============================================================================= 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 -18.670 7.281 0.857 -99.200 -91.000 HIS 35 0.900 -30.148 0.196 5.304 -99.200 -91.000 PHE 47 1.000 -12.850 -2.788 11.110 -99.200 -91.000 HIS 53 0.900 -11.950 -7.261 4.695 -99.200 -91.000 TYR 55 0.840 -8.941 -1.667 -4.883 -99.200 -91.000 HIS 62 0.900 -14.560 3.620 -9.926 -99.200 -91.000 PHE 63 1.000 -14.048 4.552 -1.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z1dA20 ALA 202 H 0.02 0.08 0.06 -0.55 8.40 8.01 1z1dA20 ALA 202 HA 0.02 -0.02 0.13 -0.75 4.34 3.71 1z1dA20 ALA 202 HB3 0.01 -0.03 0.01 -0.04 1.41 1.36 1z1dA20 ASN 203 H 0.02 0.14 0.04 -0.55 8.53 8.18 1z1dA20 ASN 203 HA 0.03 0.08 0.57 -0.75 4.76 4.68 1z1dA20 ASN 203 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 1z1dA20 ASN 203 HB3 0.01 0.03 0.20 -0.04 2.79 2.99 1z1dA20 ASN 203 HD21 0.02 0.13 -0.10 -0.04 7.03 7.03 1z1dA20 ASN 203 HD22 0.02 -0.09 -0.22 -0.04 7.74 7.41 1z1dA20 GLY 204 H 0.06 0.30 0.27 -0.55 8.43 8.51 1z1dA20 GLY 204 HA2 0.05 0.13 0.53 -0.51 4.01 4.20 1z1dA20 GLY 204 HA3 0.09 0.04 0.31 -0.51 4.01 3.93 1z1dA20 LEU 205 H 0.08 -0.02 -0.26 -0.55 8.37 7.61 1z1dA20 LEU 205 HA 0.13 0.14 0.61 -0.75 4.35 4.47 1z1dA20 LEU 205 HB2 0.05 0.01 -0.09 -0.04 1.64 1.56 1z1dA20 LEU 205 HB3 0.11 -0.07 0.04 -0.04 1.64 1.69 1z1dA20 LEU 205 HG 0.13 -0.08 0.01 -0.04 1.64 1.65 1z1dA20 LEU 205 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 1z1dA20 LEU 205 HD23 0.42 0.03 -0.08 -0.04 0.89 1.22 1z1dA20 THR 206 H -0.00 0.09 0.15 -0.55 8.28 7.97 1z1dA20 THR 206 HA -0.01 0.29 0.76 -0.75 4.39 4.67 1z1dA20 THR 206 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 1z1dA20 THR 206 HG23 -0.07 0.06 0.02 -0.04 1.22 1.19 1z1dA20 VAL 207 H -0.01 0.26 0.16 -0.55 8.24 8.10 1z1dA20 VAL 207 HA 0.00 0.12 0.33 -0.75 4.13 3.83 1z1dA20 VAL 207 HB -0.00 -0.01 0.07 -0.04 2.12 2.14 1z1dA20 VAL 207 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.94 1z1dA20 VAL 207 HG23 -0.00 0.03 0.09 -0.04 0.95 1.03 1z1dA20 ALA 208 H -0.00 0.08 -0.26 -0.55 8.40 7.67 1z1dA20 ALA 208 HA 0.02 0.14 0.40 -0.75 4.34 4.15 1z1dA20 ALA 208 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1z1dA20 GLN 209 H -0.00 0.09 -0.20 -0.55 8.47 7.81 1z1dA20 GLN 209 HA 0.00 0.08 0.44 -0.75 4.36 4.12 1z1dA20 GLN 209 HB2 0.03 -0.01 0.15 -0.04 2.15 2.28 1z1dA20 GLN 209 HB3 0.08 0.06 0.04 -0.04 2.02 2.17 1z1dA20 GLN 209 HG2 0.02 0.02 0.05 -0.04 2.40 2.45 1z1dA20 GLN 209 HG3 -0.02 -0.08 0.05 -0.04 2.39 2.30 1z1dA20 GLN 209 HE21 -0.10 -0.11 0.11 -0.04 6.97 6.82 1z1dA20 GLN 209 HE22 -0.39 0.12 0.06 -0.04 7.69 7.44 1z1dA20 ASN 210 H 0.01 0.58 -0.22 -0.55 8.53 8.35 1z1dA20 ASN 210 HA -0.01 0.04 0.33 -0.75 4.76 4.37 1z1dA20 ASN 210 HB2 0.00 0.01 0.09 -0.04 2.88 2.95 1z1dA20 ASN 210 HB3 -0.01 0.03 -0.09 -0.04 2.79 2.69 1z1dA20 ASN 210 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 1z1dA20 ASN 210 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 1z1dA20 GLN 211 H 0.00 0.48 -0.26 -0.55 8.47 8.14 1z1dA20 GLN 211 HA -0.00 0.06 0.38 -0.75 4.36 4.04 1z1dA20 GLN 211 HB2 0.02 0.12 0.15 -0.04 2.15 2.40 1z1dA20 GLN 211 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 1z1dA20 GLN 211 HG2 0.01 -0.01 0.01 -0.04 2.40 2.36 1z1dA20 GLN 211 HG3 0.01 0.08 0.07 -0.04 2.39 2.50 1z1dA20 GLN 211 HE21 0.02 0.34 -0.38 -0.04 6.97 6.91 1z1dA20 GLN 211 HE22 0.03 -0.07 -0.13 -0.04 7.69 7.48 1z1dA20 VAL 212 H -0.01 0.38 -0.18 -0.55 8.24 7.89 1z1dA20 VAL 212 HA -0.04 0.04 0.35 -0.75 4.13 3.73 1z1dA20 VAL 212 HB -0.02 0.05 0.14 -0.04 2.12 2.26 1z1dA20 VAL 212 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 1z1dA20 VAL 212 HG23 -0.06 0.08 0.03 -0.04 0.95 0.96 1z1dA20 LEU 213 H -0.01 0.68 -0.15 -0.55 8.37 8.34 1z1dA20 LEU 213 HA -0.01 0.01 0.31 -0.75 4.35 3.90 1z1dA20 LEU 213 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1z1dA20 LEU 213 HB3 -0.04 0.08 0.10 -0.04 1.64 1.75 1z1dA20 LEU 213 HG -0.06 -0.00 -0.22 -0.04 1.64 1.32 1z1dA20 LEU 213 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 1z1dA20 LEU 213 HD23 -0.27 0.01 -0.01 -0.04 0.89 0.58 1z1dA20 ASN 214 H -0.02 0.52 -0.23 -0.55 8.53 8.25 1z1dA20 ASN 214 HA -0.02 0.03 0.36 -0.75 4.76 4.38 1z1dA20 ASN 214 HB2 -0.02 0.09 0.10 -0.04 2.88 3.01 1z1dA20 ASN 214 HB3 -0.01 0.05 0.06 -0.04 2.79 2.85 1z1dA20 ASN 214 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 1z1dA20 ASN 214 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1z1dA20 LEU 215 H -0.01 0.59 -0.23 -0.55 8.37 8.17 1z1dA20 LEU 215 HA -0.01 0.01 0.31 -0.75 4.35 3.90 1z1dA20 LEU 215 HB2 -0.02 0.18 0.18 -0.04 1.64 1.94 1z1dA20 LEU 215 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.48 1z1dA20 LEU 215 HG -0.01 -0.06 -0.06 -0.04 1.64 1.47 1z1dA20 LEU 215 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1z1dA20 LEU 215 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 1z1dA20 ILE 216 H -0.02 0.46 -0.27 -0.55 8.25 7.87 1z1dA20 ILE 216 HA -0.02 -0.00 0.37 -0.75 4.18 3.77 1z1dA20 ILE 216 HB -0.01 0.13 0.05 -0.04 1.89 2.02 1z1dA20 ILE 216 HG12 -0.03 -0.05 -0.02 -0.04 1.49 1.35 1z1dA20 ILE 216 HG13 -0.03 0.28 0.07 -0.04 1.21 1.49 1z1dA20 ILE 216 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1z1dA20 ILE 216 HD13 -0.04 -0.04 -0.12 -0.04 0.88 0.64 1z1dA20 LYS 217 H -0.01 0.34 -0.24 -0.55 8.42 7.96 1z1dA20 LYS 217 HA 0.01 0.11 0.55 -0.75 4.32 4.23 1z1dA20 LYS 217 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 1z1dA20 LYS 217 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 1z1dA20 LYS 217 HG2 -0.01 -0.11 -0.18 -0.04 1.46 1.12 1z1dA20 LYS 217 HG3 -0.01 0.15 0.15 -0.04 1.46 1.72 1z1dA20 LYS 217 HD2 -0.01 -0.13 -0.11 -0.04 1.69 1.39 1z1dA20 LYS 217 HD3 -0.00 0.10 -0.43 -0.04 1.68 1.31 1z1dA20 LYS 217 HE2 0.01 0.09 -0.05 -0.04 2.99 2.99 1z1dA20 LYS 217 HE3 0.00 0.01 -0.22 -0.04 2.99 2.74 1z1dA20 ALA 218 H -0.01 0.38 -0.30 -0.55 8.40 7.93 1z1dA20 ALA 218 HA -0.00 0.09 0.62 -0.75 4.34 4.30 1z1dA20 ALA 218 HB3 -0.00 -0.04 0.04 -0.04 1.41 1.36 1z1dA20 CYS 219 H -0.01 0.17 -0.55 -0.55 8.50 7.56 1z1dA20 CYS 219 HA -0.01 0.03 0.52 -0.75 4.58 4.37 1z1dA20 CYS 219 HB2 -0.02 0.14 0.10 -0.04 2.97 3.15 1z1dA20 CYS 219 HB3 -0.01 0.06 0.05 -0.04 2.97 3.03 1z1dA20 PRO 220 HA 0.00 0.14 0.36 -0.51 4.44 4.43 1z1dA20 PRO 220 HB2 0.00 -0.04 0.12 -0.04 2.28 2.32 1z1dA20 PRO 220 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 1z1dA20 PRO 220 HG2 -0.00 -0.03 -0.01 -0.04 2.03 1.95 1z1dA20 PRO 220 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 1z1dA20 PRO 220 HD2 -0.00 0.01 0.22 -0.04 3.68 3.85 1z1dA20 PRO 220 HD3 -0.00 0.33 0.32 -0.04 3.65 4.25 1z1dA20 ARG 221 H -0.00 0.07 -0.72 -0.55 8.46 7.25 1z1dA20 ARG 221 HA 0.00 0.13 0.64 -0.75 4.34 4.35 1z1dA20 ARG 221 HB2 -0.02 0.33 0.17 -0.04 1.90 2.34 1z1dA20 ARG 221 HB3 -0.01 -0.15 0.06 -0.04 1.80 1.67 1z1dA20 ARG 221 HG2 -0.00 -0.00 -0.05 -0.04 1.67 1.57 1z1dA20 ARG 221 HG3 -0.01 0.04 0.05 -0.04 1.67 1.71 1z1dA20 ARG 221 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.20 1z1dA20 ARG 221 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1z1dA20 PRO 222 HA 0.02 0.14 0.36 -0.51 4.44 4.46 1z1dA20 PRO 222 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 1z1dA20 PRO 222 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1z1dA20 PRO 222 HG2 0.02 0.00 0.11 -0.04 2.03 2.11 1z1dA20 PRO 222 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 1z1dA20 PRO 222 HD2 0.01 0.01 0.23 -0.04 3.68 3.89 1z1dA20 PRO 222 HD3 0.01 0.28 0.32 -0.04 3.65 4.22 1z1dA20 GLU 223 H 0.03 0.07 -0.21 -0.55 8.60 7.93 1z1dA20 GLU 223 HA 0.14 0.14 0.48 -0.75 4.29 4.29 1z1dA20 GLU 223 HB2 -0.07 -0.03 -0.15 -0.04 2.09 1.79 1z1dA20 GLU 223 HB3 0.42 -0.02 0.04 -0.04 1.99 2.39 1z1dA20 GLU 223 HG2 0.10 -0.02 -0.02 -0.04 2.34 2.36 1z1dA20 GLU 223 HG3 0.07 -0.02 0.01 -0.04 2.34 2.35 1z1dA20 GLY 224 H -0.01 0.16 -0.62 -0.55 8.43 7.41 1z1dA20 GLY 224 HA2 -0.02 0.25 0.32 -0.51 4.01 4.05 1z1dA20 GLY 224 HA3 -0.06 0.12 0.81 -0.51 4.01 4.37 1z1dA20 LEU 225 H -0.07 0.41 0.20 -0.55 8.37 8.36 1z1dA20 LEU 225 HA -0.05 0.05 0.90 -0.75 4.35 4.49 1z1dA20 LEU 225 HB2 -0.03 0.13 -0.09 -0.04 1.64 1.62 1z1dA20 LEU 225 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.68 1z1dA20 LEU 225 HG -0.04 -0.02 -0.20 -0.04 1.64 1.34 1z1dA20 LEU 225 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 1z1dA20 LEU 225 HD23 -0.04 0.02 -0.22 -0.04 0.89 0.61 1z1dA20 ASN 226 H -0.06 0.12 0.06 -0.55 8.53 8.10 1z1dA20 ASN 226 HA -0.01 0.15 0.69 -0.75 4.76 4.84 1z1dA20 ASN 226 HB2 -0.03 0.06 0.11 -0.04 2.88 2.98 1z1dA20 ASN 226 HB3 0.04 -0.24 0.03 -0.04 2.79 2.59 1z1dA20 ASN 226 HD21 0.05 -0.11 -0.11 -0.04 7.03 6.82 1z1dA20 ASN 226 HD22 0.07 0.00 -0.17 -0.04 7.74 7.59 1z1dA20 PHE 227 H 0.29 0.75 0.40 -0.55 8.34 9.24 1z1dA20 PHE 227 HA 0.11 0.13 0.46 -0.75 4.62 4.56 1z1dA20 PHE 227 HB2 0.40 0.17 0.26 -0.04 3.15 3.94 1z1dA20 PHE 227 HB3 0.12 -0.07 0.13 -0.04 3.06 3.20 1z1dA20 PHE 227 HD2 0.05 0.02 -0.07 -0.04 7.28 7.24 1z1dA20 PHE 227 HE2 -0.04 -0.00 -0.09 -0.04 7.38 7.21 1z1dA20 PHE 227 HZ -0.00 0.05 0.00 -0.04 7.32 7.33 1z1dA20 GLN 228 H 0.17 0.09 -0.11 -0.55 8.47 8.07 1z1dA20 GLN 228 HA 0.08 0.12 0.41 -0.75 4.36 4.22 1z1dA20 GLN 228 HB2 0.04 0.08 0.02 -0.04 2.15 2.25 1z1dA20 GLN 228 HB3 0.09 0.00 0.07 -0.04 2.02 2.14 1z1dA20 GLN 228 HG2 0.05 -0.02 -0.00 -0.04 2.40 2.39 1z1dA20 GLN 228 HG3 0.03 -0.15 -0.06 -0.04 2.39 2.17 1z1dA20 GLN 228 HE21 0.01 -0.06 -0.08 -0.04 6.97 6.81 1z1dA20 GLN 228 HE22 0.01 0.06 -0.07 -0.04 7.69 7.65 1z1dA20 ASP 229 H 0.01 0.06 -0.52 -0.55 8.40 7.41 1z1dA20 ASP 229 HA -0.02 0.11 0.47 -0.75 4.63 4.43 1z1dA20 ASP 229 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 1z1dA20 ASP 229 HB3 -0.03 0.08 -0.00 -0.04 2.70 2.70 1z1dA20 LEU 230 H -0.09 0.42 -0.23 -0.55 8.37 7.93 1z1dA20 LEU 230 HA -0.12 0.06 0.35 -0.75 4.35 3.89 1z1dA20 LEU 230 HB2 -0.40 0.14 0.21 -0.04 1.64 1.55 1z1dA20 LEU 230 HB3 -0.32 -0.04 -0.05 -0.04 1.64 1.19 1z1dA20 LEU 230 HG -0.09 0.08 -0.11 -0.04 1.64 1.48 1z1dA20 LEU 230 HD13 -0.13 -0.03 -0.09 -0.04 0.93 0.63 1z1dA20 LEU 230 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 1z1dA20 LYS 231 H -0.22 0.41 -0.18 -0.55 8.42 7.88 1z1dA20 LYS 231 HA -0.16 0.20 0.32 -0.75 4.32 3.93 1z1dA20 LYS 231 HB2 -0.08 0.01 0.03 -0.04 1.87 1.79 1z1dA20 LYS 231 HB3 -0.19 -0.08 0.04 -0.04 1.79 1.52 1z1dA20 LYS 231 HG2 -0.07 0.09 0.07 -0.04 1.46 1.51 1z1dA20 LYS 231 HG3 -0.03 0.03 -0.17 -0.04 1.46 1.25 1z1dA20 LYS 231 HD2 0.03 -0.06 -0.00 -0.04 1.69 1.61 1z1dA20 LYS 231 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 1z1dA20 LYS 231 HE2 0.06 -0.06 0.09 -0.04 2.99 3.03 1z1dA20 LYS 231 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 1z1dA20 ASN 232 H -0.07 0.09 -0.67 -0.55 8.53 7.34 1z1dA20 ASN 232 HA -0.03 0.04 0.40 -0.75 4.76 4.42 1z1dA20 ASN 232 HB2 -0.02 0.04 0.10 -0.04 2.88 2.97 1z1dA20 ASN 232 HB3 -0.03 -0.00 0.21 -0.04 2.79 2.93 1z1dA20 ASN 232 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.92 1z1dA20 ASN 232 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 1z1dA20 GLN 233 H -0.05 0.69 -0.04 -0.55 8.47 8.53 1z1dA20 GLN 233 HA -0.01 0.04 0.49 -0.75 4.36 4.13 1z1dA20 GLN 233 HB2 -0.04 0.05 0.12 -0.04 2.15 2.24 1z1dA20 GLN 233 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.93 1z1dA20 GLN 233 HG2 -0.02 0.01 0.07 -0.04 2.40 2.41 1z1dA20 GLN 233 HG3 -0.02 -0.02 -0.01 -0.04 2.39 2.30 1z1dA20 GLN 233 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 1z1dA20 GLN 233 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1z1dA20 LEU 234 H -0.08 0.55 -0.16 -0.55 8.37 8.14 1z1dA20 LEU 234 HA -0.04 0.08 0.74 -0.75 4.35 4.38 1z1dA20 LEU 234 HB2 -0.21 0.12 0.17 -0.04 1.64 1.68 1z1dA20 LEU 234 HB3 -0.46 -0.11 0.03 -0.04 1.64 1.06 1z1dA20 LEU 234 HG -0.08 0.04 -0.00 -0.04 1.64 1.56 1z1dA20 LEU 234 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 1z1dA20 LEU 234 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 1z1dA20 LYS 235 H 0.02 0.39 -0.17 -0.55 8.42 8.11 1z1dA20 LYS 235 HA -0.04 0.27 0.47 -0.75 4.32 4.27 1z1dA20 LYS 235 HB2 0.04 -0.06 0.04 -0.04 1.87 1.85 1z1dA20 LYS 235 HB3 0.01 -0.06 0.10 -0.04 1.79 1.80 1z1dA20 LYS 235 HG2 -0.01 0.13 0.05 -0.04 1.46 1.59 1z1dA20 LYS 235 HG3 0.01 0.12 0.02 -0.04 1.46 1.56 1z1dA20 LYS 235 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 1z1dA20 LYS 235 HD3 0.00 -0.07 0.04 -0.04 1.68 1.62 1z1dA20 LYS 235 HE2 0.01 0.01 0.06 -0.04 2.99 3.03 1z1dA20 LYS 235 HE3 0.00 -0.09 0.03 -0.04 2.99 2.89 1z1dA20 HIS 236 H 0.03 0.07 -0.35 -0.55 8.41 7.62 1z1dA20 HIS 236 HA -0.02 0.14 0.54 -0.75 4.63 4.54 1z1dA20 HIS 236 HB2 -0.02 -0.01 0.14 -0.04 3.26 3.33 1z1dA20 HIS 236 HB3 -0.02 0.01 0.05 -0.04 3.20 3.20 1z1dA20 HIS 236 HD2 -0.02 -0.04 -0.06 -0.04 6.97 6.81 1z1dA20 HIS 236 HE1 -0.03 0.04 -0.04 -0.04 7.75 7.68 1z1dA20 MET 237 H -0.20 0.41 -0.85 -0.55 8.47 7.28 1z1dA20 MET 237 HA -0.12 0.06 0.87 -0.75 4.52 4.57 1z1dA20 MET 237 HB2 -0.34 0.17 0.00 -0.04 2.15 1.94 1z1dA20 MET 237 HB3 -0.18 -0.03 -0.11 -0.04 2.03 1.66 1z1dA20 MET 237 HG2 -0.41 0.03 -0.23 -0.04 2.63 1.97 1z1dA20 MET 237 HG3 -0.22 -0.01 -0.08 -0.04 2.56 2.21 1z1dA20 MET 237 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.98 1z1dA20 SER 238 H -0.05 0.10 0.11 -0.55 8.46 8.06 1z1dA20 SER 238 HA -0.03 0.23 0.61 -0.75 4.49 4.55 1z1dA20 SER 238 HB2 -0.01 -0.20 0.10 -0.04 3.95 3.80 1z1dA20 SER 238 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 1z1dA20 VAL 239 H 0.00 0.24 0.19 -0.55 8.24 8.13 1z1dA20 VAL 239 HA -0.01 0.14 0.39 -0.75 4.13 3.89 1z1dA20 VAL 239 HB 0.08 -0.03 0.14 -0.04 2.12 2.27 1z1dA20 VAL 239 HG13 0.33 0.01 -0.09 -0.04 0.97 1.18 1z1dA20 VAL 239 HG23 0.05 0.04 0.07 -0.04 0.95 1.07 1z1dA20 SER 240 H 0.04 0.10 -0.13 -0.55 8.46 7.93 1z1dA20 SER 240 HA 0.07 0.13 0.38 -0.75 4.49 4.31 1z1dA20 SER 240 HB2 0.02 0.08 -0.03 -0.04 3.95 3.98 1z1dA20 SER 240 HB3 0.03 0.07 0.08 -0.04 3.93 4.08 1z1dA20 SER 241 H 0.01 0.05 -0.28 -0.55 8.46 7.70 1z1dA20 SER 241 HA 0.00 0.08 0.39 -0.75 4.49 4.21 1z1dA20 SER 241 HB2 -0.04 0.10 0.03 -0.04 3.95 4.00 1z1dA20 SER 241 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 1z1dA20 ILE 242 H -0.02 0.61 -0.19 -0.55 8.25 8.10 1z1dA20 ILE 242 HA -0.06 0.01 0.37 -0.75 4.18 3.75 1z1dA20 ILE 242 HB -0.17 0.07 0.10 -0.04 1.89 1.84 1z1dA20 ILE 242 HG12 -0.14 0.12 -0.16 -0.04 1.49 1.28 1z1dA20 ILE 242 HG13 -0.25 0.06 -0.21 -0.04 1.21 0.77 1z1dA20 ILE 242 HG23 -0.45 -0.01 -0.14 -0.04 0.93 0.29 1z1dA20 ILE 242 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.59 1z1dA20 LYS 243 H 0.18 0.64 -0.18 -0.55 8.42 8.50 1z1dA20 LYS 243 HA 0.31 0.02 0.38 -0.75 4.32 4.27 1z1dA20 LYS 243 HB2 0.27 0.07 0.13 -0.04 1.87 2.30 1z1dA20 LYS 243 HB3 0.10 0.10 0.13 -0.04 1.79 2.08 1z1dA20 LYS 243 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.40 1z1dA20 LYS 243 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.37 1z1dA20 LYS 243 HD2 -0.38 -0.01 0.02 -0.04 1.69 1.29 1z1dA20 LYS 243 HD3 -0.19 0.00 0.00 -0.04 1.68 1.45 1z1dA20 LYS 243 HE2 -0.00 -0.06 0.10 -0.04 2.99 2.99 1z1dA20 LYS 243 HE3 -0.24 0.03 0.01 -0.04 2.99 2.75 1z1dA20 GLN 244 H 0.06 0.44 -0.26 -0.55 8.47 8.17 1z1dA20 GLN 244 HA 0.05 0.05 0.46 -0.75 4.36 4.16 1z1dA20 GLN 244 HB2 0.01 0.11 0.20 -0.04 2.15 2.43 1z1dA20 GLN 244 HB3 0.01 -0.04 0.03 -0.04 2.02 1.99 1z1dA20 GLN 244 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 1z1dA20 GLN 244 HG3 0.03 0.21 0.09 -0.04 2.39 2.68 1z1dA20 GLN 244 HE21 0.01 0.01 0.00 -0.04 6.97 6.94 1z1dA20 GLN 244 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 1z1dA20 ALA 245 H 0.03 0.61 -0.08 -0.55 8.40 8.40 1z1dA20 ALA 245 HA 0.07 -0.01 0.45 -0.75 4.34 4.10 1z1dA20 ALA 245 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1z1dA20 VAL 246 H 0.03 0.74 -0.14 -0.55 8.24 8.32 1z1dA20 VAL 246 HA -0.07 -0.00 0.36 -0.75 4.13 3.67 1z1dA20 VAL 246 HB -0.00 0.12 0.16 -0.04 2.12 2.36 1z1dA20 VAL 246 HG13 -0.57 -0.01 -0.16 -0.04 0.97 0.19 1z1dA20 VAL 246 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.84 1z1dA20 ASP 247 H 0.04 0.48 -0.29 -0.55 8.40 8.08 1z1dA20 ASP 247 HA 0.02 0.03 0.42 -0.75 4.63 4.35 1z1dA20 ASP 247 HB2 0.04 0.02 0.13 -0.04 2.71 2.87 1z1dA20 ASP 247 HB3 0.07 0.14 0.22 -0.04 2.70 3.09 1z1dA20 PHE 248 H 0.18 0.55 -0.09 -0.55 8.34 8.43 1z1dA20 PHE 248 HA 0.00 0.05 0.46 -0.75 4.62 4.38 1z1dA20 PHE 248 HB2 0.01 0.04 0.15 -0.04 3.15 3.31 1z1dA20 PHE 248 HB3 0.02 0.05 0.18 -0.04 3.06 3.26 1z1dA20 PHE 248 HD2 0.03 -0.01 -0.03 -0.04 7.28 7.23 1z1dA20 PHE 248 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 1z1dA20 PHE 248 HZ 0.02 0.04 -0.03 -0.04 7.32 7.31 1z1dA20 LEU 249 H 0.14 0.72 -0.06 -0.55 8.37 8.62 1z1dA20 LEU 249 HA 0.11 0.03 0.43 -0.75 4.35 4.17 1z1dA20 LEU 249 HB2 0.04 0.11 0.12 -0.04 1.64 1.87 1z1dA20 LEU 249 HB3 0.12 -0.07 0.03 -0.04 1.64 1.67 1z1dA20 LEU 249 HG 0.15 0.23 0.07 -0.04 1.64 2.05 1z1dA20 LEU 249 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 1z1dA20 LEU 249 HD23 0.20 -0.02 -0.02 -0.04 0.89 1.00 1z1dA20 SER 250 H -0.00 0.60 -0.24 -0.55 8.46 8.26 1z1dA20 SER 250 HA 0.02 0.19 0.57 -0.75 4.49 4.52 1z1dA20 SER 250 HB2 0.01 0.06 0.17 -0.04 3.95 4.15 1z1dA20 SER 250 HB3 0.06 -0.04 0.06 -0.04 3.93 3.97 1z1dA20 ASN 251 H -0.08 0.56 -0.11 -0.55 8.53 8.35 1z1dA20 ASN 251 HA -0.08 0.03 0.46 -0.75 4.76 4.42 1z1dA20 ASN 251 HB2 -0.09 0.19 0.27 -0.04 2.88 3.21 1z1dA20 ASN 251 HB3 -0.23 -0.01 0.01 -0.04 2.79 2.52 1z1dA20 ASN 251 HD21 0.00 0.10 0.03 -0.04 7.03 7.12 1z1dA20 ASN 251 HD22 0.00 -0.06 0.02 -0.04 7.74 7.66 1z1dA20 GLU 252 H -0.33 0.38 -0.30 -0.55 8.60 7.81 1z1dA20 GLU 252 HA -0.33 0.07 0.59 -0.75 4.29 3.87 1z1dA20 GLU 252 HB2 -0.70 0.03 0.16 -0.04 2.09 1.54 1z1dA20 GLU 252 HB3 -0.95 -0.03 0.12 -0.04 1.99 1.09 1z1dA20 GLU 252 HG2 -0.63 -0.01 -0.01 -0.04 2.34 1.64 1z1dA20 GLU 252 HG3 -0.84 0.00 -0.00 -0.04 2.34 1.45 1z1dA20 GLY 253 H -0.19 0.22 -0.68 -0.55 8.43 7.23 1z1dA20 GLY 253 HA2 -0.06 0.12 0.33 -0.51 4.01 3.90 1z1dA20 GLY 253 HA3 -0.11 0.05 0.51 -0.51 4.01 3.95 1z1dA20 HIS 254 H -0.21 0.48 0.03 -0.55 8.41 8.16 1z1dA20 HIS 254 HA 0.03 0.15 0.63 -0.75 4.63 4.67 1z1dA20 HIS 254 HB2 0.00 -0.08 0.16 -0.04 3.26 3.31 1z1dA20 HIS 254 HB3 0.02 -0.03 0.03 -0.04 3.20 3.17 1z1dA20 HIS 254 HD2 -0.02 -0.11 0.06 -0.04 6.97 6.85 1z1dA20 HIS 254 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.67 1z1dA20 ILE 255 H 0.12 0.21 -0.12 -0.55 8.25 7.90 1z1dA20 ILE 255 HA 0.19 0.15 1.06 -0.75 4.18 4.83 1z1dA20 ILE 255 HB 0.04 0.07 0.09 -0.04 1.89 2.05 1z1dA20 ILE 255 HG12 0.04 -0.13 -0.20 -0.04 1.49 1.16 1z1dA20 ILE 255 HG13 0.02 0.04 -0.30 -0.04 1.21 0.93 1z1dA20 ILE 255 HG23 0.05 -0.03 -0.23 -0.04 0.93 0.67 1z1dA20 ILE 255 HD13 -0.15 -0.01 -0.05 -0.04 0.88 0.63 1z1dA20 TYR 256 H 0.02 0.68 0.36 -0.55 8.29 8.81 1z1dA20 TYR 256 HA 0.17 0.02 0.48 -0.75 4.56 4.48 1z1dA20 TYR 256 HB2 0.08 -0.00 0.09 -0.04 3.06 3.19 1z1dA20 TYR 256 HB3 0.06 0.17 -0.19 -0.04 2.98 2.99 1z1dA20 TYR 256 HD2 0.06 0.13 -0.39 -0.04 7.15 6.92 1z1dA20 TYR 256 HE2 0.05 0.03 -0.37 -0.04 6.85 6.52 1z1dA20 SER 257 H 0.29 0.14 0.15 -0.55 8.46 8.49 1z1dA20 SER 257 HA -0.16 0.18 0.82 -0.75 4.49 4.58 1z1dA20 SER 257 HB2 -0.06 -0.01 -0.11 -0.04 3.95 3.73 1z1dA20 SER 257 HB3 -0.33 0.04 0.05 -0.04 3.93 3.64 1z1dA20 THR 258 H -0.06 0.61 0.31 -0.55 8.28 8.59 1z1dA20 THR 258 HA 0.18 0.17 0.56 -0.75 4.39 4.54 1z1dA20 THR 258 HB -0.06 -0.20 0.16 -0.04 4.32 4.18 1z1dA20 THR 258 HG23 0.09 0.02 -0.05 -0.04 1.22 1.25 1z1dA20 VAL 259 H -0.11 0.08 0.16 -0.55 8.24 7.82 1z1dA20 VAL 259 HA -0.04 0.26 0.79 -0.75 4.13 4.39 1z1dA20 VAL 259 HB -0.08 -0.01 0.19 -0.04 2.12 2.18 1z1dA20 VAL 259 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.77 1z1dA20 VAL 259 HG23 -0.23 -0.02 -0.04 -0.04 0.95 0.62 1z1dA20 ASP 260 H -0.09 0.26 0.08 -0.55 8.40 8.11 1z1dA20 ASP 260 HA -0.07 0.21 0.65 -0.75 4.63 4.65 1z1dA20 ASP 260 HB2 -0.07 0.24 -0.08 -0.04 2.71 2.76 1z1dA20 ASP 260 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.64 1z1dA20 ASP 261 H -0.09 0.20 0.16 -0.55 8.40 8.12 1z1dA20 ASP 261 HA -0.22 0.18 0.41 -0.75 4.63 4.25 1z1dA20 ASP 261 HB2 -0.09 -0.03 0.05 -0.04 2.71 2.60 1z1dA20 ASP 261 HB3 -0.10 0.06 0.07 -0.04 2.70 2.68 1z1dA20 ASP 262 H -0.12 0.00 -0.12 -0.55 8.40 7.61 1z1dA20 ASP 262 HA -0.03 0.23 0.81 -0.75 4.63 4.88 1z1dA20 ASP 262 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 1z1dA20 ASP 262 HB3 0.02 0.05 0.02 -0.04 2.70 2.75 1z1dA20 HIS 263 H -0.10 -0.08 -0.28 -0.55 8.41 7.41 1z1dA20 HIS 263 HA -0.07 0.06 0.53 -0.75 4.63 4.40 1z1dA20 HIS 263 HB2 -0.10 -0.07 0.09 -0.04 3.26 3.15 1z1dA20 HIS 263 HB3 -0.14 -0.16 0.26 -0.04 3.20 3.11 1z1dA20 HIS 263 HD2 -0.03 -0.06 -0.03 -0.04 6.97 6.81 1z1dA20 HIS 263 HE1 -0.03 0.12 0.03 -0.04 7.75 7.83 1z1dA20 PHE 264 H -0.03 0.19 0.29 -0.55 8.34 8.23 1z1dA20 PHE 264 HA -0.08 0.22 1.04 -0.75 4.62 5.04 1z1dA20 PHE 264 HB2 0.01 0.06 0.13 -0.04 3.15 3.30 1z1dA20 PHE 264 HB3 -0.03 0.03 -0.01 -0.04 3.06 3.02 1z1dA20 PHE 264 HD2 0.11 0.01 -0.25 -0.04 7.28 7.11 1z1dA20 PHE 264 HE2 -0.04 -0.06 -0.04 -0.04 7.38 7.20 1z1dA20 PHE 264 HZ -0.07 -0.03 -0.01 -0.04 7.32 7.16 1z1dA20 LYS 265 H -0.18 0.77 0.41 -0.55 8.42 8.88 1z1dA20 LYS 265 HA -0.08 0.13 0.77 -0.75 4.32 4.39 1z1dA20 LYS 265 HB2 -0.58 -0.03 -0.06 -0.04 1.87 1.16 1z1dA20 LYS 265 HB3 -0.12 0.08 0.08 -0.04 1.79 1.80 1z1dA20 LYS 265 HG2 -0.09 0.24 -0.06 -0.04 1.46 1.51 1z1dA20 LYS 265 HG3 0.00 -0.17 -0.24 -0.04 1.46 1.01 1z1dA20 LYS 265 HD2 0.12 -0.05 -0.06 -0.04 1.69 1.67 1z1dA20 LYS 265 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1z1dA20 LYS 265 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 1z1dA20 LYS 265 HE3 -0.01 0.02 -0.41 -0.04 2.99 2.55 1z1dA20 SER 266 H -0.01 0.23 0.15 -0.55 8.46 8.28 1z1dA20 SER 266 HA 0.12 0.12 1.07 -0.75 4.49 5.04 1z1dA20 SER 266 HB2 0.07 0.07 -0.12 -0.04 3.95 3.94 1z1dA20 SER 266 HB3 0.05 -0.04 -0.09 -0.04 3.93 3.81 1z1dA20 THR 267 H 0.20 0.72 0.28 -0.55 8.28 8.94 1z1dA20 THR 267 HA 0.15 0.16 0.90 -0.75 4.39 4.85 1z1dA20 THR 267 HB 0.05 0.03 -0.02 -0.04 4.32 4.35 1z1dA20 THR 267 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 1z1dA20 ASP 268 H 0.13 0.37 0.26 -0.55 8.40 8.62 1z1dA20 ASP 268 HA 0.07 0.12 0.81 -0.75 4.63 4.88 1z1dA20 ASP 268 HB2 0.07 -0.00 0.10 -0.04 2.71 2.83 1z1dA20 ASP 268 HB3 0.16 0.15 0.17 -0.04 2.70 3.15 1z1dA20 ALA 269 H 0.05 0.42 -0.29 -0.55 8.40 8.04 1z1dA20 ALA 269 HA -0.04 0.02 0.45 -0.75 4.34 4.02 1z1dA20 ALA 269 HB3 0.01 0.02 -0.13 -0.04 1.41 1.27 1z1dA20 GLU 270 H -0.02 0.23 -0.04 -0.55 8.60 8.23 1z1dA20 GLU 270 HA 0.00 0.30 0.63 -0.75 4.29 4.48 1z1dA20 GLU 270 HB2 0.01 -0.04 -0.10 -0.04 2.09 1.92 1z1dA20 GLU 270 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 1z1dA20 GLU 270 HG2 0.02 0.14 -0.06 -0.04 2.34 2.39 1z1dA20 GLU 270 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.26