============================================================================= 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 -7.457 7.844 -37.824 -99.200 -91.000 HIS 14 0.900 2.330 4.564 -32.914 -99.200 -91.000 TYR 26 0.840 7.861 -12.438 -22.826 -99.200 -91.000 TRP 33 1.040 3.863 -13.118 -13.384 -99.200 -91.000 TRP6 33 1.020 5.598 -12.709 -11.838 -99.200 -91.000 TYR 38 0.840 2.980 -5.073 -21.862 -99.200 -91.000 PHE 48 1.000 -11.397 -1.555 -32.993 -99.200 -91.000 HIS 49 0.900 -9.153 -4.986 -41.327 -99.200 -91.000 TYR 55 0.840 -13.055 6.140 -21.915 -99.200 -91.000 HIS 80 0.900 7.153 12.850 -34.874 -99.200 -91.000 HIS 86 0.900 5.652 35.203 -30.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nzpA4 ALA 242 HA -0.01 -0.09 0.10 -0.75 4.34 3.59 1nzpA4 ALA 242 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 1nzpA4 GLN 243 H 0.01 0.13 0.07 -0.55 8.47 8.13 1nzpA4 GLN 243 HA 0.00 0.19 0.80 -0.75 4.36 4.59 1nzpA4 GLN 243 HB2 0.00 -0.02 -0.19 -0.04 2.15 1.90 1nzpA4 GLN 243 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1nzpA4 GLN 243 HG2 0.00 0.03 0.09 -0.04 2.40 2.48 1nzpA4 GLN 243 HG3 0.00 -0.06 0.01 -0.04 2.39 2.31 1nzpA4 GLN 243 HE21 0.00 -0.08 -0.07 -0.04 6.97 6.78 1nzpA4 GLN 243 HE22 0.00 -0.07 -0.04 -0.04 7.69 7.54 1nzpA4 PRO 244 HA 0.03 0.06 0.39 -0.51 4.44 4.41 1nzpA4 PRO 244 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1nzpA4 PRO 244 HB3 0.02 -0.00 0.13 -0.04 2.02 2.12 1nzpA4 PRO 244 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 1nzpA4 PRO 244 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 1nzpA4 PRO 244 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 1nzpA4 PRO 244 HD3 0.01 0.21 0.16 -0.04 3.65 3.99 1nzpA4 SER 245 H 0.02 -0.06 0.18 -0.55 8.46 8.05 1nzpA4 SER 245 HA 0.00 0.10 0.45 -0.75 4.49 4.29 1nzpA4 SER 245 HB2 -0.00 -0.01 -0.15 -0.04 3.95 3.76 1nzpA4 SER 245 HB3 0.00 0.11 0.07 -0.04 3.93 4.07 1nzpA4 SER 246 H 0.02 -0.04 0.15 -0.55 8.46 8.04 1nzpA4 SER 246 HA 0.01 0.03 0.40 -0.75 4.49 4.18 1nzpA4 SER 246 HB2 0.01 -0.05 -0.35 -0.04 3.95 3.51 1nzpA4 SER 246 HB3 0.00 0.01 0.28 -0.04 3.93 4.17 1nzpA4 GLN 247 H 0.00 0.21 0.42 -0.55 8.47 8.56 1nzpA4 GLN 247 HA 0.00 -0.02 0.36 -0.75 4.36 3.94 1nzpA4 GLN 247 HB2 -0.00 0.10 -0.50 -0.04 2.15 1.70 1nzpA4 GLN 247 HB3 -0.00 -0.14 0.24 -0.04 2.02 2.08 1nzpA4 GLN 247 HG2 -0.00 0.02 0.07 -0.04 2.40 2.45 1nzpA4 GLN 247 HG3 -0.01 -0.00 -0.09 -0.04 2.39 2.25 1nzpA4 GLN 247 HE21 -0.01 0.01 0.02 -0.04 6.97 6.96 1nzpA4 GLN 247 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1nzpA4 LYS 248 H 0.00 0.05 0.16 -0.55 8.42 8.08 1nzpA4 LYS 248 HA 0.00 0.14 0.66 -0.75 4.32 4.37 1nzpA4 LYS 248 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1nzpA4 LYS 248 HB3 0.01 0.03 -0.04 -0.04 1.79 1.76 1nzpA4 LYS 248 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1nzpA4 LYS 248 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 1nzpA4 LYS 248 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1nzpA4 LYS 248 HD3 0.01 -0.08 0.08 -0.04 1.68 1.65 1nzpA4 LYS 248 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1nzpA4 LYS 248 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1nzpA4 ALA 249 H 0.01 0.10 0.10 -0.55 8.40 8.07 1nzpA4 ALA 249 HA 0.05 0.21 0.71 -0.75 4.34 4.55 1nzpA4 ALA 249 HB3 0.02 -0.00 0.15 -0.04 1.41 1.53 1nzpA4 THR 250 H 0.04 0.45 0.14 -0.55 8.28 8.36 1nzpA4 THR 250 HA 0.03 0.10 0.80 -0.75 4.39 4.57 1nzpA4 THR 250 HB 0.02 0.00 -0.09 -0.04 4.32 4.21 1nzpA4 THR 250 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 1nzpA4 ASN 251 H 0.01 0.10 0.13 -0.55 8.53 8.23 1nzpA4 ASN 251 HA -0.01 0.13 0.60 -0.75 4.76 4.73 1nzpA4 ASN 251 HB2 -0.03 -0.05 0.00 -0.04 2.88 2.77 1nzpA4 ASN 251 HB3 -0.02 0.03 0.06 -0.04 2.79 2.82 1nzpA4 ASN 251 HD21 -0.03 -0.06 -0.36 -0.04 7.03 6.54 1nzpA4 ASN 251 HD22 -0.02 0.02 -0.20 -0.04 7.74 7.50 1nzpA4 HIS 252 H 0.04 -0.04 0.11 -0.55 8.41 7.98 1nzpA4 HIS 252 HA -0.02 0.25 0.90 -0.75 4.63 5.00 1nzpA4 HIS 252 HB2 -0.03 0.12 -0.06 -0.04 3.26 3.26 1nzpA4 HIS 252 HB3 -0.04 -0.13 0.15 -0.04 3.20 3.14 1nzpA4 HIS 252 HD2 -0.01 0.02 0.03 -0.04 6.97 6.96 1nzpA4 HIS 252 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 1nzpA4 ASN 253 H 0.02 -0.03 0.15 -0.55 8.53 8.12 1nzpA4 ASN 253 HA -0.16 0.29 0.85 -0.75 4.76 4.99 1nzpA4 ASN 253 HB2 -0.05 0.05 0.04 -0.04 2.88 2.88 1nzpA4 ASN 253 HB3 -0.01 -0.19 0.11 -0.04 2.79 2.66 1nzpA4 ASN 253 HD21 -0.14 0.05 0.05 -0.04 7.03 6.94 1nzpA4 ASN 253 HD22 -0.11 -0.06 0.12 -0.04 7.74 7.66 1nzpA4 LEU 254 H 0.01 0.13 0.21 -0.55 8.37 8.17 1nzpA4 LEU 254 HA -0.02 -0.01 0.36 -0.75 4.35 3.94 1nzpA4 LEU 254 HB2 -0.04 0.17 -0.03 -0.04 1.64 1.70 1nzpA4 LEU 254 HB3 -0.06 0.08 0.16 -0.04 1.64 1.78 1nzpA4 LEU 254 HG -0.04 -0.30 0.05 -0.04 1.64 1.30 1nzpA4 LEU 254 HD13 -0.08 0.05 -0.06 -0.04 0.93 0.81 1nzpA4 LEU 254 HD23 -0.16 0.05 -0.11 -0.04 0.89 0.64 1nzpA4 HIS 255 H 0.08 0.04 -0.45 -0.55 8.41 7.53 1nzpA4 HIS 255 HA -0.03 0.20 0.62 -0.75 4.63 4.66 1nzpA4 HIS 255 HB2 -0.04 0.13 0.03 -0.04 3.26 3.34 1nzpA4 HIS 255 HB3 -0.03 -0.02 0.00 -0.04 3.20 3.11 1nzpA4 HIS 255 HD2 -0.02 0.09 -0.19 -0.04 6.97 6.79 1nzpA4 HIS 255 HE1 -0.04 0.02 0.02 -0.04 7.75 7.70 1nzpA4 ILE 256 H 0.03 0.04 -0.09 -0.55 8.25 7.68 1nzpA4 ILE 256 HA -0.11 0.13 0.35 -0.75 4.18 3.80 1nzpA4 ILE 256 HB 0.01 -0.00 -0.02 -0.04 1.89 1.84 1nzpA4 ILE 256 HG12 0.05 0.22 -0.00 -0.04 1.49 1.72 1nzpA4 ILE 256 HG13 0.07 -0.04 -0.03 -0.04 1.21 1.17 1nzpA4 ILE 256 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.85 1nzpA4 ILE 256 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.89 1nzpA4 THR 257 H -0.04 0.07 -0.37 -0.55 8.28 7.40 1nzpA4 THR 257 HA -0.03 0.06 0.29 -0.75 4.39 3.96 1nzpA4 THR 257 HB -0.02 0.06 -0.02 -0.04 4.32 4.30 1nzpA4 THR 257 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 1nzpA4 GLU 258 H -0.13 0.20 -0.52 -0.55 8.60 7.60 1nzpA4 GLU 258 HA -0.08 0.08 0.46 -0.75 4.29 4.00 1nzpA4 GLU 258 HB2 -0.28 0.11 0.17 -0.04 2.09 2.05 1nzpA4 GLU 258 HB3 -0.09 -0.02 0.06 -0.04 1.99 1.91 1nzpA4 GLU 258 HG2 -0.06 -0.05 0.07 -0.04 2.34 2.26 1nzpA4 GLU 258 HG3 -0.07 0.02 0.22 -0.04 2.34 2.47 1nzpA4 LYS 259 H -0.33 0.54 0.02 -0.55 8.42 8.11 1nzpA4 LYS 259 HA -0.14 0.02 0.38 -0.75 4.32 3.82 1nzpA4 LYS 259 HB2 -0.22 0.08 0.14 -0.04 1.87 1.83 1nzpA4 LYS 259 HB3 -0.13 -0.03 0.03 -0.04 1.79 1.62 1nzpA4 LYS 259 HG2 -0.40 -0.01 0.06 -0.04 1.46 1.06 1nzpA4 LYS 259 HG3 -0.19 0.04 0.00 -0.04 1.46 1.27 1nzpA4 LYS 259 HD2 -0.06 -0.06 0.05 -0.04 1.69 1.58 1nzpA4 LYS 259 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1nzpA4 LYS 259 HE2 0.04 0.06 0.01 -0.04 2.99 3.06 1nzpA4 LYS 259 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 1nzpA4 LEU 260 H -0.12 0.37 -0.70 -0.55 8.37 7.38 1nzpA4 LEU 260 HA -0.20 0.04 0.55 -0.75 4.35 3.98 1nzpA4 LEU 260 HB2 -0.08 0.15 0.08 -0.04 1.64 1.75 1nzpA4 LEU 260 HB3 -0.07 -0.02 -0.04 -0.04 1.64 1.48 1nzpA4 LEU 260 HG -0.18 -0.04 -0.00 -0.04 1.64 1.37 1nzpA4 LEU 260 HD13 -0.06 0.07 -0.14 -0.04 0.93 0.77 1nzpA4 LEU 260 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1nzpA4 GLU 261 H -0.07 0.47 -0.18 -0.55 8.60 8.27 1nzpA4 GLU 261 HA -0.01 0.06 0.58 -0.75 4.29 4.16 1nzpA4 GLU 261 HB2 -0.04 0.17 0.29 -0.04 2.09 2.47 1nzpA4 GLU 261 HB3 -0.01 -0.04 -0.00 -0.04 1.99 1.89 1nzpA4 GLU 261 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 1nzpA4 GLU 261 HG3 -0.02 0.07 0.02 -0.04 2.34 2.38 1nzpA4 VAL 262 H -0.05 0.48 -0.06 -0.55 8.24 8.05 1nzpA4 VAL 262 HA 0.00 0.08 0.47 -0.75 4.13 3.93 1nzpA4 VAL 262 HB -0.02 0.01 -0.06 -0.04 2.12 2.01 1nzpA4 VAL 262 HG13 -0.01 0.00 -0.00 -0.04 0.97 0.92 1nzpA4 VAL 262 HG23 -0.07 0.09 0.04 -0.04 0.95 0.98 1nzpA4 LEU 263 H -0.07 0.29 -0.41 -0.55 8.37 7.64 1nzpA4 LEU 263 HA 0.03 0.06 0.40 -0.75 4.35 4.09 1nzpA4 LEU 263 HB2 -0.28 0.15 0.22 -0.04 1.64 1.69 1nzpA4 LEU 263 HB3 -0.56 -0.03 -0.03 -0.04 1.64 0.97 1nzpA4 LEU 263 HG -0.07 -0.06 0.03 -0.04 1.64 1.50 1nzpA4 LEU 263 HD13 -0.08 0.04 0.01 -0.04 0.93 0.87 1nzpA4 LEU 263 HD23 -0.56 -0.01 -0.02 -0.04 0.89 0.26 1nzpA4 ALA 264 H 0.05 0.39 -0.31 -0.55 8.40 7.98 1nzpA4 ALA 264 HA 0.30 -0.01 0.36 -0.75 4.34 4.23 1nzpA4 ALA 264 HB3 0.12 0.05 0.06 -0.04 1.41 1.60 1nzpA4 LYS 265 H 0.09 0.33 -0.46 -0.55 8.42 7.82 1nzpA4 LYS 265 HA 0.07 0.01 0.36 -0.75 4.32 4.01 1nzpA4 LYS 265 HB2 0.04 0.11 0.15 -0.04 1.87 2.13 1nzpA4 LYS 265 HB3 0.03 0.15 0.03 -0.04 1.79 1.96 1nzpA4 LYS 265 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1nzpA4 LYS 265 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 1nzpA4 LYS 265 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1nzpA4 LYS 265 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1nzpA4 LYS 265 HE2 0.00 0.01 -0.04 -0.04 2.99 2.91 1nzpA4 LYS 265 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1nzpA4 ALA 266 H 0.11 0.38 -0.57 -0.55 8.40 7.77 1nzpA4 ALA 266 HA 0.04 0.06 0.41 -0.75 4.34 4.10 1nzpA4 ALA 266 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 1nzpA4 TYR 267 H 0.26 0.44 -0.17 -0.55 8.29 8.27 1nzpA4 TYR 267 HA 0.01 0.02 0.33 -0.75 4.56 4.16 1nzpA4 TYR 267 HB2 -0.02 -0.04 0.07 -0.04 3.06 3.03 1nzpA4 TYR 267 HB3 0.05 0.15 0.12 -0.04 2.98 3.27 1nzpA4 TYR 267 HD2 -0.01 0.06 -0.09 -0.04 7.15 7.06 1nzpA4 TYR 267 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 1nzpA4 SER 268 H -0.10 0.35 -0.52 -0.55 8.46 7.65 1nzpA4 SER 268 HA -0.73 0.01 0.48 -0.75 4.49 3.49 1nzpA4 SER 268 HB2 -0.23 -0.06 0.08 -0.04 3.95 3.70 1nzpA4 SER 268 HB3 -0.09 0.14 0.15 -0.04 3.93 4.08 1nzpA4 VAL 269 H -0.09 0.32 -0.41 -0.55 8.24 7.51 1nzpA4 VAL 269 HA -0.07 0.16 0.85 -0.75 4.13 4.32 1nzpA4 VAL 269 HB -0.02 0.04 0.06 -0.04 2.12 2.17 1nzpA4 VAL 269 HG13 -0.02 -0.02 0.10 -0.04 0.97 0.99 1nzpA4 VAL 269 HG23 -0.03 0.10 -0.04 -0.04 0.95 0.94 1nzpA4 GLN 270 H -0.07 0.13 -0.11 -0.55 8.47 7.87 1nzpA4 GLN 270 HA -0.02 0.19 0.91 -0.75 4.36 4.68 1nzpA4 GLN 270 HB2 0.03 0.09 -0.05 -0.04 2.15 2.18 1nzpA4 GLN 270 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.94 1nzpA4 GLN 270 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 1nzpA4 GLN 270 HG3 0.00 0.10 -0.11 -0.04 2.39 2.35 1nzpA4 GLN 270 HE21 0.05 -0.02 -0.06 -0.04 6.97 6.90 1nzpA4 GLN 270 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.62 1nzpA4 GLY 271 H -0.14 0.20 -0.08 -0.55 8.43 7.86 1nzpA4 GLY 271 HA2 -0.15 0.00 0.41 -0.51 4.01 3.77 1nzpA4 GLY 271 HA3 -0.07 0.05 0.38 -0.51 4.01 3.86 1nzpA4 ASP 272 H 0.25 0.24 0.01 -0.55 8.40 8.36 1nzpA4 ASP 272 HA -0.04 0.14 0.64 -0.75 4.63 4.62 1nzpA4 ASP 272 HB2 0.08 0.24 -0.37 -0.04 2.71 2.61 1nzpA4 ASP 272 HB3 0.12 -0.10 0.14 -0.04 2.70 2.83 1nzpA4 LYS 273 H -0.18 0.28 0.08 -0.55 8.42 8.04 1nzpA4 LYS 273 HA -0.13 0.11 0.39 -0.75 4.32 3.93 1nzpA4 LYS 273 HB2 -0.26 0.06 -0.01 -0.04 1.87 1.61 1nzpA4 LYS 273 HB3 -0.15 0.08 0.11 -0.04 1.79 1.79 1nzpA4 LYS 273 HG2 -0.44 0.09 0.09 -0.04 1.46 1.16 1nzpA4 LYS 273 HG3 -0.91 -0.25 0.15 -0.04 1.46 0.41 1nzpA4 LYS 273 HD2 -0.95 -0.01 -0.01 -0.04 1.69 0.68 1nzpA4 LYS 273 HD3 -0.35 0.05 0.01 -0.04 1.68 1.35 1nzpA4 LYS 273 HE2 -0.41 0.04 0.02 -0.04 2.99 2.60 1nzpA4 LYS 273 HE3 -1.24 -0.01 0.03 -0.04 2.99 1.73 1nzpA4 TRP 274 H -0.39 0.13 -0.14 -0.55 7.97 7.02 1nzpA4 TRP 274 HA -0.08 0.10 0.41 -0.75 4.62 4.29 1nzpA4 TRP 274 HB2 -0.06 -0.00 0.05 -0.04 3.23 3.18 1nzpA4 TRP 274 HB3 -0.07 0.05 0.01 -0.04 3.23 3.18 1nzpA4 TRP 274 HD1 -0.04 0.01 0.00 -0.04 7.22 7.16 1nzpA4 TRP 274 HE1 -0.02 0.04 0.00 -0.04 10.20 10.18 1nzpA4 TRP 274 HE3 -0.02 -0.00 0.02 -0.04 7.59 7.55 1nzpA4 TRP 274 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.43 1nzpA4 TRP 274 HZ3 -0.01 0.05 0.02 -0.04 7.13 7.15 1nzpA4 TRP 274 HH2 -0.01 0.03 0.02 -0.04 7.19 7.19 1nzpA4 ARG 275 H 0.05 0.10 -0.31 -0.55 8.46 7.76 1nzpA4 ARG 275 HA -0.30 0.04 0.40 -0.75 4.34 3.73 1nzpA4 ARG 275 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.91 1nzpA4 ARG 275 HB3 -0.06 0.08 0.04 -0.04 1.80 1.82 1nzpA4 ARG 275 HG2 -0.89 -0.04 0.05 -0.04 1.67 0.75 1nzpA4 ARG 275 HG3 -0.16 0.01 0.01 -0.04 1.67 1.49 1nzpA4 ARG 275 HD2 0.07 0.02 -0.08 -0.04 3.22 3.19 1nzpA4 ARG 275 HD3 0.07 0.00 -0.09 -0.04 3.22 3.17 1nzpA4 ALA 276 H -0.34 0.46 -0.17 -0.55 8.40 7.80 1nzpA4 ALA 276 HA -0.25 0.02 0.53 -0.75 4.34 3.89 1nzpA4 ALA 276 HB3 -1.28 0.03 0.07 -0.04 1.41 0.19 1nzpA4 LEU 277 H -0.14 0.37 -0.27 -0.55 8.37 7.78 1nzpA4 LEU 277 HA -0.05 0.08 0.48 -0.75 4.35 4.09 1nzpA4 LEU 277 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1nzpA4 LEU 277 HB3 0.02 0.09 0.23 -0.04 1.64 1.94 1nzpA4 LEU 277 HG 0.01 0.04 -0.28 -0.04 1.64 1.38 1nzpA4 LEU 277 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1nzpA4 LEU 277 HD23 0.11 -0.01 0.05 -0.04 0.89 1.00 1nzpA4 GLY 278 H -0.04 0.41 -0.01 -0.55 8.43 8.24 1nzpA4 GLY 278 HA2 0.03 0.11 0.54 -0.51 4.01 4.19 1nzpA4 GLY 278 HA3 0.03 0.05 0.31 -0.51 4.01 3.88 1nzpA4 TYR 279 H 0.04 0.33 -0.23 -0.55 8.29 7.88 1nzpA4 TYR 279 HA -0.00 0.06 0.54 -0.75 4.56 4.41 1nzpA4 TYR 279 HB2 -0.04 0.11 0.25 -0.04 3.06 3.34 1nzpA4 TYR 279 HB3 -0.00 0.01 0.01 -0.04 2.98 2.95 1nzpA4 TYR 279 HD2 0.02 -0.05 -0.27 -0.04 7.15 6.80 1nzpA4 TYR 279 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 1nzpA4 ALA 280 H 0.06 0.52 -0.00 -0.55 8.40 8.43 1nzpA4 ALA 280 HA 0.04 0.03 0.42 -0.75 4.34 4.08 1nzpA4 ALA 280 HB3 -0.01 0.13 0.13 -0.04 1.41 1.63 1nzpA4 LYS 281 H 0.04 0.17 -0.69 -0.55 8.42 7.39 1nzpA4 LYS 281 HA 0.02 0.05 0.48 -0.75 4.32 4.12 1nzpA4 LYS 281 HB2 0.02 0.44 0.25 -0.04 1.87 2.54 1nzpA4 LYS 281 HB3 0.03 0.03 0.11 -0.04 1.79 1.92 1nzpA4 LYS 281 HG2 0.01 -0.04 0.08 -0.04 1.46 1.47 1nzpA4 LYS 281 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1nzpA4 LYS 281 HD2 0.01 0.06 -0.23 -0.04 1.69 1.50 1nzpA4 LYS 281 HD3 0.01 -0.03 0.00 -0.04 1.68 1.61 1nzpA4 LYS 281 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1nzpA4 LYS 281 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.92 1nzpA4 ALA 282 H 0.06 0.39 -0.15 -0.55 8.40 8.16 1nzpA4 ALA 282 HA 0.02 0.18 0.51 -0.75 4.34 4.30 1nzpA4 ALA 282 HB3 0.03 0.01 0.15 -0.04 1.41 1.57 1nzpA4 ILE 283 H 0.02 0.53 -0.12 -0.55 8.25 8.13 1nzpA4 ILE 283 HA 0.01 -0.02 0.36 -0.75 4.18 3.78 1nzpA4 ILE 283 HB 0.02 0.10 0.04 -0.04 1.89 2.01 1nzpA4 ILE 283 HG12 -0.02 -0.10 -0.15 -0.04 1.49 1.18 1nzpA4 ILE 283 HG13 -0.00 0.13 0.11 -0.04 1.21 1.40 1nzpA4 ILE 283 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1nzpA4 ILE 283 HD13 0.02 -0.05 -0.16 -0.04 0.88 0.66 1nzpA4 ASN 284 H 0.02 0.38 -0.42 -0.55 8.53 7.97 1nzpA4 ASN 284 HA 0.02 0.01 0.38 -0.75 4.76 4.41 1nzpA4 ASN 284 HB2 0.01 0.19 0.23 -0.04 2.88 3.28 1nzpA4 ASN 284 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.71 1nzpA4 ASN 284 HD21 0.01 -0.09 0.01 -0.04 7.03 6.92 1nzpA4 ASN 284 HD22 0.01 0.45 0.10 -0.04 7.74 8.27 1nzpA4 ALA 285 H 0.01 0.37 -0.38 -0.55 8.40 7.86 1nzpA4 ALA 285 HA -0.00 0.02 0.49 -0.75 4.34 4.10 1nzpA4 ALA 285 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 1nzpA4 LEU 286 H 0.03 0.52 -0.00 -0.55 8.37 8.37 1nzpA4 LEU 286 HA 0.14 0.01 0.43 -0.75 4.35 4.18 1nzpA4 LEU 286 HB2 0.05 0.08 0.02 -0.04 1.64 1.75 1nzpA4 LEU 286 HB3 0.11 -0.09 0.09 -0.04 1.64 1.71 1nzpA4 LEU 286 HG 0.03 0.34 0.09 -0.04 1.64 2.07 1nzpA4 LEU 286 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.71 1nzpA4 LEU 286 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 1nzpA4 LYS 287 H 0.04 0.33 -0.64 -0.55 8.42 7.60 1nzpA4 LYS 287 HA 0.04 -0.00 0.34 -0.75 4.32 3.94 1nzpA4 LYS 287 HB2 0.03 0.13 0.16 -0.04 1.87 2.16 1nzpA4 LYS 287 HB3 0.04 -0.02 -0.06 -0.04 1.79 1.71 1nzpA4 LYS 287 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.38 1nzpA4 LYS 287 HG3 0.02 -0.04 0.03 -0.04 1.46 1.44 1nzpA4 LYS 287 HD2 0.02 -0.00 -0.13 -0.04 1.69 1.54 1nzpA4 LYS 287 HD3 0.02 -0.02 -0.23 -0.04 1.68 1.41 1nzpA4 LYS 287 HE2 0.01 -0.05 -0.08 -0.04 2.99 2.84 1nzpA4 LYS 287 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1nzpA4 SER 288 H 0.06 0.35 -0.33 -0.55 8.46 8.00 1nzpA4 SER 288 HA 0.09 0.08 0.52 -0.75 4.49 4.42 1nzpA4 SER 288 HB2 0.04 0.08 0.13 -0.04 3.95 4.16 1nzpA4 SER 288 HB3 0.05 -0.02 -0.02 -0.04 3.93 3.89 1nzpA4 PHE 289 H 0.20 0.19 -0.48 -0.55 8.34 7.70 1nzpA4 PHE 289 HA 0.04 -0.04 0.55 -0.75 4.62 4.42 1nzpA4 PHE 289 HB2 0.01 -0.01 0.15 -0.04 3.15 3.27 1nzpA4 PHE 289 HB3 0.01 0.02 0.19 -0.04 3.06 3.24 1nzpA4 PHE 289 HD2 0.02 -0.08 0.07 -0.04 7.28 7.26 1nzpA4 PHE 289 HE2 0.02 -0.12 -0.02 -0.04 7.38 7.22 1nzpA4 PHE 289 HZ 0.01 -0.07 -0.10 -0.04 7.32 7.12 1nzpA4 HIS 290 H 0.29 0.18 0.25 -0.55 8.41 8.58 1nzpA4 HIS 290 HA -0.02 0.19 0.70 -0.75 4.63 4.74 1nzpA4 HIS 290 HB2 0.04 0.10 0.04 -0.04 3.26 3.41 1nzpA4 HIS 290 HB3 0.02 -0.02 0.01 -0.04 3.20 3.16 1nzpA4 HIS 290 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.93 1nzpA4 HIS 290 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 1nzpA4 LYS 291 H -0.20 0.02 -0.07 -0.55 8.42 7.61 1nzpA4 LYS 291 HA -0.12 0.28 0.91 -0.75 4.32 4.64 1nzpA4 LYS 291 HB2 -0.15 -0.03 0.02 -0.04 1.87 1.67 1nzpA4 LYS 291 HB3 -0.06 0.08 0.03 -0.04 1.79 1.79 1nzpA4 LYS 291 HG2 0.09 -0.17 -0.07 -0.04 1.46 1.27 1nzpA4 LYS 291 HG3 0.15 -0.02 0.02 -0.04 1.46 1.58 1nzpA4 LYS 291 HD2 0.02 0.08 -0.00 -0.04 1.69 1.74 1nzpA4 LYS 291 HD3 0.05 0.06 -0.09 -0.04 1.68 1.66 1nzpA4 LYS 291 HE2 0.07 -0.07 0.03 -0.04 2.99 2.98 1nzpA4 LYS 291 HE3 0.03 0.03 0.07 -0.04 2.99 3.08 1nzpA4 PRO 292 HA -0.19 -0.13 0.40 -0.51 4.44 4.02 1nzpA4 PRO 292 HB2 -0.05 0.14 0.10 -0.04 2.28 2.42 1nzpA4 PRO 292 HB3 0.13 -0.25 0.19 -0.04 2.02 2.05 1nzpA4 PRO 292 HG2 0.04 0.15 0.09 -0.04 2.03 2.26 1nzpA4 PRO 292 HG3 -0.02 -0.16 0.18 -0.04 2.03 1.98 1nzpA4 PRO 292 HD2 -0.09 0.14 0.22 -0.04 3.68 3.91 1nzpA4 PRO 292 HD3 -0.10 0.35 0.27 -0.04 3.65 4.14 1nzpA4 VAL 293 H -0.11 -0.05 0.21 -0.55 8.24 7.74 1nzpA4 VAL 293 HA 0.10 0.15 0.45 -0.75 4.13 4.07 1nzpA4 VAL 293 HB 0.24 0.06 0.12 -0.04 2.12 2.49 1nzpA4 VAL 293 HG13 0.10 -0.03 -0.15 -0.04 0.97 0.86 1nzpA4 VAL 293 HG23 0.23 -0.02 0.05 -0.04 0.95 1.18 1nzpA4 THR 294 H 0.11 -0.10 0.22 -0.55 8.28 7.96 1nzpA4 THR 294 HA 0.06 0.22 0.79 -0.75 4.39 4.70 1nzpA4 THR 294 HB 0.04 -0.03 -0.05 -0.04 4.32 4.24 1nzpA4 THR 294 HG23 -0.03 0.05 0.00 -0.04 1.22 1.20 1nzpA4 SER 295 H 0.10 -0.05 0.25 -0.55 8.46 8.21 1nzpA4 SER 295 HA 0.14 0.28 0.66 -0.75 4.49 4.82 1nzpA4 SER 295 HB2 0.09 0.10 -0.18 -0.04 3.95 3.92 1nzpA4 SER 295 HB3 0.13 -0.26 0.06 -0.04 3.93 3.81 1nzpA4 TYR 296 H 0.52 0.25 0.16 -0.55 8.29 8.67 1nzpA4 TYR 296 HA 0.03 0.20 0.49 -0.75 4.56 4.53 1nzpA4 TYR 296 HB2 0.02 -0.04 -0.23 -0.04 3.06 2.76 1nzpA4 TYR 296 HB3 0.02 0.06 -0.01 -0.04 2.98 3.01 1nzpA4 TYR 296 HD2 0.01 -0.07 0.06 -0.04 7.15 7.11 1nzpA4 TYR 296 HE2 0.01 0.04 0.00 -0.04 6.85 6.86 1nzpA4 GLN 297 H -0.29 0.08 -0.05 -0.55 8.47 7.67 1nzpA4 GLN 297 HA -0.48 0.16 0.46 -0.75 4.36 3.74 1nzpA4 GLN 297 HB2 -0.41 -0.05 0.11 -0.04 2.15 1.76 1nzpA4 GLN 297 HB3 -0.16 0.09 -0.06 -0.04 2.02 1.85 1nzpA4 GLN 297 HG2 -0.31 0.02 0.05 -0.04 2.40 2.12 1nzpA4 GLN 297 HG3 -0.36 -0.00 0.01 -0.04 2.39 2.00 1nzpA4 GLN 297 HE21 -0.11 -0.02 -0.02 -0.04 6.97 6.78 1nzpA4 GLN 297 HE22 -0.06 0.09 -0.02 -0.04 7.69 7.65 1nzpA4 GLU 298 H -0.03 -0.02 -0.28 -0.55 8.60 7.72 1nzpA4 GLU 298 HA -0.02 0.18 0.41 -0.75 4.29 4.11 1nzpA4 GLU 298 HB2 0.12 -0.04 0.05 -0.04 2.09 2.17 1nzpA4 GLU 298 HB3 0.09 0.13 0.09 -0.04 1.99 2.26 1nzpA4 GLU 298 HG2 0.03 -0.19 0.05 -0.04 2.34 2.18 1nzpA4 GLU 298 HG3 0.07 -0.13 0.08 -0.04 2.34 2.32 1nzpA4 ALA 299 H 0.01 0.13 -0.44 -0.55 8.40 7.55 1nzpA4 ALA 299 HA -0.12 0.15 0.59 -0.75 4.34 4.20 1nzpA4 ALA 299 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 1nzpA4 CYS 300 H -0.09 0.15 -0.36 -0.55 8.50 7.65 1nzpA4 CYS 300 HA -0.06 0.11 0.37 -0.75 4.58 4.25 1nzpA4 CYS 300 HB2 -0.13 0.02 0.10 -0.04 2.97 2.92 1nzpA4 CYS 300 HB3 -0.16 0.08 0.11 -0.04 2.97 2.96 1nzpA4 SER 301 H -0.11 0.18 -0.48 -0.55 8.46 7.51 1nzpA4 SER 301 HA -0.08 0.02 0.30 -0.75 4.49 3.98 1nzpA4 SER 301 HB2 -0.09 0.05 0.09 -0.04 3.95 3.96 1nzpA4 SER 301 HB3 -0.12 -0.00 -0.09 -0.04 3.93 3.68 1nzpA4 ILE 302 H -0.15 0.17 -0.78 -0.55 8.25 6.93 1nzpA4 ILE 302 HA -0.13 0.09 0.52 -0.75 4.18 3.90 1nzpA4 ILE 302 HB -0.14 0.07 0.07 -0.04 1.89 1.85 1nzpA4 ILE 302 HG12 -0.50 -0.01 -0.03 -0.04 1.49 0.91 1nzpA4 ILE 302 HG13 -0.37 -0.02 -0.02 -0.04 1.21 0.75 1nzpA4 ILE 302 HG23 -0.12 -0.02 -0.05 -0.04 0.93 0.70 1nzpA4 ILE 302 HD13 -0.66 -0.00 0.01 -0.04 0.88 0.19 1nzpA4 PRO 303 HA -0.04 0.12 0.38 -0.51 4.44 4.40 1nzpA4 PRO 303 HB2 -0.03 -0.02 0.02 -0.04 2.28 2.22 1nzpA4 PRO 303 HB3 -0.03 0.00 0.11 -0.04 2.02 2.07 1nzpA4 PRO 303 HG2 -0.03 -0.00 0.11 -0.04 2.03 2.06 1nzpA4 PRO 303 HG3 -0.04 0.08 0.14 -0.04 2.03 2.17 1nzpA4 PRO 303 HD2 -0.06 0.02 0.23 -0.04 3.68 3.83 1nzpA4 PRO 303 HD3 -0.07 0.39 0.40 -0.04 3.65 4.33 1nzpA4 GLY 304 H -0.04 0.10 -0.35 -0.55 8.43 7.59 1nzpA4 GLY 304 HA2 -0.01 0.08 0.45 -0.51 4.01 4.01 1nzpA4 GLY 304 HA3 -0.02 -0.02 0.30 -0.51 4.01 3.76 1nzpA4 ILE 305 H -0.03 0.53 -0.74 -0.55 8.25 7.45 1nzpA4 ILE 305 HA -0.00 -0.02 0.78 -0.75 4.18 4.19 1nzpA4 ILE 305 HB -0.04 0.23 0.01 -0.04 1.89 2.05 1nzpA4 ILE 305 HG12 -0.01 0.11 -0.36 -0.04 1.49 1.19 1nzpA4 ILE 305 HG13 -0.05 -0.09 -0.37 -0.04 1.21 0.65 1nzpA4 ILE 305 HG23 0.01 -0.10 -0.07 -0.04 0.93 0.73 1nzpA4 ILE 305 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.72 1nzpA4 GLY 306 H 0.01 -0.02 0.10 -0.55 8.43 7.97 1nzpA4 GLY 306 HA2 -0.01 0.39 0.85 -0.51 4.01 4.74 1nzpA4 GLY 306 HA3 0.01 -0.07 0.38 -0.51 4.01 3.82 1nzpA4 LYS 307 H 0.01 0.20 0.18 -0.55 8.42 8.26 1nzpA4 LYS 307 HA 0.05 0.18 0.53 -0.75 4.32 4.33 1nzpA4 LYS 307 HB2 0.03 0.10 0.13 -0.04 1.87 2.08 1nzpA4 LYS 307 HB3 0.03 -0.04 0.16 -0.04 1.79 1.90 1nzpA4 LYS 307 HG2 0.07 0.00 -0.12 -0.04 1.46 1.37 1nzpA4 LYS 307 HG3 0.13 -0.03 0.04 -0.04 1.46 1.55 1nzpA4 LYS 307 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1nzpA4 LYS 307 HD3 0.07 0.02 -0.01 -0.04 1.68 1.71 1nzpA4 LYS 307 HE2 0.09 0.03 -0.01 -0.04 2.99 3.06 1nzpA4 LYS 307 HE3 0.20 -0.05 -0.01 -0.04 2.99 3.09 1nzpA4 ARG 308 H 0.03 0.12 0.05 -0.55 8.46 8.10 1nzpA4 ARG 308 HA 0.04 0.13 0.40 -0.75 4.34 4.15 1nzpA4 ARG 308 HB2 0.02 -0.04 0.14 -0.04 1.90 1.98 1nzpA4 ARG 308 HB3 0.03 0.08 -0.05 -0.04 1.80 1.81 1nzpA4 ARG 308 HG2 0.02 0.02 0.05 -0.04 1.67 1.72 1nzpA4 ARG 308 HG3 0.02 0.01 0.05 -0.04 1.67 1.71 1nzpA4 ARG 308 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 1nzpA4 ARG 308 HD3 0.01 0.04 0.00 -0.04 3.22 3.23 1nzpA4 MET 309 H 0.03 0.04 -0.27 -0.55 8.47 7.72 1nzpA4 MET 309 HA 0.04 0.10 0.40 -0.75 4.52 4.31 1nzpA4 MET 309 HB2 0.03 -0.16 0.11 -0.04 2.15 2.09 1nzpA4 MET 309 HB3 0.03 0.13 -0.06 -0.04 2.03 2.09 1nzpA4 MET 309 HG2 0.04 0.11 0.06 -0.04 2.63 2.80 1nzpA4 MET 309 HG3 0.04 0.00 0.05 -0.04 2.56 2.62 1nzpA4 MET 309 HE3 0.08 0.02 0.03 -0.04 2.10 2.18 1nzpA4 ALA 310 H 0.05 0.25 -0.50 -0.55 8.40 7.65 1nzpA4 ALA 310 HA 0.07 0.04 0.33 -0.75 4.34 4.03 1nzpA4 ALA 310 HB3 0.11 0.15 0.17 -0.04 1.41 1.79 1nzpA4 GLU 311 H 0.11 0.55 -0.11 -0.55 8.60 8.60 1nzpA4 GLU 311 HA 0.04 -0.02 0.43 -0.75 4.29 3.99 1nzpA4 GLU 311 HB2 0.03 0.14 0.13 -0.04 2.09 2.35 1nzpA4 GLU 311 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1nzpA4 GLU 311 HG2 0.09 -0.04 0.05 -0.04 2.34 2.40 1nzpA4 GLU 311 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 1nzpA4 LYS 312 H 0.05 0.30 -0.49 -0.55 8.42 7.73 1nzpA4 LYS 312 HA 0.02 0.03 0.42 -0.75 4.32 4.04 1nzpA4 LYS 312 HB2 0.04 0.05 0.12 -0.04 1.87 2.03 1nzpA4 LYS 312 HB3 0.03 0.19 0.18 -0.04 1.79 2.15 1nzpA4 LYS 312 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1nzpA4 LYS 312 HG3 0.00 -0.02 -0.14 -0.04 1.46 1.26 1nzpA4 LYS 312 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 1nzpA4 LYS 312 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 1nzpA4 LYS 312 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 1nzpA4 LYS 312 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 1nzpA4 ILE 313 H 0.05 0.59 -0.16 -0.55 8.25 8.18 1nzpA4 ILE 313 HA 0.03 0.01 0.37 -0.75 4.18 3.84 1nzpA4 ILE 313 HB 0.08 0.18 0.09 -0.04 1.89 2.20 1nzpA4 ILE 313 HG12 0.04 -0.06 -0.03 -0.04 1.49 1.40 1nzpA4 ILE 313 HG13 0.04 0.07 0.04 -0.04 1.21 1.32 1nzpA4 ILE 313 HG23 0.08 -0.03 -0.10 -0.04 0.93 0.84 1nzpA4 ILE 313 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 1nzpA4 ILE 314 H 0.06 0.32 -0.39 -0.55 8.25 7.69 1nzpA4 ILE 314 HA 0.05 0.06 0.40 -0.75 4.18 3.93 1nzpA4 ILE 314 HB 0.00 0.18 0.12 -0.04 1.89 2.16 1nzpA4 ILE 314 HG12 0.12 0.24 0.01 -0.04 1.49 1.82 1nzpA4 ILE 314 HG13 0.07 -0.11 0.01 -0.04 1.21 1.14 1nzpA4 ILE 314 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1nzpA4 ILE 314 HD13 0.11 -0.03 -0.21 -0.04 0.88 0.71 1nzpA4 GLU 315 H 0.02 0.43 -0.22 -0.55 8.60 8.28 1nzpA4 GLU 315 HA 0.01 0.03 0.41 -0.75 4.29 3.98 1nzpA4 GLU 315 HB2 0.01 0.08 0.23 -0.04 2.09 2.37 1nzpA4 GLU 315 HB3 0.01 0.02 -0.00 -0.04 1.99 1.98 1nzpA4 GLU 315 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 1nzpA4 GLU 315 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 1nzpA4 ILE 316 H 0.02 0.36 -0.33 -0.55 8.25 7.75 1nzpA4 ILE 316 HA 0.03 0.10 0.47 -0.75 4.18 4.04 1nzpA4 ILE 316 HB 0.03 0.07 0.03 -0.04 1.89 1.98 1nzpA4 ILE 316 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.40 1nzpA4 ILE 316 HG13 0.01 0.03 0.00 -0.04 1.21 1.21 1nzpA4 ILE 316 HG23 0.06 -0.03 -0.04 -0.04 0.93 0.88 1nzpA4 ILE 316 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1nzpA4 LEU 317 H 0.04 0.18 -0.51 -0.55 8.37 7.53 1nzpA4 LEU 317 HA 0.05 0.00 0.42 -0.75 4.35 4.07 1nzpA4 LEU 317 HB2 0.05 0.04 0.14 -0.04 1.64 1.83 1nzpA4 LEU 317 HB3 0.05 -0.00 0.01 -0.04 1.64 1.66 1nzpA4 LEU 317 HG 0.07 -0.01 -0.05 -0.04 1.64 1.61 1nzpA4 LEU 317 HD13 0.08 -0.01 -0.29 -0.04 0.93 0.66 1nzpA4 LEU 317 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.85 1nzpA4 GLU 318 H 0.02 0.20 -0.57 -0.55 8.60 7.70 1nzpA4 GLU 318 HA 0.01 -0.03 0.32 -0.75 4.29 3.84 1nzpA4 GLU 318 HB2 0.01 0.30 0.17 -0.04 2.09 2.54 1nzpA4 GLU 318 HB3 0.01 -0.05 0.08 -0.04 1.99 1.98 1nzpA4 GLU 318 HG2 0.00 -0.06 0.05 -0.04 2.34 2.30 1nzpA4 GLU 318 HG3 0.00 0.02 0.15 -0.04 2.34 2.47 1nzpA4 SER 319 H 0.00 0.22 -0.03 -0.55 8.46 8.11 1nzpA4 SER 319 HA -0.00 0.17 0.91 -0.75 4.49 4.81 1nzpA4 SER 319 HB2 0.01 0.01 -0.10 -0.04 3.95 3.82 1nzpA4 SER 319 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 1nzpA4 GLY 320 H -0.02 0.19 0.11 -0.55 8.43 8.17 1nzpA4 GLY 320 HA2 -0.11 0.21 0.76 -0.51 4.01 4.36 1nzpA4 GLY 320 HA3 -0.15 0.00 0.33 -0.51 4.01 3.68 1nzpA4 HIS 321 H 0.02 0.17 -0.12 -0.55 8.41 7.94 1nzpA4 HIS 321 HA -0.03 0.11 0.40 -0.75 4.63 4.36 1nzpA4 HIS 321 HB2 -0.05 -0.03 -0.40 -0.04 3.26 2.74 1nzpA4 HIS 321 HB3 -0.03 -0.03 -0.14 -0.04 3.20 2.95 1nzpA4 HIS 321 HD2 -0.02 -0.11 0.08 -0.04 6.97 6.88 1nzpA4 HIS 321 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.68 1nzpA4 LEU 322 H 0.27 0.20 0.04 -0.55 8.37 8.34 1nzpA4 LEU 322 HA 0.04 0.17 0.94 -0.75 4.35 4.74 1nzpA4 LEU 322 HB2 0.06 -0.03 0.11 -0.04 1.64 1.74 1nzpA4 LEU 322 HB3 0.03 0.05 0.03 -0.04 1.64 1.71 1nzpA4 LEU 322 HG 0.03 0.10 -0.27 -0.04 1.64 1.46 1nzpA4 LEU 322 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 1nzpA4 LEU 322 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1nzpA4 ARG 323 H 0.01 0.15 0.05 -0.55 8.46 8.12 1nzpA4 ARG 323 HA -0.02 0.15 0.76 -0.75 4.34 4.47 1nzpA4 ARG 323 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 1nzpA4 ARG 323 HB3 -0.02 0.17 0.05 -0.04 1.80 1.95 1nzpA4 ARG 323 HG2 -0.09 0.02 0.03 -0.04 1.67 1.59 1nzpA4 ARG 323 HG3 -0.09 -0.00 -0.03 -0.04 1.67 1.50 1nzpA4 ARG 323 HD2 -0.04 0.03 0.03 -0.04 3.22 3.20 1nzpA4 ARG 323 HD3 -0.04 -0.05 0.08 -0.04 3.22 3.17 1nzpA4 LYS 324 H -0.01 0.09 0.15 -0.55 8.42 8.09 1nzpA4 LYS 324 HA 0.00 0.19 0.76 -0.75 4.32 4.52 1nzpA4 LYS 324 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.87 1nzpA4 LYS 324 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 1nzpA4 LYS 324 HG2 0.00 0.02 0.02 -0.04 1.46 1.47 1nzpA4 LYS 324 HG3 0.00 0.00 -0.09 -0.04 1.46 1.33 1nzpA4 LYS 324 HD2 0.00 0.01 -0.00 -0.04 1.69 1.65 1nzpA4 LYS 324 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.64 1nzpA4 LYS 324 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1nzpA4 LYS 324 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1nzpA4 LEU 325 H 0.01 0.17 0.16 -0.55 8.37 8.16 1nzpA4 LEU 325 HA 0.01 0.19 0.93 -0.75 4.35 4.73 1nzpA4 LEU 325 HB2 0.01 -0.00 0.02 -0.04 1.64 1.62 1nzpA4 LEU 325 HB3 0.03 -0.00 -0.12 -0.04 1.64 1.50 1nzpA4 LEU 325 HG 0.01 0.03 0.04 -0.04 1.64 1.68 1nzpA4 LEU 325 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 1nzpA4 LEU 325 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 1nzpA4 ASP 326 H 0.02 0.19 0.10 -0.55 8.40 8.17 1nzpA4 ASP 326 HA 0.03 0.15 0.85 -0.75 4.63 4.91 1nzpA4 ASP 326 HB2 0.01 0.01 0.01 -0.04 2.71 2.70 1nzpA4 ASP 326 HB3 0.01 0.00 0.17 -0.04 2.70 2.83 1nzpA4 HIS 327 H 0.10 0.25 0.05 -0.55 8.41 8.27 1nzpA4 HIS 327 HA -0.00 0.25 0.69 -0.75 4.63 4.81 1nzpA4 HIS 327 HB2 -0.00 0.02 -0.09 -0.04 3.26 3.14 1nzpA4 HIS 327 HB3 -0.00 0.02 0.06 -0.04 3.20 3.23 1nzpA4 HIS 327 HD2 -0.00 0.02 0.00 -0.04 6.97 6.94 1nzpA4 HIS 327 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71