============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 15 0.900 6.796 44.385 36.329 -99.200 -91.000 TRP 20 1.040 1.719 34.425 35.002 -99.200 -91.000 TRP6 20 1.020 1.465 35.728 33.044 -99.200 -91.000 PHE 25 1.000 -4.936 44.738 33.127 -99.200 -91.000 TYR 33 0.840 -2.149 58.059 30.947 -99.200 -91.000 HIS 35 0.900 -5.570 54.706 34.556 -99.200 -91.000 TYR 36 0.840 -1.690 47.766 37.352 -99.200 -91.000 TYR 37 0.840 -9.003 50.789 37.956 -99.200 -91.000 HIS 50 0.900 1.189 58.547 28.140 -99.200 -91.000 PHE 66 1.000 -2.401 40.868 25.925 -99.200 -91.000 HIS 75 0.900 10.046 44.566 27.968 -99.200 -91.000 TYR 76 0.840 3.503 47.380 32.784 -99.200 -91.000 PHE 77 1.000 6.453 39.384 29.004 -99.200 -91.000 TRP 89 1.040 -8.028 43.042 26.633 -99.200 -91.000 TRP6 89 1.020 -8.042 45.174 27.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zm0B1 ARG 242 HA -0.01 -0.02 0.15 -0.75 4.34 3.71 1zm0B1 GLY 243 H 0.03 -0.00 0.06 -0.55 8.43 7.97 1zm0B1 GLY 243 HA2 0.05 -0.19 0.44 -0.51 4.01 3.80 1zm0B1 GLY 243 HA3 0.07 0.21 0.35 -0.51 4.01 4.13 1zm0B1 VAL 244 H 0.04 -0.00 0.21 -0.55 8.24 7.93 1zm0B1 VAL 244 HA 0.02 0.16 0.68 -0.75 4.13 4.23 1zm0B1 VAL 244 HB 0.02 -0.02 0.08 -0.04 2.12 2.16 1zm0B1 VAL 244 HG13 0.02 -0.02 0.05 -0.04 0.97 0.98 1zm0B1 VAL 244 HG23 0.01 0.06 -0.04 -0.04 0.95 0.94 1zm0B1 ILE 245 H 0.02 0.11 0.17 -0.55 8.25 8.00 1zm0B1 ILE 245 HA 0.06 0.27 0.64 -0.75 4.18 4.40 1zm0B1 ILE 245 HB 0.02 -0.04 0.13 -0.04 1.89 1.95 1zm0B1 ILE 245 HG12 0.06 0.07 -0.07 -0.04 1.49 1.51 1zm0B1 ILE 245 HG13 0.02 0.00 0.06 -0.04 1.21 1.26 1zm0B1 ILE 245 HG23 0.04 0.00 -0.18 -0.04 0.93 0.76 1zm0B1 ILE 245 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1zm0B1 ILE 246 H 0.04 0.59 0.36 -0.55 8.25 8.69 1zm0B1 ILE 246 HA -0.02 0.18 0.93 -0.75 4.18 4.52 1zm0B1 ILE 246 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 1zm0B1 ILE 246 HG12 0.02 0.02 -0.15 -0.04 1.49 1.34 1zm0B1 ILE 246 HG13 -0.08 -0.02 -0.46 -0.04 1.21 0.61 1zm0B1 ILE 246 HG23 0.03 0.03 -0.16 -0.04 0.93 0.78 1zm0B1 ILE 246 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.71 1zm0B1 LYS 247 H 0.01 0.21 0.18 -0.55 8.42 8.26 1zm0B1 LYS 247 HA -0.14 0.06 0.57 -0.75 4.32 4.05 1zm0B1 LYS 247 HB2 -0.31 0.20 -0.24 -0.04 1.87 1.48 1zm0B1 LYS 247 HB3 -0.38 -0.07 -0.09 -0.04 1.79 1.21 1zm0B1 LYS 247 HG2 -1.35 -0.02 -0.34 -0.04 1.46 -0.29 1zm0B1 LYS 247 HG3 -0.55 0.02 0.03 -0.04 1.46 0.91 1zm0B1 LYS 247 HD2 -0.64 0.04 -0.08 -0.04 1.69 0.97 1zm0B1 LYS 247 HD3 -1.48 -0.03 -0.12 -0.04 1.68 -0.00 1zm0B1 LYS 247 HE2 -1.70 -0.06 -0.24 -0.04 2.99 0.95 1zm0B1 LYS 247 HE3 -1.65 0.03 -0.14 -0.04 2.99 1.19 1zm0B1 GLN 248 H -0.05 0.24 0.21 -0.55 8.47 8.32 1zm0B1 GLN 248 HA 0.32 0.38 1.13 -0.75 4.36 5.43 1zm0B1 GLN 248 HB2 0.08 -0.04 0.01 -0.04 2.15 2.17 1zm0B1 GLN 248 HB3 0.14 0.08 0.15 -0.04 2.02 2.35 1zm0B1 GLN 248 HG2 0.10 0.04 -0.12 -0.04 2.40 2.37 1zm0B1 GLN 248 HG3 0.04 -0.10 -0.19 -0.04 2.39 2.10 1zm0B1 GLN 248 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 1zm0B1 GLN 248 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.58 1zm0B1 GLY 249 H 0.44 0.55 0.36 -0.55 8.43 9.24 1zm0B1 GLY 249 HA2 0.25 -0.01 0.42 -0.51 4.01 4.16 1zm0B1 GLY 249 HA3 0.47 0.12 0.54 -0.51 4.01 4.62 1zm0B1 CYS 250 H 0.24 0.11 0.22 -0.55 8.50 8.52 1zm0B1 CYS 250 HA 0.30 0.33 1.11 -0.75 4.58 5.57 1zm0B1 CYS 250 HB2 0.15 -0.06 0.11 -0.04 2.97 3.13 1zm0B1 CYS 250 HB3 0.15 0.02 0.02 -0.04 2.97 3.12 1zm0B1 LEU 251 H 0.32 0.65 0.44 -0.55 8.37 9.23 1zm0B1 LEU 251 HA 0.10 0.10 0.76 -0.75 4.35 4.56 1zm0B1 LEU 251 HB2 -0.19 -0.01 -0.12 -0.04 1.64 1.28 1zm0B1 LEU 251 HB3 -0.13 0.06 0.02 -0.04 1.64 1.55 1zm0B1 LEU 251 HG -0.19 -0.01 -0.67 -0.04 1.64 0.73 1zm0B1 LEU 251 HD13 -1.49 -0.01 -0.20 -0.04 0.93 -0.82 1zm0B1 LEU 251 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1zm0B1 LEU 252 H 0.08 0.51 0.30 -0.55 8.37 8.72 1zm0B1 LEU 252 HA 0.19 0.15 0.68 -0.75 4.35 4.62 1zm0B1 LEU 252 HB2 0.05 0.07 0.21 -0.04 1.64 1.92 1zm0B1 LEU 252 HB3 0.35 0.01 -0.09 -0.04 1.64 1.87 1zm0B1 LEU 252 HG 0.06 -0.06 -0.08 -0.04 1.64 1.52 1zm0B1 LEU 252 HD13 -0.14 0.02 -0.05 -0.04 0.93 0.71 1zm0B1 LEU 252 HD23 0.13 -0.01 -0.24 -0.04 0.89 0.73 1zm0B1 LYS 253 H 0.20 0.81 0.38 -0.55 8.42 9.26 1zm0B1 LYS 253 HA 0.06 0.23 1.08 -0.75 4.32 4.93 1zm0B1 LYS 253 HB2 0.25 -0.03 -0.12 -0.04 1.87 1.93 1zm0B1 LYS 253 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 1zm0B1 LYS 253 HG2 -0.17 0.11 -0.35 -0.04 1.46 1.01 1zm0B1 LYS 253 HG3 -0.04 0.00 -0.04 -0.04 1.46 1.34 1zm0B1 LYS 253 HD2 -0.26 -0.03 -0.13 -0.04 1.69 1.23 1zm0B1 LYS 253 HD3 -0.39 -0.04 -0.13 -0.04 1.68 1.08 1zm0B1 LYS 253 HE2 0.13 -0.01 -0.09 -0.04 2.99 2.98 1zm0B1 LYS 253 HE3 -0.73 -0.05 -0.10 -0.04 2.99 2.07 1zm0B1 GLN 254 H -0.49 0.66 0.31 -0.55 8.47 8.41 1zm0B1 GLN 254 HA -0.99 0.14 0.79 -0.75 4.36 3.55 1zm0B1 GLN 254 HB2 -2.93 -0.07 0.00 -0.04 2.15 -0.89 1zm0B1 GLN 254 HB3 -0.85 -0.09 0.17 -0.04 2.02 1.21 1zm0B1 GLN 254 HG2 -0.68 0.40 -0.15 -0.04 2.40 1.93 1zm0B1 GLN 254 HG3 -1.11 0.03 -0.11 -0.04 2.39 1.16 1zm0B1 GLN 254 HE21 -0.20 -0.07 -0.04 -0.04 6.97 6.61 1zm0B1 GLN 254 HE22 -0.31 0.10 -0.06 -0.04 7.69 7.38 1zm0B1 GLY 255 H -0.44 0.62 0.31 -0.55 8.43 8.38 1zm0B1 GLY 255 HA2 -0.24 0.02 0.55 -0.51 4.01 3.84 1zm0B1 GLY 255 HA3 -0.19 -0.09 0.37 -0.51 4.01 3.59 1zm0B1 HIS 256 H -0.02 -0.02 0.21 -0.55 8.41 8.03 1zm0B1 HIS 256 HA -0.18 0.21 0.65 -0.75 4.63 4.57 1zm0B1 HIS 256 HB2 -0.10 -0.10 0.12 -0.04 3.26 3.14 1zm0B1 HIS 256 HB3 -0.12 0.01 0.02 -0.04 3.20 3.07 1zm0B1 HIS 256 HD2 -0.17 -0.03 0.06 -0.04 6.97 6.78 1zm0B1 HIS 256 HE1 -0.31 -0.03 0.01 -0.04 7.75 7.38 1zm0B1 ARG 257 H 0.00 -0.09 0.13 -0.55 8.46 7.95 1zm0B1 ARG 257 HA -0.02 0.11 0.50 -0.75 4.34 4.17 1zm0B1 ARG 257 HB2 -0.01 0.01 0.15 -0.04 1.90 2.01 1zm0B1 ARG 257 HB3 -0.03 -0.15 0.21 -0.04 1.80 1.79 1zm0B1 ARG 257 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.59 1zm0B1 ARG 257 HG3 -0.03 0.03 -0.25 -0.04 1.67 1.39 1zm0B1 ARG 257 HD2 -0.02 0.05 0.05 -0.04 3.22 3.26 1zm0B1 ARG 257 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 1zm0B1 ARG 258 H -0.06 -0.01 0.04 -0.55 8.46 7.87 1zm0B1 ARG 258 HA -0.06 0.20 0.73 -0.75 4.34 4.46 1zm0B1 ARG 258 HB2 -0.05 -0.05 0.04 -0.04 1.90 1.79 1zm0B1 ARG 258 HB3 -0.04 0.02 0.07 -0.04 1.80 1.81 1zm0B1 ARG 258 HG2 -0.03 0.10 -0.10 -0.04 1.67 1.60 1zm0B1 ARG 258 HG3 -0.03 -0.10 -0.12 -0.04 1.67 1.38 1zm0B1 ARG 258 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.14 1zm0B1 ARG 258 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1zm0B1 LYS 259 H -0.07 0.13 0.01 -0.55 8.42 7.93 1zm0B1 LYS 259 HA -0.26 0.51 0.95 -0.75 4.32 4.78 1zm0B1 LYS 259 HB2 -0.07 -0.06 0.12 -0.04 1.87 1.82 1zm0B1 LYS 259 HB3 -0.16 0.02 0.15 -0.04 1.79 1.76 1zm0B1 LYS 259 HG2 -0.11 -0.04 -0.20 -0.04 1.46 1.06 1zm0B1 LYS 259 HG3 -0.11 -0.04 -0.04 -0.04 1.46 1.23 1zm0B1 LYS 259 HD2 -0.27 -0.05 -0.05 -0.04 1.69 1.28 1zm0B1 LYS 259 HD3 -0.24 0.25 -0.25 -0.04 1.68 1.40 1zm0B1 LYS 259 HE2 -0.12 0.09 -0.13 -0.04 2.99 2.79 1zm0B1 LYS 259 HE3 -0.15 -0.09 -0.05 -0.04 2.99 2.66 1zm0B1 ASN 260 H -0.13 0.03 -0.56 -0.55 8.53 7.33 1zm0B1 ASN 260 HA 0.07 0.14 0.58 -0.75 4.76 4.80 1zm0B1 ASN 260 HB2 0.04 0.05 0.06 -0.04 2.88 2.99 1zm0B1 ASN 260 HB3 0.00 -0.02 0.02 -0.04 2.79 2.75 1zm0B1 ASN 260 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.88 1zm0B1 ASN 260 HD22 0.00 0.05 -0.06 -0.04 7.74 7.69 1zm0B1 TRP 261 H 0.27 0.18 0.16 -0.55 7.97 8.03 1zm0B1 TRP 261 HA -0.04 0.30 0.97 -0.75 4.62 5.10 1zm0B1 TRP 261 HB2 -0.02 -0.02 0.05 -0.04 3.23 3.20 1zm0B1 TRP 261 HB3 -0.02 -0.02 -0.14 -0.04 3.23 3.01 1zm0B1 TRP 261 HD1 -0.03 -0.06 -0.08 -0.04 7.22 7.01 1zm0B1 TRP 261 HE1 -0.06 0.02 -0.08 -0.04 10.20 10.04 1zm0B1 TRP 261 HE3 -0.03 -0.08 -0.53 -0.04 7.59 6.90 1zm0B1 TRP 261 HZ2 -0.04 -0.01 -0.12 -0.04 7.44 7.22 1zm0B1 TRP 261 HZ3 -0.07 -0.02 -0.41 -0.04 7.13 6.60 1zm0B1 TRP 261 HH2 0.06 -0.02 -0.28 -0.04 7.19 6.91 1zm0B1 LYS 262 H 0.11 0.70 0.32 -0.55 8.42 9.00 1zm0B1 LYS 262 HA 0.10 0.14 0.98 -0.75 4.32 4.78 1zm0B1 LYS 262 HB2 0.01 0.05 0.04 -0.04 1.87 1.93 1zm0B1 LYS 262 HB3 0.04 0.06 0.05 -0.04 1.79 1.90 1zm0B1 LYS 262 HG2 0.01 -0.09 -0.42 -0.04 1.46 0.92 1zm0B1 LYS 262 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 1zm0B1 LYS 262 HD2 0.04 -0.00 0.04 -0.04 1.69 1.73 1zm0B1 LYS 262 HD3 0.05 0.14 0.00 -0.04 1.68 1.83 1zm0B1 LYS 262 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.82 1zm0B1 LYS 262 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1zm0B1 VAL 263 H 0.08 0.11 0.20 -0.55 8.24 8.08 1zm0B1 VAL 263 HA 0.12 0.17 0.65 -0.75 4.13 4.32 1zm0B1 VAL 263 HB 0.07 -0.04 0.15 -0.04 2.12 2.26 1zm0B1 VAL 263 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.87 1zm0B1 VAL 263 HG23 0.07 -0.00 -0.01 -0.04 0.95 0.97 1zm0B1 ARG 264 H 0.14 0.57 0.43 -0.55 8.46 9.05 1zm0B1 ARG 264 HA 0.01 0.18 0.88 -0.75 4.34 4.65 1zm0B1 ARG 264 HB2 -0.24 -0.03 -0.01 -0.04 1.90 1.59 1zm0B1 ARG 264 HB3 -0.34 0.05 0.04 -0.04 1.80 1.51 1zm0B1 ARG 264 HG2 -0.00 -0.02 -0.64 -0.04 1.67 0.97 1zm0B1 ARG 264 HG3 -0.16 -0.05 -0.14 -0.04 1.67 1.28 1zm0B1 ARG 264 HD2 0.05 0.02 -0.07 -0.04 3.22 3.18 1zm0B1 ARG 264 HD3 0.02 0.17 0.17 -0.04 3.22 3.54 1zm0B1 LYS 265 H 0.02 0.44 0.05 -0.55 8.42 8.38 1zm0B1 LYS 265 HA 0.17 0.07 0.70 -0.75 4.32 4.50 1zm0B1 LYS 265 HB2 0.08 0.07 -0.06 -0.04 1.87 1.93 1zm0B1 LYS 265 HB3 0.11 -0.03 -0.06 -0.04 1.79 1.77 1zm0B1 LYS 265 HG2 0.16 0.09 -0.24 -0.04 1.46 1.43 1zm0B1 LYS 265 HG3 0.12 -0.07 -0.08 -0.04 1.46 1.39 1zm0B1 LYS 265 HD2 -0.02 0.12 -0.10 -0.04 1.69 1.65 1zm0B1 LYS 265 HD3 -0.15 -0.04 -0.16 -0.04 1.68 1.29 1zm0B1 LYS 265 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 1zm0B1 LYS 265 HE3 -0.08 -0.02 -0.09 -0.04 2.99 2.75 1zm0B1 PHE 266 H 0.43 0.68 0.35 -0.55 8.34 9.25 1zm0B1 PHE 266 HA 0.30 0.36 1.19 -0.75 4.62 5.72 1zm0B1 PHE 266 HB2 0.04 0.05 0.05 -0.04 3.15 3.24 1zm0B1 PHE 266 HB3 0.12 -0.02 -0.06 -0.04 3.06 3.06 1zm0B1 PHE 266 HD2 -0.01 0.05 -0.16 -0.04 7.28 7.12 1zm0B1 PHE 266 HE2 -0.11 0.02 -0.17 -0.04 7.38 7.08 1zm0B1 PHE 266 HZ -0.20 -0.00 -0.19 -0.04 7.32 6.89 1zm0B1 ILE 267 H 0.50 0.66 0.33 -0.55 8.25 9.18 1zm0B1 ILE 267 HA 0.35 0.18 1.04 -0.75 4.18 5.00 1zm0B1 ILE 267 HB 0.40 -0.04 0.08 -0.04 1.89 2.29 1zm0B1 ILE 267 HG12 0.13 0.03 -0.07 -0.04 1.49 1.54 1zm0B1 ILE 267 HG13 0.23 -0.06 -0.53 -0.04 1.21 0.81 1zm0B1 ILE 267 HG23 0.14 -0.00 -0.15 -0.04 0.93 0.88 1zm0B1 ILE 267 HD13 -0.20 -0.00 -0.11 -0.04 0.88 0.52 1zm0B1 LEU 268 H 0.28 0.73 0.38 -0.55 8.37 9.22 1zm0B1 LEU 268 HA 0.31 0.28 1.10 -0.75 4.35 5.29 1zm0B1 LEU 268 HB2 0.53 -0.03 -0.00 -0.04 1.64 2.10 1zm0B1 LEU 268 HB3 0.16 -0.06 0.19 -0.04 1.64 1.89 1zm0B1 LEU 268 HG 0.12 -0.01 -0.24 -0.04 1.64 1.47 1zm0B1 LEU 268 HD13 0.20 0.04 -0.03 -0.04 0.93 1.10 1zm0B1 LEU 268 HD23 0.11 0.03 -0.33 -0.04 0.89 0.66 1zm0B1 ARG 269 H 0.24 0.66 0.40 -0.55 8.46 9.20 1zm0B1 ARG 269 HA 0.11 0.24 0.84 -0.75 4.34 4.77 1zm0B1 ARG 269 HB2 0.22 0.02 -0.00 -0.04 1.90 2.09 1zm0B1 ARG 269 HB3 0.13 -0.04 -0.10 -0.04 1.80 1.75 1zm0B1 ARG 269 HG2 0.07 -0.07 -0.79 -0.04 1.67 0.84 1zm0B1 ARG 269 HG3 0.12 -0.07 -0.53 -0.04 1.67 1.15 1zm0B1 ARG 269 HD2 0.06 -0.02 -0.12 -0.04 3.22 3.10 1zm0B1 ARG 269 HD3 0.03 0.31 -0.06 -0.04 3.22 3.46 1zm0B1 GLU 270 H 0.09 0.07 0.11 -0.55 8.60 8.32 1zm0B1 GLU 270 HA 0.07 0.20 0.48 -0.75 4.29 4.29 1zm0B1 GLU 270 HB2 0.05 0.04 0.19 -0.04 2.09 2.32 1zm0B1 GLU 270 HB3 0.05 -0.17 0.20 -0.04 1.99 2.03 1zm0B1 GLU 270 HG2 0.03 0.18 0.04 -0.04 2.34 2.55 1zm0B1 GLU 270 HG3 0.03 -0.02 -0.06 -0.04 2.34 2.25 1zm0B1 ASP 271 H 0.06 -0.07 0.14 -0.55 8.40 7.98 1zm0B1 ASP 271 HA 0.05 0.00 0.32 -0.75 4.63 4.26 1zm0B1 ASP 271 HB2 0.05 -0.19 0.23 -0.04 2.71 2.76 1zm0B1 ASP 271 HB3 0.06 0.08 0.10 -0.04 2.70 2.91 1zm0B1 PRO 272 HA 0.20 0.04 0.70 -0.51 4.44 4.86 1zm0B1 PRO 272 HB2 0.41 0.02 -0.06 -0.04 2.28 2.60 1zm0B1 PRO 272 HB3 0.17 0.00 0.04 -0.04 2.02 2.20 1zm0B1 PRO 272 HG2 0.12 0.08 -0.19 -0.04 2.03 2.00 1zm0B1 PRO 272 HG3 0.07 0.12 -0.07 -0.04 2.03 2.11 1zm0B1 PRO 272 HD2 0.09 -0.12 0.03 -0.04 3.68 3.64 1zm0B1 PRO 272 HD3 0.07 0.08 0.04 -0.04 3.65 3.81 1zm0B1 ALA 273 H 0.14 0.09 0.06 -0.55 8.40 8.14 1zm0B1 ALA 273 HA 0.13 0.37 0.54 -0.75 4.34 4.63 1zm0B1 ALA 273 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 1zm0B1 TYR 274 H 0.28 0.39 0.24 -0.55 8.29 8.65 1zm0B1 TYR 274 HA 0.11 0.24 0.89 -0.75 4.56 5.05 1zm0B1 TYR 274 HB2 0.21 0.07 -0.06 -0.04 3.06 3.23 1zm0B1 TYR 274 HB3 0.04 -0.06 -0.21 -0.04 2.98 2.72 1zm0B1 TYR 274 HD2 -0.01 0.07 -0.53 -0.04 7.15 6.64 1zm0B1 TYR 274 HE2 -0.11 -0.03 -0.14 -0.04 6.85 6.53 1zm0B1 LEU 275 H 0.10 0.53 0.24 -0.55 8.37 8.69 1zm0B1 LEU 275 HA 0.29 0.25 1.01 -0.75 4.35 5.14 1zm0B1 LEU 275 HB2 0.13 0.01 -0.01 -0.04 1.64 1.73 1zm0B1 LEU 275 HB3 0.05 -0.03 0.14 -0.04 1.64 1.76 1zm0B1 LEU 275 HG 0.40 0.05 -0.31 -0.04 1.64 1.75 1zm0B1 LEU 275 HD13 0.24 0.01 -0.15 -0.04 0.93 0.99 1zm0B1 LEU 275 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.57 1zm0B1 HIS 276 H 0.41 0.73 0.32 -0.55 8.41 9.31 1zm0B1 HIS 276 HA -0.06 0.20 1.03 -0.75 4.63 5.04 1zm0B1 HIS 276 HB2 0.22 0.01 0.13 -0.04 3.26 3.59 1zm0B1 HIS 276 HB3 -0.36 0.01 0.02 -0.04 3.20 2.83 1zm0B1 HIS 276 HD2 -0.24 0.03 -0.05 -0.04 6.97 6.67 1zm0B1 HIS 276 HE1 -0.26 0.04 -0.13 -0.04 7.75 7.36 1zm0B1 TYR 277 H -0.54 0.46 0.32 -0.55 8.29 7.97 1zm0B1 TYR 277 HA -0.35 0.40 1.14 -0.75 4.56 5.00 1zm0B1 TYR 277 HB2 -0.80 0.05 0.01 -0.04 3.06 2.27 1zm0B1 TYR 277 HB3 -0.77 -0.00 -0.16 -0.04 2.98 2.00 1zm0B1 TYR 277 HD2 -0.12 0.05 -0.21 -0.04 7.15 6.84 1zm0B1 TYR 277 HE2 -0.02 0.02 -0.17 -0.04 6.85 6.64 1zm0B1 TYR 278 H 0.12 0.78 0.34 -0.55 8.29 8.98 1zm0B1 TYR 278 HA -0.05 0.01 0.96 -0.75 4.56 4.72 1zm0B1 TYR 278 HB2 -0.01 0.07 -0.00 -0.04 3.06 3.07 1zm0B1 TYR 278 HB3 -0.02 -0.03 0.18 -0.04 2.98 3.07 1zm0B1 TYR 278 HD2 -0.02 0.20 -0.28 -0.04 7.15 7.02 1zm0B1 TYR 278 HE2 0.02 0.02 -0.24 -0.04 6.85 6.61 1zm0B1 ASP 279 H 0.15 0.14 0.12 -0.55 8.40 8.26 1zm0B1 ASP 279 HA 0.06 0.14 0.56 -0.75 4.63 4.64 1zm0B1 ASP 279 HB2 0.05 0.03 0.08 -0.04 2.71 2.83 1zm0B1 ASP 279 HB3 0.07 0.01 -0.02 -0.04 2.70 2.72 1zm0B1 PRO 280 HA 0.06 -0.01 0.25 -0.51 4.44 4.23 1zm0B1 PRO 280 HB2 0.04 -0.02 -0.06 -0.04 2.28 2.20 1zm0B1 PRO 280 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.00 1zm0B1 PRO 280 HG2 0.05 -0.02 0.10 -0.04 2.03 2.11 1zm0B1 PRO 280 HG3 0.05 0.40 0.05 -0.04 2.03 2.48 1zm0B1 PRO 280 HD2 0.04 0.02 0.13 -0.04 3.68 3.83 1zm0B1 PRO 280 HD3 0.05 0.15 0.30 -0.04 3.65 4.11 1zm0B1 ALA 281 H 0.04 -0.05 -0.53 -0.55 8.40 7.31 1zm0B1 ALA 281 HA 0.03 0.11 0.63 -0.75 4.34 4.35 1zm0B1 ALA 281 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1zm0B1 GLY 282 H 0.01 0.07 0.10 -0.55 8.43 8.07 1zm0B1 GLY 282 HA2 -0.01 0.19 0.65 -0.51 4.01 4.33 1zm0B1 GLY 282 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 1zm0B1 ALA 283 H -0.02 0.26 0.04 -0.55 8.40 8.14 1zm0B1 ALA 283 HA 0.04 0.10 0.70 -0.75 4.34 4.43 1zm0B1 ALA 283 HB3 0.12 0.04 0.09 -0.04 1.41 1.62 1zm0B1 GLU 284 H 0.02 0.19 0.04 -0.55 8.60 8.30 1zm0B1 GLU 284 HA -0.02 0.12 0.33 -0.75 4.29 3.97 1zm0B1 GLU 284 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 1zm0B1 GLU 284 HB3 0.00 -0.04 0.11 -0.04 1.99 2.03 1zm0B1 GLU 284 HG2 0.01 0.00 -0.13 -0.04 2.34 2.18 1zm0B1 GLU 284 HG3 0.00 0.04 0.17 -0.04 2.34 2.51 1zm0B1 ASP 285 H 0.12 0.09 -1.12 -0.55 8.40 6.94 1zm0B1 ASP 285 HA 0.06 0.17 0.72 -0.75 4.63 4.83 1zm0B1 ASP 285 HB2 0.03 -0.09 -0.07 -0.04 2.71 2.53 1zm0B1 ASP 285 HB3 0.01 0.12 -0.13 -0.04 2.70 2.65 1zm0B1 PRO 286 HA -0.81 0.04 0.14 -0.51 4.44 3.31 1zm0B1 PRO 286 HB2 -0.21 -0.00 -0.07 -0.04 2.28 1.96 1zm0B1 PRO 286 HB3 -0.70 0.04 0.03 -0.04 2.02 1.35 1zm0B1 PRO 286 HG2 -0.03 0.04 -0.01 -0.04 2.03 1.99 1zm0B1 PRO 286 HG3 0.16 0.05 -0.05 -0.04 2.03 2.15 1zm0B1 PRO 286 HD2 -0.03 0.08 0.11 -0.04 3.68 3.80 1zm0B1 PRO 286 HD3 0.06 0.17 0.20 -0.04 3.65 4.04 1zm0B1 LEU 287 H -0.49 0.53 0.50 -0.55 8.37 8.37 1zm0B1 LEU 287 HA -0.13 0.11 0.83 -0.75 4.35 4.40 1zm0B1 LEU 287 HB2 -0.23 0.11 0.09 -0.04 1.64 1.57 1zm0B1 LEU 287 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.56 1zm0B1 LEU 287 HG -0.01 -0.10 -0.00 -0.04 1.64 1.49 1zm0B1 LEU 287 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.89 1zm0B1 LEU 287 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1zm0B1 GLY 288 H -0.92 0.33 0.25 -0.55 8.43 7.53 1zm0B1 GLY 288 HA2 -0.30 0.13 0.53 -0.51 4.01 3.86 1zm0B1 GLY 288 HA3 -0.69 0.03 0.28 -0.51 4.01 3.13 1zm0B1 ALA 289 H -0.16 0.27 0.17 -0.55 8.40 8.13 1zm0B1 ALA 289 HA -0.48 0.20 0.88 -0.75 4.34 4.19 1zm0B1 ALA 289 HB3 -0.38 0.01 -0.08 -0.04 1.41 0.93 1zm0B1 ILE 290 H -0.10 0.49 0.15 -0.55 8.25 8.24 1zm0B1 ILE 290 HA 0.00 0.15 1.04 -0.75 4.18 4.62 1zm0B1 ILE 290 HB -0.10 -0.05 0.18 -0.04 1.89 1.88 1zm0B1 ILE 290 HG12 -0.24 0.03 -0.21 -0.04 1.49 1.02 1zm0B1 ILE 290 HG13 -0.02 -0.01 -0.25 -0.04 1.21 0.89 1zm0B1 ILE 290 HG23 -0.21 0.03 -0.14 -0.04 0.93 0.57 1zm0B1 ILE 290 HD13 -0.72 -0.00 -0.13 -0.04 0.88 -0.01 1zm0B1 HIS 291 H 0.08 0.14 0.11 -0.55 8.41 8.19 1zm0B1 HIS 291 HA -0.96 0.13 0.56 -0.75 4.63 3.60 1zm0B1 HIS 291 HB2 -0.14 0.00 0.11 -0.04 3.26 3.19 1zm0B1 HIS 291 HB3 -0.14 -0.03 0.12 -0.04 3.20 3.11 1zm0B1 HIS 291 HD2 -0.06 -0.01 0.02 -0.04 6.97 6.88 1zm0B1 HIS 291 HE1 -0.13 0.01 0.10 -0.04 7.75 7.69 1zm0B1 LEU 292 H -0.23 0.94 0.45 -0.55 8.37 8.98 1zm0B1 LEU 292 HA -0.15 0.13 0.80 -0.75 4.35 4.37 1zm0B1 LEU 292 HB2 -0.06 0.04 -0.11 -0.04 1.64 1.47 1zm0B1 LEU 292 HB3 -0.05 -0.02 0.05 -0.04 1.64 1.58 1zm0B1 LEU 292 HG -0.03 0.10 -0.16 -0.04 1.64 1.51 1zm0B1 LEU 292 HD13 0.08 0.00 -0.22 -0.04 0.93 0.76 1zm0B1 LEU 292 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 1zm0B1 ARG 293 H -0.83 0.07 0.09 -0.55 8.46 7.23 1zm0B1 ARG 293 HA -0.17 0.11 0.54 -0.75 4.34 4.07 1zm0B1 ARG 293 HB2 -0.28 0.00 0.20 -0.04 1.90 1.78 1zm0B1 ARG 293 HB3 -0.55 -0.05 0.14 -0.04 1.80 1.31 1zm0B1 ARG 293 HG2 -0.10 0.04 -0.03 -0.04 1.67 1.54 1zm0B1 ARG 293 HG3 -0.05 0.07 0.10 -0.04 1.67 1.74 1zm0B1 ARG 293 HD2 0.04 -0.01 0.04 -0.04 3.22 3.25 1zm0B1 ARG 293 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.07 1zm0B1 GLY 294 H -0.09 0.21 0.31 -0.55 8.43 8.31 1zm0B1 GLY 294 HA2 -0.06 0.02 0.39 -0.51 4.01 3.85 1zm0B1 GLY 294 HA3 -0.08 0.01 0.49 -0.51 4.01 3.92 1zm0B1 CYS 295 H -0.09 0.48 -0.17 -0.55 8.50 8.16 1zm0B1 CYS 295 HA -0.06 0.16 0.56 -0.75 4.58 4.49 1zm0B1 CYS 295 HB2 -0.05 -0.01 -0.12 -0.04 2.97 2.74 1zm0B1 CYS 295 HB3 -0.09 -0.05 0.01 -0.04 2.97 2.80 1zm0B1 VAL 296 H -0.06 0.61 0.37 -0.55 8.24 8.61 1zm0B1 VAL 296 HA -0.03 0.16 0.84 -0.75 4.13 4.35 1zm0B1 VAL 296 HB -0.06 -0.02 0.12 -0.04 2.12 2.12 1zm0B1 VAL 296 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.78 1zm0B1 VAL 296 HG23 -0.03 0.02 -0.07 -0.04 0.95 0.84 1zm0B1 VAL 297 H -0.01 0.26 0.13 -0.55 8.24 8.07 1zm0B1 VAL 297 HA -0.01 0.44 1.01 -0.75 4.13 4.82 1zm0B1 VAL 297 HB 0.03 0.01 -0.19 -0.04 2.12 1.93 1zm0B1 VAL 297 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.93 1zm0B1 VAL 297 HG23 0.14 -0.02 -0.20 -0.04 0.95 0.83 1zm0B1 THR 298 H 0.01 0.51 0.32 -0.55 8.28 8.58 1zm0B1 THR 298 HA 0.02 0.15 0.83 -0.75 4.39 4.64 1zm0B1 THR 298 HB 0.02 -0.03 0.15 -0.04 4.32 4.41 1zm0B1 THR 298 HG23 -0.00 -0.00 -0.24 -0.04 1.22 0.94 1zm0B1 SER 299 H 0.03 0.10 0.16 -0.55 8.46 8.21 1zm0B1 SER 299 HA 0.12 0.14 0.74 -0.75 4.49 4.74 1zm0B1 SER 299 HB2 0.03 -0.04 0.06 -0.04 3.95 3.96 1zm0B1 SER 299 HB3 0.05 0.07 0.00 -0.04 3.93 4.01 1zm0B1 VAL 300 H 0.12 0.97 0.39 -0.55 8.24 9.17 1zm0B1 VAL 300 HA 0.09 0.09 0.83 -0.75 4.13 4.39 1zm0B1 VAL 300 HB 0.17 -0.04 -0.08 -0.04 2.12 2.12 1zm0B1 VAL 300 HG13 0.21 0.04 -0.15 -0.04 0.97 1.03 1zm0B1 VAL 300 HG23 0.10 -0.01 -0.31 -0.04 0.95 0.70 1zm0B1 GLU 301 H 0.07 0.12 0.01 -0.55 8.60 8.26 1zm0B1 GLU 301 HA 0.05 0.18 0.57 -0.75 4.29 4.33 1zm0B1 GLU 301 HB2 0.04 0.03 0.07 -0.04 2.09 2.18 1zm0B1 GLU 301 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 1zm0B1 GLU 301 HG2 0.04 0.04 -0.10 -0.04 2.34 2.28 1zm0B1 GLU 301 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31 1zm0B1 GLU 310 HA -0.06 -0.10 0.26 -0.75 4.29 3.64 1zm0B1 GLU 311 H -0.09 0.13 0.38 -0.55 8.60 8.48 1zm0B1 GLU 311 HA -0.27 0.22 0.88 -0.75 4.29 4.36 1zm0B1 GLU 311 HB2 -0.08 -0.04 -0.34 -0.04 2.09 1.59 1zm0B1 GLU 311 HB3 -0.12 -0.02 -0.93 -0.04 1.99 0.88 1zm0B1 GLU 311 HG2 -0.64 0.00 -0.15 -0.04 2.34 1.51 1zm0B1 GLU 311 HG3 -0.42 0.12 -0.34 -0.04 2.34 1.66 1zm0B1 GLU 312 H -0.16 0.41 0.09 -0.55 8.60 8.40 1zm0B1 GLU 312 HA -0.03 0.09 0.56 -0.75 4.29 4.16 1zm0B1 GLU 312 HB2 -0.05 0.04 -0.14 -0.04 2.09 1.90 1zm0B1 GLU 312 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.85 1zm0B1 GLU 312 HG2 -0.02 0.05 0.17 -0.04 2.34 2.49 1zm0B1 GLU 312 HG3 -0.04 0.02 -0.32 -0.04 2.34 1.96 1zm0B1 ASN 313 H 0.02 0.14 0.12 -0.55 8.53 8.26 1zm0B1 ASN 313 HA 0.06 0.02 0.31 -0.75 4.76 4.39 1zm0B1 ASN 313 HB2 0.03 0.38 -0.18 -0.04 2.88 3.06 1zm0B1 ASN 313 HB3 0.07 -0.10 0.01 -0.04 2.79 2.73 1zm0B1 ASN 313 HD21 0.01 -0.00 -0.23 -0.04 7.03 6.77 1zm0B1 ASN 313 HD22 0.01 0.21 -0.67 -0.04 7.74 7.24 1zm0B1 LEU 314 H 0.08 0.09 -0.07 -0.55 8.37 7.92 1zm0B1 LEU 314 HA 0.14 0.32 0.87 -0.75 4.35 4.92 1zm0B1 LEU 314 HB2 0.11 -0.01 0.05 -0.04 1.64 1.75 1zm0B1 LEU 314 HB3 0.22 0.02 -0.06 -0.04 1.64 1.78 1zm0B1 LEU 314 HG 0.16 0.11 -0.12 -0.04 1.64 1.75 1zm0B1 LEU 314 HD13 -0.14 0.02 -0.37 -0.04 0.93 0.41 1zm0B1 LEU 314 HD23 0.19 0.00 -0.13 -0.04 0.89 0.91 1zm0B1 PHE 315 H -0.03 0.67 0.42 -0.55 8.34 8.85 1zm0B1 PHE 315 HA -0.02 0.12 0.95 -0.75 4.62 4.91 1zm0B1 PHE 315 HB2 -0.04 0.09 0.01 -0.04 3.15 3.16 1zm0B1 PHE 315 HB3 -0.01 -0.08 -0.12 -0.04 3.06 2.81 1zm0B1 PHE 315 HD2 -0.04 0.05 -0.16 -0.04 7.28 7.09 1zm0B1 PHE 315 HE2 -0.16 -0.02 -0.22 -0.04 7.38 6.94 1zm0B1 PHE 315 HZ -0.57 0.01 -0.18 -0.04 7.32 6.54 1zm0B1 GLU 316 H 0.02 0.64 0.33 -0.55 8.60 9.04 1zm0B1 GLU 316 HA -0.46 0.37 1.25 -0.75 4.29 4.69 1zm0B1 GLU 316 HB2 -1.36 0.02 -0.08 -0.04 2.09 0.62 1zm0B1 GLU 316 HB3 -0.35 -0.03 -0.09 -0.04 1.99 1.48 1zm0B1 GLU 316 HG2 -0.21 -0.07 -0.47 -0.04 2.34 1.54 1zm0B1 GLU 316 HG3 -0.39 0.05 -0.36 -0.04 2.34 1.60 1zm0B1 ILE 317 H -0.20 0.59 0.37 -0.55 8.25 8.45 1zm0B1 ILE 317 HA -0.06 0.30 1.14 -0.75 4.18 4.81 1zm0B1 ILE 317 HB -0.01 -0.05 0.15 -0.04 1.89 1.95 1zm0B1 ILE 317 HG12 0.04 0.04 -0.11 -0.04 1.49 1.41 1zm0B1 ILE 317 HG13 -0.04 -0.07 -0.19 -0.04 1.21 0.86 1zm0B1 ILE 317 HG23 -0.03 0.00 -0.22 -0.04 0.93 0.65 1zm0B1 ILE 317 HD13 -0.07 -0.00 -0.12 -0.04 0.88 0.65 1zm0B1 ILE 318 H -0.10 0.84 0.33 -0.55 8.25 8.78 1zm0B1 ILE 318 HA -0.21 0.26 0.86 -0.75 4.18 4.34 1zm0B1 ILE 318 HB -0.17 -0.05 0.16 -0.04 1.89 1.80 1zm0B1 ILE 318 HG12 -1.06 0.02 -0.20 -0.04 1.49 0.21 1zm0B1 ILE 318 HG13 -0.30 -0.05 -0.39 -0.04 1.21 0.43 1zm0B1 ILE 318 HG23 -0.25 0.05 -0.15 -0.04 0.93 0.54 1zm0B1 ILE 318 HD13 -0.17 -0.01 -0.10 -0.04 0.88 0.56 1zm0B1 THR 319 H 0.03 0.45 0.12 -0.55 8.28 8.32 1zm0B1 THR 319 HA -0.04 0.16 0.44 -0.75 4.39 4.19 1zm0B1 THR 319 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 1zm0B1 THR 319 HG23 0.08 0.08 0.01 -0.04 1.22 1.34 1zm0B1 ALA 320 H -0.07 0.25 0.04 -0.55 8.40 8.08 1zm0B1 ALA 320 HA -0.03 0.21 0.48 -0.75 4.34 4.24 1zm0B1 ALA 320 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1zm0B1 ASP 321 H 0.01 -0.01 -0.42 -0.55 8.40 7.43 1zm0B1 ASP 321 HA 0.01 0.28 0.93 -0.75 4.63 5.10 1zm0B1 ASP 321 HB2 0.03 0.02 0.17 -0.04 2.71 2.88 1zm0B1 ASP 321 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 1zm0B1 GLU 322 H 0.01 0.39 -0.47 -0.55 8.60 7.99 1zm0B1 GLU 322 HA 0.03 0.09 0.18 -0.75 4.29 3.84 1zm0B1 GLU 322 HB2 0.05 0.27 -0.18 -0.04 2.09 2.18 1zm0B1 GLU 322 HB3 0.11 -0.05 0.14 -0.04 1.99 2.15 1zm0B1 GLU 322 HG2 0.05 0.02 -0.06 -0.04 2.34 2.31 1zm0B1 GLU 322 HG3 0.03 0.00 -0.31 -0.04 2.34 2.02 1zm0B1 VAL 323 H 0.07 -0.06 -0.30 -0.55 8.24 7.40 1zm0B1 VAL 323 HA 0.08 0.19 0.77 -0.75 4.13 4.41 1zm0B1 VAL 323 HB 0.21 -0.09 0.07 -0.04 2.12 2.28 1zm0B1 VAL 323 HG13 -0.24 0.03 -0.09 -0.04 0.97 0.63 1zm0B1 VAL 323 HG23 0.04 0.01 -0.05 -0.04 0.95 0.90 1zm0B1 HIS 324 H 0.19 0.15 0.22 -0.55 8.41 8.43 1zm0B1 HIS 324 HA 0.02 0.35 0.98 -0.75 4.63 5.22 1zm0B1 HIS 324 HB2 0.11 -0.02 0.09 -0.04 3.26 3.40 1zm0B1 HIS 324 HB3 0.11 -0.02 -0.07 -0.04 3.20 3.17 1zm0B1 HIS 324 HD2 0.02 0.35 -0.06 -0.04 6.97 7.23 1zm0B1 HIS 324 HE1 0.05 -0.03 -0.07 -0.04 7.75 7.66 1zm0B1 TYR 325 H 0.03 0.54 0.31 -0.55 8.29 8.62 1zm0B1 TYR 325 HA -0.02 0.18 0.89 -0.75 4.56 4.86 1zm0B1 TYR 325 HB2 -0.10 -0.04 0.13 -0.04 3.06 3.00 1zm0B1 TYR 325 HB3 -0.13 0.01 -0.06 -0.04 2.98 2.76 1zm0B1 TYR 325 HD2 -0.02 0.07 -0.17 -0.04 7.15 6.99 1zm0B1 TYR 325 HE2 0.09 -0.04 -0.12 -0.04 6.85 6.73 1zm0B1 PHE 326 H 0.03 0.26 0.13 -0.55 8.34 8.20 1zm0B1 PHE 326 HA -0.11 0.25 1.05 -0.75 4.62 5.05 1zm0B1 PHE 326 HB2 -0.36 0.01 0.15 -0.04 3.15 2.91 1zm0B1 PHE 326 HB3 -0.04 0.03 -0.02 -0.04 3.06 2.99 1zm0B1 PHE 326 HD2 -0.01 0.00 -0.15 -0.04 7.28 7.08 1zm0B1 PHE 326 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.26 1zm0B1 PHE 326 HZ 0.07 -0.01 -0.10 -0.04 7.32 7.24 1zm0B1 LEU 327 H -0.39 0.63 0.40 -0.55 8.37 8.46 1zm0B1 LEU 327 HA 0.02 0.34 1.06 -0.75 4.35 5.02 1zm0B1 LEU 327 HB2 -1.76 -0.06 -0.03 -0.04 1.64 -0.25 1zm0B1 LEU 327 HB3 -0.65 0.00 -0.01 -0.04 1.64 0.95 1zm0B1 LEU 327 HG -0.44 -0.03 -0.42 -0.04 1.64 0.71 1zm0B1 LEU 327 HD13 -0.73 -0.01 -0.17 -0.04 0.93 -0.03 1zm0B1 LEU 327 HD23 -0.20 0.04 -0.17 -0.04 0.89 0.52 1zm0B1 GLN 328 H 0.04 0.54 0.31 -0.55 8.47 8.82 1zm0B1 GLN 328 HA 0.04 0.24 1.02 -0.75 4.36 4.91 1zm0B1 GLN 328 HB2 -0.45 -0.04 -0.15 -0.04 2.15 1.48 1zm0B1 GLN 328 HB3 -0.17 -0.11 0.12 -0.04 2.02 1.82 1zm0B1 GLN 328 HG2 -0.12 0.25 0.03 -0.04 2.40 2.52 1zm0B1 GLN 328 HG3 -0.21 -0.04 -0.07 -0.04 2.39 2.02 1zm0B1 GLN 328 HE21 -0.32 0.23 0.10 -0.04 6.97 6.95 1zm0B1 GLN 328 HE22 -0.18 0.05 0.04 -0.04 7.69 7.55 1zm0B1 ALA 329 H 0.20 0.50 0.26 -0.55 8.40 8.81 1zm0B1 ALA 329 HA 0.13 0.14 0.75 -0.75 4.34 4.60 1zm0B1 ALA 329 HB3 0.17 -0.03 0.06 -0.04 1.41 1.56 1zm0B1 ALA 330 H 0.10 0.06 0.19 -0.55 8.40 8.21 1zm0B1 ALA 330 HA 0.02 0.23 0.66 -0.75 4.34 4.50 1zm0B1 ALA 330 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1zm0B1 THR 331 H 0.06 0.02 0.09 -0.55 8.28 7.90 1zm0B1 THR 331 HA 0.02 0.35 0.81 -0.75 4.39 4.81 1zm0B1 THR 331 HB 0.02 0.03 0.15 -0.04 4.32 4.48 1zm0B1 THR 331 HG23 0.02 0.04 -0.17 -0.04 1.22 1.07 1zm0B1 PRO 332 HA 0.01 0.11 0.46 -0.51 4.44 4.51 1zm0B1 PRO 332 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 1zm0B1 PRO 332 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1zm0B1 PRO 332 HG2 0.00 0.10 0.10 -0.04 2.03 2.19 1zm0B1 PRO 332 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 1zm0B1 PRO 332 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 1zm0B1 PRO 332 HD3 0.01 0.23 0.23 -0.04 3.65 4.08 1zm0B1 LYS 333 H 0.01 0.16 -0.13 -0.55 8.42 7.90 1zm0B1 LYS 333 HA -0.01 0.11 0.38 -0.75 4.32 4.05 1zm0B1 LYS 333 HB2 -0.00 0.05 0.09 -0.04 1.87 1.97 1zm0B1 LYS 333 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 1zm0B1 LYS 333 HG2 -0.01 0.01 -0.22 -0.04 1.46 1.20 1zm0B1 LYS 333 HG3 -0.02 0.02 0.01 -0.04 1.46 1.44 1zm0B1 LYS 333 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 1zm0B1 LYS 333 HD3 -0.00 -0.00 -0.02 -0.04 1.68 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