============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 26 1.000 19.953 7.397 -1.505 -99.200 -91.000 HIS 35 0.900 29.876 -1.688 -7.091 -99.200 -91.000 PHE 47 1.000 12.359 -2.199 -11.004 -99.200 -91.000 HIS 53 0.900 10.431 -7.295 -3.160 -99.200 -91.000 TYR 55 0.840 8.599 0.265 5.375 -99.200 -91.000 HIS 62 0.900 15.577 4.558 9.337 -99.200 -91.000 PHE 63 1.000 13.503 4.248 0.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z1dA3 ALA 202 H 0.01 -0.01 0.09 -0.55 8.40 7.95 1z1dA3 ALA 202 HA 0.02 -0.03 0.19 -0.75 4.34 3.77 1z1dA3 ALA 202 HB3 0.01 -0.04 0.05 -0.04 1.41 1.39 1z1dA3 ASN 203 H 0.02 0.03 0.09 -0.55 8.53 8.12 1z1dA3 ASN 203 HA 0.03 0.12 0.53 -0.75 4.76 4.68 1z1dA3 ASN 203 HB2 0.01 0.05 0.11 -0.04 2.88 3.00 1z1dA3 ASN 203 HB3 0.01 0.02 0.09 -0.04 2.79 2.88 1z1dA3 ASN 203 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1z1dA3 ASN 203 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 1z1dA3 GLY 204 H 0.06 0.15 0.16 -0.55 8.43 8.26 1z1dA3 GLY 204 HA2 0.06 0.23 0.84 -0.51 4.01 4.62 1z1dA3 GLY 204 HA3 0.08 0.06 0.33 -0.51 4.01 3.97 1z1dA3 LEU 205 H 0.06 0.06 -0.07 -0.55 8.37 7.87 1z1dA3 LEU 205 HA 0.16 0.18 0.88 -0.75 4.35 4.81 1z1dA3 LEU 205 HB2 0.05 0.01 -0.01 -0.04 1.64 1.64 1z1dA3 LEU 205 HB3 0.10 -0.03 -0.02 -0.04 1.64 1.65 1z1dA3 LEU 205 HG 0.08 -0.11 -0.05 -0.04 1.64 1.52 1z1dA3 LEU 205 HD13 0.01 0.03 -0.06 -0.04 0.93 0.86 1z1dA3 LEU 205 HD23 0.28 0.05 -0.15 -0.04 0.89 1.03 1z1dA3 THR 206 H 0.03 0.13 0.13 -0.55 8.28 8.03 1z1dA3 THR 206 HA 0.01 0.19 0.46 -0.75 4.39 4.29 1z1dA3 THR 206 HB -0.01 -0.24 0.02 -0.04 4.32 4.05 1z1dA3 THR 206 HG23 -0.02 0.04 0.06 -0.04 1.22 1.26 1z1dA3 VAL 207 H 0.00 0.23 0.17 -0.55 8.24 8.10 1z1dA3 VAL 207 HA 0.01 0.14 0.38 -0.75 4.13 3.90 1z1dA3 VAL 207 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 1z1dA3 VAL 207 HG13 0.01 0.03 -0.06 -0.04 0.97 0.90 1z1dA3 VAL 207 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 1z1dA3 ALA 208 H 0.01 0.08 -0.20 -0.55 8.40 7.73 1z1dA3 ALA 208 HA 0.03 0.15 0.38 -0.75 4.34 4.14 1z1dA3 ALA 208 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 1z1dA3 GLN 209 H 0.00 0.07 -0.30 -0.55 8.47 7.70 1z1dA3 GLN 209 HA -0.00 0.09 0.48 -0.75 4.36 4.17 1z1dA3 GLN 209 HB2 0.04 0.02 0.09 -0.04 2.15 2.26 1z1dA3 GLN 209 HB3 0.07 0.05 0.02 -0.04 2.02 2.13 1z1dA3 GLN 209 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 1z1dA3 GLN 209 HG3 -0.03 -0.07 0.03 -0.04 2.39 2.28 1z1dA3 GLN 209 HE21 -0.11 -0.12 0.08 -0.04 6.97 6.78 1z1dA3 GLN 209 HE22 -0.45 0.11 0.04 -0.04 7.69 7.35 1z1dA3 ASN 210 H 0.01 0.57 -0.23 -0.55 8.53 8.33 1z1dA3 ASN 210 HA -0.00 0.02 0.34 -0.75 4.76 4.37 1z1dA3 ASN 210 HB2 0.01 0.03 0.08 -0.04 2.88 2.96 1z1dA3 ASN 210 HB3 0.00 0.04 -0.09 -0.04 2.79 2.70 1z1dA3 ASN 210 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.94 1z1dA3 ASN 210 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 1z1dA3 GLN 211 H 0.01 0.39 -0.41 -0.55 8.47 7.91 1z1dA3 GLN 211 HA 0.00 0.06 0.37 -0.75 4.36 4.04 1z1dA3 GLN 211 HB2 0.01 0.21 0.14 -0.04 2.15 2.47 1z1dA3 GLN 211 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 1z1dA3 GLN 211 HG2 0.02 -0.00 0.00 -0.04 2.40 2.38 1z1dA3 GLN 211 HG3 0.02 0.05 0.03 -0.04 2.39 2.44 1z1dA3 GLN 211 HE21 0.03 0.31 -0.40 -0.04 6.97 6.87 1z1dA3 GLN 211 HE22 0.06 -0.08 -0.13 -0.04 7.69 7.49 1z1dA3 VAL 212 H -0.01 0.25 -0.29 -0.55 8.24 7.64 1z1dA3 VAL 212 HA -0.04 0.05 0.35 -0.75 4.13 3.73 1z1dA3 VAL 212 HB -0.02 0.10 0.10 -0.04 2.12 2.27 1z1dA3 VAL 212 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 1z1dA3 VAL 212 HG23 -0.06 0.05 0.06 -0.04 0.95 0.96 1z1dA3 LEU 213 H -0.00 0.58 -0.14 -0.55 8.37 8.27 1z1dA3 LEU 213 HA 0.01 0.01 0.30 -0.75 4.35 3.92 1z1dA3 LEU 213 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 1z1dA3 LEU 213 HB3 -0.02 0.07 0.08 -0.04 1.64 1.73 1z1dA3 LEU 213 HG -0.03 0.02 -0.22 -0.04 1.64 1.37 1z1dA3 LEU 213 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1z1dA3 LEU 213 HD23 -0.17 -0.00 -0.07 -0.04 0.89 0.61 1z1dA3 ASN 214 H -0.01 0.64 -0.18 -0.55 8.53 8.43 1z1dA3 ASN 214 HA -0.01 0.02 0.34 -0.75 4.76 4.36 1z1dA3 ASN 214 HB2 -0.01 0.01 0.07 -0.04 2.88 2.91 1z1dA3 ASN 214 HB3 -0.01 0.06 0.05 -0.04 2.79 2.85 1z1dA3 ASN 214 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1z1dA3 ASN 214 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 1z1dA3 LEU 215 H -0.01 0.49 -0.32 -0.55 8.37 7.98 1z1dA3 LEU 215 HA -0.01 0.02 0.27 -0.75 4.35 3.88 1z1dA3 LEU 215 HB2 -0.02 0.23 0.21 -0.04 1.64 2.02 1z1dA3 LEU 215 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 1z1dA3 LEU 215 HG -0.03 -0.08 -0.06 -0.04 1.64 1.43 1z1dA3 LEU 215 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1z1dA3 LEU 215 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 1z1dA3 ILE 216 H -0.01 0.40 -0.25 -0.55 8.25 7.84 1z1dA3 ILE 216 HA -0.01 0.04 0.32 -0.75 4.18 3.78 1z1dA3 ILE 216 HB 0.02 0.06 0.10 -0.04 1.89 2.03 1z1dA3 ILE 216 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.38 1z1dA3 ILE 216 HG13 -0.01 0.27 0.10 -0.04 1.21 1.53 1z1dA3 ILE 216 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.85 1z1dA3 ILE 216 HD13 0.02 -0.05 -0.10 -0.04 0.88 0.71 1z1dA3 LYS 217 H 0.01 0.36 -0.09 -0.55 8.42 8.14 1z1dA3 LYS 217 HA 0.02 0.10 0.50 -0.75 4.32 4.18 1z1dA3 LYS 217 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 1z1dA3 LYS 217 HB3 0.03 -0.02 0.11 -0.04 1.79 1.86 1z1dA3 LYS 217 HG2 0.00 -0.08 -0.12 -0.04 1.46 1.22 1z1dA3 LYS 217 HG3 0.00 0.09 0.17 -0.04 1.46 1.69 1z1dA3 LYS 217 HD2 -0.00 -0.15 -0.06 -0.04 1.69 1.44 1z1dA3 LYS 217 HD3 0.00 0.08 -0.28 -0.04 1.68 1.44 1z1dA3 LYS 217 HE2 0.01 0.06 0.02 -0.04 2.99 3.04 1z1dA3 LYS 217 HE3 0.00 0.18 0.01 -0.04 2.99 3.13 1z1dA3 ALA 218 H 0.00 0.43 -0.40 -0.55 8.40 7.89 1z1dA3 ALA 218 HA 0.00 0.13 0.80 -0.75 4.34 4.51 1z1dA3 ALA 218 HB3 -0.00 -0.04 0.06 -0.04 1.41 1.39 1z1dA3 CYS 219 H 0.00 0.26 -0.52 -0.55 8.50 7.70 1z1dA3 CYS 219 HA -0.00 0.10 0.80 -0.75 4.58 4.72 1z1dA3 CYS 219 HB2 -0.01 0.28 0.17 -0.04 2.97 3.36 1z1dA3 CYS 219 HB3 -0.01 0.06 0.22 -0.04 2.97 3.20 1z1dA3 PRO 220 HA 0.00 0.12 0.45 -0.51 4.44 4.51 1z1dA3 PRO 220 HB2 0.00 -0.04 0.23 -0.04 2.28 2.44 1z1dA3 PRO 220 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1z1dA3 PRO 220 HG2 -0.00 -0.03 0.12 -0.04 2.03 2.07 1z1dA3 PRO 220 HG3 0.00 0.01 0.11 -0.04 2.03 2.12 1z1dA3 PRO 220 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 1z1dA3 PRO 220 HD3 -0.00 0.38 0.27 -0.04 3.65 4.26 1z1dA3 ARG 221 H 0.00 0.74 0.05 -0.55 8.46 8.70 1z1dA3 ARG 221 HA 0.00 0.20 0.91 -0.75 4.34 4.70 1z1dA3 ARG 221 HB2 -0.01 0.33 0.12 -0.04 1.90 2.31 1z1dA3 ARG 221 HB3 -0.01 -0.24 0.03 -0.04 1.80 1.54 1z1dA3 ARG 221 HG2 -0.00 0.12 -0.47 -0.04 1.67 1.28 1z1dA3 ARG 221 HG3 -0.01 0.08 -0.09 -0.04 1.67 1.60 1z1dA3 ARG 221 HD2 -0.00 0.02 0.04 -0.04 3.22 3.24 1z1dA3 ARG 221 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1z1dA3 PRO 222 HA 0.02 0.13 0.40 -0.51 4.44 4.48 1z1dA3 PRO 222 HB2 0.03 -0.01 -0.01 -0.04 2.28 2.25 1z1dA3 PRO 222 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1z1dA3 PRO 222 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1z1dA3 PRO 222 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1z1dA3 PRO 222 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1z1dA3 PRO 222 HD3 0.01 0.25 0.23 -0.04 3.65 4.09 1z1dA3 GLU 223 H 0.02 0.05 -0.23 -0.55 8.60 7.89 1z1dA3 GLU 223 HA 0.13 0.21 0.72 -0.75 4.29 4.59 1z1dA3 GLU 223 HB2 -0.10 -0.06 -0.17 -0.04 2.09 1.72 1z1dA3 GLU 223 HB3 0.27 -0.01 0.03 -0.04 1.99 2.24 1z1dA3 GLU 223 HG2 0.09 -0.01 -0.04 -0.04 2.34 2.33 1z1dA3 GLU 223 HG3 0.06 -0.02 -0.09 -0.04 2.34 2.26 1z1dA3 GLY 224 H -0.01 -0.04 -0.42 -0.55 8.43 7.41 1z1dA3 GLY 224 HA2 -0.01 0.25 0.41 -0.51 4.01 4.15 1z1dA3 GLY 224 HA3 -0.03 0.14 0.88 -0.51 4.01 4.50 1z1dA3 LEU 225 H -0.08 0.40 -0.00 -0.55 8.37 8.13 1z1dA3 LEU 225 HA -0.05 -0.02 0.52 -0.75 4.35 4.04 1z1dA3 LEU 225 HB2 -0.03 0.19 -0.33 -0.04 1.64 1.44 1z1dA3 LEU 225 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 1z1dA3 LEU 225 HG -0.05 -0.07 -0.20 -0.04 1.64 1.28 1z1dA3 LEU 225 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.85 1z1dA3 LEU 225 HD23 -0.04 0.04 -0.24 -0.04 0.89 0.61 1z1dA3 ASN 226 H -0.07 0.10 0.05 -0.55 8.53 8.07 1z1dA3 ASN 226 HA -0.03 0.21 0.69 -0.75 4.76 4.88 1z1dA3 ASN 226 HB2 -0.01 -0.08 0.05 -0.04 2.88 2.80 1z1dA3 ASN 226 HB3 0.04 -0.10 0.08 -0.04 2.79 2.78 1z1dA3 ASN 226 HD21 0.05 -0.09 -0.11 -0.04 7.03 6.83 1z1dA3 ASN 226 HD22 0.05 0.08 -0.06 -0.04 7.74 7.76 1z1dA3 PHE 227 H 0.21 0.68 0.39 -0.55 8.34 9.07 1z1dA3 PHE 227 HA -0.05 0.13 0.46 -0.75 4.62 4.41 1z1dA3 PHE 227 HB2 0.02 0.17 0.27 -0.04 3.15 3.56 1z1dA3 PHE 227 HB3 0.01 -0.10 0.18 -0.04 3.06 3.11 1z1dA3 PHE 227 HD2 -0.10 0.02 -0.11 -0.04 7.28 7.05 1z1dA3 PHE 227 HE2 -0.08 -0.00 -0.11 -0.04 7.38 7.15 1z1dA3 PHE 227 HZ -0.05 0.07 0.01 -0.04 7.32 7.31 1z1dA3 GLN 228 H 0.16 0.10 -0.06 -0.55 8.47 8.12 1z1dA3 GLN 228 HA 0.06 0.12 0.40 -0.75 4.36 4.19 1z1dA3 GLN 228 HB2 0.05 0.09 0.04 -0.04 2.15 2.28 1z1dA3 GLN 228 HB3 0.10 -0.01 0.07 -0.04 2.02 2.14 1z1dA3 GLN 228 HG2 0.05 0.02 -0.03 -0.04 2.40 2.40 1z1dA3 GLN 228 HG3 0.03 -0.19 -0.08 -0.04 2.39 2.12 1z1dA3 GLN 228 HE21 0.00 -0.08 -0.13 -0.04 6.97 6.73 1z1dA3 GLN 228 HE22 0.01 0.07 -0.12 -0.04 7.69 7.60 1z1dA3 ASP 229 H -0.01 -0.00 -0.67 -0.55 8.40 7.18 1z1dA3 ASP 229 HA -0.03 0.14 0.48 -0.75 4.63 4.47 1z1dA3 ASP 229 HB2 -0.03 -0.16 0.09 -0.04 2.71 2.57 1z1dA3 ASP 229 HB3 -0.04 0.12 -0.08 -0.04 2.70 2.66 1z1dA3 LEU 230 H -0.11 0.53 -0.14 -0.55 8.37 8.11 1z1dA3 LEU 230 HA -0.11 0.07 0.35 -0.75 4.35 3.91 1z1dA3 LEU 230 HB2 -0.34 0.10 0.20 -0.04 1.64 1.56 1z1dA3 LEU 230 HB3 -0.26 -0.05 -0.04 -0.04 1.64 1.26 1z1dA3 LEU 230 HG -0.09 0.11 -0.12 -0.04 1.64 1.49 1z1dA3 LEU 230 HD13 -0.14 -0.03 -0.09 -0.04 0.93 0.62 1z1dA3 LEU 230 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1z1dA3 LYS 231 H -0.25 0.44 -0.18 -0.55 8.42 7.88 1z1dA3 LYS 231 HA -0.18 0.12 0.28 -0.75 4.32 3.80 1z1dA3 LYS 231 HB2 -0.11 0.03 -0.00 -0.04 1.87 1.75 1z1dA3 LYS 231 HB3 -0.27 -0.06 0.03 -0.04 1.79 1.46 1z1dA3 LYS 231 HG2 -0.12 0.03 0.06 -0.04 1.46 1.40 1z1dA3 LYS 231 HG3 -0.06 0.11 -0.21 -0.04 1.46 1.26 1z1dA3 LYS 231 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1z1dA3 LYS 231 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 1z1dA3 LYS 231 HE2 0.05 -0.12 0.04 -0.04 2.99 2.92 1z1dA3 LYS 231 HE3 0.01 0.07 -0.01 -0.04 2.99 3.02 1z1dA3 ASN 232 H -0.08 0.12 -0.78 -0.55 8.53 7.25 1z1dA3 ASN 232 HA -0.03 0.06 0.46 -0.75 4.76 4.49 1z1dA3 ASN 232 HB2 -0.03 0.09 0.12 -0.04 2.88 3.02 1z1dA3 ASN 232 HB3 -0.03 0.11 0.09 -0.04 2.79 2.92 1z1dA3 ASN 232 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.93 1z1dA3 ASN 232 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 1z1dA3 GLN 233 H -0.06 0.37 -0.20 -0.55 8.47 8.03 1z1dA3 GLN 233 HA -0.02 0.09 0.60 -0.75 4.36 4.27 1z1dA3 GLN 233 HB2 -0.05 0.06 0.15 -0.04 2.15 2.27 1z1dA3 GLN 233 HB3 -0.03 -0.04 -0.00 -0.04 2.02 1.91 1z1dA3 GLN 233 HG2 -0.03 0.07 -0.00 -0.04 2.40 2.39 1z1dA3 GLN 233 HG3 -0.03 -0.00 -0.03 -0.04 2.39 2.29 1z1dA3 GLN 233 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1z1dA3 GLN 233 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.63 1z1dA3 LEU 234 H -0.09 0.73 -0.03 -0.55 8.37 8.44 1z1dA3 LEU 234 HA -0.03 0.11 0.74 -0.75 4.35 4.41 1z1dA3 LEU 234 HB2 -0.17 0.04 0.13 -0.04 1.64 1.60 1z1dA3 LEU 234 HB3 -0.27 -0.11 0.08 -0.04 1.64 1.30 1z1dA3 LEU 234 HG -0.08 0.04 -0.06 -0.04 1.64 1.50 1z1dA3 LEU 234 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.68 1z1dA3 LEU 234 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1z1dA3 LYS 235 H -0.00 0.42 -0.35 -0.55 8.42 7.93 1z1dA3 LYS 235 HA -0.04 0.24 0.34 -0.75 4.32 4.11 1z1dA3 LYS 235 HB2 0.03 -0.06 0.01 -0.04 1.87 1.82 1z1dA3 LYS 235 HB3 0.00 -0.04 0.06 -0.04 1.79 1.78 1z1dA3 LYS 235 HG2 -0.01 0.08 0.02 -0.04 1.46 1.50 1z1dA3 LYS 235 HG3 -0.00 0.11 -0.06 -0.04 1.46 1.47 1z1dA3 LYS 235 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 1z1dA3 LYS 235 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.60 1z1dA3 LYS 235 HE2 -0.00 0.05 0.08 -0.04 2.99 3.08 1z1dA3 LYS 235 HE3 -0.00 -0.09 0.04 -0.04 2.99 2.89 1z1dA3 HIS 236 H 0.06 0.06 -0.41 -0.55 8.41 7.57 1z1dA3 HIS 236 HA -0.02 0.16 0.58 -0.75 4.63 4.60 1z1dA3 HIS 236 HB2 -0.02 -0.01 0.11 -0.04 3.26 3.30 1z1dA3 HIS 236 HB3 -0.02 0.01 0.02 -0.04 3.20 3.17 1z1dA3 HIS 236 HD2 -0.02 -0.03 -0.07 -0.04 6.97 6.80 1z1dA3 HIS 236 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.66 1z1dA3 MET 237 H -0.23 0.54 -0.50 -0.55 8.47 7.74 1z1dA3 MET 237 HA -0.19 0.06 0.88 -0.75 4.52 4.52 1z1dA3 MET 237 HB2 -0.32 0.17 0.09 -0.04 2.15 2.05 1z1dA3 MET 237 HB3 -0.20 -0.02 -0.09 -0.04 2.03 1.68 1z1dA3 MET 237 HG2 -0.53 -0.00 -0.14 -0.04 2.63 1.91 1z1dA3 MET 237 HG3 -0.23 -0.00 -0.06 -0.04 2.56 2.23 1z1dA3 MET 237 HE3 -0.06 -0.00 -0.10 -0.04 2.10 1.90 1z1dA3 SER 238 H -0.07 0.09 0.13 -0.55 8.46 8.06 1z1dA3 SER 238 HA -0.04 0.22 0.53 -0.75 4.49 4.45 1z1dA3 SER 238 HB2 -0.02 -0.31 0.03 -0.04 3.95 3.61 1z1dA3 SER 238 HB3 -0.02 0.12 0.13 -0.04 3.93 4.12 1z1dA3 VAL 239 H -0.01 0.23 0.18 -0.55 8.24 8.10 1z1dA3 VAL 239 HA -0.03 0.14 0.40 -0.75 4.13 3.88 1z1dA3 VAL 239 HB 0.05 -0.04 0.12 -0.04 2.12 2.22 1z1dA3 VAL 239 HG13 0.23 0.01 -0.06 -0.04 0.97 1.11 1z1dA3 VAL 239 HG23 0.02 0.04 0.08 -0.04 0.95 1.05 1z1dA3 SER 240 H 0.02 0.11 -0.11 -0.55 8.46 7.94 1z1dA3 SER 240 HA 0.05 0.12 0.38 -0.75 4.49 4.29 1z1dA3 SER 240 HB2 0.01 0.05 -0.03 -0.04 3.95 3.93 1z1dA3 SER 240 HB3 0.02 0.09 0.06 -0.04 3.93 4.06 1z1dA3 SER 241 H -0.01 0.03 -0.31 -0.55 8.46 7.62 1z1dA3 SER 241 HA -0.02 0.07 0.36 -0.75 4.49 4.14 1z1dA3 SER 241 HB2 -0.06 0.13 0.09 -0.04 3.95 4.07 1z1dA3 SER 241 HB3 -0.05 0.02 0.05 -0.04 3.93 3.91 1z1dA3 ILE 242 H -0.05 0.62 -0.23 -0.55 8.25 8.03 1z1dA3 ILE 242 HA -0.10 0.01 0.38 -0.75 4.18 3.71 1z1dA3 ILE 242 HB -0.25 0.11 0.12 -0.04 1.89 1.83 1z1dA3 ILE 242 HG12 -0.17 0.17 -0.15 -0.04 1.49 1.30 1z1dA3 ILE 242 HG13 -0.28 0.03 -0.15 -0.04 1.21 0.76 1z1dA3 ILE 242 HG23 -0.56 -0.01 -0.12 -0.04 0.93 0.20 1z1dA3 ILE 242 HD13 -0.19 -0.01 -0.08 -0.04 0.88 0.56 1z1dA3 LYS 243 H 0.13 0.57 -0.16 -0.55 8.42 8.41 1z1dA3 LYS 243 HA 0.30 0.02 0.40 -0.75 4.32 4.29 1z1dA3 LYS 243 HB2 0.24 0.03 0.11 -0.04 1.87 2.21 1z1dA3 LYS 243 HB3 0.09 0.10 0.15 -0.04 1.79 2.09 1z1dA3 LYS 243 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1z1dA3 LYS 243 HG3 0.02 -0.01 -0.12 -0.04 1.46 1.31 1z1dA3 LYS 243 HD2 -0.28 -0.01 0.02 -0.04 1.69 1.37 1z1dA3 LYS 243 HD3 -0.15 0.00 -0.01 -0.04 1.68 1.49 1z1dA3 LYS 243 HE2 0.01 -0.06 0.14 -0.04 2.99 3.03 1z1dA3 LYS 243 HE3 -0.17 0.04 0.00 -0.04 2.99 2.82 1z1dA3 GLN 244 H 0.04 0.52 -0.19 -0.55 8.47 8.30 1z1dA3 GLN 244 HA 0.04 0.05 0.44 -0.75 4.36 4.14 1z1dA3 GLN 244 HB2 -0.00 0.08 0.16 -0.04 2.15 2.35 1z1dA3 GLN 244 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 1z1dA3 GLN 244 HG2 0.02 -0.02 0.02 -0.04 2.40 2.37 1z1dA3 GLN 244 HG3 0.02 0.26 0.08 -0.04 2.39 2.71 1z1dA3 GLN 244 HE21 -0.01 -0.02 -0.09 -0.04 6.97 6.82 1z1dA3 GLN 244 HE22 0.01 -0.02 -0.16 -0.04 7.69 7.48 1z1dA3 ALA 245 H 0.01 0.64 -0.10 -0.55 8.40 8.39 1z1dA3 ALA 245 HA 0.06 -0.00 0.46 -0.75 4.34 4.11 1z1dA3 ALA 245 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1z1dA3 VAL 246 H -0.00 0.83 -0.02 -0.55 8.24 8.49 1z1dA3 VAL 246 HA -0.06 -0.01 0.33 -0.75 4.13 3.64 1z1dA3 VAL 246 HB -0.04 0.11 0.15 -0.04 2.12 2.30 1z1dA3 VAL 246 HG13 -0.77 -0.01 -0.16 -0.04 0.97 -0.01 1z1dA3 VAL 246 HG23 -0.13 0.00 -0.00 -0.04 0.95 0.78 1z1dA3 ASP 247 H 0.04 0.48 -0.38 -0.55 8.40 7.98 1z1dA3 ASP 247 HA 0.07 0.04 0.44 -0.75 4.63 4.42 1z1dA3 ASP 247 HB2 0.05 0.13 0.15 -0.04 2.71 3.00 1z1dA3 ASP 247 HB3 0.10 0.10 0.16 -0.04 2.70 3.02 1z1dA3 PHE 248 H 0.20 0.52 -0.14 -0.55 8.34 8.37 1z1dA3 PHE 248 HA 0.03 0.06 0.51 -0.75 4.62 4.47 1z1dA3 PHE 248 HB2 0.02 0.11 0.18 -0.04 3.15 3.42 1z1dA3 PHE 248 HB3 0.02 0.03 0.15 -0.04 3.06 3.22 1z1dA3 PHE 248 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.24 1z1dA3 PHE 248 HE2 0.03 0.03 0.00 -0.04 7.38 7.39 1z1dA3 PHE 248 HZ 0.02 0.04 0.01 -0.04 7.32 7.35 1z1dA3 LEU 249 H 0.15 0.73 -0.06 -0.55 8.37 8.64 1z1dA3 LEU 249 HA 0.11 0.04 0.40 -0.75 4.35 4.15 1z1dA3 LEU 249 HB2 0.08 0.12 0.06 -0.04 1.64 1.87 1z1dA3 LEU 249 HB3 0.13 -0.07 0.01 -0.04 1.64 1.67 1z1dA3 LEU 249 HG 0.11 0.32 0.00 -0.04 1.64 2.03 1z1dA3 LEU 249 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 1z1dA3 LEU 249 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 1z1dA3 SER 250 H 0.08 0.34 -0.51 -0.55 8.46 7.83 1z1dA3 SER 250 HA 0.13 0.17 0.74 -0.75 4.49 4.77 1z1dA3 SER 250 HB2 0.13 0.13 0.19 -0.04 3.95 4.36 1z1dA3 SER 250 HB3 0.18 -0.05 0.12 -0.04 3.93 4.13 1z1dA3 ASN 251 H -0.03 0.34 -0.13 -0.55 8.53 8.16 1z1dA3 ASN 251 HA -0.05 0.05 0.52 -0.75 4.76 4.52 1z1dA3 ASN 251 HB2 -0.13 0.04 0.31 -0.04 2.88 3.05 1z1dA3 ASN 251 HB3 -0.24 -0.02 0.02 -0.04 2.79 2.51 1z1dA3 ASN 251 HD21 0.05 0.31 0.03 -0.04 7.03 7.37 1z1dA3 ASN 251 HD22 0.05 -0.07 0.01 -0.04 7.74 7.68 1z1dA3 GLU 252 H -0.19 0.38 -0.30 -0.55 8.60 7.95 1z1dA3 GLU 252 HA -0.21 0.12 0.64 -0.75 4.29 4.09 1z1dA3 GLU 252 HB2 -0.23 0.12 0.10 -0.04 2.09 2.04 1z1dA3 GLU 252 HB3 0.09 -0.01 -0.00 -0.04 1.99 2.03 1z1dA3 GLU 252 HG2 -0.23 -0.00 0.00 -0.04 2.34 2.07 1z1dA3 GLU 252 HG3 0.02 -0.11 -0.01 -0.04 2.34 2.21 1z1dA3 GLY 253 H -0.12 0.20 -0.91 -0.55 8.43 7.05 1z1dA3 GLY 253 HA2 -0.08 0.09 0.31 -0.51 4.01 3.82 1z1dA3 GLY 253 HA3 -0.19 0.00 0.32 -0.51 4.01 3.64 1z1dA3 HIS 254 H 0.01 0.47 0.15 -0.55 8.41 8.49 1z1dA3 HIS 254 HA 0.05 0.26 0.95 -0.75 4.63 5.13 1z1dA3 HIS 254 HB2 0.04 -0.00 0.06 -0.04 3.26 3.32 1z1dA3 HIS 254 HB3 0.05 -0.11 -0.06 -0.04 3.20 3.02 1z1dA3 HIS 254 HD2 -0.02 -0.12 -0.07 -0.04 6.97 6.71 1z1dA3 HIS 254 HE1 0.00 -0.07 0.05 -0.04 7.75 7.69 1z1dA3 ILE 255 H 0.19 0.26 0.07 -0.55 8.25 8.21 1z1dA3 ILE 255 HA 0.26 0.31 1.01 -0.75 4.18 5.00 1z1dA3 ILE 255 HB 0.30 -0.05 -0.13 -0.04 1.89 1.96 1z1dA3 ILE 255 HG12 0.17 -0.11 -0.30 -0.04 1.49 1.22 1z1dA3 ILE 255 HG13 0.40 0.03 -0.38 -0.04 1.21 1.22 1z1dA3 ILE 255 HG23 0.14 -0.02 -0.25 -0.04 0.93 0.76 1z1dA3 ILE 255 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 1z1dA3 TYR 256 H 0.12 0.45 0.29 -0.55 8.29 8.60 1z1dA3 TYR 256 HA 0.00 0.09 0.59 -0.75 4.56 4.49 1z1dA3 TYR 256 HB2 -0.08 -0.01 0.08 -0.04 3.06 3.01 1z1dA3 TYR 256 HB3 0.00 0.08 -0.28 -0.04 2.98 2.75 1z1dA3 TYR 256 HD2 -0.03 0.06 -0.18 -0.04 7.15 6.96 1z1dA3 TYR 256 HE2 -0.01 0.03 -0.11 -0.04 6.85 6.72 1z1dA3 SER 257 H -0.39 0.14 0.11 -0.55 8.46 7.78 1z1dA3 SER 257 HA -0.95 0.15 0.62 -0.75 4.49 3.56 1z1dA3 SER 257 HB2 -0.22 -0.01 0.01 -0.04 3.95 3.69 1z1dA3 SER 257 HB3 -0.40 0.20 -0.01 -0.04 3.93 3.68 1z1dA3 THR 258 H -0.30 0.61 0.43 -0.55 8.28 8.47 1z1dA3 THR 258 HA -0.20 0.11 0.47 -0.75 4.39 4.02 1z1dA3 THR 258 HB -0.22 -0.07 0.02 -0.04 4.32 4.02 1z1dA3 THR 258 HG23 -0.14 0.01 -0.03 -0.04 1.22 1.02 1z1dA3 VAL 259 H -0.18 0.11 0.17 -0.55 8.24 7.80 1z1dA3 VAL 259 HA -0.09 0.25 0.78 -0.75 4.13 4.32 1z1dA3 VAL 259 HB -0.13 -0.01 0.18 -0.04 2.12 2.11 1z1dA3 VAL 259 HG13 -0.15 0.01 -0.18 -0.04 0.97 0.61 1z1dA3 VAL 259 HG23 -0.49 -0.02 -0.06 -0.04 0.95 0.34 1z1dA3 ASP 260 H -0.08 0.26 0.09 -0.55 8.40 8.12 1z1dA3 ASP 260 HA -0.02 0.18 0.47 -0.75 4.63 4.50 1z1dA3 ASP 260 HB2 -0.00 0.32 -0.18 -0.04 2.71 2.81 1z1dA3 ASP 260 HB3 0.09 -0.22 -0.02 -0.04 2.70 2.50 1z1dA3 ASP 261 H 0.01 0.21 0.15 -0.55 8.40 8.23 1z1dA3 ASP 261 HA 0.06 0.16 0.40 -0.75 4.63 4.51 1z1dA3 ASP 261 HB2 -0.00 -0.04 0.07 -0.04 2.71 2.70 1z1dA3 ASP 261 HB3 0.01 0.06 0.05 -0.04 2.70 2.77 1z1dA3 ASP 262 H 0.08 0.04 -0.12 -0.55 8.40 7.85 1z1dA3 ASP 262 HA 0.17 0.19 0.72 -0.75 4.63 4.95 1z1dA3 ASP 262 HB2 0.08 0.07 0.08 -0.04 2.71 2.90 1z1dA3 ASP 262 HB3 0.08 0.05 0.10 -0.04 2.70 2.89 1z1dA3 HIS 263 H 0.16 -0.03 -0.37 -0.55 8.41 7.63 1z1dA3 HIS 263 HA 0.07 0.08 0.59 -0.75 4.63 4.62 1z1dA3 HIS 263 HB2 0.00 -0.04 0.04 -0.04 3.26 3.22 1z1dA3 HIS 263 HB3 -0.06 -0.22 0.24 -0.04 3.20 3.12 1z1dA3 HIS 263 HD2 0.00 -0.04 -0.03 -0.04 6.97 6.85 1z1dA3 HIS 263 HE1 -0.04 0.17 0.04 -0.04 7.75 7.87 1z1dA3 PHE 264 H 0.18 0.22 0.23 -0.55 8.34 8.42 1z1dA3 PHE 264 HA -0.07 0.23 0.89 -0.75 4.62 4.92 1z1dA3 PHE 264 HB2 0.03 -0.01 0.03 -0.04 3.15 3.17 1z1dA3 PHE 264 HB3 -0.01 -0.00 -0.05 -0.04 3.06 2.96 1z1dA3 PHE 264 HD2 0.05 -0.06 -0.33 -0.04 7.28 6.90 1z1dA3 PHE 264 HE2 0.04 0.13 -0.09 -0.04 7.38 7.41 1z1dA3 PHE 264 HZ 0.04 -0.00 -0.07 -0.04 7.32 7.25 1z1dA3 LYS 265 H -0.06 0.31 0.28 -0.55 8.42 8.40 1z1dA3 LYS 265 HA 0.01 0.08 0.63 -0.75 4.32 4.29 1z1dA3 LYS 265 HB2 -0.10 0.01 -0.28 -0.04 1.87 1.45 1z1dA3 LYS 265 HB3 -0.27 -0.03 -0.03 -0.04 1.79 1.42 1z1dA3 LYS 265 HG2 0.03 0.10 -0.11 -0.04 1.46 1.44 1z1dA3 LYS 265 HG3 0.01 0.03 0.13 -0.04 1.46 1.58 1z1dA3 LYS 265 HD2 0.06 0.00 -0.03 -0.04 1.69 1.68 1z1dA3 LYS 265 HD3 0.03 -0.07 -0.06 -0.04 1.68 1.54 1z1dA3 LYS 265 HE2 0.04 0.04 -0.13 -0.04 2.99 2.89 1z1dA3 LYS 265 HE3 0.06 0.01 -0.05 -0.04 2.99 2.97 1z1dA3 SER 266 H 0.06 0.18 0.10 -0.55 8.46 8.25 1z1dA3 SER 266 HA 0.16 0.14 0.81 -0.75 4.49 4.84 1z1dA3 SER 266 HB2 0.06 0.07 0.10 -0.04 3.95 4.14 1z1dA3 SER 266 HB3 0.09 0.03 -0.03 -0.04 3.93 3.97 1z1dA3 THR 267 H 0.19 0.57 0.24 -0.55 8.28 8.74 1z1dA3 THR 267 HA 0.12 0.19 0.84 -0.75 4.39 4.79 1z1dA3 THR 267 HB 0.08 -0.13 0.18 -0.04 4.32 4.40 1z1dA3 THR 267 HG23 0.11 -0.00 -0.03 -0.04 1.22 1.26 1z1dA3 ASP 268 H 0.10 0.18 0.10 -0.55 8.40 8.23 1z1dA3 ASP 268 HA 0.07 0.11 0.57 -0.75 4.63 4.63 1z1dA3 ASP 268 HB2 0.04 -0.04 0.15 -0.04 2.71 2.82 1z1dA3 ASP 268 HB3 0.08 0.15 0.33 -0.04 2.70 3.22 1z1dA3 ALA 269 H 0.08 0.67 -0.18 -0.55 8.40 8.43 1z1dA3 ALA 269 HA -0.01 0.09 0.71 -0.75 4.34 4.37 1z1dA3 ALA 269 HB3 0.04 -0.00 -0.12 -0.04 1.41 1.28 1z1dA3 GLU 270 H -0.04 0.20 -0.04 -0.55 8.60 8.18 1z1dA3 GLU 270 HA -0.00 0.32 0.74 -0.75 4.29 4.60 1z1dA3 GLU 270 HB2 0.00 -0.02 -0.03 -0.04 2.09 2.00 1z1dA3 GLU 270 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 1z1dA3 GLU 270 HG2 0.02 0.10 -0.21 -0.04 2.34 2.21 1z1dA3 GLU 270 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23