============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 2 1.000 48.813 -17.142 -16.120 -99.200 -91.000 PHE 5 1.000 38.710 -22.218 -12.884 -99.200 -91.000 PHE 7 1.000 38.126 -25.919 -6.774 -99.200 -91.000 TRP 8 1.040 34.479 -22.434 0.774 -99.200 -91.000 TRP6 8 1.020 32.210 -22.126 1.332 -99.200 -91.000 HIS 10 0.900 34.668 -31.244 7.067 -99.200 -91.000 HIS 23 0.900 48.880 -35.665 -10.315 -99.200 -91.000 TYR 36 0.840 41.880 -8.704 2.568 -99.200 -91.000 PHE 37 1.000 44.788 -0.260 3.904 -99.200 -91.000 HIS 41 0.900 29.913 6.152 4.465 -99.200 -91.000 PHE 42 1.000 32.618 -2.454 6.549 -99.200 -91.000 TYR 45 0.840 30.594 -6.502 2.390 -99.200 -91.000 TRP 62 1.040 53.043 -9.028 8.928 -99.200 -91.000 TRP6 62 1.020 51.077 -7.729 9.028 -99.200 -91.000 PHE 73 1.000 56.045 -8.099 -0.334 -99.200 -91.000 PHE 83 1.000 40.635 -11.471 -9.530 -99.200 -91.000 PHE 94 1.000 60.319 5.655 5.206 -99.200 -91.000 PHE 98 1.000 52.146 4.851 0.148 -99.200 -91.000 PHE 100 1.000 46.871 5.539 9.271 -99.200 -91.000 PHE 106 1.000 59.119 3.328 1.114 -99.200 -91.000 PHE 131 1.000 56.349 3.568 -3.969 -99.200 -91.000 PHE 137 1.000 41.447 1.831 -4.392 -99.200 -91.000 PHE 147 1.000 38.508 -8.424 6.865 -99.200 -91.000 TYR 151 0.840 46.209 -16.697 4.550 -99.200 -91.000 PHE 156 1.000 50.439 -28.723 -2.592 -99.200 -91.000 PHE 174 1.000 37.322 -14.422 7.830 -99.200 -91.000 PHE 180 1.000 34.975 0.752 10.600 -99.200 -91.000 TRP 192 1.040 51.735 -0.212 10.414 -99.200 -91.000 TRP6 192 1.020 51.614 -2.505 9.876 -99.200 -91.000 HIS 193 0.900 50.948 -2.797 13.939 -99.200 -91.000 PHE 207 1.000 45.482 -8.363 27.526 -99.200 -91.000 TYR 213 0.840 37.966 -14.952 18.369 -99.200 -91.000 PHE 216 1.000 35.558 -19.958 5.395 -99.200 -91.000 TYR 218 0.840 33.453 -25.606 5.372 -99.200 -91.000 HIS 228 0.900 47.586 -32.089 -20.000 -99.200 -91.000 TRP 231 1.040 47.019 -33.078 -12.037 -99.200 -91.000 TRP6 231 1.020 46.835 -31.702 -10.123 -99.200 -91.000 HIS 239 0.900 35.144 -38.089 -1.775 -99.200 -91.000 PHE 247 1.000 35.376 -17.787 -0.013 -99.200 -91.000 PHE 250 1.000 37.184 -6.473 1.268 -99.200 -91.000 TYR 258 0.840 33.910 -5.096 10.901 -99.200 -91.000 PHE 269 1.000 22.185 -18.345 -0.235 -99.200 -91.000 TRP 270 1.040 30.406 -16.988 0.307 -99.200 -91.000 TRP6 270 1.020 31.176 -15.482 -1.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g3oA1 ASN 202 HA -0.51 -0.15 0.36 -0.75 4.76 3.70 3g3oA1 PHE 203 H 0.38 0.00 0.13 -0.55 8.34 8.30 3g3oA1 PHE 203 HA 0.02 0.22 0.52 -0.75 4.62 4.63 3g3oA1 PHE 203 HB2 0.03 -0.06 0.09 -0.04 3.15 3.17 3g3oA1 PHE 203 HB3 0.04 0.03 -0.14 -0.04 3.06 2.95 3g3oA1 PHE 203 HD2 0.03 0.05 -0.23 -0.04 7.28 7.08 3g3oA1 PHE 203 HE2 0.03 0.04 -0.10 -0.04 7.38 7.31 3g3oA1 PHE 203 HZ 0.03 -0.08 -0.07 -0.04 7.32 7.15 3g3oA1 ARG 204 H 0.07 0.63 0.33 -0.55 8.46 8.93 3g3oA1 ARG 204 HA -0.10 0.13 0.87 -0.75 4.34 4.49 3g3oA1 ARG 204 HB2 0.04 0.12 0.13 -0.04 1.90 2.14 3g3oA1 ARG 204 HB3 -0.13 -0.05 -0.15 -0.04 1.80 1.43 3g3oA1 ARG 204 HG2 -0.33 -0.02 0.03 -0.04 1.67 1.31 3g3oA1 ARG 204 HG3 -0.14 0.08 0.05 -0.04 1.67 1.62 3g3oA1 ARG 204 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.12 3g3oA1 ARG 204 HD3 -0.01 0.10 -0.01 -0.04 3.22 3.26 3g3oA1 SER 205 H -0.25 0.19 0.19 -0.55 8.46 8.03 3g3oA1 SER 205 HA 0.02 0.24 1.04 -0.75 4.49 5.04 3g3oA1 SER 205 HB2 0.12 -0.02 -0.04 -0.04 3.95 3.96 3g3oA1 SER 205 HB3 0.08 -0.01 0.11 -0.04 3.93 4.07 3g3oA1 PHE 206 H 0.25 0.69 0.33 -0.55 8.34 9.05 3g3oA1 PHE 206 HA -0.05 0.14 0.99 -0.75 4.62 4.95 3g3oA1 PHE 206 HB2 0.26 -0.06 0.15 -0.04 3.15 3.46 3g3oA1 PHE 206 HB3 -0.10 0.02 0.04 -0.04 3.06 2.98 3g3oA1 PHE 206 HD2 -0.01 0.01 -0.04 -0.04 7.28 7.20 3g3oA1 PHE 206 HE2 -0.02 -0.02 -0.64 -0.04 7.38 6.67 3g3oA1 PHE 206 HZ -0.02 -0.03 0.13 -0.04 7.32 7.36 3g3oA1 LYS 207 H -0.12 0.20 0.17 -0.55 8.42 8.12 3g3oA1 LYS 207 HA 0.20 0.18 1.06 -0.75 4.32 5.01 3g3oA1 LYS 207 HB2 -0.02 0.07 0.13 -0.04 1.87 2.01 3g3oA1 LYS 207 HB3 0.09 0.00 0.03 -0.04 1.79 1.87 3g3oA1 LYS 207 HG2 0.14 0.06 -0.14 -0.04 1.46 1.47 3g3oA1 LYS 207 HG3 0.07 -0.05 -0.30 -0.04 1.46 1.14 3g3oA1 LYS 207 HD2 0.11 0.25 -0.03 -0.04 1.69 1.97 3g3oA1 LYS 207 HD3 0.23 -0.07 -0.10 -0.04 1.68 1.70 3g3oA1 LYS 207 HE2 0.06 -0.11 -0.08 -0.04 2.99 2.82 3g3oA1 LYS 207 HE3 0.08 -0.01 -0.12 -0.04 2.99 2.90 3g3oA1 PHE 208 H 0.29 0.27 0.28 -0.55 8.34 8.64 3g3oA1 PHE 208 HA -0.19 0.26 0.98 -0.75 4.62 4.91 3g3oA1 PHE 208 HB2 0.01 -0.02 -0.10 -0.04 3.15 3.00 3g3oA1 PHE 208 HB3 -0.04 -0.00 -0.14 -0.04 3.06 2.83 3g3oA1 PHE 208 HD2 -0.02 -0.01 -0.31 -0.04 7.28 6.90 3g3oA1 PHE 208 HE2 -0.01 0.05 -0.14 -0.04 7.38 7.24 3g3oA1 PHE 208 HZ -0.15 0.07 -0.09 -0.04 7.32 7.11 3g3oA1 TRP 209 H -0.04 0.65 0.32 -0.55 7.97 8.36 3g3oA1 TRP 209 HA 0.00 0.34 1.04 -0.75 4.62 5.25 3g3oA1 TRP 209 HB2 -0.21 0.01 0.08 -0.04 3.23 3.07 3g3oA1 TRP 209 HB3 -0.21 -0.08 -0.01 -0.04 3.23 2.89 3g3oA1 TRP 209 HD1 -0.28 0.11 -0.25 -0.04 7.22 6.76 3g3oA1 TRP 209 HE1 -2.38 -0.06 -0.13 -0.04 10.20 7.58 3g3oA1 TRP 209 HE3 -0.14 -0.05 -0.06 -0.04 7.59 7.30 3g3oA1 TRP 209 HZ2 -0.52 -0.06 -0.07 -0.04 7.44 6.75 3g3oA1 TRP 209 HZ3 0.16 0.04 0.13 -0.04 7.13 7.42 3g3oA1 TRP 209 HH2 0.34 -0.05 -0.04 -0.04 7.19 7.40 3g3oA1 VAL 210 H 0.20 0.57 0.27 -0.55 8.24 8.72 3g3oA1 VAL 210 HA 0.06 0.23 0.93 -0.75 4.13 4.60 3g3oA1 VAL 210 HB 0.10 -0.12 0.02 -0.04 2.12 2.08 3g3oA1 VAL 210 HG13 0.05 0.08 -0.19 -0.04 0.97 0.87 3g3oA1 VAL 210 HG23 0.09 0.03 -0.31 -0.04 0.95 0.72 3g3oA1 HIS 211 H 0.09 0.28 0.07 -0.55 8.41 8.31 3g3oA1 HIS 211 HA 0.09 0.11 0.47 -0.75 4.63 4.55 3g3oA1 HIS 211 HB2 -0.07 0.10 0.01 -0.04 3.26 3.27 3g3oA1 HIS 211 HB3 0.00 -0.03 0.02 -0.04 3.20 3.16 3g3oA1 HIS 211 HD2 0.07 -0.02 -0.01 -0.04 6.97 6.96 3g3oA1 HIS 211 HE1 0.05 0.06 0.04 -0.04 7.75 7.85 3g3oA1 ASN 212 H -0.21 0.25 0.27 -0.55 8.53 8.30 3g3oA1 ASN 212 HA 0.06 0.07 0.46 -0.75 4.76 4.60 3g3oA1 ASN 212 HB2 -0.00 -0.01 0.17 -0.04 2.88 3.00 3g3oA1 ASN 212 HB3 0.04 0.02 0.08 -0.04 2.79 2.89 3g3oA1 ASN 212 HD21 -0.06 0.05 0.09 -0.04 7.03 7.07 3g3oA1 ASN 212 HD22 -0.05 -0.03 0.09 -0.04 7.74 7.71 3g3oA1 ASP 213 H 0.77 0.04 -0.29 -0.55 8.40 8.37 3g3oA1 ASP 213 HA 0.11 0.09 0.34 -0.75 4.63 4.41 3g3oA1 ASP 213 HB2 -0.04 0.00 -0.06 -0.04 2.71 2.58 3g3oA1 ASP 213 HB3 0.02 0.05 0.04 -0.04 2.70 2.76 3g3oA1 ASN 214 H 0.12 0.49 -0.36 -0.55 8.53 8.24 3g3oA1 ASN 214 HA 0.02 0.19 0.91 -0.75 4.76 5.13 3g3oA1 ASN 214 HB2 0.02 0.05 0.07 -0.04 2.88 2.98 3g3oA1 ASN 214 HB3 -0.05 -0.01 0.15 -0.04 2.79 2.84 3g3oA1 ASN 214 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.96 3g3oA1 ASN 214 HD22 -0.03 0.08 0.03 -0.04 7.74 7.79 3g3oA1 LEU 215 H 0.07 0.33 -0.22 -0.55 8.37 8.00 3g3oA1 LEU 215 HA 0.05 0.06 0.06 -0.75 4.35 3.77 3g3oA1 LEU 215 HB2 0.06 -0.00 0.02 -0.04 1.64 1.68 3g3oA1 LEU 215 HB3 0.06 0.12 0.15 -0.04 1.64 1.92 3g3oA1 LEU 215 HG 0.06 -0.01 0.05 -0.04 1.64 1.70 3g3oA1 LEU 215 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 3g3oA1 LEU 215 HD23 0.06 -0.01 0.01 -0.04 0.89 0.90 3g3oA1 GLU 217 HA 0.01 -0.09 0.30 -0.75 4.29 3.76 3g3oA1 GLU 217 HB2 0.02 -0.01 0.08 -0.04 2.09 2.13 3g3oA1 GLU 217 HB3 -0.01 0.10 0.01 -0.04 1.99 2.05 3g3oA1 GLU 217 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.06 3g3oA1 GLU 217 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 3g3oA1 VAL 218 H -0.00 0.69 -0.71 -0.55 8.24 7.66 3g3oA1 VAL 218 HA -0.03 0.00 0.42 -0.75 4.13 3.77 3g3oA1 VAL 218 HB 0.00 0.09 0.06 -0.04 2.12 2.23 3g3oA1 VAL 218 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.64 3g3oA1 VAL 218 HG23 -0.05 0.07 -0.06 -0.04 0.95 0.88 3g3oA1 LYS 219 H 0.03 0.61 0.27 -0.55 8.42 8.78 3g3oA1 LYS 219 HA -0.03 0.04 0.36 -0.75 4.32 3.94 3g3oA1 LYS 219 HB2 0.08 0.03 0.03 -0.04 1.87 1.97 3g3oA1 LYS 219 HB3 0.19 -0.03 -0.08 -0.04 1.79 1.83 3g3oA1 LYS 219 HG2 0.33 -0.03 -0.03 -0.04 1.46 1.69 3g3oA1 LYS 219 HG3 0.12 0.09 0.03 -0.04 1.46 1.67 3g3oA1 LYS 219 HD2 0.09 0.01 -0.02 -0.04 1.69 1.73 3g3oA1 LYS 219 HD3 0.13 -0.03 -0.05 -0.04 1.68 1.69 3g3oA1 LYS 219 HE2 0.16 -0.00 -0.04 -0.04 2.99 3.06 3g3oA1 LYS 219 HE3 0.12 -0.00 -0.04 -0.04 2.99 3.02 3g3oA1 THR 220 H 0.02 0.17 -0.27 -0.55 8.28 7.64 3g3oA1 THR 220 HA 0.01 0.04 0.30 -0.75 4.39 3.99 3g3oA1 THR 220 HB -0.00 -0.02 0.03 -0.04 4.32 4.28 3g3oA1 THR 220 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 3g3oA1 ARG 221 H -0.02 0.54 -0.28 -0.55 8.46 8.14 3g3oA1 ARG 221 HA -0.02 0.02 0.43 -0.75 4.34 4.01 3g3oA1 ARG 221 HB2 0.00 0.15 0.10 -0.04 1.90 2.11 3g3oA1 ARG 221 HB3 0.07 -0.07 -0.08 -0.04 1.80 1.68 3g3oA1 ARG 221 HG2 0.02 -0.09 -0.02 -0.04 1.67 1.55 3g3oA1 ARG 221 HG3 0.00 0.29 0.04 -0.04 1.67 1.96 3g3oA1 ARG 221 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 3g3oA1 ARG 221 HD3 0.06 -0.05 -0.06 -0.04 3.22 3.13 3g3oA1 ILE 222 H -0.15 0.55 -0.14 -0.55 8.25 7.96 3g3oA1 ILE 222 HA -0.30 0.00 0.45 -0.75 4.18 3.57 3g3oA1 ILE 222 HB -0.85 0.11 0.07 -0.04 1.89 1.18 3g3oA1 ILE 222 HG12 0.02 -0.07 -0.08 -0.04 1.49 1.31 3g3oA1 ILE 222 HG13 -0.08 0.06 -0.02 -0.04 1.21 1.13 3g3oA1 ILE 222 HG23 -0.77 -0.01 -0.17 -0.04 0.93 -0.06 3g3oA1 ILE 222 HD13 -0.28 -0.01 -0.20 -0.04 0.88 0.35 3g3oA1 LEU 223 H -0.14 0.48 -0.32 -0.55 8.37 7.85 3g3oA1 LEU 223 HA 0.05 0.27 0.22 -0.75 4.35 4.14 3g3oA1 LEU 223 HB2 0.15 0.04 0.06 -0.04 1.64 1.84 3g3oA1 LEU 223 HB3 -0.01 0.10 0.06 -0.04 1.64 1.76 3g3oA1 LEU 223 HG 0.00 -0.02 -0.04 -0.04 1.64 1.55 3g3oA1 LEU 223 HD13 0.13 0.04 0.08 -0.04 0.93 1.14 3g3oA1 LEU 223 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.83 3g3oA1 ARG 224 H -0.21 0.32 -0.68 -0.55 8.46 7.33 3g3oA1 ARG 224 HA -0.25 0.00 0.38 -0.75 4.34 3.72 3g3oA1 ARG 224 HB2 -0.40 0.22 0.07 -0.04 1.90 1.75 3g3oA1 ARG 224 HB3 -0.55 -0.10 0.05 -0.04 1.80 1.15 3g3oA1 ARG 224 HG2 -0.15 -0.08 0.01 -0.04 1.67 1.40 3g3oA1 ARG 224 HG3 -0.13 0.27 0.06 -0.04 1.67 1.83 3g3oA1 ARG 224 HD2 -0.06 0.02 0.01 -0.04 3.22 3.15 3g3oA1 ARG 224 HD3 -0.11 -0.07 -0.00 -0.04 3.22 2.99 3g3oA1 HIS 225 H -0.42 0.54 -0.30 -0.55 8.41 7.69 3g3oA1 HIS 225 HA -0.36 0.17 0.99 -0.75 4.63 4.69 3g3oA1 HIS 225 HB2 -1.89 0.06 -0.04 -0.04 3.26 1.36 3g3oA1 HIS 225 HB3 -1.04 -0.08 0.03 -0.04 3.20 2.07 3g3oA1 HIS 225 HD2 -0.35 -0.01 -0.04 -0.04 6.97 6.53 3g3oA1 HIS 225 HE1 -0.10 -0.00 -0.05 -0.04 7.75 7.56 3g3oA1 LEU 226 H -0.20 0.46 0.05 -0.55 8.37 8.14 3g3oA1 LEU 226 HA 0.01 0.13 0.62 -0.75 4.35 4.35 3g3oA1 LEU 226 HB2 0.09 -0.01 -0.14 -0.04 1.64 1.53 3g3oA1 LEU 226 HB3 0.15 -0.07 -0.17 -0.04 1.64 1.51 3g3oA1 LEU 226 HG -0.08 -0.02 -0.57 -0.04 1.64 0.93 3g3oA1 LEU 226 HD13 0.27 -0.01 -0.23 -0.04 0.93 0.92 3g3oA1 LEU 226 HD23 0.16 -0.01 0.01 -0.04 0.89 1.01 3g3oA1 PRO 227 HA 0.05 0.10 0.53 -0.51 4.44 4.61 3g3oA1 PRO 227 HB2 0.02 0.07 -0.13 -0.04 2.28 2.20 3g3oA1 PRO 227 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 3g3oA1 PRO 227 HG2 0.04 0.19 0.10 -0.04 2.03 2.31 3g3oA1 PRO 227 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 3g3oA1 PRO 227 HD2 0.08 -0.04 -0.23 -0.04 3.68 3.46 3g3oA1 PRO 227 HD3 0.03 0.16 0.08 -0.04 3.65 3.88 3g3oA1 VAL 228 H 0.00 0.13 0.18 -0.55 8.24 8.01 3g3oA1 VAL 228 HA -0.29 0.23 0.92 -0.75 4.13 4.24 3g3oA1 VAL 228 HB -0.22 0.01 -0.06 -0.04 2.12 1.81 3g3oA1 VAL 228 HG13 -0.05 -0.02 -0.00 -0.04 0.97 0.85 3g3oA1 VAL 228 HG23 -0.60 0.06 -0.06 -0.04 0.95 0.32 3g3oA1 LEU 229 H -0.19 0.62 0.34 -0.55 8.37 8.59 3g3oA1 LEU 229 HA -0.06 0.03 0.70 -0.75 4.35 4.27 3g3oA1 LEU 229 HB2 -0.10 0.04 0.23 -0.04 1.64 1.77 3g3oA1 LEU 229 HB3 -0.05 -0.00 0.03 -0.04 1.64 1.57 3g3oA1 LEU 229 HG -0.03 -0.01 0.04 -0.04 1.64 1.59 3g3oA1 LEU 229 HD13 -0.03 0.02 -0.14 -0.04 0.93 0.74 3g3oA1 LEU 229 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 3g3oA1 VAL 230 H -0.04 0.18 0.11 -0.55 8.24 7.94 3g3oA1 VAL 230 HA -0.05 0.29 0.79 -0.75 4.13 4.41 3g3oA1 VAL 230 HB -0.03 -0.00 0.11 -0.04 2.12 2.16 3g3oA1 VAL 230 HG13 -0.04 0.04 -0.13 -0.04 0.97 0.79 3g3oA1 VAL 230 HG23 -0.02 -0.00 0.08 -0.04 0.95 0.97 3g3oA1 ASP 275 HA -0.01 -0.07 0.20 -0.75 4.63 4.00 3g3oA1 PRO 276 HA -0.03 0.02 0.72 -0.51 4.44 4.64 3g3oA1 PRO 276 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.26 3g3oA1 PRO 276 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 3g3oA1 PRO 276 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 3g3oA1 PRO 276 HG3 -0.01 -0.00 0.10 -0.04 2.03 2.07 3g3oA1 PRO 276 HD2 -0.02 0.27 0.30 -0.04 3.68 4.18 3g3oA1 PRO 276 HD3 -0.01 0.03 0.18 -0.04 3.65 3.79 3g3oA1 LEU 277 H -0.06 0.03 0.21 -0.55 8.37 8.00 3g3oA1 LEU 277 HA -0.14 0.19 0.48 -0.75 4.35 4.13 3g3oA1 LEU 277 HB2 -0.11 -0.07 0.05 -0.04 1.64 1.47 3g3oA1 LEU 277 HB3 -0.15 0.07 -0.01 -0.04 1.64 1.50 3g3oA1 LEU 277 HG -0.05 -0.04 0.09 -0.04 1.64 1.60 3g3oA1 LEU 277 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 3g3oA1 LEU 277 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.69 3g3oA1 ILE 278 H -0.42 0.75 0.47 -0.55 8.25 8.50 3g3oA1 ILE 278 HA -0.34 0.12 1.05 -0.75 4.18 4.25 3g3oA1 ILE 278 HB -1.17 0.01 0.11 -0.04 1.89 0.80 3g3oA1 ILE 278 HG12 -0.18 -0.03 -0.01 -0.04 1.49 1.23 3g3oA1 ILE 278 HG13 -0.25 0.07 -0.05 -0.04 1.21 0.94 3g3oA1 ILE 278 HG23 -0.27 -0.01 -0.20 -0.04 0.93 0.41 3g3oA1 ILE 278 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 3g3oA1 ASN 279 H -0.67 0.73 0.36 -0.55 8.53 8.41 3g3oA1 ASN 279 HA -0.43 0.24 1.07 -0.75 4.76 4.89 3g3oA1 ASN 279 HB2 -2.71 -0.04 0.17 -0.04 2.88 0.27 3g3oA1 ASN 279 HB3 -1.31 -0.04 -0.00 -0.04 2.79 1.40 3g3oA1 ASN 279 HD21 -0.27 -0.00 -0.14 -0.04 7.03 6.58 3g3oA1 ASN 279 HD22 -1.07 0.13 -0.08 -0.04 7.74 6.67 3g3oA1 THR 280 H -0.10 0.79 0.36 -0.55 8.28 8.78 3g3oA1 THR 280 HA -0.14 0.39 1.09 -0.75 4.39 4.97 3g3oA1 THR 280 HB -0.29 -0.03 -0.04 -0.04 4.32 3.91 3g3oA1 THR 280 HG23 0.05 -0.01 -0.19 -0.04 1.22 1.02 3g3oA1 LEU 281 H -0.01 0.79 0.30 -0.55 8.37 8.90 3g3oA1 LEU 281 HA -0.00 0.16 0.82 -0.75 4.35 4.58 3g3oA1 LEU 281 HB2 0.28 -0.03 -0.04 -0.04 1.64 1.81 3g3oA1 LEU 281 HB3 0.37 -0.03 0.23 -0.04 1.64 2.17 3g3oA1 LEU 281 HG 0.05 -0.04 -0.11 -0.04 1.64 1.51 3g3oA1 LEU 281 HD13 0.06 0.05 -0.19 -0.04 0.93 0.81 3g3oA1 LEU 281 HD23 0.41 0.03 0.02 -0.04 0.89 1.31 3g3oA1 TYR 282 H -0.09 0.62 0.49 -0.55 8.29 8.77 3g3oA1 TYR 282 HA 0.14 0.19 0.78 -0.75 4.56 4.92 3g3oA1 TYR 282 HB2 -0.49 0.02 0.20 -0.04 3.06 2.74 3g3oA1 TYR 282 HB3 0.19 0.05 0.07 -0.04 2.98 3.25 3g3oA1 TYR 282 HD2 -0.35 0.07 0.02 -0.04 7.15 6.85 3g3oA1 TYR 282 HE2 0.05 0.01 -0.09 -0.04 6.85 6.78 3g3oA1 PHE 283 H 0.44 0.59 0.45 -0.55 8.34 9.27 3g3oA1 PHE 283 HA 0.15 0.22 1.03 -0.75 4.62 5.27 3g3oA1 PHE 283 HB2 0.09 -0.05 0.03 -0.04 3.15 3.18 3g3oA1 PHE 283 HB3 0.07 -0.01 -0.06 -0.04 3.06 3.02 3g3oA1 PHE 283 HD2 0.05 0.03 -0.30 -0.04 7.28 7.02 3g3oA1 PHE 283 HE2 0.02 0.02 -0.15 -0.04 7.38 7.22 3g3oA1 PHE 283 HZ 0.02 -0.04 -0.12 -0.04 7.32 7.14 3g3oA1 ASP 284 H 0.21 0.67 0.42 -0.55 8.40 9.17 3g3oA1 ASP 284 HA 0.22 0.04 0.34 -0.75 4.63 4.47 3g3oA1 ASP 284 HB2 0.52 0.11 -0.09 -0.04 2.71 3.21 3g3oA1 ASP 284 HB3 0.03 0.11 0.05 -0.04 2.70 2.85 3g3oA1 ASN 285 H 0.06 -0.09 0.21 -0.55 8.53 8.15 3g3oA1 ASN 285 HA 0.04 0.42 1.08 -0.75 4.76 5.54 3g3oA1 ASN 285 HB2 0.03 -0.06 0.29 -0.04 2.88 3.10 3g3oA1 ASN 285 HB3 0.03 0.41 0.03 -0.04 2.79 3.22 3g3oA1 ASN 285 HD21 0.06 -0.09 0.05 -0.04 7.03 7.01 3g3oA1 ASN 285 HD22 0.02 0.67 0.13 -0.04 7.74 8.51 3g3oA1 GLU 286 H -0.11 0.29 0.20 -0.55 8.60 8.44 3g3oA1 GLU 286 HA -0.82 0.11 0.35 -0.75 4.29 3.18 3g3oA1 GLU 286 HB2 -0.63 0.04 0.14 -0.04 2.09 1.60 3g3oA1 GLU 286 HB3 -0.39 0.01 0.12 -0.04 1.99 1.68 3g3oA1 GLU 286 HG2 -0.15 -0.01 0.21 -0.04 2.34 2.35 3g3oA1 GLU 286 HG3 -0.48 0.01 0.02 -0.04 2.34 1.85 3g3oA1 HIS 287 H -0.12 0.02 -0.28 -0.55 8.41 7.48 3g3oA1 HIS 287 HA -0.04 0.27 0.80 -0.75 4.63 4.91 3g3oA1 HIS 287 HB2 -0.01 -0.07 0.04 -0.04 3.26 3.18 3g3oA1 HIS 287 HB3 0.02 0.04 0.12 -0.04 3.20 3.34 3g3oA1 HIS 287 HD2 -0.02 0.05 0.03 -0.04 6.97 6.99 3g3oA1 HIS 287 HE1 -0.02 0.02 0.00 -0.04 7.75 7.71 3g3oA1 PHE 288 H -0.28 0.61 -0.30 -0.55 8.34 7.82 3g3oA1 PHE 288 HA 0.14 -0.03 0.36 -0.75 4.62 4.34 3g3oA1 PHE 288 HB2 0.00 0.22 -0.35 -0.04 3.15 2.99 3g3oA1 PHE 288 HB3 0.11 -0.12 0.19 -0.04 3.06 3.20 3g3oA1 PHE 288 HD2 -0.11 0.02 -0.05 -0.04 7.28 7.10 3g3oA1 PHE 288 HE2 -0.27 -0.01 -0.04 -0.04 7.38 7.02 3g3oA1 PHE 288 HZ -1.07 -0.02 -0.04 -0.04 7.32 6.14 3g3oA1 GLU 289 H 0.16 0.03 -0.25 -0.55 8.60 8.00 3g3oA1 GLU 289 HA 0.17 0.15 0.41 -0.75 4.29 4.26 3g3oA1 GLU 289 HB2 0.10 -0.03 0.09 -0.04 2.09 2.21 3g3oA1 GLU 289 HB3 0.10 0.07 -0.00 -0.04 1.99 2.11 3g3oA1 GLU 289 HG2 0.09 0.08 -0.02 -0.04 2.34 2.45 3g3oA1 GLU 289 HG3 0.13 -0.14 -0.04 -0.04 2.34 2.25 3g3oA1 LEU 290 H 0.25 -0.00 -0.05 -0.55 8.37 8.02 3g3oA1 LEU 290 HA 0.23 0.16 0.43 -0.75 4.35 4.41 3g3oA1 LEU 290 HB2 0.39 -0.08 0.16 -0.04 1.64 2.07 3g3oA1 LEU 290 HB3 0.24 0.18 0.07 -0.04 1.64 2.09 3g3oA1 LEU 290 HG 0.13 -0.16 0.04 -0.04 1.64 1.61 3g3oA1 LEU 290 HD13 0.14 0.07 -0.09 -0.04 0.93 1.01 3g3oA1 LEU 290 HD23 0.18 0.05 -0.04 -0.04 0.89 1.03 3g3oA1 TYR 291 H 0.59 -0.01 -0.24 -0.55 8.29 8.08 3g3oA1 TYR 291 HA 0.30 0.05 0.42 -0.75 4.56 4.58 3g3oA1 TYR 291 HB2 0.07 -0.02 0.07 -0.04 3.06 3.13 3g3oA1 TYR 291 HB3 0.28 0.11 0.14 -0.04 2.98 3.47 3g3oA1 TYR 291 HD2 -0.22 0.01 -0.01 -0.04 7.15 6.89 3g3oA1 TYR 291 HE2 -0.19 0.08 0.03 -0.04 6.85 6.73 3g3oA1 ASN 292 H 0.30 0.62 -0.03 -0.55 8.53 8.87 3g3oA1 ASN 292 HA -0.15 0.02 0.46 -0.75 4.76 4.33 3g3oA1 ASN 292 HB2 0.13 0.07 0.20 -0.04 2.88 3.24 3g3oA1 ASN 292 HB3 0.05 -0.04 -0.01 -0.04 2.79 2.75 3g3oA1 ASN 292 HD21 0.15 -0.01 0.03 -0.04 7.03 7.16 3g3oA1 ASN 292 HD22 0.12 -0.05 -0.02 -0.04 7.74 7.76 3g3oA1 ASP 293 H 0.12 0.64 -0.08 -0.55 8.40 8.54 3g3oA1 ASP 293 HA 0.04 -0.05 0.47 -0.75 4.63 4.34 3g3oA1 ASP 293 HB2 0.13 0.09 0.17 -0.04 2.71 3.07 3g3oA1 ASP 293 HB3 0.09 0.20 0.07 -0.04 2.70 3.02 3g3oA1 LYS 294 H 0.13 0.50 -0.19 -0.55 8.42 8.31 3g3oA1 LYS 294 HA 0.12 0.08 0.39 -0.75 4.32 4.15 3g3oA1 LYS 294 HB2 0.27 0.12 0.07 -0.04 1.87 2.29 3g3oA1 LYS 294 HB3 0.24 -0.02 0.15 -0.04 1.79 2.12 3g3oA1 LYS 294 HG2 0.40 -0.19 -0.04 -0.04 1.46 1.58 3g3oA1 LYS 294 HG3 0.18 0.00 -0.11 -0.04 1.46 1.50 3g3oA1 LYS 294 HD2 0.16 0.05 0.08 -0.04 1.69 1.94 3g3oA1 LYS 294 HD3 0.16 0.17 -0.04 -0.04 1.68 1.93 3g3oA1 LYS 294 HE2 0.14 -0.18 -0.02 -0.04 2.99 2.89 3g3oA1 LYS 294 HE3 0.16 0.01 -0.02 -0.04 2.99 3.10 3g3oA1 LEU 295 H -0.12 0.44 -0.21 -0.55 8.37 7.92 3g3oA1 LEU 295 HA -0.06 0.08 0.50 -0.75 4.35 4.12 3g3oA1 LEU 295 HB2 -0.46 -0.04 0.04 -0.04 1.64 1.14 3g3oA1 LEU 295 HB3 -0.32 0.05 0.07 -0.04 1.64 1.40 3g3oA1 LEU 295 HG -0.19 0.02 -0.21 -0.04 1.64 1.22 3g3oA1 LEU 295 HD13 -0.29 -0.02 -0.04 -0.04 0.93 0.55 3g3oA1 LEU 295 HD23 -0.36 -0.03 -0.35 -0.04 0.89 0.11 3g3oA1 LEU 296 H -0.05 0.44 -0.05 -0.55 8.37 8.16 3g3oA1 LEU 296 HA -0.03 0.09 0.56 -0.75 4.35 4.22 3g3oA1 LEU 296 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 3g3oA1 LEU 296 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.55 3g3oA1 LEU 296 HG -0.07 0.10 0.05 -0.04 1.64 1.67 3g3oA1 LEU 296 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 3g3oA1 LEU 296 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.73 3g3oA1 LYS 297 H 0.02 0.46 -0.13 -0.55 8.42 8.22 3g3oA1 LYS 297 HA 0.05 0.10 0.22 -0.75 4.32 3.92 3g3oA1 LYS 297 HB2 0.03 0.06 -0.49 -0.04 1.87 1.42 3g3oA1 LYS 297 HB3 0.02 0.01 0.32 -0.04 1.79 2.10 3g3oA1 LYS 297 HG2 0.04 0.02 -0.02 -0.04 1.46 1.46 3g3oA1 LYS 297 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.42 3g3oA1 LYS 297 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 3g3oA1 LYS 297 HD3 0.01 -0.06 0.13 -0.04 1.68 1.72 3g3oA1 LYS 297 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 3g3oA1 LYS 297 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3g3oA1 LEU 298 H 0.04 0.39 0.20 -0.55 8.37 8.45 3g3oA1 LEU 298 HA 0.03 0.14 0.72 -0.75 4.35 4.48 3g3oA1 LEU 298 HB2 0.04 -0.04 0.07 -0.04 1.64 1.67 3g3oA1 LEU 298 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 3g3oA1 LEU 298 HG 0.01 0.02 -0.25 -0.04 1.64 1.37 3g3oA1 LEU 298 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 3g3oA1 LEU 298 HD23 0.01 0.03 -0.10 -0.04 0.89 0.79 3g3oA1 ASN 299 H 0.03 0.16 0.14 -0.55 8.53 8.31 3g3oA1 ASN 299 HA 0.04 0.04 0.35 -0.75 4.76 4.43 3g3oA1 SER 300 H 0.03 0.12 -0.27 -0.55 8.46 7.79 3g3oA1 SER 300 HA 0.03 0.15 0.24 -0.75 4.49 4.15 3g3oA1 SER 300 HB2 0.03 0.14 -0.06 -0.04 3.95 4.02 3g3oA1 SER 300 HB3 0.02 -0.00 -0.06 -0.04 3.93 3.84 3g3oA1 ALA 301 H 0.08 0.28 -1.23 -0.55 8.40 6.98 3g3oA1 ALA 301 HA 0.11 -0.01 0.23 -0.75 4.34 3.92 3g3oA1 ALA 301 HB3 0.10 0.01 -0.21 -0.04 1.41 1.27 3g3oA1 PRO 302 HA 0.01 0.33 0.76 -0.51 4.44 5.03 3g3oA1 PRO 302 HB2 -0.07 -0.05 -0.15 -0.04 2.28 1.97 3g3oA1 PRO 302 HB3 -0.22 -0.02 -0.05 -0.04 2.02 1.70 3g3oA1 PRO 302 HG2 0.20 -0.04 0.01 -0.04 2.03 2.16 3g3oA1 PRO 302 HG3 -0.06 0.03 -0.02 -0.04 2.03 1.94 3g3oA1 PRO 302 HD2 0.18 -0.00 0.16 -0.04 3.68 3.97 3g3oA1 PRO 302 HD3 0.09 0.31 0.09 -0.04 3.65 4.10 3g3oA1 THR 303 H -0.03 0.54 0.43 -0.55 8.28 8.67 3g3oA1 THR 303 HA -0.11 0.16 0.66 -0.75 4.39 4.34 3g3oA1 THR 303 HB -0.22 -0.06 0.12 -0.04 4.32 4.11 3g3oA1 THR 303 HG23 -0.09 0.02 -0.07 -0.04 1.22 1.03 3g3oA1 LEU 304 H -0.01 0.24 0.21 -0.55 8.37 8.26 3g3oA1 LEU 304 HA -0.04 0.35 1.03 -0.75 4.35 4.94 3g3oA1 LEU 304 HB2 0.18 0.03 -0.16 -0.04 1.64 1.65 3g3oA1 LEU 304 HB3 0.05 -0.06 0.05 -0.04 1.64 1.64 3g3oA1 LEU 304 HG -0.48 0.01 -0.27 -0.04 1.64 0.86 3g3oA1 LEU 304 HD13 -0.10 0.04 -0.19 -0.04 0.93 0.64 3g3oA1 LEU 304 HD23 -0.43 -0.01 -0.15 -0.04 0.89 0.26 3g3oA1 ARG 305 H -0.06 0.59 0.34 -0.55 8.46 8.78 3g3oA1 ARG 305 HA 0.17 0.25 0.91 -0.75 4.34 4.93 3g3oA1 ARG 305 HB2 -0.45 0.02 -0.21 -0.04 1.90 1.22 3g3oA1 ARG 305 HB3 -0.74 -0.06 -0.30 -0.04 1.80 0.66 3g3oA1 ARG 305 HG2 -0.12 0.05 -0.01 -0.04 1.67 1.55 3g3oA1 ARG 305 HG3 -0.12 0.02 -0.45 -0.04 1.67 1.08 3g3oA1 ARG 305 HD2 -0.49 -0.01 -0.19 -0.04 3.22 2.50 3g3oA1 ARG 305 HD3 -0.13 -0.03 -0.19 -0.04 3.22 2.82 3g3oA1 LEU 306 H 0.22 0.63 0.37 -0.55 8.37 9.04 3g3oA1 LEU 306 HA 0.13 0.36 1.04 -0.75 4.35 5.12 3g3oA1 LEU 306 HB2 0.42 -0.01 0.22 -0.04 1.64 2.24 3g3oA1 LEU 306 HB3 0.32 -0.01 0.03 -0.04 1.64 1.94 3g3oA1 LEU 306 HG 0.40 -0.04 -0.07 -0.04 1.64 1.89 3g3oA1 LEU 306 HD13 0.20 -0.00 -0.04 -0.04 0.93 1.05 3g3oA1 LEU 306 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.64 3g3oA1 ARG 307 H 0.22 0.62 0.39 -0.55 8.46 9.14 3g3oA1 ARG 307 HA 0.06 0.47 1.14 -0.75 4.34 5.26 3g3oA1 ARG 307 HB2 0.02 -0.03 -0.12 -0.04 1.90 1.74 3g3oA1 ARG 307 HB3 0.15 -0.09 0.08 -0.04 1.80 1.89 3g3oA1 ARG 307 HG2 0.09 -0.05 -0.30 -0.04 1.67 1.37 3g3oA1 ARG 307 HG3 -0.03 0.13 -0.02 -0.04 1.67 1.70 3g3oA1 ARG 307 HD2 -0.01 -0.01 -0.14 -0.04 3.22 3.03 3g3oA1 ARG 307 HD3 0.01 -0.01 -0.12 -0.04 3.22 3.06 3g3oA1 TRP 308 H -0.21 0.60 0.39 -0.55 7.97 8.21 3g3oA1 TRP 308 HA 0.11 0.15 0.58 -0.75 4.62 4.71 3g3oA1 TRP 308 HB2 0.03 0.09 0.07 -0.04 3.23 3.38 3g3oA1 TRP 308 HB3 0.02 -0.04 -0.04 -0.04 3.23 3.12 3g3oA1 TRP 308 HD1 0.03 0.18 -0.45 -0.04 7.22 6.94 3g3oA1 TRP 308 HE1 0.04 -0.11 -0.05 -0.04 10.20 10.03 3g3oA1 TRP 308 HE3 0.09 -0.10 -0.41 -0.04 7.59 7.13 3g3oA1 TRP 308 HZ2 0.04 -0.02 -0.07 -0.04 7.44 7.34 3g3oA1 TRP 308 HZ3 0.31 -0.00 -0.15 -0.04 7.13 7.24 3g3oA1 TRP 308 HH2 0.13 -0.01 -0.10 -0.04 7.19 7.17 3g3oA1 THR 309 H 0.24 0.20 0.19 -0.55 8.28 8.36 3g3oA1 THR 309 HA -0.13 0.19 1.07 -0.75 4.39 4.76 3g3oA1 THR 309 HB 0.08 -0.05 0.10 -0.04 4.32 4.40 3g3oA1 THR 309 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 3g3oA1 GLY 310 H -0.07 0.73 0.27 -0.55 8.43 8.82 3g3oA1 GLY 310 HA2 0.02 -0.06 0.41 -0.51 4.01 3.86 3g3oA1 GLY 310 HA3 0.07 0.06 0.47 -0.51 4.01 4.10 3g3oA1 GLN 311 H 0.09 0.12 0.18 -0.55 8.47 8.31 3g3oA1 GLN 311 HA 0.18 0.14 0.53 -0.75 4.36 4.47 3g3oA1 GLN 311 HB2 0.06 0.04 0.14 -0.04 2.15 2.35 3g3oA1 GLN 311 HB3 0.07 -0.10 0.13 -0.04 2.02 2.08 3g3oA1 GLN 311 HG2 0.10 -0.04 0.03 -0.04 2.40 2.45 3g3oA1 GLN 311 HG3 0.07 0.10 0.03 -0.04 2.39 2.56 3g3oA1 GLN 311 HE21 0.03 -0.05 0.02 -0.04 6.97 6.93 3g3oA1 GLN 311 HE22 0.04 0.11 -0.00 -0.04 7.69 7.80 3g3oA1 LEU 312 H 0.33 0.24 0.17 -0.55 8.37 8.56 3g3oA1 LEU 312 HA -0.00 0.11 0.29 -0.75 4.35 3.99 3g3oA1 LEU 312 HB2 0.17 0.04 0.12 -0.04 1.64 1.93 3g3oA1 LEU 312 HB3 0.03 0.08 0.03 -0.04 1.64 1.73 3g3oA1 LEU 312 HG -0.16 -0.03 0.00 -0.04 1.64 1.41 3g3oA1 LEU 312 HD13 -0.83 0.01 -0.02 -0.04 0.93 0.05 3g3oA1 LEU 312 HD23 -0.49 -0.00 -0.07 -0.04 0.89 0.29 3g3oA1 SER 313 H 0.07 0.02 -0.64 -0.55 8.46 7.36 3g3oA1 SER 313 HA 0.02 0.06 0.34 -0.75 4.49 4.16 3g3oA1 SER 313 HB2 0.04 0.02 -0.03 -0.04 3.95 3.93 3g3oA1 SER 313 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 3g3oA1 ASP 314 H 0.05 0.49 -0.15 -0.55 8.40 8.25 3g3oA1 ASP 314 HA 0.02 0.06 0.40 -0.75 4.63 4.36 3g3oA1 ASP 314 HB2 0.05 0.11 0.06 -0.04 2.71 2.89 3g3oA1 ASP 314 HB3 0.03 -0.01 0.14 -0.04 2.70 2.82 3g3oA1 LYS 315 H 0.00 0.26 -0.81 -0.55 8.42 7.32 3g3oA1 LYS 315 HA -0.03 0.02 0.30 -0.75 4.32 3.85 3g3oA1 LYS 315 HB2 -0.00 0.12 -0.06 -0.04 1.87 1.89 3g3oA1 LYS 315 HB3 -0.02 -0.10 0.14 -0.04 1.79 1.77 3g3oA1 LYS 315 HG2 -0.01 0.01 0.03 -0.04 1.46 1.44 3g3oA1 LYS 315 HG3 0.00 0.11 -0.14 -0.04 1.46 1.39 3g3oA1 LYS 315 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 3g3oA1 LYS 315 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.57 3g3oA1 LYS 315 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 3g3oA1 LYS 315 HE3 0.00 0.07 0.01 -0.04 2.99 3.03 3g3oA1 PRO 316 HA 0.04 0.08 0.44 -0.51 4.44 4.48 3g3oA1 PRO 316 HB2 0.18 0.06 0.04 -0.04 2.28 2.52 3g3oA1 PRO 316 HB3 0.14 0.11 0.02 -0.04 2.02 2.25 3g3oA1 PRO 316 HG2 -0.03 -0.04 -0.17 -0.04 2.03 1.75 3g3oA1 PRO 316 HG3 0.29 0.08 -0.30 -0.04 2.03 2.06 3g3oA1 PRO 316 HD2 -0.06 0.09 0.09 -0.04 3.68 3.76 3g3oA1 PRO 316 HD3 0.05 0.11 -0.20 -0.04 3.65 3.57 3g3oA1 ASP 317 H 0.04 0.08 0.16 -0.55 8.40 8.14 3g3oA1 ASP 317 HA -0.18 0.06 0.71 -0.75 4.63 4.46 3g3oA1 ASP 317 HB2 0.09 -0.02 0.09 -0.04 2.71 2.83 3g3oA1 ASP 317 HB3 -0.44 -0.00 -0.04 -0.04 2.70 2.18 3g3oA1 ILE 318 H -0.41 0.19 0.19 -0.55 8.25 7.67 3g3oA1 ILE 318 HA -0.01 0.32 0.96 -0.75 4.18 4.70 3g3oA1 ILE 318 HB -0.39 0.10 0.16 -0.04 1.89 1.72 3g3oA1 ILE 318 HG12 -0.31 0.03 -0.19 -0.04 1.49 0.98 3g3oA1 ILE 318 HG13 -0.24 0.10 -0.43 -0.04 1.21 0.60 3g3oA1 ILE 318 HG23 -0.33 -0.01 -0.16 -0.04 0.93 0.39 3g3oA1 ILE 318 HD13 -0.56 -0.04 -0.05 -0.04 0.88 0.19 3g3oA1 PHE 319 H 0.19 0.71 0.38 -0.55 8.34 9.06 3g3oA1 PHE 319 HA -0.09 0.26 1.11 -0.75 4.62 5.15 3g3oA1 PHE 319 HB2 -0.01 -0.00 0.10 -0.04 3.15 3.20 3g3oA1 PHE 319 HB3 -0.05 0.01 -0.03 -0.04 3.06 2.94 3g3oA1 PHE 319 HD2 -0.01 0.10 -0.17 -0.04 7.28 7.16 3g3oA1 PHE 319 HE2 -0.01 0.00 -0.14 -0.04 7.38 7.20 3g3oA1 PHE 319 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 3g3oA1 LEU 320 H -0.04 0.70 0.35 -0.55 8.37 8.83 3g3oA1 LEU 320 HA -0.01 0.33 1.00 -0.75 4.35 4.91 3g3oA1 LEU 320 HB2 -0.13 -0.03 -0.02 -0.04 1.64 1.42 3g3oA1 LEU 320 HB3 -0.14 -0.06 0.13 -0.04 1.64 1.52 3g3oA1 LEU 320 HG -0.09 -0.00 -0.22 -0.04 1.64 1.29 3g3oA1 LEU 320 HD13 -0.19 0.04 -0.16 -0.04 0.93 0.58 3g3oA1 LEU 320 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 3g3oA1 GLU 321 H -0.04 0.66 0.30 -0.55 8.60 8.97 3g3oA1 GLU 321 HA -0.05 0.28 1.03 -0.75 4.29 4.80 3g3oA1 GLU 321 HB2 -0.05 -0.03 0.01 -0.04 2.09 1.97 3g3oA1 GLU 321 HB3 -0.06 0.03 -0.16 -0.04 1.99 1.76 3g3oA1 GLU 321 HG2 -0.01 -0.02 -0.28 -0.04 2.34 2.00 3g3oA1 GLU 321 HG3 0.04 -0.02 -0.38 -0.04 2.34 1.94 3g3oA1 LYS 322 H -0.08 0.79 0.41 -0.55 8.42 8.98 3g3oA1 LYS 322 HA -0.09 0.32 1.18 -0.75 4.32 4.96 3g3oA1 LYS 322 HB2 -0.14 -0.04 0.03 -0.04 1.87 1.68 3g3oA1 LYS 322 HB3 -0.14 -0.07 0.21 -0.04 1.79 1.75 3g3oA1 LYS 322 HG2 -0.25 -0.01 -0.26 -0.04 1.46 0.90 3g3oA1 LYS 322 HG3 -0.31 0.12 -0.02 -0.04 1.46 1.22 3g3oA1 LYS 322 HD2 -0.89 -0.01 -0.09 -0.04 1.69 0.67 3g3oA1 LYS 322 HD3 -0.33 -0.06 -0.09 -0.04 1.68 1.15 3g3oA1 LYS 322 HE2 -0.37 -0.01 -0.14 -0.04 2.99 2.43 3g3oA1 LYS 322 HE3 -0.98 0.03 -0.11 -0.04 2.99 1.89 3g3oA1 LYS 323 H -0.08 0.62 0.33 -0.55 8.42 8.73 3g3oA1 LYS 323 HA -0.06 0.32 1.17 -0.75 4.32 5.00 3g3oA1 LYS 323 HB2 -0.11 -0.05 -0.13 -0.04 1.87 1.54 3g3oA1 LYS 323 HB3 -0.13 -0.06 0.10 -0.04 1.79 1.66 3g3oA1 LYS 323 HG2 -0.33 0.01 -0.30 -0.04 1.46 0.80 3g3oA1 LYS 323 HG3 -0.14 0.05 -0.14 -0.04 1.46 1.20 3g3oA1 LYS 323 HD2 -0.49 0.01 -0.15 -0.04 1.69 1.03 3g3oA1 LYS 323 HD3 -0.24 -0.03 -0.13 -0.04 1.68 1.24 3g3oA1 LYS 323 HE2 -0.31 -0.06 -0.08 -0.04 2.99 2.50 3g3oA1 LYS 323 HE3 -1.05 0.04 -0.12 -0.04 2.99 1.83 3g3oA1 THR 324 H 0.04 0.69 0.35 -0.55 8.28 8.81 3g3oA1 THR 324 HA 0.10 0.30 0.98 -0.75 4.39 5.02 3g3oA1 THR 324 HB 0.01 -0.09 -0.01 -0.04 4.32 4.19 3g3oA1 THR 324 HG23 0.02 0.05 -0.27 -0.04 1.22 0.97 3g3oA1 LEU 325 H 0.26 0.40 0.09 -0.55 8.37 8.57 3g3oA1 LEU 325 HA -0.07 0.03 0.68 -0.75 4.35 4.24 3g3oA1 LEU 325 HB2 -0.26 -0.05 0.03 -0.04 1.64 1.32 3g3oA1 LEU 325 HB3 0.03 0.09 0.13 -0.04 1.64 1.85 3g3oA1 LEU 325 HG -0.16 0.03 -0.37 -0.04 1.64 1.11 3g3oA1 LEU 325 HD13 -0.63 0.04 -0.20 -0.04 0.93 0.10 3g3oA1 LEU 325 HD23 -0.18 0.00 -0.07 -0.04 0.89 0.60 3g3oA1 ILE 326 H -0.02 0.48 0.30 -0.55 8.25 8.46 3g3oA1 ILE 326 HA -0.02 0.14 0.67 -0.75 4.18 4.21 3g3oA1 ILE 326 HB -0.01 0.09 0.15 -0.04 1.89 2.08 3g3oA1 ILE 326 HG12 -0.00 -0.01 -0.09 -0.04 1.49 1.35 3g3oA1 ILE 326 HG13 0.01 0.08 -0.05 -0.04 1.21 1.22 3g3oA1 ILE 326 HG23 -0.01 -0.02 0.06 -0.04 0.93 0.91 3g3oA1 ILE 326 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 3g3oA1 SER 334 HA -0.12 -0.02 0.23 -0.75 4.49 3.82 3g3oA1 GLU 335 H -0.13 0.08 0.24 -0.55 8.60 8.24 3g3oA1 GLU 335 HA -0.09 0.22 0.72 -0.75 4.29 4.39 3g3oA1 PHE 336 H -0.00 0.21 0.13 -0.55 8.34 8.11 3g3oA1 PHE 336 HA -0.02 0.16 0.80 -0.75 4.62 4.81 3g3oA1 PHE 336 HB2 -0.02 -0.00 0.08 -0.04 3.15 3.17 3g3oA1 PHE 336 HB3 -0.02 -0.02 -0.14 -0.04 3.06 2.84 3g3oA1 PHE 336 HD2 -0.01 -0.00 -0.33 -0.04 7.28 6.89 3g3oA1 PHE 336 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.31 3g3oA1 PHE 336 HZ 0.00 0.05 -0.05 -0.04 7.32 7.28 3g3oA1 ASP 337 H 0.14 0.84 0.44 -0.55 8.40 9.27 3g3oA1 ASP 337 HA 0.03 0.13 0.87 -0.75 4.63 4.90 3g3oA1 ASP 337 HB2 0.02 0.02 0.07 -0.04 2.71 2.77 3g3oA1 ASP 337 HB3 0.01 0.02 0.19 -0.04 2.70 2.88 3g3oA1 LEU 338 H -0.02 0.20 0.11 -0.55 8.37 8.11 3g3oA1 LEU 338 HA -0.05 0.35 1.12 -0.75 4.35 5.01 3g3oA1 LEU 338 HB2 -0.05 0.00 -0.14 -0.04 1.64 1.41 3g3oA1 LEU 338 HB3 -0.06 -0.03 0.07 -0.04 1.64 1.58 3g3oA1 LEU 338 HG -0.07 -0.01 -0.43 -0.04 1.64 1.09 3g3oA1 LEU 338 HD13 -0.08 0.03 -0.26 -0.04 0.93 0.59 3g3oA1 LEU 338 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.60 3g3oA1 THR 339 H -0.08 0.78 0.34 -0.55 8.28 8.77 3g3oA1 THR 339 HA -0.07 0.13 0.94 -0.75 4.39 4.64 3g3oA1 THR 339 HB -0.09 -0.03 0.19 -0.04 4.32 4.34 3g3oA1 THR 339 HG23 -0.08 0.00 -0.05 -0.04 1.22 1.04 3g3oA1 LYS 340 H -0.08 0.23 0.11 -0.55 8.42 8.13 3g3oA1 LYS 340 HA -0.05 0.24 0.91 -0.75 4.32 4.67 3g3oA1 LYS 340 HB2 -0.07 -0.00 -0.26 -0.04 1.87 1.50 3g3oA1 LYS 340 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.74 3g3oA1 LYS 340 HG2 0.09 0.00 -0.28 -0.04 1.46 1.23 3g3oA1 LYS 340 HG3 -0.05 0.00 -0.15 -0.04 1.46 1.22 3g3oA1 LYS 340 HD2 -0.12 0.01 -0.12 -0.04 1.69 1.43 3g3oA1 LYS 340 HD3 -0.09 -0.03 -0.12 -0.04 1.68 1.40 3g3oA1 LYS 340 HE2 -0.78 -0.02 -0.14 -0.04 2.99 2.02 3g3oA1 LYS 340 HE3 -0.34 0.01 -0.14 -0.04 2.99 2.49 3g3oA1 LEU 341 H -0.06 0.75 0.36 -0.55 8.37 8.86 3g3oA1 LEU 341 HA -0.22 0.13 0.92 -0.75 4.35 4.44 3g3oA1 LEU 341 HB2 -0.24 -0.01 0.08 -0.04 1.64 1.43 3g3oA1 LEU 341 HB3 -0.44 0.02 -0.09 -0.04 1.64 1.09 3g3oA1 LEU 341 HG -0.26 0.02 -0.26 -0.04 1.64 1.10 3g3oA1 LEU 341 HD13 -0.31 0.00 -0.10 -0.04 0.93 0.48 3g3oA1 LEU 341 HD23 -0.99 -0.00 -0.13 -0.04 0.89 -0.27 3g3oA1 GLN 342 H -0.10 0.16 0.15 -0.55 8.47 8.13 3g3oA1 GLN 342 HA -0.37 0.27 0.96 -0.75 4.36 4.47 3g3oA1 GLN 342 HB2 -0.02 0.00 0.03 -0.04 2.15 2.12 3g3oA1 GLN 342 HB3 -0.06 -0.04 0.15 -0.04 2.02 2.02 3g3oA1 GLN 342 HG2 -0.25 -0.03 -0.11 -0.04 2.40 1.97 3g3oA1 GLN 342 HG3 -0.78 0.06 -0.02 -0.04 2.39 1.61 3g3oA1 GLN 342 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.90 3g3oA1 GLN 342 HE22 -0.16 -0.01 -0.03 -0.04 7.69 7.45 3g3oA1 LEU 343 H -0.35 0.79 0.28 -0.55 8.37 8.54 3g3oA1 LEU 343 HA -0.37 0.11 0.93 -0.75 4.35 4.27 3g3oA1 LEU 343 HB2 -0.41 0.04 -0.05 -0.04 1.64 1.19 3g3oA1 LEU 343 HB3 -0.53 0.00 -0.19 -0.04 1.64 0.88 3g3oA1 LEU 343 HG -0.34 0.01 -0.27 -0.04 1.64 0.99 3g3oA1 LEU 343 HD13 -0.42 0.00 -0.14 -0.04 0.93 0.33 3g3oA1 LEU 343 HD23 -0.48 0.04 -0.14 -0.04 0.89 0.27 3g3oA1 LYS 344 H -0.71 0.12 0.08 -0.55 8.42 7.36 3g3oA1 LYS 344 HA -0.16 0.18 0.65 -0.75 4.32 4.23 3g3oA1 LYS 344 HB2 -0.02 -0.07 0.10 -0.04 1.87 1.85 3g3oA1 LYS 344 HB3 0.08 -0.02 0.05 -0.04 1.79 1.86 3g3oA1 LYS 344 HG2 0.23 0.02 0.03 -0.04 1.46 1.69 3g3oA1 LYS 344 HG3 0.15 0.03 0.02 -0.04 1.46 1.62 3g3oA1 LYS 344 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 3g3oA1 LYS 344 HD3 -0.05 0.01 -0.14 -0.04 1.68 1.46 3g3oA1 LYS 344 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 3g3oA1 LYS 344 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 3g3oA1 GLN 345 H -0.15 0.24 0.18 -0.55 8.47 8.20 3g3oA1 GLN 345 HA -0.41 0.11 0.12 -0.75 4.36 3.43 3g3oA1 GLN 345 HB2 -0.18 0.15 0.14 -0.04 2.15 2.21 3g3oA1 GLN 345 HB3 -0.08 -0.03 0.13 -0.04 2.02 2.00 3g3oA1 GLN 345 HG2 0.08 -0.05 -0.18 -0.04 2.40 2.20 3g3oA1 GLN 345 HG3 -0.04 -0.01 0.02 -0.04 2.39 2.32 3g3oA1 GLN 345 HE21 0.00 0.06 -0.04 -0.04 6.97 6.95 3g3oA1 GLN 345 HE22 0.17 -0.07 -0.06 -0.04 7.69 7.69 3g3oA1 LYS 346 H -0.05 0.09 -0.22 -0.55 8.42 7.68 3g3oA1 LYS 346 HA -0.05 0.12 0.34 -0.75 4.32 3.98 3g3oA1 LYS 346 HB2 -0.16 0.03 0.11 -0.04 1.87 1.82 3g3oA1 LYS 346 HB3 -0.07 0.03 0.07 -0.04 1.79 1.78 3g3oA1 LYS 346 HG2 -0.04 -0.08 -0.08 -0.04 1.46 1.22 3g3oA1 LYS 346 HG3 -0.69 0.01 -0.27 -0.04 1.46 0.46 3g3oA1 LYS 346 HD2 -0.17 0.02 -0.02 -0.04 1.69 1.47 3g3oA1 LYS 346 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 3g3oA1 LYS 346 HE2 0.19 -0.02 -0.04 -0.04 2.99 3.08 3g3oA1 LYS 346 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 3g3oA1 PHE 347 H -0.02 0.54 -0.38 -0.55 8.34 7.93 3g3oA1 PHE 347 HA -0.08 0.16 0.88 -0.75 4.62 4.83 3g3oA1 PHE 347 HB2 -0.70 0.15 0.03 -0.04 3.15 2.59 3g3oA1 PHE 347 HB3 -0.26 -0.09 0.08 -0.04 3.06 2.75 3g3oA1 PHE 347 HD2 -0.05 -0.06 -0.05 -0.04 7.28 7.07 3g3oA1 PHE 347 HE2 0.08 0.01 -0.08 -0.04 7.38 7.35 3g3oA1 PHE 347 HZ 0.08 0.04 -0.05 -0.04 7.32 7.35 3g3oA1 ILE 348 H -0.22 0.50 -0.23 -0.55 8.25 7.75 3g3oA1 ILE 348 HA -0.21 0.04 0.18 -0.75 4.18 3.43 3g3oA1 ILE 348 HB -0.92 0.08 0.11 -0.04 1.89 1.12 3g3oA1 ILE 348 HG12 -0.57 -0.03 -0.13 -0.04 1.49 0.72 3g3oA1 ILE 348 HG13 -0.55 0.06 -0.16 -0.04 1.21 0.53 3g3oA1 ILE 348 HG23 -0.56 0.01 -0.14 -0.04 0.93 0.20 3g3oA1 ILE 348 HD13 -1.31 0.03 -0.08 -0.04 0.88 -0.52 3g3oA1 ASN 349 H 0.06 0.18 -0.17 -0.55 8.53 8.05 3g3oA1 ASN 349 HA 0.15 0.11 0.20 -0.75 4.76 4.46 3g3oA1 ASN 349 HB2 0.18 -0.04 0.07 -0.04 2.88 3.06 3g3oA1 ASN 349 HB3 0.37 0.11 -0.02 -0.04 2.79 3.21 3g3oA1 ASN 349 HD21 0.26 -0.07 0.10 -0.04 7.03 7.28 3g3oA1 ASN 349 HD22 0.18 0.00 0.06 -0.04 7.74 7.94 3g3oA1 GLY 350 H 0.09 0.13 -0.27 -0.55 8.43 7.83 3g3oA1 GLY 350 HA2 0.12 0.07 0.36 -0.51 4.01 4.05 3g3oA1 GLY 350 HA3 0.11 0.02 0.29 -0.51 4.01 3.92 3g3oA1 PHE 351 H 0.18 0.49 -0.20 -0.55 8.34 8.26 3g3oA1 PHE 351 HA 0.04 0.06 0.43 -0.75 4.62 4.39 3g3oA1 PHE 351 HB2 -0.00 -0.06 0.06 -0.04 3.15 3.10 3g3oA1 PHE 351 HB3 -0.08 0.08 0.07 -0.04 3.06 3.09 3g3oA1 PHE 351 HD2 0.03 0.00 -0.12 -0.04 7.28 7.15 3g3oA1 PHE 351 HE2 0.12 -0.03 -0.08 -0.04 7.38 7.35 3g3oA1 PHE 351 HZ 0.19 0.10 0.05 -0.04 7.32 7.61 3g3oA1 ILE 352 H -0.03 0.58 -0.04 -0.55 8.25 8.21 3g3oA1 ILE 352 HA -0.15 0.18 0.77 -0.75 4.18 4.23 3g3oA1 ILE 352 HB 0.02 0.03 0.03 -0.04 1.89 1.93 3g3oA1 ILE 352 HG12 -0.51 0.08 -0.05 -0.04 1.49 0.97 3g3oA1 ILE 352 HG13 -1.64 0.08 -0.29 -0.04 1.21 -0.68 3g3oA1 ILE 352 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.94 3g3oA1 ILE 352 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.63 3g3oA1 PHE 353 H -0.04 0.46 -0.03 -0.55 8.34 8.19 3g3oA1 PHE 353 HA 0.06 0.27 1.00 -0.75 4.62 5.19 3g3oA1 PHE 353 HB2 0.07 0.04 0.07 -0.04 3.15 3.28 3g3oA1 PHE 353 HB3 0.05 -0.04 0.05 -0.04 3.06 3.08 3g3oA1 PHE 353 HD2 0.10 0.00 -0.04 -0.04 7.28 7.30 3g3oA1 PHE 353 HE2 0.13 -0.12 -0.35 -0.04 7.38 7.00 3g3oA1 PHE 353 HZ 0.10 0.08 -0.31 -0.04 7.32 7.16 3g3oA1 GLU 354 H 0.09 0.34 0.05 -0.55 8.60 8.53 3g3oA1 GLU 354 HA 0.08 0.30 1.01 -0.75 4.29 4.93 3g3oA1 GLU 354 HB2 0.08 -0.04 0.17 -0.04 2.09 2.27 3g3oA1 GLU 354 HB3 0.06 -0.04 0.18 -0.04 1.99 2.15 3g3oA1 GLU 354 HG2 0.08 0.03 -0.07 -0.04 2.34 2.35 3g3oA1 GLU 354 HG3 0.17 -0.01 -0.32 -0.04 2.34 2.14 3g3oA1 GLY 355 H -0.04 0.22 -0.18 -0.55 8.43 7.90 3g3oA1 GLY 355 HA2 -0.11 0.08 0.28 -0.51 4.01 3.74 3g3oA1 GLY 355 HA3 -0.03 0.02 0.32 -0.51 4.01 3.81 3g3oA1 ASP 356 H 0.01 0.34 -0.40 -0.55 8.40 7.80 3g3oA1 ASP 356 HA 0.05 0.06 0.43 -0.75 4.63 4.41 3g3oA1 ASP 356 HB2 0.09 0.12 -0.02 -0.04 2.71 2.86 3g3oA1 ASP 356 HB3 0.16 -0.09 -0.21 -0.04 2.70 2.52 3g3oA1 LYS 357 H 0.05 0.16 0.22 -0.55 8.42 8.30 3g3oA1 LYS 357 HA 0.06 0.23 0.78 -0.75 4.32 4.63 3g3oA1 LYS 357 HB2 0.01 0.01 0.11 -0.04 1.87 1.95 3g3oA1 LYS 357 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 3g3oA1 LYS 357 HG2 0.01 0.08 -0.17 -0.04 1.46 1.33 3g3oA1 LYS 357 HG3 0.01 0.15 0.03 -0.04 1.46 1.60 3g3oA1 LYS 357 HD2 0.00 -0.06 0.01 -0.04 1.69 1.60 3g3oA1 LYS 357 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 3g3oA1 LYS 357 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 3g3oA1 LYS 357 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 3g3oA1 LYS 358 H 0.10 0.13 -0.12 -0.55 8.42 7.98 3g3oA1 LYS 358 HA -0.00 0.10 0.15 -0.75 4.32 3.82 3g3oA1 LYS 358 HB2 0.08 0.06 0.06 -0.04 1.87 2.03 3g3oA1 LYS 358 HB3 0.09 0.03 0.10 -0.04 1.79 1.96 3g3oA1 LYS 358 HG2 0.30 -0.12 -0.01 -0.04 1.46 1.59 3g3oA1 LYS 358 HG3 0.35 0.03 -0.21 -0.04 1.46 1.58 3g3oA1 LYS 358 HD2 0.12 0.03 0.00 -0.04 1.69 1.80 3g3oA1 LYS 358 HD3 0.16 0.01 -0.00 -0.04 1.68 1.80 3g3oA1 LYS 358 HE2 0.06 0.04 -0.01 -0.04 2.99 3.04 3g3oA1 LYS 358 HE3 0.23 -0.01 -0.04 -0.04 2.99 3.12 3g3oA1 PHE 359 H 0.20 0.15 -0.16 -0.55 8.34 7.97 3g3oA1 PHE 359 HA -0.52 0.09 0.47 -0.75 4.62 3.91 3g3oA1 PHE 359 HB2 -0.40 0.00 0.06 -0.04 3.15 2.78 3g3oA1 PHE 359 HB3 -0.16 0.05 0.03 -0.04 3.06 2.95 3g3oA1 PHE 359 HD2 -1.09 0.02 -0.06 -0.04 7.28 6.10 3g3oA1 PHE 359 HE2 -0.18 0.11 0.04 -0.04 7.38 7.31 3g3oA1 PHE 359 HZ -0.17 0.11 0.04 -0.04 7.32 7.26 3g3oA1 LYS 360 H -0.22 0.15 -0.20 -0.55 8.42 7.59 3g3oA1 LYS 360 HA -1.41 0.06 0.55 -0.75 4.32 2.77 3g3oA1 LYS 360 HB2 -0.73 0.02 0.09 -0.04 1.87 1.21 3g3oA1 LYS 360 HB3 -0.28 0.17 0.12 -0.04 1.79 1.76 3g3oA1 LYS 360 HG2 -0.35 -0.05 -0.25 -0.04 1.46 0.78 3g3oA1 LYS 360 HG3 -0.65 0.00 0.03 -0.04 1.46 0.80 3g3oA1 LYS 360 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 3g3oA1 LYS 360 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 3g3oA1 LYS 360 HE2 -0.10 0.08 0.03 -0.04 2.99 2.96 3g3oA1 LYS 360 HE3 -0.09 -0.04 -0.08 -0.04 2.99 2.74 3g3oA1 GLU 361 H -0.21 0.51 -0.10 -0.55 8.60 8.25 3g3oA1 GLU 361 HA -0.15 0.02 0.36 -0.75 4.29 3.76 3g3oA1 GLU 361 HB2 -0.08 0.00 0.14 -0.04 2.09 2.12 3g3oA1 GLU 361 HB3 -0.08 -0.01 -0.01 -0.04 1.99 1.85 3g3oA1 GLU 361 HG2 -0.06 -0.01 0.02 -0.04 2.34 2.24 3g3oA1 GLU 361 HG3 -0.09 0.07 0.05 -0.04 2.34 2.33 3g3oA1 GLN 362 H -0.21 0.71 0.02 -0.55 8.47 8.45 3g3oA1 GLN 362 HA -0.12 0.02 0.49 -0.75 4.36 3.99 3g3oA1 GLN 362 HB2 -0.29 0.05 0.12 -0.04 2.15 1.98 3g3oA1 GLN 362 HB3 -0.13 -0.03 0.05 -0.04 2.02 1.87 3g3oA1 GLN 362 HG2 -0.03 -0.03 0.04 -0.04 2.40 2.34 3g3oA1 GLN 362 HG3 -0.06 0.19 0.14 -0.04 2.39 2.62 3g3oA1 GLN 362 HE21 0.27 -0.02 -0.03 -0.04 6.97 7.14 3g3oA1 GLN 362 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 3g3oA1 THR 363 H -0.52 0.52 -0.30 -0.55 8.28 7.43 3g3oA1 THR 363 HA -0.31 0.00 0.42 -0.75 4.39 3.75 3g3oA1 THR 363 HB -0.58 0.11 0.24 -0.04 4.32 4.05 3g3oA1 THR 363 HG23 -0.13 -0.02 -0.07 -0.04 1.22 0.96 3g3oA1 LEU 364 H -0.25 0.65 0.00 -0.55 8.37 8.23 3g3oA1 LEU 364 HA -0.08 -0.00 0.38 -0.75 4.35 3.90 3g3oA1 LEU 364 HB2 -0.12 0.10 0.15 -0.04 1.64 1.72 3g3oA1 LEU 364 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 3g3oA1 LEU 364 HG -0.13 0.06 0.06 -0.04 1.64 1.59 3g3oA1 LEU 364 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 3g3oA1 LEU 364 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 3g3oA1 LYS 365 H -0.12 0.58 -0.15 -0.55 8.42 8.17 3g3oA1 LYS 365 HA -0.06 -0.00 0.44 -0.75 4.32 3.95 3g3oA1 LYS 365 HB2 -0.07 0.03 0.13 -0.04 1.87 1.92 3g3oA1 LYS 365 HB3 -0.08 0.08 0.19 -0.04 1.79 1.93 3g3oA1 LYS 365 HG2 -0.04 0.00 -0.19 -0.04 1.46 1.18 3g3oA1 LYS 365 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 3g3oA1 LYS 365 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 3g3oA1 LYS 365 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 3g3oA1 LYS 365 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3g3oA1 LYS 365 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3g3oA1 LYS 366 H -0.10 0.60 -0.07 -0.55 8.42 8.30 3g3oA1 LYS 366 HA -0.05 0.02 0.49 -0.75 4.32 4.03 3g3oA1 LYS 366 HB2 -0.10 0.15 0.22 -0.04 1.87 2.09 3g3oA1 LYS 366 HB3 -0.06 -0.03 -0.04 -0.04 1.79 1.62 3g3oA1 LYS 366 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.38 3g3oA1 LYS 366 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 3g3oA1 LYS 366 HD2 -0.10 0.12 0.03 -0.04 1.69 1.69 3g3oA1 LYS 366 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.54 3g3oA1 LYS 366 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 3g3oA1 LYS 366 HE3 -0.07 -0.11 0.03 -0.04 2.99 2.81 3g3oA1 LEU 367 H -0.07 0.63 -0.08 -0.55 8.37 8.30 3g3oA1 LEU 367 HA -0.03 0.02 0.41 -0.75 4.35 3.99 3g3oA1 LEU 367 HB2 -0.04 0.09 0.17 -0.04 1.64 1.82 3g3oA1 LEU 367 HB3 -0.03 -0.10 0.02 -0.04 1.64 1.49 3g3oA1 LEU 367 HG -0.06 0.13 0.07 -0.04 1.64 1.74 3g3oA1 LEU 367 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 3g3oA1 LEU 367 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.81 3g3oA1 LYS 368 H -0.04 0.60 -0.21 -0.55 8.42 8.21 3g3oA1 LYS 368 HA -0.02 0.04 0.40 -0.75 4.32 3.99 3g3oA1 LYS 368 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 3g3oA1 LYS 368 HB3 -0.03 0.10 0.15 -0.04 1.79 1.97 3g3oA1 LYS 368 HG2 -0.02 0.01 -0.13 -0.04 1.46 1.29 3g3oA1 LYS 368 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 3g3oA1 LYS 368 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 3g3oA1 LYS 368 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 3g3oA1 LYS 368 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 3g3oA1 LYS 368 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3g3oA1 GLU 369 H -0.03 0.48 -0.13 -0.55 8.60 8.38 3g3oA1 GLU 369 HA -0.02 0.00 0.45 -0.75 4.29 3.97 3g3oA1 GLU 369 HB2 -0.03 0.12 0.17 -0.04 2.09 2.32 3g3oA1 GLU 369 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 3g3oA1 GLU 369 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.27 3g3oA1 GLU 369 HG3 -0.03 0.14 0.11 -0.04 2.34 2.52 3g3oA1 SER 370 H -0.02 0.36 -0.27 -0.55 8.46 7.98 3g3oA1 SER 370 HA -0.01 0.17 0.82 -0.75 4.49 4.71 3g3oA1 SER 370 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 3g3oA1 SER 370 HB3 -0.02 -0.04 0.06 -0.04 3.93 3.90 3g3oA1 GLY 371 H -0.02 0.31 -0.28 -0.55 8.43 7.90 3g3oA1 GLY 371 HA2 -0.01 0.05 0.17 -0.51 4.01 3.71 3g3oA1 GLY 371 HA3 -0.01 0.10 0.49 -0.51 4.01 4.08 3g3oA1 THR 372 H -0.01 0.43 0.08 -0.55 8.28 8.23 3g3oA1 THR 372 HA -0.01 -0.01 0.52 -0.75 4.39 4.13 3g3oA1 THR 372 HB -0.01 0.01 -0.07 -0.04 4.32 4.20 3g3oA1 THR 372 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 3g3oA1 ALA 373 H -0.01 0.10 0.21 -0.55 8.40 8.15 3g3oA1 ALA 373 HA -0.01 0.13 0.44 -0.75 4.34 4.15 3g3oA1 ALA 373 HB3 -0.00 -0.00 0.16 -0.04 1.41 1.52 3g3oA1 GLY 374 H -0.00 0.22 0.20 -0.55 8.43 8.29 3g3oA1 GLY 374 HA2 -0.01 0.11 0.51 -0.51 4.01 4.11 3g3oA1 GLY 374 HA3 -0.00 0.10 0.34 -0.51 4.01 3.94 3g3oA1 ARG 375 H -0.00 0.11 -0.19 -0.55 8.46 7.82 3g3oA1 ARG 375 HA -0.00 0.10 0.34 -0.75 4.34 4.02 3g3oA1 ARG 375 HB2 -0.00 0.07 0.02 -0.04 1.90 1.95 3g3oA1 ARG 375 HB3 -0.00 0.04 0.08 -0.04 1.80 1.88 3g3oA1 ARG 375 HG2 -0.00 -0.14 0.04 -0.04 1.67 1.53 3g3oA1 ARG 375 HG3 -0.00 0.03 -0.05 -0.04 1.67 1.62 3g3oA1 ARG 375 HD2 -0.00 0.06 -0.01 -0.04 3.22 3.23 3g3oA1 ARG 375 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 3g3oA1 ASP 376 H -0.00 0.15 -0.31 -0.55 8.40 7.69 3g3oA1 ASP 376 HA -0.00 0.09 0.55 -0.75 4.63 4.51 3g3oA1 ASP 376 HB2 -0.00 0.12 0.08 -0.04 2.71 2.86 3g3oA1 ASP 376 HB3 -0.00 0.02 -0.05 -0.04 2.70 2.63 3g3oA1 LEU 377 H -0.00 0.58 -0.05 -0.55 8.37 8.35 3g3oA1 LEU 377 HA 0.00 0.02 0.44 -0.75 4.35 4.07 3g3oA1 LEU 377 HB2 -0.00 0.07 0.14 -0.04 1.64 1.80 3g3oA1 LEU 377 HB3 -0.01 -0.04 0.00 -0.04 1.64 1.56 3g3oA1 LEU 377 HG -0.01 0.14 -0.23 -0.04 1.64 1.50 3g3oA1 LEU 377 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 3g3oA1 LEU 377 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 3g3oA1 GLU 378 H 0.00 0.58 -0.26 -0.55 8.60 8.38 3g3oA1 GLU 378 HA 0.01 0.02 0.31 -0.75 4.29 3.88 3g3oA1 GLU 378 HB2 0.00 0.10 0.10 -0.04 2.09 2.26 3g3oA1 GLU 378 HB3 0.00 0.08 0.03 -0.04 1.99 2.07 3g3oA1 GLU 378 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 3g3oA1 GLU 378 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 3g3oA1 ARG 379 H 0.01 0.35 -0.22 -0.55 8.46 8.04 3g3oA1 ARG 379 HA 0.00 0.03 0.45 -0.75 4.34 4.08 3g3oA1 ARG 379 HB2 -0.00 0.11 0.18 -0.04 1.90 2.15 3g3oA1 ARG 379 HB3 -0.00 0.05 0.17 -0.04 1.80 1.98 3g3oA1 ARG 379 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.62 3g3oA1 ARG 379 HG3 -0.01 -0.06 -0.00 -0.04 1.67 1.55 3g3oA1 ARG 379 HD2 -0.01 0.00 0.02 -0.04 3.22 3.20 3g3oA1 ARG 379 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 3g3oA1 LEU 380 H 0.01 0.61 -0.08 -0.55 8.37 8.37 3g3oA1 LEU 380 HA -0.02 0.01 0.48 -0.75 4.35 4.07 3g3oA1 LEU 380 HB2 0.02 0.03 0.14 -0.04 1.64 1.79 3g3oA1 LEU 380 HB3 0.06 0.13 0.18 -0.04 1.64 1.97 3g3oA1 LEU 380 HG 0.33 -0.03 -0.15 -0.04 1.64 1.74 3g3oA1 LEU 380 HD13 -0.14 -0.02 0.10 -0.04 0.93 0.82 3g3oA1 LEU 380 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.90 3g3oA1 GLU 381 H 0.06 0.60 -0.15 -0.55 8.60 8.57 3g3oA1 GLU 381 HA 0.20 -0.04 0.49 -0.75 4.29 4.20 3g3oA1 GLU 381 HB2 0.04 -0.03 0.09 -0.04 2.09 2.14 3g3oA1 GLU 381 HB3 0.04 0.14 0.16 -0.04 1.99 2.29 3g3oA1 GLU 381 HG2 0.03 0.03 -0.13 -0.04 2.34 2.24 3g3oA1 GLU 381 HG3 0.06 -0.08 -0.05 -0.04 2.34 2.22 3g3oA1 GLU 382 H 0.04 0.52 -0.18 -0.55 8.60 8.43 3g3oA1 GLU 382 HA 0.05 0.00 0.47 -0.75 4.29 4.06 3g3oA1 GLU 382 HB2 0.01 0.12 0.18 -0.04 2.09 2.35 3g3oA1 GLU 382 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 3g3oA1 GLU 382 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 3g3oA1 GLU 382 HG3 0.02 0.07 0.06 -0.04 2.34 2.45 3g3oA1 ASP 383 H 0.01 0.58 -0.11 -0.55 8.40 8.33 3g3oA1 ASP 383 HA -0.03 -0.00 0.45 -0.75 4.63 4.29 3g3oA1 ASP 383 HB2 -0.13 0.15 0.24 -0.04 2.71 2.93 3g3oA1 ASP 383 HB3 -0.18 -0.05 -0.05 -0.04 2.70 2.38 3g3oA1 PHE 384 H 0.12 0.63 -0.03 -0.55 8.34 8.50 3g3oA1 PHE 384 HA 0.13 -0.00 0.38 -0.75 4.62 4.38 3g3oA1 PHE 384 HB2 0.05 0.13 0.19 -0.04 3.15 3.47 3g3oA1 PHE 384 HB3 0.17 -0.05 -0.05 -0.04 3.06 3.10 3g3oA1 PHE 384 HD2 -0.00 0.07 -0.04 -0.04 7.28 7.27 3g3oA1 PHE 384 HE2 -0.09 -0.02 -0.04 -0.04 7.38 7.20 3g3oA1 PHE 384 HZ -0.15 0.04 -0.00 -0.04 7.32 7.16 3g3oA1 SER 385 H 0.19 0.56 -0.17 -0.55 8.46 8.49 3g3oA1 SER 385 HA 0.12 0.00 0.41 -0.75 4.49 4.27 3g3oA1 SER 385 HB2 0.07 0.10 0.12 -0.04 3.95 4.19 3g3oA1 SER 385 HB3 0.06 -0.05 0.03 -0.04 3.93 3.92 3g3oA1 GLU 386 H 0.07 0.71 -0.09 -0.55 8.60 8.74 3g3oA1 GLU 386 HA 0.05 0.01 0.41 -0.75 4.29 4.00 3g3oA1 GLU 386 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.07 3g3oA1 GLU 386 HB3 0.01 0.23 0.16 -0.04 1.99 2.34 3g3oA1 GLU 386 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 3g3oA1 GLU 386 HG3 -0.03 0.03 -0.48 -0.04 2.34 1.82 3g3oA1 ILE 387 H 0.07 0.54 -0.15 -0.55 8.25 8.16 3g3oA1 ILE 387 HA 0.07 0.04 0.43 -0.75 4.18 3.97 3g3oA1 ILE 387 HB 0.14 0.08 0.08 -0.04 1.89 2.15 3g3oA1 ILE 387 HG12 -0.05 -0.03 -0.05 -0.04 1.49 1.31 3g3oA1 ILE 387 HG13 -0.03 0.06 0.01 -0.04 1.21 1.21 3g3oA1 ILE 387 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.75 3g3oA1 ILE 387 HD13 -0.08 -0.01 -0.17 -0.04 0.88 0.58 3g3oA1 GLN 388 H 0.15 0.57 -0.07 -0.55 8.47 8.57 3g3oA1 GLN 388 HA -0.21 0.05 0.37 -0.75 4.36 3.82 3g3oA1 GLN 388 HB2 -0.36 0.03 0.12 -0.04 2.15 1.90 3g3oA1 GLN 388 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 3g3oA1 GLN 388 HG2 -0.22 -0.05 -0.08 -0.04 2.40 2.01 3g3oA1 GLN 388 HG3 -0.60 0.13 0.10 -0.04 2.39 1.97 3g3oA1 GLN 388 HE21 -0.23 0.38 -0.14 -0.04 6.97 6.94 3g3oA1 GLN 388 HE22 -0.73 0.42 0.16 -0.04 7.69 7.50 3g3oA1 ASN 389 H 0.05 0.60 -0.22 -0.55 8.53 8.41 3g3oA1 ASN 389 HA 0.00 -0.00 0.45 -0.75 4.76 4.45 3g3oA1 ASN 389 HB2 0.06 0.14 0.15 -0.04 2.88 3.18 3g3oA1 ASN 389 HB3 0.05 -0.06 0.02 -0.04 2.79 2.76 3g3oA1 ASN 389 HD21 0.03 -0.09 -0.01 -0.04 7.03 6.91 3g3oA1 ASN 389 HD22 0.04 -0.00 -0.08 -0.04 7.74 7.66 3g3oA1 PHE 390 H 0.19 0.49 -0.24 -0.55 8.34 8.23 3g3oA1 PHE 390 HA -0.00 -0.01 0.38 -0.75 4.62 4.23 3g3oA1 PHE 390 HB2 -0.01 0.12 0.14 -0.04 3.15 3.35 3g3oA1 PHE 390 HB3 -0.04 0.16 0.16 -0.04 3.06 3.29 3g3oA1 PHE 390 HD2 -0.04 0.00 -0.07 -0.04 7.28 7.13 3g3oA1 PHE 390 HE2 -0.01 -0.02 -0.14 -0.04 7.38 7.17 3g3oA1 PHE 390 HZ 0.02 0.04 -0.12 -0.04 7.32 7.22 3g3oA1 ILE 391 H 0.04 0.53 -0.21 -0.55 8.25 8.05 3g3oA1 ILE 391 HA -0.16 -0.05 0.38 -0.75 4.18 3.59 3g3oA1 ILE 391 HB -0.09 0.13 0.17 -0.04 1.89 2.07 3g3oA1 ILE 391 HG12 -0.20 -0.08 -0.07 -0.04 1.49 1.09 3g3oA1 ILE 391 HG13 -0.03 0.13 0.00 -0.04 1.21 1.27 3g3oA1 ILE 391 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 3g3oA1 ILE 391 HD13 -0.14 -0.03 -0.12 -0.04 0.88 0.55 3g3oA1 ILE 392 H -0.04 0.55 -0.09 -0.55 8.25 8.11 3g3oA1 ILE 392 HA -0.01 0.08 0.38 -0.75 4.18 3.87 3g3oA1 ILE 392 HB -0.02 0.00 0.19 -0.04 1.89 2.02 3g3oA1 ILE 392 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.40 3g3oA1 ILE 392 HG13 -0.07 0.20 0.11 -0.04 1.21 1.40 3g3oA1 ILE 392 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 3g3oA1 ILE 392 HD13 -0.05 -0.05 -0.03 -0.04 0.88 0.71 3g3oA1 LYS 393 H -0.02 0.78 0.06 -0.55 8.42 8.69 3g3oA1 LYS 393 HA -0.01 -0.02 0.33 -0.75 4.32 3.87 3g3oA1 LYS 393 HB2 0.01 -0.06 0.12 -0.04 1.87 1.90 3g3oA1 LYS 393 HB3 -0.00 0.11 0.10 -0.04 1.79 1.96 3g3oA1 LYS 393 HG2 -0.00 0.01 -0.24 -0.04 1.46 1.18 3g3oA1 LYS 393 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 3g3oA1 LYS 393 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 3g3oA1 LYS 393 HD3 0.06 0.02 -0.05 -0.04 1.68 1.66 3g3oA1 LYS 393 HE2 0.04 0.01 -0.06 -0.04 2.99 2.94 3g3oA1 LYS 393 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 3g3oA1 ASN 394 H -0.12 0.34 -0.59 -0.55 8.53 7.61 3g3oA1 ASN 394 HA -0.05 0.16 0.78 -0.75 4.76 4.89 3g3oA1 ASN 394 HB2 -0.36 0.14 0.02 -0.04 2.88 2.64 3g3oA1 ASN 394 HB3 -0.14 -0.16 0.10 -0.04 2.79 2.55 3g3oA1 ASN 394 HD21 -0.05 -0.08 -0.03 -0.04 7.03 6.83 3g3oA1 ASN 394 HD22 -0.67 0.43 0.10 -0.04 7.74 7.55 3g3oA1 GLU 395 H -0.03 0.44 -0.24 -0.55 8.60 8.23 3g3oA1 GLU 395 HA 0.03 0.12 0.38 -0.75 4.29 4.07 3g3oA1 GLU 395 HB2 0.03 -0.01 -0.05 -0.04 2.09 2.03 3g3oA1 GLU 395 HB3 0.04 -0.07 0.22 -0.04 1.99 2.15 3g3oA1 GLU 395 HG2 0.03 0.08 0.06 -0.04 2.34 2.46 3g3oA1 GLU 395 HG3 0.01 0.06 -0.17 -0.04 2.34 2.20 3g3oA1 LEU 396 H -0.01 0.42 -0.03 -0.55 8.37 8.20 3g3oA1 LEU 396 HA 0.10 0.02 0.23 -0.75 4.35 3.94 3g3oA1 LEU 396 HB2 0.06 -0.02 0.00 -0.04 1.64 1.65 3g3oA1 LEU 396 HB3 0.24 -0.07 -0.09 -0.04 1.64 1.68 3g3oA1 LEU 396 HG -0.25 0.10 -0.10 -0.04 1.64 1.35 3g3oA1 LEU 396 HD13 -0.53 -0.02 -0.22 -0.04 0.93 0.12 3g3oA1 LEU 396 HD23 -0.06 -0.00 -0.24 -0.04 0.89 0.54 3g3oA1 GLN 397 H 0.18 0.56 0.41 -0.55 8.47 9.08 3g3oA1 GLN 397 HA 0.22 0.19 0.61 -0.75 4.36 4.63 3g3oA1 GLN 397 HB2 0.13 0.06 0.12 -0.04 2.15 2.42 3g3oA1 GLN 397 HB3 0.16 0.06 -0.06 -0.04 2.02 2.14 3g3oA1 GLN 397 HG2 0.11 0.04 0.09 -0.04 2.40 2.59 3g3oA1 GLN 397 HG3 -0.01 0.05 -0.37 -0.04 2.39 2.02 3g3oA1 GLN 397 HE21 0.16 -0.02 -0.06 -0.04 6.97 7.01 3g3oA1 GLN 397 HE22 0.13 0.08 0.00 -0.04 7.69 7.86 3g3oA1 PRO 398 HA -0.69 0.08 0.52 -0.51 4.44 3.84 3g3oA1 PRO 398 HB2 -0.06 0.08 0.03 -0.04 2.28 2.28 3g3oA1 PRO 398 HB3 -0.17 0.00 0.02 -0.04 2.02 1.83 3g3oA1 PRO 398 HG2 0.06 0.10 0.06 -0.04 2.03 2.21 3g3oA1 PRO 398 HG3 -0.77 -0.03 0.01 -0.04 2.03 1.20 3g3oA1 PRO 398 HD2 0.13 0.13 0.16 -0.04 3.68 4.05 3g3oA1 PRO 398 HD3 -0.07 0.13 0.11 -0.04 3.65 3.78 3g3oA1 VAL 399 H 0.00 0.64 0.41 -0.55 8.24 8.74 3g3oA1 VAL 399 HA -0.11 0.06 0.82 -0.75 4.13 4.15 3g3oA1 VAL 399 HB 0.34 0.06 0.04 -0.04 2.12 2.52 3g3oA1 VAL 399 HG13 0.27 -0.03 -0.15 -0.04 0.97 1.02 3g3oA1 VAL 399 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.75 3g3oA1 PHE 400 H 0.16 0.39 0.30 -0.55 8.34 8.64 3g3oA1 PHE 400 HA 0.19 0.13 0.74 -0.75 4.62 4.93 3g3oA1 PHE 400 HB2 0.25 0.12 -0.05 -0.04 3.15 3.43 3g3oA1 PHE 400 HB3 0.42 -0.05 -0.32 -0.04 3.06 3.07 3g3oA1 PHE 400 HD2 0.34 0.05 -0.20 -0.04 7.28 7.44 3g3oA1 PHE 400 HE2 0.21 0.02 -0.11 -0.04 7.38 7.46 3g3oA1 PHE 400 HZ -0.16 0.02 0.05 -0.04 7.32 7.20 3g3oA1 ARG 401 H 0.36 0.70 0.37 -0.55 8.46 9.34 3g3oA1 ARG 401 HA 0.04 0.24 1.10 -0.75 4.34 4.96 3g3oA1 ARG 401 HB2 0.14 -0.06 -0.05 -0.04 1.90 1.89 3g3oA1 ARG 401 HB3 0.17 -0.01 0.07 -0.04 1.80 1.99 3g3oA1 ARG 401 HG2 0.03 0.14 -0.30 -0.04 1.67 1.50 3g3oA1 ARG 401 HG3 -0.01 -0.06 -0.22 -0.04 1.67 1.34 3g3oA1 ARG 401 HD2 0.06 -0.00 -0.13 -0.04 3.22 3.11 3g3oA1 ARG 401 HD3 -0.09 -0.00 -0.10 -0.04 3.22 2.99 3g3oA1 THR 402 H 0.20 0.76 0.48 -0.55 8.28 9.17 3g3oA1 THR 402 HA 0.39 0.30 1.08 -0.75 4.39 5.40 3g3oA1 THR 402 HB 0.43 -0.05 0.14 -0.04 4.32 4.80 3g3oA1 THR 402 HG23 0.24 0.00 -0.08 -0.04 1.22 1.35 3g3oA1 VAL 403 H 0.12 0.71 0.43 -0.55 8.24 8.94 3g3oA1 VAL 403 HA -0.09 0.40 1.09 -0.75 4.13 4.78 3g3oA1 VAL 403 HB -0.00 -0.02 0.14 -0.04 2.12 2.20 3g3oA1 VAL 403 HG13 -0.11 0.01 -0.02 -0.04 0.97 0.81 3g3oA1 VAL 403 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 3g3oA1 TYR 404 H -0.36 0.46 0.39 -0.55 8.29 8.22 3g3oA1 TYR 404 HA -0.03 0.29 0.49 -0.75 4.56 4.56 3g3oA1 TYR 404 HB2 0.01 0.09 0.00 -0.04 3.06 3.12 3g3oA1 TYR 404 HB3 -0.01 -0.00 -0.19 -0.04 2.98 2.73 3g3oA1 TYR 404 HD2 0.02 0.03 -0.53 -0.04 7.15 6.62 3g3oA1 TYR 404 HE2 0.02 -0.01 -0.20 -0.04 6.85 6.62 3g3oA1 THR 405 H 0.11 0.52 0.27 -0.55 8.28 8.64 3g3oA1 THR 405 HA -0.07 0.20 0.94 -0.75 4.39 4.71 3g3oA1 THR 405 HB 0.01 0.11 0.03 -0.04 4.32 4.42 3g3oA1 THR 405 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.99 3g3oA1 ARG 406 H 0.01 0.26 0.15 -0.55 8.46 8.34 3g3oA1 ARG 406 HA 0.16 0.32 1.13 -0.75 4.34 5.19 3g3oA1 ARG 406 HB2 0.30 -0.02 -0.11 -0.04 1.90 2.03 3g3oA1 ARG 406 HB3 0.07 -0.03 0.04 -0.04 1.80 1.84 3g3oA1 ARG 406 HG2 0.05 -0.07 -0.46 -0.04 1.67 1.14 3g3oA1 ARG 406 HG3 0.11 0.10 -0.22 -0.04 1.67 1.62 3g3oA1 ARG 406 HD2 0.09 -0.03 -0.13 -0.04 3.22 3.10 3g3oA1 ARG 406 HD3 0.07 -0.02 -0.16 -0.04 3.22 3.08 3g3oA1 THR 407 H 0.08 0.85 0.36 -0.55 8.28 9.03 3g3oA1 THR 407 HA -0.08 0.19 0.94 -0.75 4.39 4.68 3g3oA1 THR 407 HB 0.10 -0.04 0.15 -0.04 4.32 4.49 3g3oA1 THR 407 HG23 -0.37 0.01 -0.11 -0.04 1.22 0.71 3g3oA1 ALA 408 H -0.21 0.25 0.16 -0.55 8.40 8.05 3g3oA1 ALA 408 HA 0.05 0.29 1.08 -0.75 4.34 5.00 3g3oA1 ALA 408 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.31 3g3oA1 PHE 409 H 0.26 0.83 0.40 -0.55 8.34 9.28 3g3oA1 PHE 409 HA 0.03 0.26 1.01 -0.75 4.62 5.17 3g3oA1 PHE 409 HB2 0.09 -0.09 0.09 -0.04 3.15 3.19 3g3oA1 PHE 409 HB3 0.04 0.04 -0.20 -0.04 3.06 2.90 3g3oA1 PHE 409 HD2 0.03 0.18 -0.30 -0.04 7.28 7.15 3g3oA1 PHE 409 HE2 0.02 0.00 -0.17 -0.04 7.38 7.19 3g3oA1 PHE 409 HZ 0.02 -0.06 -0.09 -0.04 7.32 7.15 3g3oA1 GLN 410 H 0.14 0.64 0.13 -0.55 8.47 8.84 3g3oA1 GLN 410 HA 0.14 0.07 0.79 -0.75 4.36 4.60 3g3oA1 GLN 410 HB2 0.08 -0.02 -0.66 -0.04 2.15 1.51 3g3oA1 GLN 410 HB3 0.05 -0.01 -0.11 -0.04 2.02 1.91 3g3oA1 GLN 410 HG2 0.06 0.01 -0.33 -0.04 2.40 2.10 3g3oA1 GLN 410 HG3 0.08 0.08 0.02 -0.04 2.39 2.53 3g3oA1 GLN 410 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 3g3oA1 GLN 410 HE22 0.03 -0.04 -0.13 -0.04 7.69 7.52 3g3oA1 ILE 411 H 0.10 0.18 0.19 -0.55 8.25 8.17 3g3oA1 ILE 411 HA 0.05 0.15 0.81 -0.75 4.18 4.43 3g3oA1 ILE 411 HB 0.08 -0.06 0.22 -0.04 1.89 2.09 3g3oA1 ILE 411 HG12 0.05 0.03 0.10 -0.04 1.49 1.63 3g3oA1 ILE 411 HG13 0.08 -0.06 0.12 -0.04 1.21 1.31 3g3oA1 ILE 411 HG23 0.05 0.05 -0.08 -0.04 0.93 0.91 3g3oA1 ILE 411 HD13 0.07 0.02 0.08 -0.04 0.88 1.02 3g3oA1 PRO 412 HA 0.03 -0.02 0.40 -0.51 4.44 4.35 3g3oA1 PRO 412 HB2 0.02 0.01 0.04 -0.04 2.28 2.32 3g3oA1 PRO 412 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 3g3oA1 PRO 412 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 3g3oA1 PRO 412 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 3g3oA1 PRO 412 HD2 0.03 0.07 0.27 -0.04 3.68 4.01 3g3oA1 PRO 412 HD3 0.03 0.37 0.24 -0.04 3.65 4.25 3g3oA1 GLY 413 H 0.03 0.11 0.15 -0.55 8.43 8.18 3g3oA1 GLY 413 HA2 0.04 -0.01 0.31 -0.51 4.01 3.83 3g3oA1 GLY 413 HA3 0.03 0.03 0.32 -0.51 4.01 3.88 3g3oA1 ASP 414 H 0.06 0.49 -0.35 -0.55 8.40 8.05 3g3oA1 ASP 414 HA 0.07 0.08 0.98 -0.75 4.63 5.01 3g3oA1 ASP 414 HB2 0.06 0.06 -0.05 -0.04 2.71 2.75 3g3oA1 ASP 414 HB3 0.08 0.12 0.12 -0.04 2.70 2.98 3g3oA1 ASP 415 H 0.10 0.13 0.13 -0.55 8.40 8.22 3g3oA1 ASP 415 HA 0.18 0.19 0.49 -0.75 4.63 4.75 3g3oA1 ASP 415 HB2 0.16 -0.03 0.06 -0.04 2.71 2.86 3g3oA1 ASP 415 HB3 0.38 0.04 -0.10 -0.04 2.70 2.98 3g3oA1 LYS 416 H 0.10 0.02 0.01 -0.55 8.42 7.99 3g3oA1 LYS 416 HA 0.02 -0.02 0.35 -0.75 4.32 3.91 3g3oA1 LYS 416 HB2 0.10 0.02 0.14 -0.04 1.87 2.09 3g3oA1 LYS 416 HB3 0.06 0.03 0.09 -0.04 1.79 1.93 3g3oA1 LYS 416 HG2 0.05 -0.01 0.11 -0.04 1.46 1.58 3g3oA1 LYS 416 HG3 0.08 -0.05 0.13 -0.04 1.46 1.58 3g3oA1 LYS 416 HD2 0.12 0.05 0.05 -0.04 1.69 1.88 3g3oA1 LYS 416 HD3 0.12 0.01 0.04 -0.04 1.68 1.81 3g3oA1 LYS 416 HE2 0.07 0.01 0.05 -0.04 2.99 3.08 3g3oA1 LYS 416 HE3 0.09 0.01 0.03 -0.04 2.99 3.08 3g3oA1 ILE 417 H 0.13 0.17 -0.12 -0.55 8.25 7.88 3g3oA1 ILE 417 HA 0.12 0.34 1.09 -0.75 4.18 4.98 3g3oA1 ILE 417 HB 0.22 0.03 0.02 -0.04 1.89 2.11 3g3oA1 ILE 417 HG12 -0.03 0.05 -0.03 -0.04 1.49 1.43 3g3oA1 ILE 417 HG13 0.06 -0.20 -0.44 -0.04 1.21 0.59 3g3oA1 ILE 417 HG23 0.14 0.01 -0.07 -0.04 0.93 0.96 3g3oA1 ILE 417 HD13 0.10 0.02 0.06 -0.04 0.88 1.01 3g3oA1 ARG 418 H 0.15 0.00 0.30 -0.55 8.46 8.36 3g3oA1 ARG 418 H 0.15 0.00 0.30 -0.55 8.46 8.36 3g3oA1 ARG 418 HA 0.17 0.00 0.61 -0.75 4.34 4.37 3g3oA1 ARG 418 HA 0.17 0.00 0.61 -0.75 4.34 4.37 3g3oA1 ARG 418 HB2 0.14 0.00 -0.11 -0.04 1.90 1.88 3g3oA1 ARG 418 HB2 0.14 0.00 -0.11 -0.04 1.90 1.88 3g3oA1 ARG 418 HB3 0.13 0.00 0.08 -0.04 1.80 1.97 3g3oA1 ARG 418 HB3 0.13 0.00 0.08 -0.04 1.80 1.97 3g3oA1 ARG 418 HG2 0.12 0.00 0.11 -0.04 1.67 1.86 3g3oA1 ARG 418 HG2 0.12 0.00 0.11 -0.04 1.67 1.86 3g3oA1 ARG 418 HG3 0.08 -0.08 -0.03 -0.04 1.67 1.60 3g3oA1 ARG 418 HG3 0.08 -0.08 -0.03 -0.04 1.67 1.60 3g3oA1 ARG 418 HD2 0.10 -0.05 -0.18 -0.04 3.22 3.04 3g3oA1 ARG 418 HD2 0.10 -0.05 -0.18 -0.04 3.22 3.04 3g3oA1 ARG 418 HD3 0.13 0.00 -0.39 -0.04 3.22 2.92 3g3oA1 ARG 418 HD3 0.13 0.00 -0.39 -0.04 3.22 2.92 3g3oA1 VAL 419 H 0.22 0.71 0.33 -0.55 8.24 8.95 3g3oA1 VAL 419 HA 0.16 0.43 1.29 -0.75 4.13 5.26 3g3oA1 VAL 419 HB 0.24 -0.05 0.08 -0.04 2.12 2.34 3g3oA1 VAL 419 HG13 0.09 0.03 -0.22 -0.04 0.97 0.83 3g3oA1 VAL 419 HG23 0.18 -0.03 -0.22 -0.04 0.95 0.84 3g3oA1 THR 420 H 0.16 0.65 0.37 -0.55 8.28 8.91 3g3oA1 THR 420 HA 0.20 0.23 0.98 -0.75 4.39 5.05 3g3oA1 THR 420 HB 0.12 -0.02 0.02 -0.04 4.32 4.39 3g3oA1 THR 420 HG23 0.09 -0.04 -0.13 -0.04 1.22 1.10 3g3oA1 ILE 421 H 0.19 0.68 0.30 -0.55 8.25 8.86 3g3oA1 ILE 421 HA 0.14 0.36 0.65 -0.75 4.18 4.57 3g3oA1 ILE 421 HB 0.20 -0.07 0.10 -0.04 1.89 2.07 3g3oA1 ILE 421 HG12 0.12 0.10 -0.21 -0.04 1.49 1.46 3g3oA1 ILE 421 HG13 0.24 -0.04 -0.45 -0.04 1.21 0.92 3g3oA1 ILE 421 HG23 0.12 -0.03 -0.20 -0.04 0.93 0.78 3g3oA1 ILE 421 HD13 0.14 -0.02 -0.16 -0.04 0.88 0.80 3g3oA1 ASP 422 H 0.10 0.70 0.22 -0.55 8.40 8.87 3g3oA1 ASP 422 HA 0.17 0.38 1.06 -0.75 4.63 5.49 3g3oA1 ASP 422 HB2 -0.05 -0.04 0.19 -0.04 2.71 2.77 3g3oA1 ASP 422 HB3 -0.17 -0.00 -0.02 -0.04 2.70 2.47 3g3oA1 SER 423 H 0.14 0.68 0.37 -0.55 8.46 9.10 3g3oA1 SER 423 HA 0.08 0.14 0.91 -0.75 4.49 4.87 3g3oA1 SER 423 HB2 0.07 0.04 0.03 -0.04 3.95 4.05 3g3oA1 SER 423 HB3 0.05 -0.06 0.13 -0.04 3.93 4.01 3g3oA1 ASN 424 H 0.03 0.16 0.14 -0.55 8.53 8.31 3g3oA1 ASN 424 HA 0.00 0.05 0.34 -0.75 4.76 4.40 3g3oA1 ASN 424 HB2 0.03 0.08 0.07 -0.04 2.88 3.03 3g3oA1 ASN 424 HB3 0.00 0.01 0.17 -0.04 2.79 2.94 3g3oA1 ASN 424 HD21 0.02 0.02 -0.08 -0.04 7.03 6.95 3g3oA1 ASN 424 HD22 0.02 0.02 -0.14 -0.04 7.74 7.60 3g3oA1 ILE 425 H 0.03 0.07 -0.13 -0.55 8.25 7.68 3g3oA1 ILE 425 HA 0.04 0.33 0.58 -0.75 4.18 4.38 3g3oA1 ILE 425 HB 0.04 0.02 0.14 -0.04 1.89 2.05 3g3oA1 ILE 425 HG12 -0.04 0.00 -0.14 -0.04 1.49 1.28 3g3oA1 ILE 425 HG13 0.06 -0.12 -0.30 -0.04 1.21 0.82 3g3oA1 ILE 425 HG23 -0.36 -0.02 -0.16 -0.04 0.93 0.34 3g3oA1 ILE 425 HD13 0.04 0.06 0.00 -0.04 0.88 0.94 3g3oA1 VAL 426 H -0.06 0.63 0.53 -0.55 8.24 8.79 3g3oA1 VAL 426 HA -0.16 0.14 1.09 -0.75 4.13 4.45 3g3oA1 VAL 426 HB -0.00 -0.05 0.09 -0.04 2.12 2.12 3g3oA1 VAL 426 HG13 0.08 0.01 -0.12 -0.04 0.97 0.89 3g3oA1 VAL 426 HG23 -0.02 0.04 -0.17 -0.04 0.95 0.76 3g3oA1 PHE 427 H 0.06 0.79 0.44 -0.55 8.34 9.08 3g3oA1 PHE 427 HA 0.29 0.26 1.02 -0.75 4.62 5.43 3g3oA1 PHE 427 HB2 0.06 -0.04 0.15 -0.04 3.15 3.28 3g3oA1 PHE 427 HB3 0.07 -0.00 0.02 -0.04 3.06 3.11 3g3oA1 PHE 427 HD2 0.23 0.04 -0.08 -0.04 7.28 7.43 3g3oA1 PHE 427 HE2 0.15 0.00 -0.14 -0.04 7.38 7.35 3g3oA1 PHE 427 HZ -0.19 -0.03 -0.14 -0.04 7.32 6.92 3g3oA1 ILE 428 H 0.46 0.59 0.38 -0.55 8.25 9.13 3g3oA1 ILE 428 HA 0.23 0.34 1.20 -0.75 4.18 5.19 3g3oA1 ILE 428 HB 0.18 -0.09 0.09 -0.04 1.89 2.03 3g3oA1 ILE 428 HG12 0.13 0.06 -0.09 -0.04 1.49 1.55 3g3oA1 ILE 428 HG13 0.16 -0.06 -0.60 -0.04 1.21 0.66 3g3oA1 ILE 428 HG23 0.12 0.05 -0.06 -0.04 0.93 1.00 3g3oA1 ILE 428 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 3g3oA1 LYS 429 H 0.11 0.72 0.36 -0.55 8.42 9.06 3g3oA1 LYS 429 HA 0.25 0.04 0.58 -0.75 4.32 4.44 3g3oA1 LYS 429 HB2 0.06 -0.01 0.25 -0.04 1.87 2.12 3g3oA1 LYS 429 HB3 0.11 -0.14 0.12 -0.04 1.79 1.84 3g3oA1 LYS 429 HG2 -0.47 -0.04 0.03 -0.04 1.46 0.93 3g3oA1 LYS 429 HG3 -0.14 0.11 0.09 -0.04 1.46 1.48 3g3oA1 LYS 429 HD2 -0.05 -0.03 0.10 -0.04 1.69 1.67 3g3oA1 LYS 429 HD3 0.00 -0.15 0.05 -0.04 1.68 1.55 3g3oA1 LYS 429 HE2 -0.91 -0.11 -0.13 -0.04 2.99 1.81 3g3oA1 LYS 429 HE3 -0.31 0.27 0.11 -0.04 2.99 3.01 3g3oA1 GLU 430 H 0.21 0.64 0.36 -0.55 8.60 9.26 3g3oA1 GLU 430 HA 0.05 0.05 0.64 -0.75 4.29 4.28 3g3oA1 GLU 430 HB2 0.14 0.08 -0.40 -0.04 2.09 1.86 3g3oA1 GLU 430 HB3 0.11 -0.03 -0.34 -0.04 1.99 1.69 3g3oA1 GLU 430 HG2 0.05 0.09 -0.04 -0.04 2.34 2.40 3g3oA1 GLU 430 HG3 0.03 -0.06 0.03 -0.04 2.34 2.30 3g3oA1 ASP 431 H -0.01 -0.00 0.17 -0.55 8.40 8.00 3g3oA1 ASP 431 HA -0.27 0.52 0.82 -0.75 4.63 4.94 3g3oA1 ASP 431 HB2 -1.79 -0.02 0.19 -0.04 2.71 1.06 3g3oA1 ASP 431 HB3 -0.49 0.15 0.21 -0.04 2.70 2.53 3g3oA1 SER 432 H -0.33 0.29 0.10 -0.55 8.46 7.98 3g3oA1 SER 432 HA -0.08 0.11 0.84 -0.75 4.49 4.61 3g3oA1 SER 432 HB2 -0.05 0.04 0.10 -0.04 3.95 4.00 3g3oA1 SER 432 HB3 -0.05 -0.00 0.18 -0.04 3.93 4.02 3g3oA1 PHE 433 H -0.22 0.08 -0.17 -0.55 8.34 7.49 3g3oA1 PHE 433 HA -0.03 0.23 0.41 -0.75 4.62 4.47 3g3oA1 PHE 433 HB2 0.04 -0.09 0.09 -0.04 3.15 3.15 3g3oA1 PHE 433 HB3 -0.01 0.11 0.02 -0.04 3.06 3.14 3g3oA1 PHE 433 HD2 -0.01 0.04 -0.02 -0.04 7.28 7.25 3g3oA1 PHE 433 HE2 -0.33 0.04 -0.08 -0.04 7.38 6.97 3g3oA1 PHE 433 HZ -0.67 0.04 -0.11 -0.04 7.32 6.54 3g3oA1 ASP 434 H 0.12 0.00 -0.09 -0.55 8.40 7.88 3g3oA1 ASP 434 H 0.12 0.00 -0.09 -0.55 8.40 7.88 3g3oA1 ASP 434 HA 0.07 0.00 0.45 -0.75 4.63 4.40 3g3oA1 ASP 434 HA 0.07 0.00 0.45 -0.75 4.63 4.40 3g3oA1 ASP 434 HB2 0.08 0.00 0.04 -0.04 2.71 2.79 3g3oA1 ASP 434 HB2 0.08 0.00 0.04 -0.04 2.71 2.79 3g3oA1 ASP 434 HB3 0.04 0.27 -0.26 -0.04 2.70 2.70 3g3oA1 ASP 434 HB3 0.04 0.27 -0.26 -0.04 2.70 2.70 3g3oA1 ARG 435 H 0.03 0.13 0.20 -0.55 8.46 8.27 3g3oA1 ARG 435 HA 0.01 0.16 0.37 -0.75 4.34 4.13 3g3oA1 ARG 435 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 3g3oA1 ARG 435 HB3 0.00 0.03 0.10 -0.04 1.80 1.89 3g3oA1 ARG 435 HG2 0.01 0.09 0.10 -0.04 1.67 1.83 3g3oA1 ARG 435 HG3 0.02 -0.07 0.19 -0.04 1.67 1.77 3g3oA1 ARG 435 HD2 0.01 -0.03 0.05 -0.04 3.22 3.20 3g3oA1 ARG 435 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 3g3oA1 GLU 436 H 0.01 0.02 -0.08 -0.55 8.60 8.01 3g3oA1 GLU 436 HA -0.01 0.21 0.88 -0.75 4.29 4.61 3g3oA1 GLU 436 HB2 0.00 -0.02 -0.00 -0.04 2.09 2.03 3g3oA1 GLU 436 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 3g3oA1 GLU 436 HG2 -0.00 0.08 -0.06 -0.04 2.34 2.31 3g3oA1 GLU 436 HG3 0.00 -0.08 -0.10 -0.04 2.34 2.12 3g3oA1 ARG 437 H -0.01 0.11 0.05 -0.55 8.46 8.06 3g3oA1 ARG 437 HA -0.02 0.06 0.26 -0.75 4.34 3.88 3g3oA1 ARG 437 HB2 0.00 0.04 -0.27 -0.04 1.90 1.63 3g3oA1 ARG 437 HB3 -0.00 0.01 0.14 -0.04 1.80 1.90 3g3oA1 ARG 437 HG2 -0.02 0.04 0.02 -0.04 1.67 1.67 3g3oA1 ARG 437 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.54 3g3oA1 ARG 437 HD2 -0.00 -0.02 -0.09 -0.04 3.22 3.06 3g3oA1 ARG 437 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 3g3oA1 PRO 438 HA 0.01 -0.30 0.38 -0.51 4.44 4.02 3g3oA1 PRO 438 HB2 -0.04 0.28 -0.04 -0.04 2.28 2.44 3g3oA1 PRO 438 HB3 -0.01 0.15 -0.05 -0.04 2.02 2.06 3g3oA1 PRO 438 HG2 -0.04 -0.05 -0.12 -0.04 2.03 1.77 3g3oA1 PRO 438 HG3 -0.04 0.06 -0.00 -0.04 2.03 2.00 3g3oA1 PRO 438 HD2 -0.02 -0.10 -0.05 -0.04 3.68 3.46 3g3oA1 PRO 438 HD3 -0.01 0.28 -0.58 -0.04 3.65 3.31 3g3oA1 ILE 439 H -0.01 -0.04 0.17 -0.55 8.25 7.82 3g3oA1 ILE 439 HA -0.01 0.07 0.38 -0.75 4.18 3.87 3g3oA1 ILE 439 HB -0.00 0.01 0.15 -0.04 1.89 2.00 3g3oA1 ILE 439 HG12 0.03 0.05 0.05 -0.04 1.49 1.58 3g3oA1 ILE 439 HG13 0.03 -0.09 0.12 -0.04 1.21 1.23 3g3oA1 ILE 439 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 3g3oA1 ILE 439 HD13 0.07 -0.00 0.03 -0.04 0.88 0.93 3g3oA1 ARG 440 H -0.05 0.52 -0.06 -0.55 8.46 8.32 3g3oA1 ARG 440 HA -0.08 -0.01 0.72 -0.75 4.34 4.21 3g3oA1 ARG 440 HB2 -0.04 -0.10 -0.33 -0.04 1.90 1.38 3g3oA1 ARG 440 HB3 -0.06 0.03 -0.47 -0.04 1.80 1.25 3g3oA1 ARG 440 HG2 -0.06 0.28 -0.42 -0.04 1.67 1.43 3g3oA1 ARG 440 HG3 -0.10 -0.14 -0.56 -0.04 1.67 0.82 3g3oA1 ARG 440 HD2 0.10 0.13 -0.36 -0.04 3.22 3.04 3g3oA1 ARG 440 HD3 0.01 -0.14 -0.31 -0.04 3.22 2.73 3g3oA1 ASP 441 H -0.11 0.04 0.04 -0.55 8.40 7.82 3g3oA1 ASP 441 HA -0.08 0.15 0.47 -0.75 4.63 4.42 3g3oA1 ASP 441 HB2 -0.09 0.03 0.09 -0.04 2.71 2.70 3g3oA1 ASP 441 HB3 -0.11 -0.04 0.11 -0.04 2.70 2.62 3g3oA1 PRO 442 HA -0.17 0.15 0.23 -0.51 4.44 4.13 3g3oA1 PRO 442 HB2 -0.15 -0.01 -0.02 -0.04 2.28 2.05 3g3oA1 PRO 442 HB3 -0.11 0.06 0.13 -0.04 2.02 2.06 3g3oA1 PRO 442 HG2 -0.07 0.02 0.10 -0.04 2.03 2.03 3g3oA1 PRO 442 HG3 -0.06 0.12 0.12 -0.04 2.03 2.16 3g3oA1 PRO 442 HD2 -0.09 0.01 0.17 -0.04 3.68 3.73 3g3oA1 PRO 442 HD3 -0.07 0.15 0.25 -0.04 3.65 3.93 3g3oA1 ASN 443 H -0.20 0.01 -0.39 -0.55 8.53 7.41 3g3oA1 ASN 443 HA -0.80 0.27 0.81 -0.75 4.76 4.28 3g3oA1 ASN 443 HB2 -0.11 -0.04 0.01 -0.04 2.88 2.70 3g3oA1 ASN 443 HB3 -0.09 -0.03 0.13 -0.04 2.79 2.76 3g3oA1 ASN 443 HD21 -0.10 0.04 -0.07 -0.04 7.03 6.86 3g3oA1 ASN 443 HD22 -0.10 -0.03 -0.04 -0.04 7.74 7.53 3g3oA1 THR 444 H -0.14 0.62 -0.26 -0.55 8.28 7.95 3g3oA1 THR 444 HA 0.19 0.08 0.86 -0.75 4.39 4.76 3g3oA1 THR 444 HB -0.13 0.06 0.07 -0.04 4.32 4.28 3g3oA1 THR 444 HG23 -0.26 -0.05 0.01 -0.04 1.22 0.88 3g3oA1 TRP 445 H 0.39 0.07 0.07 -0.55 7.97 7.96 3g3oA1 TRP 445 HA 0.34 0.20 0.12 -0.75 4.62 4.53 3g3oA1 TRP 445 HB2 0.03 0.04 0.02 -0.04 3.23 3.28 3g3oA1 TRP 445 HB3 0.06 -0.05 -0.09 -0.04 3.23 3.12 3g3oA1 TRP 445 HD1 0.09 -0.06 0.04 -0.04 7.22 7.25 3g3oA1 TRP 445 HE1 -0.12 0.01 -0.02 -0.04 10.20 10.02 3g3oA1 TRP 445 HE3 0.01 0.04 -0.18 -0.04 7.59 7.42 3g3oA1 TRP 445 HZ2 -0.70 0.00 -0.06 -0.04 7.44 6.64 3g3oA1 TRP 445 HZ3 -0.33 0.01 -0.12 -0.04 7.13 6.65 3g3oA1 TRP 445 HH2 -1.62 0.03 -0.10 -0.04 7.19 5.45 3g3oA1 HIS 446 H -0.35 0.13 -0.39 -0.55 8.41 7.26 3g3oA1 HIS 446 HA -0.15 0.19 0.62 -0.75 4.63 4.54 3g3oA1 HIS 446 HB2 -0.42 0.05 -0.04 -0.04 3.26 2.81 3g3oA1 HIS 446 HB3 -1.27 0.06 -0.30 -0.04 3.20 1.65 3g3oA1 HIS 446 HD2 -2.14 -0.17 -0.09 -0.04 6.97 4.53 3g3oA1 HIS 446 HE1 -0.29 0.02 -0.14 -0.04 7.75 7.29 3g3oA1 ARG 447 H -0.05 0.19 0.06 -0.55 8.46 8.11 3g3oA1 ARG 447 HA -0.19 0.07 0.73 -0.75 4.34 4.19 3g3oA1 ARG 447 HB2 -0.05 0.02 0.08 -0.04 1.90 1.91 3g3oA1 ARG 447 HB3 -0.04 0.08 -0.00 -0.04 1.80 1.80 3g3oA1 ARG 447 HG2 0.04 0.01 0.08 -0.04 1.67 1.76 3g3oA1 ARG 447 HG3 0.01 -0.21 -0.04 -0.04 1.67 1.38 3g3oA1 ARG 447 HD2 0.04 0.12 0.09 -0.04 3.22 3.42 3g3oA1 ARG 447 HD3 0.07 0.06 0.01 -0.04 3.22 3.32 3g3oA1 THR 448 H -0.22 0.17 0.19 -0.55 8.28 7.87 3g3oA1 THR 448 HA -0.31 0.14 0.21 -0.75 4.39 3.67 3g3oA1 THR 448 HB -0.15 0.01 0.01 -0.04 4.32 4.16 3g3oA1 THR 448 HG23 -0.53 0.04 -0.06 -0.04 1.22 0.63 3g3oA1 ASP 449 H -0.05 0.10 -0.07 -0.55 8.40 7.82 3g3oA1 ASP 449 HA 0.03 0.08 0.46 -0.75 4.63 4.44 3g3oA1 ASP 449 HB2 0.14 0.07 0.02 -0.04 2.71 2.89 3g3oA1 ASP 449 HB3 0.05 -0.00 0.08 -0.04 2.70 2.79 3g3oA1 ILE 450 H 0.03 0.12 -0.20 -0.55 8.25 7.64 3g3oA1 ILE 450 HA 0.04 0.29 0.13 -0.75 4.18 3.89 3g3oA1 ILE 450 HB 0.05 0.01 -0.00 -0.04 1.89 1.90 3g3oA1 ILE 450 HG12 0.06 -0.02 -0.03 -0.04 1.49 1.46 3g3oA1 ILE 450 HG13 0.11 0.03 -0.26 -0.04 1.21 1.05 3g3oA1 ILE 450 HG23 0.04 -0.00 -0.03 -0.04 0.93 0.89 3g3oA1 ILE 450 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 3g3oA1 ASP 451 H 0.06 0.12 -0.53 -0.55 8.40 7.50 3g3oA1 ASP 451 HA 0.12 0.16 0.78 -0.75 4.63 4.93 3g3oA1 ASP 451 HB2 0.14 0.05 -0.05 -0.04 2.71 2.81 3g3oA1 ASP 451 HB3 0.10 -0.09 0.06 -0.04 2.70 2.73 3g3oA1 ALA 452 H 0.04 0.42 -0.25 -0.55 8.40 8.06 3g3oA1 ALA 452 HA 0.03 -0.04 0.33 -0.75 4.34 3.91 3g3oA1 ALA 452 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3g3oA1 ASN 453 H 0.03 0.10 0.11 -0.55 8.53 8.22 3g3oA1 ASN 453 HA 0.03 0.14 0.53 -0.75 4.76 4.70 3g3oA1 ASN 453 HB2 0.03 -0.00 0.13 -0.04 2.88 2.99 3g3oA1 ASN 453 HB3 0.02 -0.03 0.23 -0.04 2.79 2.97 3g3oA1 ASN 453 HD21 0.01 -0.00 -0.00 -0.04 7.03 7.00 3g3oA1 ASN 453 HD22 0.02 -0.01 0.05 -0.04 7.74 7.75 3g3oA1 VAL 454 H 0.02 0.56 0.11 -0.55 8.24 8.38 3g3oA1 VAL 454 HA 0.01 0.15 0.77 -0.75 4.13 4.31 3g3oA1 VAL 454 HB 0.01 -0.11 0.02 -0.04 2.12 2.00 3g3oA1 VAL 454 HG13 0.03 -0.02 -0.35 -0.04 0.97 0.59 3g3oA1 VAL 454 HG23 0.02 0.01 -0.38 -0.04 0.95 0.56 3g3oA1 ALA 455 H -0.00 0.11 0.08 -0.55 8.40 8.05 3g3oA1 ALA 455 HA -0.01 0.08 0.42 -0.75 4.34 4.08 3g3oA1 ALA 455 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 3g3oA1 ASN 456 H -0.04 0.08 -0.10 -0.55 8.53 7.93 3g3oA1 ASN 456 HA -0.04 0.35 0.93 -0.75 4.76 5.25 3g3oA1 ASN 456 HB2 -0.06 0.07 -0.02 -0.04 2.88 2.84 3g3oA1 ASN 456 HB3 -0.09 -0.03 0.15 -0.04 2.79 2.77 3g3oA1 ASN 456 HD21 -0.11 0.08 -0.17 -0.04 7.03 6.79 3g3oA1 ASN 456 HD22 -0.11 0.02 -0.03 -0.04 7.74 7.59 3g3oA1 PRO 457 HA 0.01 0.08 0.31 -0.51 4.44 4.33 3g3oA1 PRO 457 HB2 0.02 0.08 0.04 -0.04 2.28 2.38 3g3oA1 PRO 457 HB3 0.03 0.14 0.04 -0.04 2.02 2.18 3g3oA1 PRO 457 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 3g3oA1 PRO 457 HG3 0.01 0.15 0.05 -0.04 2.03 2.20 3g3oA1 PRO 457 HD2 -0.03 0.03 0.14 -0.04 3.68 3.77 3g3oA1 PRO 457 HD3 -0.02 0.33 0.08 -0.04 3.65 4.00 3g3oA1 LEU 458 H -0.06 0.12 -0.37 -0.55 8.37 7.51 3g3oA1 LEU 458 HA -0.04 0.14 0.65 -0.75 4.35 4.34 3g3oA1 LEU 458 HB2 -0.09 0.00 0.01 -0.04 1.64 1.52 3g3oA1 LEU 458 HB3 -0.13 0.04 0.04 -0.04 1.64 1.54 3g3oA1 LEU 458 HG -0.11 0.01 -0.01 -0.04 1.64 1.49 3g3oA1 LEU 458 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.70 3g3oA1 LEU 458 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.74 3g3oA1 LYS 459 H -0.16 0.33 -0.42 -0.55 8.42 7.61 3g3oA1 LYS 459 HA -0.25 0.04 0.30 -0.75 4.32 3.66 3g3oA1 LYS 459 HB2 -0.34 0.15 0.13 -0.04 1.87 1.77 3g3oA1 LYS 459 HB3 -0.81 -0.03 0.00 -0.04 1.79 0.91 3g3oA1 LYS 459 HG2 -1.37 0.01 -0.20 -0.04 1.46 -0.15 3g3oA1 LYS 459 HG3 -0.43 -0.01 0.03 -0.04 1.46 1.01 3g3oA1 LYS 459 HD2 -0.29 0.00 0.02 -0.04 1.69 1.38 3g3oA1 LYS 459 HD3 -0.65 -0.01 -0.04 -0.04 1.68 0.94 3g3oA1 LYS 459 HE2 -0.21 0.01 -0.02 -0.04 2.99 2.73 3g3oA1 LYS 459 HE3 -0.15 -0.01 0.00 -0.04 2.99 2.79 3g3oA1 PHE 460 H -0.06 0.10 -0.43 -0.55 8.34 7.39 3g3oA1 PHE 460 HA 0.00 0.21 0.59 -0.75 4.62 4.67 3g3oA1 PHE 460 HB2 -0.01 -0.02 -0.01 -0.04 3.15 3.08 3g3oA1 PHE 460 HB3 -0.00 -0.01 0.10 -0.04 3.06 3.11 3g3oA1 PHE 460 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.22 3g3oA1 PHE 460 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 3g3oA1 PHE 460 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 3g3oA1 LEU 461 H 0.02 0.41 -0.33 -0.55 8.37 7.93 3g3oA1 LEU 461 HA 0.10 -0.03 0.49 -0.75 4.35 4.16 3g3oA1 LEU 461 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 3g3oA1 LEU 461 HB3 -0.04 0.05 0.06 -0.04 1.64 1.67 3g3oA1 LEU 461 HG 0.16 0.06 -0.13 -0.04 1.64 1.69 3g3oA1 LEU 461 HD13 0.08 -0.02 0.02 -0.04 0.93 0.97 3g3oA1 LEU 461 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.59 3g3oA1 ARG 462 H 0.11 0.09 0.21 -0.55 8.46 8.31 3g3oA1 ARG 462 HA 0.11 0.25 0.95 -0.75 4.34 4.89 3g3oA1 ARG 462 HB2 0.06 -0.02 0.10 -0.04 1.90 2.00 3g3oA1 ARG 462 HB3 0.05 -0.10 0.12 -0.04 1.80 1.83 3g3oA1 ARG 462 HG2 0.06 -0.00 0.02 -0.04 1.67 1.71 3g3oA1 ARG 462 HG3 0.09 0.17 -0.11 -0.04 1.67 1.78 3g3oA1 ARG 462 HD2 0.05 0.03 0.05 -0.04 3.22 3.31 3g3oA1 ARG 462 HD3 0.04 -0.05 0.03 -0.04 3.22 3.21 3g3oA1 GLY 463 H 0.05 0.16 0.18 -0.55 8.43 8.28 3g3oA1 GLY 463 HA2 -0.12 0.12 0.28 -0.51 4.01 3.78 3g3oA1 GLY 463 HA3 -0.06 0.04 0.38 -0.51 4.01 3.86 3g3oA1 GLY 464 H -0.03 0.01 -0.15 -0.55 8.43 7.72 3g3oA1 GLY 464 HA2 -0.11 0.18 0.50 -0.51 4.01 4.07 3g3oA1 GLY 464 HA3 -0.05 -0.02 0.33 -0.51 4.01 3.76 3g3oA1 GLU 465 H 0.02 0.52 -0.53 -0.55 8.60 8.06 3g3oA1 GLU 465 HA -0.01 0.11 0.86 -0.75 4.29 4.50 3g3oA1 GLU 465 HB2 0.14 0.17 0.15 -0.04 2.09 2.51 3g3oA1 GLU 465 HB3 0.11 -0.04 0.19 -0.04 1.99 2.21 3g3oA1 GLU 465 HG2 0.05 -0.00 0.06 -0.04 2.34 2.40 3g3oA1 GLU 465 HG3 0.04 -0.07 -0.08 -0.04 2.34 2.20 3g3oA1 TYR 466 H -0.15 0.46 0.02 -0.55 8.29 8.07 3g3oA1 TYR 466 HA 0.05 0.21 0.81 -0.75 4.56 4.87 3g3oA1 TYR 466 HB2 0.05 0.09 0.19 -0.04 3.06 3.35 3g3oA1 TYR 466 HB3 0.04 -0.08 -0.04 -0.04 2.98 2.86 3g3oA1 TYR 466 HD2 0.01 -0.00 -0.22 -0.04 7.15 6.90 3g3oA1 TYR 466 HE2 -0.00 -0.04 -0.20 -0.04 6.85 6.56 3g3oA1 ALA 467 H 0.25 0.54 0.34 -0.55 8.40 8.98 3g3oA1 ALA 467 HA -0.05 0.10 0.63 -0.75 4.34 4.27 3g3oA1 ALA 467 HB3 0.13 0.03 -0.04 -0.04 1.41 1.49 3g3oA1 LYS 468 H 0.05 0.15 0.16 -0.55 8.42 8.22 3g3oA1 LYS 468 HA -0.01 0.17 0.97 -0.75 4.32 4.69 3g3oA1 LYS 468 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 3g3oA1 LYS 468 HB3 -0.03 0.10 -0.00 -0.04 1.79 1.82 3g3oA1 LYS 468 HG2 0.06 0.06 -0.02 -0.04 1.46 1.52 3g3oA1 LYS 468 HG3 0.21 -0.06 -0.06 -0.04 1.46 1.52 3g3oA1 LYS 468 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 3g3oA1 LYS 468 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 3g3oA1 LYS 468 HE2 0.15 -0.00 -0.01 -0.04 2.99 3.09 3g3oA1 LYS 468 HE3 0.03 0.00 0.01 -0.04 2.99 2.98 3g3oA1 PHE 469 H -0.08 0.68 0.30 -0.55 8.34 8.68 3g3oA1 PHE 469 HA -0.11 0.16 0.86 -0.75 4.62 4.77 3g3oA1 PHE 469 HB2 -0.31 -0.03 -0.01 -0.04 3.15 2.76 3g3oA1 PHE 469 HB3 -0.24 0.01 0.12 -0.04 3.06 2.91 3g3oA1 PHE 469 HD2 -0.02 0.14 -0.01 -0.04 7.28 7.36 3g3oA1 PHE 469 HE2 -0.35 0.02 -0.09 -0.04 7.38 6.92 3g3oA1 PHE 469 HZ -1.79 0.02 -0.05 -0.04 7.32 5.45 3g3oA1 PRO 470 HA -0.40 0.11 0.29 -0.51 4.44 3.92 3g3oA1 PRO 470 HB2 -0.98 -0.04 0.02 -0.04 2.28 1.24 3g3oA1 PRO 470 HB3 -0.54 0.03 0.08 -0.04 2.02 1.54 3g3oA1 PRO 470 HG2 -2.15 -0.00 0.07 -0.04 2.03 -0.09 3g3oA1 PRO 470 HG3 -0.96 0.08 0.09 -0.04 2.03 1.19 3g3oA1 PRO 470 HD2 -1.48 0.07 0.24 -0.04 3.68 2.47 3g3oA1 PRO 470 HD3 -0.54 0.21 0.19 -0.04 3.65 3.47 3g3oA1 TYR 471 H -1.12 0.13 -0.12 -0.55 8.29 6.63 3g3oA1 TYR 471 HA -0.24 0.12 0.99 -0.75 4.56 4.68 3g3oA1 TYR 471 HB2 -0.43 0.02 -0.04 -0.04 3.06 2.56 3g3oA1 TYR 471 HB3 -0.09 0.02 0.04 -0.04 2.98 2.91 3g3oA1 TYR 471 HD2 -0.88 0.03 -0.09 -0.04 7.15 6.17 3g3oA1 TYR 471 HE2 -0.26 0.01 -0.03 -0.04 6.85 6.53 3g3oA1 SER 472 H 0.11 0.44 0.32 -0.55 8.46 8.79 3g3oA1 SER 472 HA 0.12 0.22 0.99 -0.75 4.49 5.07 3g3oA1 SER 472 HB2 0.11 -0.02 0.10 -0.04 3.95 4.10 3g3oA1 SER 472 HB3 0.11 0.05 -0.00 -0.04 3.93 4.05 3g3oA1 VAL 473 H 0.12 0.59 0.31 -0.55 8.24 8.70 3g3oA1 VAL 473 HA 0.25 0.43 0.98 -0.75 4.13 5.04 3g3oA1 VAL 473 HB 0.08 -0.06 0.13 -0.04 2.12 2.22 3g3oA1 VAL 473 HG13 0.21 0.02 -0.02 -0.04 0.97 1.14 3g3oA1 VAL 473 HG23 0.11 0.00 -0.15 -0.04 0.95 0.87 3g3oA1 GLU 475 HA 0.25 0.08 0.48 -0.75 4.29 4.35 3g3oA1 GLU 475 HB2 0.13 -0.05 -0.05 -0.04 2.09 2.08 3g3oA1 GLU 475 HB3 0.13 -0.10 0.12 -0.04 1.99 2.09 3g3oA1 GLU 475 HG2 0.14 -0.07 -0.43 -0.04 2.34 1.94 3g3oA1 GLU 475 HG3 0.15 0.08 -0.18 -0.04 2.34 2.35 3g3oA1 ILE 476 H 0.34 0.73 0.36 -0.55 8.25 9.12 3g3oA1 ILE 476 HA 0.15 0.21 1.16 -0.75 4.18 4.94 3g3oA1 ILE 476 HB 0.32 0.02 0.21 -0.04 1.89 2.41 3g3oA1 ILE 476 HG12 -0.03 -0.03 -0.03 -0.04 1.49 1.36 3g3oA1 ILE 476 HG13 -0.01 0.03 -0.17 -0.04 1.21 1.03 3g3oA1 ILE 476 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.77 3g3oA1 ILE 476 HD13 -0.41 -0.01 -0.07 -0.04 0.88 0.34 3g3oA1 LYS 477 H 0.16 0.51 0.28 -0.55 8.42 8.82 3g3oA1 LYS 477 HA 0.19 0.35 1.07 -0.75 4.32 5.16 3g3oA1 LYS 477 HB2 0.16 -0.13 0.15 -0.04 1.87 2.00 3g3oA1 LYS 477 HB3 0.19 0.06 -0.06 -0.04 1.79 1.95 3g3oA1 LYS 477 HG2 0.12 0.03 -0.12 -0.04 1.46 1.45 3g3oA1 LYS 477 HG3 0.12 0.00 -0.16 -0.04 1.46 1.39 3g3oA1 LYS 477 HD2 0.06 -0.04 -0.10 -0.04 1.69 1.57 3g3oA1 LYS 477 HD3 0.05 0.02 -0.10 -0.04 1.68 1.61 3g3oA1 LYS 477 HE2 0.05 0.02 -0.11 -0.04 2.99 2.90 3g3oA1 LYS 477 HE3 0.06 0.01 -0.13 -0.04 2.99 2.89 3g3oA1 VAL 478 H 0.22 0.87 0.34 -0.55 8.24 9.11 3g3oA1 VAL 478 HA 0.11 0.24 1.18 -0.75 4.13 4.90 3g3oA1 VAL 478 HB 0.23 0.05 0.12 -0.04 2.12 2.49 3g3oA1 VAL 478 HG13 -0.02 -0.04 0.12 -0.04 0.97 0.99 3g3oA1 VAL 478 HG23 0.12 0.01 -0.11 -0.04 0.95 0.93 3g3oA1 LYS 479 H -0.02 0.57 0.33 -0.55 8.42 8.75 3g3oA1 LYS 479 HA -0.49 0.11 0.65 -0.75 4.32 3.83 3g3oA1 LYS 479 HB2 -0.21 0.13 0.01 -0.04 1.87 1.75 3g3oA1 LYS 479 HB3 -0.13 -0.06 0.14 -0.04 1.79 1.70 3g3oA1 LYS 479 HG2 -0.24 -0.08 -0.01 -0.04 1.46 1.09 3g3oA1 LYS 479 HG3 -0.35 0.04 0.07 -0.04 1.46 1.18 3g3oA1 LYS 479 HD2 -1.92 0.01 0.01 -0.04 1.69 -0.26 3g3oA1 LYS 479 HD3 -1.51 0.04 -0.11 -0.04 1.68 0.05 3g3oA1 LYS 479 HE2 -0.35 0.03 -0.03 -0.04 2.99 2.60 3g3oA1 LYS 479 HE3 -0.46 0.00 -0.08 -0.04 2.99 2.41 3g3oA1 SER 490 HA -0.33 -0.04 0.01 -0.75 4.49 3.38 3g3oA1 ILE 492 HA 0.03 -0.02 0.09 -0.75 4.18 3.52 3g3oA1 HIS 501 HA 0.25 0.07 0.23 -0.75 4.63 4.42 3g3oA1 HIS 501 HB2 0.10 0.04 0.06 -0.04 3.26 3.42 3g3oA1 HIS 501 HB3 0.09 0.01 0.08 -0.04 3.20 3.34 3g3oA1 HIS 501 HD2 0.03 0.01 -0.09 -0.04 6.97 6.89 3g3oA1 HIS 501 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.73 3g3oA1 GLY 502 H -0.42 0.07 0.19 -0.55 8.43 7.73 3g3oA1 GLY 502 HA2 -0.47 0.21 0.80 -0.51 4.01 4.04 3g3oA1 GLY 502 HA3 -0.58 0.07 0.39 -0.51 4.01 3.37 3g3oA1 GLN 503 H -0.10 0.20 0.18 -0.55 8.47 8.20 3g3oA1 GLN 503 HA -0.21 0.17 0.55 -0.75 4.36 4.11 3g3oA1 GLN 503 HB2 -0.05 0.05 0.09 -0.04 2.15 2.21 3g3oA1 GLN 503 HB3 -0.03 -0.01 0.05 -0.04 2.02 2.00 3g3oA1 GLN 503 HG2 0.07 0.03 0.01 -0.04 2.40 2.48 3g3oA1 GLN 503 HG3 0.07 0.02 -0.15 -0.04 2.39 2.28 3g3oA1 GLN 503 HE21 0.04 0.02 -0.06 -0.04 6.97 6.93 3g3oA1 GLN 503 HE22 0.08 0.02 -0.12 -0.04 7.69 7.63 3g3oA1 TRP 504 H -0.02 0.15 -0.06 -0.55 7.97 7.50 3g3oA1 TRP 504 HA -0.15 0.11 0.61 -0.75 4.62 4.44 3g3oA1 TRP 504 HB2 -0.56 0.07 -0.03 -0.04 3.23 2.67 3g3oA1 TRP 504 HB3 -0.55 0.04 0.04 -0.04 3.23 2.72 3g3oA1 TRP 504 HD1 -0.27 0.05 -0.10 -0.04 7.22 6.86 3g3oA1 TRP 504 HE1 -0.12 0.15 -0.12 -0.04 10.20 10.07 3g3oA1 TRP 504 HE3 -0.26 -0.02 -0.34 -0.04 7.59 6.93 3g3oA1 TRP 504 HZ2 -0.06 -0.00 -0.13 -0.04 7.44 7.21 3g3oA1 TRP 504 HZ3 -0.19 0.00 -0.16 -0.04 7.13 6.75 3g3oA1 TRP 504 HH2 -0.12 -0.02 -0.13 -0.04 7.19 6.88 3g3oA1 LEU 505 H -1.33 0.08 -0.46 -0.55 8.37 6.11 3g3oA1 LEU 505 HA -0.89 0.07 0.33 -0.75 4.35 3.10 3g3oA1 LEU 505 HB2 -0.91 0.15 0.00 -0.04 1.64 0.84 3g3oA1 LEU 505 HB3 -0.55 0.07 -0.11 -0.04 1.64 1.02 3g3oA1 LEU 505 HG -0.56 0.05 -0.04 -0.04 1.64 1.05 3g3oA1 LEU 505 HD13 -1.60 -0.02 -0.08 -0.04 0.93 -0.81 3g3oA1 LEU 505 HD23 -0.56 -0.01 0.02 -0.04 0.89 0.30 3g3oA1 ASN 506 H -0.31 0.14 -0.21 -0.55 8.53 7.61 3g3oA1 ASN 506 HA -0.18 0.09 0.31 -0.75 4.76 4.22 3g3oA1 ASN 506 HB2 -0.12 0.06 0.11 -0.04 2.88 2.88 3g3oA1 ASN 506 HB3 -0.09 0.02 -0.10 -0.04 2.79 2.58 3g3oA1 ASN 506 HD21 -0.11 0.01 -0.00 -0.04 7.03 6.89 3g3oA1 ASN 506 HD22 -0.10 -0.04 0.01 -0.04 7.74 7.58 3g3oA1 ASP 507 H -0.10 0.35 -0.26 -0.55 8.40 7.85 3g3oA1 ASP 507 HA -0.03 0.04 0.31 -0.75 4.63 4.20 3g3oA1 ASP 507 HB2 0.03 0.07 0.09 -0.04 2.71 2.86 3g3oA1 ASP 507 HB3 0.02 -0.04 0.01 -0.04 2.70 2.66 3g3oA1 LEU 508 H -0.09 0.51 -0.33 -0.55 8.37 7.92 3g3oA1 LEU 508 HA -0.04 -0.02 0.38 -0.75 4.35 3.91 3g3oA1 LEU 508 HB2 0.03 -0.01 -0.00 -0.04 1.64 1.62 3g3oA1 LEU 508 HB3 -0.20 0.12 0.13 -0.04 1.64 1.65 3g3oA1 LEU 508 HG -0.20 0.01 -0.36 -0.04 1.64 1.06 3g3oA1 LEU 508 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 3g3oA1 LEU 508 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.62 3g3oA1 THR 509 H -0.19 0.68 -0.00 -0.55 8.28 8.21 3g3oA1 THR 509 HA -0.14 0.02 0.26 -0.75 4.39 3.78 3g3oA1 THR 509 HB 0.10 -0.04 0.05 -0.04 4.32 4.39 3g3oA1 THR 509 HG23 -0.41 0.05 -0.02 -0.04 1.22 0.80 3g3oA1 ASN 510 H -0.07 0.59 -0.32 -0.55 8.53 8.19 3g3oA1 ASN 510 HA -0.02 0.14 0.85 -0.75 4.76 4.98 3g3oA1 ASN 510 HB2 -0.04 0.09 0.07 -0.04 2.88 2.96 3g3oA1 ASN 510 HB3 -0.02 -0.10 0.19 -0.04 2.79 2.82 3g3oA1 ASN 510 HD21 -0.06 -0.05 -0.02 -0.04 7.03 6.85 3g3oA1 ASN 510 HD22 -0.05 -0.05 -0.06 -0.04 7.74 7.54 3g3oA1 SER 511 H -0.03 0.22 -0.46 -0.55 8.46 7.64 3g3oA1 SER 511 HA 0.06 0.14 0.93 -0.75 4.49 4.87 3g3oA1 SER 511 HB2 -0.01 0.38 0.19 -0.04 3.95 4.47 3g3oA1 SER 511 HB3 -0.08 0.06 0.22 -0.04 3.93 4.09 3g3oA1 HIS 512 H 0.35 0.11 0.17 -0.55 8.41 8.49 3g3oA1 HIS 512 HA -0.01 0.18 0.55 -0.75 4.63 4.59 3g3oA1 HIS 512 HB2 -0.01 0.16 0.21 -0.04 3.26 3.57 3g3oA1 HIS 512 HB3 -0.01 -0.03 0.14 -0.04 3.20 3.26 3g3oA1 HIS 512 HD2 -0.02 -0.00 -0.06 -0.04 6.97 6.84 3g3oA1 HIS 512 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 3g3oA1 LEU 513 H -0.23 0.03 -0.59 -0.55 8.37 7.03 3g3oA1 LEU 513 HA -0.32 0.05 0.33 -0.75 4.35 3.67 3g3oA1 LEU 513 HB2 -0.19 0.11 0.00 -0.04 1.64 1.53 3g3oA1 LEU 513 HB3 -0.16 -0.02 -0.01 -0.04 1.64 1.41 3g3oA1 LEU 513 HG -0.71 -0.08 -0.02 -0.04 1.64 0.78 3g3oA1 LEU 513 HD13 -0.08 0.01 -0.08 -0.04 0.93 0.73 3g3oA1 LEU 513 HD23 -0.28 0.01 -0.03 -0.04 0.89 0.54 3g3oA1 VAL 514 H -0.06 0.36 -0.12 -0.55 8.24 7.87 3g3oA1 VAL 514 HA 0.02 0.15 0.75 -0.75 4.13 4.29 3g3oA1 VAL 514 HB 0.04 -0.03 -0.08 -0.04 2.12 2.00 3g3oA1 VAL 514 HG13 -0.14 -0.03 -0.31 -0.04 0.97 0.44 3g3oA1 VAL 514 HG23 -0.13 0.02 -0.15 -0.04 0.95 0.64 3g3oA1 LYS 515 H 0.11 0.53 0.23 -0.55 8.42 8.73 3g3oA1 LYS 515 HA -0.00 0.21 0.94 -0.75 4.32 4.72 3g3oA1 LYS 515 HB2 -0.02 0.08 -0.05 -0.04 1.87 1.85 3g3oA1 LYS 515 HB3 -0.05 -0.14 0.17 -0.04 1.79 1.73 3g3oA1 LYS 515 HG2 -0.08 -0.11 -0.05 -0.04 1.46 1.17 3g3oA1 LYS 515 HG3 -0.20 0.17 -0.12 -0.04 1.46 1.27 3g3oA1 LYS 515 HD2 -0.04 0.08 0.14 -0.04 1.69 1.83 3g3oA1 LYS 515 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 3g3oA1 LYS 515 HE2 -0.08 0.06 0.02 -0.04 2.99 2.96 3g3oA1 LYS 515 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3g3oA1 GLU 516 H -0.05 0.19 0.12 -0.55 8.60 8.32 3g3oA1 GLU 516 HA -0.78 0.10 0.59 -0.75 4.29 3.44 3g3oA1 GLU 516 HB2 -0.27 0.02 0.08 -0.04 2.09 1.87 3g3oA1 GLU 516 HB3 -0.22 -0.00 0.12 -0.04 1.99 1.85 3g3oA1 GLU 516 HG2 -0.36 -0.03 -0.17 -0.04 2.34 1.74 3g3oA1 GLU 516 HG3 -1.02 0.07 0.04 -0.04 2.34 1.39 3g3oA1 ILE 517 H -0.56 0.65 0.25 -0.55 8.25 8.04 3g3oA1 ILE 517 HA -0.42 0.25 0.92 -0.75 4.18 4.18 3g3oA1 ILE 517 HB -0.73 -0.13 0.09 -0.04 1.89 1.07 3g3oA1 ILE 517 HG12 -0.96 0.09 -0.37 -0.04 1.49 0.22 3g3oA1 ILE 517 HG13 -2.77 -0.12 -0.12 -0.04 1.21 -1.84 3g3oA1 ILE 517 HG23 -0.63 0.03 -0.08 -0.04 0.93 0.20 3g3oA1 ILE 517 HD13 -1.31 0.03 -0.10 -0.04 0.88 -0.54 3g3oA1 PRO 518 HA -0.07 -0.01 0.54 -0.51 4.44 4.39 3g3oA1 PRO 518 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 3g3oA1 PRO 518 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 3g3oA1 PRO 518 HG2 -0.05 0.04 0.07 -0.04 2.03 2.04 3g3oA1 PRO 518 HG3 -0.08 0.05 0.04 -0.04 2.03 2.01 3g3oA1 PRO 518 HD2 -0.12 0.15 0.20 -0.04 3.68 3.87 3g3oA1 PRO 518 HD3 -0.20 0.23 -0.10 -0.04 3.65 3.54 3g3oA1 LYS 519 H -0.01 0.13 0.23 -0.55 8.42 8.22 3g3oA1 LYS 519 HA 0.07 0.02 0.33 -0.75 4.32 3.99 3g3oA1 LYS 519 HB2 0.18 0.15 -0.28 -0.04 1.87 1.89 3g3oA1 LYS 519 HB3 0.22 -0.01 0.15 -0.04 1.79 2.11 3g3oA1 LYS 519 HG2 0.05 0.00 0.05 -0.04 1.46 1.53 3g3oA1 LYS 519 HG3 0.05 -0.04 -0.08 -0.04 1.46 1.34 3g3oA1 LYS 519 HD2 0.07 0.01 -0.03 -0.04 1.69 1.70 3g3oA1 LYS 519 HD3 0.09 0.04 0.00 -0.04 1.68 1.77 3g3oA1 LYS 519 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3g3oA1 LYS 519 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 3g3oA1 PHE 520 H -0.03 0.35 -0.42 -0.55 8.34 7.69 3g3oA1 PHE 520 HA -1.22 0.00 0.35 -0.75 4.62 3.00 3g3oA1 PHE 520 HB2 -0.57 0.14 0.00 -0.04 3.15 2.68 3g3oA1 PHE 520 HB3 -0.27 -0.06 -0.01 -0.04 3.06 2.68 3g3oA1 PHE 520 HD2 -1.18 0.02 -0.15 -0.04 7.28 5.94 3g3oA1 PHE 520 HE2 -0.22 -0.02 -0.12 -0.04 7.38 6.98 3g3oA1 PHE 520 HZ -0.58 -0.02 -0.12 -0.04 7.32 6.57 3g3oA1 SER 521 H -1.08 0.19 0.14 -0.55 8.46 7.17 3g3oA1 SER 521 HA -0.26 0.18 0.83 -0.75 4.49 4.49 3g3oA1 SER 521 HB2 0.07 0.24 -0.04 -0.04 3.95 4.18 3g3oA1 SER 521 HB3 0.19 0.07 0.12 -0.04 3.93 4.26 3g3oA1 ILE 522 H -0.26 0.26 0.05 -0.55 8.25 7.75 3g3oA1 ILE 522 HA -0.34 0.11 0.40 -0.75 4.18 3.59 3g3oA1 ILE 522 HB -0.01 0.08 0.02 -0.04 1.89 1.94 3g3oA1 ILE 522 HG12 0.13 0.05 -0.08 -0.04 1.49 1.55 3g3oA1 ILE 522 HG13 0.31 -0.05 -0.07 -0.04 1.21 1.36 3g3oA1 ILE 522 HG23 0.06 0.02 -0.07 -0.04 0.93 0.89 3g3oA1 ILE 522 HD13 0.07 0.01 -0.05 -0.04 0.88 0.87 3g3oA1 PHE 523 H -0.00 0.13 -0.11 -0.55 8.34 7.80 3g3oA1 PHE 523 HA -0.30 0.09 0.43 -0.75 4.62 4.08 3g3oA1 PHE 523 HB2 -0.52 0.03 0.05 -0.04 3.15 2.67 3g3oA1 PHE 523 HB3 -0.09 0.00 0.04 -0.04 3.06 2.98 3g3oA1 PHE 523 HD2 -0.11 0.02 -0.05 -0.04 7.28 7.10 3g3oA1 PHE 523 HE2 0.35 0.03 -0.26 -0.04 7.38 7.45 3g3oA1 PHE 523 HZ 0.36 -0.12 -0.03 -0.04 7.32 7.49 3g3oA1 VAL 524 H 0.06 0.11 -0.26 -0.55 8.24 7.60 3g3oA1 VAL 524 HA -0.08 0.03 0.43 -0.75 4.13 3.75 3g3oA1 VAL 524 HB 0.27 0.09 0.09 -0.04 2.12 2.53 3g3oA1 VAL 524 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 3g3oA1 VAL 524 HG23 0.06 0.03 -0.06 -0.04 0.95 0.94 3g3oA1 GLN 525 H -0.00 0.54 -0.14 -0.55 8.47 8.32 3g3oA1 GLN 525 HA 0.21 0.04 0.40 -0.75 4.36 4.25 3g3oA1 GLN 525 HB2 0.30 0.03 0.06 -0.04 2.15 2.50 3g3oA1 GLN 525 HB3 -0.07 0.03 0.10 -0.04 2.02 2.04 3g3oA1 GLN 525 HG2 0.16 0.00 -0.08 -0.04 2.40 2.44 3g3oA1 GLN 525 HG3 0.05 -0.01 -0.34 -0.04 2.39 2.04 3g3oA1 GLN 525 HE21 0.35 0.03 -0.01 -0.04 6.97 7.31 3g3oA1 GLN 525 HE22 0.33 -0.01 -0.03 -0.04 7.69 7.95 3g3oA1 GLY 526 H -0.42 0.60 -0.19 -0.55 8.43 7.87 3g3oA1 GLY 526 HA2 -2.27 0.02 0.35 -0.51 4.01 1.60 3g3oA1 GLY 526 HA3 -1.10 0.06 0.24 -0.51 4.01 2.71 3g3oA1 VAL 527 H -0.64 0.54 -0.13 -0.55 8.24 7.46 3g3oA1 VAL 527 HA -0.53 -0.02 0.35 -0.75 4.13 3.19 3g3oA1 VAL 527 HB -0.61 0.14 0.15 -0.04 2.12 1.76 3g3oA1 VAL 527 HG13 -1.32 -0.02 -0.13 -0.04 0.97 -0.54 3g3oA1 VAL 527 HG23 -0.32 0.02 0.01 -0.04 0.95 0.62 3g3oA1 ALA 528 H -0.28 0.60 -0.17 -0.55 8.40 8.00 3g3oA1 ALA 528 HA -0.26 -0.04 0.29 -0.75 4.34 3.58 3g3oA1 ALA 528 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 3g3oA1 SER 529 H -0.28 0.66 -0.11 -0.55 8.46 8.19 3g3oA1 SER 529 HA -0.06 0.01 0.39 -0.75 4.49 4.08 3g3oA1 SER 529 HB2 -0.39 0.06 0.09 -0.04 3.95 3.68 3g3oA1 SER 529 HB3 0.07 -0.05 -0.08 -0.04 3.93 3.83 3g3oA1 LEU 530 H -0.36 0.44 -0.27 -0.55 8.37 7.63 3g3oA1 LEU 530 HA -0.24 0.16 0.57 -0.75 4.35 4.08 3g3oA1 LEU 530 HB2 -0.56 0.04 0.07 -0.04 1.64 1.15 3g3oA1 LEU 530 HB3 -0.83 -0.06 -0.12 -0.04 1.64 0.59 3g3oA1 LEU 530 HG -0.24 0.06 -0.11 -0.04 1.64 1.30 3g3oA1 LEU 530 HD13 -0.09 -0.05 -0.28 -0.04 0.93 0.46 3g3oA1 LEU 530 HD23 -0.03 0.04 -0.35 -0.04 0.89 0.50 3g3oA1 TYR 531 H -0.20 0.61 0.06 -0.55 8.29 8.21 3g3oA1 TYR 531 HA -0.09 0.18 0.70 -0.75 4.56 4.61 3g3oA1 TYR 531 HB2 -0.50 0.13 0.00 -0.04 3.06 2.65 3g3oA1 TYR 531 HB3 -0.20 -0.10 0.03 -0.04 2.98 2.67 3g3oA1 TYR 531 HD2 -0.07 0.07 0.03 -0.04 7.15 7.13 3g3oA1 TYR 531 HE2 0.19 -0.05 -0.06 -0.04 6.85 6.89 3g3oA1 GLY 532 H -0.15 0.53 -0.04 -0.55 8.43 8.23 3g3oA1 GLY 532 HA2 -0.11 -0.04 0.47 -0.51 4.01 3.82 3g3oA1 GLY 532 HA3 -0.09 0.19 0.35 -0.51 4.01 3.94 3g3oA1 ASP 533 H -0.07 0.25 -0.28 -0.55 8.40 7.75 3g3oA1 ASP 533 HA -0.03 0.14 0.75 -0.75 4.63 4.73 3g3oA1 ASP 533 HB2 -0.03 -0.03 0.19 -0.04 2.71 2.79 3g3oA1 ASP 533 HB3 -0.04 0.00 0.07 -0.04 2.70 2.69 3g3oA1 ASP 534 H -0.02 0.39 -0.59 -0.55 8.40 7.63 3g3oA1 ASP 534 HA 0.01 0.19 0.86 -0.75 4.63 4.94 3g3oA1 ASP 534 HB2 0.11 0.06 0.08 -0.04 2.71 2.92 3g3oA1 ASP 534 HB3 0.10 -0.07 0.14 -0.04 2.70 2.83 3g3oA1 GLU 535 H -0.02 0.22 -0.08 -0.55 8.60 8.18 3g3oA1 GLU 535 HA -0.02 0.07 0.33 -0.75 4.29 3.92 3g3oA1 GLU 535 HB2 0.01 0.20 -0.07 -0.04 2.09 2.18 3g3oA1 GLU 535 HB3 -0.00 -0.03 0.20 -0.04 1.99 2.12 3g3oA1 GLU 535 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 3g3oA1 GLU 535 HG3 -0.00 -0.01 -0.27 -0.04 2.34 2.02 3g3oA1 LYS 536 H -0.03 0.15 -0.11 -0.55 8.42 7.88 3g3oA1 LYS 536 HA -0.01 0.22 0.94 -0.75 4.32 4.71 3g3oA1 LYS 536 HB2 -0.16 -0.01 -0.10 -0.04 1.87 1.57 3g3oA1 LYS 536 HB3 0.07 -0.02 0.05 -0.04 1.79 1.85 3g3oA1 LYS 536 HG2 0.08 0.11 -0.34 -0.04 1.46 1.26 3g3oA1 LYS 536 HG3 0.23 -0.06 -0.04 -0.04 1.46 1.55 3g3oA1 LYS 536 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.60 3g3oA1 LYS 536 HD3 -0.00 0.10 -0.06 -0.04 1.68 1.68 3g3oA1 LYS 536 HE2 0.23 0.06 -0.01 -0.04 2.99 3.23 3g3oA1 LYS 536 HE3 0.25 -0.10 0.00 -0.04 2.99 3.10 3g3oA1 LEU 537 H -0.08 0.09 0.03 -0.55 8.37 7.87 3g3oA1 LEU 537 HA -0.07 0.15 0.77 -0.75 4.35 4.44 3g3oA1 LEU 537 HB2 -0.12 0.02 -0.01 -0.04 1.64 1.50 3g3oA1 LEU 537 HB3 -0.08 0.16 0.02 -0.04 1.64 1.69 3g3oA1 LEU 537 HG -0.33 -0.06 -0.29 -0.04 1.64 0.92 3g3oA1 LEU 537 HD13 -0.45 0.03 -0.19 -0.04 0.93 0.27 3g3oA1 LEU 537 HD23 -1.03 0.04 -0.27 -0.04 0.89 -0.40 3g3oA1 ASP 538 H 0.04 0.13 0.16 -0.55 8.40 8.19 3g3oA1 ASP 538 HA 0.00 0.17 0.78 -0.75 4.63 4.83 3g3oA1 ASP 538 HB2 0.04 -0.02 0.09 -0.04 2.71 2.78 3g3oA1 ASP 538 HB3 0.01 0.00 0.01 -0.04 2.70 2.68 3g3oA1 ILE 539 H 0.07 0.08 0.08 -0.55 8.25 7.93 3g3oA1 ILE 539 HA -0.02 0.20 0.85 -0.75 4.18 4.46 3g3oA1 ILE 539 HB -0.06 0.09 -0.03 -0.04 1.89 1.84 3g3oA1 ILE 539 HG12 0.03 -0.11 0.01 -0.04 1.49 1.39 3g3oA1 ILE 539 HG13 0.04 -0.01 -0.04 -0.04 1.21 1.16 3g3oA1 ILE 539 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 3g3oA1 ILE 539 HD13 -0.12 0.01 -0.05 -0.04 0.88 0.68 3g3oA1 LEU 540 H -0.05 0.27 0.13 -0.55 8.37 8.17 3g3oA1 LEU 540 HA 0.03 0.15 0.76 -0.75 4.35 4.53 3g3oA1 LEU 540 HB2 -0.04 -0.03 -0.04 -0.04 1.64 1.48 3g3oA1 LEU 540 HB3 -0.04 0.11 -0.03 -0.04 1.64 1.65 3g3oA1 LEU 540 HG -0.02 -0.07 -0.55 -0.04 1.64 0.95 3g3oA1 LEU 540 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 3g3oA1 LEU 540 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 3g3oA1 PRO 541 HA -0.40 0.14 0.58 -0.51 4.44 4.25 3g3oA1 PRO 541 HB2 -2.02 0.04 -0.15 -0.04 2.28 0.11 3g3oA1 PRO 541 HB3 -0.74 0.04 -0.02 -0.04 2.02 1.26 3g3oA1 PRO 541 HG2 -0.32 0.01 0.01 -0.04 2.03 1.69 3g3oA1 PRO 541 HG3 -0.10 0.02 -0.09 -0.04 2.03 1.82 3g3oA1 PRO 541 HD2 -0.07 0.08 0.16 -0.04 3.68 3.82 3g3oA1 PRO 541 HD3 -0.02 0.12 0.14 -0.04 3.65 3.85 3g3oA1 PHE 542 H -0.22 0.29 0.04 -0.55 8.34 7.90 3g3oA1 PHE 542 HA -0.12 0.11 0.82 -0.75 4.62 4.68 3g3oA1 PHE 542 HB2 -0.09 0.04 -0.06 -0.04 3.15 2.99 3g3oA1 PHE 542 HB3 -0.09 0.04 0.18 -0.04 3.06 3.15 3g3oA1 PHE 542 HD2 0.00 0.05 0.00 -0.04 7.28 7.29 3g3oA1 PHE 542 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.35 3g3oA1 PHE 542 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 3g3oA1 TRP 543 H 0.02 0.15 -0.08 -0.55 7.97 7.51 3g3oA1 TRP 543 HA -0.04 0.19 0.61 -0.75 4.62 4.62 3g3oA1 TRP 543 HB2 0.27 0.04 -0.13 -0.04 3.23 3.37 3g3oA1 TRP 543 HB3 -0.03 0.07 -0.00 -0.04 3.23 3.23 3g3oA1 TRP 543 HD1 0.61 0.03 -0.08 -0.04 7.22 7.74 3g3oA1 TRP 543 HE1 0.42 -0.03 -0.06 -0.04 10.20 10.49 3g3oA1 TRP 543 HE3 0.10 0.15 -0.11 -0.04 7.59 7.68 3g3oA1 TRP 543 HZ2 -0.07 -0.05 -0.02 -0.04 7.44 7.26 3g3oA1 TRP 543 HZ3 0.06 0.24 -0.18 -0.04 7.13 7.21 3g3oA1 TRP 543 HH2 -0.06 0.03 0.05 -0.04 7.19 7.17 3g3oA1 LEU 544 H -0.26 -0.07 -0.22 -0.55 8.37 7.28 3g3oA1 LEU 544 HA -0.23 -0.00 0.24 -0.75 4.35 3.60 3g3oA1 LEU 547 HA 0.41 0.03 0.17 -0.75 4.35 4.20 3g3oA1 LEU 547 HB2 0.18 -0.01 0.03 -0.04 1.64 1.80 3g3oA1 LEU 547 HB3 0.03 0.01 0.15 -0.04 1.64 1.79 3g3oA1 LEU 547 HG 0.24 0.02 0.09 -0.04 1.64 1.95 3g3oA1 LEU 547 HD13 0.51 -0.01 -0.01 -0.04 0.93 1.37 3g3oA1 LEU 547 HD23 -0.42 0.00 0.04 -0.04 0.89 0.46 3g3oA1 GLU 548 H 0.19 0.06 0.20 -0.55 8.60 8.50 3g3oA1 GLU 548 HA 0.11 0.16 0.80 -0.75 4.29 4.59 3g3oA1 GLU 548 HB2 0.12 -0.02 -0.07 -0.04 2.09 2.08 3g3oA1 GLU 548 HB3 0.10 0.00 0.09 -0.04 1.99 2.14 3g3oA1 GLU 548 HG2 0.17 0.00 0.02 -0.04 2.34 2.49 3g3oA1 GLU 548 HG3 0.17 0.03 -0.01 -0.04 2.34 2.49 3g3oA1 THR 549 H 0.14 -0.03 0.04 -0.55 8.28 7.88 3g3oA1 THR 549 HA 0.08 0.05 0.51 -0.75 4.39 4.28 3g3oA1 THR 549 HB 0.14 0.03 -0.21 -0.04 4.32 4.23 3g3oA1 THR 549 HG23 0.05 0.04 -0.22 -0.04 1.22 1.06 3g3oA1 ASP 550 H 0.07 0.18 0.09 -0.55 8.40 8.18 3g3oA1 ASP 550 HA 0.12 0.15 0.69 -0.75 4.63 4.84 3g3oA1 ASP 550 HB2 0.06 0.10 0.10 -0.04 2.71 2.93 3g3oA1 ASP 550 HB3 0.04 0.01 0.20 -0.04 2.70 2.92 3g3oA1 ILE 551 H 0.09 0.21 -0.04 -0.55 8.25 7.96 3g3oA1 ILE 551 HA 0.03 0.14 0.13 -0.75 4.18 3.72 3g3oA1 ILE 551 HB -0.03 0.10 -0.01 -0.04 1.89 1.91 3g3oA1 ILE 551 HG12 -0.26 -0.04 -0.06 -0.04 1.49 1.09 3g3oA1 ILE 551 HG13 -0.04 0.01 -0.34 -0.04 1.21 0.80 3g3oA1 ILE 551 HG23 0.10 0.03 -0.15 -0.04 0.93 0.86 3g3oA1 ILE 551 HD13 -0.50 0.02 -0.27 -0.04 0.88 0.09 3g3oA1 ARG 552 H 0.01 -0.09 -0.46 -0.55 8.46 7.37 3g3oA1 ARG 552 HA 0.00 0.30 0.61 -0.75 4.34 4.50 3g3oA1 ARG 552 HB2 -0.07 -0.07 -0.01 -0.04 1.90 1.71 3g3oA1 ARG 552 HB3 -0.04 0.05 -0.04 -0.04 1.80 1.74 3g3oA1 ARG 552 HG2 -0.19 0.05 -0.04 -0.04 1.67 1.45 3g3oA1 ARG 552 HG3 -0.19 -0.11 -0.05 -0.04 1.67 1.28 3g3oA1 ARG 552 HD2 -0.29 0.05 -0.04 -0.04 3.22 2.91 3g3oA1 ARG 552 HD3 -1.27 -0.09 -0.02 -0.04 3.22 1.80 3g3oA1 GLN 553 H 0.01 0.03 -0.24 -0.55 8.47 7.72 3g3oA1 GLN 553 HA 0.01 0.13 0.35 -0.75 4.36 4.11 3g3oA1 GLN 553 HB2 0.02 0.05 0.09 -0.04 2.15 2.26 3g3oA1 GLN 553 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 3g3oA1 GLN 553 HG2 -0.00 0.03 -0.03 -0.04 2.40 2.36 3g3oA1 GLN 553 HG3 -0.00 -0.08 -0.03 -0.04 2.39 2.23 3g3oA1 GLN 553 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 3g3oA1 GLN 553 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63