============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 6 0.900 10.144 -7.990 -1.397 -99.200 -91.000 HIS 17 0.900 16.403 -15.367 12.137 -99.200 -91.000 PHE 18 1.000 11.668 -19.559 6.923 -99.200 -91.000 TYR 21 0.840 12.479 -7.877 7.000 -99.200 -91.000 PHE 34 1.000 5.092 -18.580 7.517 -99.200 -91.000 PHE 36 1.000 7.256 -24.027 8.783 -99.200 -91.000 PHE 44 1.000 3.009 -28.006 14.784 -99.200 -91.000 HIS 51 0.900 2.432 -7.105 22.345 -99.200 -91.000 TRP 62 1.040 11.367 -18.614 16.475 -99.200 -91.000 TRP6 62 1.020 12.546 -16.913 17.583 -99.200 -91.000 PHE 63 1.000 8.912 -21.091 9.607 -99.200 -91.000 PHE 64 1.000 11.368 -23.570 16.890 -99.200 -91.000 TYR 74 0.840 8.886 -26.506 0.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kzkA12 ASN 246 H 0.00 0.12 0.14 -0.55 8.53 8.24 2kzkA12 ASN 246 HA 0.01 -0.05 0.14 -0.75 4.76 4.10 2kzkA12 ASN 246 HB2 0.01 0.01 -0.09 -0.04 2.88 2.77 2kzkA12 ASN 246 HB3 0.01 -0.05 0.04 -0.04 2.79 2.75 2kzkA12 ASN 246 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2kzkA12 ASN 246 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 2kzkA12 ASP 247 H 0.01 0.12 -0.04 -0.55 8.40 7.94 2kzkA12 ASP 247 HA 0.01 0.23 0.92 -0.75 4.63 5.03 2kzkA12 ASP 247 HB2 0.01 0.02 0.18 -0.04 2.71 2.89 2kzkA12 ASP 247 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 2kzkA12 PRO 248 HA 0.03 0.10 0.60 -0.51 4.44 4.66 2kzkA12 PRO 248 HB2 0.01 0.05 0.18 -0.04 2.28 2.48 2kzkA12 PRO 248 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 2kzkA12 PRO 248 HG2 0.01 -0.04 0.02 -0.04 2.03 1.98 2kzkA12 PRO 248 HG3 0.01 0.02 -0.02 -0.04 2.03 1.99 2kzkA12 PRO 248 HD2 0.00 0.14 0.08 -0.04 3.68 3.86 2kzkA12 PRO 248 HD3 0.01 0.03 -0.35 -0.04 3.65 3.29 2kzkA12 LEU 249 H 0.02 0.64 0.40 -0.55 8.37 8.88 2kzkA12 LEU 249 HA -0.02 0.03 0.36 -0.75 4.35 3.96 2kzkA12 LEU 249 HB2 -0.11 0.03 0.11 -0.04 1.64 1.64 2kzkA12 LEU 249 HB3 -0.06 0.28 -0.01 -0.04 1.64 1.81 2kzkA12 LEU 249 HG -0.50 -0.08 -0.29 -0.04 1.64 0.73 2kzkA12 LEU 249 HD13 -0.17 0.01 -0.11 -0.04 0.93 0.63 2kzkA12 LEU 249 HD23 0.06 0.03 -0.09 -0.04 0.89 0.85 2kzkA12 LEU 250 H -0.06 0.36 0.10 -0.55 8.37 8.22 2kzkA12 LEU 250 HA 0.04 0.15 1.05 -0.75 4.35 4.84 2kzkA12 LEU 250 HB2 0.01 -0.03 -0.04 -0.04 1.64 1.54 2kzkA12 LEU 250 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 2kzkA12 LEU 250 HG 0.05 0.22 -0.08 -0.04 1.64 1.79 2kzkA12 LEU 250 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.72 2kzkA12 LEU 250 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.74 2kzkA12 HIS 251 H 0.17 0.22 0.23 -0.55 8.41 8.48 2kzkA12 HIS 251 HA 0.06 0.22 0.86 -0.75 4.63 5.01 2kzkA12 HIS 251 HB2 0.06 0.02 0.17 -0.04 3.26 3.48 2kzkA12 HIS 251 HB3 0.07 -0.00 0.13 -0.04 3.20 3.36 2kzkA12 HIS 251 HD2 0.01 0.06 0.01 -0.04 6.97 7.00 2kzkA12 HIS 251 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 2kzkA12 VAL 252 H 0.23 0.33 0.43 -0.55 8.24 8.68 2kzkA12 VAL 252 HA 0.12 0.16 0.65 -0.75 4.13 4.30 2kzkA12 VAL 252 HB 0.12 -0.05 -0.07 -0.04 2.12 2.08 2kzkA12 VAL 252 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.88 2kzkA12 VAL 252 HG23 0.07 0.00 -0.19 -0.04 0.95 0.79 2kzkA12 GLU 253 H 0.03 0.22 0.16 -0.55 8.60 8.46 2kzkA12 GLU 253 HA 0.04 0.24 1.01 -0.75 4.29 4.83 2kzkA12 GLU 253 HB2 0.07 0.04 -0.04 -0.04 2.09 2.12 2kzkA12 GLU 253 HB3 0.02 -0.03 0.10 -0.04 1.99 2.04 2kzkA12 GLU 253 HG2 -0.03 -0.00 -0.08 -0.04 2.34 2.20 2kzkA12 GLU 253 HG3 -0.08 -0.02 -0.35 -0.04 2.34 1.86 2kzkA12 VAL 254 H -0.05 0.20 0.09 -0.55 8.24 7.93 2kzkA12 VAL 254 HA -0.46 0.16 1.03 -0.75 4.13 4.11 2kzkA12 VAL 254 HB -0.05 -0.05 0.20 -0.04 2.12 2.18 2kzkA12 VAL 254 HG13 -0.17 -0.02 -0.12 -0.04 0.97 0.61 2kzkA12 VAL 254 HG23 0.15 -0.01 -0.20 -0.04 0.95 0.85 2kzkA12 SER 255 H -0.35 0.45 0.22 -0.55 8.46 8.23 2kzkA12 SER 255 HA -0.08 0.12 0.51 -0.75 4.49 4.28 2kzkA12 SER 255 HB2 -0.07 0.05 0.11 -0.04 3.95 4.00 2kzkA12 SER 255 HB3 -0.06 -0.16 0.12 -0.04 3.93 3.78 2kzkA12 ASN 256 H -0.20 -0.13 0.12 -0.55 8.53 7.77 2kzkA12 ASN 256 HA -0.07 -0.05 0.29 -0.75 4.76 4.17 2kzkA12 ASN 256 HB2 -0.07 -0.08 -0.14 -0.04 2.88 2.54 2kzkA12 ASN 256 HB3 -0.05 0.29 -0.07 -0.04 2.79 2.91 2kzkA12 ASN 256 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 2kzkA12 ASN 256 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 2kzkA12 GLU 257 H -0.03 0.35 0.12 -0.55 8.60 8.50 2kzkA12 GLU 257 HA -0.01 0.22 0.75 -0.75 4.29 4.50 2kzkA12 GLU 257 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.06 2kzkA12 GLU 257 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 2kzkA12 GLU 257 HG2 -0.02 0.12 -0.32 -0.04 2.34 2.07 2kzkA12 GLU 257 HG3 -0.01 -0.05 -0.08 -0.04 2.34 2.16 2kzkA12 ASP 258 H -0.00 0.13 0.13 -0.55 8.40 8.11 2kzkA12 ASP 258 HA 0.01 0.10 0.26 -0.75 4.63 4.25 2kzkA12 ASP 258 HB2 0.00 -0.08 0.09 -0.04 2.71 2.68 2kzkA12 ASP 258 HB3 0.01 0.05 0.01 -0.04 2.70 2.72 2kzkA12 ASN 259 H -0.00 -0.02 -0.18 -0.55 8.53 7.78 2kzkA12 ASN 259 HA -0.00 0.03 0.33 -0.75 4.76 4.36 2kzkA12 ASN 259 HB2 -0.02 -0.04 0.09 -0.04 2.88 2.86 2kzkA12 ASN 259 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 2kzkA12 ASN 259 HD21 -0.02 -0.01 0.06 -0.04 7.03 7.03 2kzkA12 ASN 259 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 2kzkA12 SER 260 H 0.00 0.08 -0.16 -0.55 8.46 7.83 2kzkA12 SER 260 HA 0.06 0.28 0.41 -0.75 4.49 4.49 2kzkA12 SER 260 HB2 0.14 -0.30 0.22 -0.04 3.95 3.97 2kzkA12 SER 260 HB3 0.11 0.17 0.41 -0.04 3.93 4.58 2kzkA12 LEU 261 H 0.10 0.20 0.11 -0.55 8.37 8.24 2kzkA12 LEU 261 HA -0.10 -0.02 0.66 -0.75 4.35 4.14 2kzkA12 LEU 261 HB2 0.16 -0.05 0.03 -0.04 1.64 1.74 2kzkA12 LEU 261 HB3 -0.24 -0.06 0.12 -0.04 1.64 1.42 2kzkA12 LEU 261 HG 0.11 0.02 0.09 -0.04 1.64 1.82 2kzkA12 LEU 261 HD13 0.46 0.08 -0.03 -0.04 0.93 1.39 2kzkA12 LEU 261 HD23 -0.07 0.01 0.04 -0.04 0.89 0.83 2kzkA12 HIS 262 H -0.66 0.15 0.10 -0.55 8.41 7.45 2kzkA12 HIS 262 HA -0.22 0.01 0.41 -0.75 4.63 4.09 2kzkA12 HIS 262 HB2 -0.10 0.17 -0.38 -0.04 3.26 2.92 2kzkA12 HIS 262 HB3 -0.18 -0.06 0.09 -0.04 3.20 3.00 2kzkA12 HIS 262 HD2 -0.09 -0.13 0.01 -0.04 6.97 6.72 2kzkA12 HIS 262 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 2kzkA12 PHE 263 H -0.21 0.09 -0.06 -0.55 8.34 7.60 2kzkA12 PHE 263 HA -0.27 0.55 1.14 -0.75 4.62 5.28 2kzkA12 PHE 263 HB2 -0.74 -0.03 0.21 -0.04 3.15 2.55 2kzkA12 PHE 263 HB3 -0.38 0.06 0.06 -0.04 3.06 2.76 2kzkA12 PHE 263 HD2 -0.73 0.14 -0.03 -0.04 7.28 6.62 2kzkA12 PHE 263 HE2 -0.17 -0.00 -0.04 -0.04 7.38 7.13 2kzkA12 PHE 263 HZ 0.10 0.07 -0.05 -0.04 7.32 7.39 2kzkA12 ILE 264 H -0.31 0.23 0.05 -0.55 8.25 7.67 2kzkA12 ILE 264 HA -0.48 0.36 0.89 -0.75 4.18 4.20 2kzkA12 ILE 264 HB -0.24 -0.02 0.15 -0.04 1.89 1.74 2kzkA12 ILE 264 HG12 -0.55 0.01 -0.10 -0.04 1.49 0.81 2kzkA12 ILE 264 HG13 -0.79 -0.13 -0.16 -0.04 1.21 0.09 2kzkA12 ILE 264 HG23 -0.66 0.01 -0.16 -0.04 0.93 0.08 2kzkA12 ILE 264 HD13 -0.24 0.01 -0.05 -0.04 0.88 0.56 2kzkA12 LEU 265 H -0.42 0.63 0.35 -0.55 8.37 8.38 2kzkA12 LEU 265 HA -0.25 0.21 0.93 -0.75 4.35 4.48 2kzkA12 LEU 265 HB2 -0.14 -0.06 -0.04 -0.04 1.64 1.36 2kzkA12 LEU 265 HB3 -0.06 0.09 0.01 -0.04 1.64 1.65 2kzkA12 LEU 265 HG -0.19 -0.10 -0.31 -0.04 1.64 1.00 2kzkA12 LEU 265 HD13 -0.31 0.06 -0.10 -0.04 0.93 0.53 2kzkA12 LEU 265 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.69 2kzkA12 TYR 266 H 0.14 0.33 0.18 -0.55 8.29 8.38 2kzkA12 TYR 266 HA -0.02 0.22 1.00 -0.75 4.56 5.00 2kzkA12 TYR 266 HB2 0.01 -0.06 0.07 -0.04 3.06 3.04 2kzkA12 TYR 266 HB3 -0.01 0.19 -0.10 -0.04 2.98 3.02 2kzkA12 TYR 266 HD2 -0.02 0.04 -0.07 -0.04 7.15 7.07 2kzkA12 TYR 266 HE2 -0.06 -0.05 -0.05 -0.04 6.85 6.65 2kzkA12 ASN 267 H 0.06 0.45 0.04 -0.55 8.53 8.53 2kzkA12 ASN 267 HA 0.04 -0.05 0.36 -0.75 4.76 4.36 2kzkA12 ASN 267 HB2 0.02 -0.12 0.04 -0.04 2.88 2.78 2kzkA12 ASN 267 HB3 0.03 0.33 -0.10 -0.04 2.79 3.01 2kzkA12 ASN 267 HD21 0.02 -0.20 0.04 -0.04 7.03 6.84 2kzkA12 ASN 267 HD22 0.02 0.20 -0.06 -0.04 7.74 7.86 2kzkA12 LYS 268 H 0.08 0.37 0.51 -0.55 8.42 8.82 2kzkA12 LYS 268 HA 0.05 0.27 0.78 -0.75 4.32 4.66 2kzkA12 LYS 268 HB2 0.12 -0.01 0.47 -0.04 1.87 2.41 2kzkA12 LYS 268 HB3 0.09 -0.14 0.39 -0.04 1.79 2.09 2kzkA12 LYS 268 HG2 0.09 0.04 -0.17 -0.04 1.46 1.37 2kzkA12 LYS 268 HG3 0.08 -0.11 0.09 -0.04 1.46 1.47 2kzkA12 LYS 268 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 2kzkA12 LYS 268 HD3 0.03 -0.07 0.10 -0.04 1.68 1.70 2kzkA12 LYS 268 HE2 0.02 -0.00 0.09 -0.04 2.99 3.06 2kzkA12 LYS 268 HE3 0.03 0.26 0.02 -0.04 2.99 3.26 2kzkA12 THR 269 H 0.03 0.23 -0.69 -0.55 8.28 7.30 2kzkA12 THR 269 HA 0.02 0.17 0.84 -0.75 4.39 4.66 2kzkA12 THR 269 HB 0.01 -0.13 0.06 -0.04 4.32 4.22 2kzkA12 THR 269 HG23 0.01 0.01 -0.36 -0.04 1.22 0.84 2kzkA12 ASN 270 H 0.01 0.13 0.12 -0.55 8.53 8.24 2kzkA12 ASN 270 HA 0.01 0.18 0.59 -0.75 4.76 4.78 2kzkA12 ASN 270 HB2 0.01 0.01 0.09 -0.04 2.88 2.95 2kzkA12 ASN 270 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 2kzkA12 ASN 270 HD21 0.00 0.00 -0.11 -0.04 7.03 6.89 2kzkA12 ASN 270 HD22 0.00 0.00 -0.07 -0.04 7.74 7.64 2kzkA12 ILE 271 H 0.01 -0.04 -0.18 -0.55 8.25 7.49 2kzkA12 ILE 271 HA 0.01 0.22 0.80 -0.75 4.18 4.46 2kzkA12 ILE 271 HB 0.01 0.04 -0.00 -0.04 1.89 1.89 2kzkA12 ILE 271 HG12 0.01 -0.06 -0.06 -0.04 1.49 1.34 2kzkA12 ILE 271 HG13 0.01 -0.03 -0.38 -0.04 1.21 0.77 2kzkA12 ILE 271 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 2kzkA12 ILE 271 HD13 0.01 0.02 -0.13 -0.04 0.88 0.73 2kzkA12 ILE 272 H 0.01 0.24 0.07 -0.55 8.25 8.03 2kzkA12 ILE 272 HA 0.01 0.10 0.93 -0.75 4.18 4.46 2kzkA12 ILE 272 HB 0.01 0.04 0.10 -0.04 1.89 2.00 2kzkA12 ILE 272 HG12 0.01 -0.05 0.01 -0.04 1.49 1.42 2kzkA12 ILE 272 HG13 0.01 0.06 -0.11 -0.04 1.21 1.13 2kzkA12 ILE 272 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 2kzkA12 ILE 272 HD13 0.01 0.05 -0.20 -0.04 0.88 0.70 2kzkA12 ILE 273 H 0.01 0.05 0.05 -0.55 8.25 7.82 2kzkA12 ILE 273 HA 0.01 0.08 0.27 -0.75 4.18 3.79 2kzkA12 ILE 273 HB 0.01 -0.15 0.10 -0.04 1.89 1.81 2kzkA12 ILE 273 HG12 0.01 0.04 -0.06 -0.04 1.49 1.44 2kzkA12 ILE 273 HG13 0.01 0.04 -0.02 -0.04 1.21 1.20 2kzkA12 ILE 273 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 2kzkA12 ILE 273 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 2kzkA12 PRO 274 HA 0.01 0.14 0.60 -0.51 4.44 4.69 2kzkA12 PRO 274 HB2 0.01 0.11 0.04 -0.04 2.28 2.40 2kzkA12 PRO 274 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2kzkA12 PRO 274 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2kzkA12 PRO 274 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2kzkA12 PRO 274 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 2kzkA12 PRO 274 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 2kzkA12 GLY 275 H 0.01 -0.01 -0.11 -0.55 8.43 7.78 2kzkA12 GLY 275 HA2 0.02 0.03 0.07 -0.51 4.01 3.62 2kzkA12 GLY 275 HA3 0.02 0.34 0.76 -0.51 4.01 4.63 2kzkA12 ASN 276 H 0.00 0.35 0.19 -0.55 8.53 8.53 2kzkA12 ASN 276 HA -0.00 0.09 0.23 -0.75 4.76 4.33 2kzkA12 ASN 276 HB2 -0.01 -0.01 -0.25 -0.04 2.88 2.57 2kzkA12 ASN 276 HB3 -0.00 0.02 0.42 -0.04 2.79 3.18 2kzkA12 ASN 276 HD21 -0.00 -0.07 0.10 -0.04 7.03 7.02 2kzkA12 ASN 276 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 2kzkA12 CYS 277 H 0.02 0.17 -0.03 -0.55 8.50 8.11 2kzkA12 CYS 277 HA 0.02 0.18 0.72 -0.75 4.58 4.74 2kzkA12 CYS 277 HB2 0.04 0.02 0.18 -0.04 2.97 3.17 2kzkA12 CYS 277 HB3 0.02 -0.05 0.06 -0.04 2.97 2.96 2kzkA12 THR 278 H 0.04 0.43 0.19 -0.55 8.28 8.40 2kzkA12 THR 278 HA 0.09 0.18 0.80 -0.75 4.39 4.70 2kzkA12 THR 278 HB 0.00 -0.02 -0.08 -0.04 4.32 4.19 2kzkA12 THR 278 HG23 0.01 -0.01 -0.39 -0.04 1.22 0.79 2kzkA12 PHE 279 H 0.23 0.39 0.25 -0.55 8.34 8.67 2kzkA12 PHE 279 HA 0.01 0.17 0.81 -0.75 4.62 4.85 2kzkA12 PHE 279 HB2 0.07 0.01 0.15 -0.04 3.15 3.33 2kzkA12 PHE 279 HB3 0.05 -0.07 0.11 -0.04 3.06 3.11 2kzkA12 PHE 279 HD2 -0.18 -0.06 -0.03 -0.04 7.28 6.96 2kzkA12 PHE 279 HE2 -0.16 -0.05 -0.12 -0.04 7.38 7.01 2kzkA12 PHE 279 HZ -0.08 0.01 -0.09 -0.04 7.32 7.12 2kzkA12 GLU 280 H -0.63 0.19 0.08 -0.55 8.60 7.69 2kzkA12 GLU 280 HA -0.03 0.28 0.53 -0.75 4.29 4.32 2kzkA12 GLU 280 HB2 -0.10 0.25 0.09 -0.04 2.09 2.28 2kzkA12 GLU 280 HB3 -0.18 -0.07 -0.26 -0.04 1.99 1.44 2kzkA12 GLU 280 HG2 -0.13 -0.11 -0.35 -0.04 2.34 1.71 2kzkA12 GLU 280 HG3 -0.12 0.01 -0.18 -0.04 2.34 2.02 2kzkA12 PHE 281 H -0.20 0.40 0.27 -0.55 8.34 8.26 2kzkA12 PHE 281 HA -0.12 -0.11 1.10 -0.75 4.62 4.73 2kzkA12 PHE 281 HB2 0.01 0.12 0.07 -0.04 3.15 3.31 2kzkA12 PHE 281 HB3 -0.09 -0.01 0.01 -0.04 3.06 2.92 2kzkA12 PHE 281 HD2 -0.14 -0.06 -0.06 -0.04 7.28 6.98 2kzkA12 PHE 281 HE2 -0.28 0.02 -0.06 -0.04 7.38 7.02 2kzkA12 PHE 281 HZ -0.29 0.05 -0.02 -0.04 7.32 7.02 2kzkA12 SER 282 H 0.05 -0.02 0.26 -0.55 8.46 8.21 2kzkA12 SER 282 HA -0.18 0.20 1.00 -0.75 4.49 4.76 2kzkA12 SER 282 HB2 -0.18 0.23 -0.04 -0.04 3.95 3.92 2kzkA12 SER 282 HB3 -0.14 -0.01 -0.02 -0.04 3.93 3.72 2kzkA12 SER 283 H -0.08 0.15 0.21 -0.55 8.46 8.20 2kzkA12 SER 283 HA 0.30 0.23 0.93 -0.75 4.49 5.19 2kzkA12 SER 283 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 2kzkA12 SER 283 HB3 0.16 0.02 0.10 -0.04 3.93 4.17 2kzkA12 GLN 284 H -0.06 0.15 0.20 -0.55 8.47 8.22 2kzkA12 GLN 284 HA -0.06 0.27 0.75 -0.75 4.36 4.56 2kzkA12 GLN 284 HB2 0.01 0.05 -0.16 -0.04 2.15 2.01 2kzkA12 GLN 284 HB3 -0.02 -0.11 0.04 -0.04 2.02 1.88 2kzkA12 GLN 284 HG2 -0.01 -0.11 0.14 -0.04 2.40 2.38 2kzkA12 GLN 284 HG3 -0.00 0.12 0.19 -0.04 2.39 2.65 2kzkA12 GLN 284 HE21 0.02 0.02 0.05 -0.04 6.97 7.02 2kzkA12 GLN 284 HE22 0.02 -0.00 0.02 -0.04 7.69 7.70 2kzkA12 ILE 285 H -0.04 0.14 0.15 -0.55 8.25 7.95 2kzkA12 ILE 285 HA -0.06 0.08 0.35 -0.75 4.18 3.79 2kzkA12 ILE 285 HB -0.03 0.02 0.10 -0.04 1.89 1.94 2kzkA12 ILE 285 HG12 -0.02 -0.09 0.05 -0.04 1.49 1.39 2kzkA12 ILE 285 HG13 -0.03 0.05 -0.27 -0.04 1.21 0.92 2kzkA12 ILE 285 HG23 -0.03 0.01 0.09 -0.04 0.93 0.97 2kzkA12 ILE 285 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 2kzkA12 SER 286 H -0.04 -0.18 -0.68 -0.55 8.46 7.01 2kzkA12 SER 286 HA -0.03 -0.02 0.29 -0.75 4.49 3.97 2kzkA12 SER 286 HB2 -0.03 -0.08 0.14 -0.04 3.95 3.94 2kzkA12 SER 286 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.89 2kzkA12 GLU 287 H -0.03 -0.02 0.15 -0.55 8.60 8.15 2kzkA12 GLU 287 HA -0.04 0.13 0.44 -0.75 4.29 4.06 2kzkA12 GLU 287 HB2 -0.01 -0.03 0.22 -0.04 2.09 2.23 2kzkA12 GLU 287 HB3 -0.02 -0.02 0.16 -0.04 1.99 2.08 2kzkA12 GLU 287 HG2 -0.01 -0.10 0.06 -0.04 2.34 2.24 2kzkA12 GLU 287 HG3 0.01 0.08 -0.24 -0.04 2.34 2.15 2kzkA12 VAL 288 H -0.04 0.13 0.19 -0.55 8.24 7.97 2kzkA12 VAL 288 HA -0.12 0.22 0.93 -0.75 4.13 4.41 2kzkA12 VAL 288 HB -0.11 0.05 -0.14 -0.04 2.12 1.88 2kzkA12 VAL 288 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.77 2kzkA12 VAL 288 HG23 -0.17 0.08 -0.20 -0.04 0.95 0.62 2kzkA12 PHE 289 H -0.19 0.31 0.20 -0.55 8.34 8.11 2kzkA12 PHE 289 HA -0.11 0.18 0.88 -0.75 4.62 4.82 2kzkA12 PHE 289 HB2 -0.19 -0.00 -0.17 -0.04 3.15 2.75 2kzkA12 PHE 289 HB3 -0.27 -0.01 -0.06 -0.04 3.06 2.69 2kzkA12 PHE 289 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.09 2kzkA12 PHE 289 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.35 2kzkA12 PHE 289 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 2kzkA12 SER 290 H -0.70 0.20 0.12 -0.55 8.46 7.54 2kzkA12 SER 290 HA -0.05 0.22 0.88 -0.75 4.49 4.79 2kzkA12 SER 290 HB2 -0.24 -0.05 0.08 -0.04 3.95 3.70 2kzkA12 SER 290 HB3 -0.09 0.02 -0.11 -0.04 3.93 3.70 2kzkA12 ILE 291 H 0.16 0.11 -0.01 -0.55 8.25 7.97 2kzkA12 ILE 291 HA 0.18 0.17 0.81 -0.75 4.18 4.59 2kzkA12 ILE 291 HB 0.30 -0.09 0.06 -0.04 1.89 2.12 2kzkA12 ILE 291 HG12 0.33 0.04 -0.03 -0.04 1.49 1.79 2kzkA12 ILE 291 HG13 0.38 -0.04 -0.25 -0.04 1.21 1.26 2kzkA12 ILE 291 HG23 0.24 0.01 -0.22 -0.04 0.93 0.91 2kzkA12 ILE 291 HD13 0.39 0.04 -0.05 -0.04 0.88 1.22 2kzkA12 LYS 292 H 0.13 0.16 0.15 -0.55 8.42 8.31 2kzkA12 LYS 292 HA 0.06 0.09 0.58 -0.75 4.32 4.30 2kzkA12 LYS 292 HB2 0.10 -0.05 0.18 -0.04 1.87 2.06 2kzkA12 LYS 292 HB3 0.06 0.09 0.04 -0.04 1.79 1.94 2kzkA12 LYS 292 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 2kzkA12 LYS 292 HG3 0.02 0.05 -0.01 -0.04 1.46 1.48 2kzkA12 LYS 292 HD2 0.00 -0.08 -0.35 -0.04 1.69 1.21 2kzkA12 LYS 292 HD3 0.04 -0.01 0.08 -0.04 1.68 1.75 2kzkA12 LYS 292 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 2kzkA12 LYS 292 HE3 -0.11 0.01 -0.06 -0.04 2.99 2.79 2kzkA12 MET 293 H 0.06 0.57 0.42 -0.55 8.47 8.97 2kzkA12 MET 293 HA 0.04 0.09 0.61 -0.75 4.52 4.50 2kzkA12 MET 293 HB2 0.03 0.01 -0.09 -0.04 2.15 2.07 2kzkA12 MET 293 HB3 0.00 -0.04 0.09 -0.04 2.03 2.04 2kzkA12 MET 293 HG2 0.01 0.03 -0.03 -0.04 2.63 2.59 2kzkA12 MET 293 HG3 0.09 0.09 -0.04 -0.04 2.56 2.66 2kzkA12 MET 293 HE3 0.01 0.01 -0.08 -0.04 2.10 1.99 2kzkA12 GLY 294 H -0.01 0.08 0.17 -0.55 8.43 8.13 2kzkA12 GLY 294 HA2 0.01 0.11 0.48 -0.51 4.01 4.10 2kzkA12 GLY 294 HA3 0.01 0.03 0.38 -0.51 4.01 3.91 2kzkA12 PRO 295 HA -0.03 -0.05 0.62 -0.51 4.44 4.47 2kzkA12 PRO 295 HB2 -0.17 0.04 0.01 -0.04 2.28 2.11 2kzkA12 PRO 295 HB3 -0.07 0.06 0.12 -0.04 2.02 2.09 2kzkA12 PRO 295 HG2 -0.33 0.02 0.10 -0.04 2.03 1.77 2kzkA12 PRO 295 HG3 -0.10 0.07 0.11 -0.04 2.03 2.06 2kzkA12 PRO 295 HD2 -0.10 0.04 0.27 -0.04 3.68 3.84 2kzkA12 PRO 295 HD3 -0.03 0.21 0.27 -0.04 3.65 4.05 2kzkA12 HIS 296 H -0.08 0.04 -0.06 -0.55 8.41 7.76 2kzkA12 HIS 296 HA 0.01 0.09 0.49 -0.75 4.63 4.46 2kzkA12 HIS 296 HB2 0.01 -0.03 0.08 -0.04 3.26 3.27 2kzkA12 HIS 296 HB3 0.00 0.09 0.08 -0.04 3.20 3.34 2kzkA12 HIS 296 HD2 0.02 -0.00 0.04 -0.04 6.97 6.98 2kzkA12 HIS 296 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 2kzkA12 GLU 297 H 0.11 0.06 0.11 -0.55 8.60 8.34 2kzkA12 GLU 297 HA 0.04 0.08 0.27 -0.75 4.29 3.93 2kzkA12 GLU 297 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 2kzkA12 GLU 297 HB3 0.02 -0.14 -0.06 -0.04 1.99 1.78 2kzkA12 GLU 297 HG2 0.03 0.01 -0.38 -0.04 2.34 1.95 2kzkA12 GLU 297 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 2kzkA12 ILE 298 H 0.01 0.01 0.04 -0.55 8.25 7.76 2kzkA12 ILE 298 HA 0.00 0.27 0.81 -0.75 4.18 4.50 2kzkA12 ILE 298 HB 0.00 -0.21 0.12 -0.04 1.89 1.76 2kzkA12 ILE 298 HG12 -0.04 0.18 -0.09 -0.04 1.49 1.50 2kzkA12 ILE 298 HG13 -0.01 -0.03 -0.19 -0.04 1.21 0.94 2kzkA12 ILE 298 HG23 -0.01 0.07 -0.36 -0.04 0.93 0.58 2kzkA12 ILE 298 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.65 2kzkA12 GLY 299 H 0.01 0.00 0.08 -0.55 8.43 7.98 2kzkA12 GLY 299 HA2 0.01 0.02 0.41 -0.51 4.01 3.94 2kzkA12 GLY 299 HA3 0.01 0.17 0.93 -0.51 4.01 4.62 2kzkA12 ILE 300 H 0.01 0.14 0.16 -0.55 8.25 8.02 2kzkA12 ILE 300 HA 0.03 0.29 0.51 -0.75 4.18 4.25 2kzkA12 ILE 300 HB 0.01 -0.14 0.13 -0.04 1.89 1.85 2kzkA12 ILE 300 HG12 0.02 0.27 0.02 -0.04 1.49 1.76 2kzkA12 ILE 300 HG13 0.01 -0.17 -0.05 -0.04 1.21 0.97 2kzkA12 ILE 300 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 2kzkA12 ILE 300 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 2kzkA12 LYS 301 H 0.02 -0.24 -0.64 -0.55 8.42 7.01 2kzkA12 LYS 301 HA 0.03 0.22 0.84 -0.75 4.32 4.65 2kzkA12 LYS 301 HB2 0.01 -0.08 0.00 -0.04 1.87 1.76 2kzkA12 LYS 301 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.70 2kzkA12 LYS 301 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 2kzkA12 LYS 301 HG3 0.01 0.11 -0.07 -0.04 1.46 1.46 2kzkA12 LYS 301 HD2 0.01 -0.15 -0.24 -0.04 1.69 1.28 2kzkA12 LYS 301 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 2kzkA12 LYS 301 HE2 0.00 0.08 -0.11 -0.04 2.99 2.92 2kzkA12 LYS 301 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.87 2kzkA12 GLY 302 H 0.02 -0.30 -0.13 -0.55 8.43 7.47 2kzkA12 GLY 302 HA2 0.03 -0.06 0.38 -0.51 4.01 3.84 2kzkA12 GLY 302 HA3 0.01 0.31 0.15 -0.51 4.01 3.97 2kzkA12 GLN 303 H 0.01 0.03 0.16 -0.55 8.47 8.13 2kzkA12 GLN 303 HA -0.04 0.21 0.97 -0.75 4.36 4.75 2kzkA12 GLN 303 HB2 -0.36 -0.04 -0.00 -0.04 2.15 1.70 2kzkA12 GLN 303 HB3 0.18 0.05 -0.01 -0.04 2.02 2.20 2kzkA12 GLN 303 HG2 -0.06 -0.02 -0.17 -0.04 2.40 2.11 2kzkA12 GLN 303 HG3 -0.15 -0.06 -0.15 -0.04 2.39 1.99 2kzkA12 GLN 303 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.83 2kzkA12 GLN 303 HE22 0.05 0.00 -0.04 -0.04 7.69 7.66 2kzkA12 LYS 304 H -0.36 0.30 0.24 -0.55 8.42 8.04 2kzkA12 LYS 304 HA -0.18 0.05 0.61 -0.75 4.32 4.04 2kzkA12 LYS 304 HB2 -0.11 0.11 -0.16 -0.04 1.87 1.66 2kzkA12 LYS 304 HB3 -0.18 0.00 -0.01 -0.04 1.79 1.57 2kzkA12 LYS 304 HG2 -0.12 -0.06 -0.03 -0.04 1.46 1.22 2kzkA12 LYS 304 HG3 -0.22 0.17 -0.01 -0.04 1.46 1.35 2kzkA12 LYS 304 HD2 -0.14 -0.10 0.20 -0.04 1.69 1.60 2kzkA12 LYS 304 HD3 -0.07 0.10 0.07 -0.04 1.68 1.74 2kzkA12 LYS 304 HE2 -0.04 0.10 0.08 -0.04 2.99 3.09 2kzkA12 LYS 304 HE3 -0.10 0.08 0.13 -0.04 2.99 3.06 2kzkA12 GLU 305 H -0.33 0.17 0.21 -0.55 8.60 8.11 2kzkA12 GLU 305 HA -0.43 0.26 0.98 -0.75 4.29 4.34 2kzkA12 GLU 305 HB2 -0.70 0.04 0.10 -0.04 2.09 1.48 2kzkA12 GLU 305 HB3 -0.86 -0.09 0.03 -0.04 1.99 1.04 2kzkA12 GLU 305 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.25 2kzkA12 GLU 305 HG3 -0.37 0.03 -0.13 -0.04 2.34 1.84 2kzkA12 LEU 306 H -0.45 0.01 0.04 -0.55 8.37 7.42 2kzkA12 LEU 306 HA -0.42 0.19 0.64 -0.75 4.35 4.01 2kzkA12 LEU 306 HB2 -0.62 0.10 0.03 -0.04 1.64 1.12 2kzkA12 LEU 306 HB3 -0.77 -0.03 0.15 -0.04 1.64 0.95 2kzkA12 LEU 306 HG -0.36 0.08 -0.26 -0.04 1.64 1.05 2kzkA12 LEU 306 HD13 -1.01 -0.02 -0.06 -0.04 0.93 -0.20 2kzkA12 LEU 306 HD23 -0.07 0.02 0.05 -0.04 0.89 0.85 2kzkA12 TRP 307 H -0.85 0.14 -0.01 -0.55 7.97 6.71 2kzkA12 TRP 307 HA -0.20 -0.05 0.31 -0.75 4.62 3.93 2kzkA12 TRP 307 HB2 0.15 -0.01 -0.01 -0.04 3.23 3.32 2kzkA12 TRP 307 HB3 0.02 0.05 0.08 -0.04 3.23 3.34 2kzkA12 TRP 307 HD1 0.07 0.03 0.05 -0.04 7.22 7.33 2kzkA12 TRP 307 HE1 0.22 0.07 -0.01 -0.04 10.20 10.44 2kzkA12 TRP 307 HE3 -0.02 0.01 0.01 -0.04 7.59 7.55 2kzkA12 TRP 307 HZ2 0.09 0.04 -0.00 -0.04 7.44 7.52 2kzkA12 TRP 307 HZ3 0.03 0.02 -0.01 -0.04 7.13 7.13 2kzkA12 TRP 307 HH2 0.05 0.02 -0.00 -0.04 7.19 7.22 2kzkA12 PHE 308 H 0.06 0.03 0.02 -0.55 8.34 7.89 2kzkA12 PHE 308 HA -0.22 0.26 0.83 -0.75 4.62 4.73 2kzkA12 PHE 308 HB2 0.15 -0.11 0.03 -0.04 3.15 3.18 2kzkA12 PHE 308 HB3 0.34 0.07 0.09 -0.04 3.06 3.51 2kzkA12 PHE 308 HD2 -0.47 0.10 -0.33 -0.04 7.28 6.53 2kzkA12 PHE 308 HE2 -1.21 -0.06 -0.07 -0.04 7.38 5.99 2kzkA12 PHE 308 HZ -1.98 -0.05 -0.01 -0.04 7.32 5.24 2kzkA12 PHE 309 H -0.39 0.03 -0.29 -0.55 8.34 7.14 2kzkA12 PHE 309 HA 0.13 0.13 0.20 -0.75 4.62 4.33 2kzkA12 PHE 309 HB2 0.03 0.07 -0.03 -0.04 3.15 3.18 2kzkA12 PHE 309 HB3 0.01 0.03 0.10 -0.04 3.06 3.16 2kzkA12 PHE 309 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.10 2kzkA12 PHE 309 HE2 -0.32 -0.01 -0.05 -0.04 7.38 6.95 2kzkA12 PHE 309 HZ 0.14 0.01 -0.03 -0.04 7.32 7.39 2kzkA12 PRO 310 HA 0.22 0.01 0.48 -0.51 4.44 4.64 2kzkA12 PRO 310 HB2 0.09 0.10 0.04 -0.04 2.28 2.46 2kzkA12 PRO 310 HB3 0.09 0.01 0.14 -0.04 2.02 2.22 2kzkA12 PRO 310 HG2 0.09 0.09 0.17 -0.04 2.03 2.33 2kzkA12 PRO 310 HG3 0.08 0.01 0.12 -0.04 2.03 2.20 2kzkA12 PRO 310 HD2 0.14 0.14 0.31 -0.04 3.68 4.23 2kzkA12 PRO 310 HD3 0.14 0.09 0.32 -0.04 3.65 4.16 2kzkA12 SER 311 H 0.16 0.39 0.15 -0.55 8.46 8.61 2kzkA12 SER 311 HA 0.19 -0.12 0.27 -0.75 4.49 4.08 2kzkA12 SER 311 HB2 0.09 0.02 -0.02 -0.04 3.95 4.00 2kzkA12 SER 311 HB3 0.09 0.14 0.14 -0.04 3.93 4.25 2kzkA12 LEU 312 H 0.19 0.12 0.11 -0.55 8.37 8.25 2kzkA12 LEU 312 HA 0.16 0.21 0.85 -0.75 4.35 4.82 2kzkA12 LEU 312 HB2 0.30 0.03 -0.06 -0.04 1.64 1.87 2kzkA12 LEU 312 HB3 0.26 0.07 0.12 -0.04 1.64 2.04 2kzkA12 LEU 312 HG 0.34 -0.20 -0.66 -0.04 1.64 1.07 2kzkA12 LEU 312 HD13 0.65 -0.01 -0.10 -0.04 0.93 1.43 2kzkA12 LEU 312 HD23 0.27 0.02 -0.09 -0.04 0.89 1.04 2kzkA12 PRO 313 HA 0.07 0.05 0.54 -0.51 4.44 4.59 2kzkA12 PRO 313 HB2 0.09 0.12 -0.03 -0.04 2.28 2.42 2kzkA12 PRO 313 HB3 0.08 -0.01 0.08 -0.04 2.02 2.12 2kzkA12 PRO 313 HG2 0.18 0.14 0.09 -0.04 2.03 2.40 2kzkA12 PRO 313 HG3 0.11 -0.00 0.07 -0.04 2.03 2.17 2kzkA12 PRO 313 HD2 0.22 0.11 0.23 -0.04 3.68 4.19 2kzkA12 PRO 313 HD3 0.14 0.11 0.21 -0.04 3.65 4.06 2kzkA12 THR 314 H 0.03 0.16 0.19 -0.55 8.28 8.12 2kzkA12 THR 314 HA -0.05 0.21 0.55 -0.75 4.39 4.35 2kzkA12 THR 314 HB -0.01 -0.03 -0.00 -0.04 4.32 4.24 2kzkA12 THR 314 HG23 0.01 0.03 -0.19 -0.04 1.22 1.03 2kzkA12 PRO 315 HA -0.04 0.06 0.32 -0.51 4.44 4.27 2kzkA12 PRO 315 HB2 -0.02 -0.02 -0.00 -0.04 2.28 2.19 2kzkA12 PRO 315 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.93 2kzkA12 PRO 315 HG2 0.01 0.05 0.00 -0.04 2.03 2.05 2kzkA12 PRO 315 HG3 0.00 0.04 -0.02 -0.04 2.03 2.01 2kzkA12 PRO 315 HD2 0.01 0.14 0.19 -0.04 3.68 3.98 2kzkA12 PRO 315 HD3 0.01 0.11 0.28 -0.04 3.65 4.01 2kzkA12 LEU 316 H -0.11 0.12 0.03 -0.55 8.37 7.86 2kzkA12 LEU 316 HA -1.26 0.32 0.58 -0.75 4.35 3.23 2kzkA12 LEU 316 HB2 -0.13 -0.03 0.00 -0.04 1.64 1.45 2kzkA12 LEU 316 HB3 -0.59 -0.02 0.10 -0.04 1.64 1.09 2kzkA12 LEU 316 HG -0.12 -0.05 -0.11 -0.04 1.64 1.32 2kzkA12 LEU 316 HD13 0.29 -0.03 -0.05 -0.04 0.93 1.10 2kzkA12 LEU 316 HD23 -0.13 0.03 -0.03 -0.04 0.89 0.73 2kzkA12 SER 317 H -0.07 -0.11 -0.65 -0.55 8.46 7.08 2kzkA12 SER 317 HA 0.05 0.14 0.05 -0.75 4.49 3.98 2kzkA12 SER 317 HB2 0.02 -0.11 -0.04 -0.04 3.95 3.77 2kzkA12 SER 317 HB3 0.05 0.03 -0.08 -0.04 3.93 3.90 2kzkA12 ASN 318 H 0.12 0.34 0.29 -0.55 8.53 8.74 2kzkA12 ASN 318 HA 0.10 0.01 0.38 -0.75 4.76 4.51 2kzkA12 ASN 318 HB2 0.11 -0.08 -0.32 -0.04 2.88 2.55 2kzkA12 ASN 318 HB3 0.18 0.08 0.41 -0.04 2.79 3.42 2kzkA12 ASN 318 HD21 0.05 -0.02 0.01 -0.04 7.03 7.03 2kzkA12 ASN 318 HD22 0.03 -0.05 0.02 -0.04 7.74 7.70 2kzkA12 TYR 319 H 0.25 0.10 0.19 -0.55 8.29 8.28 2kzkA12 TYR 319 HA 0.02 0.18 0.87 -0.75 4.56 4.88 2kzkA12 TYR 319 HB2 0.06 0.18 0.09 -0.04 3.06 3.35 2kzkA12 TYR 319 HB3 0.06 -0.33 0.14 -0.04 2.98 2.81 2kzkA12 TYR 319 HD2 0.09 -0.16 -0.54 -0.04 7.15 6.50 2kzkA12 TYR 319 HE2 0.09 -0.05 0.02 -0.04 6.85 6.88 2kzkA12 THR 320 H 0.10 -0.06 0.21 -0.55 8.28 7.98 2kzkA12 THR 320 HA 0.00 0.27 0.86 -0.75 4.39 4.77 2kzkA12 THR 320 HB -0.05 -0.14 0.17 -0.04 4.32 4.26 2kzkA12 THR 320 HG23 -0.09 0.01 -0.12 -0.04 1.22 0.97 2kzkA12 MET 321 H 0.07 -0.17 0.35 -0.55 8.47 8.16 2kzkA12 MET 321 HA -0.18 0.03 0.38 -0.75 4.52 4.01 2kzkA12 MET 321 HB2 0.12 -0.03 0.14 -0.04 2.15 2.34 2kzkA12 MET 321 HB3 0.18 -0.03 0.10 -0.04 2.03 2.24 2kzkA12 MET 321 HG2 0.18 -0.04 -0.31 -0.04 2.63 2.42 2kzkA12 MET 321 HG3 0.05 0.38 -0.84 -0.04 2.56 2.11 2kzkA12 MET 321 HE3 0.14 -0.01 -0.06 -0.04 2.10 2.12 2kzkA12 LYS 322 H -0.35 0.51 0.07 -0.55 8.42 8.10 2kzkA12 LYS 322 HA -0.24 0.02 0.98 -0.75 4.32 4.33 2kzkA12 LYS 322 HB2 -0.17 -0.02 0.02 -0.04 1.87 1.66 2kzkA12 LYS 322 HB3 -0.12 0.08 0.30 -0.04 1.79 2.00 2kzkA12 LYS 322 HG2 -0.09 0.01 -0.01 -0.04 1.46 1.33 2kzkA12 LYS 322 HG3 -0.11 -0.08 -0.26 -0.04 1.46 0.97 2kzkA12 LYS 322 HD2 -0.07 -0.04 -0.03 -0.04 1.69 1.51 2kzkA12 LYS 322 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 2kzkA12 LYS 322 HE2 -0.04 0.14 0.01 -0.04 2.99 3.06 2kzkA12 LYS 322 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.84 2kzkA12 VAL 323 H -0.13 0.53 0.33 -0.55 8.24 8.41 2kzkA12 VAL 323 HA -0.09 0.24 0.94 -0.75 4.13 4.46 2kzkA12 VAL 323 HB 0.02 -0.12 -0.03 -0.04 2.12 1.94 2kzkA12 VAL 323 HG13 0.10 0.02 -0.05 -0.04 0.97 0.99 2kzkA12 VAL 323 HG23 0.13 0.06 -0.39 -0.04 0.95 0.71 2kzkA12 VAL 324 H 0.02 0.53 0.37 -0.55 8.24 8.61 2kzkA12 VAL 324 HA -0.02 0.13 0.88 -0.75 4.13 4.37 2kzkA12 VAL 324 HB -0.02 -0.20 -0.36 -0.04 2.12 1.50 2kzkA12 VAL 324 HG13 -0.05 -0.01 -0.60 -0.04 0.97 0.27 2kzkA12 VAL 324 HG23 -0.01 -0.05 -0.05 -0.04 0.95 0.80 2kzkA12 ASN 325 H -0.01 0.32 0.16 -0.55 8.53 8.46 2kzkA12 ASN 325 HA 0.01 0.23 0.91 -0.75 4.76 5.15 2kzkA12 ASN 325 HB2 -0.00 0.11 0.10 -0.04 2.88 3.04 2kzkA12 ASN 325 HB3 -0.00 -0.20 0.18 -0.04 2.79 2.73 2kzkA12 ASN 325 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 2kzkA12 ASN 325 HD22 0.00 0.02 0.02 -0.04 7.74 7.75 2kzkA12 GLN 326 H 0.00 0.17 0.22 -0.55 8.47 8.32 2kzkA12 GLN 326 HA -0.00 0.21 0.54 -0.75 4.36 4.36 2kzkA12 GLN 326 HB2 -0.00 -0.04 0.21 -0.04 2.15 2.28 2kzkA12 GLN 326 HB3 0.00 0.29 0.29 -0.04 2.02 2.55 2kzkA12 GLN 326 HG2 0.00 -0.08 0.10 -0.04 2.40 2.37 2kzkA12 GLN 326 HG3 -0.00 -0.02 -0.26 -0.04 2.39 2.06 2kzkA12 GLN 326 HE21 0.00 0.18 0.06 -0.04 6.97 7.17 2kzkA12 GLN 326 HE22 0.00 -0.03 0.00 -0.04 7.69 7.63 2kzkA12 ASP 327 H -0.01 -0.08 -0.48 -0.55 8.40 7.29 2kzkA12 ASP 327 HA -0.01 0.28 0.80 -0.75 4.63 4.95 2kzkA12 ASP 327 HB2 -0.01 0.01 0.03 -0.04 2.71 2.70 2kzkA12 ASP 327 HB3 -0.01 -0.12 0.00 -0.04 2.70 2.53 2kzkA12 GLY 328 H -0.01 0.44 -0.35 -0.55 8.43 7.97 2kzkA12 GLY 328 HA2 -0.02 0.09 0.23 -0.51 4.01 3.79 2kzkA12 GLY 328 HA3 -0.02 0.11 0.36 -0.51 4.01 3.95 2kzkA12 GLU 329 H -0.02 -0.13 -0.63 -0.55 8.60 7.28 2kzkA12 GLU 329 HA -0.02 0.18 0.60 -0.75 4.29 4.29 2kzkA12 GLU 329 HB2 -0.02 0.06 0.02 -0.04 2.09 2.12 2kzkA12 GLU 329 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.96 2kzkA12 GLU 329 HG2 -0.01 -0.27 -0.02 -0.04 2.34 2.00 2kzkA12 GLU 329 HG3 -0.01 0.17 -0.37 -0.04 2.34 2.09 2kzkA12 THR 330 H -0.03 0.14 0.16 -0.55 8.28 8.00 2kzkA12 THR 330 HA -0.04 0.31 0.72 -0.75 4.39 4.63 2kzkA12 THR 330 HB -0.03 -0.05 0.15 -0.04 4.32 4.35 2kzkA12 THR 330 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 2kzkA12 ILE 331 H -0.02 0.30 0.26 -0.55 8.25 8.24 2kzkA12 ILE 331 HA -0.01 0.18 0.84 -0.75 4.18 4.44 2kzkA12 ILE 331 HB -0.00 -0.01 -0.02 -0.04 1.89 1.82 2kzkA12 ILE 331 HG12 0.00 0.02 -0.24 -0.04 1.49 1.23 2kzkA12 ILE 331 HG13 0.01 0.01 -0.22 -0.04 1.21 0.96 2kzkA12 ILE 331 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.71 2kzkA12 ILE 331 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 2kzkA12 LEU 332 H -0.02 0.21 0.18 -0.55 8.37 8.19 2kzkA12 LEU 332 HA -0.01 0.19 0.63 -0.75 4.35 4.40 2kzkA12 LEU 332 HB2 0.01 -0.04 -0.14 -0.04 1.64 1.42 2kzkA12 LEU 332 HB3 0.00 -0.08 -0.07 -0.04 1.64 1.45 2kzkA12 LEU 332 HG 0.00 0.00 -0.40 -0.04 1.64 1.20 2kzkA12 LEU 332 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 2kzkA12 LEU 332 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.79 2kzkA12 VAL 333 H -0.01 0.14 0.02 -0.55 8.24 7.83 2kzkA12 VAL 333 HA -0.06 0.10 0.64 -0.75 4.13 4.06 2kzkA12 VAL 333 HB -0.05 0.09 0.04 -0.04 2.12 2.16 2kzkA12 VAL 333 HG13 -0.02 -0.01 -0.38 -0.04 0.97 0.51 2kzkA12 VAL 333 HG23 -0.02 0.07 -0.23 -0.04 0.95 0.72 2kzkA12 GLY 334 H -0.02 0.47 0.16 -0.55 8.43 8.50 2kzkA12 GLY 334 HA2 0.02 -0.06 0.42 -0.51 4.01 3.88 2kzkA12 GLY 334 HA3 0.05 0.07 0.27 -0.51 4.01 3.89 2kzkA12 LYS 335 H 0.01 0.19 0.14 -0.55 8.42 8.21 2kzkA12 LYS 335 HA 0.02 0.12 0.28 -0.75 4.32 3.99 2kzkA12 LYS 335 HB2 0.02 0.05 0.07 -0.04 1.87 1.96 2kzkA12 LYS 335 HB3 0.01 0.04 0.16 -0.04 1.79 1.96 2kzkA12 LYS 335 HG2 0.03 0.02 -0.54 -0.04 1.46 0.92 2kzkA12 LYS 335 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 2kzkA12 LYS 335 HD2 0.01 0.27 0.10 -0.04 1.69 2.02 2kzkA12 LYS 335 HD3 0.03 -0.28 0.04 -0.04 1.68 1.42 2kzkA12 LYS 335 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.93 2kzkA12 LYS 335 HE3 0.04 0.07 0.06 -0.04 2.99 3.12 2kzkA12 CYS 336 H 0.05 -0.19 -0.74 -0.55 8.50 7.07 2kzkA12 CYS 336 HA 0.06 -0.02 0.24 -0.75 4.58 4.10 2kzkA12 CYS 336 HB2 0.08 0.16 -0.21 -0.04 2.97 2.96 2kzkA12 CYS 336 HB3 0.09 0.04 0.08 -0.04 2.97 3.14 2kzkA12 ALA 337 H 0.04 0.13 0.02 -0.55 8.40 8.05 2kzkA12 ALA 337 HA 0.04 0.26 0.71 -0.75 4.34 4.59 2kzkA12 ALA 337 HB3 0.03 -0.00 0.03 -0.04 1.41 1.42 2kzkA12 ASP 338 H 0.03 0.17 0.07 -0.55 8.40 8.11 2kzkA12 ASP 338 HA 0.02 0.11 0.52 -0.75 4.63 4.53 2kzkA12 ASP 338 HB2 0.02 -0.00 0.26 -0.04 2.71 2.95 2kzkA12 ASP 338 HB3 0.02 0.05 0.15 -0.04 2.70 2.88 2kzkA12 SER 339 H 0.02 0.67 -0.44 -0.55 8.46 8.17 2kzkA12 SER 339 HA 0.01 0.07 0.50 -0.75 4.49 4.33 2kzkA12 SER 339 HB2 0.03 -0.01 -0.17 -0.04 3.95 3.75 2kzkA12 SER 339 HB3 0.02 -0.14 0.02 -0.04 3.93 3.79 2kzkA12 ASN 340 H 0.01 0.19 0.14 -0.55 8.53 8.32 2kzkA12 ASN 340 HA 0.02 -0.00 0.32 -0.75 4.76 4.35 2kzkA12 ASN 340 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.94 2kzkA12 ASN 340 HB3 -0.01 -0.08 0.14 -0.04 2.79 2.80 2kzkA12 ASN 340 HD21 -0.04 0.22 0.16 -0.04 7.03 7.34 2kzkA12 ASN 340 HD22 -0.03 0.03 0.05 -0.04 7.74 7.75 2kzkA12 GLU 341 H 0.03 -0.10 -0.65 -0.55 8.60 7.33 2kzkA12 GLU 341 HA 0.07 0.18 0.56 -0.75 4.29 4.34 2kzkA12 GLU 341 HB2 0.04 -0.07 0.01 -0.04 2.09 2.04 2kzkA12 GLU 341 HB3 0.09 0.01 -0.09 -0.04 1.99 1.95 2kzkA12 GLU 341 HG2 0.05 0.04 0.06 -0.04 2.34 2.45 2kzkA12 GLU 341 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 2kzkA12 ILE 342 H 0.13 0.39 0.33 -0.55 8.25 8.56 2kzkA12 ILE 342 HA 0.07 0.04 0.70 -0.75 4.18 4.23 2kzkA12 ILE 342 HB 0.12 -0.00 -0.04 -0.04 1.89 1.92 2kzkA12 ILE 342 HG12 0.07 -0.06 -0.04 -0.04 1.49 1.43 2kzkA12 ILE 342 HG13 0.09 0.18 -0.93 -0.04 1.21 0.51 2kzkA12 ILE 342 HG23 0.08 -0.03 -0.09 -0.04 0.93 0.85 2kzkA12 ILE 342 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.83 2kzkA12 THR 343 H 0.02 0.11 0.05 -0.55 8.28 7.91 2kzkA12 THR 343 HA -0.11 0.40 0.95 -0.75 4.39 4.89 2kzkA12 THR 343 HB -0.40 0.06 -0.07 -0.04 4.32 3.87 2kzkA12 THR 343 HG23 -0.01 0.03 -0.36 -0.04 1.22 0.84 2kzkA12 LEU 344 H -0.01 0.52 0.15 -0.55 8.37 8.48 2kzkA12 LEU 344 HA 0.00 0.01 0.25 -0.75 4.35 3.86 2kzkA12 LEU 344 HB2 0.02 0.11 0.11 -0.04 1.64 1.83 2kzkA12 LEU 344 HB3 0.00 -0.01 -0.13 -0.04 1.64 1.47 2kzkA12 LEU 344 HG 0.01 -0.21 -0.40 -0.04 1.64 1.00 2kzkA12 LEU 344 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 2kzkA12 LEU 344 HD23 0.06 0.02 -0.19 -0.04 0.89 0.74 2kzkA12 LYS 345 H -0.01 0.27 0.31 -0.55 8.42 8.43 2kzkA12 LYS 345 HA -0.02 0.20 1.02 -0.75 4.32 4.77 2kzkA12 LYS 345 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 2kzkA12 LYS 345 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 2kzkA12 LYS 345 HG2 -0.01 -0.02 0.26 -0.04 1.46 1.65 2kzkA12 LYS 345 HG3 -0.01 -0.00 0.27 -0.04 1.46 1.68 2kzkA12 LYS 345 HD2 0.00 -0.01 0.09 -0.04 1.69 1.73 2kzkA12 LYS 345 HD3 -0.00 0.03 0.06 -0.04 1.68 1.72 2kzkA12 LYS 345 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 2kzkA12 LYS 345 HE3 -0.01 -0.01 0.08 -0.04 2.99 3.02 2kzkA12 SER 346 H -0.01 0.24 0.23 -0.55 8.46 8.37 2kzkA12 SER 346 HA -0.01 0.01 0.35 -0.75 4.49 4.08 2kzkA12 SER 346 HB2 -0.01 0.14 0.39 -0.04 3.95 4.44 2kzkA12 SER 346 HB3 -0.01 -0.01 -0.38 -0.04 3.93 3.48 2kzkA12 PRO 347 HA -0.02 0.16 0.51 -0.51 4.44 4.58 2kzkA12 PRO 347 HB2 -0.02 0.06 -0.08 -0.04 2.28 2.20 2kzkA12 PRO 347 HB3 -0.03 0.04 -0.03 -0.04 2.02 1.96 2kzkA12 PRO 347 HG2 -0.02 0.07 -0.04 -0.04 2.03 2.01 2kzkA12 PRO 347 HG3 -0.02 0.04 -0.26 -0.04 2.03 1.74 2kzkA12 PRO 347 HD2 -0.01 0.14 0.10 -0.04 3.68 3.86 2kzkA12 PRO 347 HD3 -0.02 0.04 -0.11 -0.04 3.65 3.52 2kzkA12 LEU 348 H -0.01 0.13 -0.10 -0.55 8.37 7.84 2kzkA12 LEU 348 HA -0.01 0.06 0.10 -0.75 4.35 3.76 2kzkA12 LEU 348 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 2kzkA12 LEU 348 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.60 2kzkA12 LEU 348 HG -0.01 -0.00 0.01 -0.04 1.64 1.60 2kzkA12 LEU 348 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2kzkA12 LEU 348 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84