============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 8 0.840 17.190 0.138 -44.003 -99.200 -91.000 HIS 9 0.900 16.707 5.434 -41.212 -99.200 -91.000 TYR 29 0.840 8.900 -18.386 -16.890 -99.200 -91.000 TYR 35 0.840 6.766 -12.243 -4.676 -99.200 -91.000 HIS 44 0.900 10.282 -23.986 3.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z5iC1 GLY 233 HA2 -0.01 0.06 0.15 -0.51 4.01 3.71 2z5iC1 GLY 233 HA3 -0.01 -0.06 0.25 -0.51 4.01 3.68 2z5iC1 GLU 234 H -0.00 0.17 0.12 -0.55 8.60 8.33 2z5iC1 GLU 234 HA 0.00 0.08 0.27 -0.75 4.29 3.88 2z5iC1 GLU 234 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 2z5iC1 GLU 234 HB3 0.00 -0.02 0.15 -0.04 1.99 2.08 2z5iC1 GLU 234 HG2 0.01 0.04 -0.01 -0.04 2.34 2.33 2z5iC1 GLU 234 HG3 0.01 -0.01 -0.19 -0.04 2.34 2.10 2z5iC1 LEU 235 H -0.01 0.11 -0.05 -0.55 8.37 7.88 2z5iC1 LEU 235 HA -0.01 0.09 0.48 -0.75 4.35 4.15 2z5iC1 LEU 235 HB2 -0.00 0.02 0.10 -0.04 1.64 1.71 2z5iC1 LEU 235 HB3 -0.01 0.01 0.10 -0.04 1.64 1.70 2z5iC1 LEU 235 HG -0.01 0.02 -0.16 -0.04 1.64 1.45 2z5iC1 LEU 235 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2z5iC1 LEU 235 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 2z5iC1 LEU 236 H -0.02 0.15 -0.14 -0.55 8.37 7.81 2z5iC1 LEU 236 HA -0.02 0.02 0.43 -0.75 4.35 4.03 2z5iC1 LEU 236 HB2 -0.03 0.09 0.10 -0.04 1.64 1.76 2z5iC1 LEU 236 HB3 -0.06 0.06 -0.07 -0.04 1.64 1.53 2z5iC1 LEU 236 HG -0.05 0.01 -0.00 -0.04 1.64 1.55 2z5iC1 LEU 236 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 2z5iC1 LEU 236 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2z5iC1 SER 237 H -0.06 0.63 -0.07 -0.55 8.46 8.41 2z5iC1 SER 237 HA -0.17 0.03 0.57 -0.75 4.49 4.16 2z5iC1 SER 237 HB2 -0.05 0.05 0.07 -0.04 3.95 3.97 2z5iC1 SER 237 HB3 -0.13 -0.04 0.00 -0.04 3.93 3.72 2z5iC1 LYS 238 H -0.07 0.61 -0.03 -0.55 8.42 8.38 2z5iC1 LYS 238 HA -0.02 0.00 0.58 -0.75 4.32 4.13 2z5iC1 LYS 238 HB2 0.01 0.04 0.17 -0.04 1.87 2.05 2z5iC1 LYS 238 HB3 -0.01 0.11 0.23 -0.04 1.79 2.08 2z5iC1 LYS 238 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 2z5iC1 LYS 238 HG3 0.01 -0.02 -0.21 -0.04 1.46 1.20 2z5iC1 LYS 238 HD2 0.07 -0.05 0.11 -0.04 1.69 1.78 2z5iC1 LYS 238 HD3 0.05 0.01 0.04 -0.04 1.68 1.73 2z5iC1 LYS 238 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 2z5iC1 LYS 238 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 2z5iC1 ASN 239 H -0.02 0.62 -0.03 -0.55 8.53 8.56 2z5iC1 ASN 239 HA 0.01 -0.00 0.47 -0.75 4.76 4.48 2z5iC1 ASN 239 HB2 0.01 0.12 0.18 -0.04 2.88 3.15 2z5iC1 ASN 239 HB3 0.02 -0.04 0.02 -0.04 2.79 2.75 2z5iC1 ASN 239 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 2z5iC1 ASN 239 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 2z5iC1 TYR 240 H 0.04 0.52 -0.18 -0.55 8.29 8.11 2z5iC1 TYR 240 HA -0.03 0.00 0.51 -0.75 4.56 4.28 2z5iC1 TYR 240 HB2 -0.10 0.10 0.17 -0.04 3.06 3.19 2z5iC1 TYR 240 HB3 -0.27 0.12 0.22 -0.04 2.98 3.02 2z5iC1 TYR 240 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 2z5iC1 TYR 240 HE2 0.04 -0.00 -0.01 -0.04 6.85 6.84 2z5iC1 HIS 241 H -0.24 0.64 -0.01 -0.55 8.41 8.25 2z5iC1 HIS 241 HA -0.15 -0.00 0.51 -0.75 4.63 4.24 2z5iC1 HIS 241 HB2 0.01 0.09 0.18 -0.04 3.26 3.50 2z5iC1 HIS 241 HB3 -0.02 -0.06 0.08 -0.04 3.20 3.16 2z5iC1 HIS 241 HD2 0.03 -0.05 -0.05 -0.04 6.97 6.86 2z5iC1 HIS 241 HE1 0.17 -0.03 0.01 -0.04 7.75 7.85 2z5iC1 LEU 242 H 0.04 0.64 -0.11 -0.55 8.37 8.39 2z5iC1 LEU 242 HA 0.01 -0.02 0.50 -0.75 4.35 4.09 2z5iC1 LEU 242 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 2z5iC1 LEU 242 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 2z5iC1 LEU 242 HG 0.03 0.14 0.08 -0.04 1.64 1.85 2z5iC1 LEU 242 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 2z5iC1 LEU 242 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 2z5iC1 GLU 243 H -0.03 0.58 -0.12 -0.55 8.60 8.49 2z5iC1 GLU 243 HA -0.02 0.01 0.61 -0.75 4.29 4.13 2z5iC1 GLU 243 HB2 -0.07 0.16 0.21 -0.04 2.09 2.35 2z5iC1 GLU 243 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.85 2z5iC1 GLU 243 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 2z5iC1 GLU 243 HG3 0.02 0.20 0.10 -0.04 2.34 2.61 2z5iC1 ASN 244 H -0.18 0.54 -0.02 -0.55 8.53 8.33 2z5iC1 ASN 244 HA -0.10 0.01 0.60 -0.75 4.76 4.53 2z5iC1 ASN 244 HB2 -0.13 0.13 0.18 -0.04 2.88 3.02 2z5iC1 ASN 244 HB3 -0.11 -0.05 0.07 -0.04 2.79 2.66 2z5iC1 ASN 244 HD21 -0.94 -0.04 -0.01 -0.04 7.03 6.00 2z5iC1 ASN 244 HD22 -0.28 -0.03 0.02 -0.04 7.74 7.41 2z5iC1 GLU 245 H -0.04 0.59 -0.08 -0.55 8.60 8.52 2z5iC1 GLU 245 HA -0.03 0.00 0.54 -0.75 4.29 4.05 2z5iC1 GLU 245 HB2 -0.01 0.13 0.24 -0.04 2.09 2.40 2z5iC1 GLU 245 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.87 2z5iC1 GLU 245 HG2 -0.01 0.05 0.05 -0.04 2.34 2.38 2z5iC1 GLU 245 HG3 -0.00 -0.02 0.00 -0.04 2.34 2.28 2z5iC1 VAL 246 H -0.02 0.58 -0.08 -0.55 8.24 8.16 2z5iC1 VAL 246 HA -0.01 -0.00 0.49 -0.75 4.13 3.86 2z5iC1 VAL 246 HB -0.02 0.15 0.23 -0.04 2.12 2.45 2z5iC1 VAL 246 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 2z5iC1 VAL 246 HG23 -0.01 0.09 0.10 -0.04 0.95 1.09 2z5iC1 ALA 247 H -0.03 0.53 -0.13 -0.55 8.40 8.23 2z5iC1 ALA 247 HA -0.01 0.00 0.41 -0.75 4.34 3.98 2z5iC1 ALA 247 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 2z5iC1 ARG 248 H -0.03 0.66 -0.08 -0.55 8.46 8.46 2z5iC1 ARG 248 HA -0.01 -0.00 0.50 -0.75 4.34 4.07 2z5iC1 ARG 248 HB2 -0.02 0.03 0.15 -0.04 1.90 2.01 2z5iC1 ARG 248 HB3 -0.02 0.09 0.24 -0.04 1.80 2.07 2z5iC1 ARG 248 HG2 -0.01 -0.03 -0.22 -0.04 1.67 1.36 2z5iC1 ARG 248 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.62 2z5iC1 ARG 248 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.13 2z5iC1 ARG 248 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 2z5iC1 LEU 249 H -0.01 0.74 -0.06 -0.55 8.37 8.49 2z5iC1 LEU 249 HA -0.01 -0.02 0.43 -0.75 4.35 4.00 2z5iC1 LEU 249 HB2 -0.01 0.10 0.17 -0.04 1.64 1.86 2z5iC1 LEU 249 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 2z5iC1 LEU 249 HG -0.01 0.06 0.08 -0.04 1.64 1.73 2z5iC1 LEU 249 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2z5iC1 LEU 249 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 2z5iC1 LYS 250 H -0.01 0.70 -0.07 -0.55 8.42 8.48 2z5iC1 LYS 250 HA -0.00 -0.01 0.58 -0.75 4.32 4.13 2z5iC1 LYS 250 HB2 -0.01 0.14 0.18 -0.04 1.87 2.15 2z5iC1 LYS 250 HB3 -0.00 -0.06 0.01 -0.04 1.79 1.69 2z5iC1 LYS 250 HG2 -0.01 -0.07 0.07 -0.04 1.46 1.41 2z5iC1 LYS 250 HG3 -0.01 0.16 0.10 -0.04 1.46 1.67 2z5iC1 LYS 250 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.59 2z5iC1 LYS 250 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.60 2z5iC1 LYS 250 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2z5iC1 LYS 250 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2z5iC1 LYS 251 H -0.01 0.52 -0.15 -0.55 8.42 8.23 2z5iC1 LYS 251 HA -0.00 0.01 0.57 -0.75 4.32 4.14 2z5iC1 LYS 251 HB2 -0.00 0.02 0.15 -0.04 1.87 1.99 2z5iC1 LYS 251 HB3 -0.01 0.18 0.21 -0.04 1.79 2.13 2z5iC1 LYS 251 HG2 -0.00 -0.02 -0.21 -0.04 1.46 1.19 2z5iC1 LYS 251 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.42 2z5iC1 LYS 251 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2z5iC1 LYS 251 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2z5iC1 LYS 251 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2z5iC1 LYS 251 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.95 2z5iC1 LEU 252 H -0.00 0.54 -0.05 -0.55 8.37 8.31 2z5iC1 LEU 252 HA -0.00 -0.01 0.45 -0.75 4.35 4.04 2z5iC1 LEU 252 HB2 -0.00 0.07 0.14 -0.04 1.64 1.81 2z5iC1 LEU 252 HB3 -0.00 0.09 0.20 -0.04 1.64 1.88 2z5iC1 LEU 252 HG -0.00 -0.02 -0.11 -0.04 1.64 1.47 2z5iC1 LEU 252 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 2z5iC1 LEU 252 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 2z5iC1 VAL 253 H -0.00 0.69 -0.03 -0.55 8.24 8.35 2z5iC1 VAL 253 HA 0.00 -0.01 0.50 -0.75 4.13 3.87 2z5iC1 VAL 253 HB -0.00 0.12 0.21 -0.04 2.12 2.41 2z5iC1 VAL 253 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 2z5iC1 VAL 253 HG23 -0.00 0.03 0.08 -0.04 0.95 1.02 2z5iC1 ASP 254 H -0.00 0.52 -0.12 -0.55 8.40 8.25 2z5iC1 ASP 254 HA 0.00 -0.01 0.48 -0.75 4.63 4.34 2z5iC1 ASP 254 HB2 0.00 0.15 0.21 -0.04 2.71 3.03 2z5iC1 ASP 254 HB3 0.00 -0.06 0.05 -0.04 2.70 2.65 2z5iC1 ASP 255 H 0.00 0.61 -0.07 -0.55 8.40 8.40 2z5iC1 ASP 255 HA 0.02 0.01 0.62 -0.75 4.63 4.52 2z5iC1 ASP 255 HB2 0.01 0.09 0.16 -0.04 2.71 2.93 2z5iC1 ASP 255 HB3 0.01 -0.06 0.04 -0.04 2.70 2.64 2z5iC1 LEU 256 H 0.01 0.73 0.00 -0.55 8.37 8.56 2z5iC1 LEU 256 HA 0.01 0.01 0.67 -0.75 4.35 4.28 2z5iC1 LEU 256 HB2 0.01 0.13 0.19 -0.04 1.64 1.93 2z5iC1 LEU 256 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 2z5iC1 LEU 256 HG 0.00 0.08 0.08 -0.04 1.64 1.76 2z5iC1 LEU 256 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 2z5iC1 LEU 256 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2z5iC1 GLU 257 H 0.01 0.63 -0.06 -0.55 8.60 8.63 2z5iC1 GLU 257 HA 0.02 0.01 0.50 -0.75 4.29 4.07 2z5iC1 GLU 257 HB2 0.01 0.12 0.21 -0.04 2.09 2.39 2z5iC1 GLU 257 HB3 0.00 -0.05 0.03 -0.04 1.99 1.94 2z5iC1 GLU 257 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 2z5iC1 GLU 257 HG3 0.00 0.09 0.08 -0.04 2.34 2.47 2z5iC1 ASP 258 H 0.03 0.54 -0.08 -0.55 8.40 8.34 2z5iC1 ASP 258 HA 0.12 0.01 0.50 -0.75 4.63 4.50 2z5iC1 ASP 258 HB2 0.04 0.08 0.18 -0.04 2.71 2.97 2z5iC1 ASP 258 HB3 0.04 0.15 0.21 -0.04 2.70 3.06 2z5iC1 GLU 259 H 0.04 0.56 -0.13 -0.55 8.60 8.52 2z5iC1 GLU 259 HA 0.03 -0.02 0.47 -0.75 4.29 4.01 2z5iC1 GLU 259 HB2 0.02 0.08 0.18 -0.04 2.09 2.33 2z5iC1 GLU 259 HB3 0.02 0.09 0.20 -0.04 1.99 2.26 2z5iC1 GLU 259 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 2z5iC1 GLU 259 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 2z5iC1 LEU 260 H 0.04 0.65 -0.15 -0.55 8.37 8.37 2z5iC1 LEU 260 HA 0.02 -0.01 0.48 -0.75 4.35 4.09 2z5iC1 LEU 260 HB2 0.02 0.08 0.15 -0.04 1.64 1.86 2z5iC1 LEU 260 HB3 0.05 0.11 0.15 -0.04 1.64 1.91 2z5iC1 LEU 260 HG 0.03 -0.03 -0.06 -0.04 1.64 1.55 2z5iC1 LEU 260 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 2z5iC1 LEU 260 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2z5iC1 TYR 261 H 0.16 0.51 -0.22 -0.55 8.29 8.19 2z5iC1 TYR 261 HA 0.00 -0.01 0.44 -0.75 4.56 4.24 2z5iC1 TYR 261 HB2 0.00 0.04 0.15 -0.04 3.06 3.21 2z5iC1 TYR 261 HB3 0.00 0.17 0.27 -0.04 2.98 3.38 2z5iC1 TYR 261 HD2 0.01 0.00 0.05 -0.04 7.15 7.17 2z5iC1 TYR 261 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 2z5iC1 ALA 262 H -0.00 0.56 0.04 -0.55 8.40 8.46 2z5iC1 ALA 262 HA -0.27 -0.01 0.49 -0.75 4.34 3.79 2z5iC1 ALA 262 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 2z5iC1 GLN 263 H -0.01 0.61 -0.20 -0.55 8.47 8.31 2z5iC1 GLN 263 HA -0.00 -0.02 0.53 -0.75 4.36 4.11 2z5iC1 GLN 263 HB2 0.01 0.14 0.19 -0.04 2.15 2.44 2z5iC1 GLN 263 HB3 0.01 -0.07 0.06 -0.04 2.02 1.97 2z5iC1 GLN 263 HG2 0.00 0.35 0.12 -0.04 2.40 2.83 2z5iC1 GLN 263 HG3 0.01 -0.05 0.01 -0.04 2.39 2.31 2z5iC1 GLN 263 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.89 2z5iC1 GLN 263 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 2z5iC1 LYS 264 H -0.01 0.61 -0.08 -0.55 8.42 8.39 2z5iC1 LYS 264 HA 0.04 -0.00 0.57 -0.75 4.32 4.18 2z5iC1 LYS 264 HB2 0.05 0.13 0.20 -0.04 1.87 2.22 2z5iC1 LYS 264 HB3 0.05 -0.07 0.08 -0.04 1.79 1.81 2z5iC1 LYS 264 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.38 2z5iC1 LYS 264 HG3 0.02 0.26 0.11 -0.04 1.46 1.81 2z5iC1 LYS 264 HD2 0.08 0.00 -0.01 -0.04 1.69 1.72 2z5iC1 LYS 264 HD3 0.03 -0.04 0.01 -0.04 1.68 1.65 2z5iC1 LYS 264 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2z5iC1 LYS 264 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 2z5iC1 LEU 265 H -0.13 0.51 -0.07 -0.55 8.37 8.14 2z5iC1 LEU 265 HA -0.04 0.01 0.58 -0.75 4.35 4.15 2z5iC1 LEU 265 HB2 -0.19 0.16 0.21 -0.04 1.64 1.78 2z5iC1 LEU 265 HB3 -0.11 -0.06 0.05 -0.04 1.64 1.48 2z5iC1 LEU 265 HG -0.50 0.16 0.07 -0.04 1.64 1.32 2z5iC1 LEU 265 HD13 -0.45 -0.02 -0.01 -0.04 0.93 0.41 2z5iC1 LEU 265 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 2z5iC1 LYS 266 H -0.03 0.61 -0.06 -0.55 8.42 8.39 2z5iC1 LYS 266 HA -0.02 -0.01 0.47 -0.75 4.32 4.01 2z5iC1 LYS 266 HB2 -0.01 0.08 0.15 -0.04 1.87 2.05 2z5iC1 LYS 266 HB3 0.03 0.12 0.22 -0.04 1.79 2.11 2z5iC1 LYS 266 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.33 2z5iC1 LYS 266 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 2z5iC1 LYS 266 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2z5iC1 LYS 266 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2z5iC1 LYS 266 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2z5iC1 LYS 266 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2z5iC1 TYR 267 H 0.14 0.65 -0.05 -0.55 8.29 8.47 2z5iC1 TYR 267 HA -0.02 -0.01 0.47 -0.75 4.56 4.25 2z5iC1 TYR 267 HB2 -0.01 0.04 0.15 -0.04 3.06 3.19 2z5iC1 TYR 267 HB3 -0.02 0.12 0.18 -0.04 2.98 3.22 2z5iC1 TYR 267 HD2 -0.01 0.03 -0.08 -0.04 7.15 7.04 2z5iC1 TYR 267 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 2z5iC1 LYS 268 H 0.10 0.58 -0.12 -0.55 8.42 8.42 2z5iC1 LYS 268 HA -0.04 0.00 0.55 -0.75 4.32 4.07 2z5iC1 LYS 268 HB2 0.07 0.03 0.15 -0.04 1.87 2.08 2z5iC1 LYS 268 HB3 0.01 0.11 0.20 -0.04 1.79 2.07 2z5iC1 LYS 268 HG2 -0.01 -0.01 -0.16 -0.04 1.46 1.24 2z5iC1 LYS 268 HG3 0.00 -0.05 0.07 -0.04 1.46 1.44 2z5iC1 LYS 268 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 2z5iC1 LYS 268 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2z5iC1 LYS 268 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2z5iC1 LYS 268 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2z5iC1 ALA 269 H -0.04 0.54 -0.19 -0.55 8.40 8.16 2z5iC1 ALA 269 HA -0.04 0.02 0.52 -0.75 4.34 4.08 2z5iC1 ALA 269 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 2z5iC1 ILE 270 H -0.10 0.57 0.03 -0.55 8.25 8.21 2z5iC1 ILE 270 HA -0.07 0.03 0.51 -0.75 4.18 3.90 2z5iC1 ILE 270 HB -0.06 0.02 0.12 -0.04 1.89 1.93 2z5iC1 ILE 270 HG12 -0.08 -0.02 -0.01 -0.04 1.49 1.34 2z5iC1 ILE 270 HG13 -0.05 -0.03 0.10 -0.04 1.21 1.19 2z5iC1 ILE 270 HG23 -0.16 0.05 0.06 -0.04 0.93 0.85 2z5iC1 ILE 270 HD13 -0.03 0.00 0.01 -0.04 0.88 0.82 2z5iC1 SER 271 H -0.27 0.48 -0.30 -0.55 8.46 7.83 2z5iC1 SER 271 HA -0.23 0.00 0.52 -0.75 4.49 4.03 2z5iC1 SER 271 HB2 -0.64 0.17 0.17 -0.04 3.95 3.61 2z5iC1 SER 271 HB3 -0.21 0.13 0.18 -0.04 3.93 3.99 2z5iC1 GLU 272 H -0.12 0.47 -0.17 -0.55 8.60 8.24 2z5iC1 GLU 272 HA -0.17 0.02 0.57 -0.75 4.29 3.95 2z5iC1 GLU 272 HB2 -0.06 0.13 0.20 -0.04 2.09 2.32 2z5iC1 GLU 272 HB3 -0.12 -0.06 0.07 -0.04 1.99 1.84 2z5iC1 GLU 272 HG2 -0.09 -0.06 0.05 -0.04 2.34 2.20 2z5iC1 GLU 272 HG3 -0.08 0.11 0.10 -0.04 2.34 2.43 2z5iC1 GLU 273 H -0.06 0.48 -0.09 -0.55 8.60 8.39 2z5iC1 GLU 273 HA 0.08 0.02 0.50 -0.75 4.29 4.13 2z5iC1 GLU 273 HB2 -0.00 0.05 0.14 -0.04 2.09 2.23 2z5iC1 GLU 273 HB3 -0.03 0.11 0.16 -0.04 1.99 2.18 2z5iC1 GLU 273 HG2 0.01 -0.01 -0.11 -0.04 2.34 2.19 2z5iC1 GLU 273 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 2z5iC1 LEU 274 H -0.08 0.57 -0.19 -0.55 8.37 8.13 2z5iC1 LEU 274 HA -0.03 0.01 0.50 -0.75 4.35 4.08 2z5iC1 LEU 274 HB2 -0.06 0.04 0.14 -0.04 1.64 1.71 2z5iC1 LEU 274 HB3 -0.09 0.12 0.20 -0.04 1.64 1.83 2z5iC1 LEU 274 HG -0.04 -0.02 0.01 -0.04 1.64 1.54 2z5iC1 LEU 274 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.69 2z5iC1 LEU 274 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2z5iC1 ASP 275 H -0.11 0.54 -0.10 -0.55 8.40 8.19 2z5iC1 ASP 275 HA -0.06 0.00 0.43 -0.75 4.63 4.25 2z5iC1 ASP 275 HB2 -0.21 0.10 0.19 -0.04 2.71 2.76 2z5iC1 ASP 275 HB3 -0.14 -0.05 0.03 -0.04 2.70 2.51 2z5iC1 HIS 276 H -0.12 0.47 -0.29 -0.55 8.41 7.92 2z5iC1 HIS 276 HA -0.01 0.02 0.60 -0.75 4.63 4.49 2z5iC1 HIS 276 HB2 -0.02 0.17 0.15 -0.04 3.26 3.53 2z5iC1 HIS 276 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 2z5iC1 HIS 276 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 2z5iC1 HIS 276 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 2z5iC1 ALA 277 H 0.05 0.42 -0.13 -0.55 8.40 8.19 2z5iC1 ALA 277 HA 0.03 0.03 0.55 -0.75 4.34 4.20 2z5iC1 ALA 277 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 2z5iC1 LEU 278 H 0.01 0.31 -0.43 -0.55 8.37 7.71 2z5iC1 LEU 278 HA 0.00 0.15 0.77 -0.75 4.35 4.52 2z5iC1 LEU 278 HB2 -0.01 0.09 0.07 -0.04 1.64 1.75 2z5iC1 LEU 278 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.63 2z5iC1 LEU 278 HG -0.01 0.20 -0.06 -0.04 1.64 1.73 2z5iC1 LEU 278 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 2z5iC1 LEU 278 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 2z5iC1 ASN 279 H 0.03 0.33 -0.15 -0.55 8.53 8.19 2z5iC1 ASN 279 HA 0.02 0.05 0.67 -0.75 4.76 4.74 2z5iC1 ASN 279 HB2 0.07 0.13 0.16 -0.04 2.88 3.20 2z5iC1 ASN 279 HB3 0.04 -0.04 0.13 -0.04 2.79 2.88 2z5iC1 ASN 279 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 2z5iC1 ASN 279 HD22 0.12 -0.03 0.02 -0.04 7.74 7.81 2z5iC1 ASP 280 H 0.02 0.23 -0.47 -0.55 8.40 7.63 2z5iC1 ASP 280 HA 0.01 0.17 0.68 -0.75 4.63 4.74 2z5iC1 ASP 280 HB2 0.01 0.13 0.02 -0.04 2.71 2.83 2z5iC1 ASP 280 HB3 0.00 -0.03 0.14 -0.04 2.70 2.77 2z5iC1 MET 281 H 0.01 0.22 -0.54 -0.55 8.47 7.61 2z5iC1 MET 281 HA 0.00 0.15 0.77 -0.75 4.52 4.69 2z5iC1 MET 281 HB2 0.00 0.18 0.07 -0.04 2.15 2.36 2z5iC1 MET 281 HB3 0.00 -0.06 0.14 -0.04 2.03 2.07 2z5iC1 MET 281 HG2 0.00 0.00 -0.03 -0.04 2.63 2.56 2z5iC1 MET 281 HG3 0.00 0.02 -0.08 -0.04 2.56 2.46 2z5iC1 MET 281 HE3 0.00 0.02 -0.01 -0.04 2.10 2.07 2z5iC1 THR 282 H 0.01 0.19 -0.44 -0.55 8.28 7.48 2z5iC1 THR 282 HA 0.00 0.17 0.46 -0.75 4.39 4.28 2z5iC1 THR 282 HB 0.01 0.02 0.05 -0.04 4.32 4.36 2z5iC1 THR 282 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22