============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 13 0.900 -3.122 -3.250 -10.381 -99.200 -91.000 PHE 15 1.000 -1.123 0.081 -6.622 -99.200 -91.000 TYR 18 0.840 6.882 8.948 -12.131 -99.200 -91.000 TYR 20 0.840 1.281 9.859 -10.598 -99.200 -91.000 PHE 25 1.000 -8.484 14.090 -15.248 -99.200 -91.000 HIS 28 0.900 -9.915 3.041 -5.929 -99.200 -91.000 TRP 34 1.040 -1.755 20.302 -4.912 -99.200 -91.000 TRP6 34 1.020 -1.639 21.722 -6.792 -99.200 -91.000 HIS 51 0.900 -6.012 10.262 -5.247 -99.200 -91.000 HIS 52 0.900 0.908 8.573 -1.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2enzA20 GLY 220 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 2enzA20 GLY 220 HA3 -0.00 -0.10 0.23 -0.51 4.01 3.64 2enzA20 SER 221 H -0.00 0.10 0.11 -0.55 8.46 8.12 2enzA20 SER 221 HA -0.00 0.20 0.91 -0.75 4.49 4.85 2enzA20 SER 221 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.89 2enzA20 SER 221 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 2enzA20 SER 222 H -0.00 0.21 0.12 -0.55 8.46 8.25 2enzA20 SER 222 HA -0.00 0.12 0.79 -0.75 4.49 4.64 2enzA20 SER 222 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 2enzA20 SER 222 HB3 -0.00 0.00 -0.03 -0.04 3.93 3.86 2enzA20 GLY 223 H -0.00 0.24 0.13 -0.55 8.43 8.25 2enzA20 GLY 223 HA2 -0.00 0.16 0.75 -0.51 4.01 4.41 2enzA20 GLY 223 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 2enzA20 SER 224 H -0.00 0.11 0.15 -0.55 8.46 8.18 2enzA20 SER 224 HA 0.00 0.05 0.61 -0.75 4.49 4.39 2enzA20 SER 224 HB2 0.00 -0.01 0.16 -0.04 3.95 4.05 2enzA20 SER 224 HB3 0.00 0.09 0.07 -0.04 3.93 4.04 2enzA20 SER 225 H -0.00 0.06 0.18 -0.55 8.46 8.15 2enzA20 SER 225 HA -0.00 0.08 0.37 -0.75 4.49 4.19 2enzA20 SER 225 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.93 2enzA20 SER 225 HB3 -0.00 0.02 0.14 -0.04 3.93 4.05 2enzA20 GLY 226 H -0.00 0.15 0.16 -0.55 8.43 8.20 2enzA20 GLY 226 HA2 -0.00 0.19 0.92 -0.51 4.01 4.61 2enzA20 GLY 226 HA3 -0.00 0.06 0.26 -0.51 4.01 3.82 2enzA20 LYS 227 H -0.00 0.14 0.13 -0.55 8.42 8.14 2enzA20 LYS 227 HA -0.00 0.04 0.49 -0.75 4.32 4.10 2enzA20 LYS 227 HB2 -0.00 0.01 0.18 -0.04 1.87 2.02 2enzA20 LYS 227 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 2enzA20 LYS 227 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 2enzA20 LYS 227 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.44 2enzA20 LYS 227 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2enzA20 LYS 227 HD3 -0.00 0.00 0.06 -0.04 1.68 1.70 2enzA20 LYS 227 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2enzA20 LYS 227 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2enzA20 ILE 228 H -0.01 0.16 0.13 -0.55 8.25 7.98 2enzA20 ILE 228 HA -0.01 0.21 0.91 -0.75 4.18 4.53 2enzA20 ILE 228 HB -0.01 -0.00 0.14 -0.04 1.89 1.97 2enzA20 ILE 228 HG12 -0.01 0.11 0.11 -0.04 1.49 1.67 2enzA20 ILE 228 HG13 -0.01 -0.03 0.19 -0.04 1.21 1.32 2enzA20 ILE 228 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 2enzA20 ILE 228 HD13 -0.01 -0.01 0.07 -0.04 0.88 0.89 2enzA20 ASP 229 H -0.02 0.25 -0.08 -0.55 8.40 8.01 2enzA20 ASP 229 HA -0.03 0.19 0.98 -0.75 4.63 5.02 2enzA20 ASP 229 HB2 -0.02 -0.04 0.04 -0.04 2.71 2.65 2enzA20 ASP 229 HB3 -0.03 0.18 0.06 -0.04 2.70 2.86 2enzA20 MET 230 H -0.06 0.21 0.13 -0.55 8.47 8.19 2enzA20 MET 230 HA -0.07 0.25 0.94 -0.75 4.52 4.90 2enzA20 MET 230 HB2 -0.08 0.00 0.21 -0.04 2.15 2.24 2enzA20 MET 230 HB3 -0.08 0.01 0.02 -0.04 2.03 1.93 2enzA20 MET 230 HG2 -0.04 0.01 -0.04 -0.04 2.63 2.52 2enzA20 MET 230 HG3 -0.04 0.06 -0.11 -0.04 2.56 2.43 2enzA20 MET 230 HE3 -0.02 -0.01 -0.18 -0.04 2.10 1.85 2enzA20 PRO 231 HA -0.20 -0.00 0.37 -0.51 4.44 4.09 2enzA20 PRO 231 HB2 -0.07 0.08 -0.11 -0.04 2.28 2.14 2enzA20 PRO 231 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 2enzA20 PRO 231 HG2 -0.06 0.00 -0.02 -0.04 2.03 1.91 2enzA20 PRO 231 HG3 -0.03 0.07 0.01 -0.04 2.03 2.04 2enzA20 PRO 231 HD2 -0.06 0.11 0.24 -0.04 3.68 3.93 2enzA20 PRO 231 HD3 -0.05 0.24 -0.08 -0.04 3.65 3.71 2enzA20 HIS 232 H -0.31 0.21 0.11 -0.55 8.41 7.87 2enzA20 HIS 232 HA -0.30 -0.03 0.47 -0.75 4.63 4.01 2enzA20 HIS 232 HB2 -1.38 0.10 0.13 -0.04 3.26 2.07 2enzA20 HIS 232 HB3 -0.93 -0.09 -0.04 -0.04 3.20 2.10 2enzA20 HIS 232 HD2 0.12 0.19 0.05 -0.04 6.97 7.29 2enzA20 HIS 232 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 2enzA20 ARG 233 H -0.17 0.07 0.16 -0.55 8.46 7.97 2enzA20 ARG 233 HA -0.10 0.19 0.41 -0.75 4.34 4.07 2enzA20 ARG 233 HB2 -0.07 -0.23 0.19 -0.04 1.90 1.75 2enzA20 ARG 233 HB3 -0.04 0.08 0.14 -0.04 1.80 1.95 2enzA20 ARG 233 HG2 -0.05 0.07 -0.02 -0.04 1.67 1.63 2enzA20 ARG 233 HG3 -0.07 0.05 0.03 -0.04 1.67 1.64 2enzA20 ARG 233 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2enzA20 ARG 233 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 2enzA20 PHE 234 H -0.26 0.63 0.18 -0.55 8.34 8.34 2enzA20 PHE 234 HA 0.04 0.01 -0.05 -0.75 4.62 3.86 2enzA20 PHE 234 HB2 0.05 0.03 0.02 -0.04 3.15 3.20 2enzA20 PHE 234 HB3 0.04 -0.05 -0.15 -0.04 3.06 2.87 2enzA20 PHE 234 HD2 0.04 0.03 -0.18 -0.04 7.28 7.13 2enzA20 PHE 234 HE2 -0.00 0.05 -0.09 -0.04 7.38 7.30 2enzA20 PHE 234 HZ 0.04 0.04 0.02 -0.04 7.32 7.39 2enzA20 LYS 235 H 0.18 0.21 0.14 -0.55 8.42 8.40 2enzA20 LYS 235 HA 0.10 0.10 0.76 -0.75 4.32 4.53 2enzA20 LYS 235 HB2 0.04 0.10 0.08 -0.04 1.87 2.05 2enzA20 LYS 235 HB3 0.05 0.05 -0.02 -0.04 1.79 1.83 2enzA20 LYS 235 HG2 0.06 0.24 -0.20 -0.04 1.46 1.52 2enzA20 LYS 235 HG3 0.03 -0.04 -0.06 -0.04 1.46 1.35 2enzA20 LYS 235 HD2 0.03 -0.01 0.03 -0.04 1.69 1.71 2enzA20 LYS 235 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 2enzA20 LYS 235 HE2 0.06 -0.02 0.18 -0.04 2.99 3.18 2enzA20 LYS 235 HE3 0.07 0.06 0.16 -0.04 2.99 3.24 2enzA20 VAL 236 H 0.09 0.14 0.14 -0.55 8.24 8.06 2enzA20 VAL 236 HA 0.10 0.21 0.52 -0.75 4.13 4.20 2enzA20 VAL 236 HB 0.06 -0.01 0.18 -0.04 2.12 2.31 2enzA20 VAL 236 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.81 2enzA20 VAL 236 HG23 0.14 0.02 0.04 -0.04 0.95 1.12 2enzA20 TYR 237 H 0.03 0.54 0.38 -0.55 8.29 8.69 2enzA20 TYR 237 HA -0.12 0.13 0.74 -0.75 4.56 4.55 2enzA20 TYR 237 HB2 -0.15 0.14 -0.16 -0.04 3.06 2.85 2enzA20 TYR 237 HB3 -0.42 -0.06 -0.06 -0.04 2.98 2.40 2enzA20 TYR 237 HD2 -0.51 -0.01 -0.19 -0.04 7.15 6.39 2enzA20 TYR 237 HE2 -0.14 -0.02 -0.04 -0.04 6.85 6.60 2enzA20 ASN 238 H -0.93 0.23 0.12 -0.55 8.53 7.41 2enzA20 ASN 238 HA -0.25 -0.07 0.64 -0.75 4.76 4.32 2enzA20 ASN 238 HB2 -0.26 0.12 -0.01 -0.04 2.88 2.70 2enzA20 ASN 238 HB3 -0.26 -0.05 0.11 -0.04 2.79 2.55 2enzA20 ASN 238 HD21 -0.21 0.06 0.03 -0.04 7.03 6.86 2enzA20 ASN 238 HD22 -0.24 0.03 0.06 -0.04 7.74 7.55 2enzA20 TYR 239 H -0.03 0.11 0.05 -0.55 8.29 7.86 2enzA20 TYR 239 HA 0.05 0.08 0.49 -0.75 4.56 4.42 2enzA20 TYR 239 HB2 -0.08 -0.06 0.08 -0.04 3.06 2.95 2enzA20 TYR 239 HB3 -0.04 0.27 0.07 -0.04 2.98 3.23 2enzA20 TYR 239 HD2 0.00 -0.03 -0.07 -0.04 7.15 7.01 2enzA20 TYR 239 HE2 -0.02 -0.07 -0.21 -0.04 6.85 6.50 2enzA20 LYS 240 H -0.06 0.39 0.15 -0.55 8.42 8.35 2enzA20 LYS 240 HA -0.08 0.04 0.26 -0.75 4.32 3.80 2enzA20 LYS 240 HB2 -0.07 0.01 0.09 -0.04 1.87 1.86 2enzA20 LYS 240 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.82 2enzA20 LYS 240 HG2 -0.01 0.01 -0.24 -0.04 1.46 1.17 2enzA20 LYS 240 HG3 -0.04 0.01 0.04 -0.04 1.46 1.43 2enzA20 LYS 240 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 2enzA20 LYS 240 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2enzA20 LYS 240 HE2 -0.03 0.00 0.00 -0.04 2.99 2.93 2enzA20 LYS 240 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2enzA20 SER 241 H 0.07 -0.02 -0.40 -0.55 8.46 7.56 2enzA20 SER 241 HA -0.01 0.24 0.88 -0.75 4.49 4.85 2enzA20 SER 241 HB2 0.05 -0.03 -0.15 -0.04 3.95 3.78 2enzA20 SER 241 HB3 0.02 0.06 0.01 -0.04 3.93 3.98 2enzA20 PRO 242 HA -0.12 0.06 0.43 -0.51 4.44 4.30 2enzA20 PRO 242 HB2 -0.24 -0.01 0.03 -0.04 2.28 2.02 2enzA20 PRO 242 HB3 -0.06 0.05 0.11 -0.04 2.02 2.08 2enzA20 PRO 242 HG2 -0.05 0.01 0.15 -0.04 2.03 2.10 2enzA20 PRO 242 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 2enzA20 PRO 242 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2enzA20 PRO 242 HD3 -0.02 0.20 0.20 -0.04 3.65 3.98 2enzA20 THR 243 H -0.24 0.19 0.19 -0.55 8.28 7.87 2enzA20 THR 243 HA -0.11 0.18 0.89 -0.75 4.39 4.60 2enzA20 THR 243 HB -0.34 -0.07 0.00 -0.04 4.32 3.87 2enzA20 THR 243 HG23 -0.03 0.00 -0.16 -0.04 1.22 1.00 2enzA20 PHE 244 H 0.15 0.19 0.05 -0.55 8.34 8.17 2enzA20 PHE 244 HA -0.05 -0.04 0.29 -0.75 4.62 4.06 2enzA20 PHE 244 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.12 2enzA20 PHE 244 HB3 -0.02 0.25 -0.08 -0.04 3.06 3.18 2enzA20 PHE 244 HD2 -0.00 0.02 0.04 -0.04 7.28 7.29 2enzA20 PHE 244 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 2enzA20 PHE 244 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2enzA20 CYS 245 H -0.03 0.43 0.00 -0.55 8.50 8.35 2enzA20 CYS 245 HA -0.13 0.09 0.34 -0.75 4.58 4.14 2enzA20 CYS 245 HB2 -0.20 0.27 0.20 -0.04 2.97 3.20 2enzA20 CYS 245 HB3 0.09 -0.21 0.17 -0.04 2.97 2.98 2enzA20 GLU 246 H -0.01 0.51 0.35 -0.55 8.60 8.90 2enzA20 GLU 246 HA 0.03 0.19 0.52 -0.75 4.29 4.28 2enzA20 GLU 246 HB2 0.02 -0.01 0.18 -0.04 2.09 2.24 2enzA20 GLU 246 HB3 0.02 -0.00 0.18 -0.04 1.99 2.16 2enzA20 GLU 246 HG2 0.02 0.05 0.08 -0.04 2.34 2.45 2enzA20 GLU 246 HG3 0.02 0.08 0.11 -0.04 2.34 2.51 2enzA20 HIS 247 H 0.11 -0.16 -0.67 -0.55 8.41 7.15 2enzA20 HIS 247 HA 0.02 0.30 0.90 -0.75 4.63 5.10 2enzA20 HIS 247 HB2 0.01 0.06 -0.06 -0.04 3.26 3.22 2enzA20 HIS 247 HB3 0.02 -0.26 0.14 -0.04 3.20 3.06 2enzA20 HIS 247 HD2 0.04 -0.04 -0.10 -0.04 6.97 6.83 2enzA20 HIS 247 HE1 0.02 0.01 -0.07 -0.04 7.75 7.67 2enzA20 CYS 248 H 0.26 -0.03 0.12 -0.55 8.50 8.30 2enzA20 CYS 248 HA -0.03 0.23 0.60 -0.75 4.58 4.62 2enzA20 CYS 248 HB2 0.10 0.08 0.16 -0.04 2.97 3.26 2enzA20 CYS 248 HB3 0.27 -0.02 0.13 -0.04 2.97 3.31 2enzA20 GLY 249 H 0.08 -0.02 -0.28 -0.55 8.43 7.67 2enzA20 GLY 249 HA2 0.06 0.23 0.27 -0.51 4.01 4.06 2enzA20 GLY 249 HA3 0.04 0.14 0.52 -0.51 4.01 4.20 2enzA20 THR 250 H 0.12 -0.05 -0.67 -0.55 8.28 7.13 2enzA20 THR 250 HA 0.14 0.12 0.57 -0.75 4.39 4.47 2enzA20 THR 250 HB 0.18 0.11 -0.01 -0.04 4.32 4.55 2enzA20 THR 250 HG23 0.07 0.00 0.04 -0.04 1.22 1.30 2enzA20 LEU 251 H 0.11 0.11 0.14 -0.55 8.37 8.19 2enzA20 LEU 251 HA -0.11 0.07 0.52 -0.75 4.35 4.08 2enzA20 LEU 251 HB2 -0.02 -0.00 0.07 -0.04 1.64 1.64 2enzA20 LEU 251 HB3 -0.12 0.01 0.11 -0.04 1.64 1.60 2enzA20 LEU 251 HG -0.32 -0.01 -0.06 -0.04 1.64 1.21 2enzA20 LEU 251 HD13 -0.20 0.02 -0.02 -0.04 0.93 0.69 2enzA20 LEU 251 HD23 -0.92 0.01 -0.48 -0.04 0.89 -0.54 2enzA20 LEU 252 H -0.10 0.22 0.16 -0.55 8.37 8.11 2enzA20 LEU 252 HA 0.29 0.16 0.83 -0.75 4.35 4.88 2enzA20 LEU 252 HB2 -0.16 0.01 -0.10 -0.04 1.64 1.34 2enzA20 LEU 252 HB3 0.03 0.03 0.08 -0.04 1.64 1.73 2enzA20 LEU 252 HG -0.83 0.09 -0.58 -0.04 1.64 0.29 2enzA20 LEU 252 HD13 -0.46 -0.03 -0.04 -0.04 0.93 0.36 2enzA20 LEU 252 HD23 -0.85 -0.02 -0.21 -0.04 0.89 -0.23 2enzA20 TRP 253 H 0.25 0.24 0.21 -0.55 7.97 8.11 2enzA20 TRP 253 HA -0.01 0.20 0.77 -0.75 4.62 4.83 2enzA20 TRP 253 HB2 -0.01 0.06 -0.14 -0.04 3.23 3.10 2enzA20 TRP 253 HB3 0.01 -0.02 -0.01 -0.04 3.23 3.18 2enzA20 TRP 253 HD1 0.01 -0.03 -0.24 -0.04 7.22 6.92 2enzA20 TRP 253 HE1 0.00 -0.01 -0.05 -0.04 10.20 10.10 2enzA20 TRP 253 HE3 -0.02 0.04 0.05 -0.04 7.59 7.61 2enzA20 TRP 253 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.38 2enzA20 TRP 253 HZ3 -0.02 0.01 0.02 -0.04 7.13 7.10 2enzA20 TRP 253 HH2 -0.01 0.00 0.01 -0.04 7.19 7.16 2enzA20 GLY 254 H -1.32 0.30 0.19 -0.55 8.43 7.05 2enzA20 GLY 254 HA2 -0.09 0.04 0.32 -0.51 4.01 3.78 2enzA20 GLY 254 HA3 -0.08 0.14 0.58 -0.51 4.01 4.14 2enzA20 LEU 255 H -0.08 0.11 0.17 -0.55 8.37 8.03 2enzA20 LEU 255 HA -0.21 0.24 0.90 -0.75 4.35 4.53 2enzA20 LEU 255 HB2 -0.05 0.00 0.05 -0.04 1.64 1.60 2enzA20 LEU 255 HB3 -0.07 0.04 0.07 -0.04 1.64 1.64 2enzA20 LEU 255 HG -0.02 -0.08 0.02 -0.04 1.64 1.52 2enzA20 LEU 255 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2enzA20 LEU 255 HD23 -0.04 0.03 -0.14 -0.04 0.89 0.70 2enzA20 ALA 256 H -0.05 0.11 0.15 -0.55 8.40 8.06 2enzA20 ALA 256 HA -0.09 0.15 0.69 -0.75 4.34 4.34 2enzA20 ALA 256 HB3 -0.04 0.03 -0.07 -0.04 1.41 1.29 2enzA20 ARG 257 H -0.06 0.15 -0.01 -0.55 8.46 7.98 2enzA20 ARG 257 HA 0.01 0.06 0.18 -0.75 4.34 3.83 2enzA20 ARG 257 HB2 0.15 0.03 0.15 -0.04 1.90 2.18 2enzA20 ARG 257 HB3 0.03 -0.00 -0.02 -0.04 1.80 1.77 2enzA20 ARG 257 HG2 0.02 -0.12 -0.51 -0.04 1.67 1.03 2enzA20 ARG 257 HG3 0.10 0.23 -0.12 -0.04 1.67 1.83 2enzA20 ARG 257 HD2 0.03 0.00 0.00 -0.04 3.22 3.22 2enzA20 ARG 257 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.15 2enzA20 GLN 258 H 0.03 -0.04 -0.47 -0.55 8.47 7.44 2enzA20 GLN 258 HA 0.12 0.11 0.32 -0.75 4.36 4.15 2enzA20 GLN 258 HB2 0.17 -0.06 -0.05 -0.04 2.15 2.16 2enzA20 GLN 258 HB3 0.02 0.00 -0.20 -0.04 2.02 1.81 2enzA20 GLN 258 HG2 -0.12 0.07 -0.38 -0.04 2.40 1.92 2enzA20 GLN 258 HG3 -0.06 -0.08 -0.35 -0.04 2.39 1.87 2enzA20 GLN 258 HE21 -0.20 0.09 -0.95 -0.04 6.97 5.87 2enzA20 GLN 258 HE22 -0.14 0.09 -0.46 -0.04 7.69 7.15 2enzA20 GLY 259 H 0.15 0.15 -0.18 -0.55 8.43 8.00 2enzA20 GLY 259 HA2 -0.61 0.10 0.61 -0.51 4.01 3.60 2enzA20 GLY 259 HA3 0.02 0.08 0.27 -0.51 4.01 3.86 2enzA20 LEU 260 H -0.04 0.44 0.12 -0.55 8.37 8.35 2enzA20 LEU 260 HA 0.10 0.30 0.80 -0.75 4.35 4.80 2enzA20 LEU 260 HB2 -0.00 -0.01 -0.04 -0.04 1.64 1.55 2enzA20 LEU 260 HB3 0.17 -0.08 -0.26 -0.04 1.64 1.43 2enzA20 LEU 260 HG -0.07 -0.10 -0.44 -0.04 1.64 0.99 2enzA20 LEU 260 HD13 0.04 0.02 -0.07 -0.04 0.93 0.88 2enzA20 LEU 260 HD23 0.16 -0.00 -0.27 -0.04 0.89 0.74 2enzA20 LYS 261 H 0.09 0.76 0.29 -0.55 8.42 9.01 2enzA20 LYS 261 HA 0.17 0.37 1.04 -0.75 4.32 5.14 2enzA20 LYS 261 HB2 -0.06 -0.01 -0.04 -0.04 1.87 1.72 2enzA20 LYS 261 HB3 -0.14 0.04 0.05 -0.04 1.79 1.70 2enzA20 LYS 261 HG2 -0.10 -0.03 -0.51 -0.04 1.46 0.77 2enzA20 LYS 261 HG3 -0.04 -0.05 -0.07 -0.04 1.46 1.27 2enzA20 LYS 261 HD2 -0.19 0.03 -0.13 -0.04 1.69 1.36 2enzA20 LYS 261 HD3 -0.36 -0.03 -0.13 -0.04 1.68 1.12 2enzA20 LYS 261 HE2 -0.80 -0.03 -0.10 -0.04 2.99 2.02 2enzA20 LYS 261 HE3 -0.27 0.01 -0.15 -0.04 2.99 2.53 2enzA20 CYS 262 H 0.08 0.39 0.28 -0.55 8.50 8.70 2enzA20 CYS 262 HA -0.04 0.37 0.33 -0.75 4.58 4.49 2enzA20 CYS 262 HB2 -0.07 0.17 0.04 -0.04 2.97 3.06 2enzA20 CYS 262 HB3 -0.01 -0.36 0.28 -0.04 2.97 2.84 2enzA20 ASP 263 H -0.03 0.61 0.24 -0.55 8.40 8.67 2enzA20 ASP 263 HA -0.04 0.16 0.50 -0.75 4.63 4.49 2enzA20 ASP 263 HB2 -0.02 0.08 0.09 -0.04 2.71 2.82 2enzA20 ASP 263 HB3 -0.02 0.01 0.05 -0.04 2.70 2.69 2enzA20 ALA 264 H -0.04 -0.20 -0.44 -0.55 8.40 7.18 2enzA20 ALA 264 HA -0.03 0.28 0.76 -0.75 4.34 4.60 2enzA20 ALA 264 HB3 -0.04 -0.02 0.02 -0.04 1.41 1.33 2enzA20 CYS 265 H 0.01 -0.21 -0.01 -0.55 8.50 7.74 2enzA20 CYS 265 HA 0.01 0.31 0.90 -0.75 4.58 5.05 2enzA20 CYS 265 HB2 0.04 0.12 0.01 -0.04 2.97 3.10 2enzA20 CYS 265 HB3 0.06 -0.13 -0.00 -0.04 2.97 2.86 2enzA20 GLY 266 H -0.00 -0.25 0.11 -0.55 8.43 7.74 2enzA20 GLY 266 HA2 -0.02 0.22 0.39 -0.51 4.01 4.08 2enzA20 GLY 266 HA3 -0.01 0.23 0.85 -0.51 4.01 4.57 2enzA20 MET 267 H 0.01 -0.07 0.29 -0.55 8.47 8.15 2enzA20 MET 267 HA 0.02 0.32 0.94 -0.75 4.52 5.04 2enzA20 MET 267 HB2 -0.04 0.11 -0.05 -0.04 2.15 2.13 2enzA20 MET 267 HB3 -0.06 -0.13 0.05 -0.04 2.03 1.84 2enzA20 MET 267 HG2 0.05 -0.04 -0.40 -0.04 2.63 2.20 2enzA20 MET 267 HG3 0.01 0.00 0.06 -0.04 2.56 2.59 2enzA20 MET 267 HE3 -0.69 -0.02 -0.05 -0.04 2.10 1.29 2enzA20 ASN 268 H 0.03 0.24 0.14 -0.55 8.53 8.40 2enzA20 ASN 268 HA 0.17 0.23 0.97 -0.75 4.76 5.38 2enzA20 ASN 268 HB2 -0.07 0.02 -0.01 -0.04 2.88 2.78 2enzA20 ASN 268 HB3 -0.15 0.03 -0.08 -0.04 2.79 2.55 2enzA20 ASN 268 HD21 0.12 0.06 -0.29 -0.04 7.03 6.88 2enzA20 ASN 268 HD22 0.26 0.08 -0.33 -0.04 7.74 7.71 2enzA20 VAL 269 H -0.00 0.47 0.21 -0.55 8.24 8.37 2enzA20 VAL 269 HA -0.15 0.02 0.78 -0.75 4.13 4.03 2enzA20 VAL 269 HB -0.16 -0.18 0.01 -0.04 2.12 1.75 2enzA20 VAL 269 HG13 0.02 0.05 -0.24 -0.04 0.97 0.75 2enzA20 VAL 269 HG23 -0.37 0.06 -0.08 -0.04 0.95 0.53 2enzA20 HIS 270 H -0.08 0.01 0.15 -0.55 8.41 7.94 2enzA20 HIS 270 HA -0.16 0.26 0.53 -0.75 4.63 4.51 2enzA20 HIS 270 HB2 -0.08 -0.11 0.22 -0.04 3.26 3.25 2enzA20 HIS 270 HB3 -0.05 -0.14 0.27 -0.04 3.20 3.24 2enzA20 HIS 270 HD2 -0.02 0.08 0.14 -0.04 6.97 7.12 2enzA20 HIS 270 HE1 0.00 0.16 -0.12 -0.04 7.75 7.75 2enzA20 HIS 271 H 0.12 0.23 0.26 -0.55 8.41 8.47 2enzA20 HIS 271 HA -0.04 0.15 0.49 -0.75 4.63 4.48 2enzA20 HIS 271 HB2 0.02 -0.04 0.20 -0.04 3.26 3.40 2enzA20 HIS 271 HB3 -0.00 0.05 0.02 -0.04 3.20 3.22 2enzA20 HIS 271 HD2 0.06 -0.04 0.15 -0.04 6.97 7.09 2enzA20 HIS 271 HE1 0.04 -0.06 -0.08 -0.04 7.75 7.61 2enzA20 ARG 272 H 0.05 -0.00 0.01 -0.55 8.46 7.97 2enzA20 ARG 272 HA -0.02 0.26 0.74 -0.75 4.34 4.56 2enzA20 ARG 272 HB2 -0.03 -0.07 0.11 -0.04 1.90 1.87 2enzA20 ARG 272 HB3 -0.03 0.09 -0.01 -0.04 1.80 1.81 2enzA20 ARG 272 HG2 -0.00 0.09 -0.02 -0.04 1.67 1.70 2enzA20 ARG 272 HG3 0.02 -0.08 -0.04 -0.04 1.67 1.54 2enzA20 ARG 272 HD2 -0.01 0.05 0.00 -0.04 3.22 3.22 2enzA20 ARG 272 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 2enzA20 CYS 273 H -0.06 -0.01 -0.03 -0.55 8.50 7.85 2enzA20 CYS 273 HA -0.45 0.16 0.30 -0.75 4.58 3.83 2enzA20 CYS 273 HB2 -0.08 -0.17 0.12 -0.04 2.97 2.79 2enzA20 CYS 273 HB3 -0.39 0.04 0.04 -0.04 2.97 2.62 2enzA20 GLN 274 H -0.29 0.14 -0.86 -0.55 8.47 6.91 2enzA20 GLN 274 HA -0.73 -0.00 0.29 -0.75 4.36 3.17 2enzA20 GLN 274 HB2 -2.38 -0.03 -0.02 -0.04 2.15 -0.32 2enzA20 GLN 274 HB3 -0.66 0.19 -0.03 -0.04 2.02 1.48 2enzA20 GLN 274 HG2 -0.18 0.04 -0.02 -0.04 2.40 2.20 2enzA20 GLN 274 HG3 -0.14 0.05 -0.31 -0.04 2.39 1.96 2enzA20 GLN 274 HE21 -0.00 0.25 0.14 -0.04 6.97 7.31 2enzA20 GLN 274 HE22 0.06 -0.08 0.01 -0.04 7.69 7.64 2enzA20 THR 275 H -0.14 0.32 -0.17 -0.55 8.28 7.73 2enzA20 THR 275 HA 0.08 0.09 0.47 -0.75 4.39 4.27 2enzA20 THR 275 HB 0.02 -0.00 0.11 -0.04 4.32 4.42 2enzA20 THR 275 HG23 0.04 -0.02 0.02 -0.04 1.22 1.22 2enzA20 LYS 276 H -0.18 0.16 -0.79 -0.55 8.42 7.06 2enzA20 LYS 276 HA 0.04 0.13 0.70 -0.75 4.32 4.43 2enzA20 LYS 276 HB2 -0.71 0.00 0.07 -0.04 1.87 1.19 2enzA20 LYS 276 HB3 0.15 -0.03 0.06 -0.04 1.79 1.93 2enzA20 LYS 276 HG2 -0.09 0.13 -0.23 -0.04 1.46 1.23 2enzA20 LYS 276 HG3 -0.11 -0.20 -0.23 -0.04 1.46 0.89 2enzA20 LYS 276 HD2 0.01 -0.07 -0.10 -0.04 1.69 1.49 2enzA20 LYS 276 HD3 0.07 0.02 -0.03 -0.04 1.68 1.69 2enzA20 LYS 276 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 2enzA20 LYS 276 HE3 0.01 0.15 -0.29 -0.04 2.99 2.82 2enzA20 VAL 277 H -0.02 0.24 -0.16 -0.55 8.24 7.75 2enzA20 VAL 277 HA 0.33 0.04 0.47 -0.75 4.13 4.21 2enzA20 VAL 277 HB 0.36 0.10 0.04 -0.04 2.12 2.58 2enzA20 VAL 277 HG13 0.23 -0.00 0.09 -0.04 0.97 1.24 2enzA20 VAL 277 HG23 0.02 -0.01 0.06 -0.04 0.95 0.98 2enzA20 ALA 278 H 0.21 0.05 0.14 -0.55 8.40 8.25 2enzA20 ALA 278 HA 0.10 0.21 0.58 -0.75 4.34 4.47 2enzA20 ALA 278 HB3 0.10 0.00 0.06 -0.04 1.41 1.52 2enzA20 ASN 279 H 0.04 0.19 0.04 -0.55 8.53 8.25 2enzA20 ASN 279 HA -0.08 0.11 0.68 -0.75 4.76 4.72 2enzA20 ASN 279 HB2 -0.02 0.00 0.13 -0.04 2.88 2.96 2enzA20 ASN 279 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.72 2enzA20 ASN 279 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 2enzA20 ASN 279 HD22 0.03 0.06 -0.01 -0.04 7.74 7.78 2enzA20 LEU 280 H -0.08 0.25 -0.65 -0.55 8.37 7.35 2enzA20 LEU 280 HA -0.08 0.20 0.89 -0.75 4.35 4.61 2enzA20 LEU 280 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 2enzA20 LEU 280 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 2enzA20 LEU 280 HG 0.00 -0.14 -0.38 -0.04 1.64 1.08 2enzA20 LEU 280 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 2enzA20 LEU 280 HD23 -0.02 0.05 -0.02 -0.04 0.89 0.87 2enzA20 CYS 281 H -0.26 0.75 0.06 -0.55 8.50 8.50 2enzA20 CYS 281 HA -0.07 0.01 0.59 -0.75 4.58 4.35 2enzA20 CYS 281 HB2 -0.59 -0.07 -0.24 -0.04 2.97 2.03 2enzA20 CYS 281 HB3 -0.19 0.13 -0.10 -0.04 2.97 2.78 2enzA20 GLY 282 H 0.06 0.11 0.08 -0.55 8.43 8.13 2enzA20 GLY 282 HA2 0.01 0.07 0.34 -0.51 4.01 3.93 2enzA20 GLY 282 HA3 -0.01 0.21 0.49 -0.51 4.01 4.19 2enzA20 ILE 283 H -0.01 0.27 -1.12 -0.55 8.25 6.85 2enzA20 ILE 283 HA 0.00 0.10 0.35 -0.75 4.18 3.88 2enzA20 ILE 283 HB 0.00 0.02 -0.11 -0.04 1.89 1.76 2enzA20 ILE 283 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.42 2enzA20 ILE 283 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.17 2enzA20 ILE 283 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 2enzA20 ILE 283 HD13 -0.03 -0.05 -0.08 -0.04 0.88 0.68 2enzA20 ASN 284 H 0.04 -0.02 -0.49 -0.55 8.53 7.52 2enzA20 ASN 284 HA 0.03 0.28 0.70 -0.75 4.76 5.01 2enzA20 ASN 284 HB2 0.04 0.02 0.03 -0.04 2.88 2.94 2enzA20 ASN 284 HB3 0.05 0.02 -0.11 -0.04 2.79 2.72 2enzA20 ASN 284 HD21 0.11 -0.01 -0.01 -0.04 7.03 7.07 2enzA20 ASN 284 HD22 0.24 -0.07 -0.01 -0.04 7.74 7.86