============================================================================= 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 19.125 -7.659 1.971 -99.200 -91.000 HIS 35 0.900 30.302 0.853 4.950 -99.200 -91.000 PHE 47 1.000 13.092 3.404 11.482 -99.200 -91.000 HIS 53 0.900 13.276 8.688 3.034 -99.200 -91.000 TYR 55 0.840 8.770 2.466 -4.168 -99.200 -91.000 HIS 62 0.900 15.138 -6.221 -9.625 -99.200 -91.000 PHE 63 1.000 15.356 -4.222 -1.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z1dA4 ALA 202 H 0.02 0.02 0.14 -0.55 8.40 8.03 1z1dA4 ALA 202 HA 0.02 -0.02 0.12 -0.75 4.34 3.71 1z1dA4 ALA 202 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 1z1dA4 ASN 203 H 0.02 0.09 0.09 -0.55 8.53 8.19 1z1dA4 ASN 203 HA 0.05 0.17 0.89 -0.75 4.76 5.12 1z1dA4 ASN 203 HB2 0.03 0.03 0.02 -0.04 2.88 2.92 1z1dA4 ASN 203 HB3 0.02 0.02 0.14 -0.04 2.79 2.93 1z1dA4 ASN 203 HD21 0.01 0.00 -0.07 -0.04 7.03 6.94 1z1dA4 ASN 203 HD22 0.00 -0.04 -0.19 -0.04 7.74 7.47 1z1dA4 GLY 204 H 0.07 0.20 0.13 -0.55 8.43 8.29 1z1dA4 GLY 204 HA2 0.06 0.22 0.82 -0.51 4.01 4.60 1z1dA4 GLY 204 HA3 0.09 0.05 0.30 -0.51 4.01 3.93 1z1dA4 LEU 205 H 0.06 0.00 -0.17 -0.55 8.37 7.73 1z1dA4 LEU 205 HA 0.12 0.19 0.77 -0.75 4.35 4.68 1z1dA4 LEU 205 HB2 0.02 0.02 -0.05 -0.04 1.64 1.58 1z1dA4 LEU 205 HB3 0.05 -0.06 0.04 -0.04 1.64 1.63 1z1dA4 LEU 205 HG 0.11 -0.10 -0.06 -0.04 1.64 1.55 1z1dA4 LEU 205 HD13 -0.06 0.03 -0.06 -0.04 0.93 0.79 1z1dA4 LEU 205 HD23 0.27 0.04 -0.12 -0.04 0.89 1.04 1z1dA4 THR 206 H -0.01 0.11 0.15 -0.55 8.28 7.98 1z1dA4 THR 206 HA -0.02 0.24 0.66 -0.75 4.39 4.51 1z1dA4 THR 206 HB -0.05 -0.25 0.05 -0.04 4.32 4.03 1z1dA4 THR 206 HG23 -0.05 0.03 0.08 -0.04 1.22 1.24 1z1dA4 VAL 207 H -0.02 0.25 0.17 -0.55 8.24 8.09 1z1dA4 VAL 207 HA -0.01 0.13 0.35 -0.75 4.13 3.84 1z1dA4 VAL 207 HB -0.02 -0.03 0.13 -0.04 2.12 2.17 1z1dA4 VAL 207 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.84 1z1dA4 VAL 207 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 1z1dA4 ALA 208 H -0.02 0.09 -0.18 -0.55 8.40 7.74 1z1dA4 ALA 208 HA 0.01 0.15 0.42 -0.75 4.34 4.16 1z1dA4 ALA 208 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 1z1dA4 GLN 209 H -0.03 0.07 -0.33 -0.55 8.47 7.64 1z1dA4 GLN 209 HA -0.04 0.08 0.46 -0.75 4.36 4.10 1z1dA4 GLN 209 HB2 -0.01 0.02 0.17 -0.04 2.15 2.29 1z1dA4 GLN 209 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 1z1dA4 GLN 209 HG2 -0.03 0.02 0.05 -0.04 2.40 2.40 1z1dA4 GLN 209 HG3 -0.06 -0.07 0.05 -0.04 2.39 2.28 1z1dA4 GLN 209 HE21 -0.15 -0.11 0.10 -0.04 6.97 6.76 1z1dA4 GLN 209 HE22 -0.47 0.11 0.05 -0.04 7.69 7.34 1z1dA4 ASN 210 H -0.03 0.55 -0.17 -0.55 8.53 8.33 1z1dA4 ASN 210 HA -0.07 0.05 0.38 -0.75 4.76 4.36 1z1dA4 ASN 210 HB2 -0.02 0.07 0.12 -0.04 2.88 3.01 1z1dA4 ASN 210 HB3 -0.03 0.02 -0.05 -0.04 2.79 2.69 1z1dA4 ASN 210 HD21 -0.05 0.04 -0.01 -0.04 7.03 6.97 1z1dA4 ASN 210 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.60 1z1dA4 GLN 211 H -0.02 0.38 -0.36 -0.55 8.47 7.92 1z1dA4 GLN 211 HA -0.02 0.06 0.41 -0.75 4.36 4.05 1z1dA4 GLN 211 HB2 0.01 0.19 0.16 -0.04 2.15 2.47 1z1dA4 GLN 211 HB3 0.03 -0.00 -0.04 -0.04 2.02 1.97 1z1dA4 GLN 211 HG2 0.02 -0.00 0.02 -0.04 2.40 2.39 1z1dA4 GLN 211 HG3 0.00 0.05 0.04 -0.04 2.39 2.45 1z1dA4 GLN 211 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1z1dA4 GLN 211 HE22 0.11 0.02 -0.02 -0.04 7.69 7.77 1z1dA4 VAL 212 H -0.05 0.31 -0.21 -0.55 8.24 7.74 1z1dA4 VAL 212 HA -0.09 0.04 0.35 -0.75 4.13 3.67 1z1dA4 VAL 212 HB -0.08 0.12 0.17 -0.04 2.12 2.28 1z1dA4 VAL 212 HG13 -0.16 -0.01 -0.12 -0.04 0.97 0.64 1z1dA4 VAL 212 HG23 -0.10 0.06 0.05 -0.04 0.95 0.93 1z1dA4 LEU 213 H -0.08 0.60 -0.15 -0.55 8.37 8.19 1z1dA4 LEU 213 HA -0.09 0.01 0.35 -0.75 4.35 3.86 1z1dA4 LEU 213 HB2 -0.15 -0.06 0.06 -0.04 1.64 1.44 1z1dA4 LEU 213 HB3 -0.13 0.05 0.17 -0.04 1.64 1.69 1z1dA4 LEU 213 HG -0.12 0.04 -0.30 -0.04 1.64 1.21 1z1dA4 LEU 213 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1z1dA4 LEU 213 HD23 -0.48 0.02 -0.03 -0.04 0.89 0.36 1z1dA4 ASN 214 H -0.06 0.66 -0.11 -0.55 8.53 8.47 1z1dA4 ASN 214 HA -0.04 0.02 0.37 -0.75 4.76 4.36 1z1dA4 ASN 214 HB2 -0.04 0.16 0.16 -0.04 2.88 3.12 1z1dA4 ASN 214 HB3 -0.03 0.03 0.06 -0.04 2.79 2.81 1z1dA4 ASN 214 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1z1dA4 ASN 214 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1z1dA4 LEU 215 H -0.05 0.59 -0.23 -0.55 8.37 8.14 1z1dA4 LEU 215 HA -0.03 0.01 0.26 -0.75 4.35 3.84 1z1dA4 LEU 215 HB2 -0.06 0.17 0.16 -0.04 1.64 1.87 1z1dA4 LEU 215 HB3 -0.06 -0.04 -0.08 -0.04 1.64 1.42 1z1dA4 LEU 215 HG -0.05 -0.07 -0.07 -0.04 1.64 1.41 1z1dA4 LEU 215 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.84 1z1dA4 LEU 215 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1z1dA4 ILE 216 H -0.06 0.37 -0.34 -0.55 8.25 7.67 1z1dA4 ILE 216 HA -0.03 0.01 0.39 -0.75 4.18 3.80 1z1dA4 ILE 216 HB -0.06 0.14 0.18 -0.04 1.89 2.11 1z1dA4 ILE 216 HG12 -0.06 -0.07 -0.01 -0.04 1.49 1.31 1z1dA4 ILE 216 HG13 -0.09 0.26 0.09 -0.04 1.21 1.43 1z1dA4 ILE 216 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1z1dA4 ILE 216 HD13 -0.15 -0.05 -0.07 -0.04 0.88 0.57 1z1dA4 LYS 217 H -0.04 0.44 0.06 -0.55 8.42 8.33 1z1dA4 LYS 217 HA -0.02 0.10 0.55 -0.75 4.32 4.19 1z1dA4 LYS 217 HB2 -0.00 -0.07 0.09 -0.04 1.87 1.85 1z1dA4 LYS 217 HB3 -0.01 0.15 0.25 -0.04 1.79 2.14 1z1dA4 LYS 217 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.36 1z1dA4 LYS 217 HG3 -0.03 0.11 0.26 -0.04 1.46 1.76 1z1dA4 LYS 217 HD2 -0.02 -0.11 0.00 -0.04 1.69 1.53 1z1dA4 LYS 217 HD3 -0.01 0.05 -0.14 -0.04 1.68 1.53 1z1dA4 LYS 217 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 1z1dA4 LYS 217 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 1z1dA4 ALA 218 H -0.02 0.60 -0.18 -0.55 8.40 8.25 1z1dA4 ALA 218 HA -0.01 0.09 0.60 -0.75 4.34 4.27 1z1dA4 ALA 218 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 1z1dA4 CYS 219 H -0.02 0.23 -0.80 -0.55 8.50 7.36 1z1dA4 CYS 219 HA -0.02 0.07 0.69 -0.75 4.58 4.57 1z1dA4 CYS 219 HB2 -0.02 0.27 0.20 -0.04 2.97 3.37 1z1dA4 CYS 219 HB3 -0.02 0.10 0.19 -0.04 2.97 3.20 1z1dA4 PRO 220 HA -0.01 0.14 0.43 -0.51 4.44 4.49 1z1dA4 PRO 220 HB2 -0.01 -0.04 0.20 -0.04 2.28 2.40 1z1dA4 PRO 220 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 1z1dA4 PRO 220 HG2 -0.01 -0.03 -0.01 -0.04 2.03 1.94 1z1dA4 PRO 220 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1z1dA4 PRO 220 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 1z1dA4 PRO 220 HD3 -0.01 0.30 0.31 -0.04 3.65 4.21 1z1dA4 ARG 221 H -0.02 0.26 -0.80 -0.55 8.46 7.35 1z1dA4 ARG 221 HA -0.01 0.19 0.90 -0.75 4.34 4.66 1z1dA4 ARG 221 HB2 -0.03 0.39 0.15 -0.04 1.90 2.38 1z1dA4 ARG 221 HB3 -0.04 -0.22 -0.01 -0.04 1.80 1.49 1z1dA4 ARG 221 HG2 -0.01 0.03 -0.17 -0.04 1.67 1.48 1z1dA4 ARG 221 HG3 -0.02 0.04 -0.00 -0.04 1.67 1.65 1z1dA4 ARG 221 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1z1dA4 ARG 221 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1z1dA4 PRO 222 HA -0.01 0.15 0.37 -0.51 4.44 4.44 1z1dA4 PRO 222 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.20 1z1dA4 PRO 222 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1z1dA4 PRO 222 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1z1dA4 PRO 222 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 1z1dA4 PRO 222 HD2 -0.01 0.02 0.20 -0.04 3.68 3.84 1z1dA4 PRO 222 HD3 -0.01 0.29 0.31 -0.04 3.65 4.20 1z1dA4 GLU 223 H -0.06 0.09 -0.34 -0.55 8.60 7.74 1z1dA4 GLU 223 HA -0.11 0.17 0.62 -0.75 4.29 4.22 1z1dA4 GLU 223 HB2 -0.28 -0.01 -0.16 -0.04 2.09 1.61 1z1dA4 GLU 223 HB3 -0.66 -0.05 0.03 -0.04 1.99 1.28 1z1dA4 GLU 223 HG2 0.06 -0.02 -0.05 -0.04 2.34 2.29 1z1dA4 GLU 223 HG3 0.00 0.03 -0.16 -0.04 2.34 2.17 1z1dA4 GLY 224 H -0.07 0.27 -0.55 -0.55 8.43 7.54 1z1dA4 GLY 224 HA2 -0.05 0.18 0.37 -0.51 4.01 4.00 1z1dA4 GLY 224 HA3 -0.07 0.21 0.79 -0.51 4.01 4.43 1z1dA4 LEU 225 H -0.01 0.89 0.35 -0.55 8.37 9.05 1z1dA4 LEU 225 HA -0.01 -0.02 0.68 -0.75 4.35 4.25 1z1dA4 LEU 225 HB2 -0.01 0.15 -0.21 -0.04 1.64 1.52 1z1dA4 LEU 225 HB3 0.03 -0.05 0.07 -0.04 1.64 1.65 1z1dA4 LEU 225 HG 0.00 -0.09 -0.13 -0.04 1.64 1.38 1z1dA4 LEU 225 HD13 -0.02 0.01 0.03 -0.04 0.93 0.92 1z1dA4 LEU 225 HD23 -0.05 0.03 -0.24 -0.04 0.89 0.59 1z1dA4 ASN 226 H 0.04 0.09 0.12 -0.55 8.53 8.23 1z1dA4 ASN 226 HA 0.16 0.57 0.86 -0.75 4.76 5.59 1z1dA4 ASN 226 HB2 0.08 0.01 0.14 -0.04 2.88 3.07 1z1dA4 ASN 226 HB3 0.14 -0.25 0.16 -0.04 2.79 2.80 1z1dA4 ASN 226 HD21 0.13 -0.14 0.06 -0.04 7.03 7.04 1z1dA4 ASN 226 HD22 0.27 -0.01 -0.14 -0.04 7.74 7.82 1z1dA4 PHE 227 H 0.36 0.27 0.30 -0.55 8.34 8.72 1z1dA4 PHE 227 HA 0.21 0.16 0.47 -0.75 4.62 4.71 1z1dA4 PHE 227 HB2 0.36 0.08 0.19 -0.04 3.15 3.74 1z1dA4 PHE 227 HB3 0.13 -0.01 0.08 -0.04 3.06 3.22 1z1dA4 PHE 227 HD2 0.21 0.04 -0.07 -0.04 7.28 7.42 1z1dA4 PHE 227 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 1z1dA4 PHE 227 HZ 0.01 0.02 0.00 -0.04 7.32 7.32 1z1dA4 GLN 228 H 0.22 0.09 -0.08 -0.55 8.47 8.15 1z1dA4 GLN 228 HA 0.11 0.12 0.40 -0.75 4.36 4.24 1z1dA4 GLN 228 HB2 0.06 0.09 0.01 -0.04 2.15 2.28 1z1dA4 GLN 228 HB3 0.11 0.02 0.08 -0.04 2.02 2.18 1z1dA4 GLN 228 HG2 0.09 0.01 0.03 -0.04 2.40 2.49 1z1dA4 GLN 228 HG3 0.08 -0.21 -0.02 -0.04 2.39 2.20 1z1dA4 GLN 228 HE21 0.05 -0.08 -0.05 -0.04 6.97 6.84 1z1dA4 GLN 228 HE22 0.03 0.07 -0.06 -0.04 7.69 7.69 1z1dA4 ASP 229 H 0.07 0.01 -0.51 -0.55 8.40 7.42 1z1dA4 ASP 229 HA 0.00 0.13 0.47 -0.75 4.63 4.47 1z1dA4 ASP 229 HB2 0.03 0.03 0.14 -0.04 2.71 2.87 1z1dA4 ASP 229 HB3 -0.00 0.12 0.01 -0.04 2.70 2.79 1z1dA4 LEU 230 H -0.04 0.45 -0.21 -0.55 8.37 8.02 1z1dA4 LEU 230 HA -0.12 0.09 0.37 -0.75 4.35 3.94 1z1dA4 LEU 230 HB2 -0.33 0.07 0.20 -0.04 1.64 1.54 1z1dA4 LEU 230 HB3 -0.34 -0.04 -0.04 -0.04 1.64 1.17 1z1dA4 LEU 230 HG -0.10 0.08 -0.07 -0.04 1.64 1.50 1z1dA4 LEU 230 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.40 1z1dA4 LEU 230 HD23 -0.18 0.00 -0.01 -0.04 0.89 0.67 1z1dA4 LYS 231 H -0.17 0.45 -0.18 -0.55 8.42 7.97 1z1dA4 LYS 231 HA -0.16 0.14 0.28 -0.75 4.32 3.83 1z1dA4 LYS 231 HB2 -0.05 0.02 -0.01 -0.04 1.87 1.78 1z1dA4 LYS 231 HB3 -0.14 -0.08 0.02 -0.04 1.79 1.55 1z1dA4 LYS 231 HG2 -0.02 0.08 0.13 -0.04 1.46 1.61 1z1dA4 LYS 231 HG3 -0.01 0.12 -0.17 -0.04 1.46 1.36 1z1dA4 LYS 231 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 1z1dA4 LYS 231 HD3 0.12 -0.07 -0.04 -0.04 1.68 1.65 1z1dA4 LYS 231 HE2 0.12 -0.14 -0.01 -0.04 2.99 2.93 1z1dA4 LYS 231 HE3 0.05 0.08 0.01 -0.04 2.99 3.09 1z1dA4 ASN 232 H -0.05 0.10 -0.75 -0.55 8.53 7.27 1z1dA4 ASN 232 HA -0.02 0.05 0.44 -0.75 4.76 4.47 1z1dA4 ASN 232 HB2 -0.01 0.07 0.12 -0.04 2.88 3.02 1z1dA4 ASN 232 HB3 -0.02 0.07 0.19 -0.04 2.79 2.99 1z1dA4 ASN 232 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1z1dA4 ASN 232 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 1z1dA4 GLN 233 H -0.06 0.56 -0.09 -0.55 8.47 8.34 1z1dA4 GLN 233 HA -0.02 0.07 0.55 -0.75 4.36 4.20 1z1dA4 GLN 233 HB2 -0.06 0.05 0.12 -0.04 2.15 2.22 1z1dA4 GLN 233 HB3 -0.03 -0.04 0.03 -0.04 2.02 1.94 1z1dA4 GLN 233 HG2 -0.03 0.10 0.06 -0.04 2.40 2.49 1z1dA4 GLN 233 HG3 -0.03 0.01 -0.00 -0.04 2.39 2.33 1z1dA4 GLN 233 HE21 -0.01 0.04 0.01 -0.04 6.97 6.96 1z1dA4 GLN 233 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 1z1dA4 LEU 234 H -0.13 0.57 -0.19 -0.55 8.37 8.08 1z1dA4 LEU 234 HA -0.31 0.13 0.81 -0.75 4.35 4.23 1z1dA4 LEU 234 HB2 -0.24 0.08 0.12 -0.04 1.64 1.56 1z1dA4 LEU 234 HB3 -0.48 -0.11 0.02 -0.04 1.64 1.03 1z1dA4 LEU 234 HG -0.12 -0.00 -0.18 -0.04 1.64 1.29 1z1dA4 LEU 234 HD13 -0.15 -0.00 -0.05 -0.04 0.93 0.68 1z1dA4 LEU 234 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.66 1z1dA4 LYS 235 H -0.08 0.35 -0.31 -0.55 8.42 7.83 1z1dA4 LYS 235 HA -0.07 0.23 0.45 -0.75 4.32 4.18 1z1dA4 LYS 235 HB2 0.02 -0.05 0.02 -0.04 1.87 1.82 1z1dA4 LYS 235 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 1z1dA4 LYS 235 HG2 -0.02 0.06 0.07 -0.04 1.46 1.52 1z1dA4 LYS 235 HG3 -0.02 0.13 -0.06 -0.04 1.46 1.47 1z1dA4 LYS 235 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 1z1dA4 LYS 235 HD3 0.00 -0.08 0.04 -0.04 1.68 1.61 1z1dA4 LYS 235 HE2 0.00 0.07 0.08 -0.04 2.99 3.10 1z1dA4 LYS 235 HE3 0.00 -0.10 0.04 -0.04 2.99 2.89 1z1dA4 HIS 236 H -0.28 0.05 -0.47 -0.55 8.41 7.18 1z1dA4 HIS 236 HA -0.02 0.15 0.58 -0.75 4.63 4.59 1z1dA4 HIS 236 HB2 -0.02 -0.02 0.16 -0.04 3.26 3.35 1z1dA4 HIS 236 HB3 -0.02 0.01 0.04 -0.04 3.20 3.20 1z1dA4 HIS 236 HD2 -0.03 -0.05 -0.08 -0.04 6.97 6.77 1z1dA4 HIS 236 HE1 -0.03 0.08 0.00 -0.04 7.75 7.75 1z1dA4 MET 237 H -0.14 0.37 -0.79 -0.55 8.47 7.37 1z1dA4 MET 237 HA -0.04 0.09 0.76 -0.75 4.52 4.57 1z1dA4 MET 237 HB2 -0.26 0.18 -0.07 -0.04 2.15 1.96 1z1dA4 MET 237 HB3 -0.12 -0.03 -0.04 -0.04 2.03 1.80 1z1dA4 MET 237 HG2 -0.09 0.07 -0.19 -0.04 2.63 2.38 1z1dA4 MET 237 HG3 -0.11 -0.02 -0.07 -0.04 2.56 2.31 1z1dA4 MET 237 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 1z1dA4 SER 238 H -0.03 0.07 0.15 -0.55 8.46 8.10 1z1dA4 SER 238 HA -0.01 0.33 0.91 -0.75 4.49 4.97 1z1dA4 SER 238 HB2 0.00 -0.16 0.08 -0.04 3.95 3.83 1z1dA4 SER 238 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 1z1dA4 VAL 239 H 0.03 0.25 0.18 -0.55 8.24 8.14 1z1dA4 VAL 239 HA 0.08 0.14 0.41 -0.75 4.13 4.01 1z1dA4 VAL 239 HB 0.09 -0.03 0.15 -0.04 2.12 2.29 1z1dA4 VAL 239 HG13 0.30 0.02 -0.07 -0.04 0.97 1.17 1z1dA4 VAL 239 HG23 0.09 0.04 0.08 -0.04 0.95 1.11 1z1dA4 SER 240 H 0.05 0.13 -0.04 -0.55 8.46 8.05 1z1dA4 SER 240 HA 0.07 0.12 0.37 -0.75 4.49 4.29 1z1dA4 SER 240 HB2 0.02 0.00 0.02 -0.04 3.95 3.95 1z1dA4 SER 240 HB3 0.03 0.08 0.05 -0.04 3.93 4.05 1z1dA4 SER 241 H 0.01 0.03 -0.47 -0.55 8.46 7.49 1z1dA4 SER 241 HA -0.00 0.09 0.42 -0.75 4.49 4.24 1z1dA4 SER 241 HB2 -0.04 0.12 0.11 -0.04 3.95 4.11 1z1dA4 SER 241 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 1z1dA4 ILE 242 H -0.02 0.56 -0.08 -0.55 8.25 8.16 1z1dA4 ILE 242 HA -0.12 0.03 0.40 -0.75 4.18 3.74 1z1dA4 ILE 242 HB -0.21 0.07 0.16 -0.04 1.89 1.87 1z1dA4 ILE 242 HG12 -0.14 0.19 -0.03 -0.04 1.49 1.47 1z1dA4 ILE 242 HG13 -0.27 0.01 -0.15 -0.04 1.21 0.76 1z1dA4 ILE 242 HG23 -0.63 -0.01 -0.11 -0.04 0.93 0.15 1z1dA4 ILE 242 HD13 -0.20 0.00 -0.08 -0.04 0.88 0.56 1z1dA4 LYS 243 H 0.17 0.64 -0.12 -0.55 8.42 8.55 1z1dA4 LYS 243 HA 0.32 0.03 0.38 -0.75 4.32 4.29 1z1dA4 LYS 243 HB2 0.27 0.02 0.09 -0.04 1.87 2.21 1z1dA4 LYS 243 HB3 0.12 0.09 0.11 -0.04 1.79 2.08 1z1dA4 LYS 243 HG2 0.05 0.00 -0.03 -0.04 1.46 1.44 1z1dA4 LYS 243 HG3 0.08 -0.01 -0.13 -0.04 1.46 1.36 1z1dA4 LYS 243 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1z1dA4 LYS 243 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.62 1z1dA4 LYS 243 HE2 0.13 -0.08 0.11 -0.04 2.99 3.11 1z1dA4 LYS 243 HE3 0.20 0.01 0.00 -0.04 2.99 3.16 1z1dA4 GLN 244 H 0.06 0.44 -0.29 -0.55 8.47 8.13 1z1dA4 GLN 244 HA 0.06 0.03 0.42 -0.75 4.36 4.12 1z1dA4 GLN 244 HB2 0.00 0.12 0.22 -0.04 2.15 2.45 1z1dA4 GLN 244 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 1z1dA4 GLN 244 HG2 0.03 -0.04 0.05 -0.04 2.40 2.40 1z1dA4 GLN 244 HG3 0.02 0.26 0.09 -0.04 2.39 2.72 1z1dA4 GLN 244 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1z1dA4 GLN 244 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.58 1z1dA4 ALA 245 H 0.00 0.52 -0.19 -0.55 8.40 8.19 1z1dA4 ALA 245 HA 0.04 -0.02 0.48 -0.75 4.34 4.09 1z1dA4 ALA 245 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 1z1dA4 VAL 246 H -0.01 0.67 -0.06 -0.55 8.24 8.29 1z1dA4 VAL 246 HA -0.08 0.01 0.34 -0.75 4.13 3.65 1z1dA4 VAL 246 HB 0.06 0.08 0.14 -0.04 2.12 2.37 1z1dA4 VAL 246 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 1z1dA4 VAL 246 HG23 -0.32 0.06 -0.00 -0.04 0.95 0.64 1z1dA4 ASP 247 H 0.08 0.61 -0.20 -0.55 8.40 8.34 1z1dA4 ASP 247 HA 0.08 0.04 0.38 -0.75 4.63 4.38 1z1dA4 ASP 247 HB2 0.08 0.01 0.11 -0.04 2.71 2.87 1z1dA4 ASP 247 HB3 0.10 0.09 0.19 -0.04 2.70 3.04 1z1dA4 PHE 248 H 0.20 0.56 -0.12 -0.55 8.34 8.43 1z1dA4 PHE 248 HA 0.02 0.06 0.46 -0.75 4.62 4.41 1z1dA4 PHE 248 HB2 0.01 0.12 0.19 -0.04 3.15 3.42 1z1dA4 PHE 248 HB3 0.00 0.01 0.17 -0.04 3.06 3.20 1z1dA4 PHE 248 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 1z1dA4 PHE 248 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 1z1dA4 PHE 248 HZ 0.02 0.04 0.01 -0.04 7.32 7.35 1z1dA4 LEU 249 H 0.14 0.75 -0.02 -0.55 8.37 8.69 1z1dA4 LEU 249 HA 0.06 0.00 0.44 -0.75 4.35 4.10 1z1dA4 LEU 249 HB2 0.02 0.12 0.10 -0.04 1.64 1.85 1z1dA4 LEU 249 HB3 0.06 -0.10 0.03 -0.04 1.64 1.59 1z1dA4 LEU 249 HG 0.08 0.21 0.10 -0.04 1.64 1.98 1z1dA4 LEU 249 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 1z1dA4 LEU 249 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 1z1dA4 SER 250 H 0.05 0.52 -0.31 -0.55 8.46 8.18 1z1dA4 SER 250 HA 0.09 0.18 0.63 -0.75 4.49 4.63 1z1dA4 SER 250 HB2 0.07 0.07 0.12 -0.04 3.95 4.17 1z1dA4 SER 250 HB3 0.09 -0.05 0.08 -0.04 3.93 4.01 1z1dA4 ASN 251 H -0.03 0.26 -0.32 -0.55 8.53 7.89 1z1dA4 ASN 251 HA -0.04 0.07 0.56 -0.75 4.76 4.60 1z1dA4 ASN 251 HB2 -0.04 0.03 0.14 -0.04 2.88 2.97 1z1dA4 ASN 251 HB3 -0.26 0.05 0.24 -0.04 2.79 2.78 1z1dA4 ASN 251 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 1z1dA4 ASN 251 HD22 -0.03 -0.04 0.00 -0.04 7.74 7.64 1z1dA4 GLU 252 H -0.22 0.58 0.07 -0.55 8.60 8.48 1z1dA4 GLU 252 HA -0.15 0.03 0.42 -0.75 4.29 3.84 1z1dA4 GLU 252 HB2 -0.33 -0.02 0.09 -0.04 2.09 1.79 1z1dA4 GLU 252 HB3 -0.06 -0.05 0.12 -0.04 1.99 1.97 1z1dA4 GLU 252 HG2 -0.04 0.07 -0.26 -0.04 2.34 2.07 1z1dA4 GLU 252 HG3 -0.06 -0.02 0.00 -0.04 2.34 2.22 1z1dA4 GLY 253 H -0.01 0.27 -0.20 -0.55 8.43 7.94 1z1dA4 GLY 253 HA2 0.03 0.10 0.22 -0.51 4.01 3.86 1z1dA4 GLY 253 HA3 -0.03 0.18 0.88 -0.51 4.01 4.53 1z1dA4 HIS 254 H 0.11 0.60 0.32 -0.55 8.41 8.90 1z1dA4 HIS 254 HA 0.04 0.19 0.88 -0.75 4.63 4.98 1z1dA4 HIS 254 HB2 0.00 -0.05 0.11 -0.04 3.26 3.29 1z1dA4 HIS 254 HB3 0.01 -0.03 -0.05 -0.04 3.20 3.08 1z1dA4 HIS 254 HD2 0.01 0.04 0.03 -0.04 6.97 7.01 1z1dA4 HIS 254 HE1 0.01 -0.08 -0.05 -0.04 7.75 7.59 1z1dA4 ILE 255 H 0.13 0.21 0.03 -0.55 8.25 8.06 1z1dA4 ILE 255 HA -0.05 0.19 0.82 -0.75 4.18 4.39 1z1dA4 ILE 255 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 1z1dA4 ILE 255 HG12 0.03 -0.14 -0.18 -0.04 1.49 1.16 1z1dA4 ILE 255 HG13 0.07 0.06 -0.36 -0.04 1.21 0.94 1z1dA4 ILE 255 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 1z1dA4 ILE 255 HD13 -0.13 0.00 -0.06 -0.04 0.88 0.66 1z1dA4 TYR 256 H -0.20 0.25 0.11 -0.55 8.29 7.89 1z1dA4 TYR 256 HA 0.14 0.06 0.42 -0.75 4.56 4.42 1z1dA4 TYR 256 HB2 0.06 0.02 0.13 -0.04 3.06 3.24 1z1dA4 TYR 256 HB3 0.06 0.16 -0.01 -0.04 2.98 3.15 1z1dA4 TYR 256 HD2 0.05 0.16 -0.42 -0.04 7.15 6.89 1z1dA4 TYR 256 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1z1dA4 SER 257 H 0.27 0.13 0.14 -0.55 8.46 8.44 1z1dA4 SER 257 HA 0.06 0.23 0.84 -0.75 4.49 4.87 1z1dA4 SER 257 HB2 0.06 -0.04 -0.09 -0.04 3.95 3.84 1z1dA4 SER 257 HB3 -0.06 0.34 -0.01 -0.04 3.93 4.16 1z1dA4 THR 258 H 0.07 0.54 0.31 -0.55 8.28 8.65 1z1dA4 THR 258 HA 0.17 0.19 0.69 -0.75 4.39 4.69 1z1dA4 THR 258 HB 0.10 -0.02 0.13 -0.04 4.32 4.50 1z1dA4 THR 258 HG23 0.10 0.04 0.01 -0.04 1.22 1.33 1z1dA4 VAL 259 H 0.07 0.11 0.20 -0.55 8.24 8.08 1z1dA4 VAL 259 HA 0.01 0.28 0.88 -0.75 4.13 4.54 1z1dA4 VAL 259 HB -0.02 0.00 0.15 -0.04 2.12 2.21 1z1dA4 VAL 259 HG13 0.02 0.01 -0.07 -0.04 0.97 0.90 1z1dA4 VAL 259 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1z1dA4 ASP 260 H -0.00 0.14 0.05 -0.55 8.40 8.04 1z1dA4 ASP 260 HA -0.07 0.23 0.75 -0.75 4.63 4.78 1z1dA4 ASP 260 HB2 -0.20 0.14 -0.18 -0.04 2.71 2.43 1z1dA4 ASP 260 HB3 -0.20 -0.08 0.03 -0.04 2.70 2.41 1z1dA4 ASP 261 H -0.08 0.22 0.12 -0.55 8.40 8.12 1z1dA4 ASP 261 HA -0.10 0.15 0.33 -0.75 4.63 4.26 1z1dA4 ASP 261 HB2 -0.03 0.08 0.08 -0.04 2.71 2.79 1z1dA4 ASP 261 HB3 -0.06 0.02 0.14 -0.04 2.70 2.76 1z1dA4 ASP 262 H -0.15 0.05 -0.21 -0.55 8.40 7.54 1z1dA4 ASP 262 HA -0.33 0.16 0.55 -0.75 4.63 4.26 1z1dA4 ASP 262 HB2 -0.06 0.03 0.08 -0.04 2.71 2.72 1z1dA4 ASP 262 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.71 1z1dA4 HIS 263 H -0.16 0.18 -0.59 -0.55 8.41 7.30 1z1dA4 HIS 263 HA -0.12 0.14 0.67 -0.75 4.63 4.56 1z1dA4 HIS 263 HB2 -0.10 -0.14 0.18 -0.04 3.26 3.17 1z1dA4 HIS 263 HB3 -0.06 -0.03 0.23 -0.04 3.20 3.30 1z1dA4 HIS 263 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.93 1z1dA4 HIS 263 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 1z1dA4 PHE 264 H -0.09 0.38 0.09 -0.55 8.34 8.17 1z1dA4 PHE 264 HA -0.00 0.16 0.72 -0.75 4.62 4.75 1z1dA4 PHE 264 HB2 -0.02 0.25 0.25 -0.04 3.15 3.59 1z1dA4 PHE 264 HB3 -0.03 -0.04 0.02 -0.04 3.06 2.97 1z1dA4 PHE 264 HD2 0.06 0.09 -0.12 -0.04 7.28 7.27 1z1dA4 PHE 264 HE2 0.28 -0.12 -0.02 -0.04 7.38 7.48 1z1dA4 PHE 264 HZ 0.24 -0.08 -0.01 -0.04 7.32 7.43 1z1dA4 LYS 265 H -0.05 0.50 0.23 -0.55 8.42 8.55 1z1dA4 LYS 265 HA -0.06 0.09 0.69 -0.75 4.32 4.29 1z1dA4 LYS 265 HB2 -0.06 0.17 -0.38 -0.04 1.87 1.56 1z1dA4 LYS 265 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 1z1dA4 LYS 265 HG2 -0.03 -0.05 -0.25 -0.04 1.46 1.09 1z1dA4 LYS 265 HG3 -0.04 0.06 -0.11 -0.04 1.46 1.33 1z1dA4 LYS 265 HD2 -0.04 -0.01 -0.33 -0.04 1.69 1.27 1z1dA4 LYS 265 HD3 0.01 -0.10 -0.09 -0.04 1.68 1.47 1z1dA4 LYS 265 HE2 0.02 -0.08 -0.08 -0.04 2.99 2.81 1z1dA4 LYS 265 HE3 -0.01 0.05 -0.08 -0.04 2.99 2.91 1z1dA4 SER 266 H -0.12 0.29 0.05 -0.55 8.46 8.13 1z1dA4 SER 266 HA -0.33 0.11 0.79 -0.75 4.49 4.30 1z1dA4 SER 266 HB2 -0.15 0.06 0.19 -0.04 3.95 4.01 1z1dA4 SER 266 HB3 -0.27 0.08 0.13 -0.04 3.93 3.83 1z1dA4 THR 267 H 0.00 0.13 0.10 -0.55 8.28 7.97 1z1dA4 THR 267 HA 0.02 0.18 0.53 -0.75 4.39 4.36 1z1dA4 THR 267 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 1z1dA4 THR 267 HG23 0.01 0.01 0.10 -0.04 1.22 1.30 1z1dA4 ASP 268 H 0.07 0.08 0.12 -0.55 8.40 8.13 1z1dA4 ASP 268 HA 0.07 0.07 0.44 -0.75 4.63 4.45 1z1dA4 ASP 268 HB2 0.09 0.04 0.13 -0.04 2.71 2.93 1z1dA4 ASP 268 HB3 0.07 0.01 0.04 -0.04 2.70 2.78 1z1dA4 ALA 269 H 0.06 0.20 -0.01 -0.55 8.40 8.11 1z1dA4 ALA 269 HA 0.03 0.18 0.57 -0.75 4.34 4.37 1z1dA4 ALA 269 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 1z1dA4 GLU 270 H 0.04 0.14 0.02 -0.55 8.60 8.26 1z1dA4 GLU 270 HA 0.09 0.18 0.31 -0.75 4.29 4.11 1z1dA4 GLU 270 HB2 0.05 0.00 0.08 -0.04 2.09 2.18 1z1dA4 GLU 270 HB3 0.06 0.00 0.04 -0.04 1.99 2.05 1z1dA4 GLU 270 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.30 1z1dA4 GLU 270 HG3 0.03 0.00 0.00 -0.04 2.34 2.33