============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 11 0.900 -8.388 1.699 -42.943 -99.200 -91.000 HIS 14 0.900 -1.435 4.833 -34.553 -99.200 -91.000 TYR 26 0.840 8.451 -5.178 -19.421 -99.200 -91.000 TRP 33 1.040 2.853 -14.789 -14.409 -99.200 -91.000 TRP6 33 1.020 4.307 -16.600 -13.990 -99.200 -91.000 TYR 38 0.840 1.892 -3.889 -21.755 -99.200 -91.000 PHE 48 1.000 -12.281 -1.658 -32.867 -99.200 -91.000 HIS 49 0.900 -10.342 -6.558 -39.809 -99.200 -91.000 TYR 55 0.840 -12.675 6.166 -22.216 -99.200 -91.000 HIS 80 0.900 -3.968 18.100 -35.080 -99.200 -91.000 HIS 86 0.900 -18.052 14.356 -42.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nzpA2 ALA 242 HA 0.00 -0.04 0.12 -0.75 4.34 3.67 1nzpA2 ALA 242 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 1nzpA2 GLN 243 H 0.00 0.13 0.02 -0.55 8.47 8.08 1nzpA2 GLN 243 HA 0.00 0.27 0.93 -0.75 4.36 4.81 1nzpA2 GLN 243 HB2 0.00 -0.03 -0.01 -0.04 2.15 2.07 1nzpA2 GLN 243 HB3 0.00 -0.11 -0.19 -0.04 2.02 1.68 1nzpA2 GLN 243 HG2 0.00 0.15 -0.11 -0.04 2.40 2.40 1nzpA2 GLN 243 HG3 0.00 -0.02 -0.10 -0.04 2.39 2.23 1nzpA2 GLN 243 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1nzpA2 GLN 243 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61 1nzpA2 PRO 244 HA 0.00 0.08 0.38 -0.51 4.44 4.39 1nzpA2 PRO 244 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 1nzpA2 PRO 244 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1nzpA2 PRO 244 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 1nzpA2 PRO 244 HG3 0.00 0.06 0.03 -0.04 2.03 2.09 1nzpA2 PRO 244 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 1nzpA2 PRO 244 HD3 0.00 0.32 0.17 -0.04 3.65 4.09 1nzpA2 SER 245 H 0.00 0.18 -0.16 -0.55 8.46 7.93 1nzpA2 SER 245 HA 0.00 0.08 0.62 -0.75 4.49 4.44 1nzpA2 SER 245 HB2 0.00 0.05 -0.27 -0.04 3.95 3.70 1nzpA2 SER 245 HB3 0.00 -0.00 0.08 -0.04 3.93 3.97 1nzpA2 SER 246 H 0.00 -0.03 0.09 -0.55 8.46 7.98 1nzpA2 SER 246 HA 0.00 0.12 0.38 -0.75 4.49 4.23 1nzpA2 SER 246 HB2 0.00 -0.07 -0.30 -0.04 3.95 3.54 1nzpA2 SER 246 HB3 0.00 0.00 0.09 -0.04 3.93 3.99 1nzpA2 GLN 247 H 0.01 -0.09 0.11 -0.55 8.47 7.95 1nzpA2 GLN 247 HA 0.01 0.21 0.93 -0.75 4.36 4.76 1nzpA2 GLN 247 HB2 0.01 0.04 -0.01 -0.04 2.15 2.14 1nzpA2 GLN 247 HB3 0.01 -0.00 0.18 -0.04 2.02 2.16 1nzpA2 GLN 247 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.29 1nzpA2 GLN 247 HG3 0.01 0.02 -0.23 -0.04 2.39 2.15 1nzpA2 GLN 247 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1nzpA2 GLN 247 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1nzpA2 LYS 248 H 0.01 0.28 0.03 -0.55 8.42 8.19 1nzpA2 LYS 248 HA 0.01 0.13 0.97 -0.75 4.32 4.68 1nzpA2 LYS 248 HB2 0.01 -0.00 0.03 -0.04 1.87 1.86 1nzpA2 LYS 248 HB3 0.01 0.11 -0.02 -0.04 1.79 1.85 1nzpA2 LYS 248 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 1nzpA2 LYS 248 HG3 0.01 -0.04 -0.27 -0.04 1.46 1.11 1nzpA2 LYS 248 HD2 0.00 0.00 -0.08 -0.04 1.69 1.58 1nzpA2 LYS 248 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1nzpA2 LYS 248 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.91 1nzpA2 LYS 248 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1nzpA2 ALA 249 H 0.02 0.12 0.08 -0.55 8.40 8.08 1nzpA2 ALA 249 HA 0.02 0.06 0.35 -0.75 4.34 4.01 1nzpA2 ALA 249 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1nzpA2 THR 250 H 0.02 0.13 0.09 -0.55 8.28 7.97 1nzpA2 THR 250 HA 0.05 0.20 0.62 -0.75 4.39 4.51 1nzpA2 THR 250 HB 0.04 -0.00 0.23 -0.04 4.32 4.55 1nzpA2 THR 250 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 1nzpA2 ASN 251 H 0.06 0.47 -0.18 -0.55 8.53 8.34 1nzpA2 ASN 251 HA -0.00 0.22 0.91 -0.75 4.76 5.14 1nzpA2 ASN 251 HB2 0.07 -0.30 -0.08 -0.04 2.88 2.54 1nzpA2 ASN 251 HB3 0.03 0.11 -0.11 -0.04 2.79 2.78 1nzpA2 ASN 251 HD21 0.12 -0.07 -0.18 -0.04 7.03 6.86 1nzpA2 ASN 251 HD22 0.09 0.07 -0.06 -0.04 7.74 7.79 1nzpA2 HIS 252 H -0.03 0.23 0.12 -0.55 8.41 8.19 1nzpA2 HIS 252 HA 0.04 0.13 0.46 -0.75 4.63 4.50 1nzpA2 HIS 252 HB2 0.04 -0.00 0.13 -0.04 3.26 3.39 1nzpA2 HIS 252 HB3 0.03 0.03 0.06 -0.04 3.20 3.28 1nzpA2 HIS 252 HD2 0.02 -0.04 -0.18 -0.04 6.97 6.73 1nzpA2 HIS 252 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.72 1nzpA2 ASN 253 H 0.15 0.11 -0.10 -0.55 8.53 8.14 1nzpA2 ASN 253 HA 0.29 0.15 0.52 -0.75 4.76 4.97 1nzpA2 ASN 253 HB2 0.15 -0.09 0.05 -0.04 2.88 2.94 1nzpA2 ASN 253 HB3 0.15 -0.02 0.28 -0.04 2.79 3.16 1nzpA2 ASN 253 HD21 0.31 -0.13 0.14 -0.04 7.03 7.31 1nzpA2 ASN 253 HD22 0.13 0.01 0.10 -0.04 7.74 7.94 1nzpA2 LEU 254 H 0.15 0.21 -0.12 -0.55 8.37 8.06 1nzpA2 LEU 254 HA 0.00 0.25 0.90 -0.75 4.35 4.76 1nzpA2 LEU 254 HB2 0.04 -0.01 0.03 -0.04 1.64 1.65 1nzpA2 LEU 254 HB3 0.01 0.05 0.15 -0.04 1.64 1.82 1nzpA2 LEU 254 HG 0.05 -0.26 -0.29 -0.04 1.64 1.10 1nzpA2 LEU 254 HD13 -0.01 0.03 0.00 -0.04 0.93 0.92 1nzpA2 LEU 254 HD23 0.04 0.12 -0.02 -0.04 0.89 0.99 1nzpA2 HIS 255 H 0.20 0.18 -0.21 -0.55 8.41 8.03 1nzpA2 HIS 255 HA 0.01 0.13 0.46 -0.75 4.63 4.47 1nzpA2 HIS 255 HB2 0.01 0.05 0.05 -0.04 3.26 3.34 1nzpA2 HIS 255 HB3 0.02 0.07 0.05 -0.04 3.20 3.29 1nzpA2 HIS 255 HD2 0.01 0.04 -0.14 -0.04 6.97 6.84 1nzpA2 HIS 255 HE1 0.04 0.07 0.02 -0.04 7.75 7.84 1nzpA2 ILE 256 H -0.47 0.12 -0.34 -0.55 8.25 7.01 1nzpA2 ILE 256 HA -0.15 0.13 0.40 -0.75 4.18 3.80 1nzpA2 ILE 256 HB -0.14 0.04 -0.07 -0.04 1.89 1.68 1nzpA2 ILE 256 HG12 -0.26 0.09 -0.04 -0.04 1.49 1.24 1nzpA2 ILE 256 HG13 -0.88 -0.14 -0.02 -0.04 1.21 0.13 1nzpA2 ILE 256 HG23 -0.10 0.03 -0.03 -0.04 0.93 0.79 1nzpA2 ILE 256 HD13 -0.16 0.03 -0.00 -0.04 0.88 0.71 1nzpA2 THR 257 H -0.09 0.15 -0.26 -0.55 8.28 7.54 1nzpA2 THR 257 HA -0.05 0.05 0.28 -0.75 4.39 3.91 1nzpA2 THR 257 HB -0.02 0.04 0.02 -0.04 4.32 4.31 1nzpA2 THR 257 HG23 -0.03 0.00 0.00 -0.04 1.22 1.16 1nzpA2 GLU 258 H -0.03 0.19 -0.71 -0.55 8.60 7.50 1nzpA2 GLU 258 HA -0.02 0.08 0.44 -0.75 4.29 4.04 1nzpA2 GLU 258 HB2 0.02 0.16 0.14 -0.04 2.09 2.37 1nzpA2 GLU 258 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1nzpA2 GLU 258 HG2 0.01 0.01 0.04 -0.04 2.34 2.35 1nzpA2 GLU 258 HG3 0.05 -0.03 0.13 -0.04 2.34 2.44 1nzpA2 LYS 259 H -0.03 0.40 -0.01 -0.55 8.42 8.23 1nzpA2 LYS 259 HA -0.05 0.02 0.43 -0.75 4.32 3.96 1nzpA2 LYS 259 HB2 -0.04 0.10 0.19 -0.04 1.87 2.08 1nzpA2 LYS 259 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.67 1nzpA2 LYS 259 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 1nzpA2 LYS 259 HG3 0.00 0.06 0.03 -0.04 1.46 1.52 1nzpA2 LYS 259 HD2 -0.03 0.03 0.04 -0.04 1.69 1.69 1nzpA2 LYS 259 HD3 -0.05 -0.08 0.11 -0.04 1.68 1.63 1nzpA2 LYS 259 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1nzpA2 LYS 259 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1nzpA2 LEU 260 H -0.08 0.36 -0.66 -0.55 8.37 7.45 1nzpA2 LEU 260 HA -0.27 0.05 0.54 -0.75 4.35 3.91 1nzpA2 LEU 260 HB2 -0.07 0.10 0.05 -0.04 1.64 1.68 1nzpA2 LEU 260 HB3 -0.07 -0.00 -0.04 -0.04 1.64 1.49 1nzpA2 LEU 260 HG -0.03 -0.02 -0.11 -0.04 1.64 1.44 1nzpA2 LEU 260 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 1nzpA2 LEU 260 HD23 -0.08 -0.05 -0.19 -0.04 0.89 0.53 1nzpA2 GLU 261 H -0.07 0.44 -0.27 -0.55 8.60 8.15 1nzpA2 GLU 261 HA -0.04 0.08 0.62 -0.75 4.29 4.20 1nzpA2 GLU 261 HB2 -0.03 0.18 0.29 -0.04 2.09 2.49 1nzpA2 GLU 261 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 1nzpA2 GLU 261 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1nzpA2 GLU 261 HG3 -0.02 0.10 0.01 -0.04 2.34 2.39 1nzpA2 VAL 262 H -0.06 0.45 -0.02 -0.55 8.24 8.06 1nzpA2 VAL 262 HA -0.02 0.07 0.49 -0.75 4.13 3.92 1nzpA2 VAL 262 HB -0.03 0.02 -0.04 -0.04 2.12 2.02 1nzpA2 VAL 262 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 1nzpA2 VAL 262 HG23 -0.05 0.10 0.09 -0.04 0.95 1.05 1nzpA2 LEU 263 H -0.16 0.31 -0.32 -0.55 8.37 7.65 1nzpA2 LEU 263 HA -0.13 0.08 0.49 -0.75 4.35 4.04 1nzpA2 LEU 263 HB2 -0.42 0.19 0.17 -0.04 1.64 1.53 1nzpA2 LEU 263 HB3 -0.70 -0.02 -0.07 -0.04 1.64 0.80 1nzpA2 LEU 263 HG -0.22 -0.04 0.05 -0.04 1.64 1.38 1nzpA2 LEU 263 HD13 -0.12 0.03 0.02 -0.04 0.93 0.81 1nzpA2 LEU 263 HD23 -0.34 -0.00 -0.01 -0.04 0.89 0.49 1nzpA2 ALA 264 H -0.16 0.30 -0.32 -0.55 8.40 7.67 1nzpA2 ALA 264 HA 0.05 0.01 0.50 -0.75 4.34 4.15 1nzpA2 ALA 264 HB3 0.03 0.10 0.14 -0.04 1.41 1.64 1nzpA2 LYS 265 H -0.01 0.38 -0.32 -0.55 8.42 7.91 1nzpA2 LYS 265 HA 0.04 0.07 0.47 -0.75 4.32 4.14 1nzpA2 LYS 265 HB2 0.00 0.33 0.20 -0.04 1.87 2.36 1nzpA2 LYS 265 HB3 0.02 -0.00 0.12 -0.04 1.79 1.88 1nzpA2 LYS 265 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 1nzpA2 LYS 265 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 1nzpA2 LYS 265 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1nzpA2 LYS 265 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1nzpA2 LYS 265 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.89 1nzpA2 LYS 265 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1nzpA2 ALA 266 H 0.05 0.50 -0.10 -0.55 8.40 8.30 1nzpA2 ALA 266 HA 0.07 0.05 0.39 -0.75 4.34 4.09 1nzpA2 ALA 266 HB3 0.12 0.09 0.11 -0.04 1.41 1.69 1nzpA2 TYR 267 H 0.30 0.38 -0.35 -0.55 8.29 8.06 1nzpA2 TYR 267 HA 0.04 -0.01 0.46 -0.75 4.56 4.30 1nzpA2 TYR 267 HB2 0.09 0.15 0.14 -0.04 3.06 3.40 1nzpA2 TYR 267 HB3 0.08 0.04 0.07 -0.04 2.98 3.14 1nzpA2 TYR 267 HD2 0.07 -0.10 -0.02 -0.04 7.15 7.06 1nzpA2 TYR 267 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.85 1nzpA2 SER 268 H 0.14 0.29 -0.49 -0.55 8.46 7.86 1nzpA2 SER 268 HA 0.08 0.04 0.31 -0.75 4.49 4.17 1nzpA2 SER 268 HB2 0.06 -0.06 0.09 -0.04 3.95 3.99 1nzpA2 SER 268 HB3 0.06 0.14 0.28 -0.04 3.93 4.37 1nzpA2 VAL 269 H 0.06 0.39 -0.25 -0.55 8.24 7.89 1nzpA2 VAL 269 HA 0.02 0.12 0.62 -0.75 4.13 4.14 1nzpA2 VAL 269 HB 0.03 0.06 0.07 -0.04 2.12 2.24 1nzpA2 VAL 269 HG13 0.02 -0.02 0.03 -0.04 0.97 0.95 1nzpA2 VAL 269 HG23 0.03 0.07 -0.04 -0.04 0.95 0.96 1nzpA2 GLN 270 H 0.03 0.37 -0.12 -0.55 8.47 8.21 1nzpA2 GLN 270 HA -0.01 0.10 0.53 -0.75 4.36 4.22 1nzpA2 GLN 270 HB2 -0.09 -0.03 0.16 -0.04 2.15 2.15 1nzpA2 GLN 270 HB3 -0.09 -0.06 0.08 -0.04 2.02 1.92 1nzpA2 GLN 270 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 1nzpA2 GLN 270 HG3 -0.01 0.09 -0.03 -0.04 2.39 2.41 1nzpA2 GLN 270 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 1nzpA2 GLN 270 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 1nzpA2 GLY 271 H 0.02 0.24 -0.56 -0.55 8.43 7.58 1nzpA2 GLY 271 HA2 0.03 0.06 0.21 -0.51 4.01 3.80 1nzpA2 GLY 271 HA3 0.01 0.18 0.85 -0.51 4.01 4.54 1nzpA2 ASP 272 H -0.02 0.16 -0.07 -0.55 8.40 7.92 1nzpA2 ASP 272 HA 0.10 -0.03 0.48 -0.75 4.63 4.43 1nzpA2 ASP 272 HB2 -0.08 0.09 0.26 -0.04 2.71 2.94 1nzpA2 ASP 272 HB3 0.24 -0.19 0.11 -0.04 2.70 2.81 1nzpA2 LYS 273 H 0.18 0.35 0.41 -0.55 8.42 8.80 1nzpA2 LYS 273 HA 0.07 0.18 0.57 -0.75 4.32 4.40 1nzpA2 LYS 273 HB2 0.06 0.18 0.12 -0.04 1.87 2.19 1nzpA2 LYS 273 HB3 0.03 -0.06 0.11 -0.04 1.79 1.82 1nzpA2 LYS 273 HG2 -0.07 -0.06 0.00 -0.04 1.46 1.29 1nzpA2 LYS 273 HG3 -0.02 0.08 0.02 -0.04 1.46 1.50 1nzpA2 LYS 273 HD2 -0.08 0.04 0.01 -0.04 1.69 1.62 1nzpA2 LYS 273 HD3 -0.26 -0.04 -0.04 -0.04 1.68 1.29 1nzpA2 LYS 273 HE2 -0.21 -0.03 -0.04 -0.04 2.99 2.67 1nzpA2 LYS 273 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.85 1nzpA2 TRP 274 H 0.43 0.13 0.11 -0.55 7.97 8.09 1nzpA2 TRP 274 HA 0.02 0.13 0.40 -0.75 4.62 4.41 1nzpA2 TRP 274 HB2 0.02 -0.01 0.17 -0.04 3.23 3.37 1nzpA2 TRP 274 HB3 0.01 0.04 -0.03 -0.04 3.23 3.22 1nzpA2 TRP 274 HD1 -0.00 -0.01 0.00 -0.04 7.22 7.17 1nzpA2 TRP 274 HE1 -0.00 0.02 0.01 -0.04 10.20 10.19 1nzpA2 TRP 274 HE3 0.01 -0.06 0.09 -0.04 7.59 7.59 1nzpA2 TRP 274 HZ2 0.00 0.02 0.01 -0.04 7.44 7.42 1nzpA2 TRP 274 HZ3 0.00 0.03 0.03 -0.04 7.13 7.16 1nzpA2 TRP 274 HH2 0.00 0.02 0.01 -0.04 7.19 7.19 1nzpA2 ARG 275 H 0.29 0.08 -0.21 -0.55 8.46 8.07 1nzpA2 ARG 275 HA 0.10 0.08 0.43 -0.75 4.34 4.19 1nzpA2 ARG 275 HB2 0.40 0.09 -0.03 -0.04 1.90 2.32 1nzpA2 ARG 275 HB3 0.14 0.04 0.03 -0.04 1.80 1.97 1nzpA2 ARG 275 HG2 0.17 -0.02 0.01 -0.04 1.67 1.80 1nzpA2 ARG 275 HG3 0.23 -0.05 0.02 -0.04 1.67 1.83 1nzpA2 ARG 275 HD2 0.26 0.03 0.01 -0.04 3.22 3.48 1nzpA2 ARG 275 HD3 0.24 0.02 -0.00 -0.04 3.22 3.44 1nzpA2 ALA 276 H 0.21 0.22 -0.40 -0.55 8.40 7.88 1nzpA2 ALA 276 HA 0.16 -0.03 0.41 -0.75 4.34 4.12 1nzpA2 ALA 276 HB3 0.14 0.05 0.11 -0.04 1.41 1.66 1nzpA2 LEU 277 H 0.05 0.34 -0.61 -0.55 8.37 7.61 1nzpA2 LEU 277 HA -0.01 0.05 0.49 -0.75 4.35 4.13 1nzpA2 LEU 277 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.55 1nzpA2 LEU 277 HB3 -0.08 0.19 0.21 -0.04 1.64 1.92 1nzpA2 LEU 277 HG -0.04 0.02 -0.42 -0.04 1.64 1.16 1nzpA2 LEU 277 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.75 1nzpA2 LEU 277 HD23 -0.18 -0.02 0.02 -0.04 0.89 0.67 1nzpA2 GLY 278 H 0.01 0.37 -0.06 -0.55 8.43 8.21 1nzpA2 GLY 278 HA2 -0.02 0.05 0.44 -0.51 4.01 3.96 1nzpA2 GLY 278 HA3 -0.07 0.04 0.35 -0.51 4.01 3.82 1nzpA2 TYR 279 H 0.02 0.44 -0.15 -0.55 8.29 8.04 1nzpA2 TYR 279 HA -0.04 0.02 0.45 -0.75 4.56 4.24 1nzpA2 TYR 279 HB2 -0.05 0.08 0.13 -0.04 3.06 3.17 1nzpA2 TYR 279 HB3 -0.06 0.11 0.00 -0.04 2.98 3.00 1nzpA2 TYR 279 HD2 -0.13 -0.00 -0.05 -0.04 7.15 6.93 1nzpA2 TYR 279 HE2 -0.17 -0.01 -0.05 -0.04 6.85 6.58 1nzpA2 ALA 280 H 0.10 0.47 -0.15 -0.55 8.40 8.28 1nzpA2 ALA 280 HA 0.03 0.02 0.39 -0.75 4.34 4.02 1nzpA2 ALA 280 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1nzpA2 LYS 281 H 0.02 0.42 -0.42 -0.55 8.42 7.88 1nzpA2 LYS 281 HA -0.01 0.02 0.43 -0.75 4.32 4.00 1nzpA2 LYS 281 HB2 -0.01 0.19 0.23 -0.04 1.87 2.24 1nzpA2 LYS 281 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1nzpA2 LYS 281 HG2 -0.02 0.00 0.05 -0.04 1.46 1.46 1nzpA2 LYS 281 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.37 1nzpA2 LYS 281 HD2 -0.01 -0.01 0.07 -0.04 1.69 1.70 1nzpA2 LYS 281 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 1nzpA2 LYS 281 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1nzpA2 LYS 281 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1nzpA2 ALA 282 H 0.03 0.38 -0.22 -0.55 8.40 8.05 1nzpA2 ALA 282 HA -0.01 0.12 0.45 -0.75 4.34 4.15 1nzpA2 ALA 282 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 1nzpA2 ILE 283 H 0.02 0.42 -0.22 -0.55 8.25 7.91 1nzpA2 ILE 283 HA -0.02 -0.03 0.41 -0.75 4.18 3.79 1nzpA2 ILE 283 HB -0.00 0.14 0.04 -0.04 1.89 2.02 1nzpA2 ILE 283 HG12 -0.02 -0.11 -0.09 -0.04 1.49 1.23 1nzpA2 ILE 283 HG13 0.02 0.30 0.10 -0.04 1.21 1.59 1nzpA2 ILE 283 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.87 1nzpA2 ILE 283 HD13 -0.01 -0.04 -0.32 -0.04 0.88 0.47 1nzpA2 ASN 284 H -0.00 0.41 -0.34 -0.55 8.53 8.05 1nzpA2 ASN 284 HA -0.01 0.03 0.41 -0.75 4.76 4.43 1nzpA2 ASN 284 HB2 -0.01 0.11 0.20 -0.04 2.88 3.14 1nzpA2 ASN 284 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.75 1nzpA2 ASN 284 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1nzpA2 ASN 284 HD22 -0.01 -0.04 -0.00 -0.04 7.74 7.65 1nzpA2 ALA 285 H -0.02 0.33 -0.31 -0.55 8.40 7.86 1nzpA2 ALA 285 HA -0.02 0.09 0.49 -0.75 4.34 4.15 1nzpA2 ALA 285 HB3 -0.04 0.11 0.00 -0.04 1.41 1.44 1nzpA2 LEU 286 H -0.03 0.48 -0.05 -0.55 8.37 8.22 1nzpA2 LEU 286 HA -0.03 0.01 0.46 -0.75 4.35 4.04 1nzpA2 LEU 286 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 1nzpA2 LEU 286 HB3 -0.03 -0.06 0.12 -0.04 1.64 1.62 1nzpA2 LEU 286 HG -0.05 0.28 0.14 -0.04 1.64 1.97 1nzpA2 LEU 286 HD13 -0.04 -0.05 -0.16 -0.04 0.93 0.64 1nzpA2 LEU 286 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.70 1nzpA2 LYS 287 H -0.02 0.23 -0.78 -0.55 8.42 7.29 1nzpA2 LYS 287 HA -0.04 -0.02 0.34 -0.75 4.32 3.85 1nzpA2 LYS 287 HB2 -0.02 0.15 0.21 -0.04 1.87 2.17 1nzpA2 LYS 287 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.75 1nzpA2 LYS 287 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 1nzpA2 LYS 287 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.43 1nzpA2 LYS 287 HD2 -0.01 0.02 -0.12 -0.04 1.69 1.54 1nzpA2 LYS 287 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 1nzpA2 LYS 287 HE2 -0.02 0.08 -0.05 -0.04 2.99 2.97 1nzpA2 LYS 287 HE3 -0.01 -0.07 -0.10 -0.04 2.99 2.77 1nzpA2 SER 288 H -0.02 0.31 -0.62 -0.55 8.46 7.58 1nzpA2 SER 288 HA -0.16 0.12 0.74 -0.75 4.49 4.43 1nzpA2 SER 288 HB2 0.02 -0.04 -0.01 -0.04 3.95 3.88 1nzpA2 SER 288 HB3 -0.02 -0.08 0.08 -0.04 3.93 3.87 1nzpA2 PHE 289 H 0.10 0.13 -0.06 -0.55 8.34 7.96 1nzpA2 PHE 289 HA -0.07 -0.09 0.42 -0.75 4.62 4.12 1nzpA2 PHE 289 HB2 -0.06 -0.01 0.20 -0.04 3.15 3.24 1nzpA2 PHE 289 HB3 -0.06 0.02 0.12 -0.04 3.06 3.11 1nzpA2 PHE 289 HD2 -0.02 -0.01 -0.02 -0.04 7.28 7.18 1nzpA2 PHE 289 HE2 -0.00 -0.06 -0.12 -0.04 7.38 7.15 1nzpA2 PHE 289 HZ -0.00 -0.05 -0.03 -0.04 7.32 7.19 1nzpA2 HIS 290 H -0.22 0.04 0.30 -0.55 8.41 7.98 1nzpA2 HIS 290 HA -0.09 0.17 0.73 -0.75 4.63 4.69 1nzpA2 HIS 290 HB2 -0.12 -0.05 0.16 -0.04 3.26 3.21 1nzpA2 HIS 290 HB3 -0.10 -0.06 0.03 -0.04 3.20 3.02 1nzpA2 HIS 290 HD2 -0.04 -0.05 0.07 -0.04 6.97 6.91 1nzpA2 HIS 290 HE1 -0.03 -0.04 -0.00 -0.04 7.75 7.64 1nzpA2 LYS 291 H -0.42 -0.03 0.09 -0.55 8.42 7.50 1nzpA2 LYS 291 HA -0.05 0.13 0.57 -0.75 4.32 4.20 1nzpA2 LYS 291 HB2 -0.14 0.09 0.02 -0.04 1.87 1.79 1nzpA2 LYS 291 HB3 -0.17 -0.02 0.09 -0.04 1.79 1.65 1nzpA2 LYS 291 HG2 -1.18 -0.11 0.11 -0.04 1.46 0.23 1nzpA2 LYS 291 HG3 -0.55 0.05 -0.08 -0.04 1.46 0.84 1nzpA2 LYS 291 HD2 -0.24 -0.02 0.05 -0.04 1.69 1.44 1nzpA2 LYS 291 HD3 -0.36 0.01 0.02 -0.04 1.68 1.32 1nzpA2 LYS 291 HE2 -0.10 0.02 0.01 -0.04 2.99 2.88 1nzpA2 LYS 291 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.88 1nzpA2 PRO 292 HA 0.13 -0.03 0.33 -0.51 4.44 4.35 1nzpA2 PRO 292 HB2 0.08 0.02 -0.02 -0.04 2.28 2.32 1nzpA2 PRO 292 HB3 0.12 0.04 -0.01 -0.04 2.02 2.13 1nzpA2 PRO 292 HG2 0.07 0.04 0.06 -0.04 2.03 2.16 1nzpA2 PRO 292 HG3 0.23 -0.01 0.07 -0.04 2.03 2.28 1nzpA2 PRO 292 HD2 0.03 0.07 0.18 -0.04 3.68 3.93 1nzpA2 PRO 292 HD3 0.13 0.19 0.27 -0.04 3.65 4.19 1nzpA2 VAL 293 H 0.17 0.12 0.19 -0.55 8.24 8.17 1nzpA2 VAL 293 HA 0.26 0.10 0.65 -0.75 4.13 4.39 1nzpA2 VAL 293 HB 0.22 0.10 0.05 -0.04 2.12 2.45 1nzpA2 VAL 293 HG13 0.07 0.03 -0.01 -0.04 0.97 1.02 1nzpA2 VAL 293 HG23 0.03 -0.04 -0.06 -0.04 0.95 0.83 1nzpA2 THR 294 H 0.10 -0.08 0.21 -0.55 8.28 7.97 1nzpA2 THR 294 HA 0.08 0.29 0.90 -0.75 4.39 4.91 1nzpA2 THR 294 HB 0.06 -0.02 0.05 -0.04 4.32 4.37 1nzpA2 THR 294 HG23 0.06 0.07 -0.09 -0.04 1.22 1.21 1nzpA2 SER 295 H 0.07 -0.04 0.24 -0.55 8.46 8.19 1nzpA2 SER 295 HA 0.13 0.33 0.91 -0.75 4.49 5.10 1nzpA2 SER 295 HB2 0.09 0.14 -0.08 -0.04 3.95 4.07 1nzpA2 SER 295 HB3 0.07 -0.17 0.06 -0.04 3.93 3.85 1nzpA2 TYR 296 H 0.51 0.25 0.15 -0.55 8.29 8.65 1nzpA2 TYR 296 HA -0.03 0.19 0.42 -0.75 4.56 4.38 1nzpA2 TYR 296 HB2 -0.02 -0.03 -0.19 -0.04 3.06 2.78 1nzpA2 TYR 296 HB3 -0.01 0.08 0.03 -0.04 2.98 3.04 1nzpA2 TYR 296 HD2 -0.01 -0.07 0.05 -0.04 7.15 7.08 1nzpA2 TYR 296 HE2 -0.00 0.04 0.00 -0.04 6.85 6.84 1nzpA2 GLN 297 H -0.43 0.09 -0.11 -0.55 8.47 7.48 1nzpA2 GLN 297 HA -0.48 0.15 0.43 -0.75 4.36 3.70 1nzpA2 GLN 297 HB2 -0.23 0.10 -0.03 -0.04 2.15 1.95 1nzpA2 GLN 297 HB3 -0.63 0.05 0.06 -0.04 2.02 1.46 1nzpA2 GLN 297 HG2 -0.14 -0.08 0.06 -0.04 2.40 2.20 1nzpA2 GLN 297 HG3 -0.09 -0.06 -0.01 -0.04 2.39 2.19 1nzpA2 GLN 297 HE21 -0.05 0.01 -0.10 -0.04 6.97 6.79 1nzpA2 GLN 297 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.65 1nzpA2 GLU 298 H -0.08 0.01 -0.31 -0.55 8.60 7.68 1nzpA2 GLU 298 HA -0.01 0.14 0.41 -0.75 4.29 4.08 1nzpA2 GLU 298 HB2 0.06 0.02 0.06 -0.04 2.09 2.18 1nzpA2 GLU 298 HB3 0.12 0.12 0.11 -0.04 1.99 2.29 1nzpA2 GLU 298 HG2 0.00 -0.17 0.07 -0.04 2.34 2.20 1nzpA2 GLU 298 HG3 0.06 -0.33 0.18 -0.04 2.34 2.21 1nzpA2 ALA 299 H -0.11 0.15 -0.48 -0.55 8.40 7.40 1nzpA2 ALA 299 HA -0.52 0.16 0.61 -0.75 4.34 3.84 1nzpA2 ALA 299 HB3 -0.14 0.00 0.06 -0.04 1.41 1.29 1nzpA2 CYS 300 H -0.16 0.22 -0.22 -0.55 8.50 7.79 1nzpA2 CYS 300 HA -0.10 0.08 0.43 -0.75 4.58 4.24 1nzpA2 CYS 300 HB2 -0.13 -0.02 0.05 -0.04 2.97 2.84 1nzpA2 CYS 300 HB3 -0.16 0.04 0.07 -0.04 2.97 2.89 1nzpA2 SER 301 H -0.13 0.14 -0.56 -0.55 8.46 7.36 1nzpA2 SER 301 HA -0.05 0.01 0.35 -0.75 4.49 4.05 1nzpA2 SER 301 HB2 0.02 0.06 -0.06 -0.04 3.95 3.93 1nzpA2 SER 301 HB3 0.01 -0.06 0.08 -0.04 3.93 3.91 1nzpA2 ILE 302 H -0.17 0.16 -0.65 -0.55 8.25 7.04 1nzpA2 ILE 302 HA -0.02 0.09 0.50 -0.75 4.18 4.00 1nzpA2 ILE 302 HB -0.15 -0.03 -0.06 -0.04 1.89 1.61 1nzpA2 ILE 302 HG12 -0.44 -0.04 -0.01 -0.04 1.49 0.96 1nzpA2 ILE 302 HG13 -0.45 -0.04 0.01 -0.04 1.21 0.68 1nzpA2 ILE 302 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.81 1nzpA2 ILE 302 HD13 -0.63 -0.05 0.04 -0.04 0.88 0.21 1nzpA2 PRO 303 HA -0.02 -0.01 0.42 -0.51 4.44 4.32 1nzpA2 PRO 303 HB2 -0.01 0.02 0.11 -0.04 2.28 2.36 1nzpA2 PRO 303 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1nzpA2 PRO 303 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 1nzpA2 PRO 303 HG3 0.00 0.06 0.13 -0.04 2.03 2.18 1nzpA2 PRO 303 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1nzpA2 PRO 303 HD3 0.01 0.24 0.33 -0.04 3.65 4.19 1nzpA2 GLY 304 H -0.02 0.12 0.23 -0.55 8.43 8.21 1nzpA2 GLY 304 HA2 -0.02 -0.05 0.31 -0.51 4.01 3.74 1nzpA2 GLY 304 HA3 -0.02 0.24 0.87 -0.51 4.01 4.59 1nzpA2 ILE 305 H -0.04 0.32 0.16 -0.55 8.25 8.14 1nzpA2 ILE 305 HA -0.03 0.03 0.94 -0.75 4.18 4.37 1nzpA2 ILE 305 HB -0.07 0.13 0.08 -0.04 1.89 1.98 1nzpA2 ILE 305 HG12 -0.05 0.02 -0.34 -0.04 1.49 1.08 1nzpA2 ILE 305 HG13 -0.06 0.15 -0.41 -0.04 1.21 0.85 1nzpA2 ILE 305 HG23 -0.04 -0.07 -0.05 -0.04 0.93 0.73 1nzpA2 ILE 305 HD13 -0.12 0.02 -0.07 -0.04 0.88 0.67 1nzpA2 GLY 306 H -0.02 0.03 0.13 -0.55 8.43 8.02 1nzpA2 GLY 306 HA2 -0.02 0.37 0.90 -0.51 4.01 4.75 1nzpA2 GLY 306 HA3 -0.01 -0.04 0.40 -0.51 4.01 3.85 1nzpA2 LYS 307 H 0.00 0.21 0.19 -0.55 8.42 8.27 1nzpA2 LYS 307 HA 0.05 0.16 0.52 -0.75 4.32 4.29 1nzpA2 LYS 307 HB2 0.02 0.01 0.18 -0.04 1.87 2.04 1nzpA2 LYS 307 HB3 0.05 0.06 -0.03 -0.04 1.79 1.82 1nzpA2 LYS 307 HG2 0.10 -0.02 0.05 -0.04 1.46 1.54 1nzpA2 LYS 307 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 1nzpA2 LYS 307 HD2 0.07 0.04 0.00 -0.04 1.69 1.76 1nzpA2 LYS 307 HD3 0.05 0.02 0.00 -0.04 1.68 1.71 1nzpA2 LYS 307 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 1nzpA2 LYS 307 HE3 0.20 -0.06 0.00 -0.04 2.99 3.09 1nzpA2 ARG 308 H 0.01 0.08 -0.00 -0.55 8.46 7.99 1nzpA2 ARG 308 HA 0.02 0.15 0.41 -0.75 4.34 4.16 1nzpA2 ARG 308 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.97 1nzpA2 ARG 308 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.77 1nzpA2 ARG 308 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 1nzpA2 ARG 308 HG3 0.00 0.02 0.05 -0.04 1.67 1.70 1nzpA2 ARG 308 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.18 1nzpA2 ARG 308 HD3 -0.01 0.05 0.00 -0.04 3.22 3.22 1nzpA2 MET 309 H 0.00 0.00 -0.23 -0.55 8.47 7.69 1nzpA2 MET 309 HA 0.02 0.14 0.45 -0.75 4.52 4.37 1nzpA2 MET 309 HB2 -0.01 -0.18 0.14 -0.04 2.15 2.06 1nzpA2 MET 309 HB3 -0.01 0.13 -0.04 -0.04 2.03 2.07 1nzpA2 MET 309 HG2 0.02 0.07 0.02 -0.04 2.63 2.70 1nzpA2 MET 309 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 1nzpA2 MET 309 HE3 -0.04 -0.04 -0.00 -0.04 2.10 1.98 1nzpA2 ALA 310 H 0.02 0.37 -0.26 -0.55 8.40 7.98 1nzpA2 ALA 310 HA 0.01 0.06 0.33 -0.75 4.34 3.99 1nzpA2 ALA 310 HB3 0.07 -0.00 0.09 -0.04 1.41 1.52 1nzpA2 GLU 311 H 0.08 0.53 -0.25 -0.55 8.60 8.42 1nzpA2 GLU 311 HA 0.02 -0.00 0.45 -0.75 4.29 4.01 1nzpA2 GLU 311 HB2 0.02 0.14 0.11 -0.04 2.09 2.31 1nzpA2 GLU 311 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.96 1nzpA2 GLU 311 HG2 -0.05 -0.10 0.02 -0.04 2.34 2.17 1nzpA2 GLU 311 HG3 0.08 0.14 0.07 -0.04 2.34 2.59 1nzpA2 LYS 312 H 0.03 0.22 -0.54 -0.55 8.42 7.57 1nzpA2 LYS 312 HA 0.02 0.05 0.48 -0.75 4.32 4.11 1nzpA2 LYS 312 HB2 0.03 0.14 0.17 -0.04 1.87 2.18 1nzpA2 LYS 312 HB3 0.05 0.10 0.17 -0.04 1.79 2.07 1nzpA2 LYS 312 HG2 0.15 -0.03 -0.02 -0.04 1.46 1.52 1nzpA2 LYS 312 HG3 0.07 -0.03 -0.06 -0.04 1.46 1.41 1nzpA2 LYS 312 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 1nzpA2 LYS 312 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 1nzpA2 LYS 312 HE2 0.10 -0.02 -0.03 -0.04 2.99 3.00 1nzpA2 LYS 312 HE3 0.09 0.01 -0.02 -0.04 2.99 3.03 1nzpA2 ILE 313 H 0.02 0.59 -0.15 -0.55 8.25 8.17 1nzpA2 ILE 313 HA -0.01 0.04 0.40 -0.75 4.18 3.86 1nzpA2 ILE 313 HB -0.00 0.13 0.09 -0.04 1.89 2.06 1nzpA2 ILE 313 HG12 -0.03 -0.04 -0.06 -0.04 1.49 1.32 1nzpA2 ILE 313 HG13 0.01 0.06 -0.00 -0.04 1.21 1.23 1nzpA2 ILE 313 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 1nzpA2 ILE 313 HD13 -0.04 -0.03 -0.20 -0.04 0.88 0.57 1nzpA2 ILE 314 H 0.02 0.34 -0.29 -0.55 8.25 7.77 1nzpA2 ILE 314 HA 0.01 0.04 0.38 -0.75 4.18 3.86 1nzpA2 ILE 314 HB -0.01 0.14 0.07 -0.04 1.89 2.05 1nzpA2 ILE 314 HG12 0.07 0.30 0.07 -0.04 1.49 1.89 1nzpA2 ILE 314 HG13 0.06 -0.14 -0.00 -0.04 1.21 1.09 1nzpA2 ILE 314 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 1nzpA2 ILE 314 HD13 0.06 -0.01 -0.26 -0.04 0.88 0.63 1nzpA2 GLU 315 H 0.00 0.32 -0.40 -0.55 8.60 7.97 1nzpA2 GLU 315 HA -0.01 0.06 0.38 -0.75 4.29 3.97 1nzpA2 GLU 315 HB2 0.00 0.12 0.23 -0.04 2.09 2.41 1nzpA2 GLU 315 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 1nzpA2 GLU 315 HG2 0.00 -0.04 0.01 -0.04 2.34 2.28 1nzpA2 GLU 315 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.32 1nzpA2 ILE 316 H -0.00 0.38 -0.23 -0.55 8.25 7.85 1nzpA2 ILE 316 HA -0.00 0.08 0.43 -0.75 4.18 3.93 1nzpA2 ILE 316 HB -0.03 0.08 0.07 -0.04 1.89 1.97 1nzpA2 ILE 316 HG12 -0.04 -0.02 0.00 -0.04 1.49 1.40 1nzpA2 ILE 316 HG13 -0.01 0.05 0.04 -0.04 1.21 1.25 1nzpA2 ILE 316 HG23 -0.02 -0.02 -0.02 -0.04 0.93 0.82 1nzpA2 ILE 316 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.68 1nzpA2 LEU 317 H 0.01 0.24 -0.49 -0.55 8.37 7.58 1nzpA2 LEU 317 HA 0.08 0.03 0.42 -0.75 4.35 4.13 1nzpA2 LEU 317 HB2 0.02 0.13 0.15 -0.04 1.64 1.90 1nzpA2 LEU 317 HB3 0.06 -0.15 0.05 -0.04 1.64 1.56 1nzpA2 LEU 317 HG -0.04 0.03 -0.00 -0.04 1.64 1.58 1nzpA2 LEU 317 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.69 1nzpA2 LEU 317 HD23 0.06 -0.03 0.02 -0.04 0.89 0.89 1nzpA2 GLU 318 H 0.01 0.32 -0.61 -0.55 8.60 7.78 1nzpA2 GLU 318 HA 0.00 0.08 0.34 -0.75 4.29 3.96 1nzpA2 GLU 318 HB2 0.03 0.12 -0.49 -0.04 2.09 1.71 1nzpA2 GLU 318 HB3 0.01 -0.05 -0.06 -0.04 1.99 1.85 1nzpA2 GLU 318 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 1nzpA2 GLU 318 HG3 0.01 0.04 -0.09 -0.04 2.34 2.26 1nzpA2 SER 319 H 0.03 0.36 -1.04 -0.55 8.46 7.27 1nzpA2 SER 319 HA 0.03 -0.16 0.34 -0.75 4.49 3.94 1nzpA2 SER 319 HB2 0.01 -0.03 -0.12 -0.04 3.95 3.77 1nzpA2 SER 319 HB3 -0.01 0.24 -0.07 -0.04 3.93 4.05 1nzpA2 GLY 320 H 0.02 -0.24 0.17 -0.55 8.43 7.83 1nzpA2 GLY 320 HA2 -0.08 0.21 0.65 -0.51 4.01 4.27 1nzpA2 GLY 320 HA3 -0.08 0.09 0.25 -0.51 4.01 3.75 1nzpA2 HIS 321 H 0.06 -0.05 0.23 -0.55 8.41 8.11 1nzpA2 HIS 321 HA 0.01 0.23 0.75 -0.75 4.63 4.87 1nzpA2 HIS 321 HB2 0.00 -0.02 -0.04 -0.04 3.26 3.17 1nzpA2 HIS 321 HB3 0.01 0.03 0.16 -0.04 3.20 3.35 1nzpA2 HIS 321 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.88 1nzpA2 HIS 321 HE1 0.01 -0.02 0.06 -0.04 7.75 7.75 1nzpA2 LEU 322 H 0.08 -0.15 0.15 -0.55 8.37 7.90 1nzpA2 LEU 322 HA 0.07 0.24 0.66 -0.75 4.35 4.56 1nzpA2 LEU 322 HB2 0.07 -0.10 0.18 -0.04 1.64 1.76 1nzpA2 LEU 322 HB3 0.09 0.10 0.27 -0.04 1.64 2.06 1nzpA2 LEU 322 HG 0.14 0.03 0.09 -0.04 1.64 1.86 1nzpA2 LEU 322 HD13 0.07 0.04 0.05 -0.04 0.93 1.05 1nzpA2 LEU 322 HD23 0.07 -0.06 0.05 -0.04 0.89 0.91 1nzpA2 ARG 323 H 0.09 0.13 -0.85 -0.55 8.46 7.27 1nzpA2 ARG 323 HA 0.05 0.18 0.86 -0.75 4.34 4.68 1nzpA2 ARG 323 HB2 0.06 -0.07 -0.09 -0.04 1.90 1.75 1nzpA2 ARG 323 HB3 0.06 0.03 0.06 -0.04 1.80 1.91 1nzpA2 ARG 323 HG2 0.04 0.00 -0.08 -0.04 1.67 1.59 1nzpA2 ARG 323 HG3 0.04 0.02 -0.12 -0.04 1.67 1.56 1nzpA2 ARG 323 HD2 0.05 0.12 -0.05 -0.04 3.22 3.29 1nzpA2 ARG 323 HD3 0.03 -0.04 -0.11 -0.04 3.22 3.07 1nzpA2 LYS 324 H 0.04 0.24 0.00 -0.55 8.42 8.15 1nzpA2 LYS 324 HA 0.02 0.15 0.82 -0.75 4.32 4.56 1nzpA2 LYS 324 HB2 0.02 0.03 -0.05 -0.04 1.87 1.83 1nzpA2 LYS 324 HB3 0.01 -0.02 0.09 -0.04 1.79 1.84 1nzpA2 LYS 324 HG2 -0.02 0.08 -0.34 -0.04 1.46 1.14 1nzpA2 LYS 324 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 1nzpA2 LYS 324 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1nzpA2 LYS 324 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1nzpA2 LYS 324 HE2 -0.02 -0.03 -0.08 -0.04 2.99 2.82 1nzpA2 LYS 324 HE3 -0.07 -0.03 -0.12 -0.04 2.99 2.74 1nzpA2 LEU 325 H 0.02 0.19 0.10 -0.55 8.37 8.14 1nzpA2 LEU 325 HA 0.00 0.03 0.50 -0.75 4.35 4.13 1nzpA2 LEU 325 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 1nzpA2 LEU 325 HB3 0.03 0.08 -0.09 -0.04 1.64 1.61 1nzpA2 LEU 325 HG 0.03 0.01 -0.01 -0.04 1.64 1.63 1nzpA2 LEU 325 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1nzpA2 LEU 325 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 1nzpA2 ASP 326 H -0.03 0.09 0.17 -0.55 8.40 8.08 1nzpA2 ASP 326 HA -0.28 0.09 0.53 -0.75 4.63 4.21 1nzpA2 ASP 326 HB2 -0.09 0.04 0.07 -0.04 2.71 2.70 1nzpA2 ASP 326 HB3 -0.05 -0.01 0.13 -0.04 2.70 2.74 1nzpA2 HIS 327 H -0.62 0.12 0.07 -0.55 8.41 7.43 1nzpA2 HIS 327 HA 0.00 0.25 0.72 -0.75 4.63 4.85 1nzpA2 HIS 327 HB2 0.00 0.00 0.05 -0.04 3.26 3.28 1nzpA2 HIS 327 HB3 0.00 0.07 -0.09 -0.04 3.20 3.13 1nzpA2 HIS 327 HD2 -0.00 -0.01 0.05 -0.04 6.97 6.96 1nzpA2 HIS 327 HE1 -0.01 0.01 0.00 -0.04 7.75 7.72