============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 8 0.900 56.997 33.777 249.051 -99.200 -91.000 HIS 45 0.900 46.770 38.812 209.124 -99.200 -91.000 TYR 62 0.840 38.833 45.629 182.898 -99.200 -91.000 PHE 66 1.000 38.102 55.792 179.661 -99.200 -91.000 HIS 71 0.900 43.263 56.926 169.609 -99.200 -91.000 TYR 82 0.840 33.085 64.243 156.653 -99.200 -91.000 PHE 94 1.000 17.629 64.373 146.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v4hA1 GLY 240 HA2 0.00 -0.03 0.19 -0.51 4.01 3.67 2v4hA1 GLY 240 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 2v4hA1 LEU 241 H 0.00 0.20 0.09 -0.55 8.37 8.11 2v4hA1 LEU 241 HA 0.00 0.10 0.36 -0.75 4.35 4.06 2v4hA1 LEU 241 HB2 0.00 -0.00 -0.07 -0.04 1.64 1.53 2v4hA1 LEU 241 HB3 0.00 -0.10 0.13 -0.04 1.64 1.63 2v4hA1 LEU 241 HG 0.00 0.23 -0.20 -0.04 1.64 1.64 2v4hA1 LEU 241 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 2v4hA1 LEU 241 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89 2v4hA1 VAL 242 H 0.00 0.10 0.10 -0.55 8.24 7.89 2v4hA1 VAL 242 HA -0.00 0.17 0.71 -0.75 4.13 4.26 2v4hA1 VAL 242 HB 0.01 -0.05 0.08 -0.04 2.12 2.12 2v4hA1 VAL 242 HG13 -0.01 0.03 -0.00 -0.04 0.97 0.94 2v4hA1 VAL 242 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 2v4hA1 PRO 243 HA 0.01 0.02 0.43 -0.51 4.44 4.39 2v4hA1 PRO 243 HB2 0.01 0.10 -0.10 -0.04 2.28 2.24 2v4hA1 PRO 243 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 2v4hA1 PRO 243 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.02 2v4hA1 PRO 243 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2v4hA1 PRO 243 HD2 -0.00 0.02 0.29 -0.04 3.68 3.94 2v4hA1 PRO 243 HD3 -0.00 0.30 0.27 -0.04 3.65 4.17 2v4hA1 ARG 244 H 0.01 0.10 0.11 -0.55 8.46 8.14 2v4hA1 ARG 244 HA 0.03 -0.03 0.39 -0.75 4.34 3.97 2v4hA1 ARG 244 HB2 0.01 -0.00 0.15 -0.04 1.90 2.02 2v4hA1 ARG 244 HB3 0.02 0.04 -0.04 -0.04 1.80 1.78 2v4hA1 ARG 244 HG2 0.02 -0.03 0.03 -0.04 1.67 1.64 2v4hA1 ARG 244 HG3 0.01 0.02 0.06 -0.04 1.67 1.71 2v4hA1 ARG 244 HD2 0.01 0.02 0.00 -0.04 3.22 3.20 2v4hA1 ARG 244 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2v4hA1 GLY 245 H 0.06 0.08 0.18 -0.55 8.43 8.21 2v4hA1 GLY 245 HA2 0.15 -0.10 0.41 -0.51 4.01 3.96 2v4hA1 GLY 245 HA3 0.06 0.09 0.42 -0.51 4.01 4.07 2v4hA1 SER 246 H 0.05 0.19 -0.02 -0.55 8.46 8.13 2v4hA1 SER 246 HA -0.00 0.14 0.52 -0.75 4.49 4.40 2v4hA1 SER 246 HB2 -0.02 0.13 0.08 -0.04 3.95 4.10 2v4hA1 SER 246 HB3 -0.08 -0.09 0.03 -0.04 3.93 3.75 2v4hA1 HIS 247 H 0.16 -0.15 -0.48 -0.55 8.41 7.39 2v4hA1 HIS 247 HA 0.00 -0.04 0.25 -0.75 4.63 4.09 2v4hA1 HIS 247 HB2 0.00 -0.06 0.02 -0.04 3.26 3.19 2v4hA1 HIS 247 HB3 0.00 0.30 -0.14 -0.04 3.20 3.31 2v4hA1 HIS 247 HD2 0.00 -0.07 0.07 -0.04 6.97 6.92 2v4hA1 HIS 247 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2v4hA1 MET 248 H 0.04 0.01 0.15 -0.55 8.47 8.12 2v4hA1 MET 248 HA 0.03 0.19 0.69 -0.75 4.52 4.68 2v4hA1 MET 248 HB2 0.03 -0.07 0.08 -0.04 2.15 2.15 2v4hA1 MET 248 HB3 0.02 0.04 0.09 -0.04 2.03 2.13 2v4hA1 MET 248 HG2 -0.01 -0.06 0.15 -0.04 2.63 2.68 2v4hA1 MET 248 HG3 0.00 -0.02 0.07 -0.04 2.56 2.58 2v4hA1 MET 248 HE3 0.00 -0.00 0.01 -0.04 2.10 2.08 2v4hA1 ALA 249 H 0.09 -0.02 0.07 -0.55 8.40 7.99 2v4hA1 ALA 249 HA 0.03 0.14 0.55 -0.75 4.34 4.31 2v4hA1 ALA 249 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 2v4hA1 SER 250 H 0.00 0.13 0.12 -0.55 8.46 8.17 2v4hA1 SER 250 HA -0.03 0.10 0.37 -0.75 4.49 4.18 2v4hA1 SER 250 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 2v4hA1 SER 250 HB3 -0.02 0.00 0.20 -0.04 3.93 4.07 2v4hA1 MET 251 H -0.13 0.26 0.06 -0.55 8.47 8.11 2v4hA1 MET 251 HA -0.13 0.14 0.69 -0.75 4.52 4.47 2v4hA1 MET 251 HB2 -0.91 0.08 0.10 -0.04 2.15 1.37 2v4hA1 MET 251 HB3 -0.41 -0.19 0.19 -0.04 2.03 1.58 2v4hA1 MET 251 HG2 -0.15 0.21 -0.62 -0.04 2.63 2.03 2v4hA1 MET 251 HG3 -0.43 0.02 -0.16 -0.04 2.56 1.94 2v4hA1 MET 251 HE3 0.07 0.01 -0.04 -0.04 2.10 2.11 2v4hA1 GLN 252 H -0.07 0.21 -0.04 -0.55 8.47 8.03 2v4hA1 GLN 252 HA -0.05 0.13 0.37 -0.75 4.36 4.06 2v4hA1 GLN 252 HB2 -0.03 0.02 0.13 -0.04 2.15 2.22 2v4hA1 GLN 252 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 2v4hA1 GLN 252 HG2 -0.02 0.02 -0.05 -0.04 2.40 2.31 2v4hA1 GLN 252 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 2v4hA1 GLN 252 HE21 -0.01 0.03 0.00 -0.04 6.97 6.96 2v4hA1 GLN 252 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 2v4hA1 LEU 253 H -0.04 0.09 -0.03 -0.55 8.37 7.84 2v4hA1 LEU 253 HA -0.02 0.15 0.43 -0.75 4.35 4.15 2v4hA1 LEU 253 HB2 -0.02 0.05 0.09 -0.04 1.64 1.72 2v4hA1 LEU 253 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.64 2v4hA1 LEU 253 HG -0.02 -0.03 -0.22 -0.04 1.64 1.34 2v4hA1 LEU 253 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 2v4hA1 LEU 253 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 2v4hA1 GLU 254 H -0.05 0.06 -0.13 -0.55 8.60 7.93 2v4hA1 GLU 254 HA -0.02 0.07 0.41 -0.75 4.29 3.99 2v4hA1 GLU 254 HB2 -0.04 0.02 0.09 -0.04 2.09 2.13 2v4hA1 GLU 254 HB3 -0.09 -0.02 0.09 -0.04 1.99 1.93 2v4hA1 GLU 254 HG2 0.00 0.05 -0.03 -0.04 2.34 2.33 2v4hA1 GLU 254 HG3 0.01 -0.00 -0.18 -0.04 2.34 2.12 2v4hA1 ASP 255 H -0.12 0.40 -0.09 -0.55 8.40 8.05 2v4hA1 ASP 255 HA 0.02 -0.04 0.40 -0.75 4.63 4.25 2v4hA1 ASP 255 HB2 -0.11 0.81 0.33 -0.04 2.71 3.70 2v4hA1 ASP 255 HB3 -0.03 0.09 0.09 -0.04 2.70 2.80 2v4hA1 LEU 256 H -0.02 0.33 -0.47 -0.55 8.37 7.66 2v4hA1 LEU 256 HA 0.00 0.00 0.47 -0.75 4.35 4.07 2v4hA1 LEU 256 HB2 -0.01 0.11 0.29 -0.04 1.64 1.99 2v4hA1 LEU 256 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 2v4hA1 LEU 256 HG -0.01 0.05 0.10 -0.04 1.64 1.74 2v4hA1 LEU 256 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2v4hA1 LEU 256 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 2v4hA1 ARG 257 H -0.01 0.56 0.23 -0.55 8.46 8.69 2v4hA1 ARG 257 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 2v4hA1 ARG 257 HB2 -0.00 -0.00 0.14 -0.04 1.90 1.99 2v4hA1 ARG 257 HB3 -0.00 -0.02 0.20 -0.04 1.80 1.94 2v4hA1 ARG 257 HG2 0.00 0.01 -0.25 -0.04 1.67 1.39 2v4hA1 ARG 257 HG3 0.00 -0.00 0.03 -0.04 1.67 1.65 2v4hA1 ARG 257 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.10 2v4hA1 ARG 257 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 2v4hA1 GLN 258 H 0.01 0.88 -0.22 -0.55 8.47 8.59 2v4hA1 GLN 258 HA 0.01 0.00 0.47 -0.75 4.36 4.09 2v4hA1 GLN 258 HB2 0.03 -0.08 -0.01 -0.04 2.15 2.04 2v4hA1 GLN 258 HB3 0.03 0.16 -0.01 -0.04 2.02 2.16 2v4hA1 GLN 258 HG2 0.04 0.02 -0.13 -0.04 2.40 2.29 2v4hA1 GLN 258 HG3 0.03 -0.04 0.02 -0.04 2.39 2.36 2v4hA1 GLN 258 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.95 2v4hA1 GLN 258 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 2v4hA1 GLN 259 H 0.02 0.66 0.10 -0.55 8.47 8.70 2v4hA1 GLN 259 HA 0.02 -0.01 0.60 -0.75 4.36 4.21 2v4hA1 GLN 259 HB2 0.02 0.38 0.34 -0.04 2.15 2.85 2v4hA1 GLN 259 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2v4hA1 GLN 259 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 2v4hA1 GLN 259 HG3 0.02 0.00 0.10 -0.04 2.39 2.47 2v4hA1 GLN 259 HE21 0.01 -0.07 0.01 -0.04 6.97 6.88 2v4hA1 GLN 259 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 2v4hA1 LEU 260 H 0.01 0.86 0.02 -0.55 8.37 8.71 2v4hA1 LEU 260 HA 0.00 0.01 0.48 -0.75 4.35 4.09 2v4hA1 LEU 260 HB2 0.00 -0.03 0.03 -0.04 1.64 1.60 2v4hA1 LEU 260 HB3 0.00 0.17 0.07 -0.04 1.64 1.84 2v4hA1 LEU 260 HG 0.00 -0.03 -0.02 -0.04 1.64 1.55 2v4hA1 LEU 260 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.75 2v4hA1 LEU 260 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 2v4hA1 GLN 261 H 0.01 0.29 -0.50 -0.55 8.47 7.73 2v4hA1 GLN 261 HA 0.00 0.05 0.57 -0.75 4.36 4.23 2v4hA1 GLN 261 HB2 0.01 0.24 0.25 -0.04 2.15 2.61 2v4hA1 GLN 261 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 2v4hA1 GLN 261 HG2 0.00 -0.03 0.08 -0.04 2.40 2.41 2v4hA1 GLN 261 HG3 0.00 -0.00 0.03 -0.04 2.39 2.38 2v4hA1 GLN 261 HE21 0.00 0.00 0.01 -0.04 6.97 6.95 2v4hA1 GLN 261 HE22 0.00 -0.07 0.11 -0.04 7.69 7.70 2v4hA1 GLN 262 H 0.01 0.52 0.11 -0.55 8.47 8.56 2v4hA1 GLN 262 HA 0.01 0.03 0.53 -0.75 4.36 4.17 2v4hA1 GLN 262 HB2 0.01 -0.02 0.11 -0.04 2.15 2.20 2v4hA1 GLN 262 HB3 0.01 0.03 0.18 -0.04 2.02 2.20 2v4hA1 GLN 262 HG2 0.01 0.02 0.27 -0.04 2.40 2.66 2v4hA1 GLN 262 HG3 0.01 0.02 0.19 -0.04 2.39 2.57 2v4hA1 GLN 262 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 2v4hA1 GLN 262 HE22 0.01 0.04 0.04 -0.04 7.69 7.73 2v4hA1 ALA 263 H 0.01 0.68 -0.06 -0.55 8.40 8.48 2v4hA1 ALA 263 HA 0.00 0.01 0.47 -0.75 4.34 4.07 2v4hA1 ALA 263 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 2v4hA1 GLU 264 H 0.00 0.32 -0.45 -0.55 8.60 7.94 2v4hA1 GLU 264 HA 0.00 0.03 0.50 -0.75 4.29 4.06 2v4hA1 GLU 264 HB2 0.00 0.21 0.24 -0.04 2.09 2.50 2v4hA1 GLU 264 HB3 0.00 0.11 0.25 -0.04 1.99 2.31 2v4hA1 GLU 264 HG2 0.00 -0.04 -0.11 -0.04 2.34 2.15 2v4hA1 GLU 264 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 2v4hA1 GLU 265 H 0.00 0.57 0.02 -0.55 8.60 8.65 2v4hA1 GLU 265 HA 0.00 0.01 0.61 -0.75 4.29 4.16 2v4hA1 GLU 265 HB2 0.00 -0.05 0.14 -0.04 2.09 2.14 2v4hA1 GLU 265 HB3 0.00 -0.01 0.13 -0.04 1.99 2.08 2v4hA1 GLU 265 HG2 0.00 0.36 0.27 -0.04 2.34 2.93 2v4hA1 GLU 265 HG3 0.00 0.06 0.02 -0.04 2.34 2.38 2v4hA1 ALA 266 H 0.00 0.50 -0.26 -0.55 8.40 8.09 2v4hA1 ALA 266 HA 0.00 0.04 0.77 -0.75 4.34 4.40 2v4hA1 ALA 266 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2v4hA1 LEU 267 H 0.00 0.53 -0.14 -0.55 8.37 8.22 2v4hA1 LEU 267 HA 0.00 0.03 0.62 -0.75 4.35 4.24 2v4hA1 LEU 267 HB2 0.00 0.28 0.26 -0.04 1.64 2.14 2v4hA1 LEU 267 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 2v4hA1 LEU 267 HG 0.00 0.08 0.10 -0.04 1.64 1.79 2v4hA1 LEU 267 HD13 0.00 -0.01 0.04 -0.04 0.93 0.91 2v4hA1 LEU 267 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 2v4hA1 VAL 268 H 0.00 0.27 -0.21 -0.55 8.24 7.76 2v4hA1 VAL 268 HA 0.00 0.04 0.54 -0.75 4.13 3.96 2v4hA1 VAL 268 HB 0.00 0.10 0.22 -0.04 2.12 2.40 2v4hA1 VAL 268 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 2v4hA1 VAL 268 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 2v4hA1 ALA 269 H 0.00 0.51 -0.12 -0.55 8.40 8.25 2v4hA1 ALA 269 HA 0.00 0.01 0.44 -0.75 4.34 4.04 2v4hA1 ALA 269 HB3 0.00 0.05 0.16 -0.04 1.41 1.58 2v4hA1 LYS 270 H 0.00 0.68 -0.11 -0.55 8.42 8.44 2v4hA1 LYS 270 HA 0.00 0.02 0.36 -0.75 4.32 3.95 2v4hA1 LYS 270 HB2 0.00 0.07 0.11 -0.04 1.87 2.02 2v4hA1 LYS 270 HB3 0.00 -0.06 0.06 -0.04 1.79 1.76 2v4hA1 LYS 270 HG2 0.00 0.14 0.15 -0.04 1.46 1.71 2v4hA1 LYS 270 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 2v4hA1 LYS 270 HD2 0.00 -0.05 0.03 -0.04 1.69 1.64 2v4hA1 LYS 270 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2v4hA1 LYS 270 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2v4hA1 LYS 270 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2v4hA1 GLN 271 H 0.00 0.40 -0.44 -0.55 8.47 7.88 2v4hA1 GLN 271 HA 0.00 -0.01 0.54 -0.75 4.36 4.14 2v4hA1 GLN 271 HB2 0.00 0.26 0.24 -0.04 2.15 2.61 2v4hA1 GLN 271 HB3 0.00 0.12 0.22 -0.04 2.02 2.32 2v4hA1 GLN 271 HG2 0.00 0.00 0.03 -0.04 2.40 2.40 2v4hA1 GLN 271 HG3 0.00 -0.03 -0.06 -0.04 2.39 2.25 2v4hA1 GLN 271 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 2v4hA1 GLN 271 HE22 0.00 0.07 0.04 -0.04 7.69 7.76 2v4hA1 GLU 272 H 0.00 0.76 0.05 -0.55 8.60 8.87 2v4hA1 GLU 272 HA 0.00 -0.03 0.49 -0.75 4.29 3.99 2v4hA1 GLU 272 HB2 0.00 0.14 0.19 -0.04 2.09 2.38 2v4hA1 GLU 272 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 2v4hA1 GLU 272 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.33 2v4hA1 GLU 272 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 2v4hA1 LEU 273 H 0.00 0.30 -0.71 -0.55 8.37 7.42 2v4hA1 LEU 273 HA 0.00 0.05 0.73 -0.75 4.35 4.38 2v4hA1 LEU 273 HB2 0.00 0.08 0.10 -0.04 1.64 1.79 2v4hA1 LEU 273 HB3 0.01 0.15 0.14 -0.04 1.64 1.89 2v4hA1 LEU 273 HG 0.01 -0.06 -0.01 -0.04 1.64 1.53 2v4hA1 LEU 273 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2v4hA1 LEU 273 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 2v4hA1 ILE 274 H 0.00 0.55 0.15 -0.55 8.25 8.40 2v4hA1 ILE 274 HA 0.01 0.01 0.53 -0.75 4.18 3.97 2v4hA1 ILE 274 HB 0.00 0.07 0.13 -0.04 1.89 2.04 2v4hA1 ILE 274 HG12 0.00 0.46 0.31 -0.04 1.49 2.22 2v4hA1 ILE 274 HG13 0.00 -0.06 0.07 -0.04 1.21 1.18 2v4hA1 ILE 274 HG23 0.00 -0.02 0.04 -0.04 0.93 0.91 2v4hA1 ILE 274 HD13 0.00 -0.03 0.02 -0.04 0.88 0.83 2v4hA1 ASP 275 H 0.00 0.67 -0.08 -0.55 8.40 8.44 2v4hA1 ASP 275 HA -0.00 0.01 0.46 -0.75 4.63 4.35 2v4hA1 ASP 275 HB2 -0.00 0.13 0.14 -0.04 2.71 2.94 2v4hA1 ASP 275 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.63 2v4hA1 LYS 276 H 0.00 0.41 -0.23 -0.55 8.42 8.05 2v4hA1 LYS 276 HA -0.01 0.01 0.34 -0.75 4.32 3.92 2v4hA1 LYS 276 HB2 0.00 0.25 0.24 -0.04 1.87 2.32 2v4hA1 LYS 276 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 2v4hA1 LYS 276 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 2v4hA1 LYS 276 HG3 -0.01 -0.06 0.09 -0.04 1.46 1.44 2v4hA1 LYS 276 HD2 -0.00 0.06 0.06 -0.04 1.69 1.77 2v4hA1 LYS 276 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.67 2v4hA1 LYS 276 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2v4hA1 LYS 276 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.95 2v4hA1 LEU 277 H 0.01 0.61 -0.17 -0.55 8.37 8.27 2v4hA1 LEU 277 HA 0.03 0.05 0.60 -0.75 4.35 4.26 2v4hA1 LEU 277 HB2 0.01 0.14 0.23 -0.04 1.64 1.98 2v4hA1 LEU 277 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 2v4hA1 LEU 277 HG 0.02 0.09 0.05 -0.04 1.64 1.76 2v4hA1 LEU 277 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 2v4hA1 LEU 277 HD23 0.04 -0.02 0.02 -0.04 0.89 0.90 2v4hA1 LYS 278 H 0.00 0.65 -0.01 -0.55 8.42 8.51 2v4hA1 LYS 278 HA 0.01 0.02 0.52 -0.75 4.32 4.12 2v4hA1 LYS 278 HB2 -0.00 0.14 0.19 -0.04 1.87 2.16 2v4hA1 LYS 278 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.71 2v4hA1 LYS 278 HG2 0.01 -0.06 0.06 -0.04 1.46 1.42 2v4hA1 LYS 278 HG3 0.01 0.16 0.11 -0.04 1.46 1.70 2v4hA1 LYS 278 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2v4hA1 LYS 278 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 2v4hA1 LYS 278 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2v4hA1 LYS 278 HE3 0.00 0.06 -0.04 -0.04 2.99 2.97 2v4hA1 GLU 279 H -0.01 0.57 -0.09 -0.55 8.60 8.52 2v4hA1 GLU 279 HA -0.03 0.02 0.47 -0.75 4.29 4.00 2v4hA1 GLU 279 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 2v4hA1 GLU 279 HB3 -0.02 0.06 0.13 -0.04 1.99 2.11 2v4hA1 GLU 279 HG2 -0.03 -0.06 0.11 -0.04 2.34 2.32 2v4hA1 GLU 279 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 2v4hA1 GLU 280 H -0.04 0.43 -0.32 -0.55 8.60 8.13 2v4hA1 GLU 280 HA -0.23 0.04 0.75 -0.75 4.29 4.09 2v4hA1 GLU 280 HB2 -0.01 0.16 0.29 -0.04 2.09 2.49 2v4hA1 GLU 280 HB3 -0.12 -0.06 -0.01 -0.04 1.99 1.76 2v4hA1 GLU 280 HG2 -0.10 -0.07 0.07 -0.04 2.34 2.19 2v4hA1 GLU 280 HG3 -0.04 0.08 0.10 -0.04 2.34 2.44 2v4hA1 ALA 281 H 0.00 0.86 0.10 -0.55 8.40 8.82 2v4hA1 ALA 281 HA 0.26 -0.04 0.37 -0.75 4.34 4.17 2v4hA1 ALA 281 HB3 0.05 0.03 0.17 -0.04 1.41 1.62 2v4hA1 GLU 282 H -0.06 0.18 -1.11 -0.55 8.60 7.06 2v4hA1 GLU 282 HA -0.01 0.02 0.58 -0.75 4.29 4.13 2v4hA1 GLU 282 HB2 -0.03 0.15 0.14 -0.04 2.09 2.31 2v4hA1 GLU 282 HB3 -0.05 0.24 0.18 -0.04 1.99 2.32 2v4hA1 GLU 282 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.29 2v4hA1 GLU 282 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.19 2v4hA1 GLN 283 H -0.14 0.42 0.15 -0.55 8.47 8.35 2v4hA1 GLN 283 HA -0.05 -0.01 0.50 -0.75 4.36 4.05 2v4hA1 GLN 283 HB2 -0.19 0.11 0.22 -0.04 2.15 2.25 2v4hA1 GLN 283 HB3 -0.09 -0.04 0.10 -0.04 2.02 1.95 2v4hA1 GLN 283 HG2 -0.04 -0.04 0.10 -0.04 2.40 2.38 2v4hA1 GLN 283 HG3 -0.05 -0.02 0.10 -0.04 2.39 2.38 2v4hA1 GLN 283 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.91 2v4hA1 GLN 283 HE22 -0.03 -0.03 0.04 -0.04 7.69 7.63 2v4hA1 HIS 284 H -0.16 0.47 -0.57 -0.55 8.41 7.61 2v4hA1 HIS 284 HA 0.00 0.07 0.72 -0.75 4.63 4.67 2v4hA1 HIS 284 HB2 0.00 0.14 0.04 -0.04 3.26 3.41 2v4hA1 HIS 284 HB3 0.00 -0.06 0.04 -0.04 3.20 3.14 2v4hA1 HIS 284 HD2 0.00 -0.01 -0.07 -0.04 6.97 6.85 2v4hA1 HIS 284 HE1 0.00 -0.00 -0.08 -0.04 7.75 7.62 2v4hA1 LYS 285 H 0.05 0.56 -0.07 -0.55 8.42 8.40 2v4hA1 LYS 285 HA 0.04 0.02 0.48 -0.75 4.32 4.11 2v4hA1 LYS 285 HB2 0.02 0.16 0.24 -0.04 1.87 2.24 2v4hA1 LYS 285 HB3 0.02 -0.06 0.06 -0.04 1.79 1.77 2v4hA1 LYS 285 HG2 0.04 -0.08 0.06 -0.04 1.46 1.43 2v4hA1 LYS 285 HG3 0.04 0.36 0.19 -0.04 1.46 2.01 2v4hA1 LYS 285 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 2v4hA1 LYS 285 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 2v4hA1 LYS 285 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2v4hA1 LYS 285 HE3 0.02 0.08 0.02 -0.04 2.99 3.06 2v4hA1 ILE 286 H 0.02 0.32 -0.15 -0.55 8.25 7.88 2v4hA1 ILE 286 HA 0.01 0.06 0.48 -0.75 4.18 3.98 2v4hA1 ILE 286 HB 0.00 0.10 0.09 -0.04 1.89 2.04 2v4hA1 ILE 286 HG12 0.00 -0.02 0.03 -0.04 1.49 1.46 2v4hA1 ILE 286 HG13 0.00 -0.02 0.01 -0.04 1.21 1.17 2v4hA1 ILE 286 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 2v4hA1 ILE 286 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 2v4hA1 VAL 287 H 0.04 0.24 -0.47 -0.55 8.24 7.50 2v4hA1 VAL 287 HA 0.02 0.06 0.55 -0.75 4.13 4.01 2v4hA1 VAL 287 HB 0.06 0.18 0.19 -0.04 2.12 2.51 2v4hA1 VAL 287 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.88 2v4hA1 VAL 287 HG23 0.05 0.06 0.09 -0.04 0.95 1.11 2v4hA1 MET 288 H 0.04 0.53 0.01 -0.55 8.47 8.50 2v4hA1 MET 288 HA 0.02 0.00 0.36 -0.75 4.52 4.14 2v4hA1 MET 288 HB2 0.02 0.08 0.13 -0.04 2.15 2.34 2v4hA1 MET 288 HB3 0.01 -0.05 0.13 -0.04 2.03 2.08 2v4hA1 MET 288 HG2 0.01 -0.06 0.06 -0.04 2.63 2.60 2v4hA1 MET 288 HG3 0.04 0.22 0.15 -0.04 2.56 2.93 2v4hA1 MET 288 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 2v4hA1 GLU 289 H 0.02 0.27 -0.65 -0.55 8.60 7.68 2v4hA1 GLU 289 HA 0.01 0.08 0.64 -0.75 4.29 4.27 2v4hA1 GLU 289 HB2 0.01 0.16 0.12 -0.04 2.09 2.34 2v4hA1 GLU 289 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.89 2v4hA1 GLU 289 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 2v4hA1 GLU 289 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 2v4hA1 THR 290 H 0.01 0.42 -0.14 -0.55 8.28 8.03 2v4hA1 THR 290 HA 0.01 0.05 0.60 -0.75 4.39 4.30 2v4hA1 THR 290 HB 0.01 -0.08 0.15 -0.04 4.32 4.36 2v4hA1 THR 290 HG23 0.01 0.05 0.13 -0.04 1.22 1.37 2v4hA1 VAL 291 H 0.01 0.29 -0.50 -0.55 8.24 7.49 2v4hA1 VAL 291 HA 0.01 -0.01 0.41 -0.75 4.13 3.79 2v4hA1 VAL 291 HB 0.01 0.32 0.20 -0.04 2.12 2.61 2v4hA1 VAL 291 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 2v4hA1 VAL 291 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 2v4hA1 PRO 292 HA 0.01 0.01 0.31 -0.51 4.44 4.26 2v4hA1 PRO 292 HB2 0.01 0.07 -0.03 -0.04 2.28 2.28 2v4hA1 PRO 292 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 2v4hA1 PRO 292 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 2v4hA1 PRO 292 HG3 0.01 0.01 0.12 -0.04 2.03 2.12 2v4hA1 PRO 292 HD2 0.01 0.34 -0.06 -0.04 3.68 3.93 2v4hA1 PRO 292 HD3 0.01 0.24 0.23 -0.04 3.65 4.08 2v4hA1 VAL 293 H 0.01 0.22 -0.90 -0.55 8.24 7.02 2v4hA1 VAL 293 HA 0.01 0.02 0.51 -0.75 4.13 3.92 2v4hA1 VAL 293 HB 0.01 0.32 0.21 -0.04 2.12 2.63 2v4hA1 VAL 293 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.85 2v4hA1 VAL 293 HG23 0.01 0.02 0.04 -0.04 0.95 0.99 2v4hA1 LEU 294 H 0.02 0.64 0.24 -0.55 8.37 8.72 2v4hA1 LEU 294 HA 0.03 -0.03 0.46 -0.75 4.35 4.06 2v4hA1 LEU 294 HB2 0.02 0.03 0.12 -0.04 1.64 1.77 2v4hA1 LEU 294 HB3 0.02 -0.05 0.08 -0.04 1.64 1.65 2v4hA1 LEU 294 HG 0.02 0.25 0.18 -0.04 1.64 2.04 2v4hA1 LEU 294 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2v4hA1 LEU 294 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2v4hA1 LYS 295 H 0.01 0.84 -0.05 -0.55 8.42 8.67 2v4hA1 LYS 295 HA 0.01 -0.01 0.38 -0.75 4.32 3.95 2v4hA1 LYS 295 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.80 2v4hA1 LYS 295 HB3 0.01 0.14 0.06 -0.04 1.79 1.96 2v4hA1 LYS 295 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 2v4hA1 LYS 295 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.27 2v4hA1 LYS 295 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 2v4hA1 LYS 295 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 2v4hA1 LYS 295 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2v4hA1 LYS 295 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2v4hA1 ALA 296 H 0.01 0.47 -0.35 -0.55 8.40 7.98 2v4hA1 ALA 296 HA -0.00 -0.04 0.45 -0.75 4.34 3.99 2v4hA1 ALA 296 HB3 -0.00 0.07 0.23 -0.04 1.41 1.67 2v4hA1 GLN 297 H 0.03 0.81 0.19 -0.55 8.47 8.95 2v4hA1 GLN 297 HA 0.03 -0.06 0.30 -0.75 4.36 3.88 2v4hA1 GLN 297 HB2 0.08 0.03 0.14 -0.04 2.15 2.36 2v4hA1 GLN 297 HB3 0.08 0.05 0.17 -0.04 2.02 2.28 2v4hA1 GLN 297 HG2 0.32 -0.02 -0.14 -0.04 2.40 2.52 2v4hA1 GLN 297 HG3 0.30 -0.03 0.05 -0.04 2.39 2.66 2v4hA1 GLN 297 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.96 2v4hA1 GLN 297 HE22 0.07 0.02 -0.00 -0.04 7.69 7.74 2v4hA1 ALA 298 H 0.05 0.75 -0.26 -0.55 8.40 8.40 2v4hA1 ALA 298 HA 0.10 -0.06 0.52 -0.75 4.34 4.15 2v4hA1 ALA 298 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 2v4hA1 ASP 299 H 0.02 0.67 0.13 -0.55 8.40 8.67 2v4hA1 ASP 299 HA 0.02 -0.05 0.30 -0.75 4.63 4.15 2v4hA1 ASP 299 HB2 -0.01 0.11 0.26 -0.04 2.71 3.03 2v4hA1 ASP 299 HB3 -0.00 -0.08 0.04 -0.04 2.70 2.61 2v4hA1 ILE 300 H -0.05 0.56 -0.09 -0.55 8.25 8.13 2v4hA1 ILE 300 HA -0.10 -0.00 0.47 -0.75 4.18 3.80 2v4hA1 ILE 300 HB -0.23 0.16 0.07 -0.04 1.89 1.85 2v4hA1 ILE 300 HG12 -0.16 -0.01 -0.01 -0.04 1.49 1.27 2v4hA1 ILE 300 HG13 -0.11 -0.03 0.04 -0.04 1.21 1.06 2v4hA1 ILE 300 HG23 -0.64 -0.01 -0.14 -0.04 0.93 0.09 2v4hA1 ILE 300 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 2v4hA1 TYR 301 H 0.02 0.64 -0.06 -0.55 8.29 8.34 2v4hA1 TYR 301 HA 0.05 -0.01 0.41 -0.75 4.56 4.26 2v4hA1 TYR 301 HB2 0.02 0.17 0.21 -0.04 3.06 3.42 2v4hA1 TYR 301 HB3 0.04 -0.06 0.10 -0.04 2.98 3.01 2v4hA1 TYR 301 HD2 0.03 0.06 0.05 -0.04 7.15 7.25 2v4hA1 TYR 301 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 2v4hA1 LYS 302 H 0.10 0.71 -0.03 -0.55 8.42 8.64 2v4hA1 LYS 302 HA 0.12 -0.01 0.39 -0.75 4.32 4.06 2v4hA1 LYS 302 HB2 0.05 0.10 0.10 -0.04 1.87 2.08 2v4hA1 LYS 302 HB3 0.05 0.10 0.07 -0.04 1.79 1.98 2v4hA1 LYS 302 HG2 0.08 -0.06 0.07 -0.04 1.46 1.51 2v4hA1 LYS 302 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 2v4hA1 LYS 302 HD2 0.03 0.03 -0.00 -0.04 1.69 1.70 2v4hA1 LYS 302 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 2v4hA1 LYS 302 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 2v4hA1 LYS 302 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 2v4hA1 ALA 303 H 0.05 0.41 -0.35 -0.55 8.40 7.96 2v4hA1 ALA 303 HA 0.05 0.01 0.43 -0.75 4.34 4.07 2v4hA1 ALA 303 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 2v4hA1 ASP 304 H 0.03 0.80 0.14 -0.55 8.40 8.82 2v4hA1 ASP 304 HA 0.02 -0.01 0.43 -0.75 4.63 4.32 2v4hA1 ASP 304 HB2 0.01 0.25 0.20 -0.04 2.71 3.13 2v4hA1 ASP 304 HB3 0.15 -0.02 0.01 -0.04 2.70 2.79 2v4hA1 PHE 305 H 0.26 0.72 -0.20 -0.55 8.34 8.57 2v4hA1 PHE 305 HA 0.06 0.00 0.59 -0.75 4.62 4.52 2v4hA1 PHE 305 HB2 0.07 0.01 0.12 -0.04 3.15 3.30 2v4hA1 PHE 305 HB3 0.05 0.16 0.15 -0.04 3.06 3.38 2v4hA1 PHE 305 HD2 0.03 0.05 -0.04 -0.04 7.28 7.27 2v4hA1 PHE 305 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 2v4hA1 PHE 305 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 2v4hA1 GLN 306 H 0.17 0.52 -0.06 -0.55 8.47 8.56 2v4hA1 GLN 306 HA -0.12 -0.03 0.35 -0.75 4.36 3.80 2v4hA1 GLN 306 HB2 0.03 0.11 0.25 -0.04 2.15 2.50 2v4hA1 GLN 306 HB3 0.01 -0.06 0.08 -0.04 2.02 2.00 2v4hA1 GLN 306 HG2 0.13 -0.07 0.08 -0.04 2.40 2.50 2v4hA1 GLN 306 HG3 0.24 0.15 0.18 -0.04 2.39 2.92 2v4hA1 GLN 306 HE21 0.05 -0.07 -0.08 -0.04 6.97 6.83 2v4hA1 GLN 306 HE22 0.10 0.23 -0.14 -0.04 7.69 7.84 2v4hA1 ALA 307 H -0.03 0.60 -0.21 -0.55 8.40 8.22 2v4hA1 ALA 307 HA -0.01 -0.03 0.35 -0.75 4.34 3.89 2v4hA1 ALA 307 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2v4hA1 GLU 308 H -0.09 0.67 -0.00 -0.55 8.60 8.62 2v4hA1 GLU 308 HA -0.06 -0.03 0.47 -0.75 4.29 3.93 2v4hA1 GLU 308 HB2 -0.05 0.15 0.24 -0.04 2.09 2.39 2v4hA1 GLU 308 HB3 -0.22 0.01 0.20 -0.04 1.99 1.94 2v4hA1 GLU 308 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.30 2v4hA1 GLU 308 HG3 -0.05 -0.08 0.01 -0.04 2.34 2.18 2v4hA1 ARG 309 H -0.55 0.76 0.02 -0.55 8.46 8.14 2v4hA1 ARG 309 HA -0.19 -0.07 0.29 -0.75 4.34 3.63 2v4hA1 ARG 309 HB2 -0.63 -0.02 0.11 -0.04 1.90 1.32 2v4hA1 ARG 309 HB3 -0.45 0.13 0.16 -0.04 1.80 1.60 2v4hA1 ARG 309 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.61 2v4hA1 ARG 309 HG3 -0.05 0.00 -0.28 -0.04 1.67 1.29 2v4hA1 ARG 309 HD2 -0.02 -0.09 0.04 -0.04 3.22 3.11 2v4hA1 ARG 309 HD3 -0.05 -0.01 0.07 -0.04 3.22 3.18 2v4hA1 HIS 310 H -0.03 0.74 -0.11 -0.55 8.41 8.47 2v4hA1 HIS 310 HA -0.06 -0.04 0.40 -0.75 4.63 4.18 2v4hA1 HIS 310 HB2 -0.05 -0.02 0.13 -0.04 3.26 3.27 2v4hA1 HIS 310 HB3 -0.07 0.19 0.19 -0.04 3.20 3.47 2v4hA1 HIS 310 HD2 -0.02 -0.03 0.05 -0.04 6.97 6.93 2v4hA1 HIS 310 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 2v4hA1 ALA 311 H -0.03 0.57 -0.12 -0.55 8.40 8.27 2v4hA1 ALA 311 HA -0.20 -0.00 0.61 -0.75 4.34 4.00 2v4hA1 ALA 311 HB3 -0.04 0.03 0.15 -0.04 1.41 1.51 2v4hA1 ARG 312 H -0.08 0.60 0.02 -0.55 8.46 8.45 2v4hA1 ARG 312 HA -0.04 -0.01 0.37 -0.75 4.34 3.90 2v4hA1 ARG 312 HB2 -0.05 0.01 0.03 -0.04 1.90 1.85 2v4hA1 ARG 312 HB3 -0.06 0.04 0.15 -0.04 1.80 1.88 2v4hA1 ARG 312 HG2 -0.02 -0.08 0.04 -0.04 1.67 1.57 2v4hA1 ARG 312 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.61 2v4hA1 ARG 312 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2v4hA1 ARG 312 HD3 -0.01 0.03 -0.25 -0.04 3.22 2.94 2v4hA1 GLU 313 H -0.06 0.83 0.09 -0.55 8.60 8.91 2v4hA1 GLU 313 HA -0.03 -0.00 0.52 -0.75 4.29 4.02 2v4hA1 GLU 313 HB2 -0.07 0.15 0.12 -0.04 2.09 2.25 2v4hA1 GLU 313 HB3 -0.03 -0.05 -0.03 -0.04 1.99 1.84 2v4hA1 GLU 313 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 2v4hA1 GLU 313 HG3 -0.02 0.07 0.07 -0.04 2.34 2.42 2v4hA1 LYS 314 H -0.14 0.39 -0.37 -0.55 8.42 7.74 2v4hA1 LYS 314 HA -0.09 -0.02 0.33 -0.75 4.32 3.79 2v4hA1 LYS 314 HB2 -0.20 0.18 0.28 -0.04 1.87 2.09 2v4hA1 LYS 314 HB3 -0.12 -0.07 0.05 -0.04 1.79 1.61 2v4hA1 LYS 314 HG2 -0.13 -0.08 0.09 -0.04 1.46 1.29 2v4hA1 LYS 314 HG3 -0.25 0.04 0.11 -0.04 1.46 1.32 2v4hA1 LYS 314 HD2 -0.75 0.09 0.02 -0.04 1.69 1.00 2v4hA1 LYS 314 HD3 -0.21 -0.04 0.04 -0.04 1.68 1.44 2v4hA1 LYS 314 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.87 2v4hA1 LYS 314 HE3 -0.11 -0.02 0.03 -0.04 2.99 2.85 2v4hA1 LEU 315 H -0.06 0.45 -0.21 -0.55 8.37 8.00 2v4hA1 LEU 315 HA -0.02 -0.01 0.41 -0.75 4.35 3.97 2v4hA1 LEU 315 HB2 -0.02 0.13 0.22 -0.04 1.64 1.93 2v4hA1 LEU 315 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 2v4hA1 LEU 315 HG -0.04 0.17 0.07 -0.04 1.64 1.80 2v4hA1 LEU 315 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 2v4hA1 LEU 315 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2v4hA1 VAL 316 H -0.02 0.77 0.03 -0.55 8.24 8.47 2v4hA1 VAL 316 HA 0.00 -0.07 0.30 -0.75 4.13 3.61 2v4hA1 VAL 316 HB -0.01 0.14 0.29 -0.04 2.12 2.49 2v4hA1 VAL 316 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2v4hA1 VAL 316 HG23 0.00 -0.02 0.07 -0.04 0.95 0.96 2v4hA1 GLU 317 H -0.02 0.48 -0.46 -0.55 8.60 8.05 2v4hA1 GLU 317 HA 0.02 -0.02 0.34 -0.75 4.29 3.87 2v4hA1 GLU 317 HB2 -0.02 0.08 0.12 -0.04 2.09 2.23 2v4hA1 GLU 317 HB3 -0.03 0.05 0.19 -0.04 1.99 2.16 2v4hA1 GLU 317 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 2v4hA1 GLU 317 HG3 0.00 -0.03 0.03 -0.04 2.34 2.31 2v4hA1 LYS 318 H -0.01 0.52 0.16 -0.55 8.42 8.54 2v4hA1 LYS 318 HA 0.06 -0.05 0.45 -0.75 4.32 4.02 2v4hA1 LYS 318 HB2 -0.01 0.09 0.23 -0.04 1.87 2.13 2v4hA1 LYS 318 HB3 0.02 0.04 0.17 -0.04 1.79 1.97 2v4hA1 LYS 318 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 2v4hA1 LYS 318 HG3 0.05 -0.03 -0.01 -0.04 1.46 1.44 2v4hA1 LYS 318 HD2 0.10 -0.01 0.05 -0.04 1.69 1.79 2v4hA1 LYS 318 HD3 0.12 -0.07 0.17 -0.04 1.68 1.86 2v4hA1 LYS 318 HE2 -0.06 0.02 0.04 -0.04 2.99 2.96 2v4hA1 LYS 318 HE3 -0.14 -0.01 0.02 -0.04 2.99 2.83 2v4hA1 LYS 319 H 0.03 0.79 -0.24 -0.55 8.42 8.44 2v4hA1 LYS 319 HA 0.04 -0.05 0.36 -0.75 4.32 3.91 2v4hA1 LYS 319 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 2v4hA1 LYS 319 HB3 0.02 0.14 0.11 -0.04 1.79 2.02 2v4hA1 LYS 319 HG2 0.01 -0.05 -0.16 -0.04 1.46 1.22 2v4hA1 LYS 319 HG3 0.01 -0.04 0.01 -0.04 1.46 1.41 2v4hA1 LYS 319 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2v4hA1 LYS 319 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2v4hA1 LYS 319 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2v4hA1 LYS 319 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2v4hA1 GLU 320 H 0.04 0.68 0.08 -0.55 8.60 8.85 2v4hA1 GLU 320 HA 0.02 -0.04 0.46 -0.75 4.29 3.98 2v4hA1 GLU 320 HB2 0.05 0.09 0.15 -0.04 2.09 2.34 2v4hA1 GLU 320 HB3 0.03 -0.08 0.10 -0.04 1.99 2.00 2v4hA1 GLU 320 HG2 0.02 -0.09 0.08 -0.04 2.34 2.32 2v4hA1 GLU 320 HG3 0.02 0.31 0.12 -0.04 2.34 2.75 2v4hA1 TYR 321 H 0.16 0.63 -0.23 -0.55 8.29 8.30 2v4hA1 TYR 321 HA -0.00 0.02 0.47 -0.75 4.56 4.29 2v4hA1 TYR 321 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.05 2v4hA1 TYR 321 HB3 -0.01 0.18 0.24 -0.04 2.98 3.35 2v4hA1 TYR 321 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.11 2v4hA1 TYR 321 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 2v4hA1 LEU 322 H 0.11 0.70 0.13 -0.55 8.37 8.76 2v4hA1 LEU 322 HA -0.18 -0.00 0.44 -0.75 4.35 3.85 2v4hA1 LEU 322 HB2 0.03 0.10 0.15 -0.04 1.64 1.89 2v4hA1 LEU 322 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.59 2v4hA1 LEU 322 HG 0.21 0.05 0.10 -0.04 1.64 1.97 2v4hA1 LEU 322 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 2v4hA1 LEU 322 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 2v4hA1 GLN 323 H -0.01 0.69 -0.11 -0.55 8.47 8.49 2v4hA1 GLN 323 HA -0.03 -0.01 0.56 -0.75 4.36 4.13 2v4hA1 GLN 323 HB2 -0.00 0.19 0.20 -0.04 2.15 2.50 2v4hA1 GLN 323 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 2v4hA1 GLN 323 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.35 2v4hA1 GLN 323 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.37 2v4hA1 GLN 323 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 2v4hA1 GLN 323 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2v4hA1 GLU 324 H -0.07 0.57 -0.18 -0.55 8.60 8.37 2v4hA1 GLU 324 HA -0.05 -0.02 0.40 -0.75 4.29 3.86 2v4hA1 GLU 324 HB2 -0.20 0.36 0.26 -0.04 2.09 2.48 2v4hA1 GLU 324 HB3 -0.10 -0.10 0.01 -0.04 1.99 1.77 2v4hA1 GLU 324 HG2 -0.02 0.15 0.18 -0.04 2.34 2.61 2v4hA1 GLU 324 HG3 0.00 -0.05 0.08 -0.04 2.34 2.33 2v4hA1 GLN 325 H -0.21 0.34 -0.39 -0.55 8.47 7.68 2v4hA1 GLN 325 HA -0.15 0.06 0.28 -0.75 4.36 3.79 2v4hA1 GLN 325 HB2 -0.18 0.12 0.11 -0.04 2.15 2.17 2v4hA1 GLN 325 HB3 -0.14 -0.06 0.07 -0.04 2.02 1.84 2v4hA1 GLN 325 HG2 -0.66 0.29 0.09 -0.04 2.40 2.08 2v4hA1 GLN 325 HG3 -0.65 -0.05 -0.03 -0.04 2.39 1.62 2v4hA1 GLN 325 HE21 -0.11 -0.02 -0.02 -0.04 6.97 6.79 2v4hA1 GLN 325 HE22 -0.23 -0.00 -0.11 -0.04 7.69 7.31 2v4hA1 LEU 326 H -0.07 0.43 -0.19 -0.55 8.37 7.99 2v4hA1 LEU 326 HA -0.01 0.01 0.62 -0.75 4.35 4.22 2v4hA1 LEU 326 HB2 -0.02 0.21 0.22 -0.04 1.64 2.00 2v4hA1 LEU 326 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.55 2v4hA1 LEU 326 HG -0.03 0.10 0.09 -0.04 1.64 1.76 2v4hA1 LEU 326 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2v4hA1 LEU 326 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 2v4hA1 GLU 327 H -0.03 0.45 -0.08 -0.55 8.60 8.40 2v4hA1 GLU 327 HA -0.00 -0.02 0.40 -0.75 4.29 3.91 2v4hA1 GLU 327 HB2 -0.02 0.08 0.15 -0.04 2.09 2.26 2v4hA1 GLU 327 HB3 -0.03 0.16 0.06 -0.04 1.99 2.15 2v4hA1 GLU 327 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 2v4hA1 GLU 327 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 2v4hA1 GLN 328 H -0.04 0.19 -0.82 -0.55 8.47 7.25 2v4hA1 GLN 328 HA -0.02 0.07 0.59 -0.75 4.36 4.24 2v4hA1 GLN 328 HB2 -0.05 0.28 0.23 -0.04 2.15 2.57 2v4hA1 GLN 328 HB3 -0.04 -0.06 -0.01 -0.04 2.02 1.88 2v4hA1 GLN 328 HG2 -0.06 0.06 0.02 -0.04 2.40 2.37 2v4hA1 GLN 328 HG3 -0.04 -0.05 0.01 -0.04 2.39 2.27 2v4hA1 GLN 328 HE21 -0.02 -0.04 -0.09 -0.04 6.97 6.77 2v4hA1 GLN 328 HE22 -0.04 0.10 -0.03 -0.04 7.69 7.68 2v4hA1 LEU 329 H -0.01 0.43 0.16 -0.55 8.37 8.39 2v4hA1 LEU 329 HA -0.04 0.03 0.33 -0.75 4.35 3.92 2v4hA1 LEU 329 HB2 0.04 0.04 0.24 -0.04 1.64 1.92 2v4hA1 LEU 329 HB3 0.12 -0.02 0.01 -0.04 1.64 1.71 2v4hA1 LEU 329 HG -0.01 0.05 0.09 -0.04 1.64 1.73 2v4hA1 LEU 329 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 2v4hA1 LEU 329 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.78 2v4hA1 GLN 330 H 0.06 0.70 0.01 -0.55 8.47 8.69 2v4hA1 GLN 330 HA 0.21 0.02 0.53 -0.75 4.36 4.37 2v4hA1 GLN 330 HB2 0.04 0.12 0.06 -0.04 2.15 2.33 2v4hA1 GLN 330 HB3 0.05 0.00 -0.08 -0.04 2.02 1.95 2v4hA1 GLN 330 HG2 0.03 -0.01 0.00 -0.04 2.40 2.38 2v4hA1 GLN 330 HG3 0.07 -0.02 0.04 -0.04 2.39 2.43 2v4hA1 GLN 330 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2v4hA1 GLN 330 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 2v4hA1 ARG 331 H 0.02 0.40 -0.36 -0.55 8.46 7.97 2v4hA1 ARG 331 HA 0.02 -0.05 0.38 -0.75 4.34 3.93 2v4hA1 ARG 331 HB2 0.00 0.66 0.35 -0.04 1.90 2.88 2v4hA1 ARG 331 HB3 -0.01 0.02 0.15 -0.04 1.80 1.92 2v4hA1 ARG 331 HG2 -0.00 -0.06 0.13 -0.04 1.67 1.69 2v4hA1 ARG 331 HG3 0.00 -0.08 0.11 -0.04 1.67 1.67 2v4hA1 ARG 331 HD2 -0.01 0.05 0.03 -0.04 3.22 3.25 2v4hA1 ARG 331 HD3 -0.00 -0.07 0.04 -0.04 3.22 3.14 2v4hA1 GLU 332 H -0.01 0.31 -0.74 -0.55 8.60 7.62 2v4hA1 GLU 332 HA -0.06 0.10 0.95 -0.75 4.29 4.52 2v4hA1 GLU 332 HB2 -0.19 0.17 0.12 -0.04 2.09 2.15 2v4hA1 GLU 332 HB3 -0.19 -0.08 0.08 -0.04 1.99 1.76 2v4hA1 GLU 332 HG2 -0.06 0.26 -0.13 -0.04 2.34 2.37 2v4hA1 GLU 332 HG3 -0.09 -0.06 -0.05 -0.04 2.34 2.09 2v4hA1 PHE 333 H 0.10 0.46 0.06 -0.55 8.34 8.41 2v4hA1 PHE 333 HA -0.01 0.09 0.53 -0.75 4.62 4.49 2v4hA1 PHE 333 HB2 -0.01 0.09 0.24 -0.04 3.15 3.43 2v4hA1 PHE 333 HB3 -0.01 -0.04 0.09 -0.04 3.06 3.06 2v4hA1 PHE 333 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 2v4hA1 PHE 333 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 2v4hA1 PHE 333 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 2v4hA1 ASN 334 H 0.07 0.16 -0.34 -0.55 8.53 7.88 2v4hA1 ASN 334 HA 0.06 0.15 0.75 -0.75 4.76 4.97 2v4hA1 ASN 334 HB2 0.03 0.04 -0.09 -0.04 2.88 2.82 2v4hA1 ASN 334 HB3 0.03 -0.01 0.04 -0.04 2.79 2.80 2v4hA1 ASN 334 HD21 0.03 -0.05 -0.17 -0.04 7.03 6.80 2v4hA1 ASN 334 HD22 0.02 0.03 -0.00 -0.04 7.74 7.75 2v4hA1 LYS 335 H 0.01 0.07 -0.23 -0.55 8.42 7.71 2v4hA1 LYS 335 HA 0.00 0.09 0.64 -0.75 4.32 4.29 2v4hA1 LYS 335 HB2 -0.02 0.09 0.25 -0.04 1.87 2.15 2v4hA1 LYS 335 HB3 -0.03 0.04 0.11 -0.04 1.79 1.87 2v4hA1 LYS 335 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.42 2v4hA1 LYS 335 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 2v4hA1 LYS 335 HD2 -0.02 0.04 0.12 -0.04 1.69 1.79 2v4hA1 LYS 335 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.62 2v4hA1 LYS 335 HE2 -0.01 0.00 0.09 -0.04 2.99 3.03 2v4hA1 LYS 335 HE3 -0.00 -0.07 0.04 -0.04 2.99 2.91 2v4hA1 LEU 336 H -0.04 0.75 0.07 -0.55 8.37 8.61 2v4hA1 LEU 336 HA -0.02 0.16 0.50 -0.75 4.35 4.24 2v4hA1 LEU 336 HB2 -0.09 -0.05 0.12 -0.04 1.64 1.58 2v4hA1 LEU 336 HB3 -0.14 -0.00 0.12 -0.04 1.64 1.57 2v4hA1 LEU 336 HG -0.05 -0.02 0.11 -0.04 1.64 1.63 2v4hA1 LEU 336 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 2v4hA1 LEU 336 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.77 2v4hA1 LYS 337 H 0.05 0.05 -0.88 -0.55 8.42 7.09 2v4hA1 LYS 337 HA 0.14 0.07 0.46 -0.75 4.32 4.24 2v4hA1 LYS 337 HB2 0.06 -0.10 0.06 -0.04 1.87 1.85 2v4hA1 LYS 337 HB3 0.11 0.39 0.18 -0.04 1.79 2.43 2v4hA1 LYS 337 HG2 0.05 -0.05 0.09 -0.04 1.46 1.51 2v4hA1 LYS 337 HG3 0.04 0.04 -0.38 -0.04 1.46 1.12 2v4hA1 LYS 337 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.58 2v4hA1 LYS 337 HD3 0.03 -0.08 0.01 -0.04 1.68 1.60 2v4hA1 LYS 337 HE2 0.02 -0.06 0.05 -0.04 2.99 2.96 2v4hA1 LYS 337 HE3 0.02 0.24 0.04 -0.04 2.99 3.25