.74 7.79 1u2zA1 GLY 184 H 0.00 0.43 -0.10 -0.55 8.43 8.21 1u2zA1 GLY 184 HA2 0.02 0.04 0.39 -0.51 4.01 3.94 1u2zA1 GLY 184 HA3 -0.02 -0.03 0.35 -0.51 4.01 3.79 1u2zA1 PRO 185 HA -0.01 0.12 0.51 -0.51 4.44 4.55 1u2zA1 PRO 185 HB2 -0.02 -0.01 -0.04 -0.04 2.28 2.18 1u2zA1 PRO 185 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 1u2zA1 PRO 185 HG2 0.00 0.02 0.07 -0.04 2.03 2.09 1u2zA1 PRO 185 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1u2zA1 PRO 185 HD2 -0.02 -0.02 0.21 -0.04 3.68 3.81 1u2zA1 PRO 185 HD3 0.01 0.09 0.25 -0.04 3.65 3.96 1u2zA1 CYS 186 H -0.02 0.19 0.17 -0.55 8.50 8.29 1u2zA1 CYS 186 HA -0.05 0.01 0.90 -0.75 4.58 4.68 1u2zA1 CYS 186 HB2 -0.03 -0.02 0.06 -0.04 2.97 2.94 1u2zA1 CYS 186 HB3 -0.04 0.05 -0.18 -0.04 2.97 2.76 1u2zA1 LEU 187 H -0.06 0.93 0.33 -0.55 8.37 9.03 1u2zA1 LEU 187 HA -0.03 0.09 0.75 -0.75 4.35 4.40 1u2zA1 LEU 187 HB2 -0.05 -0.10 0.03 -0.04 1.64 1.47 1u2zA1 LEU 187 HB3 -0.06 0.01 0.02 -0.04 1.64 1.57 1u2zA1 LEU 187 HG -0.03 0.16 -0.33 -0.04 1.64 1.41 1u2zA1 LEU 187 HD13 -0.01 -0.02 0.07 -0.04 0.93 0.93 1u2zA1 LEU 187 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.84 1u2zA1 ARG 188 H -0.02 0.14 0.19 -0.55 8.46 8.22 1u2zA1 ARG 188 HA -0.04 0.12 0.73 -0.75 4.34 4.39 1u2zA1 ARG 188 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.91 1u2zA1 ARG 188 HB3 -0.02 -0.03 0.17 -0.04 1.80 1.89 1u2zA1 ARG 188 HG2 -0.01 0.00 -0.05 -0.04 1.67 1.56 1u2zA1 ARG 188 HG3 -0.03 0.20 -0.29 -0.04 1.67 1.52 1u2zA1 ARG 188 HD2 -0.03 0.07 0.04 -0.04 3.22 3.26 1u2zA1 ARG 188 HD3 -0.03 -0.03 0.05 -0.04 3.22 3.17 1u2zA1 LEU 189 H -0.07 0.61 0.31 -0.55 8.37 8.68 1u2zA1 LEU 189 HA -0.10 0.05 0.56 -0.75 4.35 4.10 1u2zA1 LEU 189 HB2 -0.11 0.09 0.19 -0.04 1.64 1.77 1u2zA1 LEU 189 HB3 -0.22 0.03 0.09 -0.04 1.64 1.50 1u2zA1 LEU 189 HG -0.13 -0.05 -0.28 -0.04 1.64 1.14 1u2zA1 LEU 189 HD13 -0.12 -0.00 -0.15 -0.04 0.93 0.62 1u2zA1 LEU 189 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.50 1u2zA1 GLN 190 H 0.04 0.22 0.15 -0.55 8.47 8.33 1u2zA1 GLN 190 HA 0.01 0.22 0.96 -0.75 4.36 4.79 1u2zA1 GLN 190 HB2 0.03 -0.05 0.21 -0.04 2.15 2.29 1u2zA1 GLN 190 HB3 0.02 0.04 -0.02 -0.04 2.02 2.02 1u2zA1 GLN 190 HG2 0.09 0.10 0.07 -0.04 2.40 2.62 1u2zA1 GLN 190 HG3 0.11 0.02 -0.05 -0.04 2.39 2.43 1u2zA1 GLN 190 HE21 0.00 0.07 0.12 -0.04 6.97 7.12 1u2zA1 GLN 190 HE22 0.02 0.06 0.10 -0.04 7.69 7.82 1u2zA1 TYR 191 H -0.12 0.28 -0.13 -0.55 8.29 7.78 1u2zA1 TYR 191 HA -0.03 0.09 0.40 -0.75 4.56 4.27 1u2zA1 TYR 191 HB2 -0.04 0.00 0.09 -0.04 3.06 3.08 1u2zA1 TYR 191 HB3 -0.04 0.15 -0.26 -0.04 2.98 2.79 1u2zA1 TYR 191 HD2 -0.06 -0.01 -0.35 -0.04 7.15 6.69 1u2zA1 TYR 191 HE2 -0.08 0.12 -0.23 -0.04 6.85 6.62 1u2zA1 PRO 192 HA -0.13 0.10 0.45 -0.51 4.44 4.35 1u2zA1 PRO 192 HB2 0.03 -0.01 0.16 -0.04 2.28 2.42 1u2zA1 PRO 192 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1u2zA1 PRO 192 HG2 0.05 0.01 0.07 -0.04 2.03 2.11 1u2zA1 PRO 192 HG3 0.01 0.05 0.05 -0.04 2.03 2.11 1u2zA1 PRO 192 HD2 0.21 0.11 0.11 -0.04 3.68 4.07 1u2zA1 PRO 192 HD3 0.10 0.13 0.18 -0.04 3.65 4.02 1u2zA1 LEU 193 H -0.50 0.35 0.29 -0.55 8.37 7.96 1u2zA1 LEU 193 HA -0.50 0.07 0.37 -0.75 4.35 3.54 1u2zA1 LEU 193 HB2 -0.80 0.05 0.09 -0.04 1.64 0.93 1u2zA1 LEU 193 HB3 -0.71 0.01 0.10 -0.04 1.64 0.99 1u2zA1 LEU 193 HG -0.86 -0.03 -0.16 -0.04 1.64 0.55 1u2zA1 LEU 193 HD13 -0.19 0.03 0.04 -0.04 0.93 0.77 1u2zA1 LEU 193 HD23 -0.52 -0.01 -0.07 -0.04 0.89 0.25 1u2zA1 PHE 194 H -0.12 0.12 -0.04 -0.55 8.34 7.75 1u2zA1 PHE 194 HA -0.03 0.41 0.95 -0.75 4.62 5.19 1u2zA1 PHE 194 HB2 -0.10 -0.00 0.05 -0.04 3.15 3.06 1u2zA1 PHE 194 HB3 -0.03 -0.00 -0.08 -0.04 3.06 2.91 1u2zA1 PHE 194 HD2 -0.08 0.14 -0.03 -0.04 7.28 7.26 1u2zA1 PHE 194 HE2 -0.18 0.01 -0.06 -0.04 7.38 7.11 1u2zA1 PHE 194 HZ -0.69 -0.06 -0.08 -0.04 7.32 6.44 1u2zA1 ASP 195 H 0.13 0.81 0.22 -0.55 8.40 9.01 1u2zA1 ASP 195 HA 0.08 0.09 0.65 -0.75 4.63 4.70 1u2zA1 ASP 195 HB2 0.02 0.12 -0.02 -0.04 2.71 2.79 1u2zA1 ASP 195 HB3 0.11 -0.02 0.17 -0.04 2.70 2.91 1u2zA1 ILE 196 H 0.08 0.38 0.09 -0.55 8.25 8.25 1u2zA1 ILE 196 HA 0.07 0.11 0.31 -0.75 4.18 3.91 1u2zA1 ILE 196 HB 0.04 -0.05 0.09 -0.04 1.89 1.92 1u2zA1 ILE 196 HG12 0.04 0.13 0.08 -0.04 1.49 1.70 1u2zA1 ILE 196 HG13 0.00 0.04 0.04 -0.04 1.21 1.26 1u2zA1 ILE 196 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1u2zA1 ILE 196 HD13 0.00 0.03 -0.17 -0.04 0.88 0.69 1u2zA1 GLU 197 H 0.08 0.12 -0.12 -0.55 8.60 8.14 1u2zA1 GLU 197 HA 0.06 0.10 0.41 -0.75 4.29 4.10 1u2zA1 GLU 197 HB2 0.09 -0.02 0.03 -0.04 2.09 2.15 1u2zA1 GLU 197 HB3 0.08 0.04 -0.04 -0.04 1.99 2.02 1u2zA1 GLU 197 HG2 0.05 0.03 0.00 -0.04 2.34 2.37 1u2zA1 GLU 197 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 1u2zA1 TYR 198 H 0.21 0.10 -0.33 -0.55 8.29 7.72 1u2zA1 TYR 198 HA 0.09 0.03 0.33 -0.75 4.56 4.25 1u2zA1 TYR 198 HB2 -0.00 -0.06 0.06 -0.04 3.06 3.01 1u2zA1 TYR 198 HB3 0.04 0.23 0.13 -0.04 2.98 3.34 1u2zA1 TYR 198 HD2 -0.07 0.01 -0.08 -0.04 7.15 6.96 1u2zA1 TYR 198 HE2 -0.15 0.05 -0.03 -0.04 6.85 6.69 1u2zA1 LEU 199 H 0.20 0.41 -0.14 -0.55 8.37 8.29 1u2zA1 LEU 199 HA 0.01 0.12 0.41 -0.75 4.35 4.13 1u2zA1 LEU 199 HB2 0.06 0.06 0.12 -0.04 1.64 1.84 1u2zA1 LEU 199 HB3 -0.02 -0.01 0.00 -0.04 1.64 1.57 1u2zA1 LEU 199 HG 0.26 0.07 0.04 -0.04 1.64 1.96 1u2zA1 LEU 199 HD13 0.11 0.00 -0.10 -0.04 0.93 0.90 1u2zA1 LEU 199 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.95 1u2zA1 ARG 200 H 0.03 0.47 -0.15 -0.55 8.46 8.26 1u2zA1 ARG 200 HA -0.03 0.03 0.41 -0.75 4.34 3.99 1u2zA1 ARG 200 HB2 0.02 0.06 0.12 -0.04 1.90 2.06 1u2zA1 ARG 200 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.72 1u2zA1 ARG 200 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.59 1u2zA1 ARG 200 HG3 -0.01 0.02 0.00 -0.04 1.67 1.64 1u2zA1 ARG 200 HD2 0.01 -0.00 -0.09 -0.04 3.22 3.10 1u2zA1 ARG 200 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1u2zA1 SER 201 H 0.04 0.37 -0.49 -0.55 8.46 7.84 1u2zA1 SER 201 HA -0.04 0.10 0.85 -0.75 4.49 4.65 1u2zA1 SER 201 HB2 -0.04 -0.11 0.12 -0.04 3.95 3.88 1u2zA1 SER 201 HB3 0.03 -0.07 0.01 -0.04 3.93 3.86 1u2zA1 HIS 202 H 0.01 0.42 -0.18 -0.55 8.41 8.11 1u2zA1 HIS 202 HA -0.07 0.04 1.00 -0.75 4.63 4.85 1u2zA1 HIS 202 HB2 -0.43 0.09 0.08 -0.04 3.26 2.96 1u2zA1 HIS 202 HB3 -0.01 -0.08 -0.06 -0.04 3.20 3.01 1u2zA1 HIS 202 HD2 -0.07 -0.03 -0.01 -0.04 6.97 6.82 1u2zA1 HIS 202 HE1 -0.00 -0.05 -0.05 -0.04 7.75 7.60 1u2zA1 GLU 203 H 0.03 0.07 0.13 -0.55 8.60 8.28 1u2zA1 GLU 203 HA -0.12 0.33 0.93 -0.75 4.29 4.68 1u2zA1 GLU 203 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 1u2zA1 GLU 203 HB3 -0.03 -0.02 0.14 -0.04 1.99 2.04 1u2zA1 GLU 203 HG2 -0.06 0.11 -0.16 -0.04 2.34 2.19 1u2zA1 GLU 203 HG3 -0.04 -0.03 -0.23 -0.04 2.34 2.00 1u2zA1 ILE 204 H 0.19 0.09 0.05 -0.55 8.25 8.04 1u2zA1 ILE 204 HA 0.27 0.12 1.00 -0.75 4.18 4.81 1u2zA1 ILE 204 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 1u2zA1 ILE 204 HG12 0.08 0.05 -0.09 -0.04 1.49 1.49 1u2zA1 ILE 204 HG13 0.06 -0.11 -0.24 -0.04 1.21 0.88 1u2zA1 ILE 204 HG23 0.07 0.01 -0.19 -0.04 0.93 0.77 1u2zA1 ILE 204 HD13 0.03 0.01 -0.02 -0.04 0.88 0.85 1u2zA1 TYR 205 H 0.32 0.11 0.06 -0.55 8.29 8.22 1u2zA1 TYR 205 HA -0.30 0.09 0.56 -0.75 4.56 4.16 1u2zA1 TYR 205 HB2 -1.08 0.05 0.02 -0.04 3.06 2.01 1u2zA1 TYR 205 HB3 -0.12 0.00 0.08 -0.04 2.98 2.90 1u2zA1 TYR 205 HD2 -0.41 0.08 -0.13 -0.04 7.15 6.65 1u2zA1 TYR 205 HE2 -0.19 0.08 -0.15 -0.04 6.85 6.55 1u2zA1 SER 206 H -0.56 0.10 0.18 -0.55 8.46 7.64 1u2zA1 SER 206 HA -0.17 0.25 0.89 -0.75 4.49 4.71 1u2zA1 SER 206 HB2 -0.16 -0.02 -0.01 -0.04 3.95 3.71 1u2zA1 SER 206 HB3 -0.10 -0.00 0.10 -0.04 3.93 3.88 1u2zA1 GLY 207 H -1.84 -0.04 0.01 -0.55 8.43 6.01 1u2zA1 GLY 207 HA2 -0.28 0.04 0.38 -0.51 4.01 3.64 1u2zA1 GLY 207 HA3 -0.53 0.02 0.29 -0.51 4.01 3.27 1u2zA1 THR 208 H -0.04 0.07 0.04 -0.55 8.28 7.80 1u2zA1 THR 208 HA 0.06 0.28 0.90 -0.75 4.39 4.87 1u2zA1 THR 208 HB 0.01 0.00 0.12 -0.04 4.32 4.41 1u2zA1 THR 208 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.07 1u2zA1 PRO 209 HA 0.04 0.02 0.39 -0.51 4.44 4.38 1u2zA1 PRO 209 HB2 0.13 0.04 -0.20 -0.04 2.28 2.21 1u2zA1 PRO 209 HB3 0.05 0.02 -0.02 -0.04 2.02 2.02 1u2zA1 PRO 209 HG2 0.04 0.06 -0.13 -0.04 2.03 1.96 1u2zA1 PRO 209 HG3 0.18 -0.03 -0.15 -0.04 2.03 1.98 1u2zA1 PRO 209 HD2 0.33 0.15 -0.09 -0.04 3.68 4.03 1u2zA1 PRO 209 HD3 0.26 0.03 -0.96 -0.04 3.65 2.94 1u2zA1 ILE 210 H -0.00 0.08 0.11 -0.55 8.25 7.89 1u2zA1 ILE 210 HA -0.01 0.06 0.47 -0.75 4.18 3.96 1u2zA1 ILE 210 HB -0.05 -0.05 0.09 -0.04 1.89 1.85 1u2zA1 ILE 210 HG12 -0.03 0.02 0.02 -0.04 1.49 1.47 1u2zA1 ILE 210 HG13 -0.02 -0.07 0.08 -0.04 1.21 1.15 1u2zA1 ILE 210 HG23 -0.05 0.05 -0.12 -0.04 0.93 0.77 1u2zA1 ILE 210 HD13 -0.05 0.01 -0.03 -0.04 0.88 0.76 1u2zA1 GLN 211 H -0.02 0.15 0.18 -0.55 8.47 8.24 1u2zA1 GLN 211 HA -0.06 0.07 0.53 -0.75 4.36 4.15 1u2zA1 GLN 211 HB2 -0.04 -0.04 0.12 -0.04 2.15 2.15 1u2zA1 GLN 211 HB3 -0.09 -0.06 0.12 -0.04 2.02 1.94 1u2zA1 GLN 211 HG2 0.00 0.13 0.11 -0.04 2.40 2.60 1u2zA1 GLN 211 HG3 -0.03 -0.00 0.07 -0.04 2.39 2.38 1u2zA1 GLN 211 HE21 0.27 -0.05 -0.14 -0.04 6.97 7.01 1u2zA1 GLN 211 HE22 0.10 0.50 -0.20 -0.04 7.69 8.06 1u2zA1 SER 212 H -0.23 0.16 0.15 -0.55 8.46 8.00 1u2zA1 SER 212 HA -0.05 0.11 0.34 -0.75 4.49 4.13 1u2zA1 SER 212 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 1u2zA1 SER 212 HB3 -0.57 0.01 0.14 -0.04 3.93 3.47 1u2zA1 ILE 213 H -0.13 0.30 -0.05 -0.55 8.25 7.82 1u2zA1 ILE 213 HA 0.03 0.01 0.32 -0.75 4.18 3.79 1u2zA1 ILE 213 HB -0.02 0.09 -0.20 -0.04 1.89 1.72 1u2zA1 ILE 213 HG12 0.01 -0.04 -0.11 -0.04 1.49 1.31 1u2zA1 ILE 213 HG13 0.01 0.06 0.01 -0.04 1.21 1.24 1u2zA1 ILE 213 HG23 -0.04 -0.03 -0.15 -0.04 0.93 0.67 1u2zA1 ILE 213 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 1u2zA1 SER 214 H -0.03 0.40 -0.65 -0.55 8.46 7.64 1u2zA1 SER 214 HA -0.01 0.08 0.59 -0.75 4.49 4.40 1u2zA1 SER 214 HB2 -0.02 -0.06 0.11 -0.04 3.95 3.95 1u2zA1 SER 214 HB3 -0.02 -0.11 0.06 -0.04 3.93 3.81 1u2zA1 LEU 215 H 0.01 0.55 -0.10 -0.55 8.37 8.28 1u2zA1 LEU 215 HA -0.02 0.04 0.65 -0.75 4.35 4.27 1u2zA1 LEU 215 HB2 0.05 0.07 0.07 -0.04 1.64 1.79 1u2zA1 LEU 215 HB3 -0.02 -0.09 0.07 -0.04 1.64 1.57 1u2zA1 LEU 215 HG -0.05 0.04 0.04 -0.04 1.64 1.63 1u2zA1 LEU 215 HD13 -0.22 -0.02 -0.05 -0.04 0.93 0.60 1u2zA1 LEU 215 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.74 1u2zA1 ARG 216 H -0.00 0.06 0.07 -0.55 8.46 8.04 1u2zA1 ARG 216 HA 0.04 0.18 0.40 -0.75 4.34 4.21 1u2zA1 ARG 216 HB2 0.01 0.15 -0.37 -0.04 1.90 1.65 1u2zA1 ARG 216 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 1u2zA1 ARG 216 HG2 0.02 -0.05 0.05 -0.04 1.67 1.64 1u2zA1 ARG 216 HG3 0.02 0.06 0.08 -0.04 1.67 1.79 1u2zA1 ARG 216 HD2 0.01 0.05 -0.03 -0.04 3.22 3.20 1u2zA1 ARG 216 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 1u2zA1 THR 235 HA 0.05 -0.07 0.24 -0.75 4.39 3.85 1u2zA1 THR 235 HB 0.09 0.08 0.05 -0.04 4.32 4.51 1u2zA1 THR 235 HG23 0.08 0.01 0.03 -0.04 1.22 1.30 1u2zA1 THR 236 H 0.06 0.16 0.19 -0.55 8.28 8.14 1u2zA1 THR 236 HA 0.09 0.24 1.08 -0.75 4.39 5.04 1u2zA1 THR 236 HB 0.07 -0.01 0.06 -0.04 4.32 4.39 1u2zA1 THR 236 HG23 0.05 -0.00 -0.20 -0.04 1.22 1.02 1u2zA1 ALA 237 H 0.12 0.54 0.33 -0.55 8.40 8.84 1u2zA1 ALA 237 HA 0.07 0.10 0.64 -0.75 4.34 4.39 1u2zA1 ALA 237 HB3 0.08 0.02 -0.06 -0.04 1.41 1.41 1u2zA1 LYS 238 H 0.06 0.20 0.13 -0.55 8.42 8.26 1u2zA1 LYS 238 HA 0.12 0.30 0.89 -0.75 4.32 4.88 1u2zA1 LYS 238 HB2 0.04 0.01 0.00 -0.04 1.87 1.88 1u2zA1 LYS 238 HB3 0.02 0.02 -0.20 -0.04 1.79 1.59 1u2zA1 LYS 238 HG2 0.02 -0.03 -0.26 -0.04 1.46 1.15 1u2zA1 LYS 238 HG3 0.03 -0.06 -0.23 -0.04 1.46 1.16 1u2zA1 LYS 238 HD2 0.01 0.02 -0.10 -0.04 1.69 1.57 1u2zA1 LYS 238 HD3 -0.02 0.04 -0.17 -0.04 1.68 1.49 1u2zA1 LYS 238 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.81 1u2zA1 LYS 238 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 1u2zA1 LEU 239 H 0.19 0.66 0.29 -0.55 8.37 8.96 1u2zA1 LEU 239 HA 0.13 0.13 0.81 -0.75 4.35 4.67 1u2zA1 LEU 239 HB2 0.11 -0.02 -0.01 -0.04 1.64 1.69 1u2zA1 LEU 239 HB3 0.32 -0.05 0.12 -0.04 1.64 1.99 1u2zA1 LEU 239 HG 0.19 0.11 -0.30 -0.04 1.64 1.61 1u2zA1 LEU 239 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.86 1u2zA1 LEU 239 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 1u2zA1 GLN 240 H 0.17 0.15 0.09 -0.55 8.47 8.33 1u2zA1 GLN 240 HA 0.08 0.13 0.68 -0.75 4.36 4.50 1u2zA1 GLN 240 HB2 0.05 -0.10 0.10 -0.04 2.15 2.15 1u2zA1 GLN 240 HB3 0.01 0.05 -0.00 -0.04 2.02 2.04 1u2zA1 GLN 240 HG2 0.03 -0.06 -0.02 -0.04 2.40 2.31 1u2zA1 GLN 240 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.30 1u2zA1 GLN 240 HE21 0.01 0.23 -0.15 -0.04 6.97 7.03 1u2zA1 GLN 240 HE22 -0.02 -0.19 -0.25 -0.04 7.69 7.18 1u2zA1 SER 241 H 0.16 0.68 0.32 -0.55 8.46 9.07 1u2zA1 SER 241 HA 0.12 -0.04 0.40 -0.75 4.49 4.21 1u2zA1 SER 241 HB2 0.33 -0.04 0.09 -0.04 3.95 4.28 1u2zA1 SER 241 HB3 0.23 0.37 0.28 -0.04 3.93 4.76 1u2zA1 ILE 242 H 0.00 0.09 0.17 -0.55 8.25 7.96 1u2zA1 ILE 242 HA -0.03 0.15 0.37 -0.75 4.18 3.91 1u2zA1 ILE 242 HB 0.02 -0.01 0.09 -0.04 1.89 1.95 1u2zA1 ILE 242 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.39 1u2zA1 ILE 242 HG13 -0.03 0.04 -0.08 -0.04 1.21 1.10 1u2zA1 ILE 242 HG23 -0.21 -0.00 -0.01 -0.04 0.93 0.67 1u2zA1 ILE 242 HD13 -0.02 0.00 0.01 -0.04 0.88 0.84 1u2zA1 LEU 243 H -0.04 -0.04 -0.14 -0.55 8.37 7.60 1u2zA1 LEU 243 HA -0.16 0.23 0.92 -0.75 4.35 4.60 1u2zA1 LEU 243 HB2 -0.03 0.08 0.06 -0.04 1.64 1.70 1u2zA1 LEU 243 HB3 -0.39 0.03 0.01 -0.04 1.64 1.24 1u2zA1 LEU 243 HG -0.02 -0.13 -0.19 -0.04 1.64 1.27 1u2zA1 LEU 243 HD13 0.18 0.03 -0.09 -0.04 0.93 1.02 1u2zA1 LEU 243 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 1u2zA1 PHE 244 H 0.14 0.01 -0.11 -0.55 8.34 7.83 1u2zA1 PHE 244 HA 0.02 0.30 1.06 -0.75 4.62 5.25 1u2zA1 PHE 244 HB2 -0.02 -0.03 0.17 -0.04 3.15 3.23 1u2zA1 PHE 244 HB3 0.11 -0.16 0.06 -0.04 3.06 3.03 1u2zA1 PHE 244 HD2 -0.03 -0.08 -0.30 -0.04 7.28 6.82 1u2zA1 PHE 244 HE2 0.06 0.02 -0.32 -0.04 7.38 7.09 1u2zA1 PHE 244 HZ 0.21 0.01 -0.11 -0.04 7.32 7.39 1u2zA1 SER 245 H 0.04 0.28 0.14 -0.55 8.46 8.37 1u2zA1 SER 245 HA 0.04 0.15 0.33 -0.75 4.49 4.26 1u2zA1 SER 245 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1u2zA1 SER 245 HB3 0.00 0.05 0.14 -0.04 3.93 4.09 1u2zA1 ASN 246 H 0.17 0.05 -0.20 -0.55 8.53 8.01 1u2zA1 ASN 246 HA 0.08 0.15 0.60 -0.75 4.76 4.83 1u2zA1 ASN 246 HB2 0.09 0.01 0.14 -0.04 2.88 3.08 1u2zA1 ASN 246 HB3 0.10 -0.03 0.09 -0.04 2.79 2.92 1u2zA1 ASN 246 HD21 0.17 0.40 0.06 -0.04 7.03 7.61 1u2zA1 ASN 246 HD22 0.11 -0.02 -0.00 -0.04 7.74 7.78 1u2zA1 TYR 247 H 0.26 0.50 -0.22 -0.55 8.29 8.27 1u2zA1 TYR 247 HA 0.07 0.20 1.04 -0.75 4.56 5.12 1u2zA1 TYR 247 HB2 0.09 -0.05 0.03 -0.04 3.06 3.08 1u2zA1 TYR 247 HB3 0.02 0.01 0.17 -0.04 2.98 3.13 1u2zA1 TYR 247 HD2 0.09 -0.01 -0.14 -0.04 7.15 7.05 1u2zA1 TYR 247 HE2 0.05 0.01 -0.13 -0.04 6.85 6.74 1u2zA1 MET 248 H -0.52 0.33 0.22 -0.55 8.47 7.95 1u2zA1 MET 248 HA -0.08 0.27 0.78 -0.75 4.52 4.74 1u2zA1 MET 248 HB2 -0.11 -0.01 -0.04 -0.04 2.15 1.95 1u2zA1 MET 248 HB3 -0.05 -0.09 -0.18 -0.04 2.03 1.66 1u2zA1 MET 248 HG2 0.01 0.06 -0.12 -0.04 2.63 2.54 1u2zA1 MET 248 HG3 -0.01 0.07 -0.36 -0.04 2.56 2.21 1u2zA1 MET 248 HE3 -0.01 -0.00 -0.09 -0.04 2.10 1.96 1u2zA1 GLU 249 H -0.02 0.52 0.25 -0.55 8.60 8.81 1u2zA1 GLU 249 HA -0.22 0.19 1.03 -0.75 4.29 4.53 1u2zA1 GLU 249 HB2 0.01 0.06 -0.08 -0.04 2.09 2.04 1u2zA1 GLU 249 HB3 0.14 -0.00 0.10 -0.04 1.99 2.19 1u2zA1 GLU 249 HG2 -0.58 -0.01 -0.20 -0.04 2.34 1.51 1u2zA1 GLU 249 HG3 -0.19 -0.03 0.09 -0.04 2.34 2.17 1u2zA1 GLU 250 H -0.11 0.17 0.15 -0.55 8.60 8.26 1u2zA1 GLU 250 HA 0.08 0.26 0.84 -0.75 4.29 4.71 1u2zA1 GLU 250 HB2 -0.01 0.02 -0.02 -0.04 2.09 2.03 1u2zA1 GLU 250 HB3 -0.04 -0.04 0.10 -0.04 1.99 1.97 1u2zA1 GLU 250 HG2 0.02 -0.01 -0.31 -0.04 2.34 2.00 1u2zA1 GLU 250 HG3 0.05 0.00 -0.11 -0.04 2.34 2.24 1u2zA1 TYR 251 H 0.25 0.85 0.43 -0.55 8.29 9.27 1u2zA1 TYR 251 HA 0.06 0.08 0.91 -0.75 4.56 4.86 1u2zA1 TYR 251 HB2 0.07 0.01 -0.01 -0.04 3.06 3.09 1u2zA1 TYR 251 HB3 0.06 0.04 -0.13 -0.04 2.98 2.92 1u2zA1 TYR 251 HD2 0.08 0.06 -0.05 -0.04 7.15 7.20 1u2zA1 TYR 251 HE2 0.11 0.01 -0.04 -0.04 6.85 6.89 1u2zA1 LYS 252 H 0.14 0.15 0.06 -0.55 8.42 8.22 1u2zA1 LYS 252 HA 0.08 0.18 0.67 -0.75 4.32 4.49 1u2zA1 LYS 252 HB2 0.06 0.03 0.04 -0.04 1.87 1.96 1u2zA1 LYS 252 HB3 0.07 -0.03 -0.00 -0.04 1.79 1.78 1u2zA1 LYS 252 HG2 0.02 -0.02 -0.53 -0.04 1.46 0.89 1u2zA1 LYS 252 HG3 0.04 0.06 0.10 -0.04 1.46 1.62 1u2zA1 LYS 252 HD2 0.04 -0.01 -0.72 -0.04 1.69 0.96 1u2zA1 LYS 252 HD3 0.03 -0.04 295.24 -0.04 1.68 296.87 1u2zA1 LYS 252 HE2 0.03 -0.03 0.35 -0.04 2.99 3.30 1u2zA1 LYS 252 HE3 0.04 0.05 0.12 -0.04 2.99 3.17 1u2zA1 VAL 253 H 0.07 0.86 0.28 -0.55 8.24 8.89 1u2zA1 VAL 253 HA -0.04 0.07 0.86 -0.75 4.13 4.26 1u2zA1 VAL 253 HB 0.13 0.04 -0.07 -0.04 2.12 2.17 1u2zA1 VAL 253 HG13 0.15 -0.03 -0.22 -0.04 0.97 0.83 1u2zA1 VAL 253 HG23 0.19 0.01 -0.30 -0.04 0.95 0.81 1u2zA1 ASP 254 H -0.20 0.25 -0.01 -0.55 8.40 7.89 1u2zA1 ASP 254 HA 0.01 0.09 0.82 -0.75 4.63 4.80 1u2zA1 ASP 254 HB2 -0.01 0.12 -0.17 -0.04 2.71 2.61 1u2zA1 ASP 254 HB3 -0.05 0.11 0.08 -0.04 2.70 2.81 1u2zA1 PHE 255 H 0.19 0.14 0.07 -0.55 8.34 8.19 1u2zA1 PHE 255 HA -0.12 0.16 0.53 -0.75 4.62 4.44 1u2zA1 PHE 255 HB2 -0.09 0.01 0.09 -0.04 3.15 3.11 1u2zA1 PHE 255 HB3 -0.15 0.08 0.10 -0.04 3.06 3.05 1u2zA1 PHE 255 HD2 -0.25 0.02 -0.04 -0.04 7.28 6.97 1u2zA1 PHE 255 HE2 -0.54 -0.00 -0.13 -0.04 7.38 6.67 1u2zA1 PHE 255 HZ -0.85 -0.01 -0.17 -0.04 7.32 6.25 1u2zA1 LYS 256 H 0.06 -0.08 -0.18 -0.55 8.42 7.66 1u2zA1 LYS 256 HA 0.03 0.16 0.58 -0.75 4.32 4.34 1u2zA1 LYS 256 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 1u2zA1 LYS 256 HB3 0.03 -0.11 0.17 -0.04 1.79 1.83 1u2zA1 LYS 256 HG2 0.01 -0.00 -0.19 -0.04 1.46 1.24 1u2zA1 LYS 256 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 1u2zA1 LYS 256 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1u2zA1 LYS 256 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1u2zA1 LYS 256 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1u2zA1 LYS 256 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1u2zA1 ARG 257 H 0.01 -0.00 -0.03 -0.55 8.46 7.88 1u2zA1 ARG 257 HA 0.01 -0.05 0.29 -0.75 4.34 3.84 1u2zA1 ARG 257 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.93 1u2zA1 ARG 257 HB3 0.00 0.05 0.08 -0.04 1.80 1.89 1u2zA1 ARG 257 HG2 0.01 -0.06 0.06 -0.04 1.67 1.64 1u2zA1 ARG 257 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 1u2zA1 ARG 257 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1u2zA1 ARG 257 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1u2zA1 SER 258 H 0.00 0.04 0.23 -0.55 8.46 8.19 1u2zA1 SER 258 HA 0.01 -0.04 0.37 -0.75 4.49 4.07 1u2zA1 SER 258 HB2 0.02 0.08 0.11 -0.04 3.95 4.12 1u2zA1 SER 258 HB3 0.03 0.07 0.14 -0.04 3.93 4.12 1u2zA1 THR 259 H 0.01 0.14 0.25 -0.55 8.28 8.13 1u2zA1 THR 259 HA -0.06 0.05 0.30 -0.75 4.39 3.93 1u2zA1 THR 259 HB -0.03 0.08 0.36 -0.04 4.32 4.70 1u2zA1 THR 259 HG23 -0.05 -0.11 0.11 -0.04 1.22 1.13 1u2zA1 ALA 260 H 0.01 0.12 0.03 -0.55 8.40 8.01 1u2zA1 ALA 260 HA 0.03 0.05 0.25 -0.75 4.34 3.91 1u2zA1 ALA 260 HB3 0.04 0.05 0.05 -0.04 1.41 1.50 1u2zA1 ILE 261 H 0.07 0.07 0.11 -0.55 8.25 7.95 1u2zA1 ILE 261 HA 0.07 0.03 0.31 -0.75 4.18 3.83 1u2zA1 ILE 261 HB 0.17 0.01 0.14 -0.04 1.89 2.16 1u2zA1 ILE 261 HG12 0.08 -0.03 0.12 -0.04 1.49 1.62 1u2zA1 ILE 261 HG13 0.14 -0.01 0.05 -0.04 1.21 1.35 1u2zA1 ILE 261 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 1u2zA1 ILE 261 HD13 0.06 0.00 0.03 -0.04 0.88 0.93 1u2zA1 TYR 262 H 0.24 0.10 -0.06 -0.55 8.29 8.02 1u2zA1 TYR 262 HA 0.08 0.12 0.85 -0.75 4.56 4.86 1u2zA1 TYR 262 HB2 0.02 -0.03 0.04 -0.04 3.06 3.05 1u2zA1 TYR 262 HB3 0.17 0.01 0.12 -0.04 2.98 3.24 1u2zA1 TYR 262 HD2 0.09 0.03 -0.04 -0.04 7.15 7.19 1u2zA1 TYR 262 HE2 0.09 0.02 -0.10 -0.04 6.85 6.82 1u2zA1 ASN 263 H -0.05 0.23 0.07 -0.55 8.53 8.23 1u2zA1 ASN 263 HA -0.25 0.24 0.87 -0.75 4.76 4.86 1u2zA1 ASN 263 HB2 -0.01 0.19 -0.06 -0.04 2.88 2.96 1u2zA1 ASN 263 HB3 0.02 0.04 0.14 -0.04 2.79 2.95 1u2zA1 ASN 263 HD21 0.48 0.01 -0.07 -0.04 7.03 7.41 1u2zA1 ASN 263 HD22 0.23 0.16 -0.01 -0.04 7.74 8.09 1u2zA1 PRO 264 HA -0.08 0.04 0.39 -0.51 4.44 4.27 1u2zA1 PRO 264 HB2 -0.03 0.13 0.09 -0.04 2.28 2.42 1u2zA1 PRO 264 HB3 0.23 -0.07 0.05 -0.04 2.02 2.19 1u2zA1 PRO 264 HG2 -0.06 0.14 0.07 -0.04 2.03 2.14 1u2zA1 PRO 264 HG3 -0.30 0.02 -0.01 -0.04 2.03 1.70 1u2zA1 PRO 264 HD2 -0.24 0.12 0.21 -0.04 3.68 3.73 1u2zA1 PRO 264 HD3 -0.59 0.42 0.01 -0.04 3.65 3.44 1u2zA1 MET 265 H -0.14 0.21 -0.16 -0.55 8.47 7.83 1u2zA1 MET 265 HA 0.07 0.05 0.32 -0.75 4.52 4.21 1u2zA1 MET 265 HB2 0.00 0.05 -0.06 -0.04 2.15 2.11 1u2zA1 MET 265 HB3 -0.39 0.03 -0.05 -0.04 2.03 1.57 1u2zA1 MET 265 HG2 -0.97 0.02 -0.11 -0.04 2.63 1.52 1u2zA1 MET 265 HG3 -0.18 -0.00 -0.08 -0.04 2.56 2.26 1u2zA1 MET 265 HE3 -0.15 -0.10 0.13 -0.04 2.10 1.94 1u2zA1 SER 266 H 0.01 0.16 -0.38 -0.55 8.46 7.71 1u2zA1 SER 266 HA -0.08 0.05 0.40 -0.75 4.49 4.10 1u2zA1 SER 266 HB2 0.14 -0.00 0.04 -0.04 3.95 4.09 1u2zA1 SER 266 HB3 0.05 0.18 0.13 -0.04 3.93 4.24 1u2zA1 GLU 267 H -0.01 0.39 -0.18 -0.55 8.60 8.26 1u2zA1 GLU 267 HA 0.07 0.06 0.40 -0.75 4.29 4.07 1u2zA1 GLU 267 HB2 0.23 0.02 0.06 -0.04 2.09 2.36 1u2zA1 GLU 267 HB3 0.10 0.15 0.14 -0.04 1.99 2.34 1u2zA1 GLU 267 HG2 0.12 -0.03 -0.31 -0.04 2.34 2.08 1u2zA1 GLU 267 HG3 0.17 -0.01 -0.02 -0.04 2.34 2.44 1u2zA1 ILE 268 H -0.22 0.44 -0.15 -0.55 8.25 7.77 1u2zA1 ILE 268 HA -0.28 0.00 0.34 -0.75 4.18 3.48 1u2zA1 ILE 268 HB -0.12 0.13 0.09 -0.04 1.89 1.95 1u2zA1 ILE 268 HG12 -0.96 -0.04 -0.04 -0.04 1.49 0.41 1u2zA1 ILE 268 HG13 -0.85 0.15 0.03 -0.04 1.21 0.50 1u2zA1 ILE 268 HG23 -0.33 -0.01 -0.17 -0.04 0.93 0.39 1u2zA1 ILE 268 HD13 -0.31 -0.02 -0.15 -0.04 0.88 0.35 1u2zA1 GLY 269 H -0.50 0.58 -0.20 -0.55 8.43 7.77 1u2zA1 GLY 269 HA2 -0.84 -0.02 0.32 -0.51 4.01 2.96 1u2zA1 GLY 269 HA3 -2.59 0.09 0.27 -0.51 4.01 1.27 1u2zA1 LYS 270 H -0.28 0.53 -0.29 -0.55 8.42 7.82 1u2zA1 LYS 270 HA -0.16 -0.06 0.35 -0.75 4.32 3.69 1u2zA1 LYS 270 HB2 0.04 0.14 0.16 -0.04 1.87 2.17 1u2zA1 LYS 270 HB3 0.07 -0.09 -0.05 -0.04 1.79 1.68 1u2zA1 LYS 270 HG2 0.04 0.00 -0.09 -0.04 1.46 1.37 1u2zA1 LYS 270 HG3 0.08 0.16 0.06 -0.04 1.46 1.72 1u2zA1 LYS 270 HD2 0.13 -0.03 -0.05 -0.04 1.69 1.69 1u2zA1 LYS 270 HD3 0.16 -0.11 -0.01 -0.04 1.68 1.68 1u2zA1 LYS 270 HE2 0.15 0.06 0.01 -0.04 2.99 3.17 1u2zA1 LYS 270 HE3 0.11 -0.06 -0.01 -0.04 2.99 2.99 1u2zA1 LEU 271 H -0.06 0.68 -0.04 -0.55 8.37 8.41 1u2zA1 LEU 271 HA 0.25 0.01 0.38 -0.75 4.35 4.24 1u2zA1 LEU 271 HB2 -0.04 0.05 0.13 -0.04 1.64 1.74 1u2zA1 LEU 271 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.62 1u2zA1 LEU 271 HG 0.11 0.16 -0.01 -0.04 1.64 1.85 1u2zA1 LEU 271 HD13 0.18 -0.02 -0.11 -0.04 0.93 0.94 1u2zA1 LEU 271 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 1u2zA1 ILE 272 H -0.22 0.75 -0.05 -0.55 8.25 8.17 1u2zA1 ILE 272 HA -0.35 0.03 0.38 -0.75 4.18 3.48 1u2zA1 ILE 272 HB -0.32 0.10 0.08 -0.04 1.89 1.71 1u2zA1 ILE 272 HG12 -1.37 -0.02 0.00 -0.04 1.49 0.07 1u2zA1 ILE 272 HG13 -0.47 0.10 0.03 -0.04 1.21 0.83 1u2zA1 ILE 272 HG23 -0.34 -0.01 -0.13 -0.04 0.93 0.41 1u2zA1 ILE 272 HD13 -0.49 -0.02 -0.07 -0.04 0.88 0.27 1u2zA1 GLU 273 H -0.10 0.52 -0.26 -0.55 8.60 8.22 1u2zA1 GLU 273 HA 0.15 0.02 0.45 -0.75 4.29 4.17 1u2zA1 GLU 273 HB2 -0.09 0.14 0.16 -0.04 2.09 2.26 1u2zA1 GLU 273 HB3 0.07 -0.07 0.01 -0.04 1.99 1.95 1u2zA1 GLU 273 HG2 0.30 -0.01 0.05 -0.04 2.34 2.65 1u2zA1 GLU 273 HG3 0.17 0.22 0.11 -0.04 2.34 2.80 1u2zA1 TYR 274 H -0.02 0.65 -0.15 -0.55 8.29 8.22 1u2zA1 TYR 274 HA -0.05 -0.02 0.42 -0.75 4.56 4.15 1u2zA1 TYR 274 HB2 0.15 0.16 0.17 -0.04 3.06 3.50 1u2zA1 TYR 274 HB3 0.28 -0.05 0.01 -0.04 2.98 3.17 1u2zA1 TYR 274 HD2 0.05 -0.01 -0.12 -0.04 7.15 7.03 1u2zA1 TYR 274 HE2 0.02 -0.04 -0.11 -0.04 6.85 6.68 1u2zA1 SER 275 H 0.16 0.45 -0.37 -0.55 8.46 8.15 1u2zA1 SER 275 HA 0.29 -0.04 0.44 -0.75 4.49 4.43 1u2zA1 SER 275 HB2 0.21 0.21 0.18 -0.04 3.95 4.51 1u2zA1 SER 275 HB3 0.22 -0.03 -0.03 -0.04 3.93 4.05 1u2zA1 CYS 276 H 0.15 0.38 -0.08 -0.55 8.50 8.40 1u2zA1 CYS 276 HA 0.14 -0.02 0.35 -0.75 4.58 4.30 1u2zA1 CYS 276 HB2 0.28 0.09 0.13 -0.04 2.97 3.43 1u2zA1 CYS 276 HB3 0.33 0.00 0.07 -0.04 2.97 3.33 1u2zA1 LEU 277 H -0.04 0.33 -0.35 -0.55 8.37 7.77 1u2zA1 LEU 277 HA -0.32 0.08 0.63 -0.75 4.35 3.99 1u2zA1 LEU 277 HB2 -0.45 0.18 0.07 -0.04 1.64 1.39 1u2zA1 LEU 277 HB3 -0.19 -0.02 -0.01 -0.04 1.64 1.38 1u2zA1 LEU 277 HG -1.96 -0.02 -0.03 -0.04 1.64 -0.42 1u2zA1 LEU 277 HD13 -0.70 -0.04 -0.14 -0.04 0.93 0.00 1u2zA1 LEU 277 HD23 -0.35 0.01 0.02 -0.04 0.89 0.52 1u2zA1 VAL 278 H 0.06 0.69 0.09 -0.55 8.24 8.52 1u2zA1 VAL 278 HA -0.11 0.24 1.15 -0.75 4.13 4.66 1u2zA1 VAL 278 HB -0.28 0.02 0.15 -0.04 2.12 1.96 1u2zA1 VAL 278 HG13 -0.69 -0.00 -0.10 -0.04 0.97 0.14 1u2zA1 VAL 278 HG23 -0.23 -0.04 -0.06 -0.04 0.95 0.58 1u2zA1 PHE 279 H 0.37 0.20 0.26 -0.55 8.34 8.61 1u2zA1 PHE 279 HA -0.01 0.16 0.59 -0.75 4.62 4.60 1u2zA1 PHE 279 HB2 0.04 -0.04 0.12 -0.04 3.15 3.23 1u2zA1 PHE 279 HB3 -0.01 -0.01 0.10 -0.04 3.06 3.09 1u2zA1 PHE 279 HD2 -0.03 0.07 -0.03 -0.04 7.28 7.24 1u2zA1 PHE 279 HE2 -0.00 0.03 -0.05 -0.04 7.38 7.31 1u2zA1 PHE 279 HZ 0.11 -0.01 -0.06 -0.04 7.32 7.32 1u2zA1 LEU 280 H 0.05 0.36 -0.16 -0.55 8.37 8.07 1u2zA1 LEU 280 HA -0.11 0.24 1.04 -0.75 4.35 4.77 1u2zA1 LEU 280 HB2 0.04 0.07 -0.06 -0.04 1.64 1.65 1u2zA1 LEU 280 HB3 0.02 -0.10 -0.17 -0.04 1.64 1.34 1u2zA1 LEU 280 HG 0.05 -0.09 -0.20 -0.04 1.64 1.36 1u2zA1 LEU 280 HD13 -0.05 0.03 -0.14 -0.04 0.93 0.73 1u2zA1 LEU 280 HD23 0.13 -0.01 -0.30 -0.04 0.89 0.67 1u2zA1 PRO 281 HA -0.60 0.13 0.49 -0.51 4.44 3.95 1u2zA1 PRO 281 HB2 0.09 0.09 -0.06 -0.04 2.28 2.36 1u2zA1 PRO 281 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1u2zA1 PRO 281 HG2 -0.06 -0.06 -0.16 -0.04 2.03 1.71 1u2zA1 PRO 281 HG3 -0.05 0.16 0.02 -0.04 2.03 2.12 1u2zA1 PRO 281 HD2 -0.07 -0.05 0.12 -0.04 3.68 3.63 1u2zA1 PRO 281 HD3 -0.16 0.26 0.27 -0.04 3.65 3.98 1u2zA1 SER 282 H -0.03 0.14 0.16 -0.55 8.46 8.19 1u2zA1 SER 282 HA 0.00 -0.05 0.62 -0.75 4.49 4.31 1u2zA1 SER 282 HB2 0.01 0.02 0.18 -0.04 3.95 4.12 1u2zA1 SER 282 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 1u2zA1 PRO 283 HA -0.07 0.01 0.41 -0.51 4.44 4.28 1u2zA1 PRO 283 HB2 -0.53 0.06 -0.13 -0.04 2.28 1.64 1u2zA1 PRO 283 HB3 -0.19 -0.00 0.02 -0.04 2.02 1.81 1u2zA1 PRO 283 HG2 -0.28 0.06 0.05 -0.04 2.03 1.82 1u2zA1 PRO 283 HG3 -0.13 0.02 -0.02 -0.04 2.03 1.86 1u2zA1 PRO 283 HD2 -0.12 0.23 0.54 -0.04 3.68 4.29 1u2zA1 PRO 283 HD3 -0.06 0.11 -1.18 -0.04 3.65 2.48 1u2zA1 TYR 284 H -0.08 0.35 0.02 -0.55 8.29 8.02 1u2zA1 TYR 284 HA -0.01 0.01 0.59 -0.75 4.56 4.40 1u2zA1 TYR 284 HB2 -0.03 0.10 0.00 -0.04 3.06 3.09 1u2zA1 TYR 284 HB3 -0.02 0.01 0.06 -0.04 2.98 2.99 1u2zA1 TYR 284 HD2 -0.04 0.10 -0.05 -0.04 7.15 7.13 1u2zA1 TYR 284 HE2 -0.03 0.06 0.02 -0.04 6.85 6.87 1u2zA1 ALA 285 H 0.10 0.49 -0.29 -0.55 8.40 8.15 1u2zA1 ALA 285 HA 0.11 0.04 0.24 -0.75 4.34 3.97 1u2zA1 ALA 285 HB3 0.04 0.07 -0.13 -0.04 1.41 1.36 1u2zA1 GLU 286 H 0.03 0.22 -0.56 -0.55 8.60 7.75 1u2zA1 GLU 286 HA 0.05 0.07 0.44 -0.75 4.29 4.10 1u2zA1 GLU 286 HB2 -0.01 0.10 0.20 -0.04 2.09 2.34 1u2zA1 GLU 286 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1u2zA1 GLU 286 HG2 -0.01 -0.07 0.13 -0.04 2.34 2.35 1u2zA1 GLU 286 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34 1u2zA1 GLN 287 H 0.01 0.38 0.08 -0.55 8.47 8.40 1u2zA1 GLN 287 HA 0.02 -0.01 0.36 -0.75 4.36 3.98 1u2zA1 GLN 287 HB2 0.05 0.06 0.18 -0.04 2.15 2.40 1u2zA1 GLN 287 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 1u2zA1 GLN 287 HG2 -0.03 -0.03 0.06 -0.04 2.40 2.35 1u2zA1 GLN 287 HG3 -0.04 0.14 0.17 -0.04 2.39 2.62 1u2zA1 GLN 287 HE21 -0.24 0.01 -0.06 -0.04 6.97 6.65 1u2zA1 GLN 287 HE22 -0.14 -0.02 -0.06 -0.04 7.69 7.43 1u2zA1 LEU 288 H 0.09 0.60 -0.14 -0.55 8.37 8.37 1u2zA1 LEU 288 HA 0.11 -0.04 0.32 -0.75 4.35 3.98 1u2zA1 LEU 288 HB2 0.13 0.21 0.05 -0.04 1.64 2.00 1u2zA1 LEU 288 HB3 0.16 0.05 -0.02 -0.04 1.64 1.79 1u2zA1 LEU 288 HG 0.21 0.03 -0.05 -0.04 1.64 1.79 1u2zA1 LEU 288 HD13 0.37 -0.03 -0.01 -0.04 0.93 1.23 1u2zA1 LEU 288 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 1u2zA1 LYS 289 H 0.11 0.52 -0.19 -0.55 8.42 8.31 1u2zA1 LYS 289 HA 0.13 -0.08 0.42 -0.75 4.32 4.03 1u2zA1 LYS 289 HB2 0.18 0.20 0.24 -0.04 1.87 2.45 1u2zA1 LYS 289 HB3 0.07 0.06 0.28 -0.04 1.79 2.15 1u2zA1 LYS 289 HG2 -0.05 -0.03 -0.18 -0.04 1.46 1.16 1u2zA1 LYS 289 HG3 -0.03 -0.07 0.04 -0.04 1.46 1.36 1u2zA1 LYS 289 HD2 0.21 0.07 -0.01 -0.04 1.69 1.91 1u2zA1 LYS 289 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.64 1u2zA1 LYS 289 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1u2zA1 LYS 289 HE3 -0.13 -0.03 -0.04 -0.04 2.99 2.75 1u2zA1 GLU 290 H 0.04 0.64 -0.03 -0.55 8.60 8.69 1u2zA1 GLU 290 HA -0.01 0.06 0.61 -0.75 4.29 4.20 1u2zA1 GLU 290 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1u2zA1 GLU 290 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 1u2zA1 GLU 290 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1u2zA1 GLU 290 HG3 0.01 0.25 0.07 -0.04 2.34 2.63 1u2zA1 THR 291 H 0.04 0.83 0.12 -0.55 8.28 8.72 1u2zA1 THR 291 HA 0.02 0.03 0.53 -0.75 4.39 4.22 1u2zA1 THR 291 HB 0.05 0.03 0.01 -0.04 4.32 4.36 1u2zA1 THR 291 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 1u2zA1 ILE 292 H 0.07 0.60 0.04 -0.55 8.25 8.41 1u2zA1 ILE 292 HA 0.05 0.21 1.15 -0.75 4.18 4.84 1u2zA1 ILE 292 HB 0.12 0.12 0.13 -0.04 1.89 2.22 1u2zA1 ILE 292 HG12 0.17 -0.01 -0.05 -0.04 1.49 1.56 1u2zA1 ILE 292 HG13 0.08 0.01 -0.06 -0.04 1.21 1.19 1u2zA1 ILE 292 HG23 0.05 -0.03 -0.21 -0.04 0.93 0.69 1u2zA1 ILE 292 HD13 0.08 -0.05 -0.26 -0.04 0.88 0.61 1u2zA1 LEU 293 H 0.07 0.40 0.09 -0.55 8.37 8.39 1u2zA1 LEU 293 HA 0.10 -0.06 0.35 -0.75 4.35 3.98 1u2zA1 LEU 293 HB2 0.02 0.42 0.24 -0.04 1.64 2.28 1u2zA1 LEU 293 HB3 0.05 -0.09 0.07 -0.04 1.64 1.63 1u2zA1 LEU 293 HG 0.13 0.10 0.04 -0.04 1.64 1.87 1u2zA1 LEU 293 HD13 0.27 -0.01 0.05 -0.04 0.93 1.21 1u2zA1 LEU 293 HD23 0.13 -0.03 -0.08 -0.04 0.89 0.87 1u2zA1 PRO 294 HA 0.00 0.06 0.47 -0.51 4.44 4.46 1u2zA1 PRO 294 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1u2zA1 PRO 294 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 1u2zA1 PRO 294 HG2 -0.01 0.19 0.12 -0.04 2.03 2.29 1u2zA1 PRO 294 HG3 -0.03 -0.01 0.08 -0.04 2.03 2.02 1u2zA1 PRO 294 HD2 0.02 0.13 -0.38 -0.04 3.68 3.41 1u2zA1 PRO 294 HD3 0.01 0.39 0.15 -0.04 3.65 4.15 1u2zA1 ASP 295 H 0.05 0.30 -0.19 -0.55 8.40 8.01 1u2zA1 ASP 295 HA 0.06 0.00 0.46 -0.75 4.63 4.40 1u2zA1 ASP 295 HB2 0.05 0.12 0.05 -0.04 2.71 2.89 1u2zA1 ASP 295 HB3 0.05 -0.07 0.05 -0.04 2.70 2.69 1u2zA1 LEU 296 H 0.10 0.60 -0.12 -0.55 8.37 8.40 1u2zA1 LEU 296 HA 0.18 0.00 0.42 -0.75 4.35 4.19 1u2zA1 LEU 296 HB2 0.04 0.07 -0.01 -0.04 1.64 1.71 1u2zA1 LEU 296 HB3 0.17 0.06 0.09 -0.04 1.64 1.93 1u2zA1 LEU 296 HG 0.34 -0.03 -0.18 -0.04 1.64 1.72 1u2zA1 LEU 296 HD13 -0.37 -0.01 -0.07 -0.04 0.93 0.44 1u2zA1 LEU 296 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.67 1u2zA1 ASN 297 H 0.19 0.65 -0.09 -0.55 8.53 8.74 1u2zA1 ASN 297 HA 0.22 -0.01 0.41 -0.75 4.76 4.63 1u2zA1 ASN 297 HB2 0.05 0.15 0.24 -0.04 2.88 3.28 1u2zA1 ASN 297 HB3 -0.02 -0.03 0.06 -0.04 2.79 2.76 1u2zA1 ASN 297 HD21 0.15 -0.21 0.12 -0.04 7.03 7.05 1u2zA1 ASN 297 HD22 0.07 0.22 0.06 -0.04 7.74 8.05 1u2zA1 ALA 298 H 0.10 0.54 -0.07 -0.55 8.40 8.43 1u2zA1 ALA 298 HA 0.04 0.03 0.41 -0.75 4.34 4.07 1u2zA1 ALA 298 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1u2zA1 SER 299 H 0.14 0.65 -0.09 -0.55 8.46 8.62 1u2zA1 SER 299 HA 0.02 -0.08 0.32 -0.75 4.49 3.99 1u2zA1 SER 299 HB2 0.39 0.16 0.05 -0.04 3.95 4.50 1u2zA1 SER 299 HB3 0.22 -0.04 -0.01 -0.04 3.93 4.06 1u2zA1 PHE 300 H 0.40 0.45 -0.50 -0.55 8.34 8.14 1u2zA1 PHE 300 HA -0.01 -0.06 0.35 -0.75 4.62 4.14 1u2zA1 PHE 300 HB2 0.46 0.05 0.08 -0.04 3.15 3.70 1u2zA1 PHE 300 HB3 0.14 0.20 0.19 -0.04 3.06 3.55 1u2zA1 PHE 300 HD2 -0.13 0.00 -0.13 -0.04 7.28 6.98 1u2zA1 PHE 300 HE2 -0.04 -0.08 -0.16 -0.04 7.38 7.07 1u2zA1 PHE 300 HZ 0.07 0.00 -0.09 -0.04 7.32 7.27 1u2zA1 ASP 301 H 0.20 0.66 0.10 -0.55 8.40 8.82 1u2zA1 ASP 301 HA -0.06 -0.02 0.34 -0.75 4.63 4.14 1u2zA1 ASP 301 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 1u2zA1 ASP 301 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 1u2zA1 ASN 302 H -0.11 0.53 -0.46 -0.55 8.53 7.95 1u2zA1 ASN 302 HA -0.13 0.14 0.68 -0.75 4.76 4.70 1u2zA1 ASN 302 HB2 -0.11 -0.00 -0.00 -0.04 2.88 2.73 1u2zA1 ASN 302 HB3 -0.10 -0.08 0.09 -0.04 2.79 2.66 1u2zA1 ASN 302 HD21 -0.03 -0.02 -0.06 -0.04 7.03 6.89 1u2zA1 ASN 302 HD22 -0.04 -0.07 -0.08 -0.04 7.74 7.52 1u2zA1 SER 303 H -0.53 0.75 -0.23 -0.55 8.46 7.91 1u2zA1 SER 303 HA -1.85 0.01 0.31 -0.75 4.49 2.21 1u2zA1 SER 303 HB2 -0.24 0.18 0.04 -0.04 3.95 3.89 1u2zA1 SER 303 HB3 -0.23 -0.16 0.20 -0.04 3.93 3.69 1u2zA1 ASP 304 H -0.50 0.73 -0.13 -0.55 8.40 7.94 1u2zA1 ASP 304 HA -0.18 0.08 0.63 -0.75 4.63 4.40 1u2zA1 ASP 304 HB2 -0.12 0.11 0.00 -0.04 2.71 2.67 1u2zA1 ASP 304 HB3 -0.09 0.00 0.24 -0.04 2.70 2.81 1u2zA1 THR 305 H -0.07 0.30 0.14 -0.55 8.28 8.10 1u2zA1 THR 305 HA 0.33 0.10 0.30 -0.75 4.39 4.36 1u2zA1 THR 305 HB 0.09 -0.07 0.18 -0.04 4.32 4.49 1u2zA1 THR 305 HG23 0.17 0.02 -0.15 -0.04 1.22 1.23 1u2zA1 LYS 306 H 0.06 0.15 0.03 -0.55 8.42 8.11 1u2zA1 LYS 306 HA 0.09 0.10 0.40 -0.75 4.32 4.15 1u2zA1 LYS 306 HB2 0.04 -0.01 0.09 -0.04 1.87 1.94 1u2zA1 LYS 306 HB3 0.04 0.05 -0.01 -0.04 1.79 1.84 1u2zA1 LYS 306 HG2 0.06 0.01 0.05 -0.04 1.46 1.54 1u2zA1 LYS 306 HG3 0.04 0.02 0.07 -0.04 1.46 1.54 1u2zA1 LYS 306 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 1u2zA1 LYS 306 HD3 0.03 0.00 0.02 -0.04 1.68 1.70 1u2zA1 LYS 306 HE2 0.03 0.02 0.02 -0.04 2.99 3.01 1u2zA1 LYS 306 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1u2zA1 GLY 307 H 0.06 0.09 -0.40 -0.55 8.43 7.63 1u2zA1 GLY 307 HA2 0.06 0.08 0.44 -0.51 4.01 4.07 1u2zA1 GLY 307 HA3 0.07 0.08 0.24 -0.51 4.01 3.88 1u2zA1 PHE 308 H 0.26 0.45 -0.17 -0.55 8.34 8.32 1u2zA1 PHE 308 HA 0.12 0.06 0.39 -0.75 4.62 4.44 1u2zA1 PHE 308 HB2 0.20 0.13 -0.03 -0.04 3.15 3.40 1u2zA1 PHE 308 HB3 0.24 0.07 0.09 -0.04 3.06 3.43 1u2zA1 PHE 308 HD2 0.24 0.06 -0.09 -0.04 7.28 7.46 1u2zA1 PHE 308 HE2 0.09 -0.00 -0.09 -0.04 7.38 7.34 1u2zA1 PHE 308 HZ -0.10 0.09 0.01 -0.04 7.32 7.27 1u2zA1 VAL 309 H 0.21 0.60 -0.10 -0.55 8.24 8.40 1u2zA1 VAL 309 HA -0.04 0.02 0.42 -0.75 4.13 3.78 1u2zA1 VAL 309 HB 0.09 0.05 0.08 -0.04 2.12 2.31 1u2zA1 VAL 309 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.94 1u2zA1 VAL 309 HG23 0.18 0.05 -0.05 -0.04 0.95 1.08 1u2zA1 ASN 310 H 0.05 0.45 -0.26 -0.55 8.53 8.23 1u2zA1 ASN 310 HA 0.02 -0.00 0.43 -0.75 4.76 4.45 1u2zA1 ASN 310 HB2 0.04 0.12 0.19 -0.04 2.88 3.18 1u2zA1 ASN 310 HB3 0.02 -0.04 0.01 -0.04 2.79 2.75 1u2zA1 ASN 310 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.92 1u2zA1 ASN 310 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.66 1u2zA1 ALA 311 H -0.02 0.50 -0.25 -0.55 8.40 8.08 1u2zA1 ALA 311 HA 0.01 0.05 0.44 -0.75 4.34 4.08 1u2zA1 ALA 311 HB3 -0.04 0.05 0.04 -0.04 1.41 1.42 1u2zA1 ILE 312 H -0.16 0.38 -0.28 -0.55 8.25 7.65 1u2zA1 ILE 312 HA -0.09 0.02 0.43 -0.75 4.18 3.79 1u2zA1 ILE 312 HB -0.11 0.13 0.22 -0.04 1.89 2.09 1u2zA1 ILE 312 HG12 -0.38 -0.05 -0.03 -0.04 1.49 0.99 1u2zA1 ILE 312 HG13 -0.64 0.21 0.04 -0.04 1.21 0.78 1u2zA1 ILE 312 HG23 -0.01 -0.04 -0.15 -0.04 0.93 0.69 1u2zA1 ILE 312 HD13 -0.29 -0.03 -0.13 -0.04 0.88 0.39 1u2zA1 ASN 313 H -0.01 0.69 0.06 -0.55 8.53 8.73 1u2zA1 ASN 313 HA 0.03 0.00 0.43 -0.75 4.76 4.47 1u2zA1 ASN 313 HB2 0.02 0.09 0.15 -0.04 2.88 3.10 1u2zA1 ASN 313 HB3 0.02 -0.04 0.05 -0.04 2.79 2.78 1u2zA1 ASN 313 HD21 0.03 -0.05 0.07 -0.04 7.03 7.03 1u2zA1 ASN 313 HD22 0.03 -0.01 0.08 -0.04 7.74 7.80 1u2zA1 LEU 314 H 0.03 0.51 -0.38 -0.55 8.37 7.99 1u2zA1 LEU 314 HA 0.02 0.00 0.48 -0.75 4.35 4.09 1u2zA1 LEU 314 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 1u2zA1 LEU 314 HB3 0.04 0.11 0.13 -0.04 1.64 1.89 1u2zA1 LEU 314 HG 0.04 -0.03 -0.17 -0.04 1.64 1.44 1u2zA1 LEU 314 HD13 0.02 -0.02 0.04 -0.04 0.93 0.92 1u2zA1 LEU 314 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1u2zA1 TYR 315 H 0.14 0.49 -0.19 -0.55 8.29 8.18 1u2zA1 TYR 315 HA 0.00 -0.03 0.44 -0.75 4.56 4.22 1u2zA1 TYR 315 HB2 -0.03 -0.02 0.14 -0.04 3.06 3.12 1u2zA1 TYR 315 HB3 -0.04 0.22 0.32 -0.04 2.98 3.43 1u2zA1 TYR 315 HD2 -0.00 -0.01 -0.01 -0.04 7.15 7.08 1u2zA1 TYR 315 HE2 0.02 0.04 -0.02 -0.04 6.85 6.85 1u2zA1 ASN 316 H 0.09 0.56 -0.06 -0.55 8.53 8.58 1u2zA1 ASN 316 HA -0.22 0.03 0.44 -0.75 4.76 4.26 1u2zA1 ASN 316 HB2 0.01 0.10 0.15 -0.04 2.88 3.11 1u2zA1 ASN 316 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.74 1u2zA1 ASN 316 HD21 0.08 0.39 0.12 -0.04 7.03 7.58 1u2zA1 ASN 316 HD22 0.05 -0.07 0.02 -0.04 7.74 7.69 1u2zA1 LYS 317 H -0.03 0.50 -0.13 -0.55 8.42 8.21 1u2zA1 LYS 317 HA -0.03 0.01 0.37 -0.75 4.32 3.91 1u2zA1 LYS 317 HB2 -0.01 0.10 0.16 -0.04 1.87 2.09 1u2zA1 LYS 317 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.68 1u2zA1 LYS 317 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 1u2zA1 LYS 317 HG3 0.00 0.28 0.13 -0.04 1.46 1.82 1u2zA1 LYS 317 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1u2zA1 LYS 317 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 1u2zA1 LYS 317 HE2 0.01 0.02 -0.12 -0.04 2.99 2.86 1u2zA1 LYS 317 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1u2zA1 MET 318 H -0.07 0.51 -0.22 -0.55 8.47 8.15 1u2zA1 MET 318 HA -0.02 0.01 0.43 -0.75 4.52 4.19 1u2zA1 MET 318 HB2 -0.08 0.11 0.13 -0.04 2.15 2.28 1u2zA1 MET 318 HB3 -0.00 -0.09 0.00 -0.04 2.03 1.90 1u2zA1 MET 318 HG2 0.00 -0.08 -0.00 -0.04 2.63 2.52 1u2zA1 MET 318 HG3 -0.00 0.42 0.10 -0.04 2.56 3.04 1u2zA1 MET 318 HE3 0.03 -0.02 -0.06 -0.04 2.10 2.02 1u2zA1 ILE 319 H -0.28 0.57 -0.09 -0.55 8.25 7.90 1u2zA1 ILE 319 HA -0.17 -0.03 0.39 -0.75 4.18 3.60 1u2zA1 ILE 319 HB -0.34 0.08 0.14 -0.04 1.89 1.74 1u2zA1 ILE 319 HG12 -1.00 0.27 0.11 -0.04 1.49 0.83 1u2zA1 ILE 319 HG13 -1.09 -0.05 -0.03 -0.04 1.21 0.00 1u2zA1 ILE 319 HG23 -0.14 0.00 -0.15 -0.04 0.93 0.60 1u2zA1 ILE 319 HD13 -0.15 -0.03 -0.02 -0.04 0.88 0.64 1u2zA1 ARG 320 H -0.11 0.50 -0.22 -0.55 8.46 8.08 1u2zA1 ARG 320 HA -0.06 0.06 0.41 -0.75 4.34 3.99 1u2zA1 ARG 320 HB2 -0.04 0.12 0.09 -0.04 1.90 2.02 1u2zA1 ARG 320 HB3 -0.03 -0.09 0.08 -0.04 1.80 1.72 1u2zA1 ARG 320 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.60 1u2zA1 ARG 320 HG3 -0.06 0.04 0.02 -0.04 1.67 1.63 1u2zA1 ARG 320 HD2 -0.03 0.04 -0.15 -0.04 3.22 3.03 1u2zA1 ARG 320 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1u2zA1 GLU 321 H -0.05 0.42 -0.57 -0.55 8.60 7.85 1u2zA1 GLU 321 HA -0.01 0.08 0.70 -0.75 4.29 4.30 1u2zA1 GLU 321 HB2 0.01 0.17 0.12 -0.04 2.09 2.35 1u2zA1 GLU 321 HB3 0.03 -0.12 0.13 -0.04 1.99 1.98 1u2zA1 GLU 321 HG2 -0.02 0.30 0.03 -0.04 2.34 2.61 1u2zA1 GLU 321 HG3 0.00 -0.11 0.01 -0.04 2.34 2.21 1u2zA1 ILE 322 H -0.10 0.46 -0.20 -0.55 8.25 7.87 1u2zA1 ILE 322 HA -0.16 0.07 0.68 -0.75 4.18 4.01 1u2zA1 ILE 322 HB -0.26 0.10 0.09 -0.04 1.89 1.78 1u2zA1 ILE 322 HG12 -0.17 -0.10 -0.02 -0.04 1.49 1.16 1u2zA1 ILE 322 HG13 -0.11 0.17 0.12 -0.04 1.21 1.35 1u2zA1 ILE 322 HG23 -1.06 -0.01 -0.03 -0.04 0.93 -0.21 1u2zA1 ILE 322 HD13 -0.17 -0.02 -0.01 -0.04 0.88 0.64 1u2zA1 PRO 323 HA -0.06 0.06 0.47 -0.51 4.44 4.40 1u2zA1 PRO 323 HB2 -0.04 -0.12 0.15 -0.04 2.28 2.23 1u2zA1 PRO 323 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 1u2zA1 PRO 323 HG2 0.06 0.01 0.13 -0.04 2.03 2.19 1u2zA1 PRO 323 HG3 0.02 0.11 0.13 -0.04 2.03 2.24 1u2zA1 PRO 323 HD2 -0.19 0.02 0.23 -0.04 3.68 3.70 1u2zA1 PRO 323 HD3 0.01 0.26 0.35 -0.04 3.65 4.23 1u2zA1 ARG 324 H -0.07 0.19 0.26 -0.55 8.46 8.29 1u2zA1 ARG 324 HA -0.11 0.18 0.41 -0.75 4.34 4.07 1u2zA1 ARG 324 HB2 -0.08 0.09 0.21 -0.04 1.90 2.08 1u2zA1 ARG 324 HB3 -0.07 -0.10 0.17 -0.04 1.80 1.77 1u2zA1 ARG 324 HG2 -0.11 -0.07 -0.15 -0.04 1.67 1.30 1u2zA1 ARG 324 HG3 -0.13 0.09 0.13 -0.04 1.67 1.71 1u2zA1 ARG 324 HD2 -0.11 -0.05 0.11 -0.04 3.22 3.13 1u2zA1 ARG 324 HD3 -0.11 -0.05 0.04 -0.04 3.22 3.06 1u2zA1 GLN 325 H -0.05 0.09 -0.14 -0.55 8.47 7.83 1u2zA1 GLN 325 HA -0.05 0.08 0.39 -0.75 4.36 4.03 1u2zA1 GLN 325 HB2 -0.03 -0.00 0.02 -0.04 2.15 2.10 1u2zA1 GLN 325 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1u2zA1 GLN 325 HG2 -0.04 -0.04 0.07 -0.04 2.40 2.35 1u2zA1 GLN 325 HG3 -0.02 0.02 0.04 -0.04 2.39 2.39 1u2zA1 GLN 325 HE21 -0.05 0.13 -0.01 -0.04 6.97 6.99 1u2zA1 GLN 325 HE22 -0.05 -0.04 0.01 -0.04 7.69 7.57 1u2zA1 ARG 326 H -0.07 0.48 -0.41 -0.55 8.46 7.91 1u2zA1 ARG 326 HA -0.01 0.04 0.54 -0.75 4.34 4.15 1u2zA1 ARG 326 HB2 -0.16 0.29 0.17 -0.04 1.90 2.16 1u2zA1 ARG 326 HB3 -0.06 -0.01 0.02 -0.04 1.80 1.71 1u2zA1 ARG 326 HG2 -0.00 -0.09 0.03 -0.04 1.67 1.57 1u2zA1 ARG 326 HG3 0.07 0.00 0.08 -0.04 1.67 1.78 1u2zA1 ARG 326 HD2 0.02 -0.01 0.03 -0.04 3.22 3.23 1u2zA1 ARG 326 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 1u2zA1 ILE 327 H -0.11 0.34 -0.01 -0.55 8.25 7.93 1u2zA1 ILE 327 HA -0.04 0.10 0.51 -0.75 4.18 3.99 1u2zA1 ILE 327 HB -0.08 0.12 0.23 -0.04 1.89 2.12 1u2zA1 ILE 327 HG12 -0.12 -0.01 0.07 -0.04 1.49 1.39 1u2zA1 ILE 327 HG13 -0.19 -0.07 0.04 -0.04 1.21 0.94 1u2zA1 ILE 327 HG23 0.02 0.06 -0.05 -0.04 0.93 0.92 1u2zA1 ILE 327 HD13 -0.12 0.01 0.05 -0.04 0.88 0.78 1u2zA1 ILE 328 H -0.05 0.43 -0.08 -0.55 8.25 8.00 1u2zA1 ILE 328 HA -0.06 0.05 0.38 -0.75 4.18 3.80 1u2zA1 ILE 328 HB -0.04 0.00 0.08 -0.04 1.89 1.89 1u2zA1 ILE 328 HG12 -0.05 -0.01 -0.02 -0.04 1.49 1.36 1u2zA1 ILE 328 HG13 -0.07 0.12 0.04 -0.04 1.21 1.26 1u2zA1 ILE 328 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1u2zA1 ILE 328 HD13 -0.08 -0.01 -0.19 -0.04 0.88 0.56 1u2zA1 ASP 329 H -0.02 0.54 -0.17 -0.55 8.40 8.20 1u2zA1 ASP 329 HA -0.02 -0.02 0.41 -0.75 4.63 4.24 1u2zA1 ASP 329 HB2 0.00 0.12 0.24 -0.04 2.71 3.02 1u2zA1 ASP 329 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 1u2zA1 HIS 330 H 0.05 0.41 -0.48 -0.55 8.41 7.85 1u2zA1 HIS 330 HA -0.07 -0.02 0.48 -0.75 4.63 4.27 1u2zA1 HIS 330 HB2 -0.04 -0.03 0.10 -0.04 3.26 3.24 1u2zA1 HIS 330 HB3 -0.09 0.28 0.17 -0.04 3.20 3.52 1u2zA1 HIS 330 HD2 -0.15 0.08 -0.33 -0.04 6.97 6.53 1u2zA1 HIS 330 HE1 -0.05 -0.08 -0.04 -0.04 7.75 7.53 1u2zA1 LEU 331 H -0.12 0.53 0.05 -0.55 8.37 8.28 1u2zA1 LEU 331 HA -0.59 0.03 0.36 -0.75 4.35 3.39 1u2zA1 LEU 331 HB2 -0.24 0.07 0.11 -0.04 1.64 1.54 1u2zA1 LEU 331 HB3 -0.78 -0.07 0.03 -0.04 1.64 0.77 1u2zA1 LEU 331 HG -0.14 0.23 0.06 -0.04 1.64 1.75 1u2zA1 LEU 331 HD13 -0.16 -0.03 -0.05 -0.04 0.93 0.65 1u2zA1 LEU 331 HD23 -0.58 -0.02 0.02 -0.04 0.89 0.27 1u2zA1 GLU 332 H -0.14 0.37 -0.52 -0.55 8.60 7.76 1u2zA1 GLU 332 HA -0.07 -0.03 0.37 -0.75 4.29 3.81 1u2zA1 GLU 332 HB2 -0.05 0.01 0.10 -0.04 2.09 2.11 1u2zA1 GLU 332 HB3 -0.06 0.24 0.06 -0.04 1.99 2.18 1u2zA1 GLU 332 HG2 -0.03 0.00 0.03 -0.04 2.34 2.30 1u2zA1 GLU 332 HG3 -0.02 -0.07 0.10 -0.04 2.34 2.30 1u2zA1 THR 333 H -0.23 0.70 -0.31 -0.55 8.28 7.89 1u2zA1 THR 333 HA -0.09 0.10 0.79 -0.75 4.39 4.43 1u2zA1 THR 333 HB -0.09 -0.12 0.12 -0.04 4.32 4.18 1u2zA1 THR 333 HG23 -0.06 0.02 0.03 -0.04 1.22 1.18 1u2zA1 ILE 334 H -0.28 0.35 -0.08 -0.55 8.25 7.70 1u2zA1 ILE 334 HA -0.18 -0.07 0.48 -0.75 4.18 3.65 1u2zA1 ILE 334 HB -0.16 0.11 0.19 -0.04 1.89 1.99 1u2zA1 ILE 334 HG12 -0.35 -0.01 0.09 -0.04 1.49 1.17 1u2zA1 ILE 334 HG13 -0.55 0.08 0.08 -0.04 1.21 0.78 1u2zA1 ILE 334 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1u2zA1 ILE 334 HD13 -0.57 0.04 0.02 -0.04 0.88 0.33 1u2zA1 ASP 335 H -0.10 0.01 0.34 -0.55 8.40 8.10 1u2zA1 ASP 335 HA -0.07 0.22 0.95 -0.75 4.63 4.97 1u2zA1 ASP 335 HB2 -0.05 -0.03 0.18 -0.04 2.71 2.78 1u2zA1 ASP 335 HB3 -0.06 0.12 0.01 -0.04 2.70 2.72 1u2zA1 LYS 336 H -0.09 0.12 0.28 -0.55 8.42 8.17 1u2zA1 LYS 336 HA -0.07 0.23 0.97 -0.75 4.32 4.69 1u2zA1 LYS 336 HB2 -0.06 -0.02 -0.12 -0.04 1.87 1.63 1u2zA1 LYS 336 HB3 -0.05 0.04 -0.07 -0.04 1.79 1.67 1u2zA1 LYS 336 HG2 -0.04 0.08 -0.24 -0.04 1.46 1.22 1u2zA1 LYS 336 HG3 -0.06 -0.16 -0.07 -0.04 1.46 1.13 1u2zA1 LYS 336 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 1u2zA1 LYS 336 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.55 1u2zA1 LYS 336 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1u2zA1 LYS 336 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.91 1u2zA1 ILE 337 H -0.08 0.77 0.31 -0.55 8.25 8.70 1u2zA1 ILE 337 HA -0.14 0.23 0.79 -0.75 4.18 4.30 1u2zA1 ILE 337 HB -0.22 -0.01 0.07 -0.04 1.89 1.69 1u2zA1 ILE 337 HG12 -0.10 0.07 -0.07 -0.04 1.49 1.34 1u2zA1 ILE 337 HG13 -0.07 -0.05 -0.30 -0.04 1.21 0.75 1u2zA1 ILE 337 HG23 -0.16 0.01 -0.28 -0.04 0.93 0.45 1u2zA1 ILE 337 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 1u2zA1 PRO 338 HA -0.06 0.18 0.49 -0.51 4.44 4.54 1u2zA1 PRO 338 HB2 0.07 -0.17 0.04 -0.04 2.28 2.18 1u2zA1 PRO 338 HB3 -0.02 0.08 0.03 -0.04 2.02 2.07 1u2zA1 PRO 338 HG2 -0.02 0.04 0.00 -0.04 2.03 2.01 1u2zA1 PRO 338 HG3 -0.10 0.14 0.00 -0.04 2.03 2.03 1u2zA1 PRO 338 HD2 -0.17 0.06 0.17 -0.04 3.68 3.71 1u2zA1 PRO 338 HD3 -0.14 0.27 0.18 -0.04 3.65 3.91 1u2zA1 ARG 339 H -0.07 0.84 0.40 -0.55 8.46 9.08 1u2zA1 ARG 339 HA -0.14 0.08 0.39 -0.75 4.34 3.91 1u2zA1 ARG 339 HB2 -0.08 0.04 -0.01 -0.04 1.90 1.80 1u2zA1 ARG 339 HB3 -0.09 0.09 0.15 -0.04 1.80 1.90 1u2zA1 ARG 339 HG2 -0.44 -0.06 -0.42 -0.04 1.67 0.71 1u2zA1 ARG 339 HG3 -0.21 -0.00 -0.01 -0.04 1.67 1.41 1u2zA1 ARG 339 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1u2zA1 ARG 339 HD3 0.09 -0.06 -0.06 -0.04 3.22 3.16 1u2zA1 SER 340 H -0.08 0.12 -0.29 -0.55 8.46 7.66 1u2zA1 SER 340 HA -0.26 0.06 0.42 -0.75 4.49 3.97 1u2zA1 SER 340 HB2 0.11 0.03 0.06 -0.04 3.95 4.11 1u2zA1 SER 340 HB3 -0.01 0.02 0.06 -0.04 3.93 3.97 1u2zA1 PHE 341 H -0.01 0.57 -0.41 -0.55 8.34 7.94 1u2zA1 PHE 341 HA -0.70 0.04 0.31 -0.75 4.62 3.52 1u2zA1 PHE 341 HB2 -0.43 0.01 0.08 -0.04 3.15 2.77 1u2zA1 PHE 341 HB3 -0.26 0.07 0.07 -0.04 3.06 2.90 1u2zA1 PHE 341 HD2 -0.80 -0.01 -0.08 -0.04 7.28 6.35 1u2zA1 PHE 341 HE2 -0.23 0.03 -0.09 -0.04 7.38 7.04 1u2zA1 PHE 341 HZ -0.14 0.04 -0.08 -0.04 7.32 7.09 1u2zA1 ILE 342 H -0.07 0.29 -0.10 -0.55 8.25 7.82 1u2zA1 ILE 342 HA -0.26 0.06 0.31 -0.75 4.18 3.54 1u2zA1 ILE 342 HB -0.01 0.07 0.04 -0.04 1.89 1.94 1u2zA1 ILE 342 HG12 -0.05 0.02 -0.07 -0.04 1.49 1.34 1u2zA1 ILE 342 HG13 0.03 -0.02 -0.02 -0.04 1.21 1.16 1u2zA1 ILE 342 HG23 0.08 -0.00 -0.18 -0.04 0.93 0.79 1u2zA1 ILE 342 HD13 0.01 0.02 -0.18 -0.04 0.88 0.69 1u2zA1 HIS 343 H -0.06 0.24 -0.38 -0.55 8.41 7.66 1u2zA1 HIS 343 HA -0.02 -0.01 0.34 -0.75 4.63 4.18 1u2zA1 HIS 343 HB2 0.01 0.11 0.12 -0.04 3.26 3.46 1u2zA1 HIS 343 HB3 -0.01 -0.02 -0.01 -0.04 3.20 3.12 1u2zA1 HIS 343 HD2 -0.03 -0.08 -0.11 -0.04 6.97 6.71 1u2zA1 HIS 343 HE1 -0.04 -0.03 -0.15 -0.04 7.75 7.49 1u2zA1 ASP 344 H 0.05 0.77 -0.04 -0.55 8.40 8.64 1u2zA1 ASP 344 HA 0.14 0.00 0.42 -0.75 4.63 4.44 1u2zA1 ASP 344 HB2 0.15 0.11 0.11 -0.04 2.71 3.03 1u2zA1 ASP 344 HB3 0.24 -0.06 -0.00 -0.04 2.70 2.83 1u2zA1 PHE 345 H -0.17 0.75 -0.14 -0.55 8.34 8.22 1u2zA1 PHE 345 HA -0.24 0.01 0.39 -0.75 4.62 4.02 1u2zA1 PHE 345 HB2 -1.05 0.04 -0.00 -0.04 3.15 2.10 1u2zA1 PHE 345 HB3 -0.43 0.07 0.10 -0.04 3.06 2.76 1u2zA1 PHE 345 HD2 -0.31 -0.00 -0.12 -0.04 7.28 6.81 1u2zA1 PHE 345 HE2 -0.04 0.04 -0.14 -0.04 7.38 7.20 1u2zA1 PHE 345 HZ 0.08 -0.05 -0.63 -0.04 7.32 6.67 1u2zA1 LEU 346 H 0.05 0.74 -0.11 -0.55 8.37 8.50 1u2zA1 LEU 346 HA -0.08 -0.00 0.42 -0.75 4.35 3.93 1u2zA1 LEU 346 HB2 0.06 0.16 0.13 -0.04 1.64 1.95 1u2zA1 LEU 346 HB3 0.05 -0.12 -0.02 -0.04 1.64 1.51 1u2zA1 LEU 346 HG 0.15 0.13 -0.00 -0.04 1.64 1.87 1u2zA1 LEU 346 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.82 1u2zA1 LEU 346 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.85 1u2zA1 HIS 347 H 0.10 0.52 -0.23 -0.55 8.41 8.26 1u2zA1 HIS 347 HA -0.02 -0.04 0.40 -0.75 4.63 4.22 1u2zA1 HIS 347 HB2 -0.01 0.07 0.09 -0.04 3.26 3.37 1u2zA1 HIS 347 HB3 0.03 0.13 0.13 -0.04 3.20 3.44 1u2zA1 HIS 347 HD2 0.11 0.01 -0.13 -0.04 6.97 6.92 1u2zA1 HIS 347 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.60 1u2zA1 ILE 348 H -0.02 0.55 -0.27 -0.55 8.25 7.96 1u2zA1 ILE 348 HA -0.04 -0.01 0.38 -0.75 4.18 3.76 1u2zA1 ILE 348 HB -0.20 0.23 0.16 -0.04 1.89 2.04 1u2zA1 ILE 348 HG12 0.13 -0.09 0.01 -0.04 1.49 1.50 1u2zA1 ILE 348 HG13 0.09 0.19 0.08 -0.04 1.21 1.52 1u2zA1 ILE 348 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.68 1u2zA1 ILE 348 HD13 0.08 -0.02 -0.04 -0.04 0.88 0.86 1u2zA1 VAL 349 H -0.22 0.43 -0.18 -0.55 8.24 7.73 1u2zA1 VAL 349 HA -0.13 0.02 0.32 -0.75 4.13 3.59 1u2zA1 VAL 349 HB -0.10 0.13 0.13 -0.04 2.12 2.24 1u2zA1 VAL 349 HG13 -0.04 -0.04 -0.13 -0.04 0.97 0.72 1u2zA1 VAL 349 HG23 -0.34 0.04 -0.03 -0.04 0.95 0.58 1u2zA1 TYR 350 H 0.03 0.64 -0.21 -0.55 8.29 8.20 1u2zA1 TYR 350 HA -0.07 -0.09 0.43 -0.75 4.56 4.08 1u2zA1 TYR 350 HB2 -0.05 0.10 0.11 -0.04 3.06 3.18 1u2zA1 TYR 350 HB3 -0.19 0.19 0.17 -0.04 2.98 3.11 1u2zA1 TYR 350 HD2 -0.06 0.05 -0.16 -0.04 7.15 6.95 1u2zA1 TYR 350 HE2 0.07 -0.02 -0.07 -0.04 6.85 6.79 1u2zA1 THR 351 H -0.19 0.78 -0.06 -0.55 8.28 8.26 1u2zA1 THR 351 HA -0.15 -0.07 0.42 -0.75 4.39 3.83 1u2zA1 THR 351 HB -0.83 -0.06 0.04 -0.04 4.32 3.42 1u2zA1 THR 351 HG23 -0.44 0.10 0.02 -0.04 1.22 0.86 1u2zA1 ARG 352 H -0.16 0.39 -0.41 -0.55 8.46 7.72 1u2zA1 ARG 352 HA -0.17 0.09 0.54 -0.75 4.34 4.05 1u2zA1 ARG 352 HB2 -0.11 0.13 0.13 -0.04 1.90 2.01 1u2zA1 ARG 352 HB3 -0.09 -0.08 -0.11 -0.04 1.80 1.48 1u2zA1 ARG 352 HG2 -0.07 0.09 -0.02 -0.04 1.67 1.63 1u2zA1 ARG 352 HG3 -0.10 -0.04 -0.12 -0.04 1.67 1.36 1u2zA1 ARG 352 HD2 -0.19 -0.08 -0.17 -0.04 3.22 2.74 1u2zA1 ARG 352 HD3 -0.11 0.33 0.01 -0.04 3.22 3.41 1u2zA1 SER 353 H -0.15 0.33 0.01 -0.55 8.46 8.11 1u2zA1 SER 353 HA -0.10 0.23 1.02 -0.75 4.49 4.89 1u2zA1 SER 353 HB2 -0.09 -0.11 -0.19 -0.04 3.95 3.52 1u2zA1 SER 353 HB3 -0.08 0.02 -0.13 -0.04 3.93 3.70 1u2zA1 ILE 354 H -0.32 0.42 0.18 -0.55 8.25 7.98 1u2zA1 ILE 354 HA -0.24 0.14 0.81 -0.75 4.18 4.14 1u2zA1 ILE 354 HB -1.45 0.09 0.15 -0.04 1.89 0.65 1u2zA1 ILE 354 HG12 -0.35 0.01 0.02 -0.04 1.49 1.12 1u2zA1 ILE 354 HG13 -0.41 -0.05 -0.02 -0.04 1.21 0.69 1u2zA1 ILE 354 HG23 -0.36 -0.03 -0.14 -0.04 0.93 0.36 1u2zA1 ILE 354 HD13 -0.16 0.03 -0.15 -0.04 0.88 0.56 1u2zA1 HIS 355 H -0.26 0.48 0.12 -0.55 8.41 8.21 1u2zA1 HIS 355 HA -0.08 -0.06 0.34 -0.75 4.63 4.07 1u2zA1 HIS 355 HB2 -0.06 -0.03 0.12 -0.04 3.26 3.26 1u2zA1 HIS 355 HB3 -0.15 0.31 0.15 -0.04 3.20 3.47 1u2zA1 HIS 355 HD2 0.01 0.07 -0.01 -0.04 6.97 6.99 1u2zA1 HIS 355 HE1 0.10 -0.02 -0.00 -0.04 7.75 7.79 1u2zA1 PRO 356 HA -0.17 0.03 0.39 -0.51 4.44 4.18 1u2zA1 PRO 356 HB2 -0.09 0.05 -0.10 -0.04 2.28 2.09 1u2zA1 PRO 356 HB3 -0.08 -0.03 0.05 -0.04 2.02 1.92 1u2zA1 PRO 356 HG2 -0.10 0.22 -0.07 -0.04 2.03 2.04 1u2zA1 PRO 356 HG3 -0.10 -0.01 0.04 -0.04 2.03 1.92 1u2zA1 PRO 356 HD2 -0.12 -0.00 -0.72 -0.04 3.68 2.79 1u2zA1 PRO 356 HD3 -0.06 0.40 -0.03 -0.04 3.65 3.92 1u2zA1 GLN 357 H -0.12 0.42 -0.45 -0.55 8.47 7.78 1u2zA1 GLN 357 HA -0.08 0.18 0.97 -0.75 4.36 4.68 1u2zA1 GLN 357 HB2 -0.09 0.11 0.06 -0.04 2.15 2.18 1u2zA1 GLN 357 HB3 -0.07 -0.14 0.18 -0.04 2.02 1.95 1u2zA1 GLN 357 HG2 -0.05 0.03 -0.10 -0.04 2.40 2.23 1u2zA1 GLN 357 HG3 -0.07 0.02 -0.24 -0.04 2.39 2.05 1u2zA1 GLN 357 HE21 -0.05 -0.04 -0.01 -0.04 6.97 6.83 1u2zA1 GLN 357 HE22 -0.06 0.09 -0.03 -0.04 7.69 7.64 1u2zA1 ALA 358 H -0.10 0.58 -0.12 -0.55 8.40 8.21 1u2zA1 ALA 358 HA -0.09 0.00 0.30 -0.75 4.34 3.80 1u2zA1 ALA 358 HB3 0.04 0.01 0.04 -0.04 1.41 1.45 1u2zA1 ASN 359 H -0.07 0.20 -0.36 -0.55 8.53 7.76 1u2zA1 ASN 359 HA -0.06 0.08 0.39 -0.75 4.76 4.42 1u2zA1 ASN 359 HB2 -0.03 0.01 0.05 -0.04 2.88 2.86 1u2zA1 ASN 359 HB3 -0.03 0.04 0.06 -0.04 2.79 2.82 1u2zA1 ASN 359 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1u2zA1 ASN 359 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.67 1u2zA1 LYS 360 H -0.13 0.60 -0.30 -0.55 8.42 8.04 1u2zA1 LYS 360 HA -0.55 0.06 0.43 -0.75 4.32 3.52 1u2zA1 LYS 360 HB2 -0.10 0.18 0.06 -0.04 1.87 1.98 1u2zA1 LYS 360 HB3 -0.01 -0.13 0.10 -0.04 1.79 1.72 1u2zA1 LYS 360 HG2 0.07 -0.03 0.01 -0.04 1.46 1.48 1u2zA1 LYS 360 HG3 -0.04 0.03 0.06 -0.04 1.46 1.47 1u2zA1 LYS 360 HD2 -0.03 0.05 0.05 -0.04 1.69 1.71 1u2zA1 LYS 360 HD3 0.03 -0.07 0.04 -0.04 1.68 1.63 1u2zA1 LYS 360 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 1u2zA1 LYS 360 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 1u2zA1 LEU 361 H -0.19 0.52 -0.43 -0.55 8.37 7.72 1u2zA1 LEU 361 HA -0.18 -0.02 0.63 -0.75 4.35 4.02 1u2zA1 LEU 361 HB2 -0.18 0.28 0.06 -0.04 1.64 1.76 1u2zA1 LEU 361 HB3 -0.46 -0.10 0.09 -0.04 1.64 1.13 1u2zA1 LEU 361 HG -0.23 0.07 -0.09 -0.04 1.64 1.35 1u2zA1 LEU 361 HD13 -0.51 -0.00 -0.04 -0.04 0.93 0.34 1u2zA1 LEU 361 HD23 -0.36 -0.03 -0.13 -0.04 0.89 0.32 1u2zA1 LYS 362 H -0.23 0.38 -0.41 -0.55 8.42 7.60 1u2zA1 LYS 362 HA 0.01 0.20 0.99 -0.75 4.32 4.77 1u2zA1 LYS 362 HB2 -0.03 0.06 0.13 -0.04 1.87 1.99 1u2zA1 LYS 362 HB3 0.03 -0.03 0.16 -0.04 1.79 1.91 1u2zA1 LYS 362 HG2 0.10 0.04 -0.15 -0.04 1.46 1.41 1u2zA1 LYS 362 HG3 0.02 0.01 -0.20 -0.04 1.46 1.26 1u2zA1 LYS 362 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1u2zA1 LYS 362 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.70 1u2zA1 LYS 362 HE2 0.17 0.01 -0.06 -0.04 2.99 3.06 1u2zA1 LYS 362 HE3 0.13 -0.00 -0.09 -0.04 2.99 2.99 1u2zA1 HIS 363 H -0.06 0.11 -0.29 -0.55 8.41 7.63 1u2zA1 HIS 363 HA 0.06 0.09 0.57 -0.75 4.63 4.60 1u2zA1 HIS 363 HB2 0.04 -0.03 0.04 -0.04 3.26 3.27 1u2zA1 HIS 363 HB3 0.07 -0.01 0.05 -0.04 3.20 3.27 1u2zA1 HIS 363 HD2 -0.00 -0.07 0.10 -0.04 6.97 6.96 1u2zA1 HIS 363 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.66 1u2zA1 TYR 364 H 0.28 0.09 0.13 -0.55 8.29 8.23 1u2zA1 TYR 364 HA 0.07 0.03 0.31 -0.75 4.56 4.21 1u2zA1 TYR 364 HB2 0.04 0.04 0.12 -0.04 3.06 3.22 1u2zA1 TYR 364 HB3 0.04 -0.04 0.11 -0.04 2.98 3.05 1u2zA1 TYR 364 HD2 0.03 -0.02 -0.15 -0.04 7.15 6.97 1u2zA1 TYR 364 HE2 -0.00 -0.03 -0.10 -0.04 6.85 6.67 1u2zA1 LYS 365 H -0.43 0.15 0.10 -0.55 8.42 7.68 1u2zA1 LYS 365 HA -0.01 0.11 0.92 -0.75 4.32 4.58 1u2zA1 LYS 365 HB2 -0.11 -0.02 0.07 -0.04 1.87 1.78 1u2zA1 LYS 365 HB3 0.03 0.01 -0.11 -0.04 1.79 1.67 1u2zA1 LYS 365 HG2 0.02 0.17 -0.09 -0.04 1.46 1.52 1u2zA1 LYS 365 HG3 0.06 -0.09 -0.08 -0.04 1.46 1.32 1u2zA1 LYS 365 HD2 0.16 -0.15 -0.10 -0.04 1.69 1.55 1u2zA1 LYS 365 HD3 0.09 0.13 -0.21 -0.04 1.68 1.65 1u2zA1 LYS 365 HE2 0.14 0.12 0.12 -0.04 2.99 3.33 1u2zA1 LYS 365 HE3 0.11 -0.17 0.02 -0.04 2.99 2.92 1u2zA1 ALA 366 H 0.10 0.19 0.11 -0.55 8.40 8.25 1u2zA1 ALA 366 HA -0.09 0.11 0.41 -0.75 4.34 4.02 1u2zA1 ALA 366 HB3 0.17 0.00 0.08 -0.04 1.41 1.62 1u2zA1 PHE 367 H 0.32 0.09 -0.09 -0.55 8.34 8.11 1u2zA1 PHE 367 HA -0.01 0.26 0.95 -0.75 4.62 5.07 1u2zA1 PHE 367 HB2 0.12 -0.04 0.08 -0.04 3.15 3.27 1u2zA1 PHE 367 HB3 -0.07 -0.10 0.08 -0.04 3.06 2.93 1u2zA1 PHE 367 HD2 0.07 -0.06 -0.01 -0.04 7.28 7.23 1u2zA1 PHE 367 HE2 0.04 0.02 -0.02 -0.04 7.38 7.39 1u2zA1 PHE 367 HZ 0.04 0.04 -0.02 -0.04 7.32 7.34 1u2zA1 SER 368 H 0.03 0.23 0.14 -0.55 8.46 8.32 1u2zA1 SER 368 HA -0.01 0.11 0.37 -0.75 4.49 4.22 1u2zA1 SER 368 HB2 -0.03 0.06 0.13 -0.04 3.95 4.07 1u2zA1 SER 368 HB3 -0.03 0.02 0.14 -0.04 3.93 4.02 1u2zA1 ASN 369 H -0.08 -0.05 -0.42 -0.55 8.53 7.44 1u2zA1 ASN 369 HA -0.16 0.10 0.27 -0.75 4.76 4.21 1u2zA1 ASN 369 HB2 -0.83 -0.02 0.02 -0.04 2.88 2.00 1u2zA1 ASN 369 HB3 -1.00 0.02 -0.01 -0.04 2.79 1.76 1u2zA1 ASN 369 HD21 -0.20 -0.11 0.07 -0.04 7.03 6.75 1u2zA1 ASN 369 HD22 -0.38 0.07 0.02 -0.04 7.74 7.42 1u2zA1 TYR 370 H -0.13 0.35 -0.33 -0.55 8.29 7.62 1u2zA1 TYR 370 HA 0.08 0.18 0.83 -0.75 4.56 4.89 1u2zA1 TYR 370 HB2 0.06 0.05 0.07 -0.04 3.06 3.20 1u2zA1 TYR 370 HB3 0.05 -0.05 0.16 -0.04 2.98 3.10 1u2zA1 TYR 370 HD2 0.03 -0.00 -0.01 -0.04 7.15 7.12 1u2zA1 TYR 370 HE2 -0.25 -0.01 -0.04 -0.04 6.85 6.51 1u2zA1 VAL 371 H 0.07 0.40 -0.31 -0.55 8.24 7.85 1u2zA1 VAL 371 HA 0.12 0.06 0.55 -0.75 4.13 4.10 1u2zA1 VAL 371 HB 0.02 0.07 0.12 -0.04 2.12 2.30 1u2zA1 VAL 371 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 1u2zA1 VAL 371 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 1u2zA1 TYR 372 H 0.24 0.20 0.23 -0.55 8.29 8.40 1u2zA1 TYR 372 HA 0.12 0.01 0.51 -0.75 4.56 4.43 1u2zA1 TYR 372 HB2 0.08 0.05 0.18 -0.04 3.06 3.33 1u2zA1 TYR 372 HB3 0.08 0.07 0.15 -0.04 2.98 3.23 1u2zA1 TYR 372 HD2 0.10 0.01 -0.06 -0.04 7.15 7.17 1u2zA1 TYR 372 HE2 0.12 -0.10 -0.03 -0.04 6.85 6.80 1u2zA1 GLY 373 H -0.24 0.25 0.25 -0.55 8.43 8.15 1u2zA1 GLY 373 HA2 0.06 0.16 0.75 -0.51 4.01 4.47 1u2zA1 GLY 373 HA3 0.07 0.02 0.26 -0.51 4.01 3.85 1u2zA1 GLU 374 H 0.08 0.13 0.15 -0.55 8.60 8.41 1u2zA1 GLU 374 HA -0.06 0.21 1.12 -0.75 4.29 4.80 1u2zA1 GLU 374 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.05 1u2zA1 GLU 374 HB3 -0.04 0.12 -0.20 -0.04 1.99 1.83 1u2zA1 GLU 374 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.31 1u2zA1 GLU 374 HG3 -0.33 -0.03 -0.24 -0.04 2.34 1.69 1u2zA1 LEU 375 H 0.04 0.15 0.15 -0.55 8.37 8.17 1u2zA1 LEU 375 HA -0.10 0.15 0.80 -0.75 4.35 4.45 1u2zA1 LEU 375 HB2 0.06 -0.05 0.07 -0.04 1.64 1.69 1u2zA1 LEU 375 HB3 0.23 0.09 0.02 -0.04 1.64 1.93 1u2zA1 LEU 375 HG 0.15 -0.04 -0.01 -0.04 1.64 1.69 1u2zA1 LEU 375 HD13 0.21 0.01 -0.11 -0.04 0.93 1.00 1u2zA1 LEU 375 HD23 0.20 -0.01 -0.17 -0.04 0.89 0.87 1u2zA1 LEU 376 H -0.12 0.75 0.28 -0.55 8.37 8.73 1u2zA1 LEU 376 HA -0.13 0.15 0.55 -0.75 4.35 4.17 1u2zA1 LEU 376 HB2 -0.17 0.18 -0.04 -0.04 1.64 1.57 1u2zA1 LEU 376 HB3 -0.15 -0.05 -0.01 -0.04 1.64 1.39 1u2zA1 LEU 376 HG -0.14 0.06 -0.09 -0.04 1.64 1.43 1u2zA1 LEU 376 HD13 -0.14 -0.01 -0.31 -0.04 0.93 0.42 1u2zA1 LEU 376 HD23 -0.21 0.03 -0.50 -0.04 0.89 0.18 1u2zA1 PRO 377 HA -0.31 0.04 0.34 -0.51 4.44 4.00 1u2zA1 PRO 377 HB2 -0.57 0.03 0.08 -0.04 2.28 1.78 1u2zA1 PRO 377 HB3 -0.71 0.04 0.05 -0.04 2.02 1.35 1u2zA1 PRO 377 HG2 -0.19 0.14 0.06 -0.04 2.03 1.99 1u2zA1 PRO 377 HG3 -0.18 0.03 0.06 -0.04 2.03 1.89 1u2zA1 PRO 377 HD2 -0.19 0.18 0.14 -0.04 3.68 3.78 1u2zA1 PRO 377 HD3 -0.16 0.13 0.19 -0.04 3.65 3.76 1u2zA1 ASN 378 H -0.22 0.20 -0.13 -0.55 8.53 7.83 1u2zA1 ASN 378 HA 0.01 0.09 0.43 -0.75 4.76 4.53 1u2zA1 ASN 378 HB2 -0.05 0.07 0.07 -0.04 2.88 2.92 1u2zA1 ASN 378 HB3 -0.00 0.04 -0.08 -0.04 2.79 2.71 1u2zA1 ASN 378 HD21 0.14 0.01 -0.02 -0.04 7.03 7.12 1u2zA1 ASN 378 HD22 0.02 0.06 0.00 -0.04 7.74 7.78 1u2zA1 PHE 379 H -0.03 0.21 -0.20 -0.55 8.34 7.77 1u2zA1 PHE 379 HA -0.22 0.05 0.46 -0.75 4.62 4.16 1u2zA1 PHE 379 HB2 -0.25 -0.02 0.18 -0.04 3.15 3.03 1u2zA1 PHE 379 HB3 -0.26 0.15 0.20 -0.04 3.06 3.11 1u2zA1 PHE 379 HD2 -0.30 -0.02 -0.00 -0.04 7.28 6.92 1u2zA1 PHE 379 HE2 -0.96 -0.01 -0.11 -0.04 7.38 6.26 1u2zA1 PHE 379 HZ -0.74 0.02 -0.12 -0.04 7.32 6.44 1u2zA1 LEU 380 H -0.26 0.57 -0.13 -0.55 8.37 8.01 1u2zA1 LEU 380 HA -0.82 -0.03 0.26 -0.75 4.35 3.01 1u2zA1 LEU 380 HB2 -0.37 0.12 0.01 -0.04 1.64 1.36 1u2zA1 LEU 380 HB3 -0.86 0.01 -0.16 -0.04 1.64 0.60 1u2zA1 LEU 380 HG -0.19 -0.03 -0.12 -0.04 1.64 1.26 1u2zA1 LEU 380 HD13 -0.27 -0.03 -0.10 -0.04 0.93 0.49 1u2zA1 LEU 380 HD23 -0.12 0.02 -0.43 -0.04 0.89 0.32 1u2zA1 SER 381 H -0.26 0.55 -0.23 -0.55 8.46 7.96 1u2zA1 SER 381 HA -0.14 0.03 0.36 -0.75 4.49 3.99 1u2zA1 SER 381 HB2 0.03 0.07 0.13 -0.04 3.95 4.14 1u2zA1 SER 381 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.87 1u2zA1 ASP 382 H -0.19 0.46 -0.21 -0.55 8.40 7.92 1u2zA1 ASP 382 HA -0.08 0.04 0.42 -0.75 4.63 4.26 1u2zA1 ASP 382 HB2 -0.16 0.09 0.22 -0.04 2.71 2.81 1u2zA1 ASP 382 HB3 -0.08 -0.05 -0.01 -0.04 2.70 2.52 1u2zA1 VAL 383 H -0.50 0.63 -0.02 -0.55 8.24 7.80 1u2zA1 VAL 383 HA -0.17 0.03 0.39 -0.75 4.13 3.62 1u2zA1 VAL 383 HB -0.26 -0.03 -0.02 -0.04 2.12 1.78 1u2zA1 VAL 383 HG13 -1.23 0.06 -0.04 -0.04 0.97 -0.28 1u2zA1 VAL 383 HG23 -0.52 0.01 -0.07 -0.04 0.95 0.32 1u2zA1 TYR 384 H -0.24 0.69 -0.18 -0.55 8.29 8.02 1u2zA1 TYR 384 HA -0.06 -0.00 0.38 -0.75 4.56 4.12 1u2zA1 TYR 384 HB2 -0.10 0.10 0.07 -0.04 3.06 3.09 1u2zA1 TYR 384 HB3 -0.09 0.01 -0.04 -0.04 2.98 2.81 1u2zA1 TYR 384 HD2 -0.11 -0.00 -0.19 -0.04 7.15 6.80 1u2zA1 TYR 384 HE2 -0.10 -0.08 -0.21 -0.04 6.85 6.42 1u2zA1 GLN 385 H 0.01 0.44 -0.25 -0.55 8.47 8.12 1u2zA1 GLN 385 HA 0.02 0.07 0.48 -0.75 4.36 4.18 1u2zA1 GLN 385 HB2 -0.00 0.03 0.15 -0.04 2.15 2.29 1u2zA1 GLN 385 HB3 -0.02 0.14 0.22 -0.04 2.02 2.31 1u2zA1 GLN 385 HG2 -0.01 -0.01 -0.18 -0.04 2.40 2.16 1u2zA1 GLN 385 HG3 0.00 -0.01 0.06 -0.04 2.39 2.41 1u2zA1 GLN 385 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 1u2zA1 GLN 385 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.63 1u2zA1 GLN 386 H -0.03 0.54 -0.04 -0.55 8.47 8.39 1u2zA1 GLN 386 HA -0.02 0.01 0.37 -0.75 4.36 3.97 1u2zA1 GLN 386 HB2 -0.05 0.07 0.08 -0.04 2.15 2.20 1u2zA1 GLN 386 HB3 -0.06 -0.04 -0.01 -0.04 2.02 1.86 1u2zA1 GLN 386 HG2 -0.10 -0.04 0.01 -0.04 2.40 2.24 1u2zA1 GLN 386 HG3 -0.09 0.22 -0.00 -0.04 2.39 2.47 1u2zA1 GLN 386 HE21 -1.37 -0.05 -0.09 -0.04 6.97 5.43 1u2zA1 GLN 386 HE22 -0.46 0.02 -0.04 -0.04 7.69 7.17 1u2zA1 CYS 387 H 0.03 0.32 -0.51 -0.55 8.50 7.80 1u2zA1 CYS 387 HA 0.04 0.11 0.66 -0.75 4.58 4.63 1u2zA1 CYS 387 HB2 0.07 0.02 0.03 -0.04 2.97 3.05 1u2zA1 CYS 387 HB3 0.05 0.00 0.09 -0.04 2.97 3.07 1u2zA1 GLN 388 H 0.02 0.38 -0.49 -0.55 8.47 7.83 1u2zA1 GLN 388 HA 0.01 0.04 0.33 -0.75 4.36 3.99 1u2zA1 GLN 388 HB2 0.01 0.14 -0.12 -0.04 2.15 2.14 1u2zA1 GLN 388 HB3 0.01 -0.08 0.16 -0.04 2.02 2.07 1u2zA1 GLN 388 HG2 0.01 -0.09 -0.01 -0.04 2.40 2.26 1u2zA1 GLN 388 HG3 0.01 0.05 0.03 -0.04 2.39 2.44 1u2zA1 GLN 388 HE21 0.02 0.04 0.03 -0.04 6.97 7.01 1u2zA1 GLN 388 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 1u2zA1 LEU 389 H 0.01 0.51 -0.07 -0.55 8.37 8.28 1u2zA1 LEU 389 HA -0.03 0.01 0.40 -0.75 4.35 3.97 1u2zA1 LEU 389 HB2 -0.07 0.04 0.11 -0.04 1.64 1.67 1u2zA1 LEU 389 HB3 -0.14 -0.03 -0.05 -0.04 1.64 1.38 1u2zA1 LEU 389 HG -0.11 -0.04 -0.04 -0.04 1.64 1.41 1u2zA1 LEU 389 HD13 -0.77 -0.03 -0.09 -0.04 0.93 -0.00 1u2zA1 LEU 389 HD23 -0.06 0.02 -0.10 -0.04 0.89 0.71 1u2zA1 LYS 390 H -0.04 0.09 0.17 -0.55 8.42 8.10 1u2zA1 LYS 390 HA -0.03 0.21 0.85 -0.75 4.32 4.59 1u2zA1 LYS 390 HB2 -0.01 -0.10 0.16 -0.04 1.87 1.88 1u2zA1 LYS 390 HB3 -0.01 0.06 -0.21 -0.04 1.79 1.60 1u2zA1 LYS 390 HG2 -0.01 0.03 0.07 -0.04 1.46 1.50 1u2zA1 LYS 390 HG3 -0.02 0.13 -0.18 -0.04 1.46 1.34 1u2zA1 LYS 390 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.62 1u2zA1 LYS 390 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1u2zA1 LYS 390 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1u2zA1 LYS 390 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.89 1u2zA1 LYS 391 H -0.01 0.10 0.17 -0.55 8.42 8.13 1u2zA1 LYS 391 HA -0.09 0.29 0.34 -0.75 4.32 4.11 1u2zA1 LYS 391 HB2 0.02 0.18 0.22 -0.04 1.87 2.25 1u2zA1 LYS 391 HB3 0.00 -0.10 0.17 -0.04 1.79 1.82 1u2zA1 LYS 391 HG2 -0.02 -0.09 -0.03 -0.04 1.46 1.28 1u2zA1 LYS 391 HG3 -0.05 0.10 0.17 -0.04 1.46 1.64 1u2zA1 LYS 391 HD2 0.10 0.24 0.28 -0.04 1.69 2.27 1u2zA1 LYS 391 HD3 0.03 -0.07 0.08 -0.04 1.68 1.69 1u2zA1 LYS 391 HE2 0.04 -0.06 0.05 -0.04 2.99 2.98 1u2zA1 LYS 391 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 1u2zA1 GLY 392 H -0.08 0.37 0.28 -0.55 8.43 8.46 1u2zA1 GLY 392 HA2 -0.04 -0.04 0.45 -0.51 4.01 3.87 1u2zA1 GLY 392 HA3 -0.03 0.11 0.54 -0.51 4.01 4.13 1u2zA1 ASP 393 H -0.05 0.50 -0.27 -0.55 8.40 8.03 1u2zA1 ASP 393 HA -0.02 0.16 0.59 -0.75 4.63 4.61 1u2zA1 ASP 393 HB2 -0.04 0.10 0.08 -0.04 2.71 2.81 1u2zA1 ASP 393 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 1u2zA1 THR 394 H -0.01 0.23 0.29 -0.55 8.28 8.23 1u2zA1 THR 394 HA -0.00 0.22 1.00 -0.75 4.39 4.86 1u2zA1 THR 394 HB -0.03 0.12 0.09 -0.04 4.32 4.46 1u2zA1 THR 394 HG23 -0.05 -0.02 -0.22 -0.04 1.22 0.89 1u2zA1 PHE 395 H 0.11 0.79 0.40 -0.55 8.34 9.09 1u2zA1 PHE 395 HA -0.07 0.28 1.13 -0.75 4.62 5.21 1u2zA1 PHE 395 HB2 -0.17 0.04 -0.05 -0.04 3.15 2.93 1u2zA1 PHE 395 HB3 -0.13 -0.01 0.14 -0.04 3.06 3.03 1u2zA1 PHE 395 HD2 -0.15 -0.04 -0.12 -0.04 7.28 6.93 1u2zA1 PHE 395 HE2 0.00 -0.09 -0.27 -0.04 7.38 6.99 1u2zA1 PHE 395 HZ 0.12 -0.12 -0.21 -0.04 7.32 7.07 1u2zA1 MET 396 H -0.73 0.63 0.41 -0.55 8.47 8.23 1u2zA1 MET 396 HA -0.12 0.33 1.08 -0.75 4.52 5.05 1u2zA1 MET 396 HB2 -0.06 0.05 -0.15 -0.04 2.15 1.95 1u2zA1 MET 396 HB3 -0.17 0.03 0.09 -0.04 2.03 1.94 1u2zA1 MET 396 HG2 -0.02 -0.09 -0.42 -0.04 2.63 2.06 1u2zA1 MET 396 HG3 0.35 -0.03 -0.14 -0.04 2.56 2.70 1u2zA1 MET 396 HE3 -0.16 0.04 -0.12 -0.04 2.10 1.82 1u2zA1 ASP 397 H -0.07 0.60 0.34 -0.55 8.40 8.71 1u2zA1 ASP 397 HA -0.13 0.29 1.04 -0.75 4.63 5.08 1u2zA1 ASP 397 HB2 0.20 0.04 -0.12 -0.04 2.71 2.80 1u2zA1 ASP 397 HB3 0.13 -0.11 0.16 -0.04 2.70 2.85 1u2zA1 LEU 398 H -0.05 0.73 0.25 -0.55 8.37 8.76 1u2zA1 LEU 398 HA 0.03 -0.02 0.71 -0.75 4.35 4.31 1u2zA1 LEU 398 HB2 -0.19 0.03 0.23 -0.04 1.64 1.67 1u2zA1 LEU 398 HB3 -0.91 -0.06 0.04 -0.04 1.64 0.67 1u2zA1 LEU 398 HG -0.14 0.03 -0.07 -0.04 1.64 1.42 1u2zA1 LEU 398 HD13 -0.25 0.01 -0.08 -0.04 0.93 0.57 1u2zA1 LEU 398 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.56 1u2zA1 GLY 399 H 0.35 0.40 0.43 -0.55 8.43 9.07 1u2zA1 GLY 399 HA2 0.35 -0.07 0.57 -0.51 4.01 4.35 1u2zA1 GLY 399 HA3 0.45 0.13 0.82 -0.51 4.01 4.91 1u2zA1 SER 400 H 0.19 0.44 0.10 -0.55 8.46 8.64 1u2zA1 SER 400 HA 0.20 0.14 0.34 -0.75 4.49 4.42 1u2zA1 SER 400 HB2 0.26 -0.10 0.01 -0.04 3.95 4.07 1u2zA1 SER 400 HB3 0.18 0.11 0.11 -0.04 3.93 4.29 1u2zA1 GLY 401 H 0.21 0.06 -0.32 -0.55 8.43 7.83 1u2zA1 GLY 401 HA2 0.29 0.03 0.30 -0.51 4.01 4.11 1u2zA1 GLY 401 HA3 0.43 0.06 0.42 -0.51 4.01 4.42 1u2zA1 VAL 402 H 0.27 0.11 0.22 -0.55 8.24 8.29 1u2zA1 VAL 402 HA -0.06 0.35 0.88 -0.75 4.13 4.55 1u2zA1 VAL 402 HB -0.04 0.08 0.02 -0.04 2.12 2.14 1u2zA1 VAL 402 HG13 -0.14 0.02 -0.07 -0.04 0.97 0.75 1u2zA1 VAL 402 HG23 0.21 -0.02 -0.05 -0.04 0.95 1.05 1u2zA1 GLY 403 H 0.13 0.58 -0.14 -0.55 8.43 8.45 1u2zA1 GLY 403 HA2 0.30 -0.02 0.24 -0.51 4.01 4.03 1u2zA1 GLY 403 HA3 0.10 0.22 0.46 -0.51 4.01 4.28 1u2zA1 ASN 404 H 0.19 0.08 -0.13 -0.55 8.53 8.12 1u2zA1 ASN 404 HA 0.15 0.14 0.27 -0.75 4.76 4.56 1u2zA1 ASN 404 HB2 0.13 -0.04 0.06 -0.04 2.88 2.98 1u2zA1 ASN 404 HB3 0.08 0.09 -0.03 -0.04 2.79 2.89 1u2zA1 ASN 404 HD21 0.43 0.03 -0.03 -0.04 7.03 7.42 1u2zA1 ASN 404 HD22 0.17 0.01 -0.00 -0.04 7.74 7.88 1u2zA1 CYS 405 H 0.18 0.07 -0.17 -0.55 8.50 8.02 1u2zA1 CYS 405 HA 0.12 0.14 0.39 -0.75 4.58 4.46 1u2zA1 CYS 405 HB2 0.29 -0.02 -0.05 -0.04 2.97 3.15 1u2zA1 CYS 405 HB3 0.35 0.07 -0.05 -0.04 2.97 3.30 1u2zA1 VAL 406 H 0.24 0.03 -0.35 -0.55 8.24 7.62 1u2zA1 VAL 406 HA 0.17 0.09 0.32 -0.75 4.13 3.95 1u2zA1 VAL 406 HB 0.27 0.07 0.03 -0.04 2.12 2.46 1u2zA1 VAL 406 HG13 -0.28 0.01 -0.35 -0.04 0.97 0.30 1u2zA1 VAL 406 HG23 0.20 -0.02 -0.20 -0.04 0.95 0.90 1u2zA1 VAL 407 H 0.17 0.57 -0.06 -0.55 8.24 8.37 1u2zA1 VAL 407 HA 0.07 0.09 0.34 -0.75 4.13 3.88 1u2zA1 VAL 407 HB 0.15 0.02 -0.02 -0.04 2.12 2.22 1u2zA1 VAL 407 HG13 0.26 0.02 -0.04 -0.04 0.97 1.17 1u2zA1 VAL 407 HG23 0.14 0.04 -0.07 -0.04 0.95 1.01 1u2zA1 GLN 408 H 0.07 0.39 -0.36 -0.55 8.47 8.03 1u2zA1 GLN 408 HA 0.07 0.05 0.36 -0.75 4.36 4.08 1u2zA1 GLN 408 HB2 0.04 0.05 0.05 -0.04 2.15 2.25 1u2zA1 GLN 408 HB3 0.09 0.03 0.01 -0.04 2.02 2.11 1u2zA1 GLN 408 HG2 0.10 0.02 -0.20 -0.04 2.40 2.27 1u2zA1 GLN 408 HG3 0.08 -0.02 -0.04 -0.04 2.39 2.37 1u2zA1 GLN 408 HE21 -0.18 0.29 0.05 -0.04 6.97 7.09 1u2zA1 GLN 408 HE22 0.02 0.02 -0.12 -0.04 7.69 7.56 1u2zA1 ALA 409 H -0.12 0.41 -0.31 -0.55 8.40 7.84 1u2zA1 ALA 409 HA -0.39 0.03 0.29 -0.75 4.34 3.52 1u2zA1 ALA 409 HB3 -1.09 0.03 0.04 -0.04 1.41 0.35 1u2zA1 ALA 410 H -0.13 0.41 -0.27 -0.55 8.40 7.87 1u2zA1 ALA 410 HA -0.17 -0.06 0.33 -0.75 4.34 3.69 1u2zA1 ALA 410 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.32 1u2zA1 LEU 411 H -0.00 0.51 -0.11 -0.55 8.37 8.22 1u2zA1 LEU 411 HA 0.06 0.10 0.40 -0.75 4.35 4.16 1u2zA1 LEU 411 HB2 0.06 0.05 0.12 -0.04 1.64 1.83 1u2zA1 LEU 411 HB3 0.04 -0.04 -0.11 -0.04 1.64 1.49 1u2zA1 LEU 411 HG 0.09 -0.00 -0.01 -0.04 1.64 1.68 1u2zA1 LEU 411 HD13 0.16 -0.03 -0.09 -0.04 0.93 0.93 1u2zA1 LEU 411 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1u2zA1 GLU 412 H 0.02 0.63 -0.11 -0.55 8.60 8.59 1u2zA1 GLU 412 HA 0.09 0.22 0.92 -0.75 4.29 4.76 1u2zA1 GLU 412 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 1u2zA1 GLU 412 HB3 0.07 -0.08 0.01 -0.04 1.99 1.95 1u2zA1 GLU 412 HG2 0.15 0.07 -0.10 -0.04 2.34 2.41 1u2zA1 GLU 412 HG3 0.09 0.05 -0.16 -0.04 2.34 2.27 1u2zA1 CYS 413 H -0.08 0.34 -0.23 -0.55 8.50 7.98 1u2zA1 CYS 413 HA 0.01 0.25 0.90 -0.75 4.58 4.99 1u2zA1 CYS 413 HB2 -0.18 -0.00 -0.18 -0.04 2.97 2.56 1u2zA1 CYS 413 HB3 -0.09 0.02 -0.36 -0.04 2.97 2.51 1u2zA1 GLY 414 H -0.33 0.40 -0.09 -0.55 8.43 7.86 1u2zA1 GLY 414 HA2 -0.85 0.10 0.29 -0.51 4.01 3.04 1u2zA1 GLY 414 HA3 -0.98 -0.01 0.28 -0.51 4.01 2.79 1u2zA1 CYS 415 H -0.23 0.08 -0.21 -0.55 8.50 7.59 1u2zA1 CYS 415 HA -0.11 0.07 0.34 -0.75 4.58 4.13 1u2zA1 CYS 415 HB2 -0.10 -0.09 -0.30 -0.04 2.97 2.43 1u2zA1 CYS 415 HB3 -0.05 0.17 -0.16 -0.04 2.97 2.89 1u2zA1 ALA 416 H -0.06 0.39 0.08 -0.55 8.40 8.27 1u2zA1 ALA 416 HA -0.06 0.02 0.45 -0.75 4.34 4.00 1u2zA1 ALA 416 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.38 1u2zA1 LEU 417 H -0.03 0.34 -0.12 -0.55 8.37 8.01 1u2zA1 LEU 417 HA -0.02 0.26 0.57 -0.75 4.35 4.40 1u2zA1 LEU 417 HB2 -0.02 0.09 -0.22 -0.04 1.64 1.45 1u2zA1 LEU 417 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1u2zA1 LEU 417 HG 0.04 -0.05 -0.45 -0.04 1.64 1.14 1u2zA1 LEU 417 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 1u2zA1 LEU 417 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.63 1u2zA1 SER 418 H -0.03 0.65 0.18 -0.55 8.46 8.72 1u2zA1 SER 418 HA 0.17 0.11 0.92 -0.75 4.49 4.94 1u2zA1 SER 418 HB2 -0.07 0.03 0.15 -0.04 3.95 4.01 1u2zA1 SER 418 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 1u2zA1 PHE 419 H 0.18 0.87 0.34 -0.55 8.34 9.17 1u2zA1 PHE 419 HA -0.25 0.40 1.14 -0.75 4.62 5.15 1u2zA1 PHE 419 HB2 -0.09 0.01 -0.17 -0.04 3.15 2.86 1u2zA1 PHE 419 HB3 -0.09 0.06 0.07 -0.04 3.06 3.06 1u2zA1 PHE 419 HD2 -0.07 -0.03 -0.26 -0.04 7.28 6.88 1u2zA1 PHE 419 HE2 0.01 -0.04 -0.27 -0.04 7.38 7.04 1u2zA1 PHE 419 HZ 0.04 -0.10 -0.18 -0.04 7.32 7.04 1u2zA1 GLY 420 H -1.09 0.56 0.41 -0.55 8.43 7.77 1u2zA1 GLY 420 HA2 -0.14 0.21 1.02 -0.51 4.01 4.59 1u2zA1 GLY 420 HA3 -0.01 -0.05 0.35 -0.51 4.01 3.80 1u2zA1 CYS 421 H 0.04 0.47 0.40 -0.55 8.50 8.87 1u2zA1 CYS 421 HA -0.01 0.34 1.10 -0.75 4.58 5.26 1u2zA1 CYS 421 HB2 0.25 0.03 0.00 -0.04 2.97 3.21 1u2zA1 CYS 421 HB3 0.30 -0.12 0.22 -0.04 2.97 3.33 1u2zA1 GLU 422 H 0.06 0.68 0.35 -0.55 8.60 9.14 1u2zA1 GLU 422 HA 0.14 0.01 0.93 -0.75 4.29 4.61 1u2zA1 GLU 422 HB2 0.10 -0.14 -0.12 -0.04 2.09 1.89 1u2zA1 GLU 422 HB3 0.02 0.09 -0.00 -0.04 1.99 2.06 1u2zA1 GLU 422 HG2 0.04 0.32 -0.05 -0.04 2.34 2.62 1u2zA1 GLU 422 HG3 0.03 0.04 -0.23 -0.04 2.34 2.13 1u2zA1 ILE 423 H 0.05 0.07 0.17 -0.55 8.25 7.99 1u2zA1 ILE 423 HA -0.03 0.14 0.68 -0.75 4.18 4.22 1u2zA1 ILE 423 HB -0.09 -0.01 -0.15 -0.04 1.89 1.59 1u2zA1 ILE 423 HG12 -0.15 0.02 -0.22 -0.04 1.49 1.11 1u2zA1 ILE 423 HG13 -0.09 -0.03 -0.35 -0.04 1.21 0.71 1u2zA1 ILE 423 HG23 -0.01 0.00 -0.03 -0.04 0.93 0.86 1u2zA1 ILE 423 HD13 -0.17 -0.01 -0.08 -0.04 0.88 0.59 1u2zA1 MET 424 H 0.03 0.01 0.09 -0.55 8.47 8.04 1u2zA1 MET 424 HA -0.06 0.10 0.44 -0.75 4.52 4.24 1u2zA1 MET 424 HB2 0.03 -0.05 0.13 -0.04 2.15 2.22 1u2zA1 MET 424 HB3 0.00 -0.02 0.09 -0.04 2.03 2.06 1u2zA1 MET 424 HG2 0.10 -0.10 0.13 -0.04 2.63 2.72 1u2zA1 MET 424 HG3 0.11 0.19 0.11 -0.04 2.56 2.94 1u2zA1 MET 424 HE3 0.04 0.02 0.07 -0.04 2.10 2.20 1u2zA1 ASP 425 H -0.04 0.18 0.23 -0.55 8.40 8.23 1u2zA1 ASP 425 HA -0.03 0.14 0.48 -0.75 4.63 4.47 1u2zA1 ASP 425 HB2 -0.02 -0.02 0.22 -0.04 2.71 2.85 1u2zA1 ASP 425 HB3 -0.02 0.06 0.00 -0.04 2.70 2.70 1u2zA1 ASP 426 H 0.00 0.14 0.05 -0.55 8.40 8.04 1u2zA1 ASP 426 HA -0.03 0.15 0.67 -0.75 4.63 4.66 1u2zA1 ASP 426 HB2 0.03 0.09 0.15 -0.04 2.71 2.94 1u2zA1 ASP 426 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.66 1u2zA1 ALA 427 H -0.05 0.04 -0.26 -0.55 8.40 7.59 1u2zA1 ALA 427 HA -0.15 0.07 0.23 -0.75 4.34 3.75 1u2zA1 ALA 427 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.31 1u2zA1 SER 428 H -0.05 0.31 -0.47 -0.55 8.46 7.70 1u2zA1 SER 428 HA -0.11 0.03 0.40 -0.75 4.49 4.05 1u2zA1 SER 428 HB2 -0.04 0.16 0.15 -0.04 3.95 4.18 1u2zA1 SER 428 HB3 -0.05 -0.04 -0.02 -0.04 3.93 3.78 1u2zA1 ASP 429 H -0.06 0.45 -0.09 -0.55 8.40 8.16 1u2zA1 ASP 429 HA -0.05 0.05 0.55 -0.75 4.63 4.42 1u2zA1 ASP 429 HB2 -0.04 0.05 0.21 -0.04 2.71 2.89 1u2zA1 ASP 429 HB3 -0.04 0.00 0.05 -0.04 2.70 2.67 1u2zA1 LEU 430 H -0.09 0.56 -0.14 -0.55 8.37 8.16 1u2zA1 LEU 430 HA -0.09 0.07 0.39 -0.75 4.35 3.97 1u2zA1 LEU 430 HB2 -0.12 0.05 0.09 -0.04 1.64 1.62 1u2zA1 LEU 430 HB3 -0.13 -0.04 0.00 -0.04 1.64 1.42 1u2zA1 LEU 430 HG -0.10 0.04 0.02 -0.04 1.64 1.56 1u2zA1 LEU 430 HD13 -0.15 -0.01 -0.12 -0.04 0.93 0.60 1u2zA1 LEU 430 HD23 -0.11 0.02 0.04 -0.04 0.89 0.80 1u2zA1 THR 431 H -0.14 0.35 -0.38 -0.55 8.28 7.56 1u2zA1 THR 431 HA -0.18 0.19 0.38 -0.75 4.39 4.02 1u2zA1 THR 431 HB -0.32 0.15 0.09 -0.04 4.32 4.20 1u2zA1 THR 431 HG23 -1.16 -0.02 -0.27 -0.04 1.22 -0.27 1u2zA1 ILE 432 H -0.10 0.40 -0.23 -0.55 8.25 7.77 1u2zA1 ILE 432 HA 0.05 0.01 0.39 -0.75 4.18 3.87 1u2zA1 ILE 432 HB -0.02 0.16 0.17 -0.04 1.89 2.16 1u2zA1 ILE 432 HG12 -0.07 0.24 0.13 -0.04 1.49 1.75 1u2zA1 ILE 432 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.16 1u2zA1 ILE 432 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.84 1u2zA1 ILE 432 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1u2zA1 LEU 433 H -0.04 0.45 -0.10 -0.55 8.37 8.13 1u2zA1 LEU 433 HA -0.02 0.02 0.41 -0.75 4.35 4.00 1u2zA1 LEU 433 HB2 -0.06 0.06 0.19 -0.04 1.64 1.79 1u2zA1 LEU 433 HB3 -0.06 0.02 -0.01 -0.04 1.64 1.55 1u2zA1 LEU 433 HG -0.04 -0.01 0.05 -0.04 1.64 1.60 1u2zA1 LEU 433 HD13 -0.03 0.02 0.00 -0.04 0.93 0.88 1u2zA1 LEU 433 HD23 -0.06 0.01 0.00 -0.04 0.89 0.81 1u2zA1 GLN 434 H -0.04 0.70 -0.12 -0.55 8.47 8.46 1u2zA1 GLN 434 HA -0.03 0.00 0.39 -0.75 4.36 3.97 1u2zA1 GLN 434 HB2 -0.05 -0.07 0.02 -0.04 2.15 2.01 1u2zA1 GLN 434 HB3 -0.02 0.18 0.15 -0.04 2.02 2.30 1u2zA1 GLN 434 HG2 0.09 0.03 -0.23 -0.04 2.40 2.26 1u2zA1 GLN 434 HG3 0.05 -0.08 -0.14 -0.04 2.39 2.18 1u2zA1 GLN 434 HE21 0.19 -0.17 -0.14 -0.04 6.97 6.80 1u2zA1 GLN 434 HE22 0.07 0.38 -0.07 -0.04 7.69 8.04 1u2zA1 TYR 435 H 0.13 0.67 -0.14 -0.55 8.29 8.40 1u2zA1 TYR 435 HA 0.08 -0.02 0.36 -0.75 4.56 4.22 1u2zA1 TYR 435 HB2 0.08 0.03 0.09 -0.04 3.06 3.22 1u2zA1 TYR 435 HB3 0.03 0.09 0.16 -0.04 2.98 3.21 1u2zA1 TYR 435 HD2 0.12 -0.02 -0.01 -0.04 7.15 7.19 1u2zA1 TYR 435 HE2 0.08 0.02 -0.03 -0.04 6.85 6.88 1u2zA1 GLU 436 H 0.04 0.64 -0.17 -0.55 8.60 8.56 1u2zA1 GLU 436 HA -0.20 -0.01 0.40 -0.75 4.29 3.73 1u2zA1 GLU 436 HB2 -0.02 0.17 0.21 -0.04 2.09 2.41 1u2zA1 GLU 436 HB3 -0.04 -0.05 -0.02 -0.04 1.99 1.84 1u2zA1 GLU 436 HG2 0.02 0.07 0.04 -0.04 2.34 2.44 1u2zA1 GLU 436 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.25 1u2zA1 GLU 437 H -0.03 0.63 -0.06 -0.55 8.60 8.58 1u2zA1 GLU 437 HA -0.03 -0.02 0.46 -0.75 4.29 3.94 1u2zA1 GLU 437 HB2 -0.04 0.04 0.11 -0.04 2.09 2.16 1u2zA1 GLU 437 HB3 -0.04 0.10 0.15 -0.04 1.99 2.16 1u2zA1 GLU 437 HG2 -0.07 0.07 0.02 -0.04 2.34 2.31 1u2zA1 GLU 437 HG3 -0.07 -0.04 -0.15 -0.04 2.34 2.04 1u2zA1 LEU 438 H -0.02 0.66 -0.20 -0.55 8.37 8.27 1u2zA1 LEU 438 HA -0.03 -0.03 0.38 -0.75 4.35 3.91 1u2zA1 LEU 438 HB2 0.06 -0.02 0.06 -0.04 1.64 1.70 1u2zA1 LEU 438 HB3 0.07 0.19 0.17 -0.04 1.64 2.03 1u2zA1 LEU 438 HG 0.13 0.02 -0.29 -0.04 1.64 1.46 1u2zA1 LEU 438 HD13 0.19 -0.02 -0.04 -0.04 0.93 1.01 1u2zA1 LEU 438 HD23 0.21 -0.01 -0.06 -0.04 0.89 0.98 1u2zA1 LYS 439 H -0.13 0.54 -0.13 -0.55 8.42 8.15 1u2zA1 LYS 439 HA -0.02 0.04 0.41 -0.75 4.32 4.00 1u2zA1 LYS 439 HB2 -0.20 0.14 0.16 -0.04 1.87 1.93 1u2zA1 LYS 439 HB3 -0.11 -0.05 0.00 -0.04 1.79 1.59 1u2zA1 LYS 439 HG2 -0.17 -0.01 0.03 -0.04 1.46 1.27 1u2zA1 LYS 439 HG3 -0.35 0.01 0.03 -0.04 1.46 1.11 1u2zA1 LYS 439 HD2 -0.97 -0.03 -0.03 -0.04 1.69 0.62 1u2zA1 LYS 439 HD3 -0.86 0.05 -0.10 -0.04 1.68 0.72 1u2zA1 LYS 439 HE2 -0.18 0.01 -0.00 -0.04 2.99 2.78 1u2zA1 LYS 439 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.80 1u2zA1 LYS 440 H -0.02 0.41 -0.25 -0.55 8.42 8.00 1u2zA1 LYS 440 HA 0.05 0.02 0.44 -0.75 4.32 4.08 1u2zA1 LYS 440 HB2 0.02 0.14 0.13 -0.04 1.87 2.12 1u2zA1 LYS 440 HB3 0.10 -0.09 -0.04 -0.04 1.79 1.73 1u2zA1 LYS 440 HG2 -0.01 -0.09 -0.00 -0.04 1.46 1.31 1u2zA1 LYS 440 HG3 -0.03 0.23 0.07 -0.04 1.46 1.69 1u2zA1 LYS 440 HD2 -0.00 0.01 -0.11 -0.04 1.69 1.54 1u2zA1 LYS 440 HD3 0.02 -0.15 -0.42 -0.04 1.68 1.09 1u2zA1 LYS 440 HE2 -0.03 -0.09 -0.05 -0.04 2.99 2.79 1u2zA1 LYS 440 HE3 -0.03 0.04 -0.09 -0.04 2.99 2.87 1u2zA1 ARG 441 H 0.04 0.59 -0.04 -0.55 8.46 8.50 1u2zA1 ARG 441 HA 0.08 -0.01 0.39 -0.75 4.34 4.05 1u2zA1 ARG 441 HB2 -0.04 0.10 0.08 -0.04 1.90 2.00 1u2zA1 ARG 441 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 1u2zA1 ARG 441 HG2 -0.02 0.02 0.05 -0.04 1.67 1.68 1u2zA1 ARG 441 HG3 -0.16 -0.03 -0.06 -0.04 1.67 1.38 1u2zA1 ARG 441 HD2 -0.05 -0.00 -0.06 -0.04 3.22 3.07 1u2zA1 ARG 441 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 1u2zA1 CYS 442 H 0.21 0.57 -0.27 -0.55 8.50 8.47 1u2zA1 CYS 442 HA 0.28 0.00 0.37 -0.75 4.58 4.48 1u2zA1 CYS 442 HB2 0.10 0.10 0.14 -0.04 2.97 3.26 1u2zA1 CYS 442 HB3 0.06 0.21 -0.05 -0.04 2.97 3.15 1u2zA1 LYS 443 H 0.08 0.43 -0.25 -0.55 8.42 8.13 1u2zA1 LYS 443 HA -0.03 0.04 0.40 -0.75 4.32 3.97 1u2zA1 LYS 443 HB2 0.13 0.15 0.19 -0.04 1.87 2.30 1u2zA1 LYS 443 HB3 0.14 -0.09 -0.00 -0.04 1.79 1.80 1u2zA1 LYS 443 HG2 -0.19 -0.03 0.03 -0.04 1.46 1.23 1u2zA1 LYS 443 HG3 -0.04 0.19 0.09 -0.04 1.46 1.66 1u2zA1 LYS 443 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 1u2zA1 LYS 443 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.62 1u2zA1 LYS 443 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1u2zA1 LYS 443 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.86 1u2zA1 LEU 444 H -0.00 0.39 -0.28 -0.55 8.37 7.94 1u2zA1 LEU 444 HA -0.74 -0.02 0.39 -0.75 4.35 3.22 1u2zA1 LEU 444 HB2 -0.74 0.01 0.08 -0.04 1.64 0.95 1u2zA1 LEU 444 HB3 -0.29 0.18 0.08 -0.04 1.64 1.57 1u2zA1 LEU 444 HG -0.88 -0.04 -0.01 -0.04 1.64 0.67 1u2zA1 LEU 444 HD13 -1.81 -0.01 0.02 -0.04 0.93 -0.92 1u2zA1 LEU 444 HD23 -0.57 -0.01 -0.06 -0.04 0.89 0.21 1u2zA1 TYR 445 H 0.23 0.34 -0.59 -0.55 8.29 7.72 1u2zA1 TYR 445 HA 0.23 0.14 0.86 -0.75 4.56 5.03 1u2zA1 TYR 445 HB2 0.15 0.07 0.04 -0.04 3.06 3.28 1u2zA1 TYR 445 HB3 0.37 -0.03 0.10 -0.04 2.98 3.38 1u2zA1 TYR 445 HD2 0.13 0.21 -0.03 -0.04 7.15 7.42 1u2zA1 TYR 445 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.69 1u2zA1 GLY 446 H 0.28 0.32 -0.23 -0.55 8.43 8.25 1u2zA1 GLY 446 HA2 0.21 -0.00 0.30 -0.51 4.01 4.00 1u2zA1 GLY 446 HA3 0.32 -0.01 0.35 -0.51 4.01 4.15 1u2zA1 MET 447 H 0.12 0.52 -0.16 -0.55 8.47 8.41 1u2zA1 MET 447 HA -0.11 0.40 0.93 -0.75 4.52 4.98 1u2zA1 MET 447 HB2 -0.06 -0.12 0.04 -0.04 2.15 1.97 1u2zA1 MET 447 HB3 -0.17 0.05 -0.06 -0.04 2.03 1.82 1u2zA1 MET 447 HG2 -0.43 0.04 -0.15 -0.04 2.63 2.04 1u2zA1 MET 447 HG3 0.11 0.08 -0.20 -0.04 2.56 2.51 1u2zA1 MET 447 HE3 -0.68 -0.01 -0.08 -0.04 2.10 1.29 1u2zA1 ARG 448 H -0.07 0.76 0.32 -0.55 8.46 8.91 1u2zA1 ARG 448 HA -0.02 0.01 0.58 -0.75 4.34 4.16 1u2zA1 ARG 448 HB2 0.02 -0.04 -0.01 -0.04 1.90 1.83 1u2zA1 ARG 448 HB3 0.11 0.15 0.12 -0.04 1.80 2.13 1u2zA1 ARG 448 HG2 0.07 -0.06 -0.47 -0.04 1.67 1.16 1u2zA1 ARG 448 HG3 0.02 -0.06 -0.11 -0.04 1.67 1.48 1u2zA1 ARG 448 HD2 0.17 0.13 -0.09 -0.04 3.22 3.40 1u2zA1 ARG 448 HD3 0.06 -0.05 -0.13 -0.04 3.22 3.06 1u2zA1 LEU 449 H 0.01 0.17 0.07 -0.55 8.37 8.07 1u2zA1 LEU 449 HA 0.04 0.17 0.86 -0.75 4.35 4.66 1u2zA1 LEU 449 HB2 0.05 0.01 -0.08 -0.04 1.64 1.58 1u2zA1 LEU 449 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 1u2zA1 LEU 449 HG 0.09 0.21 -0.19 -0.04 1.64 1.71 1u2zA1 LEU 449 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.90 1u2zA1 LEU 449 HD23 0.17 -0.04 -0.09 -0.04 0.89 0.90 1u2zA1 ASN 450 H -0.06 0.17 -0.10 -0.55 8.53 7.99 1u2zA1 ASN 450 HA -0.03 0.03 0.34 -0.75 4.76 4.35 1u2zA1 ASN 450 HB2 -0.16 -0.05 -0.06 -0.04 2.88 2.56 1u2zA1 ASN 450 HB3 -0.10 0.16 0.01 -0.04 2.79 2.81 1u2zA1 ASN 450 HD21 -0.07 -0.00 -0.09 -0.04 7.03 6.83 1u2zA1 ASN 450 HD22 -0.05 -0.05 -0.05 -0.04 7.74 7.55 1u2zA1 ASN 451 H -0.02 0.16 0.11 -0.55 8.53 8.22 1u2zA1 ASN 451 HA 0.02 -0.01 0.34 -0.75 4.76 4.36 1u2zA1 ASN 451 HB2 -0.02 0.23 0.22 -0.04 2.88 3.27 1u2zA1 ASN 451 HB3 -0.00 -0.06 -0.04 -0.04 2.79 2.64 1u2zA1 ASN 451 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 1u2zA1 ASN 451 HD22 0.03 0.01 0.04 -0.04 7.74 7.77 1u2zA1 VAL 452 H 0.03 0.20 0.22 -0.55 8.24 8.14 1u2zA1 VAL 452 HA -0.17 0.23 0.95 -0.75 4.13 4.40 1u2zA1 VAL 452 HB -0.01 -0.02 0.10 -0.04 2.12 2.16 1u2zA1 VAL 452 HG13 -0.47 -0.04 -0.18 -0.04 0.97 0.24 1u2zA1 VAL 452 HG23 0.04 0.10 -0.15 -0.04 0.95 0.89 1u2zA1 GLU 453 H -0.35 0.70 0.36 -0.55 8.60 8.76 1u2zA1 GLU 453 HA -0.18 0.16 0.88 -0.75 4.29 4.38 1u2zA1 GLU 453 HB2 0.02 0.06 -0.16 -0.04 2.09 1.97 1u2zA1 GLU 453 HB3 0.15 -0.01 -0.04 -0.04 1.99 2.04 1u2zA1 GLU 453 HG2 0.22 -0.03 -0.30 -0.04 2.34 2.18 1u2zA1 GLU 453 HG3 0.09 0.02 0.05 -0.04 2.34 2.46 1u2zA1 PHE 454 H -0.00 0.26 0.19 -0.55 8.34 8.24 1u2zA1 PHE 454 HA -0.51 0.25 1.09 -0.75 4.62 4.70 1u2zA1 PHE 454 HB2 -0.14 0.01 -0.02 -0.04 3.15 2.96 1u2zA1 PHE 454 HB3 -0.16 -0.04 -0.10 -0.04 3.06 2.72 1u2zA1 PHE 454 HD2 -0.26 -0.01 -0.14 -0.04 7.28 6.83 1u2zA1 PHE 454 HE2 -0.25 -0.04 -0.12 -0.04 7.38 6.92 1u2zA1 PHE 454 HZ -0.05 0.01 -0.07 -0.04 7.32 7.17 1u2zA1 SER 455 H -0.18 0.65 0.34 -0.55 8.46 8.72 1u2zA1 SER 455 HA 0.11 0.16 0.78 -0.75 4.49 4.79 1u2zA1 SER 455 HB2 0.43 0.01 -0.01 -0.04 3.95 4.34 1u2zA1 SER 455 HB3 0.16 -0.09 0.23 -0.04 3.93 4.19 1u2zA1 LEU 456 H 0.05 0.23 0.00 -0.55 8.37 8.10 1u2zA1 LEU 456 HA 0.01 0.20 1.09 -0.75 4.35 4.90 1u2zA1 LEU 456 HB2 -0.00 0.05 -0.00 -0.04 1.64 1.65 1u2zA1 LEU 456 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.58 1u2zA1 LEU 456 HG 0.03 -0.06 -0.27 -0.04 1.64 1.30 1u2zA1 LEU 456 HD13 -0.15 0.05 -0.04 -0.04 0.93 0.75 1u2zA1 LEU 456 HD23 -0.13 -0.00 -0.15 -0.04 0.89 0.57 1u2zA1 LYS 457 H -0.01 0.18 0.15 -0.55 8.42 8.18 1u2zA1 LYS 457 HA -0.03 0.17 0.26 -0.75 4.32 3.97 1u2zA1 LYS 457 HB2 -0.01 0.15 -0.06 -0.04 1.87 1.91 1u2zA1 LYS 457 HB3 -0.02 -0.03 0.23 -0.04 1.79 1.93 1u2zA1 LYS 457 HG2 -0.03 -0.04 -0.00 -0.04 1.46 1.35 1u2zA1 LYS 457 HG3 -0.02 -0.08 -0.13 -0.04 1.46 1.19 1u2zA1 LYS 457 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 1u2zA1 LYS 457 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1u2zA1 LYS 457 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.97 1u2zA1 LYS 457 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1u2zA1 LYS 458 H 0.00 0.37 -0.19 -0.55 8.42 8.04 1u2zA1 LYS 458 HA -0.03 0.08 0.56 -0.75 4.32 4.17 1u2zA1 LYS 458 HB2 0.02 0.02 -0.03 -0.04 1.87 1.84 1u2zA1 LYS 458 HB3 0.01 0.12 -0.01 -0.04 1.79 1.86 1u2zA1 LYS 458 HG2 0.03 0.18 -0.62 -0.04 1.46 1.01 1u2zA1 LYS 458 HG3 0.06 -0.07 -0.31 -0.04 1.46 1.10 1u2zA1 LYS 458 HD2 0.03 0.09 -0.09 -0.04 1.69 1.68 1u2zA1 LYS 458 HD3 0.06 -0.10 -0.07 -0.04 1.68 1.53 1u2zA1 LYS 458 HE2 0.07 -0.09 -0.06 -0.04 2.99 2.87 1u2zA1 LYS 458 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 1u2zA1 SER 459 H -0.05 0.18 0.08 -0.55 8.46 8.12 1u2zA1 SER 459 HA -0.19 -0.02 0.45 -0.75 4.49 3.98 1u2zA1 SER 459 HB2 -0.12 0.02 0.09 -0.04 3.95 3.90 1u2zA1 SER 459 HB3 -0.07 0.19 0.09 -0.04 3.93 4.10 1u2zA1 PHE 460 H -0.62 0.11 0.11 -0.55 8.34 7.38 1u2zA1 PHE 460 HA 0.08 0.16 0.59 -0.75 4.62 4.70 1u2zA1 PHE 460 HB2 0.09 0.05 0.11 -0.04 3.15 3.36 1u2zA1 PHE 460 HB3 0.10 -0.02 0.07 -0.04 3.06 3.18 1u2zA1 PHE 460 HD2 0.07 0.00 -0.24 -0.04 7.28 7.08 1u2zA1 PHE 460 HE2 0.10 0.04 -0.16 -0.04 7.38 7.31 1u2zA1 PHE 460 HZ -0.05 0.02 -0.07 -0.04 7.32 7.18 1u2zA1 VAL 461 H -0.06 -0.04 -0.32 -0.55 8.24 7.27 1u2zA1 VAL 461 HA 0.18 0.14 0.55 -0.75 4.13 4.25 1u2zA1 VAL 461 HB -0.04 -0.02 0.03 -0.04 2.12 2.06 1u2zA1 VAL 461 HG13 0.02 0.03 -0.12 -0.04 0.97 0.86 1u2zA1 VAL 461 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.86 1u2zA1 ASP 462 H 0.06 0.19 0.10 -0.55 8.40 8.21 1u2zA1 ASP 462 HA 0.02 0.06 0.24 -0.75 4.63 4.19 1u2zA1 ASP 462 HB2 0.01 0.23 -0.04 -0.04 2.71 2.86 1u2zA1 ASP 462 HB3 0.01 -0.00 0.19 -0.04 2.70 2.86 1u2zA1 ASN 463 H 0.07 0.20 -0.35 -0.55 8.53 7.91 1u2zA1 ASN 463 HA 0.05 0.17 0.68 -0.75 4.76 4.91 1u2zA1 ASN 463 HB2 0.11 0.29 -0.19 -0.04 2.88 3.05 1u2zA1 ASN 463 HB3 0.13 -0.00 0.08 -0.04 2.79 2.95 1u2zA1 ASN 463 HD21 0.15 -0.04 -0.10 -0.04 7.03 6.99 1u2zA1 ASN 463 HD22 0.12 0.48 -0.14 -0.04 7.74 8.15 1u2zA1 ASN 464 H 0.03 0.26 0.07 -0.55 8.53 8.33 1u2zA1 ASN 464 HA 0.00 0.11 0.34 -0.75 4.76 4.46 1u2zA1 ASN 464 HB2 0.01 0.01 0.09 -0.04 2.88 2.95 1u2zA1 ASN 464 HB3 -0.00 0.06 0.00 -0.04 2.79 2.81 1u2zA1 ASN 464 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1u2zA1 ASN 464 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1u2zA1 ARG 465 H 0.03 0.08 -0.16 -0.55 8.46 7.85 1u2zA1 ARG 465 HA -0.07 0.16 0.38 -0.75 4.34 4.06 1u2zA1 ARG 465 HB2 0.02 0.03 0.03 -0.04 1.90 1.94 1u2zA1 ARG 465 HB3 0.07 -0.06 -0.01 -0.04 1.80 1.76 1u2zA1 ARG 465 HG2 0.01 0.02 -0.13 -0.04 1.67 1.52 1u2zA1 ARG 465 HG3 -0.44 0.01 -0.25 -0.04 1.67 0.94 1u2zA1 ARG 465 HD2 -0.12 0.01 -0.02 -0.04 3.22 3.05 1u2zA1 ARG 465 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.10 1u2zA1 VAL 466 H 0.04 0.02 -0.25 -0.55 8.24 7.50 1u2zA1 VAL 466 HA -0.17 0.04 0.30 -0.75 4.13 3.54 1u2zA1 VAL 466 HB 0.09 0.11 0.13 -0.04 2.12 2.41 1u2zA1 VAL 466 HG13 0.04 0.02 -0.13 -0.04 0.97 0.86 1u2zA1 VAL 466 HG23 0.31 -0.04 0.01 -0.04 0.95 1.19 1u2zA1 ALA 467 H -0.01 0.52 -0.18 -0.55 8.40 8.18 1u2zA1 ALA 467 HA -0.03 0.05 0.36 -0.75 4.34 3.96 1u2zA1 ALA 467 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 1u2zA1 GLU 468 H -0.07 0.41 -0.26 -0.55 8.60 8.14 1u2zA1 GLU 468 HA -0.05 0.09 0.54 -0.75 4.29 4.11 1u2zA1 GLU 468 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.04 1u2zA1 GLU 468 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 1u2zA1 GLU 468 HG2 -0.11 0.05 0.16 -0.04 2.34 2.40 1u2zA1 GLU 468 HG3 -0.11 0.03 -0.26 -0.04 2.34 1.95 1u2zA1 LEU 469 H -0.16 0.36 -0.27 -0.55 8.37 7.76 1u2zA1 LEU 469 HA -0.13 0.12 0.61 -0.75 4.35 4.20 1u2zA1 LEU 469 HB2 -0.35 0.04 0.05 -0.04 1.64 1.34 1u2zA1 LEU 469 HB3 -0.25 -0.06 -0.11 -0.04 1.64 1.18 1u2zA1 LEU 469 HG -0.31 0.04 -0.09 -0.04 1.64 1.24 1u2zA1 LEU 469 HD13 -0.90 -0.04 -0.17 -0.04 0.93 -0.22 1u2zA1 LEU 469 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.58 1u2zA1 ILE 470 H -0.10 0.47 -0.05 -0.55 8.25 8.03 1u2zA1 ILE 470 HA -0.08 -0.08 0.27 -0.75 4.18 3.54 1u2zA1 ILE 470 HB -0.05 0.14 0.05 -0.04 1.89 1.99 1u2zA1 ILE 470 HG12 -0.06 0.25 0.00 -0.04 1.49 1.64 1u2zA1 ILE 470 HG13 -0.04 0.08 -0.03 -0.04 1.21 1.17 1u2zA1 ILE 470 HG23 -0.04 0.02 -0.32 -0.04 0.93 0.55 1u2zA1 ILE 470 HD13 -0.06 -0.06 -0.09 -0.04 0.88 0.63 1u2zA1 PRO 471 HA -0.03 0.17 0.36 -0.51 4.44 4.43 1u2zA1 PRO 471 HB2 -0.04 0.02 -0.06 -0.04 2.28 2.16 1u2zA1 PRO 471 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 1u2zA1 PRO 471 HG2 -0.04 -0.01 0.02 -0.04 2.03 1.96 1u2zA1 PRO 471 HG3 -0.03 0.03 0.01 -0.04 2.03 2.00 1u2zA1 PRO 471 HD2 -0.06 0.20 -0.55 -0.04 3.68 3.23 1u2zA1 PRO 471 HD3 -0.05 0.08 -0.03 -0.04 3.65 3.61 1u2zA1 GLN 472 H -0.06 0.50 -0.40 -0.55 8.47 7.96 1u2zA1 GLN 472 HA -0.03 0.21 1.00 -0.75 4.36 4.78 1u2zA1 GLN 472 HB2 -0.04 -0.05 0.12 -0.04 2.15 2.13 1u2zA1 GLN 472 HB3 -0.04 -0.04 -0.01 -0.04 2.02 1.88 1u2zA1 GLN 472 HG2 -0.07 0.10 0.08 -0.04 2.40 2.47 1u2zA1 GLN 472 HG3 -0.07 -0.01 -0.17 -0.04 2.39 2.10 1u2zA1 GLN 472 HE21 -0.05 -0.07 -0.05 -0.04 6.97 6.76 1u2zA1 GLN 472 HE22 -0.06 0.09 -0.02 -0.04 7.69 7.66 1u2zA1 CYS 473 H -0.06 0.42 -0.04 -0.55 8.50 8.27 1u2zA1 CYS 473 HA -0.05 -0.04 0.41 -0.75 4.58 4.14 1u2zA1 CYS 473 HB2 -0.06 0.12 0.05 -0.04 2.97 3.04 1u2zA1 CYS 473 HB3 -0.08 -0.04 -0.16 -0.04 2.97 2.65 1u2zA1 ASP 474 H -0.02 0.51 0.47 -0.55 8.40 8.81 1u2zA1 ASP 474 HA -0.01 0.18 0.83 -0.75 4.63 4.87 1u2zA1 ASP 474 HB2 -0.00 -0.05 0.24 -0.04 2.71 2.86 1u2zA1 ASP 474 HB3 -0.00 0.07 0.13 -0.04 2.70 2.86 1u2zA1 VAL 475 H -0.02 0.27 0.37 -0.55 8.24 8.31 1u2zA1 VAL 475 HA 0.01 0.39 1.02 -0.75 4.13 4.79 1u2zA1 VAL 475 HB 0.18 -0.11 0.14 -0.04 2.12 2.29 1u2zA1 VAL 475 HG13 0.14 -0.02 -0.15 -0.04 0.97 0.90 1u2zA1 VAL 475 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 1u2zA1 ILE 476 H -0.04 0.77 0.42 -0.55 8.25 8.85 1u2zA1 ILE 476 HA -0.28 0.19 1.11 -0.75 4.18 4.44 1u2zA1 ILE 476 HB -0.05 -0.01 0.09 -0.04 1.89 1.87 1u2zA1 ILE 476 HG12 -0.12 -0.01 -0.12 -0.04 1.49 1.20 1u2zA1 ILE 476 HG13 -0.07 0.01 -0.43 -0.04 1.21 0.67 1u2zA1 ILE 476 HG23 -0.10 -0.03 -0.15 -0.04 0.93 0.61 1u2zA1 ILE 476 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.70 1u2zA1 LEU 477 H -0.29 0.81 0.47 -0.55 8.37 8.81 1u2zA1 LEU 477 HA 0.04 0.23 1.08 -0.75 4.35 4.94 1u2zA1 LEU 477 HB2 0.21 0.06 -0.03 -0.04 1.64 1.83 1u2zA1 LEU 477 HB3 0.00 -0.02 0.15 -0.04 1.64 1.72 1u2zA1 LEU 477 HG 0.12 -0.08 -0.29 -0.04 1.64 1.35 1u2zA1 LEU 477 HD13 0.13 0.03 -0.08 -0.04 0.93 0.97 1u2zA1 LEU 477 HD23 0.31 -0.02 -0.10 -0.04 0.89 1.04 1u2zA1 VAL 478 H 0.04 0.66 0.25 -0.55 8.24 8.64 1u2zA1 VAL 478 HA 0.01 0.18 0.75 -0.75 4.13 4.32 1u2zA1 VAL 478 HB -0.06 0.04 -0.13 -0.04 2.12 1.93 1u2zA1 VAL 478 HG13 -0.01 0.01 0.04 -0.04 0.97 0.96 1u2zA1 VAL 478 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 1u2zA1 ASN 479 H 0.02 0.31 0.08 -0.55 8.53 8.40 1u2zA1 ASN 479 HA 0.03 0.05 0.74 -0.75 4.76 4.83 1u2zA1 ASN 479 HB2 0.14 0.02 0.08 -0.04 2.88 3.08 1u2zA1 ASN 479 HB3 0.05 0.11 0.26 -0.04 2.79 3.17 1u2zA1 ASN 479 HD21 -0.11 -0.02 -0.02 -0.04 7.03 6.84 1u2zA1 ASN 479 HD22 0.07 0.12 0.07 -0.04 7.74 7.96 1u2zA1 ASN 480 H -0.21 0.31 0.12 -0.55 8.53 8.20 1u2zA1 ASN 480 HA -2.06 0.14 0.61 -0.75 4.76 2.70 1u2zA1 ASN 480 HB2 -0.18 0.01 0.12 -0.04 2.88 2.78 1u2zA1 ASN 480 HB3 -0.36 0.04 -0.02 -0.04 2.79 2.42 1u2zA1 ASN 480 HD21 -0.04 0.42 -0.10 -0.04 7.03 7.26 1u2zA1 ASN 480 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.59 1u2zA1 PHE 481 H -0.11 0.09 -0.54 -0.55 8.34 7.24 1u2zA1 PHE 481 HA -0.13 0.08 0.25 -0.75 4.62 4.07 1u2zA1 PHE 481 HB2 -0.21 -0.05 0.04 -0.04 3.15 2.89 1u2zA1 PHE 481 HB3 -0.67 0.02 -0.00 -0.04 3.06 2.36 1u2zA1 PHE 481 HD2 -0.45 0.01 -0.10 -0.04 7.28 6.70 1u2zA1 PHE 481 HE2 -0.16 0.02 -0.02 -0.04 7.38 7.17 1u2zA1 PHE 481 HZ 0.07 0.01 -0.03 -0.04 7.32 7.33 1u2zA1 LEU 482 H -0.12 0.10 -0.25 -0.55 8.37 7.56 1u2zA1 LEU 482 HA -0.24 0.25 0.82 -0.75 4.35 4.43 1u2zA1 LEU 482 HB2 0.01 0.11 0.00 -0.04 1.64 1.72 1u2zA1 LEU 482 HB3 -0.05 -0.07 0.10 -0.04 1.64 1.59 1u2zA1 LEU 482 HG -0.13 -0.10 -0.16 -0.04 1.64 1.21 1u2zA1 LEU 482 HD13 -0.07 0.02 -0.04 -0.04 0.93 0.80 1u2zA1 LEU 482 HD23 -0.23 0.04 -0.12 -0.04 0.89 0.54 1u2zA1 PHE 483 H 0.08 0.23 -0.41 -0.55 8.34 7.68 1u2zA1 PHE 483 HA -0.08 -0.06 0.44 -0.75 4.62 4.17 1u2zA1 PHE 483 HB2 -0.02 0.19 0.09 -0.04 3.15 3.37 1u2zA1 PHE 483 HB3 -0.00 -0.04 -0.04 -0.04 3.06 2.93 1u2zA1 PHE 483 HD2 0.01 -0.03 -0.13 -0.04 7.28 7.09 1u2zA1 PHE 483 HE2 0.11 0.07 -0.00 -0.04 7.38 7.51 1u2zA1 PHE 483 HZ 0.25 0.02 -0.00 -0.04 7.32 7.55 1u2zA1 ASP 484 H -0.02 -0.03 0.18 -0.55 8.40 7.99 1u2zA1 ASP 484 HA 0.01 0.30 0.64 -0.75 4.63 4.83 1u2zA1 ASP 484 HB2 0.01 -0.02 0.19 -0.04 2.71 2.85 1u2zA1 ASP 484 HB3 0.01 0.10 0.13 -0.04 2.70 2.89 1u2zA1 GLU 485 H 0.01 0.21 0.15 -0.55 8.60 8.42 1u2zA1 GLU 485 HA 0.03 0.15 0.36 -0.75 4.29 4.07 1u2zA1 GLU 485 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 1u2zA1 GLU 485 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1u2zA1 GLU 485 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1u2zA1 GLU 485 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1u2zA1 ASP 486 H 0.00 0.08 -0.14 -0.55 8.40 7.79 1u2zA1 ASP 486 HA 0.00 0.14 0.39 -0.75 4.63 4.41 1u2zA1 ASP 486 HB2 -0.01 0.05 0.09 -0.04 2.71 2.81 1u2zA1 ASP 486 HB3 -0.03 -0.09 0.08 -0.04 2.70 2.62 1u2zA1 LEU 487 H -0.04 0.05 -0.17 -0.55 8.37 7.66 1u2zA1 LEU 487 HA -0.05 0.04 0.39 -0.75 4.35 3.98 1u2zA1 LEU 487 HB2 -0.23 -0.05 0.12 -0.04 1.64 1.44 1u2zA1 LEU 487 HB3 -0.13 0.08 0.12 -0.04 1.64 1.66 1u2zA1 LEU 487 HG -0.30 0.06 -0.19 -0.04 1.64 1.17 1u2zA1 LEU 487 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.81 1u2zA1 LEU 487 HD23 -1.22 -0.01 0.03 -0.04 0.89 -0.34 1u2zA1 ASN 488 H 0.07 0.57 -0.21 -0.55 8.53 8.41 1u2zA1 ASN 488 HA 0.19 -0.00 0.35 -0.75 4.76 4.54 1u2zA1 ASN 488 HB2 0.08 0.08 0.04 -0.04 2.88 3.03 1u2zA1 ASN 488 HB3 0.11 0.06 -0.03 -0.04 2.79 2.89 1u2zA1 ASN 488 HD21 0.07 0.16 -0.21 -0.04 7.03 7.00 1u2zA1 ASN 488 HD22 0.05 -0.10 -0.27 -0.04 7.74 7.39 1u2zA1 LYS 489 H 0.05 0.44 -0.36 -0.55 8.42 7.99 1u2zA1 LYS 489 HA 0.04 0.04 0.44 -0.75 4.32 4.09 1u2zA1 LYS 489 HB2 0.03 0.07 0.16 -0.04 1.87 2.09 1u2zA1 LYS 489 HB3 0.01 0.11 0.14 -0.04 1.79 2.02 1u2zA1 LYS 489 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.38 1u2zA1 LYS 489 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 1u2zA1 LYS 489 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1u2zA1 LYS 489 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1u2zA1 LYS 489 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1u2zA1 LYS 489 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.94 1u2zA1 LYS 490 H 0.04 0.37 -0.12 -0.55 8.42 8.15 1u2zA1 LYS 490 HA 0.03 0.03 0.44 -0.75 4.32 4.06 1u2zA1 LYS 490 HB2 0.06 0.12 0.20 -0.04 1.87 2.22 1u2zA1 LYS 490 HB3 0.09 -0.08 0.00 -0.04 1.79 1.76 1u2zA1 LYS 490 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1u2zA1 LYS 490 HG3 0.01 0.06 0.02 -0.04 1.46 1.50 1u2zA1 LYS 490 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.46 1u2zA1 LYS 490 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.54 1u2zA1 LYS 490 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.90 1u2zA1 LYS 490 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.90 1u2zA1 VAL 491 H 0.11 0.55 -0.13 -0.55 8.24 8.22 1u2zA1 VAL 491 HA 0.04 -0.02 0.35 -0.75 4.13 3.75 1u2zA1 VAL 491 HB 0.14 0.16 0.13 -0.04 2.12 2.51 1u2zA1 VAL 491 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.82 1u2zA1 VAL 491 HG23 0.23 0.02 -0.05 -0.04 0.95 1.11 1u2zA1 GLU 492 H 0.07 0.58 -0.22 -0.55 8.60 8.48 1u2zA1 GLU 492 HA 0.01 -0.00 0.28 -0.75 4.29 3.83 1u2zA1 GLU 492 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 1u2zA1 GLU 492 HB3 -0.08 0.23 0.20 -0.04 1.99 2.30 1u2zA1 GLU 492 HG2 -0.52 -0.02 -0.23 -0.04 2.34 1.54 1u2zA1 GLU 492 HG3 -1.67 -0.04 -0.03 -0.04 2.34 0.55 1u2zA1 LYS 493 H -0.03 0.44 -0.23 -0.55 8.42 8.04 1u2zA1 LYS 493 HA -0.09 0.00 0.41 -0.75 4.32 3.89 1u2zA1 LYS 493 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.91 1u2zA1 LYS 493 HB3 -0.01 0.11 0.17 -0.04 1.79 2.03 1u2zA1 LYS 493 HG2 -0.02 0.01 -0.20 -0.04 1.46 1.22 1u2zA1 LYS 493 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.40 1u2zA1 LYS 493 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1u2zA1 LYS 493 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.59 1u2zA1 LYS 493 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1u2zA1 LYS 493 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 1u2zA1 ILE 494 H 0.00 0.49 -0.13 -0.55 8.25 8.06 1u2zA1 ILE 494 HA -0.01 -0.02 0.37 -0.75 4.18 3.77 1u2zA1 ILE 494 HB -0.02 0.12 0.15 -0.04 1.89 2.10 1u2zA1 ILE 494 HG12 0.05 -0.07 0.06 -0.04 1.49 1.49 1u2zA1 ILE 494 HG13 0.06 0.13 0.08 -0.04 1.21 1.44 1u2zA1 ILE 494 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.67 1u2zA1 ILE 494 HD13 0.15 -0.06 -0.15 -0.04 0.88 0.77 1u2zA1 LEU 495 H -0.02 0.49 -0.28 -0.55 8.37 8.02 1u2zA1 LEU 495 HA -0.02 0.06 0.43 -0.75 4.35 4.07 1u2zA1 LEU 495 HB2 0.05 0.08 -0.00 -0.04 1.64 1.73 1u2zA1 LEU 495 HB3 0.05 -0.02 0.01 -0.04 1.64 1.64 1u2zA1 LEU 495 HG 0.01 0.13 -0.07 -0.04 1.64 1.67 1u2zA1 LEU 495 HD13 0.11 -0.03 -0.15 -0.04 0.93 0.82 1u2zA1 LEU 495 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 1u2zA1 GLN 496 H -0.06 0.42 -0.41 -0.55 8.47 7.89 1u2zA1 GLN 496 HA -0.06 -0.08 0.36 -0.75 4.36 3.83 1u2zA1 GLN 496 HB2 -0.05 0.11 0.10 -0.04 2.15 2.27 1u2zA1 GLN 496 HB3 -0.05 -0.03 0.05 -0.04 2.02 1.95 1u2zA1 GLN 496 HG2 -0.11 0.20 0.21 -0.04 2.40 2.66 1u2zA1 GLN 496 HG3 -0.09 -0.09 0.06 -0.04 2.39 2.24 1u2zA1 GLN 496 HE21 -0.50 -0.23 -0.01 -0.04 6.97 6.19 1u2zA1 GLN 496 HE22 -0.33 0.33 -0.14 -0.04 7.69 7.50 1u2zA1 THR 497 H -0.03 0.17 -0.37 -0.55 8.28 7.50 1u2zA1 THR 497 HA -0.02 0.22 0.82 -0.75 4.39 4.65 1u2zA1 THR 497 HB -0.03 0.00 0.12 -0.04 4.32 4.38 1u2zA1 THR 497 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.07 1u2zA1 ALA 498 H -0.02 0.38 -0.29 -0.55 8.40 7.93 1u2zA1 ALA 498 HA -0.02 0.07 0.21 -0.75 4.34 3.85 1u2zA1 ALA 498 HB3 -0.01 -0.02 -0.00 -0.04 1.41 1.34 1u2zA1 LYS 499 H -0.02 0.18 0.14 -0.55 8.42 8.17 1u2zA1 LYS 499 HA -0.01 0.11 0.67 -0.75 4.32 4.33 1u2zA1 LYS 499 HB2 -0.01 -0.11 0.17 -0.04 1.87 1.88 1u2zA1 LYS 499 HB3 -0.02 0.23 0.21 -0.04 1.79 2.17 1u2zA1 LYS 499 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 1u2zA1 LYS 499 HG3 -0.01 0.03 -0.26 -0.04 1.46 1.18 1u2zA1 LYS 499 HD2 -0.01 -0.10 0.04 -0.04 1.69 1.57 1u2zA1 LYS 499 HD3 -0.02 0.15 0.11 -0.04 1.68 1.88 1u2zA1 LYS 499 HE2 -0.02 0.25 -0.30 -0.04 2.99 2.88 1u2zA1 LYS 499 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1u2zA1 VAL 500 H -0.00 0.07 0.15 -0.55 8.24 7.91 1u2zA1 VAL 500 HA 0.00 0.12 0.32 -0.75 4.13 3.82 1u2zA1 VAL 500 HB 0.00 -0.04 0.13 -0.04 2.12 2.16 1u2zA1 VAL 500 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 1u2zA1 VAL 500 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1u2zA1 GLY 501 H 0.01 0.78 0.36 -0.55 8.43 9.03 1u2zA1 GLY 501 HA2 0.01 -0.07 0.40 -0.51 4.01 3.84 1u2zA1 GLY 501 HA3 0.00 0.12 0.75 -0.51 4.01 4.37 1u2zA1 CYS 502 H 0.00 0.45 -0.28 -0.55 8.50 8.12 1u2zA1 CYS 502 HA -0.00 0.18 0.50 -0.75 4.58 4.51 1u2zA1 CYS 502 HB2 -0.01 0.12 0.09 -0.04 2.97 3.13 1u2zA1 CYS 502 HB3 -0.00 -0.02 0.07 -0.04 2.97 2.97 1u2zA1 LYS 503 H 0.01 0.66 0.38 -0.55 8.42 8.92 1u2zA1 LYS 503 HA 0.03 0.22 1.04 -0.75 4.32 4.86 1u2zA1 LYS 503 HB2 0.04 -0.03 0.23 -0.04 1.87 2.07 1u2zA1 LYS 503 HB3 0.06 -0.10 -0.00 -0.04 1.79 1.71 1u2zA1 LYS 503 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.29 1u2zA1 LYS 503 HG3 0.03 0.20 0.12 -0.04 1.46 1.77 1u2zA1 LYS 503 HD2 0.04 0.01 0.10 -0.04 1.69 1.80 1u2zA1 LYS 503 HD3 0.06 -0.11 -0.04 -0.04 1.68 1.54 1u2zA1 LYS 503 HE2 0.03 0.06 0.01 -0.04 2.99 3.04 1u2zA1 LYS 503 HE3 0.03 0.06 0.01 -0.04 2.99 3.05 1u2zA1 ILE 504 H 0.04 0.74 0.33 -0.55 8.25 8.81 1u2zA1 ILE 504 HA 0.02 0.25 1.13 -0.75 4.18 4.82 1u2zA1 ILE 504 HB 0.02 -0.07 0.13 -0.04 1.89 1.92 1u2zA1 ILE 504 HG12 -0.00 -0.03 -0.14 -0.04 1.49 1.27 1u2zA1 ILE 504 HG13 0.01 0.02 -0.42 -0.04 1.21 0.78 1u2zA1 ILE 504 HG23 0.01 -0.03 -0.20 -0.04 0.93 0.67 1u2zA1 ILE 504 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.72 1u2zA1 ILE 505 H 0.06 0.76 0.45 -0.55 8.25 8.97 1u2zA1 ILE 505 HA 0.17 0.37 1.05 -0.75 4.18 5.02 1u2zA1 ILE 505 HB 0.11 -0.14 0.18 -0.04 1.89 2.00 1u2zA1 ILE 505 HG12 0.11 0.05 -0.07 -0.04 1.49 1.54 1u2zA1 ILE 505 HG13 0.11 -0.03 -0.23 -0.04 1.21 1.02 1u2zA1 ILE 505 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.90 1u2zA1 ILE 505 HD13 0.17 -0.00 -0.15 -0.04 0.88 0.85 1u2zA1 SER 506 H 0.25 0.64 0.37 -0.55 8.46 9.17 1u2zA1 SER 506 HA 0.12 0.27 0.83 -0.75 4.49 4.95 1u2zA1 SER 506 HB2 0.04 -0.12 0.13 -0.04 3.95 3.96 1u2zA1 SER 506 HB3 0.04 0.05 -0.18 -0.04 3.93 3.80 1u2zA1 LEU 507 H 0.14 0.03 0.25 -0.55 8.37 8.24 1u2zA1 LEU 507 HA 0.37 0.21 1.00 -0.75 4.35 5.17 1u2zA1 LEU 507 HB2 0.27 -0.18 0.10 -0.04 1.64 1.79 1u2zA1 LEU 507 HB3 0.47 0.09 0.12 -0.04 1.64 2.28 1u2zA1 LEU 507 HG 0.41 -0.09 0.01 -0.04 1.64 1.93 1u2zA1 LEU 507 HD13 0.21 0.04 0.03 -0.04 0.93 1.17 1u2zA1 LEU 507 HD23 0.28 0.03 -0.25 -0.04 0.89 0.92 1u2zA1 LYS 508 H 0.10 0.10 -0.03 -0.55 8.42 8.04 1u2zA1 LYS 508 HA 0.13 0.15 0.73 -0.75 4.32 4.58 1u2zA1 LYS 508 HB2 -0.04 -0.01 -0.08 -0.04 1.87 1.69 1u2zA1 LYS 508 HB3 -0.05 0.05 -0.01 -0.04 1.79 1.74 1u2zA1 LYS 508 HG2 0.07 -0.26 -0.43 -0.04 1.46 0.80 1u2zA1 LYS 508 HG3 -0.11 0.20 -0.08 -0.04 1.46 1.43 1u2zA1 LYS 508 HD2 0.07 -0.01 0.07 -0.04 1.69 1.78 1u2zA1 LYS 508 HD3 0.07 -0.00 -0.05 -0.04 1.68 1.66 1u2zA1 LYS 508 HE2 -0.15 0.02 0.00 -0.04 2.99 2.82 1u2zA1 LYS 508 HE3 -0.08 -0.05 0.02 -0.04 2.99 2.83 1u2zA1 SER 509 H -0.52 0.11 0.03 -0.55 8.46 7.53 1u2zA1 SER 509 HA -0.80 0.02 0.23 -0.75 4.49 3.19 1u2zA1 SER 509 HB2 -1.19 0.01 0.05 -0.04 3.95 2.78 1u2zA1 SER 509 HB3 -0.40 0.00 -0.05 -0.04 3.93 3.44 1u2zA1 LEU 510 H -0.33 0.10 0.05 -0.55 8.37 7.65 1u2zA1 LEU 510 HA -0.12 0.09 0.44 -0.75 4.35 4.01 1u2zA1 LEU 510 HB2 -0.55 -0.01 0.00 -0.04 1.64 1.04 1u2zA1 LEU 510 HB3 -0.23 0.00 -0.06 -0.04 1.64 1.31 1u2zA1 LEU 510 HG -0.13 -0.03 -0.06 -0.04 1.64 1.38 1u2zA1 LEU 510 HD13 -0.05 0.02 -0.12 -0.04 0.93 0.74 1u2zA1 LEU 510 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 1u2zA1 ARG 511 H -0.49 0.04 -0.08 -0.55 8.46 7.37 1u2zA1 ARG 511 HA -0.41 0.07 0.59 -0.75 4.34 3.84 1u2zA1 ARG 511 HB2 -0.48 -0.06 0.05 -0.04 1.90 1.36 1u2zA1 ARG 511 HB3 -0.30 0.18 -0.16 -0.04 1.80 1.48 1u2zA1 ARG 511 HG2 -0.94 -0.08 -0.04 -0.04 1.67 0.57 1u2zA1 ARG 511 HG3 -1.00 0.00 -0.04 -0.04 1.67 0.59 1u2zA1 ARG 511 HD2 -1.29 -0.07 -0.09 -0.04 3.22 1.72 1u2zA1 ARG 511 HD3 -0.77 0.22 -0.08 -0.04 3.22 2.55 1u2zA1 SER 512 H 0.09 0.10 0.06 -0.55 8.46 8.17 1u2zA1 SER 512 HA -0.00 0.05 0.26 -0.75 4.49 4.05 1u2zA1 SER 512 HB2 0.10 0.06 0.06 -0.04 3.95 4.13 1u2zA1 SER 512 HB3 0.16 0.00 -0.03 -0.04 3.93 4.02 1u2zA1 LEU 513 H -0.01 0.11 0.13 -0.55 8.37 8.06 1u2zA1 LEU 513 HA -0.01 0.16 0.38 -0.75 4.35 4.12 1u2zA1 LEU 513 HB2 -0.00 -0.02 0.13 -0.04 1.64 1.70 1u2zA1 LEU 513 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 1u2zA1 LEU 513 HG 0.02 -0.02 0.02 -0.04 1.64 1.61 1u2zA1 LEU 513 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1u2zA1 LEU 513 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 1u2zA1 THR 514 H 0.04 -0.06 -0.52 -0.55 8.28 7.19 1u2zA1 THR 514 HA 0.04 0.29 0.75 -0.75 4.39 4.72 1u2zA1 THR 514 HB 0.02 0.03 0.12 -0.04 4.32 4.45 1u2zA1 THR 514 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.07 1u2zA1 TYR 515 H 0.15 0.50 -0.46 -0.55 8.29 7.93 1u2zA1 TYR 515 HA 0.02 -0.06 0.42 -0.75 4.56 4.19 1u2zA1 TYR 515 HB2 0.00 -0.13 0.02 -0.04 3.06 2.91 1u2zA1 TYR 515 HB3 -0.02 0.11 0.04 -0.04 2.98 3.06 1u2zA1 TYR 515 HD2 0.06 -0.02 -0.19 -0.04 7.15 6.95 1u2zA1 TYR 515 HE2 0.08 -0.01 -0.18 -0.04 6.85 6.70 1u2zA1 GLN 516 H -0.22 0.13 0.20 -0.55 8.47 8.04 1u2zA1 GLN 516 HA -0.01 0.31 0.96 -0.75 4.36 4.87 1u2zA1 GLN 516 HB2 -0.01 0.01 -0.08 -0.04 2.15 2.03 1u2zA1 GLN 516 HB3 -0.05 -0.13 0.06 -0.04 2.02 1.85 1u2zA1 GLN 516 HG2 -0.00 0.21 0.00 -0.04 2.40 2.57 1u2zA1 GLN 516 HG3 0.02 0.08 -0.07 -0.04 2.39 2.38 1u2zA1 GLN 516 HE21 0.03 -0.11 -0.01 -0.04 6.97 6.84 1u2zA1 GLN 516 HE22 0.00 0.05 -0.15 -0.04 7.69 7.55 1u2zA1 ILE 517 H -0.08 0.48 0.09 -0.55 8.25 8.19 1u2zA1 ILE 517 HA -0.17 -0.07 0.30 -0.75 4.18 3.50 1u2zA1 ILE 517 HB -0.25 0.00 -0.05 -0.04 1.89 1.56 1u2zA1 ILE 517 HG12 -0.03 -0.02 -0.06 -0.04 1.49 1.34 1u2zA1 ILE 517 HG13 -0.12 0.05 -0.06 -0.04 1.21 1.04 1u2zA1 ILE 517 HG23 -0.11 0.01 -0.14 -0.04 0.93 0.65 1u2zA1 ILE 517 HD13 -0.68 0.01 -0.07 -0.04 0.88 0.11 1u2zA1 ASN 518 H -0.05 -0.05 0.03 -0.55 8.53 7.92 1u2zA1 ASN 518 HA 0.07 0.25 0.74 -0.75 4.76 5.07 1u2zA1 ASN 518 HB2 0.11 -0.14 0.24 -0.04 2.88 3.06 1u2zA1 ASN 518 HB3 0.04 0.19 -0.00 -0.04 2.79 2.97 1u2zA1 ASN 518 HD21 -0.04 -0.03 0.00 -0.04 7.03 6.92 1u2zA1 ASN 518 HD22 -0.04 0.15 -0.01 -0.04 7.74 7.80 1u2zA1 PHE 519 H 0.11 0.12 0.19 -0.55 8.34 8.21 1u2zA1 PHE 519 HA -0.09 0.32 1.09 -0.75 4.62 5.19 1u2zA1 PHE 519 HB2 -0.15 0.02 0.00 -0.04 3.15 2.98 1u2zA1 PHE 519 HB3 -0.52 0.01 0.04 -0.04 3.06 2.55 1u2zA1 PHE 519 HD2 -0.24 0.02 -0.01 -0.04 7.28 7.01 1u2zA1 PHE 519 HE2 -0.07 0.02 0.02 -0.04 7.38 7.30 1u2zA1 PHE 519 HZ -0.05 0.02 0.02 -0.04 7.32 7.26 1u2zA1 TYR 520 H 0.10 0.04 0.11 -0.55 8.29 7.99 1u2zA1 TYR 520 HA -0.07 0.27 0.83 -0.75 4.56 4.84 1u2zA1 TYR 520 HB2 -0.01 0.00 0.06 -0.04 3.06 3.08 1u2zA1 TYR 520 HB3 -0.01 0.05 0.16 -0.04 2.98 3.14 1u2zA1 TYR 520 HD2 0.04 -0.00 0.05 -0.04 7.15 7.19 1u2zA1 TYR 520 HE2 0.07 0.03 0.00 -0.04 6.85 6.90 1u2zA1 ASN 521 H -0.02 0.04 -0.30 -0.55 8.53 7.70 1u2zA1 ASN 521 HA 0.01 0.22 0.79 -0.75 4.76 5.02 1u2zA1 ASN 521 HB2 0.12 0.02 0.11 -0.04 2.88 3.09 1u2zA1 ASN 521 HB3 0.03 0.05 -0.13 -0.04 2.79 2.69 1u2zA1 ASN 521 HD21 -0.36 0.24 -0.03 -0.04 7.03 6.84 1u2zA1 ASN 521 HD22 -0.45 0.02 -0.09 -0.04 7.74 7.18 1u2zA1 VAL 522 H -0.13 0.18 -0.23 -0.55 8.24 7.51 1u2zA1 VAL 522 HA -0.03 0.12 0.32 -0.75 4.13 3.78 1u2zA1 VAL 522 HB -0.18 0.04 0.08 -0.04 2.12 2.01 1u2zA1 VAL 522 HG13 -0.22 0.01 -0.09 -0.04 0.97 0.63 1u2zA1 VAL 522 HG23 -0.03 0.02 -0.00 -0.04 0.95 0.90 1u2zA1 GLU 523 H -0.05 -0.03 -0.37 -0.55 8.60 7.60 1u2zA1 GLU 523 HA -0.02 0.29 0.83 -0.75 4.29 4.63 1u2zA1 GLU 523 HB2 -0.04 -0.04 -0.06 -0.04 2.09 1.91 1u2zA1 GLU 523 HB3 -0.03 0.06 0.04 -0.04 1.99 2.02 1u2zA1 GLU 523 HG2 -0.04 0.09 -0.12 -0.04 2.34 2.22 1u2zA1 GLU 523 HG3 -0.08 -0.12 -0.17 -0.04 2.34 1.93 1u2zA1 ASN 524 H -0.00 0.07 -0.25 -0.55 8.53 7.80 1u2zA1 ASN 524 HA -0.07 0.05 0.37 -0.75 4.76 4.36 1u2zA1 ASN 524 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 1u2zA1 ASN 524 HB3 0.11 0.06 0.04 -0.04 2.79 2.97 1u2zA1 ASN 524 HD21 -0.47 0.02 -0.03 -0.04 7.03 6.50 1u2zA1 ASN 524 HD22 -0.07 0.01 0.01 -0.04 7.74 7.64 1u2zA1 ILE 525 H -0.08 0.17 0.17 -0.55 8.25 7.95 1u2zA1 ILE 525 HA 0.01 0.19 0.34 -0.75 4.18 3.97 1u2zA1 ILE 525 HB -0.02 0.18 0.16 -0.04 1.89 2.17 1u2zA1 ILE 525 HG12 0.05 -0.11 -0.13 -0.04 1.49 1.25 1u2zA1 ILE 525 HG13 0.02 0.04 0.02 -0.04 1.21 1.25 1u2zA1 ILE 525 HG23 0.05 -0.00 -0.26 -0.04 0.93 0.68 1u2zA1 ILE 525 HD13 0.01 0.08 -0.11 -0.04 0.88 0.82 1u2zA1 PHE 526 H 0.03 0.00 -0.41 -0.55 8.34 7.40 1u2zA1 PHE 526 HA -0.17 0.07 0.23 -0.75 4.62 3.99 1u2zA1 PHE 526 HB2 -0.25 -0.04 -0.08 -0.04 3.15 2.75 1u2zA1 PHE 526 HB3 -0.78 0.02 -0.09 -0.04 3.06 2.17 1u2zA1 PHE 526 HD2 -0.18 -0.01 -0.14 -0.04 7.28 6.91 1u2zA1 PHE 526 HE2 -0.05 0.05 -0.10 -0.04 7.38 7.24 1u2zA1 PHE 526 HZ -0.04 0.01 -0.10 -0.04 7.32 7.15 1u2zA1 ASN 527 H 0.07 0.47 -0.60 -0.55 8.53 7.92 1u2zA1 ASN 527 HA 0.05 0.02 0.35 -0.75 4.76 4.43 1u2zA1 ASN 527 HB2 0.02 0.17 -0.07 -0.04 2.88 2.95 1u2zA1 ASN 527 HB3 -0.02 -0.11 0.01 -0.04 2.79 2.62 1u2zA1 ASN 527 HD21 0.04 0.39 0.11 -0.04 7.03 7.53 1u2zA1 ASN 527 HD22 0.01 0.16 -0.17 -0.04 7.74 7.71 1u2zA1 ARG 528 H 0.01 0.54 -0.31 -0.55 8.46 8.15 1u2zA1 ARG 528 HA -0.01 0.09 0.96 -0.75 4.34 4.63 1u2zA1 ARG 528 HB2 0.01 0.14 0.02 -0.04 1.90 2.03 1u2zA1 ARG 528 HB3 0.01 -0.15 -0.39 -0.04 1.80 1.23 1u2zA1 ARG 528 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.57 1u2zA1 ARG 528 HG3 0.01 0.01 -0.00 -0.04 1.67 1.65 1u2zA1 ARG 528 HD2 0.01 0.22 -0.12 -0.04 3.22 3.29 1u2zA1 ARG 528 HD3 0.01 -0.14 -0.18 -0.04 3.22 2.87 1u2zA1 LEU 529 H -0.04 0.29 -0.32 -0.55 8.37 7.76 1u2zA1 LEU 529 HA -0.02 0.31 0.66 -0.75 4.35 4.55 1u2zA1 LEU 529 HB2 -0.01 0.10 -0.14 -0.04 1.64 1.56 1u2zA1 LEU 529 HB3 -0.11 0.11 0.10 -0.04 1.64 1.69 1u2zA1 LEU 529 HG -0.09 -0.01 -0.29 -0.04 1.64 1.20 1u2zA1 LEU 529 HD13 0.01 0.01 -0.31 -0.04 0.93 0.59 1u2zA1 LEU 529 HD23 -0.35 -0.05 -0.11 -0.04 0.89 0.34 1u2zA1 LYS 530 H -0.01 0.73 0.35 -0.55 8.42 8.94 1u2zA1 LYS 530 HA -0.02 0.08 0.78 -0.75 4.32 4.40 1u2zA1 LYS 530 HB2 0.00 0.00 0.08 -0.04 1.87 1.91 1u2zA1 LYS 530 HB3 0.01 -0.00 0.22 -0.04 1.79 1.98 1u2zA1 LYS 530 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.24 1u2zA1 LYS 530 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.38 1u2zA1 LYS 530 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1u2zA1 LYS 530 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1u2zA1 LYS 530 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1u2zA1 LYS 530 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 1u2zA1 VAL 531 H -0.03 0.20 0.18 -0.55 8.24 8.04 1u2zA1 VAL 531 HA 0.01 0.21 1.03 -0.75 4.13 4.63 1u2zA1 VAL 531 HB -0.03 0.02 0.11 -0.04 2.12 2.17 1u2zA1 VAL 531 HG13 0.06 -0.03 -0.18 -0.04 0.97 0.78 1u2zA1 VAL 531 HG23 -0.14 0.03 -0.14 -0.04 0.95 0.67 1u2zA1 GLN 532 H 0.05 0.50 0.26 -0.55 8.47 8.73 1u2zA1 GLN 532 HA -0.15 0.12 0.97 -0.75 4.36 4.55 1u2zA1 GLN 532 HB2 0.04 0.07 0.19 -0.04 2.15 2.41 1u2zA1 GLN 532 HB3 -0.38 0.04 0.02 -0.04 2.02 1.66 1u2zA1 GLN 532 HG2 -0.07 0.00 -0.03 -0.04 2.40 2.26 1u2zA1 GLN 532 HG3 -0.01 -0.06 -0.41 -0.04 2.39 1.88 1u2zA1 GLN 532 HE21 0.07 0.01 -0.02 -0.04 6.97 7.00 1u2zA1 GLN 532 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1u2zA1 ARG 533 H -0.33 0.15 0.16 -0.55 8.46 7.89 1u2zA1 ARG 533 HA -0.73 0.21 0.83 -0.75 4.34 3.89 1u2zA1 ARG 533 HB2 -0.25 -0.03 -0.01 -0.04 1.90 1.57 1u2zA1 ARG 533 HB3 -0.31 -0.01 0.04 -0.04 1.80 1.48 1u2zA1 ARG 533 HG2 -0.50 0.07 -0.09 -0.04 1.67 1.11 1u2zA1 ARG 533 HG3 -1.16 -0.03 -0.14 -0.04 1.67 0.31 1u2zA1 ARG 533 HD2 -0.09 -0.04 -0.09 -0.04 3.22 2.97 1u2zA1 ARG 533 HD3 -0.13 0.00 -0.07 -0.04 3.22 2.98 1u2zA1 TYR 534 H -0.59 0.51 0.34 -0.55 8.29 8.01 1u2zA1 TYR 534 HA -0.27 0.12 0.77 -0.75 4.56 4.44 1u2zA1 TYR 534 HB2 -1.67 -0.03 -0.06 -0.04 3.06 1.26 1u2zA1 TYR 534 HB3 -0.40 0.05 0.01 -0.04 2.98 2.59 1u2zA1 TYR 534 HD2 -0.31 -0.02 -0.11 -0.04 7.15 6.67 1u2zA1 TYR 534 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 1u2zA1 ASP 535 H -0.00 0.14 0.13 -0.55 8.40 8.12 1u2zA1 ASP 535 HA -0.04 0.15 0.76 -0.75 4.63 4.75 1u2zA1 ASP 535 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 1u2zA1 ASP 535 HB3 -0.01 0.10 0.00 -0.04 2.70 2.75 1u2zA1 LEU 536 H 0.01 0.57 -0.01 -0.55 8.37 8.40 1u2zA1 LEU 536 HA 0.08 0.01 0.46 -0.75 4.35 4.15 1u2zA1 LEU 536 HB2 -0.08 0.15 -0.23 -0.04 1.64 1.43 1u2zA1 LEU 536 HB3 -0.24 0.09 -0.14 -0.04 1.64 1.30 1u2zA1 LEU 536 HG 0.03 -0.07 -0.36 -0.04 1.64 1.20 1u2zA1 LEU 536 HD13 -0.26 -0.03 -0.04 -0.04 0.93 0.55 1u2zA1 LEU 536 HD23 -0.67 -0.02 -0.13 -0.04 0.89 0.03 1u2zA1 LYS 537 H -0.05 0.07 0.08 -0.55 8.42 7.96 1u2zA1 LYS 537 HA -0.05 0.07 0.47 -0.75 4.32 4.06 1u2zA1 LYS 537 HB2 -0.05 -0.01 -0.02 -0.04 1.87 1.75 1u2zA1 LYS 537 HB3 -0.05 -0.00 0.07 -0.04 1.79 1.77 1u2zA1 LYS 537 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1u2zA1 LYS 537 HG3 0.06 0.04 0.00 -0.04 1.46 1.51 1u2zA1 LYS 537 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 1u2zA1 LYS 537 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1u2zA1 LYS 537 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1u2zA1 LYS 537 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1u2zA1 GLU 538 H -0.11 0.07 0.12 -0.55 8.60 8.13 1u2zA1 GLU 538 HA -0.27 0.11 0.55 -0.75 4.29 3.93 1u2zA1 GLU 538 HB2 -0.14 -0.03 0.13 -0.04 2.09 2.01 1u2zA1 GLU 538 HB3 -0.31 0.06 0.03 -0.04 1.99 1.73 1u2zA1 GLU 538 HG2 -0.11 -0.03 0.09 -0.04 2.34 2.25 1u2zA1 GLU 538 HG3 -0.17 0.01 0.03 -0.04 2.34 2.17 1u2zA1 ASP 539 H -0.34 0.86 0.41 -0.55 8.40 8.77 1u2zA1 ASP 539 HA -0.24 0.14 0.46 -0.75 4.63 4.23 1u2zA1 ASP 539 HB2 -0.14 0.09 -0.16 -0.04 2.71 2.47 1u2zA1 ASP 539 HB3 -0.13 -0.04 0.17 -0.04 2.70 2.67 1u2zA1 SER 540 H -0.37 0.19 -0.04 -0.55 8.46 7.70 1u2zA1 SER 540 HA -0.24 0.07 0.69 -0.75 4.49 4.26 1u2zA1 SER 540 HB2 -0.63 0.04 0.01 -0.04 3.95 3.33 1u2zA1 SER 540 HB3 -1.11 -0.11 0.01 -0.04 3.93 2.68 1u2zA1 VAL 541 H -0.58 0.23 0.11 -0.55 8.24 7.45 1u2zA1 VAL 541 HA -0.57 0.19 1.02 -0.75 4.13 4.02 1u2zA1 VAL 541 HB -2.59 -0.08 0.10 -0.04 2.12 -0.50 1u2zA1 VAL 541 HG13 -0.79 -0.01 -0.17 -0.04 0.97 -0.04 1u2zA1 VAL 541 HG23 -1.48 -0.02 -0.07 -0.04 0.95 -0.66 1u2zA1 SER 542 H -0.45 0.45 0.28 -0.55 8.46 8.19 1u2zA1 SER 542 HA -0.19 0.20 0.46 -0.75 4.49 4.21 1u2zA1 SER 542 HB2 0.01 0.08 0.08 -0.04 3.95 4.09 1u2zA1 SER 542 HB3 -0.07 0.02 0.09 -0.04 3.93 3.93 1u2zA1 TRP 543 H -0.59 0.01 -0.14 -0.55 7.97 6.70 1u2zA1 TRP 543 HA -0.03 0.21 0.65 -0.75 4.62 4.70 1u2zA1 TRP 543 HB2 -0.03 0.04 0.11 -0.04 3.23 3.31 1u2zA1 TRP 543 HB3 -0.06 -0.02 0.05 -0.04 3.23 3.16 1u2zA1 TRP 543 HD1 -0.22 0.03 -0.25 -0.04 7.22 6.75 1u2zA1 TRP 543 HE1 -1.26 0.03 -0.08 -0.04 10.20 8.86 1u2zA1 TRP 543 HE3 -0.15 -0.06 0.06 -0.04 7.59 7.40 1u2zA1 TRP 543 HZ2 -0.65 0.05 -0.03 -0.04 7.44 6.77 1u2zA1 TRP 543 HZ3 -0.15 -0.07 -0.27 -0.04 7.13 6.60 1u2zA1 TRP 543 HH2 -0.16 -0.03 -0.09 -0.04 7.19 6.87 1u2zA1 THR 544 H -0.45 0.32 -0.33 -0.55 8.28 7.27 1u2zA1 THR 544 HA 0.00 0.11 0.55 -0.75 4.39 4.29 1u2zA1 THR 544 HB 0.08 0.05 -0.26 -0.04 4.32 4.16 1u2zA1 THR 544 HG23 -0.37 -0.03 -0.29 -0.04 1.22 0.49 1u2zA1 HIS 545 H 0.06 0.12 0.15 -0.55 8.41 8.20 1u2zA1 HIS 545 HA -0.12 0.13 0.62 -0.75 4.63 4.50 1u2zA1 HIS 545 HB2 -0.05 0.05 0.11 -0.04 3.26 3.32 1u2zA1 HIS 545 HB3 -0.04 -0.04 0.18 -0.04 3.20 3.25 1u2zA1 HIS 545 HD2 -0.03 -0.02 -0.08 -0.04 6.97 6.79 1u2zA1 HIS 545 HE1 -0.05 0.04 -0.02 -0.04 7.75 7.68 1u2zA1 SER 546 H -0.01 0.13 0.12 -0.55 8.46 8.16 1u2zA1 SER 546 HA -0.21 0.21 0.77 -0.75 4.49 4.50 1u2zA1 SER 546 HB2 -0.08 -0.03 0.11 -0.04 3.95 3.91 1u2zA1 SER 546 HB3 -0.19 0.03 -0.11 -0.04 3.93 3.62 1u2zA1 GLY 547 H -0.07 0.14 0.08 -0.55 8.43 8.04 1u2zA1 GLY 547 HA2 -0.02 0.04 0.38 -0.51 4.01 3.90 1u2zA1 GLY 547 HA3 -0.00 0.07 0.56 -0.51 4.01 4.13 1u2zA1 GLY 548 H 0.03 0.05 0.16 -0.55 8.43 8.13 1u2zA1 GLY 548 HA2 0.10 0.01 0.39 -0.51 4.01 4.01 1u2zA1 GLY 548 HA3 0.03 0.17 0.62 -0.51 4.01 4.32 1u2zA1 GLU 549 H 0.13 0.31 0.29 -0.55 8.60 8.78 1u2zA1 GLU 549 HA 0.02 0.08 0.79 -0.75 4.29 4.43 1u2zA1 GLU 549 HB2 -0.24 0.08 0.11 -0.04 2.09 2.00 1u2zA1 GLU 549 HB3 -0.06 -0.01 -0.07 -0.04 1.99 1.80 1u2zA1 GLU 549 HG2 0.10 -0.16 -0.06 -0.04 2.34 2.17 1u2zA1 GLU 549 HG3 0.13 0.10 -0.13 -0.04 2.34 2.40 1u2zA1 TYR 550 H -0.24 0.59 0.32 -0.55 8.29 8.41 1u2zA1 TYR 550 HA 0.21 0.13 0.88 -0.75 4.56 5.03 1u2zA1 TYR 550 HB2 0.30 0.08 0.16 -0.04 3.06 3.56 1u2zA1 TYR 550 HB3 0.13 -0.03 -0.17 -0.04 2.98 2.87 1u2zA1 TYR 550 HD2 0.13 0.01 -0.33 -0.04 7.15 6.92 1u2zA1 TYR 550 HE2 0.01 0.10 -0.18 -0.04 6.85 6.74 1u2zA1 TYR 551 H 0.49 0.78 0.48 -0.55 8.29 9.49 1u2zA1 TYR 551 HA 0.06 0.37 1.28 -0.75 4.56 5.51 1u2zA1 TYR 551 HB2 0.06 -0.07 -0.27 -0.04 3.06 2.75 1u2zA1 TYR 551 HB3 0.01 0.02 -0.01 -0.04 2.98 2.96 1u2zA1 TYR 551 HD2 0.01 0.03 2.86 -0.04 7.15 10.01 1u2zA1 TYR 551 HE2 -0.00 0.07 -0.12 -0.04 6.85 6.75 1u2zA1 ILE 552 H 0.23 0.58 0.31 -0.55 8.25 8.81 1u2zA1 ILE 552 HA 0.19 0.28 0.96 -0.75 4.18 4.85 1u2zA1 ILE 552 HB 0.34 -0.02 0.15 -0.04 1.89 2.32 1u2zA1 ILE 552 HG12 0.21 0.02 -0.07 -0.04 1.49 1.61 1u2zA1 ILE 552 HG13 0.37 -0.10 -0.37 -0.04 1.21 1.06 1u2zA1 ILE 552 HG23 0.12 0.01 -0.20 -0.04 0.93 0.82 1u2zA1 ILE 552 HD13 0.05 0.01 -0.12 -0.04 0.88 0.77 1u2zA1 SER 553 H 0.08 0.72 0.30 -0.55 8.46 9.01 1u2zA1 SER 553 HA 0.03 0.39 1.08 -0.75 4.49 5.24 1u2zA1 SER 553 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.98 1u2zA1 SER 553 HB3 -0.06 0.04 -0.11 -0.04 3.93 3.75 1u2zA1 THR 554 H 0.02 0.61 0.34 -0.55 8.28 8.71 1u2zA1 THR 554 HA 0.02 0.34 0.99 -0.75 4.39 4.99 1u2zA1 THR 554 HB 0.02 -0.12 0.12 -0.04 4.32 4.30 1u2zA1 THR 554 HG23 0.02 0.05 -0.14 -0.04 1.22 1.11 1u2zA1 VAL 555 H 0.01 0.71 0.19 -0.55 8.24 8.60 1u2zA1 VAL 555 HA 0.01 0.06 0.61 -0.75 4.13 4.06 1u2zA1 VAL 555 HB 0.01 0.01 0.22 -0.04 2.12 2.31 1u2zA1 VAL 555 HG13 0.01 0.01 -0.33 -0.04 0.97 0.62 1u2zA1 VAL 555 HG23 0.01 0.00 -0.13 -0.04 0.95 0.80 1u2zA1 MET 556 H 0.01 0.84 0.45 -0.55 8.47 9.22 1u2zA1 MET 556 HA 0.01 0.03 0.79 -0.75 4.52 4.60 1u2zA1 MET 556 HB2 0.01 0.24 0.08 -0.04 2.15 2.44 1u2zA1 MET 556 HB3 0.01 -0.19 0.10 -0.04 2.03 1.91 1u2zA1 MET 556 HG2 0.00 0.09 0.08 -0.04 2.63 2.76 1u2zA1 MET 556 HG3 0.01 -0.08 -0.06 -0.04 2.56 2.39 1u2zA1 MET 556 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 1u2zA1 GLU 557 H 0.01 0.06 0.18 -0.55 8.60 8.30 1u2zA1 GLU 557 HA 0.01 0.11 0.47 -0.75 4.29 4.12 1u2zA1 GLU 557 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 1u2zA1 GLU 557 HB3 0.01 -0.07 0.17 -0.04 1.99 2.06 1u2zA1 GLU 557 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 1u2zA1 GLU 557 HG3 0.01 -0.02 -0.23 -0.04 2.34 2.07 1u2zA1 ASP 558 H 0.02 0.00 -0.01 -0.55 8.40 7.87 1u2zA1 ASP 558 HA 0.03 0.22 0.87 -0.75 4.63 4.99 1u2zA1 ASP 558 HB2 0.04 -0.05 0.14 -0.04 2.71 2.80 1u2zA1 ASP 558 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69 1u2zA1 VAL 559 H 0.05 0.05 0.10 -0.55 8.24 7.90 1u2zA1 VAL 559 HA 0.01 0.22 0.42 -0.75 4.13 4.03 1u2zA1 VAL 559 HB 0.11 -0.07 -0.00 -0.04 2.12 2.11 1u2zA1 VAL 559 HG13 -0.13 0.03 -0.13 -0.04 0.97 0.69 1u2zA1 VAL 559 HG23 0.04 0.01 -0.05 -0.04 0.95 0.90 1u2zA1 ASP 560 H -0.03 0.54 0.22 -0.55 8.40 8.58 1u2zA1 ASP 560 HA 0.03 0.10 0.79 -0.75 4.63 4.79 1u2zA1 ASP 560 HB2 -0.00 0.09 0.04 -0.04 2.71 2.79 1u2zA1 ASP 560 HB3 -0.02 0.12 0.23 -0.04 2.70 2.99 1u2zA1 GLU 561 H 0.10 0.27 0.13 -0.55 8.60 8.55 1u2zA1 GLU 561 HA 0.45 0.05 0.32 -0.75 4.29 4.36 1u2zA1 GLU 561 HB2 0.11 -0.01 0.05 -0.04 2.09 2.20 1u2zA1 GLU 561 HB3 0.17 0.05 0.05 -0.04 1.99 2.22 1u2zA1 GLU 561 HG2 0.10 0.03 0.11 -0.04 2.34 2.55 1u2zA1 GLU 561 HG3 0.08 0.01 0.04 -0.04 2.34 2.44 1u2zA1 SER 562 H 0.06 0.03 -0.36 -0.55 8.46 7.65 1u2zA1 SER 562 HA 0.07 0.06 0.34 -0.75 4.49 4.20 1u2zA1 SER 562 HB2 0.03 -0.04 0.08 -0.04 3.95 3.98 1u2zA1 SER 562 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.89 1u2zA1 LEU 563 H -0.01 0.54 -0.46 -0.55 8.37 7.90 1u2zA1 LEU 563 HA 0.03 0.17 0.74 -0.75 4.35 4.54 1u2zA1 LEU 563 HB2 -0.16 0.08 0.11 -0.04 1.64 1.63 1u2zA1 LEU 563 HB3 0.01 -0.20 0.11 -0.04 1.64 1.52 1u2zA1 LEU 563 HG -0.01 -0.05 0.03 -0.04 1.64 1.57 1u2zA1 LEU 563 HD13 0.04 0.01 0.06 -0.04 0.93 1.00 1u2zA1 LEU 563 HD23 0.07 0.05 -0.04 -0.04 0.89 0.94 1u2zA1 PHE 564 H 0.12 0.42 -0.01 -0.55 8.34 8.32 1u2zA1 PHE 564 HA 0.03 -0.02 0.53 -0.75 4.62 4.41 1u2zA1 PHE 564 HB2 0.02 0.13 0.10 -0.04 3.15 3.36 1u2zA1 PHE 564 HB3 0.02 0.06 0.02 -0.04 3.06 3.12 1u2zA1 PHE 564 HD2 0.03 0.01 0.06 -0.04 7.28 7.34 1u2zA1 PHE 564 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.27 1u2zA1 PHE 564 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 1u2zA1 SER 565 H 0.19 0.05 0.15 -0.55 8.46 8.31 1u2zA1 SER 565 HA 0.07 0.16 0.48 -0.75 4.49 4.45 1u2zA1 SER 565 HB2 0.05 -0.02 0.11 -0.04 3.95 4.04 1u2zA1 SER 565 HB3 0.06 0.07 0.12 -0.04 3.93 4.14 1u2zA1 PRO 566 HA 0.04 0.11 0.34 -0.51 4.44 4.42 1u2zA1 PRO 566 HB2 0.02 -0.06 0.06 -0.04 2.28 2.26 1u2zA1 PRO 566 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1u2zA1 PRO 566 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1u2zA1 PRO 566 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 1u2zA1 PRO 566 HD2 0.03 0.02 0.17 -0.04 3.68 3.87 1u2zA1 PRO 566 HD3 0.04 0.20 0.21 -0.04 3.65 4.07 1u2zA1 ALA 567 H 0.02 0.03 -0.31 -0.55 8.40 7.60 1u2zA1 ALA 567 HA -0.00 0.09 0.18 -0.75 4.34 3.86 1u2zA1 ALA 567 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 1u2zA1 ARG 574 HA -0.08 -0.02 -0.02 -0.75 4.34 3.46 1u2zA1 ARG 574 HB2 -0.01 -0.01 -0.03 -0.04 1.90 1.80 1u2zA1 ARG 574 HB3 -0.04 0.04 -0.02 -0.04 1.80 1.73 1u2zA1 ARG 574 HG2 -0.16 -0.01 -0.03 -0.04 1.67 1.43 1u2zA1 ARG 574 HG3 -0.12 -0.02 -0.05 -0.04 1.67 1.44 1u2zA1 ARG 574 HD2 -0.32 0.01 -0.05 -0.04 3.22 2.81 1u2zA1 ARG 574 HD3 -0.46 0.02 -0.04 -0.04 3.22 2.70 1u2zA1 VAL 578 HA -0.04 -0.10 0.22 -0.75 4.13 3.45 1u2zA1 VAL 578 HB -0.19 -0.02 -0.06 -0.04 2.12 1.81 1u2zA1 VAL 578 HG13 -0.19 0.04 -0.02 -0.04 0.97 0.76 1u2zA1 VAL 578 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.70 1u2zA1 LYS 579 H -0.11 0.05 0.10 -0.55 8.42 7.91 1u2zA1 LYS 579 HA 0.04 0.25 0.89 -0.75 4.32 4.74 1u2zA1 LYS 579 HB2 -0.07 -0.06 0.01 -0.04 1.87 1.71 1u2zA1 LYS 579 HB3 -0.12 0.10 0.07 -0.04 1.79 1.80 1u2zA1 LYS 579 HG2 -0.27 0.06 -0.12 -0.04 1.46 1.09 1u2zA1 LYS 579 HG3 -0.00 -0.05 -0.12 -0.04 1.46 1.25 1u2zA1 LYS 579 HD2 -0.25 -0.04 -0.11 -0.04 1.69 1.26 1u2zA1 LYS 579 HD3 -0.04 -0.01 -0.08 -0.04 1.68 1.51 1u2zA1 LYS 579 HE2 -0.34 0.09 -0.31 -0.04 2.99 2.39 1u2zA1 LYS 579 HE3 -1.32 -0.07 -0.34 -0.04 2.99 1.22 1u2zA1 TYR 580 H 0.23 0.65 0.19 -0.55 8.29 8.81 1u2zA1 TYR 580 HA -0.00 0.22 0.92 -0.75 4.56 4.95 1u2zA1 TYR 580 HB2 0.06 0.02 -0.28 -0.04 3.06 2.81 1u2zA1 TYR 580 HB3 0.04 -0.06 0.04 -0.04 2.98 2.96 1u2zA1 TYR 580 HD2 0.03 0.03 -0.23 -0.04 7.15 6.93 1u2zA1 TYR 580 HE2 0.03 0.14 -0.04 -0.04 6.85 6.94 1u2zA1 THR 581 H 0.16 0.16 0.04 -0.55 8.28 8.09 1u2zA1 THR 581 HA 0.02 0.29 0.77 -0.75 4.39 4.72 1u2zA1 THR 581 HB 0.03 -0.03 0.05 -0.04 4.32 4.33 1u2zA1 THR 581 HG23 -0.00 0.05 0.05 -0.04 1.22 1.28