============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 20 1.000 11.831 7.308 45.478 -99.200 -91.000 TRP 32 1.040 4.171 5.388 50.165 -99.200 -91.000 TRP6 32 1.020 5.876 6.487 51.374 -99.200 -91.000 HIS 43 0.900 4.976 -3.732 33.205 -99.200 -91.000 PHE 45 1.000 9.613 1.353 40.792 -99.200 -91.000 HIS 46 0.900 15.872 -1.115 35.706 -99.200 -91.000 HIS 48 0.900 17.491 3.837 33.436 -99.200 -91.000 PHE 50 1.000 23.790 11.356 33.190 -99.200 -91.000 HIS 63 0.900 19.493 -0.650 34.436 -99.200 -91.000 PHE 64 1.000 23.034 6.480 41.133 -99.200 -91.000 HIS 67 0.900 23.294 -2.101 36.904 -99.200 -91.000 HIS 97 0.900 25.326 3.403 47.168 -99.200 -91.000 HIS 106 0.900 13.309 -0.134 31.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozuB1 ALA 201 HA 0.01 -0.10 0.27 -0.75 4.34 3.76 1ozuB1 ALA 201 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1ozuB1 THR 202 H 0.03 0.31 0.17 -0.55 8.28 8.24 1ozuB1 THR 202 HA 0.04 0.36 0.88 -0.75 4.39 4.92 1ozuB1 THR 202 HB 0.05 -0.06 0.03 -0.04 4.32 4.30 1ozuB1 THR 202 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 1ozuB1 LYS 203 H 0.04 0.31 0.19 -0.55 8.42 8.40 1ozuB1 LYS 203 HA 0.10 0.35 1.00 -0.75 4.32 5.02 1ozuB1 LYS 203 HB2 0.08 -0.07 -0.13 -0.04 1.87 1.70 1ozuB1 LYS 203 HB3 0.05 -0.16 -0.08 -0.04 1.79 1.56 1ozuB1 LYS 203 HG2 0.04 0.05 0.04 -0.04 1.46 1.55 1ozuB1 LYS 203 HG3 0.15 0.13 0.20 -0.04 1.46 1.89 1ozuB1 LYS 203 HD2 0.19 -0.02 -0.04 -0.04 1.69 1.77 1ozuB1 LYS 203 HD3 0.09 -0.05 -0.09 -0.04 1.68 1.59 1ozuB1 LYS 203 HE2 0.06 0.01 -0.08 -0.04 2.99 2.95 1ozuB1 LYS 203 HE3 0.19 0.00 -0.05 -0.04 2.99 3.10 1ozuB1 ALA 204 H 0.10 0.67 0.38 -0.55 8.40 9.00 1ozuB1 ALA 204 HA 0.00 0.11 0.96 -0.75 4.34 4.66 1ozuB1 ALA 204 HB3 -0.08 0.01 -0.06 -0.04 1.41 1.23 1ozuB1 VAL 205 H 0.01 0.60 0.36 -0.55 8.24 8.66 1ozuB1 VAL 205 HA 0.04 0.29 0.90 -0.75 4.13 4.61 1ozuB1 VAL 205 HB -0.03 0.00 -0.19 -0.04 2.12 1.86 1ozuB1 VAL 205 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.76 1ozuB1 VAL 205 HG23 -0.06 -0.01 -0.05 -0.04 0.95 0.78 1ozuB1 CYS 206 H 0.01 0.50 0.29 -0.55 8.50 8.76 1ozuB1 CYS 206 HA 0.02 0.21 0.83 -0.75 4.58 4.89 1ozuB1 CYS 206 HB2 0.16 0.01 -0.29 -0.04 2.97 2.80 1ozuB1 CYS 206 HB3 0.14 -0.04 -0.02 -0.04 2.97 3.01 1ozuB1 VAL 207 H -0.00 0.22 0.14 -0.55 8.24 8.06 1ozuB1 VAL 207 HA -0.01 0.23 1.05 -0.75 4.13 4.64 1ozuB1 VAL 207 HB -0.01 -0.03 0.19 -0.04 2.12 2.23 1ozuB1 VAL 207 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.83 1ozuB1 VAL 207 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1ozuB1 LEU 208 H -0.00 0.65 0.23 -0.55 8.37 8.70 1ozuB1 LEU 208 HA -0.00 0.19 0.39 -0.75 4.35 4.18 1ozuB1 LEU 208 HB2 0.00 -0.09 -0.03 -0.04 1.64 1.48 1ozuB1 LEU 208 HB3 0.00 -0.02 -0.31 -0.04 1.64 1.28 1ozuB1 LEU 208 HG 0.04 -0.01 -0.35 -0.04 1.64 1.28 1ozuB1 LEU 208 HD13 0.11 -0.01 -0.33 -0.04 0.93 0.66 1ozuB1 LEU 208 HD23 0.04 -0.01 -0.41 -0.04 0.89 0.47 1ozuB1 LYS 209 H -0.02 0.60 0.41 -0.55 8.42 8.87 1ozuB1 LYS 209 HA -0.02 0.29 0.78 -0.75 4.32 4.61 1ozuB1 LYS 209 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.87 1ozuB1 LYS 209 HB3 -0.01 0.04 0.13 -0.04 1.79 1.91 1ozuB1 LYS 209 HG2 -0.01 0.09 0.09 -0.04 1.46 1.58 1ozuB1 LYS 209 HG3 -0.01 -0.06 -0.47 -0.04 1.46 0.88 1ozuB1 LYS 209 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1ozuB1 LYS 209 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 1ozuB1 LYS 209 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1ozuB1 LYS 209 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1ozuB1 GLY 210 H -0.02 0.36 0.25 -0.55 8.43 8.47 1ozuB1 GLY 210 HA2 -0.02 0.04 0.73 -0.51 4.01 4.25 1ozuB1 GLY 210 HA3 -0.03 0.30 0.54 -0.51 4.01 4.31 1ozuB1 ASP 211 H -0.02 0.17 0.23 -0.55 8.40 8.23 1ozuB1 ASP 211 HA -0.01 0.14 0.60 -0.75 4.63 4.61 1ozuB1 ASP 211 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.78 1ozuB1 ASP 211 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 1ozuB1 GLY 212 H -0.02 0.04 -0.15 -0.55 8.43 7.76 1ozuB1 GLY 212 HA2 -0.01 0.18 0.80 -0.51 4.01 4.48 1ozuB1 GLY 212 HA3 -0.01 0.00 0.37 -0.51 4.01 3.86 1ozuB1 PRO 213 HA -0.02 0.16 0.50 -0.51 4.44 4.57 1ozuB1 PRO 213 HB2 -0.02 -0.01 0.09 -0.04 2.28 2.30 1ozuB1 PRO 213 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 1ozuB1 PRO 213 HG2 -0.02 0.27 0.05 -0.04 2.03 2.28 1ozuB1 PRO 213 HG3 -0.01 -0.00 0.07 -0.04 2.03 2.05 1ozuB1 PRO 213 HD2 -0.02 0.08 0.19 -0.04 3.68 3.90 1ozuB1 PRO 213 HD3 -0.01 0.09 0.20 -0.04 3.65 3.89 1ozuB1 VAL 214 H -0.03 -0.01 -0.28 -0.55 8.24 7.37 1ozuB1 VAL 214 HA -0.05 0.34 0.61 -0.75 4.13 4.28 1ozuB1 VAL 214 HB -0.05 -0.02 -0.18 -0.04 2.12 1.84 1ozuB1 VAL 214 HG13 -0.07 0.00 -0.31 -0.04 0.97 0.55 1ozuB1 VAL 214 HG23 -0.07 -0.01 -0.20 -0.04 0.95 0.62 1ozuB1 GLN 215 H -0.04 0.53 0.35 -0.55 8.47 8.76 1ozuB1 GLN 215 HA -0.02 0.34 0.69 -0.75 4.36 4.62 1ozuB1 GLN 215 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.19 1ozuB1 GLN 215 HB3 -0.02 0.07 -0.16 -0.04 2.02 1.87 1ozuB1 GLN 215 HG2 -0.02 0.13 0.00 -0.04 2.40 2.47 1ozuB1 GLN 215 HG3 -0.02 -0.11 -0.09 -0.04 2.39 2.13 1ozuB1 GLN 215 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 1ozuB1 GLN 215 HE22 -0.02 0.08 -0.02 -0.04 7.69 7.69 1ozuB1 GLY 216 H -0.02 0.53 0.37 -0.55 8.43 8.77 1ozuB1 GLY 216 HA2 -0.03 0.01 0.45 -0.51 4.01 3.94 1ozuB1 GLY 216 HA3 -0.03 0.14 0.69 -0.51 4.01 4.30 1ozuB1 ILE 217 H -0.04 0.38 0.36 -0.55 8.25 8.40 1ozuB1 ILE 217 HA -0.04 0.30 1.08 -0.75 4.18 4.76 1ozuB1 ILE 217 HB -0.05 -0.06 0.18 -0.04 1.89 1.92 1ozuB1 ILE 217 HG12 -0.03 0.05 0.01 -0.04 1.49 1.48 1ozuB1 ILE 217 HG13 -0.03 -0.08 -0.34 -0.04 1.21 0.73 1ozuB1 ILE 217 HG23 -0.09 -0.00 -0.14 -0.04 0.93 0.66 1ozuB1 ILE 217 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.79 1ozuB1 ILE 218 H -0.06 0.65 0.32 -0.55 8.25 8.61 1ozuB1 ILE 218 HA -0.25 0.21 0.97 -0.75 4.18 4.35 1ozuB1 ILE 218 HB -0.03 -0.02 -0.02 -0.04 1.89 1.77 1ozuB1 ILE 218 HG12 0.01 -0.09 -0.53 -0.04 1.49 0.85 1ozuB1 ILE 218 HG13 0.23 0.01 -0.29 -0.04 1.21 1.12 1ozuB1 ILE 218 HG23 -0.44 0.00 -0.28 -0.04 0.93 0.17 1ozuB1 ILE 218 HD13 -0.03 0.01 -0.33 -0.04 0.88 0.48 1ozuB1 ASN 219 H -0.74 0.85 0.43 -0.55 8.53 8.52 1ozuB1 ASN 219 HA -0.38 0.20 1.02 -0.75 4.76 4.84 1ozuB1 ASN 219 HB2 -2.72 -0.02 0.12 -0.04 2.88 0.21 1ozuB1 ASN 219 HB3 -1.22 0.03 0.07 -0.04 2.79 1.62 1ozuB1 ASN 219 HD21 -0.29 -0.05 -0.04 -0.04 7.03 6.60 1ozuB1 ASN 219 HD22 -1.15 0.13 0.01 -0.04 7.74 6.68 1ozuB1 PHE 220 H -0.06 0.65 0.36 -0.55 8.34 8.74 1ozuB1 PHE 220 HA -0.02 0.40 1.01 -0.75 4.62 5.25 1ozuB1 PHE 220 HB2 -0.05 -0.15 -0.00 -0.04 3.15 2.91 1ozuB1 PHE 220 HB3 0.01 0.04 -0.14 -0.04 3.06 2.93 1ozuB1 PHE 220 HD2 -0.05 0.01 -0.35 -0.04 7.28 6.84 1ozuB1 PHE 220 HE2 -0.07 -0.00 -0.27 -0.04 7.38 7.00 1ozuB1 PHE 220 HZ -0.11 -0.02 -0.24 -0.04 7.32 6.91 1ozuB1 GLU 221 H 0.33 0.63 0.31 -0.55 8.60 9.32 1ozuB1 GLU 221 HA 0.19 0.29 1.01 -0.75 4.29 5.03 1ozuB1 GLU 221 HB2 0.51 -0.01 -0.06 -0.04 2.09 2.49 1ozuB1 GLU 221 HB3 0.39 -0.07 0.12 -0.04 1.99 2.39 1ozuB1 GLU 221 HG2 0.14 -0.12 -0.12 -0.04 2.34 2.20 1ozuB1 GLU 221 HG3 0.16 0.19 0.08 -0.04 2.34 2.73 1ozuB1 GLN 222 H 0.12 0.82 0.13 -0.55 8.47 8.99 1ozuB1 GLN 222 HA 0.10 0.23 0.84 -0.75 4.36 4.77 1ozuB1 GLN 222 HB2 0.10 -0.04 -0.20 -0.04 2.15 1.98 1ozuB1 GLN 222 HB3 0.07 0.05 0.10 -0.04 2.02 2.19 1ozuB1 GLN 222 HG2 0.05 0.07 -0.15 -0.04 2.40 2.33 1ozuB1 GLN 222 HG3 0.07 0.24 -0.23 -0.04 2.39 2.43 1ozuB1 GLN 222 HE21 0.05 -0.13 0.06 -0.04 6.97 6.91 1ozuB1 GLN 222 HE22 0.05 0.67 -0.01 -0.04 7.69 8.37 1ozuB1 LYS 223 H 0.07 0.16 0.04 -0.55 8.42 8.14 1ozuB1 LYS 223 HA 0.05 0.08 0.46 -0.75 4.32 4.16 1ozuB1 LYS 223 HB2 0.04 -0.00 0.11 -0.04 1.87 1.98 1ozuB1 LYS 223 HB3 0.03 0.00 -0.05 -0.04 1.79 1.73 1ozuB1 LYS 223 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 1ozuB1 LYS 223 HG3 0.04 -0.00 0.02 -0.04 1.46 1.48 1ozuB1 LYS 223 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 1ozuB1 LYS 223 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1ozuB1 LYS 223 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1ozuB1 LYS 223 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ozuB1 GLU 224 H 0.04 0.13 -0.22 -0.55 8.60 8.01 1ozuB1 GLU 224 HA 0.02 0.14 0.88 -0.75 4.29 4.58 1ozuB1 GLU 224 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 1ozuB1 GLU 224 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 1ozuB1 GLU 224 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1ozuB1 GLU 224 HG3 0.02 0.07 -0.17 -0.04 2.34 2.22 1ozuB1 SER 225 H 0.02 0.11 0.09 -0.55 8.46 8.13 1ozuB1 SER 225 HA 0.02 0.08 0.39 -0.75 4.49 4.23 1ozuB1 SER 225 HB2 0.01 -0.03 0.11 -0.04 3.95 4.01 1ozuB1 SER 225 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 1ozuB1 ASN 226 H 0.02 0.10 0.17 -0.55 8.53 8.27 1ozuB1 ASN 226 HA 0.02 0.03 0.32 -0.75 4.76 4.38 1ozuB1 ASN 226 HB2 0.01 0.16 0.01 -0.04 2.88 3.01 1ozuB1 ASN 226 HB3 -0.00 -0.00 0.17 -0.04 2.79 2.92 1ozuB1 ASN 226 HD21 -0.00 -0.04 -0.11 -0.04 7.03 6.83 1ozuB1 ASN 226 HD22 -0.00 0.08 -0.20 -0.04 7.74 7.57 1ozuB1 GLY 227 H 0.03 0.42 -0.40 -0.55 8.43 7.94 1ozuB1 GLY 227 HA2 0.03 0.10 0.59 -0.51 4.01 4.22 1ozuB1 GLY 227 HA3 0.03 -0.06 0.25 -0.51 4.01 3.72 1ozuB1 PRO 228 HA 0.07 0.17 0.52 -0.51 4.44 4.68 1ozuB1 PRO 228 HB2 0.05 -0.03 -0.05 -0.04 2.28 2.21 1ozuB1 PRO 228 HB3 0.05 -0.02 -0.09 -0.04 2.02 1.92 1ozuB1 PRO 228 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 1ozuB1 PRO 228 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 1ozuB1 PRO 228 HD2 0.04 0.03 0.18 -0.04 3.68 3.89 1ozuB1 PRO 228 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 1ozuB1 VAL 229 H 0.10 0.72 0.33 -0.55 8.24 8.84 1ozuB1 VAL 229 HA 0.14 0.27 0.98 -0.75 4.13 4.77 1ozuB1 VAL 229 HB 0.16 -0.03 0.07 -0.04 2.12 2.28 1ozuB1 VAL 229 HG13 0.27 -0.01 -0.32 -0.04 0.97 0.86 1ozuB1 VAL 229 HG23 0.10 0.02 -0.23 -0.04 0.95 0.80 1ozuB1 LYS 230 H 0.19 0.60 0.35 -0.55 8.42 9.00 1ozuB1 LYS 230 HA 0.16 0.22 0.98 -0.75 4.32 4.93 1ozuB1 LYS 230 HB2 0.31 -0.07 0.20 -0.04 1.87 2.27 1ozuB1 LYS 230 HB3 0.16 0.01 0.05 -0.04 1.79 1.96 1ozuB1 LYS 230 HG2 0.05 0.00 -0.00 -0.04 1.46 1.47 1ozuB1 LYS 230 HG3 0.09 0.05 0.01 -0.04 1.46 1.57 1ozuB1 LYS 230 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1ozuB1 LYS 230 HD3 -0.13 -0.01 -0.01 -0.04 1.68 1.49 1ozuB1 LYS 230 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1ozuB1 LYS 230 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.82 1ozuB1 VAL 231 H 0.20 0.74 0.35 -0.55 8.24 8.98 1ozuB1 VAL 231 HA -0.18 0.39 1.02 -0.75 4.13 4.60 1ozuB1 VAL 231 HB 0.10 -0.09 0.08 -0.04 2.12 2.17 1ozuB1 VAL 231 HG13 -0.32 0.00 -0.20 -0.04 0.97 0.42 1ozuB1 VAL 231 HG23 0.15 0.02 -0.26 -0.04 0.95 0.82 1ozuB1 TRP 232 H -0.35 0.60 0.31 -0.55 7.97 7.98 1ozuB1 TRP 232 HA -0.06 0.19 0.60 -0.75 4.62 4.60 1ozuB1 TRP 232 HB2 -0.04 0.11 0.28 -0.04 3.23 3.55 1ozuB1 TRP 232 HB3 -0.03 -0.04 -0.22 -0.04 3.23 2.89 1ozuB1 TRP 232 HD1 -0.03 0.01 -0.12 -0.04 7.22 7.05 1ozuB1 TRP 232 HE1 -0.01 -0.02 -0.06 -0.04 10.20 10.07 1ozuB1 TRP 232 HE3 -0.03 -0.07 -0.50 -0.04 7.59 6.95 1ozuB1 TRP 232 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.33 1ozuB1 TRP 232 HZ3 0.02 0.02 -0.17 -0.04 7.13 6.95 1ozuB1 TRP 232 HH2 0.02 0.00 -0.12 -0.04 7.19 7.05 1ozuB1 GLY 233 H 0.14 0.58 0.45 -0.55 8.43 9.05 1ozuB1 GLY 233 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 1ozuB1 GLY 233 HA3 -0.13 0.31 0.95 -0.51 4.01 4.63 1ozuB1 SER 234 H -0.04 0.46 0.39 -0.55 8.46 8.72 1ozuB1 SER 234 HA -0.04 0.32 1.03 -0.75 4.49 5.04 1ozuB1 SER 234 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.90 1ozuB1 SER 234 HB3 -0.02 0.01 -0.01 -0.04 3.93 3.86 1ozuB1 ILE 235 H -0.06 0.57 0.33 -0.55 8.25 8.54 1ozuB1 ILE 235 HA -0.05 0.23 0.94 -0.75 4.18 4.55 1ozuB1 ILE 235 HB -0.11 -0.06 0.04 -0.04 1.89 1.71 1ozuB1 ILE 235 HG12 -0.04 0.03 -0.29 -0.04 1.49 1.15 1ozuB1 ILE 235 HG13 -0.11 -0.10 -0.53 -0.04 1.21 0.44 1ozuB1 ILE 235 HG23 -0.07 0.02 -0.24 -0.04 0.93 0.60 1ozuB1 ILE 235 HD13 -0.16 -0.00 -0.24 -0.04 0.88 0.44 1ozuB1 LYS 236 H -0.04 0.78 0.40 -0.55 8.42 9.01 1ozuB1 LYS 236 HA -0.04 0.26 1.02 -0.75 4.32 4.80 1ozuB1 LYS 236 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.88 1ozuB1 LYS 236 HB3 -0.03 -0.07 -0.04 -0.04 1.79 1.62 1ozuB1 LYS 236 HG2 -0.03 0.12 0.10 -0.04 1.46 1.61 1ozuB1 LYS 236 HG3 -0.03 0.09 -0.10 -0.04 1.46 1.38 1ozuB1 LYS 236 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1ozuB1 LYS 236 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1ozuB1 LYS 236 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1ozuB1 LYS 236 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.94 1ozuB1 GLY 237 H -0.03 0.17 0.16 -0.55 8.43 8.18 1ozuB1 GLY 237 HA2 -0.03 -0.01 0.29 -0.51 4.01 3.75 1ozuB1 GLY 237 HA3 -0.04 0.21 0.39 -0.51 4.01 4.07 1ozuB1 LEU 238 H -0.07 0.41 -0.05 -0.55 8.37 8.11 1ozuB1 LEU 238 HA -0.14 0.09 0.62 -0.75 4.35 4.17 1ozuB1 LEU 238 HB2 -0.12 0.00 -0.18 -0.04 1.64 1.29 1ozuB1 LEU 238 HB3 -0.40 0.17 -0.17 -0.04 1.64 1.20 1ozuB1 LEU 238 HG -0.17 -0.02 -0.40 -0.04 1.64 1.00 1ozuB1 LEU 238 HD13 -0.21 -0.00 -0.24 -0.04 0.93 0.44 1ozuB1 LEU 238 HD23 -0.53 0.01 -0.20 -0.04 0.89 0.12 1ozuB1 THR 239 H 0.05 0.13 0.07 -0.55 8.28 7.98 1ozuB1 THR 239 HA 0.05 0.03 0.57 -0.75 4.39 4.29 1ozuB1 THR 239 HB 0.07 0.02 0.04 -0.04 4.32 4.41 1ozuB1 THR 239 HG23 0.06 -0.01 0.04 -0.04 1.22 1.26 1ozuB1 GLU 240 H 0.05 0.04 0.09 -0.55 8.60 8.23 1ozuB1 GLU 240 HA 0.05 0.14 0.18 -0.75 4.29 3.91 1ozuB1 GLU 240 HB2 0.02 0.00 0.04 -0.04 2.09 2.12 1ozuB1 GLU 240 HB3 0.02 -0.06 0.06 -0.04 1.99 1.97 1ozuB1 GLU 240 HG2 0.01 0.01 -0.19 -0.04 2.34 2.13 1ozuB1 GLU 240 HG3 0.02 0.01 -0.24 -0.04 2.34 2.09 1ozuB1 GLY 241 H 0.05 0.53 0.31 -0.55 8.43 8.77 1ozuB1 GLY 241 HA2 -0.01 -0.06 0.31 -0.51 4.01 3.74 1ozuB1 GLY 241 HA3 -0.05 0.19 0.94 -0.51 4.01 4.58 1ozuB1 LEU 242 H -0.11 0.08 0.16 -0.55 8.37 7.95 1ozuB1 LEU 242 HA -0.03 0.30 0.68 -0.75 4.35 4.54 1ozuB1 LEU 242 HB2 -0.08 -0.06 0.09 -0.04 1.64 1.55 1ozuB1 LEU 242 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.46 1ozuB1 LEU 242 HG -0.03 -0.08 -0.01 -0.04 1.64 1.49 1ozuB1 LEU 242 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1ozuB1 LEU 242 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.74 1ozuB1 HIS 243 H 0.05 0.52 0.31 -0.55 8.41 8.74 1ozuB1 HIS 243 HA 0.02 0.20 0.50 -0.75 4.63 4.60 1ozuB1 HIS 243 HB2 -0.03 -0.13 -0.00 -0.04 3.26 3.06 1ozuB1 HIS 243 HB3 0.02 0.16 -0.06 -0.04 3.20 3.28 1ozuB1 HIS 243 HD2 -0.02 0.02 -0.28 -0.04 6.97 6.64 1ozuB1 HIS 243 HE1 0.01 -0.12 0.01 -0.04 7.75 7.61 1ozuB1 GLY 244 H 0.08 0.74 0.18 -0.55 8.43 8.88 1ozuB1 GLY 244 HA2 0.05 0.10 0.51 -0.51 4.01 4.16 1ozuB1 GLY 244 HA3 -0.10 0.00 0.30 -0.51 4.01 3.70 1ozuB1 PHE 245 H 0.10 0.49 0.21 -0.55 8.34 8.59 1ozuB1 PHE 245 HA 0.00 0.25 0.85 -0.75 4.62 4.96 1ozuB1 PHE 245 HB2 0.03 -0.04 -0.31 -0.04 3.15 2.79 1ozuB1 PHE 245 HB3 0.06 0.05 -0.27 -0.04 3.06 2.86 1ozuB1 PHE 245 HD2 0.03 0.11 -0.15 -0.04 7.28 7.23 1ozuB1 PHE 245 HE2 -0.01 -0.03 -0.25 -0.04 7.38 7.04 1ozuB1 PHE 245 HZ -0.07 -0.05 -0.26 -0.04 7.32 6.90 1ozuB1 HIS 246 H 0.03 0.64 0.31 -0.55 8.41 8.85 1ozuB1 HIS 246 HA -0.08 0.23 1.17 -0.75 4.63 5.20 1ozuB1 HIS 246 HB2 0.22 -0.03 -0.13 -0.04 3.26 3.28 1ozuB1 HIS 246 HB3 -0.26 0.08 -0.25 -0.04 3.20 2.73 1ozuB1 HIS 246 HD2 -0.00 0.16 -0.24 -0.04 6.97 6.83 1ozuB1 HIS 246 HE1 -0.01 -0.03 -0.09 -0.04 7.75 7.56 1ozuB1 VAL 247 H 0.00 0.70 0.36 -0.55 8.24 8.75 1ozuB1 VAL 247 HA 0.01 0.25 1.00 -0.75 4.13 4.63 1ozuB1 VAL 247 HB 0.05 -0.11 0.19 -0.04 2.12 2.21 1ozuB1 VAL 247 HG13 -0.15 0.02 -0.17 -0.04 0.97 0.63 1ozuB1 VAL 247 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.81 1ozuB1 HIS 248 H 0.14 0.84 0.32 -0.55 8.41 9.17 1ozuB1 HIS 248 HA 0.04 0.01 0.80 -0.75 4.63 4.74 1ozuB1 HIS 248 HB2 0.02 -0.02 -0.00 -0.04 3.26 3.21 1ozuB1 HIS 248 HB3 0.04 0.24 -0.20 -0.04 3.20 3.23 1ozuB1 HIS 248 HD2 0.09 0.05 -0.44 -0.04 6.97 6.62 1ozuB1 HIS 248 HE1 0.45 -0.07 -0.13 -0.04 7.75 7.95 1ozuB1 GLU 249 H -0.04 0.64 0.06 -0.55 8.60 8.72 1ozuB1 GLU 249 HA -0.24 -0.02 0.14 -0.75 4.29 3.41 1ozuB1 GLU 249 HB2 -0.22 0.04 -0.04 -0.04 2.09 1.83 1ozuB1 GLU 249 HB3 -0.72 -0.01 0.10 -0.04 1.99 1.32 1ozuB1 GLU 249 HG2 -1.33 -0.00 -0.24 -0.04 2.34 0.72 1ozuB1 GLU 249 HG3 -0.25 -0.03 -0.02 -0.04 2.34 2.00 1ozuB1 PHE 250 H -0.03 0.66 0.03 -0.55 8.34 8.45 1ozuB1 PHE 250 HA -0.04 0.18 0.88 -0.75 4.62 4.89 1ozuB1 PHE 250 HB2 0.02 0.09 -0.02 -0.04 3.15 3.19 1ozuB1 PHE 250 HB3 -0.01 -0.06 -0.06 -0.04 3.06 2.90 1ozuB1 PHE 250 HD2 0.01 0.04 -0.13 -0.04 7.28 7.16 1ozuB1 PHE 250 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 1ozuB1 PHE 250 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 1ozuB1 GLY 251 H 0.09 0.29 0.18 -0.55 8.43 8.45 1ozuB1 GLY 251 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 1ozuB1 GLY 251 HA3 0.00 0.25 0.30 -0.51 4.01 4.06 1ozuB1 ASP 252 H 0.09 0.55 -0.69 -0.55 8.40 7.81 1ozuB1 ASP 252 HA 0.01 0.08 0.70 -0.75 4.63 4.67 1ozuB1 ASP 252 HB2 0.01 -0.01 -0.14 -0.04 2.71 2.52 1ozuB1 ASP 252 HB3 0.06 0.31 0.01 -0.04 2.70 3.05 1ozuB1 ASN 253 H -0.00 0.22 0.00 -0.55 8.53 8.20 1ozuB1 ASN 253 HA -0.00 0.45 0.77 -0.75 4.76 5.22 1ozuB1 ASN 253 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.84 1ozuB1 ASN 253 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.77 1ozuB1 ASN 253 HD21 -0.01 -0.03 -0.33 -0.04 7.03 6.61 1ozuB1 ASN 253 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.57 1ozuB1 THR 254 H -0.01 0.13 -0.26 -0.55 8.28 7.59 1ozuB1 THR 254 HA -0.01 0.09 0.33 -0.75 4.39 4.05 1ozuB1 THR 254 HB -0.01 0.03 0.02 -0.04 4.32 4.32 1ozuB1 THR 254 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.18 1ozuB1 ALA 255 H -0.00 0.12 -0.40 -0.55 8.40 7.56 1ozuB1 ALA 255 HA -0.00 0.22 0.73 -0.75 4.34 4.54 1ozuB1 ALA 255 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36 1ozuB1 GLY 256 H -0.01 0.46 -0.37 -0.55 8.43 7.97 1ozuB1 GLY 256 HA2 -0.01 0.15 0.29 -0.51 4.01 3.93 1ozuB1 GLY 256 HA3 -0.01 0.01 0.44 -0.51 4.01 3.95 1ozuB1 CYS 257 H -0.03 0.17 0.18 -0.55 8.50 8.27 1ozuB1 CYS 257 HA -0.04 0.14 0.34 -0.75 4.58 4.27 1ozuB1 CYS 257 HB2 -0.06 0.04 0.05 -0.04 2.97 2.96 1ozuB1 CYS 257 HB3 -0.11 0.02 0.01 -0.04 2.97 2.85 1ozuB1 THR 258 H -0.01 0.32 -0.26 -0.55 8.28 7.78 1ozuB1 THR 258 HA 0.01 0.08 0.33 -0.75 4.39 4.05 1ozuB1 THR 258 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 1ozuB1 THR 258 HG23 0.00 -0.01 0.06 -0.04 1.22 1.24 1ozuB1 SER 259 H 0.01 0.30 -0.57 -0.55 8.46 7.65 1ozuB1 SER 259 HA 0.04 0.14 0.71 -0.75 4.49 4.63 1ozuB1 SER 259 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 1ozuB1 SER 259 HB3 0.00 -0.03 -0.07 -0.04 3.93 3.80 1ozuB1 ALA 260 H 0.04 0.35 -0.34 -0.55 8.40 7.90 1ozuB1 ALA 260 HA 0.13 0.12 0.39 -0.75 4.34 4.22 1ozuB1 ALA 260 HB3 0.00 -0.00 0.04 -0.04 1.41 1.40 1ozuB1 GLY 261 H 0.18 0.05 -0.48 -0.55 8.43 7.63 1ozuB1 GLY 261 HA2 0.27 -0.01 0.25 -0.51 4.01 4.01 1ozuB1 GLY 261 HA3 0.32 0.06 0.48 -0.51 4.01 4.36 1ozuB1 PRO 262 HA 0.19 0.09 0.42 -0.51 4.44 4.63 1ozuB1 PRO 262 HB2 -0.05 0.13 0.07 -0.04 2.28 2.39 1ozuB1 PRO 262 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 1ozuB1 PRO 262 HG2 -0.06 0.09 -0.04 -0.04 2.03 1.98 1ozuB1 PRO 262 HG3 0.02 0.03 0.05 -0.04 2.03 2.08 1ozuB1 PRO 262 HD2 -0.03 0.09 0.19 -0.04 3.68 3.88 1ozuB1 PRO 262 HD3 0.16 0.09 0.16 -0.04 3.65 4.02 1ozuB1 HIS 263 H -0.01 0.06 0.10 -0.55 8.41 8.01 1ozuB1 HIS 263 HA -0.72 0.12 0.42 -0.75 4.63 3.70 1ozuB1 HIS 263 HB2 -0.27 -0.05 -0.01 -0.04 3.26 2.89 1ozuB1 HIS 263 HB3 -0.23 0.06 -0.12 -0.04 3.20 2.87 1ozuB1 HIS 263 HD2 -0.21 -0.02 -0.06 -0.04 6.97 6.64 1ozuB1 HIS 263 HE1 -0.25 -0.03 -0.07 -0.04 7.75 7.36 1ozuB1 PHE 264 H -0.04 0.71 0.32 -0.55 8.34 8.77 1ozuB1 PHE 264 HA -0.22 0.01 0.37 -0.75 4.62 4.03 1ozuB1 PHE 264 HB2 -0.16 0.05 -0.40 -0.04 3.15 2.60 1ozuB1 PHE 264 HB3 -0.16 -0.03 0.03 -0.04 3.06 2.86 1ozuB1 PHE 264 HD2 -0.16 -0.04 -0.11 -0.04 7.28 6.92 1ozuB1 PHE 264 HE2 -0.09 0.05 -0.08 -0.04 7.38 7.22 1ozuB1 PHE 264 HZ -0.04 0.15 0.00 -0.04 7.32 7.39 1ozuB1 ASN 265 H -0.34 0.17 -0.01 -0.55 8.53 7.81 1ozuB1 ASN 265 HA -0.57 -0.02 0.46 -0.75 4.76 3.88 1ozuB1 ASN 265 HB2 -0.75 0.05 -0.65 -0.04 2.88 1.49 1ozuB1 ASN 265 HB3 -0.44 0.04 -0.03 -0.04 2.79 2.32 1ozuB1 ASN 265 HD21 -0.05 -0.00 0.45 -0.04 7.03 7.39 1ozuB1 ASN 265 HD22 -0.22 0.01 0.14 -0.04 7.74 7.63 1ozuB1 PRO 266 HA -0.14 0.10 0.22 -0.51 4.44 4.11 1ozuB1 PRO 266 HB2 -0.07 0.01 0.09 -0.04 2.28 2.27 1ozuB1 PRO 266 HB3 -0.07 0.06 0.08 -0.04 2.02 2.05 1ozuB1 PRO 266 HG2 -0.26 0.01 0.04 -0.04 2.03 1.78 1ozuB1 PRO 266 HG3 -0.39 0.24 0.07 -0.04 2.03 1.91 1ozuB1 PRO 266 HD2 -0.81 0.07 0.09 -0.04 3.68 2.98 1ozuB1 PRO 266 HD3 -1.85 0.10 -0.04 -0.04 3.65 1.82 1ozuB1 HIS 280 HA -0.12 -0.06 0.40 -0.75 4.63 4.09 1ozuB1 HIS 280 HB2 -0.06 -0.04 0.05 -0.04 3.26 3.18 1ozuB1 HIS 280 HB3 -0.10 -0.01 -0.13 -0.04 3.20 2.92 1ozuB1 HIS 280 HD2 -0.09 -0.00 0.12 -0.04 6.97 6.96 1ozuB1 HIS 280 HE1 -0.29 -0.02 -0.03 -0.04 7.75 7.37 1ozuB1 VAL 281 H -0.23 0.09 0.28 -0.55 8.24 7.83 1ozuB1 VAL 281 HA -0.18 0.03 0.37 -0.75 4.13 3.60 1ozuB1 VAL 281 HB -0.63 0.04 0.04 -0.04 2.12 1.54 1ozuB1 VAL 281 HG13 -0.35 0.01 -0.19 -0.04 0.97 0.40 1ozuB1 VAL 281 HG23 -0.62 -0.02 0.08 -0.04 0.95 0.35 1ozuB1 GLY 282 H -0.13 0.48 -0.10 -0.55 8.43 8.13 1ozuB1 GLY 282 HA2 0.06 0.07 0.42 -0.51 4.01 4.05 1ozuB1 GLY 282 HA3 0.01 0.12 0.42 -0.51 4.01 4.05 1ozuB1 ASP 283 H -0.00 0.53 -0.49 -0.55 8.40 7.89 1ozuB1 ASP 283 HA 0.01 -0.00 0.57 -0.75 4.63 4.45 1ozuB1 ASP 283 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.71 1ozuB1 ASP 283 HB3 0.02 0.17 0.23 -0.04 2.70 3.08 1ozuB1 LEU 284 H 0.15 0.55 0.45 -0.55 8.37 8.98 1ozuB1 LEU 284 HA 0.11 0.13 0.78 -0.75 4.35 4.62 1ozuB1 LEU 284 HB2 0.03 0.12 -0.04 -0.04 1.64 1.72 1ozuB1 LEU 284 HB3 0.21 -0.09 0.09 -0.04 1.64 1.82 1ozuB1 LEU 284 HG 0.00 0.12 -0.17 -0.04 1.64 1.55 1ozuB1 LEU 284 HD13 -0.15 -0.03 -0.18 -0.04 0.93 0.54 1ozuB1 LEU 284 HD23 0.10 0.01 -0.14 -0.04 0.89 0.81 1ozuB1 GLY 285 H 0.16 0.03 -0.22 -0.55 8.43 7.85 1ozuB1 GLY 285 HA2 0.11 0.01 0.31 -0.51 4.01 3.93 1ozuB1 GLY 285 HA3 0.12 0.06 0.49 -0.51 4.01 4.17 1ozuB1 ASN 286 H 0.08 0.16 0.26 -0.55 8.53 8.49 1ozuB1 ASN 286 HA 0.10 0.25 0.92 -0.75 4.76 5.29 1ozuB1 ASN 286 HB2 0.03 -0.03 0.01 -0.04 2.88 2.85 1ozuB1 ASN 286 HB3 0.02 0.01 0.01 -0.04 2.79 2.80 1ozuB1 ASN 286 HD21 0.03 0.32 -0.11 -0.04 7.03 7.24 1ozuB1 ASN 286 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 1ozuB1 VAL 287 H 0.00 0.64 0.29 -0.55 8.24 8.63 1ozuB1 VAL 287 HA -0.11 0.18 0.74 -0.75 4.13 4.19 1ozuB1 VAL 287 HB -0.23 -0.03 -0.06 -0.04 2.12 1.76 1ozuB1 VAL 287 HG13 -0.84 0.01 -0.20 -0.04 0.97 -0.10 1ozuB1 VAL 287 HG23 -0.14 0.03 -0.15 -0.04 0.95 0.65 1ozuB1 THR 288 H -0.04 0.23 0.08 -0.55 8.28 7.99 1ozuB1 THR 288 HA 0.03 0.30 0.90 -0.75 4.39 4.86 1ozuB1 THR 288 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 1ozuB1 THR 288 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 1ozuB1 ALA 289 H 0.10 0.81 0.22 -0.55 8.40 8.99 1ozuB1 ALA 289 HA 0.00 0.17 0.44 -0.75 4.34 4.19 1ozuB1 ALA 289 HB3 0.05 0.03 -0.27 -0.04 1.41 1.17 1ozuB1 ASP 290 H -0.00 0.58 0.22 -0.55 8.40 8.66 1ozuB1 ASP 290 HA 0.01 0.16 0.61 -0.75 4.63 4.65 1ozuB1 ASP 290 HB2 0.00 -0.10 0.24 -0.04 2.71 2.81 1ozuB1 ASP 290 HB3 -0.00 0.13 0.17 -0.04 2.70 2.95 1ozuB1 LYS 291 H 0.00 0.17 0.18 -0.55 8.42 8.22 1ozuB1 LYS 291 HA 0.01 0.12 0.43 -0.75 4.32 4.12 1ozuB1 LYS 291 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1ozuB1 LYS 291 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 1ozuB1 LYS 291 HG2 0.00 0.04 0.08 -0.04 1.46 1.54 1ozuB1 LYS 291 HG3 0.00 -0.04 0.13 -0.04 1.46 1.51 1ozuB1 LYS 291 HD2 0.00 -0.00 0.05 -0.04 1.69 1.69 1ozuB1 LYS 291 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1ozuB1 LYS 291 HE2 0.00 0.02 0.03 -0.04 2.99 2.99 1ozuB1 LYS 291 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1ozuB1 ASP 292 H -0.00 -0.01 -0.30 -0.55 8.40 7.55 1ozuB1 ASP 292 HA -0.00 0.20 0.65 -0.75 4.63 4.73 1ozuB1 ASP 292 HB2 -0.00 -0.07 0.04 -0.04 2.71 2.64 1ozuB1 ASP 292 HB3 -0.01 0.05 0.11 -0.04 2.70 2.82 1ozuB1 GLY 293 H 0.00 0.47 -0.43 -0.55 8.43 7.93 1ozuB1 GLY 293 HA2 -0.00 0.30 0.15 -0.51 4.01 3.95 1ozuB1 GLY 293 HA3 -0.01 0.06 0.51 -0.51 4.01 4.06 1ozuB1 VAL 294 H -0.01 -0.06 -0.16 -0.55 8.24 7.47 1ozuB1 VAL 294 HA -0.03 0.37 1.00 -0.75 4.13 4.71 1ozuB1 VAL 294 HB -0.01 -0.12 0.06 -0.04 2.12 2.01 1ozuB1 VAL 294 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.71 1ozuB1 VAL 294 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.77 1ozuB1 ALA 295 H -0.06 0.84 0.36 -0.55 8.40 8.99 1ozuB1 ALA 295 HA -0.03 0.31 1.07 -0.75 4.34 4.94 1ozuB1 ALA 295 HB3 -0.09 -0.03 -0.20 -0.04 1.41 1.06 1ozuB1 ASP 296 H -0.03 0.20 0.19 -0.55 8.40 8.22 1ozuB1 ASP 296 HA -0.02 0.17 0.94 -0.75 4.63 4.97 1ozuB1 ASP 296 HB2 -0.01 -0.03 0.18 -0.04 2.71 2.82 1ozuB1 ASP 296 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 1ozuB1 VAL 297 H -0.00 0.75 0.38 -0.55 8.24 8.82 1ozuB1 VAL 297 HA -0.05 0.14 0.85 -0.75 4.13 4.32 1ozuB1 VAL 297 HB -0.04 -0.10 -0.05 -0.04 2.12 1.88 1ozuB1 VAL 297 HG13 -0.04 0.04 -0.25 -0.04 0.97 0.67 1ozuB1 VAL 297 HG23 -0.27 0.02 -0.33 -0.04 0.95 0.34 1ozuB1 SER 298 H 0.03 0.26 0.09 -0.55 8.46 8.29 1ozuB1 SER 298 HA 0.16 0.20 0.69 -0.75 4.49 4.79 1ozuB1 SER 298 HB2 0.05 0.01 -0.02 -0.04 3.95 3.95 1ozuB1 SER 298 HB3 0.03 -0.03 0.15 -0.04 3.93 4.03 1ozuB1 ILE 299 H 0.14 0.74 0.37 -0.55 8.25 8.95 1ozuB1 ILE 299 HA 0.08 0.12 0.91 -0.75 4.18 4.53 1ozuB1 ILE 299 HB 0.15 -0.01 0.07 -0.04 1.89 2.06 1ozuB1 ILE 299 HG12 0.10 0.06 0.00 -0.04 1.49 1.60 1ozuB1 ILE 299 HG13 0.08 -0.20 -0.36 -0.04 1.21 0.69 1ozuB1 ILE 299 HG23 0.13 0.00 -0.18 -0.04 0.93 0.84 1ozuB1 ILE 299 HD13 0.25 0.04 -0.06 -0.04 0.88 1.07 1ozuB1 GLU 300 H 0.07 0.24 0.22 -0.55 8.60 8.58 1ozuB1 GLU 300 HA 0.10 0.30 0.92 -0.75 4.29 4.85 1ozuB1 GLU 300 HB2 0.05 -0.02 0.00 -0.04 2.09 2.08 1ozuB1 GLU 300 HB3 0.05 -0.03 0.14 -0.04 1.99 2.10 1ozuB1 GLU 300 HG2 0.05 -0.03 -0.21 -0.04 2.34 2.12 1ozuB1 GLU 300 HG3 0.06 0.05 -0.12 -0.04 2.34 2.29 1ozuB1 ASP 301 H 0.10 0.75 0.27 -0.55 8.40 8.97 1ozuB1 ASP 301 HA 0.07 0.13 0.95 -0.75 4.63 5.02 1ozuB1 ASP 301 HB2 0.11 0.04 -0.13 -0.04 2.71 2.69 1ozuB1 ASP 301 HB3 0.12 0.04 0.09 -0.04 2.70 2.90 1ozuB1 SER 302 H 0.06 0.17 0.16 -0.55 8.46 8.30 1ozuB1 SER 302 HA 0.07 0.20 0.77 -0.75 4.49 4.77 1ozuB1 SER 302 HB2 0.05 -0.01 0.05 -0.04 3.95 4.00 1ozuB1 SER 302 HB3 0.05 0.07 0.11 -0.04 3.93 4.12 1ozuB1 VAL 303 H 0.07 -0.06 -0.06 -0.55 8.24 7.65 1ozuB1 VAL 303 HA 0.15 0.15 0.82 -0.75 4.13 4.49 1ozuB1 VAL 303 HB 0.03 0.06 0.12 -0.04 2.12 2.29 1ozuB1 VAL 303 HG13 -0.04 0.00 -0.04 -0.04 0.97 0.86 1ozuB1 VAL 303 HG23 0.05 -0.03 -0.03 -0.04 0.95 0.90 1ozuB1 ILE 304 H 0.08 -0.07 0.01 -0.55 8.25 7.72 1ozuB1 ILE 304 HA 0.11 0.18 0.65 -0.75 4.18 4.36 1ozuB1 ILE 304 HB 0.06 0.07 0.04 -0.04 1.89 2.02 1ozuB1 ILE 304 HG12 0.11 -0.14 -0.03 -0.04 1.49 1.38 1ozuB1 ILE 304 HG13 0.12 0.03 -0.31 -0.04 1.21 1.00 1ozuB1 ILE 304 HG23 0.07 -0.00 -0.01 -0.04 0.93 0.94 1ozuB1 ILE 304 HD13 0.20 0.00 -0.16 -0.04 0.88 0.88 1ozuB1 SER 305 H 0.08 0.59 0.11 -0.55 8.46 8.70 1ozuB1 SER 305 HA 0.07 0.11 0.51 -0.75 4.49 4.43 1ozuB1 SER 305 HB2 0.09 0.13 -0.35 -0.04 3.95 3.79 1ozuB1 SER 305 HB3 0.09 0.03 -0.06 -0.04 3.93 3.94 1ozuB1 LEU 306 H 0.03 0.15 0.03 -0.55 8.37 8.02 1ozuB1 LEU 306 HA -0.05 0.18 0.68 -0.75 4.35 4.40 1ozuB1 LEU 306 HB2 0.02 0.14 -0.02 -0.04 1.64 1.74 1ozuB1 LEU 306 HB3 -0.02 -0.01 -0.00 -0.04 1.64 1.56 1ozuB1 LEU 306 HG 0.04 -0.03 -0.30 -0.04 1.64 1.31 1ozuB1 LEU 306 HD13 0.06 -0.02 -0.50 -0.04 0.93 0.44 1ozuB1 LEU 306 HD23 -0.13 0.03 -0.35 -0.04 0.89 0.40 1ozuB1 SER 307 H 0.02 0.15 -0.17 -0.55 8.46 7.91 1ozuB1 SER 307 HA -0.00 0.16 0.41 -0.75 4.49 4.30 1ozuB1 SER 307 HB2 0.00 -0.06 0.15 -0.04 3.95 4.00 1ozuB1 SER 307 HB3 0.01 0.19 -0.12 -0.04 3.93 3.97 1ozuB1 GLY 308 H 0.01 0.13 0.10 -0.55 8.43 8.12 1ozuB1 GLY 308 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 1ozuB1 GLY 308 HA3 -0.00 0.06 0.38 -0.51 4.01 3.93 1ozuB1 ASP 309 H -0.03 0.12 0.16 -0.55 8.40 8.10 1ozuB1 ASP 309 HA 0.07 0.09 0.38 -0.75 4.63 4.42 1ozuB1 ASP 309 HB2 -0.11 0.00 0.11 -0.04 2.71 2.67 1ozuB1 ASP 309 HB3 0.06 0.02 0.05 -0.04 2.70 2.79 1ozuB1 HIS 310 H 0.09 0.05 -0.27 -0.55 8.41 7.74 1ozuB1 HIS 310 HA 0.17 0.18 0.69 -0.75 4.63 4.92 1ozuB1 HIS 310 HB2 0.04 0.00 0.03 -0.04 3.26 3.29 1ozuB1 HIS 310 HB3 0.07 0.06 0.16 -0.04 3.20 3.45 1ozuB1 HIS 310 HD2 -0.04 0.05 -0.50 -0.04 6.97 6.43 1ozuB1 HIS 310 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.65 1ozuB1 ILE 312 HA -0.37 -0.03 -0.03 -0.75 4.18 2.99 1ozuB1 ILE 312 HB -0.27 -0.10 -0.02 -0.04 1.89 1.46 1ozuB1 ILE 312 HG12 -0.19 0.26 -0.04 -0.04 1.49 1.48 1ozuB1 ILE 312 HG13 -0.40 -0.07 -0.36 -0.04 1.21 0.34 1ozuB1 ILE 312 HG23 -0.04 0.03 0.17 -0.04 0.93 1.05 1ozuB1 ILE 312 HD13 -0.45 -0.03 -0.17 -0.04 0.88 0.19 1ozuB1 ILE 313 H -0.15 0.23 0.07 -0.55 8.25 7.85 1ozuB1 ILE 313 HA -0.17 0.01 0.55 -0.75 4.18 3.82 1ozuB1 ILE 313 HB -0.08 0.00 0.08 -0.04 1.89 1.85 1ozuB1 ILE 313 HG12 -0.10 0.06 0.05 -0.04 1.49 1.47 1ozuB1 ILE 313 HG13 -0.06 0.05 0.03 -0.04 1.21 1.19 1ozuB1 ILE 313 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1ozuB1 ILE 313 HD13 -0.12 -0.03 -0.15 -0.04 0.88 0.53 1ozuB1 GLY 314 H -0.11 0.68 0.38 -0.55 8.43 8.83 1ozuB1 GLY 314 HA2 -0.06 -0.05 0.43 -0.51 4.01 3.82 1ozuB1 GLY 314 HA3 -0.07 0.05 0.60 -0.51 4.01 4.08 1ozuB1 ARG 315 H -0.18 0.47 -0.28 -0.55 8.46 7.92 1ozuB1 ARG 315 HA -0.11 0.06 0.51 -0.75 4.34 4.04 1ozuB1 ARG 315 HB2 -0.31 0.05 -0.03 -0.04 1.90 1.57 1ozuB1 ARG 315 HB3 -0.29 0.25 0.03 -0.04 1.80 1.74 1ozuB1 ARG 315 HG2 -0.30 0.07 -0.16 -0.04 1.67 1.24 1ozuB1 ARG 315 HG3 -0.34 0.03 -0.39 -0.04 1.67 0.93 1ozuB1 ARG 315 HD2 -1.24 -0.04 -0.17 -0.04 3.22 1.73 1ozuB1 ARG 315 HD3 -1.09 -0.00 -0.06 -0.04 3.22 2.03 1ozuB1 THR 316 H -0.06 0.55 -0.01 -0.55 8.28 8.20 1ozuB1 THR 316 HA -0.04 0.25 1.08 -0.75 4.39 4.93 1ozuB1 THR 316 HB 0.04 0.02 0.07 -0.04 4.32 4.40 1ozuB1 THR 316 HG23 -0.03 -0.03 -0.24 -0.04 1.22 0.88 1ozuB1 LEU 317 H -0.02 0.46 0.27 -0.55 8.37 8.53 1ozuB1 LEU 317 HA -0.03 0.22 0.89 -0.75 4.35 4.68 1ozuB1 LEU 317 HB2 0.04 0.01 -0.06 -0.04 1.64 1.59 1ozuB1 LEU 317 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 1ozuB1 LEU 317 HG -0.07 0.01 -0.33 -0.04 1.64 1.21 1ozuB1 LEU 317 HD13 -0.48 0.04 -0.22 -0.04 0.93 0.22 1ozuB1 LEU 317 HD23 0.15 -0.02 -0.25 -0.04 0.89 0.74 1ozuB1 VAL 318 H -0.01 0.68 0.32 -0.55 8.24 8.68 1ozuB1 VAL 318 HA -0.07 0.25 1.06 -0.75 4.13 4.61 1ozuB1 VAL 318 HB -0.02 -0.01 -0.00 -0.04 2.12 2.05 1ozuB1 VAL 318 HG13 -0.52 -0.01 -0.24 -0.04 0.97 0.15 1ozuB1 VAL 318 HG23 -0.27 0.00 -0.28 -0.04 0.95 0.37 1ozuB1 VAL 319 H -0.05 0.54 0.24 -0.55 8.24 8.42 1ozuB1 VAL 319 HA 0.16 0.34 0.97 -0.75 4.13 4.85 1ozuB1 VAL 319 HB 0.17 -0.03 -0.12 -0.04 2.12 2.09 1ozuB1 VAL 319 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 1ozuB1 VAL 319 HG23 -0.00 0.04 -0.16 -0.04 0.95 0.79 1ozuB1 HIS 320 H 0.17 0.68 0.16 -0.55 8.41 8.88 1ozuB1 HIS 320 HA 0.03 0.11 0.88 -0.75 4.63 4.89 1ozuB1 HIS 320 HB2 -0.03 -0.05 0.13 -0.04 3.26 3.28 1ozuB1 HIS 320 HB3 0.04 0.24 0.08 -0.04 3.20 3.51 1ozuB1 HIS 320 HD2 -0.40 0.03 -0.35 -0.04 6.97 6.21 1ozuB1 HIS 320 HE1 0.18 -0.02 -0.17 -0.04 7.75 7.69 1ozuB1 GLU 321 H 0.19 0.58 0.22 -0.55 8.60 9.05 1ozuB1 GLU 321 HA 0.19 -0.02 0.44 -0.75 4.29 4.14 1ozuB1 GLU 321 HB2 0.09 -0.08 0.17 -0.04 2.09 2.23 1ozuB1 GLU 321 HB3 0.11 0.02 0.26 -0.04 1.99 2.34 1ozuB1 GLU 321 HG2 0.07 0.06 -0.19 -0.04 2.34 2.24 1ozuB1 GLU 321 HG3 0.08 -0.01 0.05 -0.04 2.34 2.41 1ozuB1 LYS 322 H 0.11 0.64 0.08 -0.55 8.42 8.70 1ozuB1 LYS 322 HA -0.08 0.22 0.92 -0.75 4.32 4.62 1ozuB1 LYS 322 HB2 0.02 0.09 -0.03 -0.04 1.87 1.91 1ozuB1 LYS 322 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.78 1ozuB1 LYS 322 HG2 0.00 0.05 -0.15 -0.04 1.46 1.32 1ozuB1 LYS 322 HG3 0.04 -0.13 -0.23 -0.04 1.46 1.10 1ozuB1 LYS 322 HD2 0.02 0.11 -0.05 -0.04 1.69 1.72 1ozuB1 LYS 322 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 1ozuB1 LYS 322 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1ozuB1 LYS 322 HE3 0.02 -0.07 -0.05 -0.04 2.99 2.86 1ozuB1 ALA 323 H -0.07 0.08 0.10 -0.55 8.40 7.97 1ozuB1 ALA 323 HA -0.03 0.00 0.19 -0.75 4.34 3.75 1ozuB1 ALA 323 HB3 -0.04 0.01 -0.11 -0.04 1.41 1.23 1ozuB1 ASP 324 H 0.02 0.24 -0.12 -0.55 8.40 7.99 1ozuB1 ASP 324 HA 0.05 0.08 0.65 -0.75 4.63 4.66 1ozuB1 ASP 324 HB2 0.04 0.03 0.00 -0.04 2.71 2.74 1ozuB1 ASP 324 HB3 0.08 0.04 0.13 -0.04 2.70 2.91 1ozuB1 ASP 325 H 0.02 0.24 -0.07 -0.55 8.40 8.03 1ozuB1 ASP 325 HA 0.01 0.11 0.28 -0.75 4.63 4.28 1ozuB1 ASP 325 HB2 -0.00 0.00 -0.08 -0.04 2.71 2.60 1ozuB1 ASP 325 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 1ozuB1 ASN 339 HA 0.01 -0.03 0.19 -0.75 4.76 4.18 1ozuB1 ALA 340 H -0.01 0.20 0.10 -0.55 8.40 8.14 1ozuB1 ALA 340 HA -0.02 0.24 0.23 -0.75 4.34 4.03 1ozuB1 ALA 340 HB3 -0.35 -0.02 0.01 -0.04 1.41 1.02 1ozuB1 GLY 341 H 0.04 0.08 -0.32 -0.55 8.43 7.69 1ozuB1 GLY 341 HA2 0.08 0.02 0.24 -0.51 4.01 3.83 1ozuB1 GLY 341 HA3 0.08 0.02 0.40 -0.51 4.01 4.01 1ozuB1 SER 342 H 0.09 0.08 0.18 -0.55 8.46 8.26 1ozuB1 SER 342 HA 0.09 0.07 0.22 -0.75 4.49 4.12 1ozuB1 SER 342 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 1ozuB1 SER 342 HB3 0.05 -0.00 0.12 -0.04 3.93 4.05 1ozuB1 ARG 343 H 0.00 0.13 0.09 -0.55 8.46 8.12 1ozuB1 ARG 343 HA -0.31 0.19 0.67 -0.75 4.34 4.14 1ozuB1 ARG 343 HB2 -0.09 -0.10 0.12 -0.04 1.90 1.79 1ozuB1 ARG 343 HB3 -0.21 0.05 -0.02 -0.04 1.80 1.58 1ozuB1 ARG 343 HG2 -0.38 0.07 -0.13 -0.04 1.67 1.19 1ozuB1 ARG 343 HG3 -0.01 -0.06 -0.07 -0.04 1.67 1.49 1ozuB1 ARG 343 HD2 -0.08 -0.04 -0.18 -0.04 3.22 2.88 1ozuB1 ARG 343 HD3 -0.28 0.04 -0.07 -0.04 3.22 2.87 1ozuB1 LEU 344 H -0.08 0.53 0.26 -0.55 8.37 8.53 1ozuB1 LEU 344 HA -0.03 -0.04 0.32 -0.75 4.35 3.86 1ozuB1 LEU 344 HB2 -0.05 0.13 -0.07 -0.04 1.64 1.61 1ozuB1 LEU 344 HB3 -0.04 -0.08 -0.08 -0.04 1.64 1.40 1ozuB1 LEU 344 HG 0.03 0.02 -0.22 -0.04 1.64 1.43 1ozuB1 LEU 344 HD13 -0.03 0.03 -0.20 -0.04 0.93 0.69 1ozuB1 LEU 344 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.75 1ozuB1 ALA 345 H -0.08 0.41 0.08 -0.55 8.40 8.26 1ozuB1 ALA 345 HA -0.04 0.18 0.33 -0.75 4.34 4.05 1ozuB1 ALA 345 HB3 -0.03 -0.00 -0.35 -0.04 1.41 0.98 1ozuB1 CYS 346 H -0.03 0.66 0.39 -0.55 8.50 8.97 1ozuB1 CYS 346 HA -0.03 0.32 0.83 -0.75 4.58 4.95 1ozuB1 CYS 346 HB2 -0.05 0.06 0.04 -0.04 2.97 2.98 1ozuB1 CYS 346 HB3 -0.09 -0.01 -0.15 -0.04 2.97 2.67 1ozuB1 GLY 347 H -0.01 0.52 0.32 -0.55 8.43 8.71 1ozuB1 GLY 347 HA2 -0.01 0.02 0.48 -0.51 4.01 3.99 1ozuB1 GLY 347 HA3 -0.00 0.27 0.42 -0.51 4.01 4.19 1ozuB1 VAL 348 H -0.01 0.12 0.17 -0.55 8.24 7.96 1ozuB1 VAL 348 HA -0.03 0.30 0.73 -0.75 4.13 4.37 1ozuB1 VAL 348 HB -0.02 -0.06 0.09 -0.04 2.12 2.08 1ozuB1 VAL 348 HG13 -0.04 0.04 -0.10 -0.04 0.97 0.84 1ozuB1 VAL 348 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.76 1ozuB1 ILE 349 H -0.08 0.69 0.31 -0.55 8.25 8.61 1ozuB1 ILE 349 HA -0.05 0.13 0.59 -0.75 4.18 4.09 1ozuB1 ILE 349 HB -0.21 0.08 0.23 -0.04 1.89 1.96 1ozuB1 ILE 349 HG12 -0.08 -0.05 -0.19 -0.04 1.49 1.13 1ozuB1 ILE 349 HG13 -0.09 0.00 -0.08 -0.04 1.21 1.00 1ozuB1 ILE 349 HG23 -0.42 -0.02 -0.25 -0.04 0.93 0.20 1ozuB1 ILE 349 HD13 -0.31 0.02 -0.24 -0.04 0.88 0.30 1ozuB1 GLY 350 H -0.03 0.72 0.46 -0.55 8.43 9.02 1ozuB1 GLY 350 HA2 -0.05 0.11 0.88 -0.51 4.01 4.44 1ozuB1 GLY 350 HA3 -0.03 0.05 0.33 -0.51 4.01 3.85 1ozuB1 ILE 351 H -0.03 0.12 0.22 -0.55 8.25 8.01 1ozuB1 ILE 351 HA -0.02 0.16 0.72 -0.75 4.18 4.28 1ozuB1 ILE 351 HB -0.01 -0.02 0.19 -0.04 1.89 2.01 1ozuB1 ILE 351 HG12 -0.03 0.10 0.10 -0.04 1.49 1.62 1ozuB1 ILE 351 HG13 -0.03 -0.05 0.12 -0.04 1.21 1.21 1ozuB1 ILE 351 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.85 1ozuB1 ILE 351 HD13 -0.02 0.00 0.06 -0.04 0.88 0.89 1ozuB1 ALA 352 H 0.00 0.64 0.36 -0.55 8.40 8.86 1ozuB1 ALA 352 HA 0.00 0.19 0.87 -0.75 4.34 4.65 1ozuB1 ALA 352 HB3 0.01 -0.02 -0.26 -0.04 1.41 1.10 1ozuB1 GLN 353 H 0.02 0.33 0.14 -0.55 8.47 8.41 1ozuB1 GLN 353 HA 0.02 0.19 0.40 -0.75 4.36 4.21 1ozuB1 GLN 353 HB2 0.04 -0.03 -0.22 -0.04 2.15 1.91 1ozuB1 GLN 353 HB3 0.04 -0.05 0.07 -0.04 2.02 2.03 1ozuB1 GLN 353 HG2 0.03 0.09 0.11 -0.04 2.40 2.59 1ozuB1 GLN 353 HG3 0.05 0.02 -0.05 -0.04 2.39 2.36 1ozuB1 GLN 353 HE21 0.03 0.00 0.02 -0.04 6.97 6.98 1ozuB1 GLN 353 HE22 0.02 0.01 0.05 -0.04 7.69 7.74