============================================================================= 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 17.871 -8.189 1.471 -99.200 -91.000 HIS 35 0.900 29.324 -0.970 6.670 -99.200 -91.000 PHE 47 1.000 12.608 2.994 11.004 -99.200 -91.000 HIS 53 0.900 13.097 8.242 4.043 -99.200 -91.000 TYR 55 0.840 9.212 3.106 -5.234 -99.200 -91.000 HIS 62 0.900 14.204 -3.207 -9.783 -99.200 -91.000 PHE 63 1.000 14.659 -3.912 -1.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z1dA17 ALA 202 H 0.02 -0.01 0.00 -0.55 8.40 7.86 1z1dA17 ALA 202 HA 0.02 -0.00 0.19 -0.75 4.34 3.79 1z1dA17 ALA 202 HB3 0.02 -0.03 0.03 -0.04 1.41 1.39 1z1dA17 ASN 203 H 0.02 0.10 0.03 -0.55 8.53 8.13 1z1dA17 ASN 203 HA 0.04 0.19 0.74 -0.75 4.76 4.98 1z1dA17 ASN 203 HB2 0.02 0.04 0.06 -0.04 2.88 2.96 1z1dA17 ASN 203 HB3 0.01 -0.01 0.22 -0.04 2.79 2.98 1z1dA17 ASN 203 HD21 -0.00 0.06 0.06 -0.04 7.03 7.10 1z1dA17 ASN 203 HD22 -0.02 -0.06 -0.18 -0.04 7.74 7.45 1z1dA17 GLY 204 H 0.05 0.35 0.03 -0.55 8.43 8.32 1z1dA17 GLY 204 HA2 0.03 0.11 0.51 -0.51 4.01 4.14 1z1dA17 GLY 204 HA3 0.05 0.05 0.35 -0.51 4.01 3.95 1z1dA17 LEU 205 H 0.00 0.55 -0.52 -0.55 8.37 7.85 1z1dA17 LEU 205 HA -0.04 0.15 0.71 -0.75 4.35 4.41 1z1dA17 LEU 205 HB2 -0.04 -0.00 -0.15 -0.04 1.64 1.40 1z1dA17 LEU 205 HB3 -0.07 -0.09 0.01 -0.04 1.64 1.45 1z1dA17 LEU 205 HG 0.03 -0.01 -0.63 -0.04 1.64 0.99 1z1dA17 LEU 205 HD13 -0.24 0.01 -0.13 -0.04 0.93 0.53 1z1dA17 LEU 205 HD23 0.07 0.01 -0.00 -0.04 0.89 0.93 1z1dA17 THR 206 H -0.11 0.12 0.14 -0.55 8.28 7.89 1z1dA17 THR 206 HA -0.04 0.26 0.76 -0.75 4.39 4.61 1z1dA17 THR 206 HB -0.06 -0.11 0.11 -0.04 4.32 4.21 1z1dA17 THR 206 HG23 -0.07 0.05 0.01 -0.04 1.22 1.17 1z1dA17 VAL 207 H -0.03 0.26 0.19 -0.55 8.24 8.11 1z1dA17 VAL 207 HA -0.02 0.12 0.37 -0.75 4.13 3.85 1z1dA17 VAL 207 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 1z1dA17 VAL 207 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.91 1z1dA17 VAL 207 HG23 -0.01 0.03 0.09 -0.04 0.95 1.02 1z1dA17 ALA 208 H -0.03 0.07 -0.25 -0.55 8.40 7.64 1z1dA17 ALA 208 HA 0.01 0.14 0.36 -0.75 4.34 4.09 1z1dA17 ALA 208 HB3 -0.04 0.02 0.04 -0.04 1.41 1.40 1z1dA17 GLN 209 H -0.07 0.13 -0.28 -0.55 8.47 7.70 1z1dA17 GLN 209 HA -0.08 0.11 0.58 -0.75 4.36 4.21 1z1dA17 GLN 209 HB2 -0.11 0.03 0.13 -0.04 2.15 2.16 1z1dA17 GLN 209 HB3 -0.10 0.06 0.04 -0.04 2.02 1.98 1z1dA17 GLN 209 HG2 -0.13 0.02 0.03 -0.04 2.40 2.28 1z1dA17 GLN 209 HG3 -0.14 -0.09 0.02 -0.04 2.39 2.14 1z1dA17 GLN 209 HE21 -0.23 -0.17 0.10 -0.04 6.97 6.63 1z1dA17 GLN 209 HE22 -0.57 0.13 0.05 -0.04 7.69 7.26 1z1dA17 ASN 210 H -0.05 0.54 -0.09 -0.55 8.53 8.39 1z1dA17 ASN 210 HA -0.05 0.05 0.35 -0.75 4.76 4.36 1z1dA17 ASN 210 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.88 1z1dA17 ASN 210 HB3 -0.02 0.02 -0.06 -0.04 2.79 2.69 1z1dA17 ASN 210 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1z1dA17 ASN 210 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.62 1z1dA17 GLN 211 H -0.02 0.48 -0.36 -0.55 8.47 8.02 1z1dA17 GLN 211 HA -0.00 0.05 0.39 -0.75 4.36 4.05 1z1dA17 GLN 211 HB2 -0.00 0.14 0.12 -0.04 2.15 2.37 1z1dA17 GLN 211 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 1z1dA17 GLN 211 HG2 0.03 -0.02 0.01 -0.04 2.40 2.38 1z1dA17 GLN 211 HG3 0.01 0.13 0.05 -0.04 2.39 2.54 1z1dA17 GLN 211 HE21 0.60 -0.03 -0.04 -0.04 6.97 7.47 1z1dA17 GLN 211 HE22 0.18 0.01 -0.03 -0.04 7.69 7.81 1z1dA17 VAL 212 H -0.05 0.27 -0.24 -0.55 8.24 7.67 1z1dA17 VAL 212 HA -0.06 0.05 0.36 -0.75 4.13 3.72 1z1dA17 VAL 212 HB -0.08 0.10 0.12 -0.04 2.12 2.22 1z1dA17 VAL 212 HG13 -0.12 -0.01 -0.10 -0.04 0.97 0.70 1z1dA17 VAL 212 HG23 -0.11 0.05 0.08 -0.04 0.95 0.93 1z1dA17 LEU 213 H -0.05 0.58 -0.14 -0.55 8.37 8.21 1z1dA17 LEU 213 HA -0.02 -0.03 0.30 -0.75 4.35 3.86 1z1dA17 LEU 213 HB2 -0.06 -0.01 0.05 -0.04 1.64 1.57 1z1dA17 LEU 213 HB3 -0.03 0.07 0.14 -0.04 1.64 1.77 1z1dA17 LEU 213 HG 0.03 0.01 -0.27 -0.04 1.64 1.36 1z1dA17 LEU 213 HD13 0.07 -0.04 -0.04 -0.04 0.93 0.88 1z1dA17 LEU 213 HD23 -0.03 0.06 -0.05 -0.04 0.89 0.83 1z1dA17 ASN 214 H -0.01 0.63 -0.22 -0.55 8.53 8.38 1z1dA17 ASN 214 HA 0.01 0.03 0.41 -0.75 4.76 4.45 1z1dA17 ASN 214 HB2 -0.00 0.13 0.18 -0.04 2.88 3.15 1z1dA17 ASN 214 HB3 0.00 -0.02 -0.04 -0.04 2.79 2.69 1z1dA17 ASN 214 HD21 -0.01 0.55 0.08 -0.04 7.03 7.61 1z1dA17 ASN 214 HD22 0.00 -0.08 -0.02 -0.04 7.74 7.60 1z1dA17 LEU 215 H -0.01 0.61 -0.13 -0.55 8.37 8.30 1z1dA17 LEU 215 HA -0.01 0.01 0.27 -0.75 4.35 3.88 1z1dA17 LEU 215 HB2 -0.02 0.22 0.19 -0.04 1.64 1.99 1z1dA17 LEU 215 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.50 1z1dA17 LEU 215 HG -0.02 -0.07 -0.05 -0.04 1.64 1.47 1z1dA17 LEU 215 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1z1dA17 LEU 215 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 1z1dA17 ILE 216 H -0.01 0.46 -0.35 -0.55 8.25 7.80 1z1dA17 ILE 216 HA -0.01 0.04 0.32 -0.75 4.18 3.78 1z1dA17 ILE 216 HB 0.00 0.11 0.11 -0.04 1.89 2.07 1z1dA17 ILE 216 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.38 1z1dA17 ILE 216 HG13 -0.03 0.36 0.06 -0.04 1.21 1.55 1z1dA17 ILE 216 HG23 0.01 -0.05 -0.13 -0.04 0.93 0.72 1z1dA17 ILE 216 HD13 -0.05 -0.05 -0.12 -0.04 0.88 0.62 1z1dA17 LYS 217 H 0.01 0.37 -0.05 -0.55 8.42 8.19 1z1dA17 LYS 217 HA 0.01 0.11 0.61 -0.75 4.32 4.30 1z1dA17 LYS 217 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1z1dA17 LYS 217 HB3 0.03 -0.05 0.15 -0.04 1.79 1.88 1z1dA17 LYS 217 HG2 0.02 0.15 0.17 -0.04 1.46 1.77 1z1dA17 LYS 217 HG3 0.02 0.10 -0.02 -0.04 1.46 1.51 1z1dA17 LYS 217 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.59 1z1dA17 LYS 217 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1z1dA17 LYS 217 HE2 0.05 0.15 0.06 -0.04 2.99 3.21 1z1dA17 LYS 217 HE3 0.06 -0.17 -0.01 -0.04 2.99 2.83 1z1dA17 ALA 218 H 0.00 0.42 -0.27 -0.55 8.40 8.01 1z1dA17 ALA 218 HA 0.01 0.10 0.64 -0.75 4.34 4.33 1z1dA17 ALA 218 HB3 0.00 -0.05 0.02 -0.04 1.41 1.35 1z1dA17 CYS 219 H -0.00 0.16 -0.58 -0.55 8.50 7.53 1z1dA17 CYS 219 HA -0.00 0.06 0.63 -0.75 4.58 4.51 1z1dA17 CYS 219 HB2 -0.01 0.15 0.14 -0.04 2.97 3.21 1z1dA17 CYS 219 HB3 -0.01 0.10 0.17 -0.04 2.97 3.18 1z1dA17 PRO 220 HA 0.00 0.14 0.40 -0.51 4.44 4.47 1z1dA17 PRO 220 HB2 0.00 -0.04 0.20 -0.04 2.28 2.40 1z1dA17 PRO 220 HB3 0.00 0.01 0.12 -0.04 2.02 2.12 1z1dA17 PRO 220 HG2 0.00 -0.04 0.09 -0.04 2.03 2.04 1z1dA17 PRO 220 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1z1dA17 PRO 220 HD2 -0.00 0.02 0.12 -0.04 3.68 3.77 1z1dA17 PRO 220 HD3 -0.00 0.28 0.38 -0.04 3.65 4.27 1z1dA17 ARG 221 H -0.00 0.46 -0.80 -0.55 8.46 7.56 1z1dA17 ARG 221 HA 0.00 0.22 0.96 -0.75 4.34 4.77 1z1dA17 ARG 221 HB2 -0.02 0.25 0.07 -0.04 1.90 2.17 1z1dA17 ARG 221 HB3 -0.01 -0.18 0.00 -0.04 1.80 1.58 1z1dA17 ARG 221 HG2 -0.00 0.10 -0.20 -0.04 1.67 1.53 1z1dA17 ARG 221 HG3 -0.01 0.02 -0.10 -0.04 1.67 1.54 1z1dA17 ARG 221 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.18 1z1dA17 ARG 221 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1z1dA17 PRO 222 HA 0.02 0.14 0.37 -0.51 4.44 4.46 1z1dA17 PRO 222 HB2 0.04 -0.01 -0.00 -0.04 2.28 2.26 1z1dA17 PRO 222 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 1z1dA17 PRO 222 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1z1dA17 PRO 222 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1z1dA17 PRO 222 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1z1dA17 PRO 222 HD3 0.01 0.27 0.26 -0.04 3.65 4.16 1z1dA17 GLU 223 H 0.01 0.10 -0.24 -0.55 8.60 7.92 1z1dA17 GLU 223 HA 0.14 0.12 0.46 -0.75 4.29 4.26 1z1dA17 GLU 223 HB2 -0.08 -0.01 -0.16 -0.04 2.09 1.80 1z1dA17 GLU 223 HB3 0.08 -0.05 0.04 -0.04 1.99 2.02 1z1dA17 GLU 223 HG2 0.08 -0.01 -0.03 -0.04 2.34 2.34 1z1dA17 GLU 223 HG3 0.08 -0.01 -0.05 -0.04 2.34 2.32 1z1dA17 GLY 224 H -0.04 0.25 -0.68 -0.55 8.43 7.41 1z1dA17 GLY 224 HA2 -0.04 0.22 0.39 -0.51 4.01 4.07 1z1dA17 GLY 224 HA3 -0.11 0.12 0.71 -0.51 4.01 4.22 1z1dA17 LEU 225 H -0.10 0.62 0.24 -0.55 8.37 8.58 1z1dA17 LEU 225 HA -0.03 0.02 0.71 -0.75 4.35 4.29 1z1dA17 LEU 225 HB2 -0.01 0.12 -0.20 -0.04 1.64 1.51 1z1dA17 LEU 225 HB3 0.03 -0.08 0.07 -0.04 1.64 1.62 1z1dA17 LEU 225 HG -0.01 -0.07 -0.18 -0.04 1.64 1.34 1z1dA17 LEU 225 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1z1dA17 LEU 225 HD23 -0.02 0.03 -0.27 -0.04 0.89 0.58 1z1dA17 ASN 226 H -0.03 0.11 0.06 -0.55 8.53 8.13 1z1dA17 ASN 226 HA -0.04 0.39 0.77 -0.75 4.76 5.13 1z1dA17 ASN 226 HB2 -0.00 0.03 0.12 -0.04 2.88 2.99 1z1dA17 ASN 226 HB3 0.04 -0.23 0.09 -0.04 2.79 2.65 1z1dA17 ASN 226 HD21 -0.01 -0.13 -0.03 -0.04 7.03 6.82 1z1dA17 ASN 226 HD22 0.02 0.00 -0.17 -0.04 7.74 7.55 1z1dA17 PHE 227 H 0.19 0.37 0.34 -0.55 8.34 8.69 1z1dA17 PHE 227 HA 0.26 0.13 0.44 -0.75 4.62 4.69 1z1dA17 PHE 227 HB2 0.40 0.11 0.21 -0.04 3.15 3.83 1z1dA17 PHE 227 HB3 0.10 -0.04 0.11 -0.04 3.06 3.19 1z1dA17 PHE 227 HD2 0.20 0.03 -0.10 -0.04 7.28 7.37 1z1dA17 PHE 227 HE2 0.02 -0.00 -0.09 -0.04 7.38 7.26 1z1dA17 PHE 227 HZ 0.02 0.08 0.03 -0.04 7.32 7.42 1z1dA17 GLN 228 H 0.17 0.08 -0.13 -0.55 8.47 8.05 1z1dA17 GLN 228 HA 0.09 0.13 0.41 -0.75 4.36 4.23 1z1dA17 GLN 228 HB2 0.05 0.09 0.01 -0.04 2.15 2.25 1z1dA17 GLN 228 HB3 0.09 0.01 0.07 -0.04 2.02 2.15 1z1dA17 GLN 228 HG2 0.05 -0.01 0.01 -0.04 2.40 2.42 1z1dA17 GLN 228 HG3 0.04 -0.18 -0.05 -0.04 2.39 2.16 1z1dA17 GLN 228 HE21 0.01 -0.07 -0.07 -0.04 6.97 6.80 1z1dA17 GLN 228 HE22 0.01 0.06 -0.07 -0.04 7.69 7.65 1z1dA17 ASP 229 H 0.03 0.05 -0.52 -0.55 8.40 7.41 1z1dA17 ASP 229 HA -0.01 0.13 0.45 -0.75 4.63 4.45 1z1dA17 ASP 229 HB2 0.00 0.05 0.11 -0.04 2.71 2.83 1z1dA17 ASP 229 HB3 -0.01 0.09 -0.01 -0.04 2.70 2.72 1z1dA17 LEU 230 H -0.05 0.48 -0.18 -0.55 8.37 8.08 1z1dA17 LEU 230 HA -0.09 0.05 0.36 -0.75 4.35 3.91 1z1dA17 LEU 230 HB2 -0.35 0.13 0.17 -0.04 1.64 1.55 1z1dA17 LEU 230 HB3 -0.26 -0.04 -0.02 -0.04 1.64 1.29 1z1dA17 LEU 230 HG 0.01 0.20 -0.14 -0.04 1.64 1.67 1z1dA17 LEU 230 HD13 -0.11 -0.04 -0.07 -0.04 0.93 0.67 1z1dA17 LEU 230 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.70 1z1dA17 LYS 231 H -0.20 0.37 -0.24 -0.55 8.42 7.80 1z1dA17 LYS 231 HA -0.14 0.22 0.34 -0.75 4.32 3.99 1z1dA17 LYS 231 HB2 -0.08 0.01 0.04 -0.04 1.87 1.80 1z1dA17 LYS 231 HB3 -0.20 -0.08 0.03 -0.04 1.79 1.50 1z1dA17 LYS 231 HG2 -0.10 0.11 0.08 -0.04 1.46 1.50 1z1dA17 LYS 231 HG3 -0.04 0.10 -0.18 -0.04 1.46 1.30 1z1dA17 LYS 231 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1z1dA17 LYS 231 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.59 1z1dA17 LYS 231 HE2 0.11 -0.09 -0.01 -0.04 2.99 2.95 1z1dA17 LYS 231 HE3 0.04 0.06 -0.01 -0.04 2.99 3.04 1z1dA17 ASN 232 H -0.06 0.08 -0.79 -0.55 8.53 7.22 1z1dA17 ASN 232 HA -0.02 0.08 0.54 -0.75 4.76 4.61 1z1dA17 ASN 232 HB2 -0.01 0.15 0.14 -0.04 2.88 3.12 1z1dA17 ASN 232 HB3 -0.02 0.05 0.10 -0.04 2.79 2.89 1z1dA17 ASN 232 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 1z1dA17 ASN 232 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.65 1z1dA17 GLN 233 H -0.04 0.46 -0.11 -0.55 8.47 8.23 1z1dA17 GLN 233 HA -0.01 0.10 0.61 -0.75 4.36 4.31 1z1dA17 GLN 233 HB2 -0.03 0.00 0.16 -0.04 2.15 2.23 1z1dA17 GLN 233 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.94 1z1dA17 GLN 233 HG2 -0.02 0.09 0.03 -0.04 2.40 2.46 1z1dA17 GLN 233 HG3 -0.02 -0.00 -0.02 -0.04 2.39 2.31 1z1dA17 GLN 233 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1z1dA17 GLN 233 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 1z1dA17 LEU 234 H -0.07 0.58 0.07 -0.55 8.37 8.41 1z1dA17 LEU 234 HA -0.00 0.05 0.58 -0.75 4.35 4.23 1z1dA17 LEU 234 HB2 -0.15 0.20 0.19 -0.04 1.64 1.84 1z1dA17 LEU 234 HB3 -0.29 -0.11 0.08 -0.04 1.64 1.27 1z1dA17 LEU 234 HG -0.03 0.02 -0.10 -0.04 1.64 1.49 1z1dA17 LEU 234 HD13 -0.09 0.00 0.01 -0.04 0.93 0.81 1z1dA17 LEU 234 HD23 -0.12 -0.02 -0.09 -0.04 0.89 0.62 1z1dA17 LYS 235 H 0.03 0.51 -0.06 -0.55 8.42 8.35 1z1dA17 LYS 235 HA -0.03 0.24 0.35 -0.75 4.32 4.13 1z1dA17 LYS 235 HB2 0.04 -0.05 0.02 -0.04 1.87 1.83 1z1dA17 LYS 235 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 1z1dA17 LYS 235 HG2 -0.01 0.09 -0.04 -0.04 1.46 1.47 1z1dA17 LYS 235 HG3 0.01 0.17 -0.13 -0.04 1.46 1.47 1z1dA17 LYS 235 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 1z1dA17 LYS 235 HD3 0.01 -0.08 0.03 -0.04 1.68 1.59 1z1dA17 LYS 235 HE2 0.00 0.14 0.12 -0.04 2.99 3.21 1z1dA17 LYS 235 HE3 0.00 -0.11 0.05 -0.04 2.99 2.90 1z1dA17 HIS 236 H 0.10 0.08 -0.33 -0.55 8.41 7.71 1z1dA17 HIS 236 HA -0.02 0.16 0.58 -0.75 4.63 4.59 1z1dA17 HIS 236 HB2 -0.02 -0.01 0.13 -0.04 3.26 3.33 1z1dA17 HIS 236 HB3 -0.02 0.01 0.04 -0.04 3.20 3.19 1z1dA17 HIS 236 HD2 -0.03 -0.03 -0.01 -0.04 6.97 6.85 1z1dA17 HIS 236 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 1z1dA17 MET 237 H -0.17 0.41 -0.82 -0.55 8.47 7.35 1z1dA17 MET 237 HA -0.16 0.06 0.89 -0.75 4.52 4.56 1z1dA17 MET 237 HB2 -0.31 0.15 0.02 -0.04 2.15 1.97 1z1dA17 MET 237 HB3 -0.19 -0.04 -0.09 -0.04 2.03 1.68 1z1dA17 MET 237 HG2 -0.50 0.02 -0.22 -0.04 2.63 1.89 1z1dA17 MET 237 HG3 -0.26 0.00 -0.06 -0.04 2.56 2.20 1z1dA17 MET 237 HE3 -0.10 -0.01 -0.08 -0.04 2.10 1.87 1z1dA17 SER 238 H -0.06 0.11 0.10 -0.55 8.46 8.05 1z1dA17 SER 238 HA -0.03 0.22 0.52 -0.75 4.49 4.44 1z1dA17 SER 238 HB2 -0.02 -0.16 0.11 -0.04 3.95 3.84 1z1dA17 SER 238 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.01 1z1dA17 VAL 239 H 0.00 0.24 0.19 -0.55 8.24 8.12 1z1dA17 VAL 239 HA -0.01 0.14 0.38 -0.75 4.13 3.89 1z1dA17 VAL 239 HB 0.08 -0.03 0.12 -0.04 2.12 2.25 1z1dA17 VAL 239 HG13 0.33 0.02 -0.06 -0.04 0.97 1.22 1z1dA17 VAL 239 HG23 0.06 0.04 0.10 -0.04 0.95 1.10 1z1dA17 SER 240 H 0.04 0.11 -0.15 -0.55 8.46 7.91 1z1dA17 SER 240 HA 0.07 0.12 0.39 -0.75 4.49 4.31 1z1dA17 SER 240 HB2 0.02 0.07 -0.06 -0.04 3.95 3.93 1z1dA17 SER 240 HB3 0.03 0.08 0.07 -0.04 3.93 4.07 1z1dA17 SER 241 H -0.00 0.06 -0.31 -0.55 8.46 7.65 1z1dA17 SER 241 HA -0.02 0.08 0.40 -0.75 4.49 4.19 1z1dA17 SER 241 HB2 -0.06 0.12 0.07 -0.04 3.95 4.03 1z1dA17 SER 241 HB3 -0.05 0.02 0.06 -0.04 3.93 3.92 1z1dA17 ILE 242 H -0.04 0.65 -0.18 -0.55 8.25 8.12 1z1dA17 ILE 242 HA -0.11 0.02 0.39 -0.75 4.18 3.72 1z1dA17 ILE 242 HB -0.20 0.08 0.10 -0.04 1.89 1.84 1z1dA17 ILE 242 HG12 -0.15 0.09 -0.20 -0.04 1.49 1.19 1z1dA17 ILE 242 HG13 -0.26 0.05 -0.19 -0.04 1.21 0.78 1z1dA17 ILE 242 HG23 -0.44 -0.01 -0.13 -0.04 0.93 0.31 1z1dA17 ILE 242 HD13 -0.19 -0.01 -0.07 -0.04 0.88 0.57 1z1dA17 LYS 243 H 0.14 0.65 -0.15 -0.55 8.42 8.51 1z1dA17 LYS 243 HA 0.31 0.01 0.37 -0.75 4.32 4.26 1z1dA17 LYS 243 HB2 0.26 0.04 0.12 -0.04 1.87 2.25 1z1dA17 LYS 243 HB3 0.11 0.11 0.16 -0.04 1.79 2.13 1z1dA17 LYS 243 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1z1dA17 LYS 243 HG3 0.06 -0.01 -0.13 -0.04 1.46 1.34 1z1dA17 LYS 243 HD2 -0.13 -0.01 0.03 -0.04 1.69 1.54 1z1dA17 LYS 243 HD3 -0.06 0.00 0.00 -0.04 1.68 1.59 1z1dA17 LYS 243 HE2 0.12 -0.03 0.11 -0.04 2.99 3.15 1z1dA17 LYS 243 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1z1dA17 GLN 244 H 0.05 0.43 -0.33 -0.55 8.47 8.07 1z1dA17 GLN 244 HA 0.06 0.06 0.51 -0.75 4.36 4.24 1z1dA17 GLN 244 HB2 0.00 0.09 0.20 -0.04 2.15 2.40 1z1dA17 GLN 244 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.96 1z1dA17 GLN 244 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 1z1dA17 GLN 244 HG3 0.03 0.13 0.05 -0.04 2.39 2.55 1z1dA17 GLN 244 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1z1dA17 GLN 244 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1z1dA17 ALA 245 H -0.01 0.65 -0.01 -0.55 8.40 8.48 1z1dA17 ALA 245 HA -0.02 -0.01 0.43 -0.75 4.34 3.98 1z1dA17 ALA 245 HB3 -0.08 0.01 0.12 -0.04 1.41 1.43 1z1dA17 VAL 246 H -0.04 0.75 -0.11 -0.55 8.24 8.30 1z1dA17 VAL 246 HA -0.14 -0.00 0.36 -0.75 4.13 3.59 1z1dA17 VAL 246 HB -0.07 0.10 0.12 -0.04 2.12 2.22 1z1dA17 VAL 246 HG13 -0.59 -0.01 -0.19 -0.04 0.97 0.15 1z1dA17 VAL 246 HG23 -0.37 0.01 -0.01 -0.04 0.95 0.53 1z1dA17 ASP 247 H 0.03 0.47 -0.23 -0.55 8.40 8.12 1z1dA17 ASP 247 HA 0.04 0.02 0.40 -0.75 4.63 4.34 1z1dA17 ASP 247 HB2 0.05 0.00 0.15 -0.04 2.71 2.87 1z1dA17 ASP 247 HB3 0.07 0.11 0.25 -0.04 2.70 3.09 1z1dA17 PHE 248 H 0.18 0.59 -0.21 -0.55 8.34 8.34 1z1dA17 PHE 248 HA 0.01 0.04 0.44 -0.75 4.62 4.36 1z1dA17 PHE 248 HB2 -0.02 0.15 0.16 -0.04 3.15 3.41 1z1dA17 PHE 248 HB3 -0.04 0.03 0.15 -0.04 3.06 3.16 1z1dA17 PHE 248 HD2 -0.02 0.00 -0.06 -0.04 7.28 7.16 1z1dA17 PHE 248 HE2 -0.00 0.03 0.01 -0.04 7.38 7.38 1z1dA17 PHE 248 HZ 0.00 0.02 0.01 -0.04 7.32 7.32 1z1dA17 LEU 249 H 0.13 0.67 -0.04 -0.55 8.37 8.58 1z1dA17 LEU 249 HA 0.12 0.04 0.40 -0.75 4.35 4.16 1z1dA17 LEU 249 HB2 0.02 0.14 0.14 -0.04 1.64 1.90 1z1dA17 LEU 249 HB3 0.08 -0.17 0.10 -0.04 1.64 1.61 1z1dA17 LEU 249 HG 0.02 0.20 0.10 -0.04 1.64 1.93 1z1dA17 LEU 249 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1z1dA17 LEU 249 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.60 1z1dA17 SER 250 H 0.06 0.42 -0.39 -0.55 8.46 8.00 1z1dA17 SER 250 HA 0.11 0.31 0.68 -0.75 4.49 4.84 1z1dA17 SER 250 HB2 0.06 0.10 0.19 -0.04 3.95 4.25 1z1dA17 SER 250 HB3 0.10 -0.07 0.09 -0.04 3.93 4.01 1z1dA17 ASN 251 H -0.02 0.48 -0.05 -0.55 8.53 8.39 1z1dA17 ASN 251 HA -0.03 0.08 0.59 -0.75 4.76 4.65 1z1dA17 ASN 251 HB2 -0.17 0.08 0.20 -0.04 2.88 2.95 1z1dA17 ASN 251 HB3 -0.14 -0.04 0.04 -0.04 2.79 2.62 1z1dA17 ASN 251 HD21 -0.02 0.49 0.11 -0.04 7.03 7.57 1z1dA17 ASN 251 HD22 -0.00 -0.10 0.01 -0.04 7.74 7.61 1z1dA17 GLU 252 H -0.03 0.39 -0.14 -0.55 8.60 8.27 1z1dA17 GLU 252 HA -0.05 0.07 0.55 -0.75 4.29 4.11 1z1dA17 GLU 252 HB2 -0.01 0.25 0.12 -0.04 2.09 2.41 1z1dA17 GLU 252 HB3 0.49 -0.03 -0.10 -0.04 1.99 2.30 1z1dA17 GLU 252 HG2 -0.09 -0.02 0.03 -0.04 2.34 2.22 1z1dA17 GLU 252 HG3 0.17 -0.07 -0.03 -0.04 2.34 2.37 1z1dA17 GLY 253 H 0.09 0.21 -0.34 -0.55 8.43 7.84 1z1dA17 GLY 253 HA2 0.00 0.05 0.26 -0.51 4.01 3.82 1z1dA17 GLY 253 HA3 -0.08 0.15 0.75 -0.51 4.01 4.32 1z1dA17 HIS 254 H 0.16 0.44 0.27 -0.55 8.41 8.74 1z1dA17 HIS 254 HA 0.06 0.04 0.88 -0.75 4.63 4.85 1z1dA17 HIS 254 HB2 0.05 -0.08 0.15 -0.04 3.26 3.34 1z1dA17 HIS 254 HB3 0.05 -0.02 0.01 -0.04 3.20 3.20 1z1dA17 HIS 254 HD2 0.03 -0.07 -0.31 -0.04 6.97 6.58 1z1dA17 HIS 254 HE1 0.04 -0.06 -0.06 -0.04 7.75 7.62 1z1dA17 ILE 255 H 0.19 0.26 0.10 -0.55 8.25 8.26 1z1dA17 ILE 255 HA 0.18 0.19 0.88 -0.75 4.18 4.67 1z1dA17 ILE 255 HB 0.06 -0.06 -0.08 -0.04 1.89 1.77 1z1dA17 ILE 255 HG12 0.05 -0.08 -0.09 -0.04 1.49 1.33 1z1dA17 ILE 255 HG13 0.06 0.06 -0.37 -0.04 1.21 0.92 1z1dA17 ILE 255 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 1z1dA17 ILE 255 HD13 -0.19 -0.00 -0.07 -0.04 0.88 0.58 1z1dA17 TYR 256 H -0.02 0.31 0.21 -0.55 8.29 8.25 1z1dA17 TYR 256 HA 0.14 0.11 0.64 -0.75 4.56 4.69 1z1dA17 TYR 256 HB2 0.07 0.04 0.05 -0.04 3.06 3.18 1z1dA17 TYR 256 HB3 0.06 0.08 -0.27 -0.04 2.98 2.82 1z1dA17 TYR 256 HD2 0.06 0.06 -0.30 -0.04 7.15 6.92 1z1dA17 TYR 256 HE2 0.04 -0.07 -0.10 -0.04 6.85 6.68 1z1dA17 SER 257 H 0.25 0.14 0.10 -0.55 8.46 8.41 1z1dA17 SER 257 HA 0.01 0.32 0.71 -0.75 4.49 4.78 1z1dA17 SER 257 HB2 0.07 -0.05 -0.10 -0.04 3.95 3.82 1z1dA17 SER 257 HB3 0.00 0.09 0.01 -0.04 3.93 3.99 1z1dA17 THR 258 H -0.04 0.52 0.32 -0.55 8.28 8.54 1z1dA17 THR 258 HA 0.16 0.09 0.37 -0.75 4.39 4.26 1z1dA17 THR 258 HB 0.00 -0.08 0.08 -0.04 4.32 4.28 1z1dA17 THR 258 HG23 0.03 0.02 -0.01 -0.04 1.22 1.21 1z1dA17 VAL 259 H -0.07 0.07 0.12 -0.55 8.24 7.81 1z1dA17 VAL 259 HA -0.01 0.25 0.72 -0.75 4.13 4.35 1z1dA17 VAL 259 HB -0.07 -0.02 0.17 -0.04 2.12 2.16 1z1dA17 VAL 259 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.79 1z1dA17 VAL 259 HG23 -0.23 -0.02 -0.06 -0.04 0.95 0.59 1z1dA17 ASP 260 H -0.04 0.21 0.01 -0.55 8.40 8.03 1z1dA17 ASP 260 HA -0.05 0.18 0.61 -0.75 4.63 4.62 1z1dA17 ASP 260 HB2 -0.08 0.25 -0.06 -0.04 2.71 2.78 1z1dA17 ASP 260 HB3 -0.06 -0.03 -0.00 -0.04 2.70 2.56 1z1dA17 ASP 261 H -0.06 0.22 0.14 -0.55 8.40 8.15 1z1dA17 ASP 261 HA -0.06 0.15 0.38 -0.75 4.63 4.35 1z1dA17 ASP 261 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 1z1dA17 ASP 261 HB3 -0.03 0.04 0.12 -0.04 2.70 2.79 1z1dA17 ASP 262 H -0.16 0.03 -0.20 -0.55 8.40 7.52 1z1dA17 ASP 262 HA -0.42 0.19 0.71 -0.75 4.63 4.36 1z1dA17 ASP 262 HB2 -0.09 0.04 0.07 -0.04 2.71 2.70 1z1dA17 ASP 262 HB3 -0.07 0.06 0.00 -0.04 2.70 2.65 1z1dA17 HIS 263 H -0.20 0.01 -0.40 -0.55 8.41 7.27 1z1dA17 HIS 263 HA -0.20 0.09 0.58 -0.75 4.63 4.35 1z1dA17 HIS 263 HB2 -0.14 -0.10 0.08 -0.04 3.26 3.06 1z1dA17 HIS 263 HB3 -0.15 -0.14 0.29 -0.04 3.20 3.15 1z1dA17 HIS 263 HD2 -0.06 -0.08 -0.02 -0.04 6.97 6.77 1z1dA17 HIS 263 HE1 -0.04 0.10 -0.01 -0.04 7.75 7.76 1z1dA17 PHE 264 H -0.24 0.27 0.19 -0.55 8.34 8.00 1z1dA17 PHE 264 HA -0.09 0.25 0.80 -0.75 4.62 4.83 1z1dA17 PHE 264 HB2 -0.04 0.28 0.13 -0.04 3.15 3.48 1z1dA17 PHE 264 HB3 -0.03 -0.10 -0.01 -0.04 3.06 2.88 1z1dA17 PHE 264 HD2 0.04 0.05 -0.18 -0.04 7.28 7.15 1z1dA17 PHE 264 HE2 0.28 -0.10 -0.01 -0.04 7.38 7.52 1z1dA17 PHE 264 HZ 0.10 -0.05 0.03 -0.04 7.32 7.36 1z1dA17 LYS 265 H -0.04 0.23 0.22 -0.55 8.42 8.27 1z1dA17 LYS 265 HA -0.03 0.07 0.50 -0.75 4.32 4.10 1z1dA17 LYS 265 HB2 -0.13 0.09 -0.38 -0.04 1.87 1.41 1z1dA17 LYS 265 HB3 -0.20 -0.05 -0.00 -0.04 1.79 1.50 1z1dA17 LYS 265 HG2 -0.02 0.00 -0.16 -0.04 1.46 1.25 1z1dA17 LYS 265 HG3 -0.05 0.04 0.09 -0.04 1.46 1.50 1z1dA17 LYS 265 HD2 -0.01 0.02 -0.19 -0.04 1.69 1.47 1z1dA17 LYS 265 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.50 1z1dA17 LYS 265 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1z1dA17 LYS 265 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1z1dA17 SER 266 H 0.01 0.22 -0.02 -0.55 8.46 8.13 1z1dA17 SER 266 HA 0.11 0.16 0.81 -0.75 4.49 4.81 1z1dA17 SER 266 HB2 0.06 0.06 0.21 -0.04 3.95 4.24 1z1dA17 SER 266 HB3 0.09 0.00 0.02 -0.04 3.93 4.00 1z1dA17 THR 267 H 0.21 0.45 0.06 -0.55 8.28 8.45 1z1dA17 THR 267 HA 0.11 0.23 0.69 -0.75 4.39 4.67 1z1dA17 THR 267 HB 0.39 0.01 -0.03 -0.04 4.32 4.65 1z1dA17 THR 267 HG23 0.10 0.01 0.01 -0.04 1.22 1.30 1z1dA17 ASP 268 H 0.23 0.10 -0.19 -0.55 8.40 7.98 1z1dA17 ASP 268 HA 0.01 0.11 0.49 -0.75 4.63 4.49 1z1dA17 ASP 268 HB2 0.09 0.07 -0.06 -0.04 2.71 2.77 1z1dA17 ASP 268 HB3 -0.03 0.08 -0.12 -0.04 2.70 2.60 1z1dA17 ALA 269 H 0.03 0.06 -0.08 -0.55 8.40 7.87 1z1dA17 ALA 269 HA 0.01 0.22 0.72 -0.75 4.34 4.54 1z1dA17 ALA 269 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 1z1dA17 GLU 270 H -0.01 0.23 0.09 -0.55 8.60 8.36 1z1dA17 GLU 270 HA 0.07 0.32 0.73 -0.75 4.29 4.66 1z1dA17 GLU 270 HB2 0.07 0.01 0.01 -0.04 2.09 2.14 1z1dA17 GLU 270 HB3 0.12 -0.03 0.03 -0.04 1.99 2.08 1z1dA17 GLU 270 HG2 0.04 0.12 -0.27 -0.04 2.34 2.18 1z1dA17 GLU 270 HG3 0.04 -0.03 -0.07 -0.04 2.34 2.24