============================================================================= 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 -18.406 -7.557 0.103 -99.200 -91.000 HIS 35 0.900 -28.784 -0.541 -6.413 -99.200 -91.000 PHE 47 1.000 -11.363 1.121 -11.032 -99.200 -91.000 HIS 53 0.900 -11.692 6.691 -4.722 -99.200 -91.000 TYR 55 0.840 -8.917 2.601 5.939 -99.200 -91.000 HIS 62 0.900 -15.111 -1.909 10.607 -99.200 -91.000 PHE 63 1.000 -13.668 -3.916 2.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z1dA2 ALA 202 H 0.01 -0.06 0.12 -0.55 8.40 7.93 1z1dA2 ALA 202 HA 0.02 -0.02 0.17 -0.75 4.34 3.76 1z1dA2 ALA 202 HB3 0.01 -0.02 0.02 -0.04 1.41 1.37 1z1dA2 ASN 203 H 0.01 -0.01 0.08 -0.55 8.53 8.07 1z1dA2 ASN 203 HA 0.03 0.10 0.63 -0.75 4.76 4.76 1z1dA2 ASN 203 HB2 0.00 0.01 0.09 -0.04 2.88 2.95 1z1dA2 ASN 203 HB3 0.00 0.03 0.13 -0.04 2.79 2.92 1z1dA2 ASN 203 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.91 1z1dA2 ASN 203 HD22 -0.02 -0.07 -0.13 -0.04 7.74 7.48 1z1dA2 GLY 204 H 0.06 0.16 0.20 -0.55 8.43 8.31 1z1dA2 GLY 204 HA2 0.06 0.18 0.64 -0.51 4.01 4.39 1z1dA2 GLY 204 HA3 0.12 0.05 0.32 -0.51 4.01 3.98 1z1dA2 LEU 205 H 0.04 -0.00 -0.12 -0.55 8.37 7.74 1z1dA2 LEU 205 HA -0.05 0.20 0.81 -0.75 4.35 4.55 1z1dA2 LEU 205 HB2 -0.00 0.01 -0.01 -0.04 1.64 1.60 1z1dA2 LEU 205 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 1z1dA2 LEU 205 HG 0.20 -0.02 -0.21 -0.04 1.64 1.57 1z1dA2 LEU 205 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 1z1dA2 LEU 205 HD23 0.17 0.01 -0.06 -0.04 0.89 0.98 1z1dA2 THR 206 H -0.10 0.08 0.15 -0.55 8.28 7.86 1z1dA2 THR 206 HA -0.04 0.29 0.73 -0.75 4.39 4.61 1z1dA2 THR 206 HB -0.05 -0.13 0.13 -0.04 4.32 4.23 1z1dA2 THR 206 HG23 -0.07 0.06 0.01 -0.04 1.22 1.18 1z1dA2 VAL 207 H -0.03 0.24 0.16 -0.55 8.24 8.05 1z1dA2 VAL 207 HA -0.02 0.13 0.36 -0.75 4.13 3.85 1z1dA2 VAL 207 HB -0.02 -0.03 0.11 -0.04 2.12 2.14 1z1dA2 VAL 207 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 1z1dA2 VAL 207 HG23 -0.02 0.03 0.09 -0.04 0.95 1.01 1z1dA2 ALA 208 H -0.02 0.09 -0.13 -0.55 8.40 7.79 1z1dA2 ALA 208 HA 0.02 0.15 0.40 -0.75 4.34 4.15 1z1dA2 ALA 208 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1z1dA2 GLN 209 H -0.05 0.04 -0.27 -0.55 8.47 7.64 1z1dA2 GLN 209 HA -0.04 0.09 0.44 -0.75 4.36 4.09 1z1dA2 GLN 209 HB2 -0.07 -0.05 0.14 -0.04 2.15 2.12 1z1dA2 GLN 209 HB3 -0.03 0.07 0.05 -0.04 2.02 2.06 1z1dA2 GLN 209 HG2 -0.08 0.04 0.03 -0.04 2.40 2.36 1z1dA2 GLN 209 HG3 -0.10 -0.08 0.05 -0.04 2.39 2.21 1z1dA2 GLN 209 HE21 -0.23 -0.14 0.10 -0.04 6.97 6.66 1z1dA2 GLN 209 HE22 -0.64 0.14 0.06 -0.04 7.69 7.21 1z1dA2 ASN 210 H -0.03 0.58 -0.21 -0.55 8.53 8.32 1z1dA2 ASN 210 HA -0.04 0.02 0.35 -0.75 4.76 4.34 1z1dA2 ASN 210 HB2 -0.03 0.11 -0.04 -0.04 2.88 2.88 1z1dA2 ASN 210 HB3 -0.02 0.08 -0.00 -0.04 2.79 2.80 1z1dA2 ASN 210 HD21 -0.03 0.01 -0.19 -0.04 7.03 6.78 1z1dA2 ASN 210 HD22 -0.03 0.07 -0.04 -0.04 7.74 7.70 1z1dA2 GLN 211 H -0.01 0.42 -0.30 -0.55 8.47 8.03 1z1dA2 GLN 211 HA -0.00 0.05 0.35 -0.75 4.36 4.00 1z1dA2 GLN 211 HB2 0.03 0.17 0.15 -0.04 2.15 2.46 1z1dA2 GLN 211 HB3 0.06 -0.01 -0.05 -0.04 2.02 1.98 1z1dA2 GLN 211 HG2 0.03 -0.01 0.01 -0.04 2.40 2.39 1z1dA2 GLN 211 HG3 0.01 0.07 0.06 -0.04 2.39 2.49 1z1dA2 GLN 211 HE21 0.02 0.28 -0.39 -0.04 6.97 6.83 1z1dA2 GLN 211 HE22 0.04 -0.06 -0.11 -0.04 7.69 7.51 1z1dA2 VAL 212 H -0.03 0.30 -0.23 -0.55 8.24 7.73 1z1dA2 VAL 212 HA -0.07 0.06 0.36 -0.75 4.13 3.72 1z1dA2 VAL 212 HB -0.06 0.07 0.11 -0.04 2.12 2.21 1z1dA2 VAL 212 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.72 1z1dA2 VAL 212 HG23 -0.09 0.07 0.05 -0.04 0.95 0.94 1z1dA2 LEU 213 H -0.04 0.56 -0.13 -0.55 8.37 8.21 1z1dA2 LEU 213 HA -0.04 0.02 0.29 -0.75 4.35 3.86 1z1dA2 LEU 213 HB2 -0.05 0.00 0.07 -0.04 1.64 1.63 1z1dA2 LEU 213 HB3 -0.07 0.05 0.12 -0.04 1.64 1.71 1z1dA2 LEU 213 HG -0.10 -0.01 -0.26 -0.04 1.64 1.22 1z1dA2 LEU 213 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 1z1dA2 LEU 213 HD23 -0.40 0.00 -0.00 -0.04 0.89 0.45 1z1dA2 ASN 214 H -0.04 0.72 -0.11 -0.55 8.53 8.55 1z1dA2 ASN 214 HA -0.03 -0.04 0.28 -0.75 4.76 4.21 1z1dA2 ASN 214 HB2 -0.03 -0.01 0.07 -0.04 2.88 2.87 1z1dA2 ASN 214 HB3 -0.02 0.10 0.09 -0.04 2.79 2.91 1z1dA2 ASN 214 HD21 -0.02 -0.12 -0.01 -0.04 7.03 6.84 1z1dA2 ASN 214 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 1z1dA2 LEU 215 H -0.03 0.46 -0.37 -0.55 8.37 7.88 1z1dA2 LEU 215 HA -0.02 0.03 0.29 -0.75 4.35 3.89 1z1dA2 LEU 215 HB2 -0.03 0.23 0.16 -0.04 1.64 1.95 1z1dA2 LEU 215 HB3 -0.04 -0.04 -0.08 -0.04 1.64 1.45 1z1dA2 LEU 215 HG -0.02 -0.05 -0.06 -0.04 1.64 1.47 1z1dA2 LEU 215 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 1z1dA2 LEU 215 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 1z1dA2 ILE 216 H -0.03 0.43 -0.28 -0.55 8.25 7.81 1z1dA2 ILE 216 HA -0.03 -0.00 0.34 -0.75 4.18 3.74 1z1dA2 ILE 216 HB -0.02 0.13 0.06 -0.04 1.89 2.02 1z1dA2 ILE 216 HG12 -0.05 -0.04 -0.02 -0.04 1.49 1.34 1z1dA2 ILE 216 HG13 -0.05 0.37 0.09 -0.04 1.21 1.58 1z1dA2 ILE 216 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.72 1z1dA2 ILE 216 HD13 -0.07 -0.05 -0.13 -0.04 0.88 0.58 1z1dA2 LYS 217 H -0.01 0.38 -0.29 -0.55 8.42 7.94 1z1dA2 LYS 217 HA 0.00 0.16 0.77 -0.75 4.32 4.51 1z1dA2 LYS 217 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 1z1dA2 LYS 217 HB3 0.02 -0.07 -0.05 -0.04 1.79 1.64 1z1dA2 LYS 217 HG2 -0.01 -0.13 -0.33 -0.04 1.46 0.95 1z1dA2 LYS 217 HG3 -0.02 0.24 0.00 -0.04 1.46 1.64 1z1dA2 LYS 217 HD2 -0.02 -0.24 -0.13 -0.04 1.69 1.25 1z1dA2 LYS 217 HD3 -0.01 0.28 -0.29 -0.04 1.68 1.61 1z1dA2 LYS 217 HE2 0.00 0.06 -0.06 -0.04 2.99 2.95 1z1dA2 LYS 217 HE3 -0.00 0.27 -0.10 -0.04 2.99 3.11 1z1dA2 ALA 218 H -0.01 0.24 -0.51 -0.55 8.40 7.57 1z1dA2 ALA 218 HA -0.00 0.16 0.85 -0.75 4.34 4.59 1z1dA2 ALA 218 HB3 -0.01 -0.04 0.02 -0.04 1.41 1.35 1z1dA2 CYS 219 H -0.01 0.13 -0.25 -0.55 8.50 7.81 1z1dA2 CYS 219 HA -0.01 0.09 0.59 -0.75 4.58 4.49 1z1dA2 CYS 219 HB2 -0.02 0.12 0.07 -0.04 2.97 3.11 1z1dA2 CYS 219 HB3 -0.02 0.01 0.08 -0.04 2.97 3.00 1z1dA2 PRO 220 HA 0.00 0.12 0.37 -0.51 4.44 4.43 1z1dA2 PRO 220 HB2 0.00 -0.03 0.23 -0.04 2.28 2.44 1z1dA2 PRO 220 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1z1dA2 PRO 220 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.06 1z1dA2 PRO 220 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 1z1dA2 PRO 220 HD2 -0.00 0.03 0.11 -0.04 3.68 3.78 1z1dA2 PRO 220 HD3 -0.00 0.28 0.38 -0.04 3.65 4.27 1z1dA2 ARG 221 H -0.00 0.62 -0.62 -0.55 8.46 7.91 1z1dA2 ARG 221 HA 0.01 0.22 0.94 -0.75 4.34 4.75 1z1dA2 ARG 221 HB2 -0.01 0.19 0.08 -0.04 1.90 2.12 1z1dA2 ARG 221 HB3 0.00 -0.13 0.06 -0.04 1.80 1.69 1z1dA2 ARG 221 HG2 0.00 0.16 -0.33 -0.04 1.67 1.46 1z1dA2 ARG 221 HG3 -0.01 0.01 -0.17 -0.04 1.67 1.47 1z1dA2 ARG 221 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1z1dA2 ARG 221 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.14 1z1dA2 PRO 222 HA 0.03 0.15 0.40 -0.51 4.44 4.50 1z1dA2 PRO 222 HB2 0.04 0.00 -0.02 -0.04 2.28 2.26 1z1dA2 PRO 222 HB3 0.03 0.05 0.10 -0.04 2.02 2.17 1z1dA2 PRO 222 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 1z1dA2 PRO 222 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1z1dA2 PRO 222 HD2 0.02 0.04 0.21 -0.04 3.68 3.92 1z1dA2 PRO 222 HD3 0.01 0.25 0.24 -0.04 3.65 4.11 1z1dA2 GLU 223 H 0.03 0.07 -0.31 -0.55 8.60 7.84 1z1dA2 GLU 223 HA 0.19 0.11 0.49 -0.75 4.29 4.33 1z1dA2 GLU 223 HB2 -0.01 0.04 -0.13 -0.04 2.09 1.94 1z1dA2 GLU 223 HB3 0.21 -0.06 0.01 -0.04 1.99 2.11 1z1dA2 GLU 223 HG2 0.12 -0.02 -0.02 -0.04 2.34 2.38 1z1dA2 GLU 223 HG3 0.13 0.02 -0.06 -0.04 2.34 2.38 1z1dA2 GLY 224 H -0.02 0.21 -0.46 -0.55 8.43 7.61 1z1dA2 GLY 224 HA2 -0.04 0.19 0.39 -0.51 4.01 4.04 1z1dA2 GLY 224 HA3 -0.10 0.11 0.82 -0.51 4.01 4.33 1z1dA2 LEU 225 H -0.09 0.45 0.20 -0.55 8.37 8.38 1z1dA2 LEU 225 HA -0.05 0.06 0.91 -0.75 4.35 4.52 1z1dA2 LEU 225 HB2 -0.03 0.12 -0.08 -0.04 1.64 1.60 1z1dA2 LEU 225 HB3 -0.03 -0.04 0.14 -0.04 1.64 1.67 1z1dA2 LEU 225 HG -0.04 -0.04 -0.19 -0.04 1.64 1.32 1z1dA2 LEU 225 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 1z1dA2 LEU 225 HD23 -0.05 0.03 -0.30 -0.04 0.89 0.54 1z1dA2 ASN 226 H -0.05 0.13 0.02 -0.55 8.53 8.08 1z1dA2 ASN 226 HA -0.00 0.16 0.70 -0.75 4.76 4.86 1z1dA2 ASN 226 HB2 -0.00 0.05 0.10 -0.04 2.88 2.99 1z1dA2 ASN 226 HB3 0.05 -0.24 0.03 -0.04 2.79 2.59 1z1dA2 ASN 226 HD21 0.05 -0.13 -0.18 -0.04 7.03 6.73 1z1dA2 ASN 226 HD22 0.10 -0.01 -0.23 -0.04 7.74 7.56 1z1dA2 PHE 227 H 0.24 0.73 0.40 -0.55 8.34 9.15 1z1dA2 PHE 227 HA 0.12 0.13 0.47 -0.75 4.62 4.58 1z1dA2 PHE 227 HB2 0.21 0.15 0.24 -0.04 3.15 3.71 1z1dA2 PHE 227 HB3 0.07 -0.06 0.11 -0.04 3.06 3.13 1z1dA2 PHE 227 HD2 0.23 0.03 -0.09 -0.04 7.28 7.41 1z1dA2 PHE 227 HE2 0.04 -0.01 -0.07 -0.04 7.38 7.30 1z1dA2 PHE 227 HZ 0.03 0.10 0.03 -0.04 7.32 7.43 1z1dA2 GLN 228 H 0.17 0.10 -0.12 -0.55 8.47 8.07 1z1dA2 GLN 228 HA 0.13 0.11 0.37 -0.75 4.36 4.21 1z1dA2 GLN 228 HB2 0.05 0.09 -0.01 -0.04 2.15 2.24 1z1dA2 GLN 228 HB3 0.08 0.01 0.06 -0.04 2.02 2.13 1z1dA2 GLN 228 HG2 0.06 -0.07 0.00 -0.04 2.40 2.35 1z1dA2 GLN 228 HG3 0.04 -0.00 -0.11 -0.04 2.39 2.27 1z1dA2 GLN 228 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.85 1z1dA2 GLN 228 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 1z1dA2 ASP 229 H 0.03 0.05 -0.55 -0.55 8.40 7.38 1z1dA2 ASP 229 HA -0.01 0.12 0.46 -0.75 4.63 4.45 1z1dA2 ASP 229 HB2 -0.01 0.04 0.10 -0.04 2.71 2.79 1z1dA2 ASP 229 HB3 -0.02 0.07 -0.04 -0.04 2.70 2.67 1z1dA2 LEU 230 H -0.06 0.53 -0.15 -0.55 8.37 8.14 1z1dA2 LEU 230 HA -0.12 0.05 0.34 -0.75 4.35 3.88 1z1dA2 LEU 230 HB2 -0.39 0.09 0.21 -0.04 1.64 1.50 1z1dA2 LEU 230 HB3 -0.33 -0.04 -0.03 -0.04 1.64 1.20 1z1dA2 LEU 230 HG -0.08 0.14 -0.15 -0.04 1.64 1.51 1z1dA2 LEU 230 HD13 -0.17 -0.03 -0.07 -0.04 0.93 0.62 1z1dA2 LEU 230 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 1z1dA2 LYS 231 H -0.16 0.45 -0.20 -0.55 8.42 7.96 1z1dA2 LYS 231 HA -0.13 0.18 0.32 -0.75 4.32 3.93 1z1dA2 LYS 231 HB2 -0.03 -0.00 0.02 -0.04 1.87 1.82 1z1dA2 LYS 231 HB3 -0.10 -0.08 0.03 -0.04 1.79 1.60 1z1dA2 LYS 231 HG2 0.00 0.14 0.07 -0.04 1.46 1.62 1z1dA2 LYS 231 HG3 0.01 0.07 -0.18 -0.04 1.46 1.33 1z1dA2 LYS 231 HD2 0.08 -0.04 -0.02 -0.04 1.69 1.67 1z1dA2 LYS 231 HD3 0.20 -0.05 -0.03 -0.04 1.68 1.76 1z1dA2 LYS 231 HE2 0.14 -0.10 -0.01 -0.04 2.99 2.98 1z1dA2 LYS 231 HE3 0.07 0.05 -0.01 -0.04 2.99 3.06 1z1dA2 ASN 232 H -0.05 0.10 -0.75 -0.55 8.53 7.28 1z1dA2 ASN 232 HA -0.01 0.09 0.56 -0.75 4.76 4.64 1z1dA2 ASN 232 HB2 -0.00 0.12 0.11 -0.04 2.88 3.07 1z1dA2 ASN 232 HB3 -0.01 0.03 0.13 -0.04 2.79 2.89 1z1dA2 ASN 232 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.92 1z1dA2 ASN 232 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 1z1dA2 GLN 233 H -0.04 0.70 0.01 -0.55 8.47 8.59 1z1dA2 GLN 233 HA -0.01 0.05 0.50 -0.75 4.36 4.15 1z1dA2 GLN 233 HB2 -0.05 0.03 0.10 -0.04 2.15 2.20 1z1dA2 GLN 233 HB3 -0.02 -0.04 0.00 -0.04 2.02 1.93 1z1dA2 GLN 233 HG2 -0.03 0.11 0.06 -0.04 2.40 2.51 1z1dA2 GLN 233 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.27 1z1dA2 GLN 233 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1z1dA2 GLN 233 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 1z1dA2 LEU 234 H -0.09 0.55 -0.15 -0.55 8.37 8.13 1z1dA2 LEU 234 HA -0.10 0.12 0.78 -0.75 4.35 4.40 1z1dA2 LEU 234 HB2 -0.23 0.10 0.17 -0.04 1.64 1.64 1z1dA2 LEU 234 HB3 -0.51 -0.10 0.02 -0.04 1.64 1.01 1z1dA2 LEU 234 HG -0.10 0.02 -0.05 -0.04 1.64 1.47 1z1dA2 LEU 234 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.69 1z1dA2 LEU 234 HD23 -0.00 0.02 -0.17 -0.04 0.89 0.70 1z1dA2 LYS 235 H -0.00 0.37 -0.26 -0.55 8.42 7.98 1z1dA2 LYS 235 HA -0.04 0.26 0.45 -0.75 4.32 4.24 1z1dA2 LYS 235 HB2 0.03 -0.03 0.02 -0.04 1.87 1.85 1z1dA2 LYS 235 HB3 0.01 -0.06 0.13 -0.04 1.79 1.82 1z1dA2 LYS 235 HG2 -0.01 0.05 0.07 -0.04 1.46 1.54 1z1dA2 LYS 235 HG3 -0.00 0.24 -0.09 -0.04 1.46 1.56 1z1dA2 LYS 235 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 1z1dA2 LYS 235 HD3 0.01 -0.09 0.04 -0.04 1.68 1.60 1z1dA2 LYS 235 HE2 0.00 0.29 0.11 -0.04 2.99 3.35 1z1dA2 LYS 235 HE3 0.01 -0.09 0.04 -0.04 2.99 2.90 1z1dA2 HIS 236 H -0.12 0.04 -0.63 -0.55 8.41 7.15 1z1dA2 HIS 236 HA -0.01 0.18 0.69 -0.75 4.63 4.73 1z1dA2 HIS 236 HB2 -0.02 -0.02 0.14 -0.04 3.26 3.33 1z1dA2 HIS 236 HB3 -0.02 0.02 0.01 -0.04 3.20 3.17 1z1dA2 HIS 236 HD2 -0.02 -0.05 -0.04 -0.04 6.97 6.81 1z1dA2 HIS 236 HE1 -0.03 0.05 -0.04 -0.04 7.75 7.69 1z1dA2 MET 237 H -0.14 0.39 -0.59 -0.55 8.47 7.58 1z1dA2 MET 237 HA -0.06 0.05 0.70 -0.75 4.52 4.46 1z1dA2 MET 237 HB2 -0.31 0.10 -0.09 -0.04 2.15 1.81 1z1dA2 MET 237 HB3 -0.14 -0.01 -0.11 -0.04 2.03 1.73 1z1dA2 MET 237 HG2 -0.17 0.09 -0.17 -0.04 2.63 2.33 1z1dA2 MET 237 HG3 -0.14 -0.02 -0.09 -0.04 2.56 2.27 1z1dA2 MET 237 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 1z1dA2 SER 238 H -0.03 0.08 0.11 -0.55 8.46 8.08 1z1dA2 SER 238 HA -0.01 0.24 0.57 -0.75 4.49 4.54 1z1dA2 SER 238 HB2 0.01 -0.19 0.10 -0.04 3.95 3.82 1z1dA2 SER 238 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 1z1dA2 VAL 239 H 0.03 0.23 0.19 -0.55 8.24 8.14 1z1dA2 VAL 239 HA 0.09 0.16 0.40 -0.75 4.13 4.03 1z1dA2 VAL 239 HB 0.09 -0.04 0.11 -0.04 2.12 2.25 1z1dA2 VAL 239 HG13 0.29 0.02 -0.03 -0.04 0.97 1.21 1z1dA2 VAL 239 HG23 0.07 0.03 0.10 -0.04 0.95 1.12 1z1dA2 SER 240 H 0.06 0.11 -0.10 -0.55 8.46 7.98 1z1dA2 SER 240 HA 0.09 0.13 0.40 -0.75 4.49 4.36 1z1dA2 SER 240 HB2 0.03 0.07 -0.07 -0.04 3.95 3.94 1z1dA2 SER 240 HB3 0.04 0.09 0.07 -0.04 3.93 4.09 1z1dA2 SER 241 H 0.02 0.03 -0.33 -0.55 8.46 7.63 1z1dA2 SER 241 HA 0.01 0.07 0.37 -0.75 4.49 4.17 1z1dA2 SER 241 HB2 -0.04 0.16 0.05 -0.04 3.95 4.09 1z1dA2 SER 241 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 1z1dA2 ILE 242 H -0.01 0.54 -0.30 -0.55 8.25 7.93 1z1dA2 ILE 242 HA -0.11 0.03 0.41 -0.75 4.18 3.75 1z1dA2 ILE 242 HB -0.23 0.12 0.11 -0.04 1.89 1.85 1z1dA2 ILE 242 HG12 -0.13 0.25 -0.14 -0.04 1.49 1.42 1z1dA2 ILE 242 HG13 -0.27 0.01 -0.18 -0.04 1.21 0.72 1z1dA2 ILE 242 HG23 -0.62 -0.01 -0.10 -0.04 0.93 0.15 1z1dA2 ILE 242 HD13 -0.19 -0.00 -0.11 -0.04 0.88 0.53 1z1dA2 LYS 243 H 0.19 0.49 -0.16 -0.55 8.42 8.39 1z1dA2 LYS 243 HA 0.35 0.03 0.40 -0.75 4.32 4.34 1z1dA2 LYS 243 HB2 0.28 0.03 0.12 -0.04 1.87 2.26 1z1dA2 LYS 243 HB3 0.13 0.09 0.17 -0.04 1.79 2.14 1z1dA2 LYS 243 HG2 0.05 -0.01 -0.02 -0.04 1.46 1.44 1z1dA2 LYS 243 HG3 0.09 -0.01 -0.13 -0.04 1.46 1.36 1z1dA2 LYS 243 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 1z1dA2 LYS 243 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1z1dA2 LYS 243 HE2 0.24 -0.04 0.10 -0.04 2.99 3.26 1z1dA2 LYS 243 HE3 0.18 0.04 -0.01 -0.04 2.99 3.15 1z1dA2 GLN 244 H 0.07 0.65 -0.13 -0.55 8.47 8.52 1z1dA2 GLN 244 HA 0.06 0.04 0.42 -0.75 4.36 4.13 1z1dA2 GLN 244 HB2 0.02 0.09 0.16 -0.04 2.15 2.38 1z1dA2 GLN 244 HB3 0.03 -0.03 0.01 -0.04 2.02 1.98 1z1dA2 GLN 244 HG2 0.04 -0.01 0.02 -0.04 2.40 2.41 1z1dA2 GLN 244 HG3 0.04 0.20 0.03 -0.04 2.39 2.61 1z1dA2 GLN 244 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.88 1z1dA2 GLN 244 HE22 0.02 -0.03 -0.11 -0.04 7.69 7.53 1z1dA2 ALA 245 H 0.01 0.55 -0.20 -0.55 8.40 8.21 1z1dA2 ALA 245 HA 0.02 -0.02 0.46 -0.75 4.34 4.05 1z1dA2 ALA 245 HB3 -0.04 0.03 0.13 -0.04 1.41 1.48 1z1dA2 VAL 246 H -0.02 0.76 -0.04 -0.55 8.24 8.39 1z1dA2 VAL 246 HA -0.12 -0.01 0.33 -0.75 4.13 3.58 1z1dA2 VAL 246 HB -0.01 0.09 0.15 -0.04 2.12 2.30 1z1dA2 VAL 246 HG13 -0.66 -0.01 -0.16 -0.04 0.97 0.11 1z1dA2 VAL 246 HG23 -0.21 0.03 -0.00 -0.04 0.95 0.73 1z1dA2 ASP 247 H 0.04 0.52 -0.36 -0.55 8.40 8.05 1z1dA2 ASP 247 HA 0.02 0.02 0.39 -0.75 4.63 4.31 1z1dA2 ASP 247 HB2 0.06 0.03 0.12 -0.04 2.71 2.88 1z1dA2 ASP 247 HB3 0.08 0.17 0.23 -0.04 2.70 3.14 1z1dA2 PHE 248 H 0.18 0.54 -0.08 -0.55 8.34 8.43 1z1dA2 PHE 248 HA 0.00 0.05 0.46 -0.75 4.62 4.38 1z1dA2 PHE 248 HB2 0.01 0.08 0.19 -0.04 3.15 3.39 1z1dA2 PHE 248 HB3 0.01 0.03 0.16 -0.04 3.06 3.22 1z1dA2 PHE 248 HD2 0.03 -0.01 -0.06 -0.04 7.28 7.21 1z1dA2 PHE 248 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1z1dA2 PHE 248 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 1z1dA2 LEU 249 H 0.15 0.70 -0.06 -0.55 8.37 8.61 1z1dA2 LEU 249 HA 0.22 0.00 0.44 -0.75 4.35 4.26 1z1dA2 LEU 249 HB2 0.01 0.15 0.10 -0.04 1.64 1.85 1z1dA2 LEU 249 HB3 0.13 -0.11 0.08 -0.04 1.64 1.71 1z1dA2 LEU 249 HG 0.10 0.39 0.04 -0.04 1.64 2.13 1z1dA2 LEU 249 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.71 1z1dA2 LEU 249 HD23 0.19 -0.02 -0.02 -0.04 0.89 1.00 1z1dA2 SER 250 H -0.01 0.43 -0.44 -0.55 8.46 7.89 1z1dA2 SER 250 HA 0.00 0.14 0.63 -0.75 4.49 4.51 1z1dA2 SER 250 HB2 -0.00 0.14 0.18 -0.04 3.95 4.23 1z1dA2 SER 250 HB3 0.03 -0.06 0.09 -0.04 3.93 3.95 1z1dA2 ASN 251 H -0.11 0.34 -0.13 -0.55 8.53 8.08 1z1dA2 ASN 251 HA -0.10 0.07 0.56 -0.75 4.76 4.53 1z1dA2 ASN 251 HB2 -0.15 -0.01 0.14 -0.04 2.88 2.82 1z1dA2 ASN 251 HB3 -0.40 0.07 0.19 -0.04 2.79 2.61 1z1dA2 ASN 251 HD21 -0.09 -0.01 0.05 -0.04 7.03 6.94 1z1dA2 ASN 251 HD22 -0.09 -0.04 0.03 -0.04 7.74 7.60 1z1dA2 GLU 252 H -0.23 0.37 -0.11 -0.55 8.60 8.08 1z1dA2 GLU 252 HA -0.24 0.07 0.55 -0.75 4.29 3.91 1z1dA2 GLU 252 HB2 -0.45 -0.04 0.17 -0.04 2.09 1.72 1z1dA2 GLU 252 HB3 -0.59 -0.02 0.02 -0.04 1.99 1.36 1z1dA2 GLU 252 HG2 -0.40 -0.01 -0.00 -0.04 2.34 1.89 1z1dA2 GLU 252 HG3 -0.05 -0.01 -0.05 -0.04 2.34 2.19 1z1dA2 GLY 253 H -0.20 0.33 -0.07 -0.55 8.43 7.94 1z1dA2 GLY 253 HA2 -0.06 0.09 0.30 -0.51 4.01 3.83 1z1dA2 GLY 253 HA3 -0.12 0.16 0.85 -0.51 4.01 4.39 1z1dA2 HIS 254 H -0.11 0.51 0.34 -0.55 8.41 8.60 1z1dA2 HIS 254 HA 0.04 0.37 0.78 -0.75 4.63 5.06 1z1dA2 HIS 254 HB2 0.02 -0.08 0.16 -0.04 3.26 3.33 1z1dA2 HIS 254 HB3 0.03 -0.08 0.04 -0.04 3.20 3.14 1z1dA2 HIS 254 HD2 0.07 -0.08 0.05 -0.04 6.97 6.96 1z1dA2 HIS 254 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 1z1dA2 ILE 255 H 0.10 0.21 0.06 -0.55 8.25 8.07 1z1dA2 ILE 255 HA 0.18 0.26 0.92 -0.75 4.18 4.78 1z1dA2 ILE 255 HB 0.02 0.03 -0.01 -0.04 1.89 1.89 1z1dA2 ILE 255 HG12 0.01 -0.12 -0.12 -0.04 1.49 1.21 1z1dA2 ILE 255 HG13 -0.05 0.05 -0.29 -0.04 1.21 0.87 1z1dA2 ILE 255 HG23 0.03 -0.03 -0.28 -0.04 0.93 0.61 1z1dA2 ILE 255 HD13 -0.30 -0.01 -0.09 -0.04 0.88 0.43 1z1dA2 TYR 256 H 0.03 0.59 0.31 -0.55 8.29 8.66 1z1dA2 TYR 256 HA 0.17 0.07 0.60 -0.75 4.56 4.65 1z1dA2 TYR 256 HB2 0.09 0.01 0.09 -0.04 3.06 3.21 1z1dA2 TYR 256 HB3 0.07 0.10 -0.26 -0.04 2.98 2.85 1z1dA2 TYR 256 HD2 0.07 0.12 -0.30 -0.04 7.15 7.00 1z1dA2 TYR 256 HE2 0.05 0.04 -0.23 -0.04 6.85 6.67 1z1dA2 SER 257 H 0.30 0.14 0.16 -0.55 8.46 8.52 1z1dA2 SER 257 HA -0.08 0.17 0.73 -0.75 4.49 4.56 1z1dA2 SER 257 HB2 -0.00 0.03 -0.09 -0.04 3.95 3.84 1z1dA2 SER 257 HB3 -0.18 0.03 0.06 -0.04 3.93 3.80 1z1dA2 THR 258 H -0.03 0.50 0.29 -0.55 8.28 8.49 1z1dA2 THR 258 HA 0.16 0.22 0.79 -0.75 4.39 4.80 1z1dA2 THR 258 HB 0.01 -0.24 0.25 -0.04 4.32 4.29 1z1dA2 THR 258 HG23 0.09 0.03 -0.02 -0.04 1.22 1.27 1z1dA2 VAL 259 H -0.08 0.15 0.17 -0.55 8.24 7.93 1z1dA2 VAL 259 HA -0.03 0.25 0.77 -0.75 4.13 4.36 1z1dA2 VAL 259 HB -0.08 0.00 0.19 -0.04 2.12 2.19 1z1dA2 VAL 259 HG13 -0.04 0.02 -0.03 -0.04 0.97 0.87 1z1dA2 VAL 259 HG23 -0.25 -0.01 -0.02 -0.04 0.95 0.63 1z1dA2 ASP 260 H -0.06 0.22 -0.16 -0.55 8.40 7.85 1z1dA2 ASP 260 HA -0.07 0.19 0.64 -0.75 4.63 4.64 1z1dA2 ASP 260 HB2 -0.09 0.16 -0.24 -0.04 2.71 2.51 1z1dA2 ASP 260 HB3 -0.00 -0.15 0.03 -0.04 2.70 2.54 1z1dA2 ASP 261 H -0.10 0.20 0.14 -0.55 8.40 8.09 1z1dA2 ASP 261 HA -0.23 0.19 0.44 -0.75 4.63 4.28 1z1dA2 ASP 261 HB2 -0.12 -0.01 -0.01 -0.04 2.71 2.52 1z1dA2 ASP 261 HB3 -0.10 0.07 0.07 -0.04 2.70 2.70 1z1dA2 ASP 262 H -0.14 0.04 -0.08 -0.55 8.40 7.67 1z1dA2 ASP 262 HA -0.13 0.18 0.62 -0.75 4.63 4.56 1z1dA2 ASP 262 HB2 -0.05 0.06 0.08 -0.04 2.71 2.76 1z1dA2 ASP 262 HB3 -0.01 0.06 0.03 -0.04 2.70 2.73 1z1dA2 HIS 263 H -0.11 -0.04 -0.49 -0.55 8.41 7.22 1z1dA2 HIS 263 HA -0.08 0.06 0.54 -0.75 4.63 4.40 1z1dA2 HIS 263 HB2 -0.09 -0.07 0.05 -0.04 3.26 3.11 1z1dA2 HIS 263 HB3 -0.13 -0.10 0.23 -0.04 3.20 3.16 1z1dA2 HIS 263 HD2 -0.03 -0.07 -0.03 -0.04 6.97 6.79 1z1dA2 HIS 263 HE1 -0.03 0.09 0.02 -0.04 7.75 7.78 1z1dA2 PHE 264 H -0.06 0.19 0.18 -0.55 8.34 8.10 1z1dA2 PHE 264 HA -0.10 0.22 0.82 -0.75 4.62 4.80 1z1dA2 PHE 264 HB2 -0.03 0.11 0.13 -0.04 3.15 3.32 1z1dA2 PHE 264 HB3 -0.05 0.01 -0.06 -0.04 3.06 2.92 1z1dA2 PHE 264 HD2 0.09 -0.01 -0.24 -0.04 7.28 7.08 1z1dA2 PHE 264 HE2 0.19 -0.08 -0.05 -0.04 7.38 7.41 1z1dA2 PHE 264 HZ 0.06 -0.05 -0.03 -0.04 7.32 7.26 1z1dA2 LYS 265 H -0.20 0.77 0.40 -0.55 8.42 8.82 1z1dA2 LYS 265 HA -0.12 0.14 1.03 -0.75 4.32 4.62 1z1dA2 LYS 265 HB2 -0.81 -0.01 0.04 -0.04 1.87 1.05 1z1dA2 LYS 265 HB3 -0.18 0.13 0.00 -0.04 1.79 1.70 1z1dA2 LYS 265 HG2 -0.15 0.20 -0.20 -0.04 1.46 1.27 1z1dA2 LYS 265 HG3 -0.03 -0.13 -0.10 -0.04 1.46 1.16 1z1dA2 LYS 265 HD2 0.11 -0.03 -0.02 -0.04 1.69 1.71 1z1dA2 LYS 265 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 1z1dA2 LYS 265 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.95 1z1dA2 LYS 265 HE3 -0.03 -0.00 -0.45 -0.04 2.99 2.46 1z1dA2 SER 266 H -0.02 0.17 0.17 -0.55 8.46 8.24 1z1dA2 SER 266 HA 0.08 0.13 0.74 -0.75 4.49 4.69 1z1dA2 SER 266 HB2 0.05 0.06 -0.10 -0.04 3.95 3.91 1z1dA2 SER 266 HB3 0.02 -0.06 -0.18 -0.04 3.93 3.67 1z1dA2 THR 267 H 0.14 0.47 0.18 -0.55 8.28 8.52 1z1dA2 THR 267 HA 0.13 0.14 0.75 -0.75 4.39 4.66 1z1dA2 THR 267 HB 0.09 0.04 -0.01 -0.04 4.32 4.40 1z1dA2 THR 267 HG23 0.12 0.00 -0.03 -0.04 1.22 1.27 1z1dA2 ASP 268 H 0.13 0.32 0.18 -0.55 8.40 8.48 1z1dA2 ASP 268 HA 0.08 0.16 0.97 -0.75 4.63 5.08 1z1dA2 ASP 268 HB2 0.05 -0.03 0.04 -0.04 2.71 2.74 1z1dA2 ASP 268 HB3 0.10 0.29 0.30 -0.04 2.70 3.34 1z1dA2 ALA 269 H 0.06 0.39 0.05 -0.55 8.40 8.34 1z1dA2 ALA 269 HA -0.04 0.04 0.45 -0.75 4.34 4.04 1z1dA2 ALA 269 HB3 -0.03 0.02 -0.10 -0.04 1.41 1.26 1z1dA2 GLU 270 H -0.07 0.20 -0.00 -0.55 8.60 8.18 1z1dA2 GLU 270 HA -0.01 0.30 0.58 -0.75 4.29 4.40 1z1dA2 GLU 270 HB2 -0.00 0.03 -0.25 -0.04 2.09 1.83 1z1dA2 GLU 270 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1z1dA2 GLU 270 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.26 1z1dA2 GLU 270 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31