============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 21 0.900 -6.120 26.601 112.521 -99.200 -91.000 TYR 24 0.840 -8.145 27.706 101.770 -99.200 -91.000 PHE 54 1.000 19.604 42.098 81.101 -99.200 -91.000 PHE 65 1.000 2.139 29.767 93.248 -99.200 -91.000 TRP 87 1.040 -28.533 15.561 98.950 -99.200 -91.000 TRP6 87 1.020 -26.701 14.106 98.620 -99.200 -91.000 TYR 91 0.840 -28.886 9.470 107.153 -99.200 -91.000 HIS 107 0.900 -23.783 -15.679 108.924 -99.200 -91.000 TRP 115 1.040 -17.836 -23.219 111.119 -99.200 -91.000 TRP6 115 1.020 -18.233 -22.126 109.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kinB1 ASN 256 HA -0.01 -0.23 0.32 -0.75 4.76 4.08 3kinB1 ASN 256 HB2 -0.01 0.10 0.12 -0.04 2.88 3.05 3kinB1 ASN 256 HB3 -0.02 -0.15 0.05 -0.04 2.79 2.63 3kinB1 ASN 256 HD21 -0.02 0.05 0.03 -0.04 7.03 7.05 3kinB1 ASN 256 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 3kinB1 LYS 257 H -0.00 -0.04 0.22 -0.55 8.42 8.05 3kinB1 LYS 257 HA -0.00 0.25 0.83 -0.75 4.32 4.64 3kinB1 LYS 257 HB2 0.00 0.08 0.14 -0.04 1.87 2.05 3kinB1 LYS 257 HB3 0.00 0.11 -0.01 -0.04 1.79 1.84 3kinB1 LYS 257 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 3kinB1 LYS 257 HG3 0.00 -0.15 -0.05 -0.04 1.46 1.23 3kinB1 LYS 257 HD2 0.00 0.08 0.03 -0.04 1.69 1.76 3kinB1 LYS 257 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 3kinB1 LYS 257 HE2 0.01 0.05 0.14 -0.04 2.99 3.14 3kinB1 LYS 257 HE3 0.01 -0.20 -0.36 -0.04 2.99 2.40 3kinB1 SER 258 H -0.00 -0.04 0.20 -0.55 8.46 8.07 3kinB1 SER 258 HA 0.01 0.18 0.63 -0.75 4.49 4.56 3kinB1 SER 258 HB2 0.01 0.02 0.06 -0.04 3.95 3.99 3kinB1 SER 258 HB3 0.00 0.04 0.14 -0.04 3.93 4.08 3kinB1 LEU 259 H -0.02 0.10 0.01 -0.55 8.37 7.91 3kinB1 LEU 259 HA -0.05 0.10 0.35 -0.75 4.35 4.00 3kinB1 LEU 259 HB2 -0.04 -0.05 0.06 -0.04 1.64 1.58 3kinB1 LEU 259 HB3 -0.07 0.11 -0.05 -0.04 1.64 1.59 3kinB1 LEU 259 HG -0.13 0.08 0.01 -0.04 1.64 1.56 3kinB1 LEU 259 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 3kinB1 LEU 259 HD23 -0.05 0.01 0.03 -0.04 0.89 0.84 3kinB1 SER 260 H -0.01 0.02 -0.60 -0.55 8.46 7.33 3kinB1 SER 260 HA 0.00 0.07 0.18 -0.75 4.49 3.98 3kinB1 SER 260 HB2 0.00 -0.25 0.00 -0.04 3.95 3.66 3kinB1 SER 260 HB3 0.01 0.09 -0.02 -0.04 3.93 3.96 3kinB1 ALA 261 H 0.01 0.32 -0.63 -0.55 8.40 7.56 3kinB1 ALA 261 HA 0.02 0.01 0.31 -0.75 4.34 3.93 3kinB1 ALA 261 HB3 0.03 0.03 0.13 -0.04 1.41 1.55 3kinB1 LEU 262 H 0.02 1.44 0.14 -0.55 8.37 9.43 3kinB1 LEU 262 HA 0.08 -0.04 0.31 -0.75 4.35 3.95 3kinB1 LEU 262 HB2 0.02 -0.11 0.01 -0.04 1.64 1.52 3kinB1 LEU 262 HB3 -0.01 0.01 0.26 -0.04 1.64 1.86 3kinB1 LEU 262 HG 0.20 0.04 -0.21 -0.04 1.64 1.62 3kinB1 LEU 262 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.98 3kinB1 LEU 262 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 3kinB1 GLY 263 H 0.05 0.82 0.04 -0.55 8.43 8.79 3kinB1 GLY 263 HA2 0.30 -0.05 0.35 -0.51 4.01 4.10 3kinB1 GLY 263 HA3 0.10 0.03 0.26 -0.51 4.01 3.89 3kinB1 ASN 264 H 0.04 0.66 -0.21 -0.55 8.53 8.47 3kinB1 ASN 264 HA 0.01 -0.02 0.49 -0.75 4.76 4.49 3kinB1 ASN 264 HB2 0.01 0.14 0.15 -0.04 2.88 3.14 3kinB1 ASN 264 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.74 3kinB1 ASN 264 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.94 3kinB1 ASN 264 HD22 0.00 -0.00 0.01 -0.04 7.74 7.70 3kinB1 VAL 265 H 0.02 0.60 -0.09 -0.55 8.24 8.22 3kinB1 VAL 265 HA -0.12 -0.06 0.26 -0.75 4.13 3.45 3kinB1 VAL 265 HB 0.06 0.13 0.16 -0.04 2.12 2.43 3kinB1 VAL 265 HG13 -0.06 -0.02 -0.26 -0.04 0.97 0.58 3kinB1 VAL 265 HG23 0.00 0.04 -0.16 -0.04 0.95 0.79 3kinB1 ILE 266 H 0.07 0.55 -0.02 -0.55 8.25 8.31 3kinB1 ILE 266 HA -0.03 0.08 0.35 -0.75 4.18 3.82 3kinB1 ILE 266 HB 0.02 -0.02 0.15 -0.04 1.89 1.99 3kinB1 ILE 266 HG12 0.22 0.16 -0.04 -0.04 1.49 1.79 3kinB1 ILE 266 HG13 0.19 -0.07 -0.07 -0.04 1.21 1.22 3kinB1 ILE 266 HG23 -0.36 0.02 -0.15 -0.04 0.93 0.41 3kinB1 ILE 266 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.82 3kinB1 SER 267 H 0.01 0.47 0.01 -0.55 8.46 8.41 3kinB1 SER 267 HA -0.04 0.01 0.34 -0.75 4.49 4.06 3kinB1 SER 267 HB2 0.01 0.17 0.19 -0.04 3.95 4.27 3kinB1 SER 267 HB3 -0.01 -0.02 -0.02 -0.04 3.93 3.83 3kinB1 ALA 268 H -0.03 0.58 -0.23 -0.55 8.40 8.18 3kinB1 ALA 268 HA -0.04 -0.05 0.37 -0.75 4.34 3.87 3kinB1 ALA 268 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.45 3kinB1 LEU 269 H -0.05 0.62 -0.49 -0.55 8.37 7.90 3kinB1 LEU 269 HA -0.04 -0.08 0.86 -0.75 4.35 4.34 3kinB1 LEU 269 HB2 -0.04 0.13 0.23 -0.04 1.64 1.92 3kinB1 LEU 269 HB3 -0.02 0.00 0.01 -0.04 1.64 1.59 3kinB1 LEU 269 HG -0.08 -0.06 -0.07 -0.04 1.64 1.39 3kinB1 LEU 269 HD13 0.09 -0.02 -0.22 -0.04 0.93 0.74 3kinB1 LEU 269 HD23 0.02 -0.03 0.09 -0.04 0.89 0.93 3kinB1 ALA 270 H -0.05 0.82 0.21 -0.55 8.40 8.84 3kinB1 ALA 270 HA -0.04 0.08 0.21 -0.75 4.34 3.83 3kinB1 ALA 270 HB3 -0.06 -0.02 0.05 -0.04 1.41 1.35 3kinB1 GLU 271 H -0.03 0.21 -0.72 -0.55 8.60 7.52 3kinB1 GLU 271 HA -0.02 0.02 0.44 -0.75 4.29 3.98 3kinB1 GLU 271 HB2 -0.03 0.12 0.07 -0.04 2.09 2.21 3kinB1 GLU 271 HB3 -0.02 -0.15 0.04 -0.04 1.99 1.82 3kinB1 GLU 271 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.30 3kinB1 GLU 271 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.32 3kinB1 GLY 272 H -0.02 0.04 0.15 -0.55 8.43 8.05 3kinB1 GLY 272 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 3kinB1 GLY 272 HA3 -0.01 0.14 0.70 -0.51 4.01 4.33 3kinB1 THR 273 H -0.03 -0.03 0.19 -0.55 8.28 7.87 3kinB1 THR 273 HA -0.03 0.06 0.39 -0.75 4.39 4.06 3kinB1 THR 273 HB -0.04 -0.02 0.12 -0.04 4.32 4.35 3kinB1 THR 273 HG23 -0.03 0.07 0.17 -0.04 1.22 1.39 3kinB1 LYS 274 H -0.02 0.15 -0.04 -0.55 8.42 7.96 3kinB1 LYS 274 HA -0.02 -0.04 0.28 -0.75 4.32 3.79 3kinB1 LYS 274 HB2 0.02 0.05 0.09 -0.04 1.87 1.98 3kinB1 LYS 274 HB3 0.03 -0.01 0.15 -0.04 1.79 1.92 3kinB1 LYS 274 HG2 -0.01 -0.01 0.12 -0.04 1.46 1.52 3kinB1 LYS 274 HG3 -0.00 0.10 -0.19 -0.04 1.46 1.33 3kinB1 LYS 274 HD2 0.01 0.00 0.07 -0.04 1.69 1.73 3kinB1 LYS 274 HD3 0.03 -0.00 0.10 -0.04 1.68 1.76 3kinB1 LYS 274 HE2 -0.00 -0.01 0.13 -0.04 2.99 3.06 3kinB1 LYS 274 HE3 -0.00 0.05 0.08 -0.04 2.99 3.08 3kinB1 THR 275 H -0.02 0.11 -0.59 -0.55 8.28 7.23 3kinB1 THR 275 HA 0.13 0.01 0.75 -0.75 4.39 4.53 3kinB1 THR 275 HB -0.09 0.15 0.15 -0.04 4.32 4.49 3kinB1 THR 275 HG23 -0.42 -0.04 -0.06 -0.04 1.22 0.66 3kinB1 HIS 276 H 0.31 0.17 0.08 -0.55 8.41 8.43 3kinB1 HIS 276 HA -0.01 -0.01 0.24 -0.75 4.63 4.10 3kinB1 HIS 276 HB2 -0.02 0.21 0.11 -0.04 3.26 3.52 3kinB1 HIS 276 HB3 -0.01 -0.05 0.11 -0.04 3.20 3.20 3kinB1 HIS 276 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.88 3kinB1 HIS 276 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 3kinB1 VAL 277 H -0.00 -0.00 -0.39 -0.55 8.24 7.29 3kinB1 VAL 277 HA -0.11 0.16 0.36 -0.75 4.13 3.79 3kinB1 VAL 277 HB -0.65 -0.10 -0.03 -0.04 2.12 1.30 3kinB1 VAL 277 HG13 -0.28 0.00 -0.16 -0.04 0.97 0.50 3kinB1 VAL 277 HG23 -0.08 0.00 -0.09 -0.04 0.95 0.74 3kinB1 PRO 278 HA -0.03 0.02 0.25 -0.51 4.44 4.17 3kinB1 PRO 278 HB2 -0.01 -0.07 0.14 -0.04 2.28 2.30 3kinB1 PRO 278 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 3kinB1 PRO 278 HG2 -0.05 0.00 -0.19 -0.04 2.03 1.75 3kinB1 PRO 278 HG3 -0.02 0.04 0.01 -0.04 2.03 2.01 3kinB1 PRO 278 HD2 -0.10 0.15 0.10 -0.04 3.68 3.79 3kinB1 PRO 278 HD3 -0.04 0.29 0.24 -0.04 3.65 4.10 3kinB1 TYR 279 H -0.01 0.55 0.29 -0.55 8.29 8.57 3kinB1 TYR 279 HA 0.02 0.11 0.28 -0.75 4.56 4.21 3kinB1 TYR 279 HB2 0.00 -0.02 0.11 -0.04 3.06 3.11 3kinB1 TYR 279 HB3 0.01 -0.02 -0.12 -0.04 2.98 2.80 3kinB1 TYR 279 HD2 0.01 0.02 -0.02 -0.04 7.15 7.12 3kinB1 TYR 279 HE2 0.01 0.00 -0.06 -0.04 6.85 6.77 3kinB1 ARG 280 H 0.10 0.14 -0.09 -0.55 8.46 8.06 3kinB1 ARG 280 HA 0.06 0.12 0.31 -0.75 4.34 4.07 3kinB1 ARG 280 HB2 0.04 0.01 0.03 -0.04 1.90 1.94 3kinB1 ARG 280 HB3 0.02 0.03 0.09 -0.04 1.80 1.89 3kinB1 ARG 280 HG2 0.03 0.01 -0.01 -0.04 1.67 1.65 3kinB1 ARG 280 HG3 0.05 -0.02 -0.04 -0.04 1.67 1.61 3kinB1 ARG 280 HD2 0.01 0.02 -0.01 -0.04 3.22 3.19 3kinB1 ARG 280 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 3kinB1 ASP 281 H 0.05 0.33 -1.00 -0.55 8.40 7.23 3kinB1 ASP 281 HA 0.02 0.08 0.35 -0.75 4.63 4.32 3kinB1 ASP 281 HB2 0.02 0.29 0.05 -0.04 2.71 3.02 3kinB1 ASP 281 HB3 0.02 -0.06 0.02 -0.04 2.70 2.63 3kinB1 SER 282 H 0.04 0.39 -0.24 -0.55 8.46 8.11 3kinB1 SER 282 HA 0.02 0.16 0.44 -0.75 4.49 4.36 3kinB1 SER 282 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 3kinB1 SER 282 HB3 0.02 0.19 -0.33 -0.04 3.93 3.77 3kinB1 LYS 283 H 0.01 0.17 0.14 -0.55 8.42 8.19 3kinB1 LYS 283 HA 0.01 0.17 0.44 -0.75 4.32 4.18 3kinB1 LYS 283 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 3kinB1 LYS 283 HB3 0.01 0.06 0.08 -0.04 1.79 1.89 3kinB1 LYS 283 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 3kinB1 LYS 283 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 3kinB1 LYS 283 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 3kinB1 LYS 283 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 3kinB1 LYS 283 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 3kinB1 LYS 283 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3kinB1 MET 284 H 0.02 0.03 -0.12 -0.55 8.47 7.85 3kinB1 MET 284 HA 0.02 0.15 0.62 -0.75 4.52 4.55 3kinB1 MET 284 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 3kinB1 MET 284 HB3 0.03 0.03 -0.05 -0.04 2.03 1.99 3kinB1 MET 284 HG2 0.02 0.00 -0.07 -0.04 2.63 2.54 3kinB1 MET 284 HG3 0.01 0.03 0.02 -0.04 2.56 2.59 3kinB1 MET 284 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.96 3kinB1 THR 285 H 0.05 0.05 -0.15 -0.55 8.28 7.68 3kinB1 THR 285 HA 0.11 0.04 0.23 -0.75 4.39 4.01 3kinB1 THR 285 HB 0.17 0.04 0.04 -0.04 4.32 4.54 3kinB1 THR 285 HG23 0.06 -0.04 -0.13 -0.04 1.22 1.07 3kinB1 ARG 286 H 0.04 0.10 -0.84 -0.55 8.46 7.21 3kinB1 ARG 286 HA -0.02 0.09 0.50 -0.75 4.34 4.16 3kinB1 ARG 286 HB2 0.00 0.10 -0.01 -0.04 1.90 1.95 3kinB1 ARG 286 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.66 3kinB1 ARG 286 HG2 0.06 -0.07 -0.40 -0.04 1.67 1.22 3kinB1 ARG 286 HG3 0.04 0.38 0.02 -0.04 1.67 2.07 3kinB1 ARG 286 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 3kinB1 ARG 286 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 3kinB1 ILE 287 H 0.01 0.21 0.04 -0.55 8.25 7.96 3kinB1 ILE 287 HA -0.02 0.07 0.55 -0.75 4.18 4.02 3kinB1 ILE 287 HB 0.01 -0.03 0.27 -0.04 1.89 2.09 3kinB1 ILE 287 HG12 -0.01 -0.01 0.07 -0.04 1.49 1.51 3kinB1 ILE 287 HG13 -0.00 0.10 0.13 -0.04 1.21 1.40 3kinB1 ILE 287 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 3kinB1 ILE 287 HD13 0.00 -0.03 -0.02 -0.04 0.88 0.79 3kinB1 LEU 288 H 0.01 0.72 -0.08 -0.55 8.37 8.48 3kinB1 LEU 288 HA -0.00 0.04 0.37 -0.75 4.35 4.01 3kinB1 LEU 288 HB2 0.06 0.08 -0.11 -0.04 1.64 1.63 3kinB1 LEU 288 HB3 0.05 -0.05 0.05 -0.04 1.64 1.65 3kinB1 LEU 288 HG 0.03 -0.02 -0.04 -0.04 1.64 1.56 3kinB1 LEU 288 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.83 3kinB1 LEU 288 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 3kinB1 GLN 289 H -0.09 0.31 -1.03 -0.55 8.47 7.11 3kinB1 GLN 289 HA -0.37 0.08 0.36 -0.75 4.36 3.68 3kinB1 GLN 289 HB2 -0.44 0.01 0.18 -0.04 2.15 1.86 3kinB1 GLN 289 HB3 -0.26 0.09 0.10 -0.04 2.02 1.90 3kinB1 GLN 289 HG2 -0.50 -0.01 -0.37 -0.04 2.40 1.47 3kinB1 GLN 289 HG3 -1.99 -0.02 -0.02 -0.04 2.39 0.32 3kinB1 GLN 289 HE21 -0.13 -0.02 -0.03 -0.04 6.97 6.75 3kinB1 GLN 289 HE22 -0.22 0.00 -0.08 -0.04 7.69 7.36 3kinB1 ASP 290 H -0.11 0.23 -0.22 -0.55 8.40 7.75 3kinB1 ASP 290 HA -0.08 0.00 0.31 -0.75 4.63 4.11 3kinB1 ASP 290 HB2 -0.06 0.03 0.09 -0.04 2.71 2.74 3kinB1 ASP 290 HB3 -0.03 0.01 -0.08 -0.04 2.70 2.56 3kinB1 SER 291 H -0.02 0.02 -0.30 -0.55 8.46 7.62 3kinB1 SER 291 HA 0.01 -0.00 0.10 -0.75 4.49 3.84 3kinB1 SER 291 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 3kinB1 SER 291 HB3 0.03 0.01 -0.14 -0.04 3.93 3.79 3kinB1 LEU 292 H 0.05 0.78 -0.19 -0.55 8.37 8.46 3kinB1 LEU 292 HA 0.07 0.03 0.39 -0.75 4.35 4.09 3kinB1 LEU 292 HB2 0.18 0.12 0.00 -0.04 1.64 1.90 3kinB1 LEU 292 HB3 0.24 0.00 -0.11 -0.04 1.64 1.74 3kinB1 LEU 292 HG 0.14 -0.08 -0.09 -0.04 1.64 1.57 3kinB1 LEU 292 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 3kinB1 LEU 292 HD23 0.10 -0.02 -0.15 -0.04 0.89 0.78 3kinB1 GLY 293 H 0.10 0.41 -0.08 -0.55 8.43 8.31 3kinB1 GLY 293 HA2 0.07 0.21 0.75 -0.51 4.01 4.53 3kinB1 GLY 293 HA3 0.16 -0.07 0.30 -0.51 4.01 3.89 3kinB1 GLY 294 H 0.02 0.60 -0.03 -0.55 8.43 8.47 3kinB1 GLY 294 HA2 0.01 0.16 0.94 -0.51 4.01 4.61 3kinB1 GLY 294 HA3 -0.01 -0.11 0.35 -0.51 4.01 3.73 3kinB1 ASN 295 H -0.01 0.08 0.11 -0.55 8.53 8.16 3kinB1 ASN 295 HA 0.00 0.18 0.35 -0.75 4.76 4.54 3kinB1 ASN 295 HB2 -0.00 0.09 0.17 -0.04 2.88 3.10 3kinB1 ASN 295 HB3 -0.01 -0.07 0.22 -0.04 2.79 2.89 3kinB1 ASN 295 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 3kinB1 ASN 295 HD22 0.00 -0.04 0.05 -0.04 7.74 7.71 3kinB1 CYS 296 H 0.01 0.35 0.14 -0.55 8.50 8.44 3kinB1 CYS 296 HA 0.01 -0.07 0.35 -0.75 4.58 4.11 3kinB1 CYS 296 HB2 -0.00 0.25 -0.14 -0.04 2.97 3.04 3kinB1 CYS 296 HB3 0.00 0.13 -0.63 -0.04 2.97 2.43 3kinB1 ARG 297 H 0.01 0.13 0.05 -0.55 8.46 8.09 3kinB1 ARG 297 HA 0.01 0.20 0.81 -0.75 4.34 4.61 3kinB1 ARG 297 HB2 0.01 -0.04 0.18 -0.04 1.90 2.00 3kinB1 ARG 297 HB3 0.01 0.06 0.00 -0.04 1.80 1.83 3kinB1 ARG 297 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 3kinB1 ARG 297 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 3kinB1 ARG 297 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3kinB1 ARG 297 HD3 0.01 0.06 -0.02 -0.04 3.22 3.22 3kinB1 THR 298 H 0.01 0.30 0.06 -0.55 8.28 8.11 3kinB1 THR 298 HA 0.02 0.09 0.86 -0.75 4.39 4.60 3kinB1 THR 298 HB 0.02 0.04 -0.03 -0.04 4.32 4.31 3kinB1 THR 298 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.01 3kinB1 THR 299 H 0.02 0.19 0.17 -0.55 8.28 8.12 3kinB1 THR 299 HA 0.02 0.22 0.82 -0.75 4.39 4.70 3kinB1 THR 299 HB 0.02 -0.04 0.04 -0.04 4.32 4.30 3kinB1 THR 299 HG23 0.02 -0.01 -0.19 -0.04 1.22 0.99 3kinB1 ILE 300 H 0.03 0.25 0.04 -0.55 8.25 8.02 3kinB1 ILE 300 HA 0.06 0.16 0.89 -0.75 4.18 4.53 3kinB1 ILE 300 HB 0.05 0.04 0.05 -0.04 1.89 2.00 3kinB1 ILE 300 HG12 0.09 0.06 -0.15 -0.04 1.49 1.45 3kinB1 ILE 300 HG13 0.15 -0.04 -0.11 -0.04 1.21 1.16 3kinB1 ILE 300 HG23 0.17 -0.03 -0.24 -0.04 0.93 0.79 3kinB1 ILE 300 HD13 0.05 0.13 -0.51 -0.04 0.88 0.51 3kinB1 VAL 301 H 0.04 0.18 -0.02 -0.55 8.24 7.89 3kinB1 VAL 301 HA 0.03 0.16 0.68 -0.75 4.13 4.25 3kinB1 VAL 301 HB 0.02 -0.03 0.16 -0.04 2.12 2.23 3kinB1 VAL 301 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 3kinB1 VAL 301 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 3kinB1 ILE 302 H 0.05 0.28 0.04 -0.55 8.25 8.08 3kinB1 ILE 302 HA 0.05 0.03 0.54 -0.75 4.18 4.05 3kinB1 ILE 302 HB 0.07 0.02 -0.06 -0.04 1.89 1.88 3kinB1 ILE 302 HG12 0.06 0.06 0.08 -0.04 1.49 1.65 3kinB1 ILE 302 HG13 0.04 -0.03 0.08 -0.04 1.21 1.26 3kinB1 ILE 302 HG23 0.17 0.01 -0.06 -0.04 0.93 1.01 3kinB1 ILE 302 HD13 0.06 0.00 -0.11 -0.04 0.88 0.79 3kinB1 CYS 303 H 0.02 0.12 0.18 -0.55 8.50 8.27 3kinB1 CYS 303 HA 0.02 0.15 0.79 -0.75 4.58 4.78 3kinB1 CYS 303 HB2 0.00 -0.03 0.11 -0.04 2.97 3.01 3kinB1 CYS 303 HB3 0.01 -0.00 0.06 -0.04 2.97 3.00 3kinB1 CYS 304 H 0.01 0.26 0.16 -0.55 8.50 8.38 3kinB1 CYS 304 HA 0.01 0.11 0.73 -0.75 4.58 4.68 3kinB1 CYS 304 HB2 0.02 0.01 -0.10 -0.04 2.97 2.86 3kinB1 CYS 304 HB3 0.02 0.05 -0.08 -0.04 2.97 2.92 3kinB1 SER 305 H 0.02 0.16 0.15 -0.55 8.46 8.24 3kinB1 SER 305 HA 0.02 0.24 0.88 -0.75 4.49 4.88 3kinB1 SER 305 HB2 0.02 0.07 0.04 -0.04 3.95 4.03 3kinB1 SER 305 HB3 0.03 -0.01 0.13 -0.04 3.93 4.03 3kinB1 PRO 306 HA 0.02 0.17 0.49 -0.51 4.44 4.61 3kinB1 PRO 306 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 3kinB1 PRO 306 HB3 0.02 0.07 0.07 -0.04 2.02 2.13 3kinB1 PRO 306 HG2 0.03 -0.01 -0.01 -0.04 2.03 2.00 3kinB1 PRO 306 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 3kinB1 PRO 306 HD2 0.02 0.04 0.24 -0.04 3.68 3.94 3kinB1 PRO 306 HD3 0.02 0.26 0.24 -0.04 3.65 4.13 3kinB1 SER 307 H 0.05 0.03 -0.27 -0.55 8.46 7.72 3kinB1 SER 307 HA 0.06 0.18 0.62 -0.75 4.49 4.59 3kinB1 SER 307 HB2 0.12 0.12 0.09 -0.04 3.95 4.23 3kinB1 SER 307 HB3 0.09 0.03 0.08 -0.04 3.93 4.09 3kinB1 VAL 308 H 0.00 0.21 0.20 -0.55 8.24 8.10 3kinB1 VAL 308 HA -0.05 0.15 0.42 -0.75 4.13 3.90 3kinB1 VAL 308 HB -0.21 0.04 0.04 -0.04 2.12 1.95 3kinB1 VAL 308 HG13 -0.08 0.03 0.08 -0.04 0.97 0.96 3kinB1 VAL 308 HG23 -0.44 0.01 0.04 -0.04 0.95 0.52 3kinB1 PHE 309 H 0.14 0.07 -0.15 -0.55 8.34 7.84 3kinB1 PHE 309 HA 0.00 0.14 0.47 -0.75 4.62 4.48 3kinB1 PHE 309 HB2 0.00 -0.03 0.02 -0.04 3.15 3.10 3kinB1 PHE 309 HB3 0.00 0.06 0.05 -0.04 3.06 3.13 3kinB1 PHE 309 HD2 0.00 -0.03 0.05 -0.04 7.28 7.26 3kinB1 PHE 309 HE2 0.00 0.03 0.02 -0.04 7.38 7.39 3kinB1 PHE 309 HZ 0.00 0.04 0.01 -0.04 7.32 7.33 3kinB1 ASN 310 H 0.11 0.23 -0.47 -0.55 8.53 7.86 3kinB1 ASN 310 HA 0.06 0.17 0.72 -0.75 4.76 4.96 3kinB1 ASN 310 HB2 0.05 0.12 0.02 -0.04 2.88 3.03 3kinB1 ASN 310 HB3 0.04 -0.04 0.15 -0.04 2.79 2.89 3kinB1 ASN 310 HD21 0.04 0.04 -0.09 -0.04 7.03 6.98 3kinB1 ASN 310 HD22 0.05 0.05 -0.06 -0.04 7.74 7.73 3kinB1 GLU 311 H 0.02 0.33 -0.49 -0.55 8.60 7.90 3kinB1 GLU 311 HA 0.01 0.06 0.30 -0.75 4.29 3.90 3kinB1 GLU 311 HB2 -0.03 0.02 0.21 -0.04 2.09 2.25 3kinB1 GLU 311 HB3 -0.02 0.02 0.10 -0.04 1.99 2.05 3kinB1 GLU 311 HG2 -0.01 -0.05 -0.17 -0.04 2.34 2.07 3kinB1 GLU 311 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 3kinB1 ALA 312 H 0.01 0.19 -0.20 -0.55 8.40 7.86 3kinB1 ALA 312 HA 0.01 0.08 0.42 -0.75 4.34 4.08 3kinB1 ALA 312 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3kinB1 GLU 313 H 0.02 0.15 -0.17 -0.55 8.60 8.05 3kinB1 GLU 313 HA 0.01 0.04 0.44 -0.75 4.29 4.02 3kinB1 GLU 313 HB2 0.02 0.06 0.17 -0.04 2.09 2.29 3kinB1 GLU 313 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 3kinB1 GLU 313 HG2 0.01 -0.02 0.03 -0.04 2.34 2.33 3kinB1 GLU 313 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3kinB1 THR 314 H 0.02 0.71 -0.02 -0.55 8.28 8.44 3kinB1 THR 314 HA 0.02 -0.05 0.36 -0.75 4.39 3.97 3kinB1 THR 314 HB 0.01 0.08 0.13 -0.04 4.32 4.50 3kinB1 THR 314 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.07 3kinB1 LYS 315 H 0.01 0.70 -0.10 -0.55 8.42 8.47 3kinB1 LYS 315 HA 0.02 -0.04 0.32 -0.75 4.32 3.87 3kinB1 LYS 315 HB2 0.01 0.17 0.21 -0.04 1.87 2.22 3kinB1 LYS 315 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 3kinB1 LYS 315 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 3kinB1 LYS 315 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 3kinB1 LYS 315 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 3kinB1 LYS 315 HD3 0.00 0.05 0.04 -0.04 1.68 1.73 3kinB1 LYS 315 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3kinB1 LYS 315 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3kinB1 SER 316 H 0.02 0.46 -0.09 -0.55 8.46 8.30 3kinB1 SER 316 HA 0.03 -0.02 0.38 -0.75 4.49 4.14 3kinB1 SER 316 HB2 0.02 0.09 0.22 -0.04 3.95 4.24 3kinB1 SER 316 HB3 0.02 -0.03 -0.01 -0.04 3.93 3.86 3kinB1 THR 317 H 0.03 0.71 0.01 -0.55 8.28 8.47 3kinB1 THR 317 HA 0.05 -0.05 0.44 -0.75 4.39 4.08 3kinB1 THR 317 HB 0.03 0.06 0.15 -0.04 4.32 4.51 3kinB1 THR 317 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 3kinB1 LEU 318 H 0.04 0.67 -0.03 -0.55 8.37 8.51 3kinB1 LEU 318 HA 0.05 -0.05 0.34 -0.75 4.35 3.93 3kinB1 LEU 318 HB2 0.03 0.23 0.17 -0.04 1.64 2.03 3kinB1 LEU 318 HB3 0.02 -0.06 0.03 -0.04 1.64 1.60 3kinB1 LEU 318 HG 0.03 0.13 0.01 -0.04 1.64 1.76 3kinB1 LEU 318 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 3kinB1 LEU 318 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 3kinB1 MET 319 H 0.05 0.55 -0.17 -0.55 8.47 8.35 3kinB1 MET 319 HA 0.02 -0.03 0.43 -0.75 4.52 4.18 3kinB1 MET 319 HB2 0.05 0.16 0.14 -0.04 2.15 2.45 3kinB1 MET 319 HB3 0.03 -0.06 0.04 -0.04 2.03 2.01 3kinB1 MET 319 HG2 0.02 -0.01 0.02 -0.04 2.63 2.63 3kinB1 MET 319 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.50 3kinB1 MET 319 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 3kinB1 PHE 320 H 0.18 0.60 -0.13 -0.55 8.34 8.44 3kinB1 PHE 320 HA 0.00 0.02 0.56 -0.75 4.62 4.45 3kinB1 PHE 320 HB2 0.00 -0.03 0.11 -0.04 3.15 3.19 3kinB1 PHE 320 HB3 0.01 0.12 0.20 -0.04 3.06 3.34 3kinB1 PHE 320 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 3kinB1 PHE 320 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.20 3kinB1 PHE 320 HZ 0.01 -0.00 -0.10 -0.04 7.32 7.19 3kinB1 GLY 321 H 0.16 0.46 -0.03 -0.55 8.43 8.47 3kinB1 GLY 321 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 3kinB1 GLY 321 HA3 0.05 0.04 0.34 -0.51 4.01 3.93 3kinB1 GLN 322 H 0.00 0.81 0.12 -0.55 8.47 8.85 3kinB1 GLN 322 HA -0.02 -0.02 0.32 -0.75 4.36 3.89 3kinB1 GLN 322 HB2 -0.01 0.04 0.21 -0.04 2.15 2.36 3kinB1 GLN 322 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.93 3kinB1 GLN 322 HG2 0.01 0.08 -0.00 -0.04 2.40 2.44 3kinB1 GLN 322 HG3 0.00 -0.05 -0.04 -0.04 2.39 2.26 3kinB1 GLN 322 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.91 3kinB1 GLN 322 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 3kinB1 ARG 323 H -0.07 0.50 -0.18 -0.55 8.46 8.16 3kinB1 ARG 323 HA -0.07 0.05 0.46 -0.75 4.34 4.02 3kinB1 ARG 323 HB2 -0.13 0.09 0.15 -0.04 1.90 1.97 3kinB1 ARG 323 HB3 -0.10 -0.06 -0.01 -0.04 1.80 1.58 3kinB1 ARG 323 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 3kinB1 ARG 323 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.61 3kinB1 ARG 323 HD2 -0.04 0.04 0.03 -0.04 3.22 3.20 3kinB1 ARG 323 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.15 3kinB1 ALA 324 H -0.26 0.52 -0.21 -0.55 8.40 7.90 3kinB1 ALA 324 HA -0.24 -0.03 0.45 -0.75 4.34 3.77 3kinB1 ALA 324 HB3 -0.38 -0.01 0.12 -0.04 1.41 1.10 3kinB1 LYS 325 H -0.09 0.64 -0.06 -0.55 8.42 8.36 3kinB1 LYS 325 HA -0.04 -0.03 0.41 -0.75 4.32 3.91 3kinB1 LYS 325 HB2 -0.04 0.21 0.13 -0.04 1.87 2.13 3kinB1 LYS 325 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 3kinB1 LYS 325 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.48 3kinB1 LYS 325 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 3kinB1 LYS 325 HD2 -0.00 -0.08 -0.00 -0.04 1.69 1.57 3kinB1 LYS 325 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 3kinB1 LYS 325 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.89 3kinB1 LYS 325 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3kinB1 THR 326 H -0.06 0.31 -0.73 -0.55 8.28 7.25 3kinB1 THR 326 HA -0.02 0.14 0.88 -0.75 4.39 4.63 3kinB1 THR 326 HB -0.02 -0.07 0.17 -0.04 4.32 4.36 3kinB1 THR 326 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.13 3kinB1 ILE 327 H -0.04 0.48 -0.09 -0.55 8.25 8.05 3kinB1 ILE 327 HA -0.02 0.13 0.71 -0.75 4.18 4.25 3kinB1 ILE 327 HB -0.03 0.05 0.15 -0.04 1.89 2.02 3kinB1 ILE 327 HG12 -0.03 -0.08 -0.04 -0.04 1.49 1.31 3kinB1 ILE 327 HG13 -0.05 0.03 -0.15 -0.04 1.21 1.00 3kinB1 ILE 327 HG23 0.01 0.03 -0.04 -0.04 0.93 0.89 3kinB1 ILE 327 HD13 -0.10 -0.01 0.10 -0.04 0.88 0.84 3kinB1 LYS 328 H 0.00 0.19 0.12 -0.55 8.42 8.18 3kinB1 LYS 328 HA 0.00 0.14 0.97 -0.75 4.32 4.67 3kinB1 LYS 328 HB2 -0.00 0.05 -0.01 -0.04 1.87 1.86 3kinB1 LYS 328 HB3 0.00 -0.04 -0.00 -0.04 1.79 1.71 3kinB1 LYS 328 HG2 0.00 -0.05 -0.04 -0.04 1.46 1.33 3kinB1 LYS 328 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 3kinB1 LYS 328 HD2 -0.00 -0.09 -0.01 -0.04 1.69 1.54 3kinB1 LYS 328 HD3 -0.00 0.20 0.00 -0.04 1.68 1.84 3kinB1 LYS 328 HE2 -0.01 0.04 -0.33 -0.04 2.99 2.66 3kinB1 LYS 328 HE3 -0.01 -0.09 -0.07 -0.04 2.99 2.78 3kinB1 ASN 329 H 0.01 0.15 0.13 -0.55 8.53 8.27 3kinB1 ASN 329 HA 0.02 0.17 0.67 -0.75 4.76 4.86 3kinB1 ASN 329 HB2 0.01 -0.10 0.16 -0.04 2.88 2.92 3kinB1 ASN 329 HB3 0.01 0.13 0.05 -0.04 2.79 2.95 3kinB1 ASN 329 HD21 0.02 0.30 -0.08 -0.04 7.03 7.23 3kinB1 ASN 329 HD22 0.01 -0.17 0.04 -0.04 7.74 7.59 3kinB1 THR 330 H 0.01 0.21 -0.02 -0.55 8.28 7.93 3kinB1 THR 330 HA 0.01 0.14 0.77 -0.75 4.39 4.55 3kinB1 THR 330 HB 0.01 -0.07 0.17 -0.04 4.32 4.39 3kinB1 THR 330 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 3kinB1 VAL 331 H 0.01 0.27 -0.01 -0.55 8.24 7.96 3kinB1 VAL 331 HA 0.01 -0.01 0.50 -0.75 4.13 3.87 3kinB1 VAL 331 HB 0.01 -0.07 -0.11 -0.04 2.12 1.91 3kinB1 VAL 331 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 3kinB1 VAL 331 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 3kinB1 SER 332 H 0.02 0.16 0.02 -0.55 8.46 8.10 3kinB1 SER 332 HA 0.02 0.04 0.64 -0.75 4.49 4.44 3kinB1 SER 332 HB2 0.02 0.10 -0.42 -0.04 3.95 3.61 3kinB1 SER 332 HB3 0.02 -0.02 0.04 -0.04 3.93 3.94 3kinB1 VAL 333 H 0.03 0.10 0.07 -0.55 8.24 7.89 3kinB1 VAL 333 HA 0.03 -0.01 0.27 -0.75 4.13 3.66 3kinB1 VAL 333 HB 0.02 0.01 0.07 -0.04 2.12 2.18 3kinB1 VAL 333 HG13 0.02 0.01 0.06 -0.04 0.97 1.01 3kinB1 VAL 333 HG23 0.04 0.00 -0.25 -0.04 0.95 0.70 3kinB1 ASN 334 H 0.03 0.09 0.16 -0.55 8.53 8.26 3kinB1 ASN 334 HA 0.07 0.16 0.80 -0.75 4.76 5.03 3kinB1 ASN 334 HB2 0.03 -0.05 0.17 -0.04 2.88 2.99 3kinB1 ASN 334 HB3 0.05 0.02 0.03 -0.04 2.79 2.84 3kinB1 ASN 334 HD21 0.02 0.05 -0.03 -0.04 7.03 7.03 3kinB1 ASN 334 HD22 0.02 -0.08 0.07 -0.04 7.74 7.71 3kinB1 LEU 335 H 0.15 0.23 0.18 -0.55 8.37 8.38 3kinB1 LEU 335 HA 0.06 0.11 0.77 -0.75 4.35 4.54 3kinB1 LEU 335 HB2 0.28 0.04 0.12 -0.04 1.64 2.03 3kinB1 LEU 335 HB3 0.11 -0.03 -0.15 -0.04 1.64 1.53 3kinB1 LEU 335 HG 0.07 0.02 -0.19 -0.04 1.64 1.49 3kinB1 LEU 335 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 3kinB1 LEU 335 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.77 3kinB1 GLU 336 H 0.04 0.18 0.14 -0.55 8.60 8.42 3kinB1 GLU 336 HA 0.14 0.21 0.91 -0.75 4.29 4.79 3kinB1 GLU 336 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 3kinB1 GLU 336 HB3 0.03 -0.03 0.07 -0.04 1.99 2.02 3kinB1 GLU 336 HG2 0.04 -0.02 -0.04 -0.04 2.34 2.28 3kinB1 GLU 336 HG3 0.08 0.03 0.01 -0.04 2.34 2.41 3kinB1 LEU 337 H 0.28 0.34 0.20 -0.55 8.37 8.65 3kinB1 LEU 337 HA -0.07 0.13 0.90 -0.75 4.35 4.56 3kinB1 LEU 337 HB2 -1.08 0.07 -0.02 -0.04 1.64 0.57 3kinB1 LEU 337 HB3 -0.49 -0.17 0.07 -0.04 1.64 1.00 3kinB1 LEU 337 HG -0.29 -0.03 -0.75 -0.04 1.64 0.53 3kinB1 LEU 337 HD13 -1.56 0.01 -0.16 -0.04 0.93 -0.82 3kinB1 LEU 337 HD23 -0.31 -0.00 -0.01 -0.04 0.89 0.53 3kinB1 THR 338 H -0.03 0.07 0.16 -0.55 8.28 7.93 3kinB1 THR 338 HA 0.09 0.19 0.48 -0.75 4.39 4.38 3kinB1 THR 338 HB 0.04 0.07 0.21 -0.04 4.32 4.60 3kinB1 THR 338 HG23 -0.01 0.05 0.12 -0.04 1.22 1.34 3kinB1 ALA 339 H 0.09 0.19 0.19 -0.55 8.40 8.32 3kinB1 ALA 339 HA 0.25 0.20 0.56 -0.75 4.34 4.60 3kinB1 ALA 339 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 3kinB1 GLU 340 H 0.06 0.02 -0.05 -0.55 8.60 8.08 3kinB1 GLU 340 HA 0.05 0.14 0.35 -0.75 4.29 4.08 3kinB1 GLU 340 HB2 0.02 -0.03 0.15 -0.04 2.09 2.20 3kinB1 GLU 340 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 3kinB1 GLU 340 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 3kinB1 GLU 340 HG3 0.01 0.04 -0.00 -0.04 2.34 2.35 3kinB1 GLU 341 H -0.02 0.03 -0.17 -0.55 8.60 7.89 3kinB1 GLU 341 HA -0.09 0.06 0.36 -0.75 4.29 3.86 3kinB1 GLU 341 HB2 -0.25 0.01 0.08 -0.04 2.09 1.89 3kinB1 GLU 341 HB3 -0.37 0.09 -0.00 -0.04 1.99 1.67 3kinB1 GLU 341 HG2 -0.13 0.09 0.06 -0.04 2.34 2.32 3kinB1 GLU 341 HG3 -0.08 -0.07 0.08 -0.04 2.34 2.24 3kinB1 TRP 342 H 0.05 0.34 -0.37 -0.55 7.97 7.44 3kinB1 TRP 342 HA 0.04 0.01 0.31 -0.75 4.62 4.22 3kinB1 TRP 342 HB2 0.00 0.04 0.11 -0.04 3.23 3.34 3kinB1 TRP 342 HB3 -0.00 0.01 -0.02 -0.04 3.23 3.18 3kinB1 TRP 342 HD1 -0.00 0.24 -0.13 -0.04 7.22 7.29 3kinB1 TRP 342 HE1 0.00 -0.02 0.05 -0.04 10.20 10.20 3kinB1 TRP 342 HE3 0.04 -0.03 0.03 -0.04 7.59 7.59 3kinB1 TRP 342 HZ2 0.01 0.08 -0.02 -0.04 7.44 7.46 3kinB1 TRP 342 HZ3 0.03 0.01 -0.03 -0.04 7.13 7.10 3kinB1 TRP 342 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 3kinB1 LYS 343 H 0.17 0.61 -0.22 -0.55 8.42 8.43 3kinB1 LYS 343 HA 0.21 0.06 0.59 -0.75 4.32 4.42 3kinB1 LYS 343 HB2 0.10 0.08 0.12 -0.04 1.87 2.13 3kinB1 LYS 343 HB3 0.09 0.01 0.11 -0.04 1.79 1.96 3kinB1 LYS 343 HG2 0.15 -0.03 0.04 -0.04 1.46 1.59 3kinB1 LYS 343 HG3 0.07 0.00 0.04 -0.04 1.46 1.53 3kinB1 LYS 343 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 3kinB1 LYS 343 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.65 3kinB1 LYS 343 HE2 0.08 -0.00 -0.07 -0.04 2.99 2.95 3kinB1 LYS 343 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.97 3kinB1 LYS 344 H 0.07 0.63 0.02 -0.55 8.42 8.59 3kinB1 LYS 344 HA 0.05 0.04 0.45 -0.75 4.32 4.11 3kinB1 LYS 344 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 3kinB1 LYS 344 HB3 -0.01 0.02 0.18 -0.04 1.79 1.93 3kinB1 LYS 344 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.28 3kinB1 LYS 344 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3kinB1 LYS 344 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 3kinB1 LYS 344 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.56 3kinB1 LYS 344 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3kinB1 LYS 344 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 3kinB1 LYS 345 H 0.01 0.78 0.13 -0.55 8.42 8.77 3kinB1 LYS 345 HA 0.00 -0.02 0.42 -0.75 4.32 3.97 3kinB1 LYS 345 HB2 -0.05 -0.03 0.08 -0.04 1.87 1.83 3kinB1 LYS 345 HB3 -0.12 0.07 0.10 -0.04 1.79 1.80 3kinB1 LYS 345 HG2 0.24 0.12 -0.08 -0.04 1.46 1.70 3kinB1 LYS 345 HG3 0.13 -0.02 -0.20 -0.04 1.46 1.33 3kinB1 LYS 345 HD2 -0.67 -0.05 -0.14 -0.04 1.69 0.78 3kinB1 LYS 345 HD3 -0.42 0.02 -0.07 -0.04 1.68 1.17 3kinB1 LYS 345 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 3kinB1 LYS 345 HE3 -0.32 -0.03 -0.05 -0.04 2.99 2.55 3kinB1 TYR 346 H 0.27 0.34 -0.58 -0.55 8.29 7.77 3kinB1 TYR 346 HA 0.10 0.01 0.43 -0.75 4.56 4.34 3kinB1 TYR 346 HB2 0.15 0.01 0.13 -0.04 3.06 3.31 3kinB1 TYR 346 HB3 0.11 0.11 0.22 -0.04 2.98 3.38 3kinB1 TYR 346 HD2 0.06 0.03 -0.01 -0.04 7.15 7.18 3kinB1 TYR 346 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79 3kinB1 GLU 347 H 0.10 0.48 -0.16 -0.55 8.60 8.48 3kinB1 GLU 347 HA -0.20 0.01 0.36 -0.75 4.29 3.71 3kinB1 GLU 347 HB2 0.01 0.20 0.28 -0.04 2.09 2.54 3kinB1 GLU 347 HB3 -0.02 -0.09 0.00 -0.04 1.99 1.84 3kinB1 GLU 347 HG2 0.04 -0.06 0.04 -0.04 2.34 2.32 3kinB1 GLU 347 HG3 0.12 0.28 0.12 -0.04 2.34 2.82 3kinB1 LYS 348 H -0.02 0.63 -0.05 -0.55 8.42 8.43 3kinB1 LYS 348 HA -0.03 -0.01 0.50 -0.75 4.32 4.03 3kinB1 LYS 348 HB2 -0.01 0.03 0.14 -0.04 1.87 1.98 3kinB1 LYS 348 HB3 -0.01 0.15 0.21 -0.04 1.79 2.10 3kinB1 LYS 348 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 3kinB1 LYS 348 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 3kinB1 LYS 348 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 3kinB1 LYS 348 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 3kinB1 LYS 348 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 3kinB1 LYS 348 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 3kinB1 GLU 349 H -0.03 0.79 -0.04 -0.55 8.60 8.78 3kinB1 GLU 349 HA -0.03 -0.07 0.34 -0.75 4.29 3.78 3kinB1 GLU 349 HB2 0.04 0.07 0.17 -0.04 2.09 2.32 3kinB1 GLU 349 HB3 0.00 0.08 0.15 -0.04 1.99 2.18 3kinB1 GLU 349 HG2 0.06 0.01 0.08 -0.04 2.34 2.45 3kinB1 GLU 349 HG3 0.01 -0.05 0.18 -0.04 2.34 2.45 3kinB1 LYS 350 H -0.12 0.28 -1.44 -0.55 8.42 6.59 3kinB1 LYS 350 HA -0.13 0.08 0.89 -0.75 4.32 4.41 3kinB1 LYS 350 HB2 -0.48 0.25 0.01 -0.04 1.87 1.62 3kinB1 LYS 350 HB3 -0.19 0.04 0.10 -0.04 1.79 1.70 3kinB1 LYS 350 HG2 -0.11 -0.10 0.16 -0.04 1.46 1.36 3kinB1 LYS 350 HG3 -0.28 0.02 0.05 -0.04 1.46 1.21 3kinB1 LYS 350 HD2 -0.18 0.02 0.00 -0.04 1.69 1.49 3kinB1 LYS 350 HD3 -0.07 -0.04 0.02 -0.04 1.68 1.54 3kinB1 LYS 350 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3kinB1 LYS 350 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3kinB1 GLU 351 H -0.07 0.68 0.39 -0.55 8.60 9.06 3kinB1 GLU 351 HA -0.04 0.07 0.64 -0.75 4.29 4.20 3kinB1 GLU 351 HB2 -0.04 0.14 0.33 -0.04 2.09 2.48 3kinB1 GLU 351 HB3 -0.03 -0.06 0.06 -0.04 1.99 1.93 3kinB1 GLU 351 HG2 -0.03 -0.03 0.07 -0.04 2.34 2.31 3kinB1 GLU 351 HG3 -0.04 0.14 0.05 -0.04 2.34 2.45 3kinB1 LYS 352 H -0.04 0.38 0.09 -0.55 8.42 8.30 3kinB1 LYS 352 HA -0.02 0.06 0.45 -0.75 4.32 4.06 3kinB1 LYS 352 HB2 -0.02 0.03 0.01 -0.04 1.87 1.85 3kinB1 LYS 352 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 3kinB1 LYS 352 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.42 3kinB1 LYS 352 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 3kinB1 LYS 352 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 3kinB1 LYS 352 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 3kinB1 LYS 352 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3kinB1 LYS 352 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 3kinB1 ASN 353 H -0.04 0.10 -0.53 -0.55 8.53 7.52 3kinB1 ASN 353 HA -0.01 0.04 0.29 -0.75 4.76 4.32 3kinB1 ASN 353 HB2 -0.03 0.14 0.12 -0.04 2.88 3.07 3kinB1 ASN 353 HB3 -0.04 0.12 0.15 -0.04 2.79 2.97 3kinB1 ASN 353 HD21 0.01 -0.01 0.00 -0.04 7.03 6.98 3kinB1 ASN 353 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 3kinB1 LYS 354 H -0.03 0.49 -0.18 -0.55 8.42 8.15 3kinB1 LYS 354 HA -0.01 -0.01 0.32 -0.75 4.32 3.86 3kinB1 LYS 354 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.81 3kinB1 LYS 354 HB3 -0.02 0.01 0.15 -0.04 1.79 1.89 3kinB1 LYS 354 HG2 -0.03 0.03 0.26 -0.04 1.46 1.69 3kinB1 LYS 354 HG3 -0.02 0.20 0.11 -0.04 1.46 1.71 3kinB1 LYS 354 HD2 -0.02 0.07 0.14 -0.04 1.69 1.84 3kinB1 LYS 354 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.55 3kinB1 LYS 354 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.94 3kinB1 LYS 354 HE3 -0.02 -0.00 0.10 -0.04 2.99 3.02 3kinB1 ALA 355 H -0.02 0.57 -0.23 -0.55 8.40 8.17 3kinB1 ALA 355 HA -0.01 -0.05 0.36 -0.75 4.34 3.87 3kinB1 ALA 355 HB3 -0.01 0.01 0.17 -0.04 1.41 1.54 3kinB1 LEU 356 H -0.01 0.77 0.07 -0.55 8.37 8.66 3kinB1 LEU 356 HA 0.01 -0.09 0.35 -0.75 4.35 3.86 3kinB1 LEU 356 HB2 0.00 0.19 0.16 -0.04 1.64 1.95 3kinB1 LEU 356 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 3kinB1 LEU 356 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 3kinB1 LEU 356 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 3kinB1 LEU 356 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 3kinB1 LYS 357 H 0.00 0.61 -0.26 -0.55 8.42 8.21 3kinB1 LYS 357 HA 0.01 -0.07 0.33 -0.75 4.32 3.85 3kinB1 LYS 357 HB2 0.00 0.29 0.25 -0.04 1.87 2.37 3kinB1 LYS 357 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 3kinB1 LYS 357 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 3kinB1 LYS 357 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 3kinB1 LYS 357 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3kinB1 LYS 357 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3kinB1 LYS 357 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 3kinB1 LYS 357 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 3kinB1 SER 358 H 0.00 0.49 0.05 -0.55 8.46 8.45 3kinB1 SER 358 HA 0.02 -0.03 0.36 -0.75 4.49 4.08 3kinB1 SER 358 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.92 3kinB1 SER 358 HB3 -0.01 0.07 0.17 -0.04 3.93 4.13 3kinB1 VAL 359 H 0.00 0.40 -0.04 -0.55 8.24 8.05 3kinB1 VAL 359 HA 0.04 -0.04 0.40 -0.75 4.13 3.77 3kinB1 VAL 359 HB 0.03 -0.07 0.12 -0.04 2.12 2.16 3kinB1 VAL 359 HG13 -0.02 0.04 0.01 -0.04 0.97 0.96 3kinB1 VAL 359 HG23 0.03 0.07 0.01 -0.04 0.95 1.02 3kinB1 ILE 360 H 0.03 0.86 -0.10 -0.55 8.25 8.50 3kinB1 ILE 360 HA 0.05 -0.06 0.45 -0.75 4.18 3.87 3kinB1 ILE 360 HB 0.03 0.19 0.19 -0.04 1.89 2.25 3kinB1 ILE 360 HG12 0.03 -0.07 0.03 -0.04 1.49 1.44 3kinB1 ILE 360 HG13 0.02 0.11 -0.03 -0.04 1.21 1.27 3kinB1 ILE 360 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.77 3kinB1 ILE 360 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 3kinB1 GLN 361 H 0.04 0.79 0.13 -0.55 8.47 8.89 3kinB1 GLN 361 HA 0.03 -0.03 0.47 -0.75 4.36 4.08 3kinB1 GLN 361 HB2 0.03 0.06 0.07 -0.04 2.15 2.26 3kinB1 GLN 361 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 3kinB1 GLN 361 HG2 0.02 -0.04 0.11 -0.04 2.40 2.45 3kinB1 GLN 361 HG3 0.02 -0.02 0.04 -0.04 2.39 2.39 3kinB1 GLN 361 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 3kinB1 GLN 361 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 3kinB1 HIS 362 H 0.13 0.42 -0.57 -0.55 8.41 7.85 3kinB1 HIS 362 HA -0.00 0.00 0.52 -0.75 4.63 4.39 3kinB1 HIS 362 HB2 0.00 0.01 0.05 -0.04 3.26 3.29 3kinB1 HIS 362 HB3 0.02 0.05 0.34 -0.04 3.20 3.56 3kinB1 HIS 362 HD2 -0.03 0.00 0.01 -0.04 6.97 6.90 3kinB1 HIS 362 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 3kinB1 LEU 363 H 0.14 0.51 0.18 -0.55 8.37 8.66 3kinB1 LEU 363 HA 0.02 -0.06 0.34 -0.75 4.35 3.90 3kinB1 LEU 363 HB2 0.07 0.14 0.26 -0.04 1.64 2.06 3kinB1 LEU 363 HB3 0.06 -0.02 0.07 -0.04 1.64 1.71 3kinB1 LEU 363 HG 0.12 -0.06 0.11 -0.04 1.64 1.78 3kinB1 LEU 363 HD13 0.10 0.04 0.07 -0.04 0.93 1.10 3kinB1 LEU 363 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 3kinB1 GLU 364 H 0.04 0.52 -0.11 -0.55 8.60 8.50 3kinB1 GLU 364 HA 0.03 -0.06 0.30 -0.75 4.29 3.80 3kinB1 GLU 364 HB2 0.03 0.24 0.16 -0.04 2.09 2.47 3kinB1 GLU 364 HB3 0.02 0.00 -0.03 -0.04 1.99 1.94 3kinB1 GLU 364 HG2 0.02 -0.02 0.00 -0.04 2.34 2.30 3kinB1 GLU 364 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 3kinB1 VAL 365 H -0.01 0.51 -0.25 -0.55 8.24 7.95 3kinB1 VAL 365 HA -0.00 -0.07 0.45 -0.75 4.13 3.75 3kinB1 VAL 365 HB -0.02 0.27 0.28 -0.04 2.12 2.61 3kinB1 VAL 365 HG13 -0.13 0.06 0.05 -0.04 0.97 0.91 3kinB1 VAL 365 HG23 -0.02 -0.04 0.06 -0.04 0.95 0.91 3kinB1 GLU 366 H -0.11 0.47 -0.01 -0.55 8.60 8.40 3kinB1 GLU 366 HA -0.07 0.02 0.40 -0.75 4.29 3.88 3kinB1 GLU 366 HB2 -0.24 0.01 0.10 -0.04 2.09 1.91 3kinB1 GLU 366 HB3 0.17 -0.02 0.21 -0.04 1.99 2.32 3kinB1 GLU 366 HG2 2.19 0.01 -0.07 -0.04 2.34 4.43 3kinB1 GLU 366 HG3 -0.26 -0.01 -0.01 -0.04 2.34 2.01 3kinB1 LEU 367 H 0.17 0.35 0.01 -0.55 8.37 8.35 3kinB1 LEU 367 HA 0.14 -0.01 0.30 -0.75 4.35 4.02 3kinB1 LEU 367 HB2 0.06 0.08 0.01 -0.04 1.64 1.75 3kinB1 LEU 367 HB3 0.04 0.03 -0.01 -0.04 1.64 1.66 3kinB1 LEU 367 HG 0.01 0.01 0.02 -0.04 1.64 1.64 3kinB1 LEU 367 HD13 0.12 -0.01 0.02 -0.04 0.93 1.01 3kinB1 LEU 367 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 3kinB1 ASN 368 H 0.05 0.66 -0.17 -0.55 8.53 8.52 3kinB1 ASN 368 HA 0.04 0.31 0.47 -0.75 4.76 4.82 3kinB1 ASN 368 HB2 0.02 0.33 0.28 -0.04 2.88 3.47 3kinB1 ASN 368 HB3 0.02 -0.30 0.10 -0.04 2.79 2.57 3kinB1 ASN 368 HD21 0.02 -0.04 0.01 -0.04 7.03 6.98 3kinB1 ASN 368 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 3kinB1 ARG 369 H 0.03 1.53 0.39 -0.55 8.46 9.86 3kinB1 ARG 369 HA 0.02 -0.08 0.37 -0.75 4.34 3.91 3kinB1 ARG 369 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.93 3kinB1 ARG 369 HB3 -0.04 -0.22 -0.06 -0.04 1.80 1.44 3kinB1 ARG 369 HG2 -0.05 -0.10 -0.06 -0.04 1.67 1.42 3kinB1 ARG 369 HG3 -0.05 0.00 -0.10 -0.04 1.67 1.48 3kinB1 ARG 369 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 3kinB1 ARG 369 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.10 3kinB1 TRP 370 H 0.16 -0.01 0.59 -0.55 7.97 8.17 3kinB1 TRP 370 HA -0.03 -0.15 0.21 -0.75 4.62 3.90 3kinB1 TRP 370 HB2 -0.04 -0.39 -0.53 -0.04 3.23 2.22 3kinB1 TRP 370 HB3 -0.03 0.05 -0.41 -0.04 3.23 2.81 3kinB1 TRP 370 HD1 -0.02 0.10 0.06 -0.04 7.22 7.32 3kinB1 TRP 370 HE1 -0.01 -0.03 -0.01 -0.04 10.20 10.11 3kinB1 TRP 370 HE3 -0.05 -0.06 -0.05 -0.04 7.59 7.38 3kinB1 TRP 370 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 3kinB1 TRP 370 HZ3 -0.02 -0.03 -0.01 -0.04 7.13 7.02 3kinB1 TRP 370 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.11 3kinB1 ARG 371 H 0.20 0.44 -0.41 -0.55 8.46 8.14 3kinB1 ARG 371 HA 0.07 -0.21 0.68 -0.75 4.34 4.13 3kinB1 ARG 371 HB2 0.02 -0.39 0.15 -0.04 1.90 1.64 3kinB1 ARG 371 HB3 0.05 0.59 0.40 -0.04 1.80 2.81 3kinB1 ARG 371 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 3kinB1 ARG 371 HG3 0.01 -0.13 0.09 -0.04 1.67 1.59 3kinB1 ARG 371 HD2 -0.02 -0.12 0.02 -0.04 3.22 3.06 3kinB1 ARG 371 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 3kinB1 ASN 372 HA 0.04 -0.09 -7.70 -0.75 4.76 -3.75 3kinB1 ASN 372 HB2 0.04 -0.06 -0.09 -0.04 2.88 2.73 3kinB1 ASN 372 HB3 0.02 -0.30 0.09 -0.04 2.79 2.57 3kinB1 ASN 372 HD21 0.04 -0.39 0.08 -0.04 7.03 6.72