============================================================================= 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 -7.829 2.661 -43.162 -99.200 -91.000 HIS 14 0.900 1.941 5.313 -34.557 -99.200 -91.000 TYR 26 0.840 6.775 -5.077 -19.997 -99.200 -91.000 TRP 33 1.040 4.804 -14.072 -13.494 -99.200 -91.000 TRP6 33 1.020 3.648 -16.093 -13.876 -99.200 -91.000 TYR 38 0.840 2.079 -4.897 -21.694 -99.200 -91.000 PHE 48 1.000 -11.375 -2.081 -32.877 -99.200 -91.000 HIS 49 0.900 -7.908 -5.404 -39.836 -99.200 -91.000 TYR 55 0.840 -12.253 6.353 -21.874 -99.200 -91.000 HIS 80 0.900 0.025 17.402 -30.518 -99.200 -91.000 HIS 86 0.900 17.302 24.730 -17.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nzpA3 ALA 242 HA 0.01 -0.05 0.09 -0.75 4.34 3.64 1nzpA3 ALA 242 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 1nzpA3 GLN 243 H 0.01 0.05 0.05 -0.55 8.47 8.04 1nzpA3 GLN 243 HA 0.01 0.00 0.37 -0.75 4.36 3.99 1nzpA3 GLN 243 HB2 0.01 -0.02 -0.05 -0.04 2.15 2.05 1nzpA3 GLN 243 HB3 0.01 0.25 0.08 -0.04 2.02 2.31 1nzpA3 GLN 243 HG2 0.01 0.02 0.05 -0.04 2.40 2.43 1nzpA3 GLN 243 HG3 0.01 -0.13 -0.07 -0.04 2.39 2.16 1nzpA3 GLN 243 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 1nzpA3 GLN 243 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.65 1nzpA3 PRO 244 HA 0.02 0.17 0.43 -0.51 4.44 4.55 1nzpA3 PRO 244 HB2 0.02 0.01 0.20 -0.04 2.28 2.47 1nzpA3 PRO 244 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1nzpA3 PRO 244 HG2 0.01 0.03 -0.00 -0.04 2.03 2.03 1nzpA3 PRO 244 HG3 0.01 0.02 0.04 -0.04 2.03 2.07 1nzpA3 PRO 244 HD2 0.01 0.08 0.10 -0.04 3.68 3.83 1nzpA3 PRO 244 HD3 0.01 0.04 0.10 -0.04 3.65 3.76 1nzpA3 SER 245 H 0.01 0.46 -0.59 -0.55 8.46 7.80 1nzpA3 SER 245 HA 0.01 0.04 0.34 -0.75 4.49 4.13 1nzpA3 SER 245 HB2 0.01 -0.00 0.01 -0.04 3.95 3.92 1nzpA3 SER 245 HB3 0.01 0.04 -0.03 -0.04 3.93 3.90 1nzpA3 SER 246 H 0.01 0.18 0.09 -0.55 8.46 8.19 1nzpA3 SER 246 HA 0.01 0.16 0.94 -0.75 4.49 4.85 1nzpA3 SER 246 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 1nzpA3 SER 246 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 1nzpA3 GLN 247 H 0.01 0.22 0.05 -0.55 8.47 8.20 1nzpA3 GLN 247 HA 0.00 0.15 0.51 -0.75 4.36 4.27 1nzpA3 GLN 247 HB2 0.00 0.00 0.04 -0.04 2.15 2.16 1nzpA3 GLN 247 HB3 0.00 -0.01 -0.09 -0.04 2.02 1.88 1nzpA3 GLN 247 HG2 -0.00 0.04 0.09 -0.04 2.40 2.49 1nzpA3 GLN 247 HG3 0.00 0.00 0.03 -0.04 2.39 2.38 1nzpA3 GLN 247 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1nzpA3 GLN 247 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 1nzpA3 LYS 248 H 0.00 -0.08 -0.51 -0.55 8.42 7.28 1nzpA3 LYS 248 HA 0.00 -0.01 0.26 -0.75 4.32 3.81 1nzpA3 LYS 248 HB2 -0.00 0.01 -0.24 -0.04 1.87 1.59 1nzpA3 LYS 248 HB3 -0.01 0.12 0.16 -0.04 1.79 2.02 1nzpA3 LYS 248 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.37 1nzpA3 LYS 248 HG3 -0.01 0.06 -0.08 -0.04 1.46 1.39 1nzpA3 LYS 248 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 1nzpA3 LYS 248 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1nzpA3 LYS 248 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1nzpA3 LYS 248 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 1nzpA3 ALA 249 H 0.00 0.01 -0.03 -0.55 8.40 7.83 1nzpA3 ALA 249 HA -0.01 0.04 0.37 -0.75 4.34 3.99 1nzpA3 ALA 249 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 1nzpA3 THR 250 H -0.02 0.12 0.18 -0.55 8.28 8.02 1nzpA3 THR 250 HA -0.07 0.24 0.80 -0.75 4.39 4.61 1nzpA3 THR 250 HB -0.06 -0.04 0.08 -0.04 4.32 4.26 1nzpA3 THR 250 HG23 -0.10 0.00 0.08 -0.04 1.22 1.17 1nzpA3 ASN 251 H -0.02 0.04 -0.16 -0.55 8.53 7.85 1nzpA3 ASN 251 HA 0.04 0.12 0.72 -0.75 4.76 4.90 1nzpA3 ASN 251 HB2 0.00 0.00 0.14 -0.04 2.88 2.99 1nzpA3 ASN 251 HB3 0.02 -0.03 -0.01 -0.04 2.79 2.73 1nzpA3 ASN 251 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.02 1nzpA3 ASN 251 HD22 0.00 0.04 0.01 -0.04 7.74 7.74 1nzpA3 HIS 252 H 0.47 0.22 0.11 -0.55 8.41 8.67 1nzpA3 HIS 252 HA -0.06 0.19 0.88 -0.75 4.63 4.88 1nzpA3 HIS 252 HB2 -0.10 0.11 0.20 -0.04 3.26 3.44 1nzpA3 HIS 252 HB3 -0.07 0.04 -0.04 -0.04 3.20 3.09 1nzpA3 HIS 252 HD2 -0.10 0.02 0.04 -0.04 6.97 6.89 1nzpA3 HIS 252 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.66 1nzpA3 ASN 253 H 0.02 0.13 -0.38 -0.55 8.53 7.77 1nzpA3 ASN 253 HA -0.12 0.25 0.81 -0.75 4.76 4.94 1nzpA3 ASN 253 HB2 -0.02 -0.04 0.10 -0.04 2.88 2.89 1nzpA3 ASN 253 HB3 -0.05 0.01 0.16 -0.04 2.79 2.86 1nzpA3 ASN 253 HD21 0.07 -0.07 -0.05 -0.04 7.03 6.94 1nzpA3 ASN 253 HD22 -0.04 0.05 -0.06 -0.04 7.74 7.66 1nzpA3 LEU 254 H -0.06 0.28 -0.12 -0.55 8.37 7.92 1nzpA3 LEU 254 HA -0.27 0.23 1.00 -0.75 4.35 4.56 1nzpA3 LEU 254 HB2 -0.04 -0.02 0.11 -0.04 1.64 1.65 1nzpA3 LEU 254 HB3 -0.13 0.07 0.07 -0.04 1.64 1.61 1nzpA3 LEU 254 HG -0.04 -0.22 -0.36 -0.04 1.64 0.97 1nzpA3 LEU 254 HD13 0.02 0.06 0.04 -0.04 0.93 1.00 1nzpA3 LEU 254 HD23 -0.04 0.04 -0.04 -0.04 0.89 0.81 1nzpA3 HIS 255 H -0.68 0.31 0.12 -0.55 8.41 7.61 1nzpA3 HIS 255 HA 0.01 0.09 0.38 -0.75 4.63 4.35 1nzpA3 HIS 255 HB2 0.01 -0.05 0.13 -0.04 3.26 3.32 1nzpA3 HIS 255 HB3 0.01 0.06 0.10 -0.04 3.20 3.32 1nzpA3 HIS 255 HD2 0.02 0.03 -0.21 -0.04 6.97 6.76 1nzpA3 HIS 255 HE1 0.01 0.02 0.05 -0.04 7.75 7.79 1nzpA3 ILE 256 H -0.03 0.04 -0.93 -0.55 8.25 6.78 1nzpA3 ILE 256 HA 0.12 0.10 0.25 -0.75 4.18 3.89 1nzpA3 ILE 256 HB 0.05 0.03 -0.14 -0.04 1.89 1.79 1nzpA3 ILE 256 HG12 -0.02 -0.04 -0.07 -0.04 1.49 1.32 1nzpA3 ILE 256 HG13 0.03 0.04 -0.02 -0.04 1.21 1.22 1nzpA3 ILE 256 HG23 0.04 0.03 -0.14 -0.04 0.93 0.82 1nzpA3 ILE 256 HD13 0.07 0.02 -0.05 -0.04 0.88 0.88 1nzpA3 THR 257 H 0.06 0.27 -0.17 -0.55 8.28 7.89 1nzpA3 THR 257 HA 0.05 0.06 0.34 -0.75 4.39 4.08 1nzpA3 THR 257 HB 0.07 0.06 0.09 -0.04 4.32 4.49 1nzpA3 THR 257 HG23 0.06 -0.00 -0.21 -0.04 1.22 1.03 1nzpA3 GLU 258 H 0.07 0.12 -0.36 -0.55 8.60 7.90 1nzpA3 GLU 258 HA 0.05 0.06 0.43 -0.75 4.29 4.08 1nzpA3 GLU 258 HB2 0.09 0.11 0.17 -0.04 2.09 2.42 1nzpA3 GLU 258 HB3 0.05 -0.01 0.05 -0.04 1.99 2.04 1nzpA3 GLU 258 HG2 0.07 -0.06 0.06 -0.04 2.34 2.37 1nzpA3 GLU 258 HG3 0.08 -0.01 0.05 -0.04 2.34 2.42 1nzpA3 LYS 259 H 0.09 0.76 0.01 -0.55 8.42 8.72 1nzpA3 LYS 259 HA 0.04 -0.01 0.36 -0.75 4.32 3.96 1nzpA3 LYS 259 HB2 0.09 0.14 0.10 -0.04 1.87 2.16 1nzpA3 LYS 259 HB3 0.06 -0.03 0.00 -0.04 1.79 1.78 1nzpA3 LYS 259 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 1nzpA3 LYS 259 HG3 0.03 0.08 -0.01 -0.04 1.46 1.52 1nzpA3 LYS 259 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1nzpA3 LYS 259 HD3 0.02 -0.07 0.06 -0.04 1.68 1.65 1nzpA3 LYS 259 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1nzpA3 LYS 259 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.84 1nzpA3 LEU 260 H 0.05 0.34 -0.77 -0.55 8.37 7.44 1nzpA3 LEU 260 HA 0.03 0.04 0.59 -0.75 4.35 4.25 1nzpA3 LEU 260 HB2 0.01 0.16 0.13 -0.04 1.64 1.91 1nzpA3 LEU 260 HB3 -0.00 -0.00 -0.02 -0.04 1.64 1.58 1nzpA3 LEU 260 HG -0.14 -0.07 0.05 -0.04 1.64 1.44 1nzpA3 LEU 260 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.74 1nzpA3 LEU 260 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 1nzpA3 GLU 261 H 0.05 0.51 -0.05 -0.55 8.60 8.56 1nzpA3 GLU 261 HA 0.06 0.05 0.56 -0.75 4.29 4.21 1nzpA3 GLU 261 HB2 0.04 0.16 0.27 -0.04 2.09 2.52 1nzpA3 GLU 261 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 1nzpA3 GLU 261 HG2 0.04 -0.04 0.06 -0.04 2.34 2.36 1nzpA3 GLU 261 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 1nzpA3 VAL 262 H 0.06 0.46 -0.09 -0.55 8.24 8.12 1nzpA3 VAL 262 HA 0.05 0.08 0.48 -0.75 4.13 4.00 1nzpA3 VAL 262 HB 0.04 0.01 -0.05 -0.04 2.12 2.08 1nzpA3 VAL 262 HG13 0.03 0.00 -0.01 -0.04 0.97 0.95 1nzpA3 VAL 262 HG23 0.04 0.09 0.01 -0.04 0.95 1.05 1nzpA3 LEU 263 H 0.12 0.21 -0.51 -0.55 8.37 7.64 1nzpA3 LEU 263 HA 0.19 0.08 0.49 -0.75 4.35 4.35 1nzpA3 LEU 263 HB2 0.18 0.24 0.28 -0.04 1.64 2.30 1nzpA3 LEU 263 HB3 0.51 -0.04 -0.00 -0.04 1.64 2.07 1nzpA3 LEU 263 HG 0.37 -0.08 0.03 -0.04 1.64 1.92 1nzpA3 LEU 263 HD13 0.12 0.01 -0.01 -0.04 0.93 1.01 1nzpA3 LEU 263 HD23 0.22 -0.01 -0.03 -0.04 0.89 1.04 1nzpA3 ALA 264 H 0.24 0.50 -0.11 -0.55 8.40 8.49 1nzpA3 ALA 264 HA 0.20 -0.02 0.38 -0.75 4.34 4.15 1nzpA3 ALA 264 HB3 0.17 0.04 0.02 -0.04 1.41 1.61 1nzpA3 LYS 265 H 0.11 0.39 -0.34 -0.55 8.42 8.03 1nzpA3 LYS 265 HA 0.06 0.03 0.38 -0.75 4.32 4.03 1nzpA3 LYS 265 HB2 0.05 0.18 0.14 -0.04 1.87 2.20 1nzpA3 LYS 265 HB3 0.05 0.08 0.00 -0.04 1.79 1.88 1nzpA3 LYS 265 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 1nzpA3 LYS 265 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 1nzpA3 LYS 265 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1nzpA3 LYS 265 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1nzpA3 LYS 265 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1nzpA3 LYS 265 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1nzpA3 ALA 266 H 0.11 0.30 -0.59 -0.55 8.40 7.67 1nzpA3 ALA 266 HA -0.01 0.05 0.40 -0.75 4.34 4.02 1nzpA3 ALA 266 HB3 -0.04 0.05 0.14 -0.04 1.41 1.52 1nzpA3 TYR 267 H 0.26 0.45 -0.10 -0.55 8.29 8.34 1nzpA3 TYR 267 HA -0.06 0.04 0.48 -0.75 4.56 4.26 1nzpA3 TYR 267 HB2 -0.13 0.16 0.15 -0.04 3.06 3.20 1nzpA3 TYR 267 HB3 -0.11 -0.07 0.12 -0.04 2.98 2.87 1nzpA3 TYR 267 HD2 -0.14 0.17 0.08 -0.04 7.15 7.22 1nzpA3 TYR 267 HE2 -0.11 0.01 -0.02 -0.04 6.85 6.69 1nzpA3 SER 268 H 0.09 0.48 -0.26 -0.55 8.46 8.22 1nzpA3 SER 268 HA 0.00 -0.03 0.26 -0.75 4.49 3.97 1nzpA3 SER 268 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 1nzpA3 SER 268 HB3 0.04 0.11 0.15 -0.04 3.93 4.18 1nzpA3 VAL 269 H 0.00 0.34 -0.52 -0.55 8.24 7.52 1nzpA3 VAL 269 HA -0.02 0.11 0.66 -0.75 4.13 4.13 1nzpA3 VAL 269 HB -0.03 0.11 0.09 -0.04 2.12 2.25 1nzpA3 VAL 269 HG13 -0.02 -0.02 0.04 -0.04 0.97 0.93 1nzpA3 VAL 269 HG23 -0.00 0.03 -0.00 -0.04 0.95 0.93 1nzpA3 GLN 270 H -0.04 0.20 -0.16 -0.55 8.47 7.93 1nzpA3 GLN 270 HA -0.05 0.12 0.62 -0.75 4.36 4.29 1nzpA3 GLN 270 HB2 -0.13 0.01 0.23 -0.04 2.15 2.22 1nzpA3 GLN 270 HB3 -0.08 -0.08 0.01 -0.04 2.02 1.83 1nzpA3 GLN 270 HG2 -0.08 0.03 0.03 -0.04 2.40 2.34 1nzpA3 GLN 270 HG3 -0.17 0.01 -0.02 -0.04 2.39 2.17 1nzpA3 GLN 270 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.85 1nzpA3 GLN 270 HE22 -0.07 0.02 0.02 -0.04 7.69 7.62 1nzpA3 GLY 271 H -0.02 0.38 -0.17 -0.55 8.43 8.07 1nzpA3 GLY 271 HA2 -0.04 0.06 0.21 -0.51 4.01 3.72 1nzpA3 GLY 271 HA3 -0.03 0.21 0.88 -0.51 4.01 4.57 1nzpA3 ASP 272 H 0.02 0.51 0.09 -0.55 8.40 8.46 1nzpA3 ASP 272 HA 0.02 0.14 0.75 -0.75 4.63 4.79 1nzpA3 ASP 272 HB2 0.23 0.08 0.20 -0.04 2.71 3.18 1nzpA3 ASP 272 HB3 0.17 -0.23 0.17 -0.04 2.70 2.77 1nzpA3 LYS 273 H -0.20 0.46 0.01 -0.55 8.42 8.14 1nzpA3 LYS 273 HA -0.13 0.13 0.36 -0.75 4.32 3.93 1nzpA3 LYS 273 HB2 -0.30 0.10 0.06 -0.04 1.87 1.69 1nzpA3 LYS 273 HB3 -0.74 -0.01 0.03 -0.04 1.79 1.03 1nzpA3 LYS 273 HG2 -0.34 -0.02 -0.06 -0.04 1.46 1.00 1nzpA3 LYS 273 HG3 -0.18 0.02 0.03 -0.04 1.46 1.29 1nzpA3 LYS 273 HD2 -0.19 0.02 -0.01 -0.04 1.69 1.47 1nzpA3 LYS 273 HD3 -0.23 0.04 -0.00 -0.04 1.68 1.45 1nzpA3 LYS 273 HE2 -0.43 0.02 -0.00 -0.04 2.99 2.53 1nzpA3 LYS 273 HE3 -0.69 -0.04 -0.05 -0.04 2.99 2.18 1nzpA3 TRP 274 H -0.21 0.11 -0.10 -0.55 7.97 7.22 1nzpA3 TRP 274 HA -0.01 0.15 0.44 -0.75 4.62 4.44 1nzpA3 TRP 274 HB2 -0.01 -0.05 0.10 -0.04 3.23 3.22 1nzpA3 TRP 274 HB3 -0.01 0.06 0.00 -0.04 3.23 3.23 1nzpA3 TRP 274 HD1 0.00 0.02 0.05 -0.04 7.22 7.25 1nzpA3 TRP 274 HE1 0.00 0.04 0.03 -0.04 10.20 10.23 1nzpA3 TRP 274 HE3 -0.00 -0.01 0.02 -0.04 7.59 7.55 1nzpA3 TRP 274 HZ2 0.00 0.03 0.00 -0.04 7.44 7.43 1nzpA3 TRP 274 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.10 1nzpA3 TRP 274 HH2 0.00 0.02 -0.01 -0.04 7.19 7.17 1nzpA3 ARG 275 H 0.13 0.08 -0.17 -0.55 8.46 7.95 1nzpA3 ARG 275 HA -0.05 0.09 0.45 -0.75 4.34 4.07 1nzpA3 ARG 275 HB2 -0.07 -0.03 0.11 -0.04 1.90 1.88 1nzpA3 ARG 275 HB3 -0.66 0.08 -0.01 -0.04 1.80 1.17 1nzpA3 ARG 275 HG2 -1.17 0.04 -0.01 -0.04 1.67 0.49 1nzpA3 ARG 275 HG3 -0.26 -0.02 0.06 -0.04 1.67 1.41 1nzpA3 ARG 275 HD2 0.02 0.04 0.01 -0.04 3.22 3.24 1nzpA3 ARG 275 HD3 -0.07 0.02 -0.00 -0.04 3.22 3.13 1nzpA3 ALA 276 H -0.05 0.50 -0.19 -0.55 8.40 8.12 1nzpA3 ALA 276 HA -0.06 0.01 0.44 -0.75 4.34 3.97 1nzpA3 ALA 276 HB3 0.02 0.06 0.04 -0.04 1.41 1.48 1nzpA3 LEU 277 H 0.04 0.20 -0.76 -0.55 8.37 7.31 1nzpA3 LEU 277 HA 0.05 0.09 0.53 -0.75 4.35 4.26 1nzpA3 LEU 277 HB2 0.07 -0.01 0.11 -0.04 1.64 1.77 1nzpA3 LEU 277 HB3 0.14 0.20 0.27 -0.04 1.64 2.21 1nzpA3 LEU 277 HG 0.11 0.00 -0.24 -0.04 1.64 1.47 1nzpA3 LEU 277 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.88 1nzpA3 LEU 277 HD23 0.27 -0.02 0.04 -0.04 0.89 1.14 1nzpA3 GLY 278 H 0.10 0.39 0.06 -0.55 8.43 8.44 1nzpA3 GLY 278 HA2 0.06 0.09 0.51 -0.51 4.01 4.16 1nzpA3 GLY 278 HA3 0.09 0.05 0.35 -0.51 4.01 3.98 1nzpA3 TYR 279 H 0.18 0.46 -0.25 -0.55 8.29 8.13 1nzpA3 TYR 279 HA -0.04 0.03 0.47 -0.75 4.56 4.27 1nzpA3 TYR 279 HB2 -0.10 0.19 0.18 -0.04 3.06 3.28 1nzpA3 TYR 279 HB3 -0.04 -0.02 -0.00 -0.04 2.98 2.88 1nzpA3 TYR 279 HD2 -0.07 -0.04 -0.10 -0.04 7.15 6.90 1nzpA3 TYR 279 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.72 1nzpA3 ALA 280 H 0.11 0.41 -0.25 -0.55 8.40 8.12 1nzpA3 ALA 280 HA 0.05 0.03 0.43 -0.75 4.34 4.10 1nzpA3 ALA 280 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 1nzpA3 LYS 281 H 0.04 0.22 -0.50 -0.55 8.42 7.63 1nzpA3 LYS 281 HA 0.01 0.05 0.43 -0.75 4.32 4.06 1nzpA3 LYS 281 HB2 0.03 0.09 0.19 -0.04 1.87 2.14 1nzpA3 LYS 281 HB3 0.01 0.11 0.13 -0.04 1.79 2.00 1nzpA3 LYS 281 HG2 0.01 -0.02 0.08 -0.04 1.46 1.49 1nzpA3 LYS 281 HG3 0.02 -0.04 0.04 -0.04 1.46 1.43 1nzpA3 LYS 281 HD2 -0.01 0.05 -0.19 -0.04 1.69 1.50 1nzpA3 LYS 281 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1nzpA3 LYS 281 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 1nzpA3 LYS 281 HE3 -0.01 -0.05 0.06 -0.04 2.99 2.94 1nzpA3 ALA 282 H -0.02 0.40 -0.14 -0.55 8.40 8.09 1nzpA3 ALA 282 HA -0.04 0.16 0.43 -0.75 4.34 4.13 1nzpA3 ALA 282 HB3 -0.11 0.01 0.14 -0.04 1.41 1.41 1nzpA3 ILE 283 H -0.03 0.43 -0.17 -0.55 8.25 7.93 1nzpA3 ILE 283 HA -0.00 -0.01 0.34 -0.75 4.18 3.75 1nzpA3 ILE 283 HB 0.02 0.15 0.04 -0.04 1.89 2.05 1nzpA3 ILE 283 HG12 0.01 -0.11 -0.18 -0.04 1.49 1.17 1nzpA3 ILE 283 HG13 -0.02 0.13 0.11 -0.04 1.21 1.38 1nzpA3 ILE 283 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.87 1nzpA3 ILE 283 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.81 1nzpA3 ASN 284 H 0.00 0.34 -0.58 -0.55 8.53 7.75 1nzpA3 ASN 284 HA 0.01 -0.01 0.43 -0.75 4.76 4.43 1nzpA3 ASN 284 HB2 0.01 0.13 0.24 -0.04 2.88 3.21 1nzpA3 ASN 284 HB3 0.00 0.02 0.02 -0.04 2.79 2.79 1nzpA3 ASN 284 HD21 0.01 0.08 -0.00 -0.04 7.03 7.08 1nzpA3 ASN 284 HD22 0.01 -0.06 0.00 -0.04 7.74 7.66 1nzpA3 ALA 285 H -0.01 0.42 -0.18 -0.55 8.40 8.08 1nzpA3 ALA 285 HA -0.01 0.05 0.45 -0.75 4.34 4.07 1nzpA3 ALA 285 HB3 -0.05 0.12 -0.02 -0.04 1.41 1.42 1nzpA3 LEU 286 H -0.00 0.38 -0.12 -0.55 8.37 8.08 1nzpA3 LEU 286 HA 0.13 0.06 0.52 -0.75 4.35 4.31 1nzpA3 LEU 286 HB2 0.10 -0.01 -0.02 -0.04 1.64 1.67 1nzpA3 LEU 286 HB3 0.06 -0.05 0.04 -0.04 1.64 1.66 1nzpA3 LEU 286 HG 0.01 0.11 0.15 -0.04 1.64 1.87 1nzpA3 LEU 286 HD13 0.02 -0.05 -0.04 -0.04 0.93 0.82 1nzpA3 LEU 286 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.72 1nzpA3 LYS 287 H 0.03 0.31 -0.47 -0.55 8.42 7.74 1nzpA3 LYS 287 HA 0.05 -0.02 0.37 -0.75 4.32 3.97 1nzpA3 LYS 287 HB2 0.02 0.14 0.28 -0.04 1.87 2.26 1nzpA3 LYS 287 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 1nzpA3 LYS 287 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.36 1nzpA3 LYS 287 HG3 0.03 -0.04 0.04 -0.04 1.46 1.46 1nzpA3 LYS 287 HD2 0.03 0.01 -0.09 -0.04 1.69 1.60 1nzpA3 LYS 287 HD3 0.02 -0.02 -0.17 -0.04 1.68 1.47 1nzpA3 LYS 287 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 1nzpA3 LYS 287 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1nzpA3 SER 288 H 0.01 0.34 -0.17 -0.55 8.46 8.10 1nzpA3 SER 288 HA -0.15 0.07 0.50 -0.75 4.49 4.16 1nzpA3 SER 288 HB2 -0.03 -0.07 0.09 -0.04 3.95 3.90 1nzpA3 SER 288 HB3 -0.03 -0.04 0.08 -0.04 3.93 3.89 1nzpA3 PHE 289 H 0.13 0.11 -0.79 -0.55 8.34 7.24 1nzpA3 PHE 289 HA -0.02 -0.06 0.62 -0.75 4.62 4.40 1nzpA3 PHE 289 HB2 -0.01 0.14 0.13 -0.04 3.15 3.37 1nzpA3 PHE 289 HB3 0.01 0.06 0.23 -0.04 3.06 3.32 1nzpA3 PHE 289 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 1nzpA3 PHE 289 HE2 0.01 -0.09 -0.08 -0.04 7.38 7.17 1nzpA3 PHE 289 HZ 0.01 -0.05 -0.16 -0.04 7.32 7.07 1nzpA3 HIS 290 H -0.23 0.03 0.24 -0.55 8.41 7.91 1nzpA3 HIS 290 HA -0.15 0.23 0.87 -0.75 4.63 4.83 1nzpA3 HIS 290 HB2 -0.10 -0.01 0.07 -0.04 3.26 3.19 1nzpA3 HIS 290 HB3 -0.08 -0.05 -0.00 -0.04 3.20 3.03 1nzpA3 HIS 290 HD2 -0.03 0.21 -0.09 -0.04 6.97 7.01 1nzpA3 HIS 290 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.62 1nzpA3 LYS 291 H -0.57 -0.09 0.12 -0.55 8.42 7.33 1nzpA3 LYS 291 HA -0.17 0.08 0.41 -0.75 4.32 3.88 1nzpA3 LYS 291 HB2 -0.56 -0.05 0.09 -0.04 1.87 1.32 1nzpA3 LYS 291 HB3 -0.15 0.09 -0.02 -0.04 1.79 1.68 1nzpA3 LYS 291 HG2 -0.08 0.03 0.05 -0.04 1.46 1.42 1nzpA3 LYS 291 HG3 -0.13 -0.06 0.09 -0.04 1.46 1.31 1nzpA3 LYS 291 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 1nzpA3 LYS 291 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1nzpA3 LYS 291 HE2 0.01 -0.02 0.06 -0.04 2.99 3.00 1nzpA3 LYS 291 HE3 0.07 -0.00 0.02 -0.04 2.99 3.03 1nzpA3 PRO 292 HA -0.01 0.01 0.37 -0.51 4.44 4.29 1nzpA3 PRO 292 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.18 1nzpA3 PRO 292 HB3 -0.01 0.19 -0.14 -0.04 2.02 2.02 1nzpA3 PRO 292 HG2 -0.07 0.05 -0.03 -0.04 2.03 1.94 1nzpA3 PRO 292 HG3 -0.04 0.01 -0.20 -0.04 2.03 1.76 1nzpA3 PRO 292 HD2 -0.08 0.04 0.16 -0.04 3.68 3.76 1nzpA3 PRO 292 HD3 -0.08 0.15 0.20 -0.04 3.65 3.88 1nzpA3 VAL 293 H 0.06 0.10 0.17 -0.55 8.24 8.02 1nzpA3 VAL 293 HA 0.18 0.12 0.66 -0.75 4.13 4.34 1nzpA3 VAL 293 HB 0.27 0.11 0.01 -0.04 2.12 2.47 1nzpA3 VAL 293 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.93 1nzpA3 VAL 293 HG23 0.09 -0.09 -0.07 -0.04 0.95 0.85 1nzpA3 THR 294 H 0.08 0.00 0.16 -0.55 8.28 7.97 1nzpA3 THR 294 HA 0.04 0.23 0.90 -0.75 4.39 4.81 1nzpA3 THR 294 HB 0.04 -0.05 0.06 -0.04 4.32 4.33 1nzpA3 THR 294 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.18 1nzpA3 SER 295 H 0.05 0.04 0.22 -0.55 8.46 8.22 1nzpA3 SER 295 HA 0.12 0.30 0.81 -0.75 4.49 4.96 1nzpA3 SER 295 HB2 0.02 -0.19 0.02 -0.04 3.95 3.76 1nzpA3 SER 295 HB3 0.19 0.04 0.16 -0.04 3.93 4.28 1nzpA3 TYR 296 H 0.53 0.24 0.14 -0.55 8.29 8.65 1nzpA3 TYR 296 HA -0.02 0.21 0.39 -0.75 4.56 4.39 1nzpA3 TYR 296 HB2 -0.02 -0.06 -0.30 -0.04 3.06 2.64 1nzpA3 TYR 296 HB3 -0.01 0.08 -0.02 -0.04 2.98 2.99 1nzpA3 TYR 296 HD2 -0.01 -0.02 0.07 -0.04 7.15 7.14 1nzpA3 TYR 296 HE2 -0.01 0.05 0.02 -0.04 6.85 6.87 1nzpA3 GLN 297 H -0.82 0.12 -0.06 -0.55 8.47 7.16 1nzpA3 GLN 297 HA -0.46 0.12 0.39 -0.75 4.36 3.66 1nzpA3 GLN 297 HB2 -0.73 -0.02 0.11 -0.04 2.15 1.47 1nzpA3 GLN 297 HB3 -0.26 0.07 -0.06 -0.04 2.02 1.74 1nzpA3 GLN 297 HG2 -0.37 -0.02 0.04 -0.04 2.40 2.01 1nzpA3 GLN 297 HG3 -0.27 0.04 0.01 -0.04 2.39 2.13 1nzpA3 GLN 297 HE21 -0.17 -0.06 0.07 -0.04 6.97 6.77 1nzpA3 GLN 297 HE22 -0.10 0.06 -0.04 -0.04 7.69 7.57 1nzpA3 GLU 298 H -0.13 0.00 -0.38 -0.55 8.60 7.55 1nzpA3 GLU 298 HA -0.07 0.14 0.43 -0.75 4.29 4.04 1nzpA3 GLU 298 HB2 0.02 -0.00 0.04 -0.04 2.09 2.11 1nzpA3 GLU 298 HB3 0.02 0.11 0.09 -0.04 1.99 2.17 1nzpA3 GLU 298 HG2 -0.03 -0.18 0.03 -0.04 2.34 2.11 1nzpA3 GLU 298 HG3 0.01 -0.01 0.06 -0.04 2.34 2.37 1nzpA3 ALA 299 H -0.08 0.17 -0.41 -0.55 8.40 7.53 1nzpA3 ALA 299 HA -0.29 0.17 0.59 -0.75 4.34 4.04 1nzpA3 ALA 299 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 1nzpA3 CYS 300 H -0.13 0.24 -0.26 -0.55 8.50 7.80 1nzpA3 CYS 300 HA -0.10 0.08 0.40 -0.75 4.58 4.21 1nzpA3 CYS 300 HB2 -0.06 -0.01 -0.20 -0.04 2.97 2.65 1nzpA3 CYS 300 HB3 -0.14 0.02 0.11 -0.04 2.97 2.92 1nzpA3 SER 301 H -0.13 0.17 -0.41 -0.55 8.46 7.54 1nzpA3 SER 301 HA -0.08 -0.01 0.31 -0.75 4.49 3.96 1nzpA3 SER 301 HB2 -0.09 0.17 0.04 -0.04 3.95 4.02 1nzpA3 SER 301 HB3 -0.06 -0.02 -0.03 -0.04 3.93 3.78 1nzpA3 ILE 302 H -0.20 0.10 -0.74 -0.55 8.25 6.86 1nzpA3 ILE 302 HA -0.11 0.05 0.39 -0.75 4.18 3.75 1nzpA3 ILE 302 HB -0.22 -0.02 -0.07 -0.04 1.89 1.55 1nzpA3 ILE 302 HG12 -0.68 -0.03 -0.03 -0.04 1.49 0.71 1nzpA3 ILE 302 HG13 -0.45 -0.07 -0.05 -0.04 1.21 0.59 1nzpA3 ILE 302 HG23 -0.12 0.02 -0.11 -0.04 0.93 0.68 1nzpA3 ILE 302 HD13 -1.15 0.02 -0.02 -0.04 0.88 -0.31 1nzpA3 PRO 303 HA -0.04 -0.01 0.43 -0.51 4.44 4.30 1nzpA3 PRO 303 HB2 -0.02 0.01 0.13 -0.04 2.28 2.36 1nzpA3 PRO 303 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 1nzpA3 PRO 303 HG2 -0.01 0.01 0.12 -0.04 2.03 2.10 1nzpA3 PRO 303 HG3 -0.02 0.05 0.14 -0.04 2.03 2.15 1nzpA3 PRO 303 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 1nzpA3 PRO 303 HD3 -0.04 0.21 0.29 -0.04 3.65 4.07 1nzpA3 GLY 304 H -0.04 0.12 0.24 -0.55 8.43 8.21 1nzpA3 GLY 304 HA2 -0.02 -0.06 0.31 -0.51 4.01 3.72 1nzpA3 GLY 304 HA3 -0.03 0.23 0.87 -0.51 4.01 4.58 1nzpA3 ILE 305 H -0.05 0.38 0.18 -0.55 8.25 8.20 1nzpA3 ILE 305 HA -0.05 0.02 0.92 -0.75 4.18 4.32 1nzpA3 ILE 305 HB -0.09 0.15 0.06 -0.04 1.89 1.97 1nzpA3 ILE 305 HG12 -0.07 0.02 -0.33 -0.04 1.49 1.07 1nzpA3 ILE 305 HG13 -0.08 0.11 -0.45 -0.04 1.21 0.74 1nzpA3 ILE 305 HG23 -0.06 -0.08 -0.04 -0.04 0.93 0.70 1nzpA3 ILE 305 HD13 -0.14 -0.00 -0.11 -0.04 0.88 0.59 1nzpA3 GLY 306 H -0.03 0.03 0.15 -0.55 8.43 8.03 1nzpA3 GLY 306 HA2 -0.03 0.36 0.88 -0.51 4.01 4.71 1nzpA3 GLY 306 HA3 -0.01 -0.04 0.39 -0.51 4.01 3.83 1nzpA3 LYS 307 H 0.00 0.22 0.18 -0.55 8.42 8.27 1nzpA3 LYS 307 HA 0.05 0.15 0.49 -0.75 4.32 4.25 1nzpA3 LYS 307 HB2 0.11 0.04 0.03 -0.04 1.87 2.01 1nzpA3 LYS 307 HB3 0.03 0.09 0.10 -0.04 1.79 1.97 1nzpA3 LYS 307 HG2 0.02 -0.18 0.19 -0.04 1.46 1.45 1nzpA3 LYS 307 HG3 0.04 0.05 -0.04 -0.04 1.46 1.47 1nzpA3 LYS 307 HD2 0.02 0.04 0.03 -0.04 1.69 1.73 1nzpA3 LYS 307 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 1nzpA3 LYS 307 HE2 -0.00 -0.07 0.10 -0.04 2.99 2.97 1nzpA3 LYS 307 HE3 0.00 0.03 0.05 -0.04 2.99 3.03 1nzpA3 ARG 308 H 0.02 0.08 -0.03 -0.55 8.46 7.97 1nzpA3 ARG 308 HA 0.02 0.14 0.41 -0.75 4.34 4.16 1nzpA3 ARG 308 HB2 0.01 -0.06 0.11 -0.04 1.90 1.91 1nzpA3 ARG 308 HB3 0.01 0.09 -0.04 -0.04 1.80 1.82 1nzpA3 ARG 308 HG2 0.01 0.07 0.03 -0.04 1.67 1.74 1nzpA3 ARG 308 HG3 0.02 -0.05 0.04 -0.04 1.67 1.63 1nzpA3 ARG 308 HD2 0.01 0.05 0.01 -0.04 3.22 3.25 1nzpA3 ARG 308 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1nzpA3 MET 309 H -0.00 0.02 -0.24 -0.55 8.47 7.70 1nzpA3 MET 309 HA -0.02 0.13 0.43 -0.75 4.52 4.29 1nzpA3 MET 309 HB2 -0.04 -0.08 0.12 -0.04 2.15 2.12 1nzpA3 MET 309 HB3 -0.04 0.12 0.01 -0.04 2.03 2.07 1nzpA3 MET 309 HG2 -0.10 0.08 0.05 -0.04 2.63 2.62 1nzpA3 MET 309 HG3 -0.09 0.03 -0.03 -0.04 2.56 2.43 1nzpA3 MET 309 HE3 -0.07 0.01 -0.01 -0.04 2.10 1.98 1nzpA3 ALA 310 H 0.01 0.34 -0.34 -0.55 8.40 7.87 1nzpA3 ALA 310 HA 0.01 0.08 0.30 -0.75 4.34 3.98 1nzpA3 ALA 310 HB3 0.08 0.03 0.07 -0.04 1.41 1.56 1nzpA3 GLU 311 H 0.08 0.52 -0.25 -0.55 8.60 8.40 1nzpA3 GLU 311 HA -0.00 -0.03 0.44 -0.75 4.29 3.94 1nzpA3 GLU 311 HB2 0.00 0.16 0.14 -0.04 2.09 2.35 1nzpA3 GLU 311 HB3 -0.05 -0.00 0.02 -0.04 1.99 1.91 1nzpA3 GLU 311 HG2 -0.17 -0.12 0.03 -0.04 2.34 2.05 1nzpA3 GLU 311 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 1nzpA3 LYS 312 H 0.01 0.23 -0.55 -0.55 8.42 7.56 1nzpA3 LYS 312 HA 0.01 0.04 0.43 -0.75 4.32 4.04 1nzpA3 LYS 312 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 1nzpA3 LYS 312 HB3 -0.03 0.15 0.13 -0.04 1.79 2.01 1nzpA3 LYS 312 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.36 1nzpA3 LYS 312 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.37 1nzpA3 LYS 312 HD2 0.02 -0.01 0.07 -0.04 1.69 1.73 1nzpA3 LYS 312 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1nzpA3 LYS 312 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 1nzpA3 LYS 312 HE3 0.09 -0.02 -0.02 -0.04 2.99 3.00 1nzpA3 ILE 313 H 0.01 0.49 -0.20 -0.55 8.25 8.00 1nzpA3 ILE 313 HA 0.01 0.06 0.39 -0.75 4.18 3.89 1nzpA3 ILE 313 HB 0.02 0.06 -0.00 -0.04 1.89 1.93 1nzpA3 ILE 313 HG12 -0.03 -0.03 -0.07 -0.04 1.49 1.32 1nzpA3 ILE 313 HG13 -0.01 0.35 0.08 -0.04 1.21 1.59 1nzpA3 ILE 313 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1nzpA3 ILE 313 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 1nzpA3 ILE 314 H 0.03 0.33 -0.31 -0.55 8.25 7.75 1nzpA3 ILE 314 HA 0.02 0.03 0.31 -0.75 4.18 3.79 1nzpA3 ILE 314 HB -0.01 0.22 0.13 -0.04 1.89 2.18 1nzpA3 ILE 314 HG12 0.08 0.29 0.06 -0.04 1.49 1.88 1nzpA3 ILE 314 HG13 0.04 -0.11 0.03 -0.04 1.21 1.13 1nzpA3 ILE 314 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1nzpA3 ILE 314 HD13 0.08 -0.04 -0.20 -0.04 0.88 0.68 1nzpA3 GLU 315 H 0.01 0.36 -0.36 -0.55 8.60 8.06 1nzpA3 GLU 315 HA 0.01 -0.03 0.27 -0.75 4.29 3.79 1nzpA3 GLU 315 HB2 0.01 -0.07 0.07 -0.04 2.09 2.05 1nzpA3 GLU 315 HB3 0.01 0.11 0.14 -0.04 1.99 2.21 1nzpA3 GLU 315 HG2 0.03 0.08 -0.58 -0.04 2.34 1.83 1nzpA3 GLU 315 HG3 0.02 0.02 -0.06 -0.04 2.34 2.29 1nzpA3 ILE 316 H 0.03 0.26 -0.33 -0.55 8.25 7.66 1nzpA3 ILE 316 HA 0.06 0.06 0.32 -0.75 4.18 3.87 1nzpA3 ILE 316 HB 0.05 0.09 0.05 -0.04 1.89 2.04 1nzpA3 ILE 316 HG12 0.05 -0.05 -0.01 -0.04 1.49 1.44 1nzpA3 ILE 316 HG13 0.03 0.22 0.12 -0.04 1.21 1.54 1nzpA3 ILE 316 HG23 0.10 -0.04 0.00 -0.04 0.93 0.95 1nzpA3 ILE 316 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.70 1nzpA3 LEU 317 H 0.03 0.20 -0.73 -0.55 8.37 7.32 1nzpA3 LEU 317 HA 0.01 -0.02 0.54 -0.75 4.35 4.13 1nzpA3 LEU 317 HB2 0.01 0.19 0.16 -0.04 1.64 1.96 1nzpA3 LEU 317 HB3 -0.01 -0.06 -0.04 -0.04 1.64 1.49 1nzpA3 LEU 317 HG 0.02 0.09 -0.08 -0.04 1.64 1.63 1nzpA3 LEU 317 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.75 1nzpA3 LEU 317 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.76 1nzpA3 GLU 318 H 0.00 0.37 -0.09 -0.55 8.60 8.34 1nzpA3 GLU 318 HA -0.02 0.19 0.68 -0.75 4.29 4.38 1nzpA3 GLU 318 HB2 -0.06 -0.08 0.16 -0.04 2.09 2.07 1nzpA3 GLU 318 HB3 -0.14 -0.09 0.11 -0.04 1.99 1.82 1nzpA3 GLU 318 HG2 -0.08 0.31 -0.21 -0.04 2.34 2.32 1nzpA3 GLU 318 HG3 -0.06 -0.04 -0.23 -0.04 2.34 1.97 1nzpA3 SER 319 H -0.03 0.04 0.11 -0.55 8.46 8.04 1nzpA3 SER 319 HA 0.00 -0.12 0.43 -0.75 4.49 4.06 1nzpA3 SER 319 HB2 -0.01 -0.06 0.03 -0.04 3.95 3.88 1nzpA3 SER 319 HB3 0.01 0.21 -0.10 -0.04 3.93 4.01 1nzpA3 GLY 320 H 0.04 -0.13 0.15 -0.55 8.43 7.95 1nzpA3 GLY 320 HA2 0.04 0.03 0.27 -0.51 4.01 3.84 1nzpA3 GLY 320 HA3 0.05 0.33 0.71 -0.51 4.01 4.59 1nzpA3 HIS 321 H 0.13 -0.11 0.09 -0.55 8.41 7.97 1nzpA3 HIS 321 HA 0.01 0.15 0.35 -0.75 4.63 4.39 1nzpA3 HIS 321 HB2 0.01 -0.09 0.13 -0.04 3.26 3.27 1nzpA3 HIS 321 HB3 0.01 0.03 -0.06 -0.04 3.20 3.14 1nzpA3 HIS 321 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 1nzpA3 HIS 321 HE1 0.02 0.03 -0.00 -0.04 7.75 7.75 1nzpA3 LEU 322 H 0.09 -0.09 -0.36 -0.55 8.37 7.46 1nzpA3 LEU 322 HA 0.02 0.05 0.33 -0.75 4.35 4.00 1nzpA3 LEU 322 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 1nzpA3 LEU 322 HB3 0.02 0.06 -0.01 -0.04 1.64 1.67 1nzpA3 LEU 322 HG 0.05 -0.07 0.01 -0.04 1.64 1.59 1nzpA3 LEU 322 HD13 0.02 -0.02 0.01 -0.04 0.93 0.91 1nzpA3 LEU 322 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1nzpA3 ARG 323 H -0.02 0.28 0.41 -0.55 8.46 8.58 1nzpA3 ARG 323 HA -0.01 0.01 0.39 -0.75 4.34 3.98 1nzpA3 ARG 323 HB2 -0.04 -0.03 0.25 -0.04 1.90 2.03 1nzpA3 ARG 323 HB3 -0.02 0.01 0.09 -0.04 1.80 1.84 1nzpA3 ARG 323 HG2 -0.03 0.02 0.08 -0.04 1.67 1.69 1nzpA3 ARG 323 HG3 -0.07 -0.00 0.10 -0.04 1.67 1.66 1nzpA3 ARG 323 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.14 1nzpA3 ARG 323 HD3 -0.02 0.06 0.01 -0.04 3.22 3.22 1nzpA3 LYS 324 H 0.01 0.12 0.30 -0.55 8.42 8.29 1nzpA3 LYS 324 HA 0.01 0.07 0.47 -0.75 4.32 4.11 1nzpA3 LYS 324 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 1nzpA3 LYS 324 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1nzpA3 LYS 324 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1nzpA3 LYS 324 HG3 0.01 0.39 0.17 -0.04 1.46 1.99 1nzpA3 LYS 324 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1nzpA3 LYS 324 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1nzpA3 LYS 324 HE2 0.02 0.03 0.03 -0.04 2.99 3.02 1nzpA3 LYS 324 HE3 0.01 -0.00 0.13 -0.04 2.99 3.09 1nzpA3 LEU 325 H 0.01 0.16 0.08 -0.55 8.37 8.08 1nzpA3 LEU 325 HA 0.01 0.14 0.91 -0.75 4.35 4.66 1nzpA3 LEU 325 HB2 0.01 -0.03 0.15 -0.04 1.64 1.74 1nzpA3 LEU 325 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 1nzpA3 LEU 325 HG 0.00 0.00 -0.30 -0.04 1.64 1.31 1nzpA3 LEU 325 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1nzpA3 LEU 325 HD23 0.00 0.02 -0.09 -0.04 0.89 0.77 1nzpA3 ASP 326 H 0.03 0.13 0.06 -0.55 8.40 8.07 1nzpA3 ASP 326 HA 0.06 0.13 0.65 -0.75 4.63 4.71 1nzpA3 ASP 326 HB2 0.04 0.01 0.06 -0.04 2.71 2.78 1nzpA3 ASP 326 HB3 0.14 -0.03 0.04 -0.04 2.70 2.81 1nzpA3 HIS 327 H 0.14 0.05 0.07 -0.55 8.41 8.13 1nzpA3 HIS 327 HA 0.00 0.04 0.20 -0.75 4.63 4.11 1nzpA3 HIS 327 HB2 -0.00 0.13 -0.38 -0.04 3.26 2.97 1nzpA3 HIS 327 HB3 -0.00 0.02 0.08 -0.04 3.20 3.26 1nzpA3 HIS 327 HD2 0.00 -0.06 -0.03 -0.04 6.97 6.83 1nzpA3 HIS 327 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.71