============================================================================= 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 -9.130 1.090 -42.174 -99.200 -91.000 HIS 14 0.900 -0.863 5.163 -35.142 -99.200 -91.000 TYR 26 0.840 6.984 -5.101 -20.468 -99.200 -91.000 TRP 33 1.040 2.846 -15.189 -14.805 -99.200 -91.000 TRP6 33 1.020 4.598 -16.767 -14.711 -99.200 -91.000 TYR 38 0.840 2.118 -4.478 -21.337 -99.200 -91.000 PHE 48 1.000 -12.684 -3.132 -33.039 -99.200 -91.000 HIS 49 0.900 -10.852 -6.693 -39.835 -99.200 -91.000 TYR 55 0.840 -12.247 6.362 -21.996 -99.200 -91.000 HIS 80 0.900 -2.684 16.174 -26.650 -99.200 -91.000 HIS 86 0.900 -14.972 25.091 -15.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nzpA6 ALA 242 HA 0.01 -0.07 0.16 -0.75 4.34 3.68 1nzpA6 ALA 242 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1nzpA6 GLN 243 H 0.01 0.13 -0.01 -0.55 8.47 8.05 1nzpA6 GLN 243 HA 0.01 0.21 0.98 -0.75 4.36 4.81 1nzpA6 GLN 243 HB2 0.01 -0.01 0.01 -0.04 2.15 2.13 1nzpA6 GLN 243 HB3 0.01 -0.00 0.18 -0.04 2.02 2.17 1nzpA6 GLN 243 HG2 0.01 0.08 0.08 -0.04 2.40 2.54 1nzpA6 GLN 243 HG3 0.01 -0.00 0.06 -0.04 2.39 2.42 1nzpA6 GLN 243 HE21 0.01 -0.04 0.04 -0.04 6.97 6.94 1nzpA6 GLN 243 HE22 0.01 -0.05 0.05 -0.04 7.69 7.65 1nzpA6 PRO 244 HA 0.04 0.05 0.33 -0.51 4.44 4.34 1nzpA6 PRO 244 HB2 0.05 0.02 -0.05 -0.04 2.28 2.25 1nzpA6 PRO 244 HB3 0.05 0.01 0.08 -0.04 2.02 2.11 1nzpA6 PRO 244 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1nzpA6 PRO 244 HG3 0.02 0.02 -0.03 -0.04 2.03 2.00 1nzpA6 PRO 244 HD2 0.02 0.09 0.15 -0.04 3.68 3.90 1nzpA6 PRO 244 HD3 0.02 0.32 -0.31 -0.04 3.65 3.64 1nzpA6 SER 245 H 0.03 0.08 -0.56 -0.55 8.46 7.46 1nzpA6 SER 245 HA 0.03 0.12 0.87 -0.75 4.49 4.75 1nzpA6 SER 245 HB2 0.02 0.00 -0.12 -0.04 3.95 3.81 1nzpA6 SER 245 HB3 0.03 -0.00 -0.06 -0.04 3.93 3.85 1nzpA6 SER 246 H 0.01 0.14 0.09 -0.55 8.46 8.16 1nzpA6 SER 246 HA 0.01 0.16 0.48 -0.75 4.49 4.38 1nzpA6 SER 246 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 1nzpA6 SER 246 HB3 0.01 0.06 0.09 -0.04 3.93 4.06 1nzpA6 GLN 247 H 0.00 -0.19 0.20 -0.55 8.47 7.94 1nzpA6 GLN 247 HA 0.01 0.14 0.40 -0.75 4.36 4.15 1nzpA6 GLN 247 HB2 0.00 -0.02 0.10 -0.04 2.15 2.20 1nzpA6 GLN 247 HB3 0.00 0.21 -0.05 -0.04 2.02 2.14 1nzpA6 GLN 247 HG2 0.00 -0.05 -0.21 -0.04 2.40 2.10 1nzpA6 GLN 247 HG3 0.00 -0.00 -0.19 -0.04 2.39 2.15 1nzpA6 GLN 247 HE21 0.00 -0.00 -0.07 -0.04 6.97 6.86 1nzpA6 GLN 247 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61 1nzpA6 LYS 248 H -0.00 -0.21 0.21 -0.55 8.42 7.87 1nzpA6 LYS 248 HA -0.00 0.24 0.82 -0.75 4.32 4.62 1nzpA6 LYS 248 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 1nzpA6 LYS 248 HB3 -0.00 0.08 0.04 -0.04 1.79 1.86 1nzpA6 LYS 248 HG2 -0.00 -0.01 -0.13 -0.04 1.46 1.28 1nzpA6 LYS 248 HG3 -0.00 -0.07 -0.02 -0.04 1.46 1.33 1nzpA6 LYS 248 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 1nzpA6 LYS 248 HD3 -0.01 0.05 0.00 -0.04 1.68 1.69 1nzpA6 LYS 248 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1nzpA6 LYS 248 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1nzpA6 ALA 249 H -0.01 0.13 0.16 -0.55 8.40 8.13 1nzpA6 ALA 249 HA -0.03 0.11 0.64 -0.75 4.34 4.31 1nzpA6 ALA 249 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1nzpA6 THR 250 H -0.08 0.28 0.28 -0.55 8.28 8.22 1nzpA6 THR 250 HA -0.05 0.09 0.58 -0.75 4.39 4.26 1nzpA6 THR 250 HB -0.03 -0.04 0.17 -0.04 4.32 4.37 1nzpA6 THR 250 HG23 -0.01 0.07 0.08 -0.04 1.22 1.31 1nzpA6 ASN 251 H -0.05 0.06 0.17 -0.55 8.53 8.16 1nzpA6 ASN 251 HA -0.16 0.20 0.51 -0.75 4.76 4.56 1nzpA6 ASN 251 HB2 -0.01 -0.10 0.10 -0.04 2.88 2.82 1nzpA6 ASN 251 HB3 -0.03 -0.03 0.17 -0.04 2.79 2.86 1nzpA6 ASN 251 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.02 1nzpA6 ASN 251 HD22 -0.02 0.06 0.02 -0.04 7.74 7.75 1nzpA6 HIS 252 H -0.00 0.16 0.10 -0.55 8.41 8.11 1nzpA6 HIS 252 HA 0.00 0.28 0.90 -0.75 4.63 5.06 1nzpA6 HIS 252 HB2 0.02 0.09 0.14 -0.04 3.26 3.47 1nzpA6 HIS 252 HB3 0.02 -0.00 0.21 -0.04 3.20 3.39 1nzpA6 HIS 252 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 1nzpA6 HIS 252 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 1nzpA6 ASN 253 H 0.01 0.16 -0.32 -0.55 8.53 7.83 1nzpA6 ASN 253 HA -0.16 -0.01 0.33 -0.75 4.76 4.16 1nzpA6 ASN 253 HB2 -0.02 0.19 0.00 -0.04 2.88 3.01 1nzpA6 ASN 253 HB3 -0.14 -0.01 0.26 -0.04 2.79 2.86 1nzpA6 ASN 253 HD21 0.07 -0.01 0.05 -0.04 7.03 7.09 1nzpA6 ASN 253 HD22 0.07 0.04 0.01 -0.04 7.74 7.82 1nzpA6 LEU 254 H -0.08 0.03 -0.14 -0.55 8.37 7.64 1nzpA6 LEU 254 HA -0.10 0.28 0.82 -0.75 4.35 4.59 1nzpA6 LEU 254 HB2 0.00 -0.05 0.05 -0.04 1.64 1.60 1nzpA6 LEU 254 HB3 0.01 0.09 0.16 -0.04 1.64 1.85 1nzpA6 LEU 254 HG 0.04 0.03 -0.51 -0.04 1.64 1.17 1nzpA6 LEU 254 HD13 0.07 -0.04 0.05 -0.04 0.93 0.96 1nzpA6 LEU 254 HD23 0.09 0.09 -0.06 -0.04 0.89 0.96 1nzpA6 HIS 255 H -0.51 0.16 -0.33 -0.55 8.41 7.19 1nzpA6 HIS 255 HA 0.01 0.10 0.42 -0.75 4.63 4.41 1nzpA6 HIS 255 HB2 0.01 0.05 0.09 -0.04 3.26 3.37 1nzpA6 HIS 255 HB3 0.01 0.00 0.08 -0.04 3.20 3.26 1nzpA6 HIS 255 HD2 0.02 0.03 -0.34 -0.04 6.97 6.64 1nzpA6 HIS 255 HE1 0.02 0.04 0.01 -0.04 7.75 7.78 1nzpA6 ILE 256 H -0.09 0.12 -0.62 -0.55 8.25 7.10 1nzpA6 ILE 256 HA 0.13 0.14 0.40 -0.75 4.18 4.09 1nzpA6 ILE 256 HB 0.00 0.04 -0.10 -0.04 1.89 1.79 1nzpA6 ILE 256 HG12 0.00 0.08 -0.03 -0.04 1.49 1.50 1nzpA6 ILE 256 HG13 -0.11 -0.17 -0.05 -0.04 1.21 0.84 1nzpA6 ILE 256 HG23 0.06 0.02 -0.04 -0.04 0.93 0.92 1nzpA6 ILE 256 HD13 -0.10 -0.01 0.08 -0.04 0.88 0.81 1nzpA6 THR 257 H 0.01 0.31 -0.21 -0.55 8.28 7.85 1nzpA6 THR 257 HA 0.03 0.06 0.35 -0.75 4.39 4.08 1nzpA6 THR 257 HB 0.03 0.03 0.04 -0.04 4.32 4.38 1nzpA6 THR 257 HG23 0.01 0.01 0.04 -0.04 1.22 1.25 1nzpA6 GLU 258 H 0.05 0.18 -0.48 -0.55 8.60 7.81 1nzpA6 GLU 258 HA 0.03 0.09 0.43 -0.75 4.29 4.09 1nzpA6 GLU 258 HB2 0.06 0.20 0.16 -0.04 2.09 2.47 1nzpA6 GLU 258 HB3 0.04 -0.00 0.02 -0.04 1.99 2.00 1nzpA6 GLU 258 HG2 0.03 0.02 0.01 -0.04 2.34 2.37 1nzpA6 GLU 258 HG3 0.05 0.03 0.05 -0.04 2.34 2.43 1nzpA6 LYS 259 H 0.06 0.44 -0.05 -0.55 8.42 8.31 1nzpA6 LYS 259 HA 0.03 0.02 0.40 -0.75 4.32 4.01 1nzpA6 LYS 259 HB2 0.06 0.11 0.17 -0.04 1.87 2.17 1nzpA6 LYS 259 HB3 0.05 0.02 -0.03 -0.04 1.79 1.79 1nzpA6 LYS 259 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 1nzpA6 LYS 259 HG3 0.03 0.09 0.04 -0.04 1.46 1.57 1nzpA6 LYS 259 HD2 0.01 -0.10 0.14 -0.04 1.69 1.70 1nzpA6 LYS 259 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1nzpA6 LYS 259 HE2 0.02 0.07 0.01 -0.04 2.99 3.04 1nzpA6 LYS 259 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 1nzpA6 LEU 260 H 0.06 0.31 -0.68 -0.55 8.37 7.51 1nzpA6 LEU 260 HA 0.14 0.05 0.55 -0.75 4.35 4.33 1nzpA6 LEU 260 HB2 0.06 0.16 0.07 -0.04 1.64 1.89 1nzpA6 LEU 260 HB3 0.07 0.09 -0.01 -0.04 1.64 1.74 1nzpA6 LEU 260 HG 0.17 -0.06 0.09 -0.04 1.64 1.80 1nzpA6 LEU 260 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.90 1nzpA6 LEU 260 HD23 0.00 0.00 -0.04 -0.04 0.89 0.82 1nzpA6 GLU 261 H 0.05 0.45 -0.30 -0.55 8.60 8.25 1nzpA6 GLU 261 HA 0.05 0.08 0.67 -0.75 4.29 4.34 1nzpA6 GLU 261 HB2 0.03 0.17 0.30 -0.04 2.09 2.56 1nzpA6 GLU 261 HB3 0.02 -0.05 0.01 -0.04 1.99 1.93 1nzpA6 GLU 261 HG2 0.04 -0.03 0.02 -0.04 2.34 2.33 1nzpA6 GLU 261 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1nzpA6 VAL 262 H 0.02 0.47 0.01 -0.55 8.24 8.19 1nzpA6 VAL 262 HA -0.02 0.08 0.48 -0.75 4.13 3.92 1nzpA6 VAL 262 HB -0.03 0.02 -0.03 -0.04 2.12 2.04 1nzpA6 VAL 262 HG13 -0.01 0.00 0.01 -0.04 0.97 0.93 1nzpA6 VAL 262 HG23 0.01 0.08 0.06 -0.04 0.95 1.06 1nzpA6 LEU 263 H -0.00 0.24 -0.44 -0.55 8.37 7.62 1nzpA6 LEU 263 HA -0.24 0.10 0.55 -0.75 4.35 4.00 1nzpA6 LEU 263 HB2 0.05 0.21 0.18 -0.04 1.64 2.05 1nzpA6 LEU 263 HB3 -0.07 -0.02 -0.07 -0.04 1.64 1.44 1nzpA6 LEU 263 HG -0.11 -0.01 0.01 -0.04 1.64 1.49 1nzpA6 LEU 263 HD13 0.08 0.00 -0.01 -0.04 0.93 0.95 1nzpA6 LEU 263 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.63 1nzpA6 ALA 264 H 0.02 0.30 -0.31 -0.55 8.40 7.87 1nzpA6 ALA 264 HA 0.09 -0.00 0.45 -0.75 4.34 4.12 1nzpA6 ALA 264 HB3 0.11 0.11 0.14 -0.04 1.41 1.73 1nzpA6 LYS 265 H -0.02 0.47 -0.19 -0.55 8.42 8.12 1nzpA6 LYS 265 HA 0.00 0.04 0.40 -0.75 4.32 4.01 1nzpA6 LYS 265 HB2 -0.00 0.07 0.11 -0.04 1.87 2.01 1nzpA6 LYS 265 HB3 -0.03 0.07 0.06 -0.04 1.79 1.85 1nzpA6 LYS 265 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1nzpA6 LYS 265 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.43 1nzpA6 LYS 265 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 1nzpA6 LYS 265 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 1nzpA6 LYS 265 HE2 -0.03 0.04 -0.17 -0.04 2.99 2.78 1nzpA6 LYS 265 HE3 -0.02 -0.04 -0.13 -0.04 2.99 2.75 1nzpA6 ALA 266 H -0.13 0.23 -0.60 -0.55 8.40 7.35 1nzpA6 ALA 266 HA -0.09 0.05 0.38 -0.75 4.34 3.93 1nzpA6 ALA 266 HB3 -0.26 0.03 0.12 -0.04 1.41 1.26 1nzpA6 TYR 267 H -0.28 0.51 -0.16 -0.55 8.29 7.80 1nzpA6 TYR 267 HA -0.05 0.04 0.41 -0.75 4.56 4.21 1nzpA6 TYR 267 HB2 -0.10 0.19 0.17 -0.04 3.06 3.28 1nzpA6 TYR 267 HB3 -0.06 -0.11 0.10 -0.04 2.98 2.87 1nzpA6 TYR 267 HD2 -0.25 -0.03 -0.03 -0.04 7.15 6.80 1nzpA6 TYR 267 HE2 -0.84 -0.01 -0.07 -0.04 6.85 5.88 1nzpA6 SER 268 H 0.06 0.39 -0.41 -0.55 8.46 7.95 1nzpA6 SER 268 HA 0.06 -0.07 0.30 -0.75 4.49 4.02 1nzpA6 SER 268 HB2 0.03 0.08 0.17 -0.04 3.95 4.18 1nzpA6 SER 268 HB3 0.02 0.07 -0.03 -0.04 3.93 3.95 1nzpA6 VAL 269 H 0.01 0.40 -0.39 -0.55 8.24 7.72 1nzpA6 VAL 269 HA 0.01 0.07 0.54 -0.75 4.13 4.00 1nzpA6 VAL 269 HB -0.01 0.10 0.06 -0.04 2.12 2.23 1nzpA6 VAL 269 HG13 -0.00 -0.02 0.08 -0.04 0.97 0.98 1nzpA6 VAL 269 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 1nzpA6 GLN 270 H 0.05 0.21 -0.38 -0.55 8.47 7.80 1nzpA6 GLN 270 HA 0.03 0.13 0.69 -0.75 4.36 4.46 1nzpA6 GLN 270 HB2 0.05 -0.02 0.07 -0.04 2.15 2.21 1nzpA6 GLN 270 HB3 0.09 0.04 0.15 -0.04 2.02 2.26 1nzpA6 GLN 270 HG2 0.14 -0.08 -0.03 -0.04 2.40 2.38 1nzpA6 GLN 270 HG3 0.06 0.03 -0.58 -0.04 2.39 1.86 1nzpA6 GLN 270 HE21 0.04 0.04 0.01 -0.04 6.97 7.01 1nzpA6 GLN 270 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.65 1nzpA6 GLY 271 H 0.06 0.27 -0.12 -0.55 8.43 8.10 1nzpA6 GLY 271 HA2 0.06 0.05 0.24 -0.51 4.01 3.85 1nzpA6 GLY 271 HA3 0.05 0.20 0.88 -0.51 4.01 4.63 1nzpA6 ASP 272 H 0.09 0.55 0.07 -0.55 8.40 8.56 1nzpA6 ASP 272 HA 0.11 0.19 0.96 -0.75 4.63 5.14 1nzpA6 ASP 272 HB2 0.07 0.13 0.11 -0.04 2.71 2.98 1nzpA6 ASP 272 HB3 -0.04 -0.23 0.16 -0.04 2.70 2.55 1nzpA6 LYS 273 H 0.21 0.33 -0.05 -0.55 8.42 8.36 1nzpA6 LYS 273 HA 0.03 0.15 0.41 -0.75 4.32 4.16 1nzpA6 LYS 273 HB2 0.09 0.07 0.07 -0.04 1.87 2.05 1nzpA6 LYS 273 HB3 -0.07 0.01 -0.00 -0.04 1.79 1.69 1nzpA6 LYS 273 HG2 -0.20 0.03 -0.02 -0.04 1.46 1.22 1nzpA6 LYS 273 HG3 -0.12 -0.01 0.05 -0.04 1.46 1.34 1nzpA6 LYS 273 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 1nzpA6 LYS 273 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1nzpA6 LYS 273 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1nzpA6 LYS 273 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.95 1nzpA6 TRP 274 H 0.52 0.10 -0.07 -0.55 7.97 7.98 1nzpA6 TRP 274 HA 0.00 0.16 0.48 -0.75 4.62 4.51 1nzpA6 TRP 274 HB2 -0.02 -0.02 0.13 -0.04 3.23 3.28 1nzpA6 TRP 274 HB3 -0.01 0.06 -0.04 -0.04 3.23 3.19 1nzpA6 TRP 274 HD1 0.00 0.01 0.01 -0.04 7.22 7.19 1nzpA6 TRP 274 HE1 0.00 0.03 -0.00 -0.04 10.20 10.19 1nzpA6 TRP 274 HE3 -0.01 -0.13 0.07 -0.04 7.59 7.48 1nzpA6 TRP 274 HZ2 0.00 0.03 -0.00 -0.04 7.44 7.42 1nzpA6 TRP 274 HZ3 0.00 0.03 0.02 -0.04 7.13 7.14 1nzpA6 TRP 274 HH2 0.00 0.03 0.00 -0.04 7.19 7.18 1nzpA6 ARG 275 H 0.15 0.07 -0.16 -0.55 8.46 7.98 1nzpA6 ARG 275 HA 0.06 0.09 0.42 -0.75 4.34 4.15 1nzpA6 ARG 275 HB2 -0.17 -0.04 0.11 -0.04 1.90 1.76 1nzpA6 ARG 275 HB3 -0.66 0.08 -0.05 -0.04 1.80 1.12 1nzpA6 ARG 275 HG2 -0.05 -0.02 0.03 -0.04 1.67 1.59 1nzpA6 ARG 275 HG3 -0.19 0.04 0.02 -0.04 1.67 1.50 1nzpA6 ARG 275 HD2 -0.36 -0.02 -0.00 -0.04 3.22 2.79 1nzpA6 ARG 275 HD3 -0.06 0.01 0.00 -0.04 3.22 3.13 1nzpA6 ALA 276 H 0.03 0.43 -0.24 -0.55 8.40 8.07 1nzpA6 ALA 276 HA 0.13 0.01 0.47 -0.75 4.34 4.20 1nzpA6 ALA 276 HB3 0.09 0.07 0.09 -0.04 1.41 1.62 1nzpA6 LEU 277 H 0.05 0.17 -0.73 -0.55 8.37 7.31 1nzpA6 LEU 277 HA 0.01 0.07 0.52 -0.75 4.35 4.20 1nzpA6 LEU 277 HB2 -0.12 -0.02 0.11 -0.04 1.64 1.57 1nzpA6 LEU 277 HB3 -0.08 0.14 0.31 -0.04 1.64 1.97 1nzpA6 LEU 277 HG -0.00 0.02 -0.36 -0.04 1.64 1.26 1nzpA6 LEU 277 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1nzpA6 LEU 277 HD23 -0.18 -0.02 0.03 -0.04 0.89 0.69 1nzpA6 GLY 278 H 0.11 0.44 0.00 -0.55 8.43 8.43 1nzpA6 GLY 278 HA2 0.05 0.07 0.45 -0.51 4.01 4.07 1nzpA6 GLY 278 HA3 0.10 0.05 0.34 -0.51 4.01 3.99 1nzpA6 TYR 279 H 0.36 0.41 -0.20 -0.55 8.29 8.31 1nzpA6 TYR 279 HA 0.05 0.02 0.42 -0.75 4.56 4.30 1nzpA6 TYR 279 HB2 0.13 0.07 0.14 -0.04 3.06 3.36 1nzpA6 TYR 279 HB3 0.10 0.07 0.01 -0.04 2.98 3.12 1nzpA6 TYR 279 HD2 0.08 0.10 0.05 -0.04 7.15 7.34 1nzpA6 TYR 279 HE2 0.07 -0.01 -0.02 -0.04 6.85 6.84 1nzpA6 ALA 280 H 0.16 0.37 -0.30 -0.55 8.40 8.08 1nzpA6 ALA 280 HA 0.09 0.02 0.43 -0.75 4.34 4.12 1nzpA6 ALA 280 HB3 0.05 0.08 0.11 -0.04 1.41 1.62 1nzpA6 LYS 281 H 0.05 0.33 -0.41 -0.55 8.42 7.84 1nzpA6 LYS 281 HA 0.02 0.03 0.41 -0.75 4.32 4.02 1nzpA6 LYS 281 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 1nzpA6 LYS 281 HB3 0.02 0.20 0.19 -0.04 1.79 2.15 1nzpA6 LYS 281 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1nzpA6 LYS 281 HG3 0.01 -0.00 -0.05 -0.04 1.46 1.37 1nzpA6 LYS 281 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1nzpA6 LYS 281 HD3 0.01 -0.02 0.07 -0.04 1.68 1.70 1nzpA6 LYS 281 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1nzpA6 LYS 281 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1nzpA6 ALA 282 H 0.01 0.38 -0.22 -0.55 8.40 8.02 1nzpA6 ALA 282 HA -0.01 0.07 0.32 -0.75 4.34 3.97 1nzpA6 ALA 282 HB3 -0.05 0.04 0.08 -0.04 1.41 1.44 1nzpA6 ILE 283 H 0.03 0.41 -0.17 -0.55 8.25 7.97 1nzpA6 ILE 283 HA 0.03 -0.03 0.35 -0.75 4.18 3.78 1nzpA6 ILE 283 HB 0.04 0.15 0.06 -0.04 1.89 2.10 1nzpA6 ILE 283 HG12 0.06 -0.06 -0.06 -0.04 1.49 1.39 1nzpA6 ILE 283 HG13 0.06 0.14 0.11 -0.04 1.21 1.48 1nzpA6 ILE 283 HG23 0.04 -0.00 0.01 -0.04 0.93 0.94 1nzpA6 ILE 283 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.72 1nzpA6 ASN 284 H 0.03 0.39 -0.51 -0.55 8.53 7.90 1nzpA6 ASN 284 HA 0.04 0.00 0.42 -0.75 4.76 4.46 1nzpA6 ASN 284 HB2 0.02 -0.01 0.12 -0.04 2.88 2.97 1nzpA6 ASN 284 HB3 0.02 0.31 0.20 -0.04 2.79 3.27 1nzpA6 ASN 284 HD21 0.02 -0.02 0.05 -0.04 7.03 7.05 1nzpA6 ASN 284 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 1nzpA6 ALA 285 H 0.03 0.39 -0.21 -0.55 8.40 8.06 1nzpA6 ALA 285 HA 0.06 0.10 0.47 -0.75 4.34 4.21 1nzpA6 ALA 285 HB3 0.02 0.03 -0.03 -0.04 1.41 1.38 1nzpA6 LEU 286 H 0.03 0.37 -0.17 -0.55 8.37 8.06 1nzpA6 LEU 286 HA 0.08 0.08 0.49 -0.75 4.35 4.24 1nzpA6 LEU 286 HB2 0.03 0.01 -0.03 -0.04 1.64 1.61 1nzpA6 LEU 286 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 1nzpA6 LEU 286 HG 0.01 0.24 0.12 -0.04 1.64 1.97 1nzpA6 LEU 286 HD13 -0.00 -0.05 -0.11 -0.04 0.93 0.73 1nzpA6 LEU 286 HD23 -0.05 -0.04 -0.10 -0.04 0.89 0.66 1nzpA6 LYS 287 H 0.07 0.28 -0.48 -0.55 8.42 7.74 1nzpA6 LYS 287 HA 0.07 -0.00 0.44 -0.75 4.32 4.07 1nzpA6 LYS 287 HB2 0.05 0.15 0.25 -0.04 1.87 2.28 1nzpA6 LYS 287 HB3 0.06 0.01 0.02 -0.04 1.79 1.84 1nzpA6 LYS 287 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.40 1nzpA6 LYS 287 HG3 0.04 -0.03 0.07 -0.04 1.46 1.49 1nzpA6 LYS 287 HD2 0.04 0.12 -0.10 -0.04 1.69 1.71 1nzpA6 LYS 287 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.54 1nzpA6 LYS 287 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 1nzpA6 LYS 287 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1nzpA6 SER 288 H 0.11 0.36 -0.22 -0.55 8.46 8.16 1nzpA6 SER 288 HA 0.13 0.07 0.55 -0.75 4.49 4.49 1nzpA6 SER 288 HB2 0.06 0.12 0.14 -0.04 3.95 4.23 1nzpA6 SER 288 HB3 0.02 -0.04 0.10 -0.04 3.93 3.97 1nzpA6 PHE 289 H 0.25 0.22 -0.92 -0.55 8.34 7.34 1nzpA6 PHE 289 HA 0.04 0.01 0.84 -0.75 4.62 4.75 1nzpA6 PHE 289 HB2 0.03 0.09 0.12 -0.04 3.15 3.34 1nzpA6 PHE 289 HB3 0.04 0.06 0.05 -0.04 3.06 3.16 1nzpA6 PHE 289 HD2 0.00 0.20 -0.11 -0.04 7.28 7.33 1nzpA6 PHE 289 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 1nzpA6 PHE 289 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.17 1nzpA6 HIS 290 H -0.11 0.06 0.17 -0.55 8.41 7.98 1nzpA6 HIS 290 HA 0.07 0.17 0.73 -0.75 4.63 4.85 1nzpA6 HIS 290 HB2 -0.10 -0.07 0.14 -0.04 3.26 3.19 1nzpA6 HIS 290 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.13 1nzpA6 HIS 290 HD2 -0.02 -0.04 -0.00 -0.04 6.97 6.86 1nzpA6 HIS 290 HE1 -0.01 0.03 -0.08 -0.04 7.75 7.64 1nzpA6 LYS 291 H -0.03 -0.05 0.12 -0.55 8.42 7.91 1nzpA6 LYS 291 HA -0.09 0.03 0.40 -0.75 4.32 3.91 1nzpA6 LYS 291 HB2 -0.02 -0.09 0.16 -0.04 1.87 1.88 1nzpA6 LYS 291 HB3 0.26 0.12 -0.02 -0.04 1.79 2.11 1nzpA6 LYS 291 HG2 -0.00 0.04 0.06 -0.04 1.46 1.52 1nzpA6 LYS 291 HG3 -0.06 -0.04 0.07 -0.04 1.46 1.39 1nzpA6 LYS 291 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 1nzpA6 LYS 291 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1nzpA6 LYS 291 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.91 1nzpA6 LYS 291 HE3 -0.11 -0.02 0.05 -0.04 2.99 2.87 1nzpA6 PRO 292 HA 0.06 0.26 0.45 -0.51 4.44 4.69 1nzpA6 PRO 292 HB2 0.02 0.00 0.00 -0.04 2.28 2.27 1nzpA6 PRO 292 HB3 0.06 0.14 0.13 -0.04 2.02 2.31 1nzpA6 PRO 292 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 1nzpA6 PRO 292 HG3 -0.02 0.02 0.14 -0.04 2.03 2.13 1nzpA6 PRO 292 HD2 -0.03 0.04 0.13 -0.04 3.68 3.79 1nzpA6 PRO 292 HD3 -0.23 0.09 0.24 -0.04 3.65 3.70 1nzpA6 VAL 293 H -0.01 0.23 0.20 -0.55 8.24 8.12 1nzpA6 VAL 293 HA -0.04 0.14 0.93 -0.75 4.13 4.41 1nzpA6 VAL 293 HB -0.05 0.05 0.08 -0.04 2.12 2.17 1nzpA6 VAL 293 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.76 1nzpA6 VAL 293 HG23 -0.12 0.05 -0.15 -0.04 0.95 0.69 1nzpA6 THR 294 H -0.01 -0.02 0.20 -0.55 8.28 7.90 1nzpA6 THR 294 HA 0.01 0.27 0.94 -0.75 4.39 4.85 1nzpA6 THR 294 HB 0.02 0.03 0.03 -0.04 4.32 4.36 1nzpA6 THR 294 HG23 0.01 0.04 -0.18 -0.04 1.22 1.05 1nzpA6 SER 295 H 0.01 -0.01 0.23 -0.55 8.46 8.15 1nzpA6 SER 295 HA 0.08 0.28 0.52 -0.75 4.49 4.61 1nzpA6 SER 295 HB2 0.24 -0.11 0.23 -0.04 3.95 4.27 1nzpA6 SER 295 HB3 0.08 0.27 -0.10 -0.04 3.93 4.14 1nzpA6 TYR 296 H 0.48 0.24 0.16 -0.55 8.29 8.63 1nzpA6 TYR 296 HA -0.04 0.18 0.56 -0.75 4.56 4.52 1nzpA6 TYR 296 HB2 -0.02 -0.05 -0.09 -0.04 3.06 2.86 1nzpA6 TYR 296 HB3 -0.01 0.08 0.04 -0.04 2.98 3.05 1nzpA6 TYR 296 HD2 -0.01 -0.10 0.04 -0.04 7.15 7.04 1nzpA6 TYR 296 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.83 1nzpA6 GLN 297 H -0.09 0.07 -0.11 -0.55 8.47 7.80 1nzpA6 GLN 297 HA -0.56 0.12 0.35 -0.75 4.36 3.52 1nzpA6 GLN 297 HB2 -0.15 -0.03 0.09 -0.04 2.15 2.02 1nzpA6 GLN 297 HB3 -0.12 0.07 -0.07 -0.04 2.02 1.87 1nzpA6 GLN 297 HG2 -0.23 0.04 -0.00 -0.04 2.40 2.17 1nzpA6 GLN 297 HG3 -0.32 0.00 0.01 -0.04 2.39 2.05 1nzpA6 GLN 297 HE21 -0.08 0.01 -0.06 -0.04 6.97 6.80 1nzpA6 GLN 297 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.61 1nzpA6 GLU 298 H -0.08 0.04 -0.25 -0.55 8.60 7.77 1nzpA6 GLU 298 HA -0.06 0.12 0.32 -0.75 4.29 3.91 1nzpA6 GLU 298 HB2 -0.09 0.16 0.03 -0.04 2.09 2.15 1nzpA6 GLU 298 HB3 -0.04 -0.06 0.11 -0.04 1.99 1.96 1nzpA6 GLU 298 HG2 -0.06 -0.43 0.20 -0.04 2.34 2.02 1nzpA6 GLU 298 HG3 -0.08 0.02 0.11 -0.04 2.34 2.35 1nzpA6 ALA 299 H -0.11 0.14 -0.36 -0.55 8.40 7.52 1nzpA6 ALA 299 HA -0.20 0.12 0.43 -0.75 4.34 3.93 1nzpA6 ALA 299 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 1nzpA6 CYS 300 H -0.15 0.32 -0.35 -0.55 8.50 7.77 1nzpA6 CYS 300 HA -0.08 -0.01 0.34 -0.75 4.58 4.08 1nzpA6 CYS 300 HB2 -0.25 -0.01 0.05 -0.04 2.97 2.72 1nzpA6 CYS 300 HB3 -0.20 0.14 0.09 -0.04 2.97 2.95 1nzpA6 SER 301 H -0.09 0.30 -0.60 -0.55 8.46 7.52 1nzpA6 SER 301 HA -0.03 0.12 0.72 -0.75 4.49 4.54 1nzpA6 SER 301 HB2 -0.00 0.09 0.02 -0.04 3.95 4.02 1nzpA6 SER 301 HB3 -0.01 -0.06 0.10 -0.04 3.93 3.92 1nzpA6 ILE 302 H -0.06 0.21 -0.40 -0.55 8.25 7.45 1nzpA6 ILE 302 HA 0.10 0.15 0.62 -0.75 4.18 4.30 1nzpA6 ILE 302 HB -0.08 -0.02 0.10 -0.04 1.89 1.85 1nzpA6 ILE 302 HG12 -0.23 0.02 -0.06 -0.04 1.49 1.18 1nzpA6 ILE 302 HG13 -0.20 0.17 0.17 -0.04 1.21 1.30 1nzpA6 ILE 302 HG23 0.10 0.01 -0.20 -0.04 0.93 0.80 1nzpA6 ILE 302 HD13 -0.73 -0.04 -0.12 -0.04 0.88 -0.05 1nzpA6 PRO 303 HA 0.01 0.02 0.37 -0.51 4.44 4.33 1nzpA6 PRO 303 HB2 0.03 0.02 0.20 -0.04 2.28 2.49 1nzpA6 PRO 303 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 1nzpA6 PRO 303 HG2 0.03 0.02 0.12 -0.04 2.03 2.17 1nzpA6 PRO 303 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 1nzpA6 PRO 303 HD2 0.11 0.10 0.20 -0.04 3.68 4.05 1nzpA6 PRO 303 HD3 0.09 0.29 0.34 -0.04 3.65 4.33 1nzpA6 GLY 304 H 0.00 0.24 0.26 -0.55 8.43 8.38 1nzpA6 GLY 304 HA2 0.00 -0.04 0.35 -0.51 4.01 3.82 1nzpA6 GLY 304 HA3 0.01 0.19 0.80 -0.51 4.01 4.49 1nzpA6 ILE 305 H -0.01 0.47 0.03 -0.55 8.25 8.19 1nzpA6 ILE 305 HA -0.03 0.09 0.73 -0.75 4.18 4.22 1nzpA6 ILE 305 HB -0.04 0.18 0.09 -0.04 1.89 2.08 1nzpA6 ILE 305 HG12 -0.03 -0.06 -0.12 -0.04 1.49 1.24 1nzpA6 ILE 305 HG13 -0.04 0.27 0.02 -0.04 1.21 1.42 1nzpA6 ILE 305 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1nzpA6 ILE 305 HD13 -0.09 -0.03 0.01 -0.04 0.88 0.73 1nzpA6 GLY 306 H -0.03 0.10 0.14 -0.55 8.43 8.10 1nzpA6 GLY 306 HA2 -0.02 0.30 0.53 -0.51 4.01 4.30 1nzpA6 GLY 306 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.84 1nzpA6 LYS 307 H -0.00 0.23 0.19 -0.55 8.42 8.28 1nzpA6 LYS 307 HA 0.02 0.17 0.54 -0.75 4.32 4.29 1nzpA6 LYS 307 HB2 0.02 -0.02 0.20 -0.04 1.87 2.02 1nzpA6 LYS 307 HB3 0.05 0.05 0.01 -0.04 1.79 1.85 1nzpA6 LYS 307 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 1nzpA6 LYS 307 HG3 0.00 0.05 0.06 -0.04 1.46 1.54 1nzpA6 LYS 307 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 1nzpA6 LYS 307 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 1nzpA6 LYS 307 HE2 0.15 -0.01 -0.01 -0.04 2.99 3.08 1nzpA6 LYS 307 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.91 1nzpA6 ARG 308 H 0.01 0.13 0.05 -0.55 8.46 8.10 1nzpA6 ARG 308 HA 0.02 0.14 0.42 -0.75 4.34 4.17 1nzpA6 ARG 308 HB2 0.01 0.03 0.13 -0.04 1.90 2.02 1nzpA6 ARG 308 HB3 -0.00 0.01 0.03 -0.04 1.80 1.79 1nzpA6 ARG 308 HG2 0.00 0.02 -0.08 -0.04 1.67 1.58 1nzpA6 ARG 308 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 1nzpA6 ARG 308 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 1nzpA6 ARG 308 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 1nzpA6 MET 309 H -0.01 0.05 -0.29 -0.55 8.47 7.67 1nzpA6 MET 309 HA -0.04 0.12 0.44 -0.75 4.52 4.28 1nzpA6 MET 309 HB2 -0.04 -0.03 0.06 -0.04 2.15 2.10 1nzpA6 MET 309 HB3 -0.04 0.06 -0.05 -0.04 2.03 1.96 1nzpA6 MET 309 HG2 -0.09 0.10 0.02 -0.04 2.63 2.62 1nzpA6 MET 309 HG3 -0.10 -0.00 0.04 -0.04 2.56 2.45 1nzpA6 MET 309 HE3 -0.05 0.00 -0.04 -0.04 2.10 1.97 1nzpA6 ALA 310 H 0.02 0.25 -0.48 -0.55 8.40 7.65 1nzpA6 ALA 310 HA 0.03 0.03 0.39 -0.75 4.34 4.03 1nzpA6 ALA 310 HB3 0.12 0.02 0.14 -0.04 1.41 1.65 1nzpA6 GLU 311 H 0.07 0.40 -0.30 -0.55 8.60 8.22 1nzpA6 GLU 311 HA 0.01 0.03 0.48 -0.75 4.29 4.06 1nzpA6 GLU 311 HB2 0.01 0.13 0.06 -0.04 2.09 2.25 1nzpA6 GLU 311 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 1nzpA6 GLU 311 HG2 0.09 -0.08 0.03 -0.04 2.34 2.34 1nzpA6 GLU 311 HG3 0.05 0.09 0.10 -0.04 2.34 2.54 1nzpA6 LYS 312 H 0.01 0.24 -0.35 -0.55 8.42 7.77 1nzpA6 LYS 312 HA 0.01 0.05 0.44 -0.75 4.32 4.07 1nzpA6 LYS 312 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 1nzpA6 LYS 312 HB3 -0.03 0.14 0.17 -0.04 1.79 2.02 1nzpA6 LYS 312 HG2 -0.07 -0.01 -0.02 -0.04 1.46 1.32 1nzpA6 LYS 312 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.33 1nzpA6 LYS 312 HD2 0.07 0.01 0.00 -0.04 1.69 1.73 1nzpA6 LYS 312 HD3 0.03 -0.01 0.04 -0.04 1.68 1.71 1nzpA6 LYS 312 HE2 0.06 0.01 -0.02 -0.04 2.99 2.99 1nzpA6 LYS 312 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.92 1nzpA6 ILE 313 H 0.01 0.54 -0.16 -0.55 8.25 8.10 1nzpA6 ILE 313 HA 0.02 0.05 0.39 -0.75 4.18 3.87 1nzpA6 ILE 313 HB 0.02 0.09 0.04 -0.04 1.89 2.00 1nzpA6 ILE 313 HG12 -0.02 -0.03 -0.04 -0.04 1.49 1.36 1nzpA6 ILE 313 HG13 -0.01 0.28 0.07 -0.04 1.21 1.52 1nzpA6 ILE 313 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1nzpA6 ILE 313 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 1nzpA6 ILE 314 H 0.03 0.29 -0.36 -0.55 8.25 7.66 1nzpA6 ILE 314 HA 0.04 0.06 0.37 -0.75 4.18 3.90 1nzpA6 ILE 314 HB -0.01 0.15 0.12 -0.04 1.89 2.12 1nzpA6 ILE 314 HG12 0.08 0.31 0.12 -0.04 1.49 1.95 1nzpA6 ILE 314 HG13 -0.02 -0.09 0.03 -0.04 1.21 1.09 1nzpA6 ILE 314 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1nzpA6 ILE 314 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.74 1nzpA6 GLU 315 H 0.02 0.37 -0.32 -0.55 8.60 8.12 1nzpA6 GLU 315 HA 0.01 0.04 0.43 -0.75 4.29 4.02 1nzpA6 GLU 315 HB2 0.01 0.12 0.19 -0.04 2.09 2.37 1nzpA6 GLU 315 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 1nzpA6 GLU 315 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1nzpA6 GLU 315 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1nzpA6 ILE 316 H 0.03 0.45 -0.11 -0.55 8.25 8.08 1nzpA6 ILE 316 HA 0.04 0.03 0.34 -0.75 4.18 3.83 1nzpA6 ILE 316 HB 0.05 0.07 0.02 -0.04 1.89 1.99 1nzpA6 ILE 316 HG12 0.06 -0.05 -0.00 -0.04 1.49 1.46 1nzpA6 ILE 316 HG13 0.04 0.18 0.13 -0.04 1.21 1.52 1nzpA6 ILE 316 HG23 0.06 -0.02 -0.00 -0.04 0.93 0.92 1nzpA6 ILE 316 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.73 1nzpA6 LEU 317 H 0.05 0.17 -0.76 -0.55 8.37 7.28 1nzpA6 LEU 317 HA 0.11 0.02 0.47 -0.75 4.35 4.19 1nzpA6 LEU 317 HB2 0.06 0.20 0.18 -0.04 1.64 2.04 1nzpA6 LEU 317 HB3 0.08 -0.09 0.02 -0.04 1.64 1.61 1nzpA6 LEU 317 HG 0.07 0.04 -0.02 -0.04 1.64 1.69 1nzpA6 LEU 317 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.74 1nzpA6 LEU 317 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.95 1nzpA6 GLU 318 H 0.05 0.43 -0.07 -0.55 8.60 8.47 1nzpA6 GLU 318 HA 0.05 -0.01 0.31 -0.75 4.29 3.90 1nzpA6 GLU 318 HB2 0.03 0.14 -0.56 -0.04 2.09 1.65 1nzpA6 GLU 318 HB3 0.04 -0.08 0.15 -0.04 1.99 2.05 1nzpA6 GLU 318 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.31 1nzpA6 GLU 318 HG3 0.01 0.14 -0.04 -0.04 2.34 2.41 1nzpA6 SER 319 H 0.09 0.04 -0.88 -0.55 8.46 7.16 1nzpA6 SER 319 HA 0.11 0.13 0.93 -0.75 4.49 4.90 1nzpA6 SER 319 HB2 0.06 0.13 -0.06 -0.04 3.95 4.03 1nzpA6 SER 319 HB3 0.07 -0.01 -0.04 -0.04 3.93 3.91 1nzpA6 GLY 320 H -0.14 0.17 0.14 -0.55 8.43 8.06 1nzpA6 GLY 320 HA2 -0.11 0.03 0.34 -0.51 4.01 3.77 1nzpA6 GLY 320 HA3 -0.03 0.19 0.53 -0.51 4.01 4.19 1nzpA6 HIS 321 H -0.44 0.11 -0.20 -0.55 8.41 7.34 1nzpA6 HIS 321 HA -0.02 0.15 0.41 -0.75 4.63 4.41 1nzpA6 HIS 321 HB2 -0.01 -0.00 0.11 -0.04 3.26 3.32 1nzpA6 HIS 321 HB3 -0.01 0.06 -0.09 -0.04 3.20 3.11 1nzpA6 HIS 321 HD2 -0.00 -0.01 -0.17 -0.04 6.97 6.74 1nzpA6 HIS 321 HE1 0.00 0.06 0.08 -0.04 7.75 7.85 1nzpA6 LEU 322 H -0.18 -0.02 -0.85 -0.55 8.37 6.77 1nzpA6 LEU 322 HA -0.01 0.14 0.54 -0.75 4.35 4.27 1nzpA6 LEU 322 HB2 -0.15 -0.10 0.06 -0.04 1.64 1.41 1nzpA6 LEU 322 HB3 -0.05 0.03 0.19 -0.04 1.64 1.76 1nzpA6 LEU 322 HG -0.02 0.06 0.02 -0.04 1.64 1.66 1nzpA6 LEU 322 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1nzpA6 LEU 322 HD23 -0.02 0.00 0.00 -0.04 0.89 0.83 1nzpA6 ARG 323 H 0.02 0.47 -0.13 -0.55 8.46 8.26 1nzpA6 ARG 323 HA -0.01 0.12 0.60 -0.75 4.34 4.29 1nzpA6 ARG 323 HB2 -0.01 0.04 -0.02 -0.04 1.90 1.86 1nzpA6 ARG 323 HB3 -0.01 -0.01 -0.12 -0.04 1.80 1.62 1nzpA6 ARG 323 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.62 1nzpA6 ARG 323 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 1nzpA6 ARG 323 HD2 -0.08 -0.04 -0.00 -0.04 3.22 3.06 1nzpA6 ARG 323 HD3 -0.08 0.01 -0.02 -0.04 3.22 3.09 1nzpA6 LYS 324 H -0.01 0.14 0.11 -0.55 8.42 8.10 1nzpA6 LYS 324 HA -0.01 0.18 0.89 -0.75 4.32 4.62 1nzpA6 LYS 324 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.92 1nzpA6 LYS 324 HB3 -0.04 0.01 -0.07 -0.04 1.79 1.66 1nzpA6 LYS 324 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.37 1nzpA6 LYS 324 HG3 -0.01 0.08 -0.20 -0.04 1.46 1.29 1nzpA6 LYS 324 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1nzpA6 LYS 324 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1nzpA6 LYS 324 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1nzpA6 LYS 324 HE3 -0.01 0.09 -0.12 -0.04 2.99 2.91 1nzpA6 LEU 325 H -0.02 0.22 0.09 -0.55 8.37 8.11 1nzpA6 LEU 325 HA -0.03 0.08 0.76 -0.75 4.35 4.40 1nzpA6 LEU 325 HB2 0.01 0.00 0.10 -0.04 1.64 1.71 1nzpA6 LEU 325 HB3 0.01 0.04 -0.03 -0.04 1.64 1.63 1nzpA6 LEU 325 HG -0.01 0.03 0.02 -0.04 1.64 1.64 1nzpA6 LEU 325 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1nzpA6 LEU 325 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1nzpA6 ASP 326 H -0.07 0.13 0.17 -0.55 8.40 8.08 1nzpA6 ASP 326 HA -0.36 0.09 0.56 -0.75 4.63 4.16 1nzpA6 ASP 326 HB2 -0.07 -0.01 0.12 -0.04 2.71 2.71 1nzpA6 ASP 326 HB3 -0.07 0.07 -0.06 -0.04 2.70 2.60 1nzpA6 HIS 327 H -0.44 0.11 0.07 -0.55 8.41 7.61 1nzpA6 HIS 327 HA 0.00 0.23 0.58 -0.75 4.63 4.69 1nzpA6 HIS 327 HB2 0.00 0.00 0.08 -0.04 3.26 3.31 1nzpA6 HIS 327 HB3 0.00 0.03 0.05 -0.04 3.20 3.24 1nzpA6 HIS 327 HD2 0.00 0.04 -0.18 -0.04 6.97 6.79 1nzpA6 HIS 327 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71