============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 4 0.840 15.233 68.146 15.182 -99.200 -91.000 HIS 14 0.900 29.076 50.207 17.751 -99.200 -91.000 PHE 18 1.000 27.906 46.488 22.123 -99.200 -91.000 PHE 21 1.000 21.134 47.894 22.295 -99.200 -91.000 PHE 22 1.000 23.353 48.377 32.019 -99.200 -91.000 TRP 24 1.040 18.994 43.108 23.843 -99.200 -91.000 TRP6 24 1.020 17.362 44.558 22.924 -99.200 -91.000 PHE 40 1.000 17.003 50.846 15.201 -99.200 -91.000 TYR 41 0.840 18.765 56.010 22.086 -99.200 -91.000 TYR 42 0.840 16.863 47.991 26.947 -99.200 -91.000 PHE 52 1.000 22.514 58.615 15.489 -99.200 -91.000 TRP 61 1.040 13.696 45.135 18.198 -99.200 -91.000 TRP6 61 1.020 14.611 45.665 16.085 -99.200 -91.000 TRP 68 1.040 22.309 48.346 8.880 -99.200 -91.000 TRP6 68 1.020 22.238 50.666 9.257 -99.200 -91.000 HIS 71 0.900 17.141 53.159 11.325 -99.200 -91.000 TRP 74 1.040 8.747 49.089 11.179 -99.200 -91.000 TRP6 74 1.020 6.387 49.184 11.319 -99.200 -91.000 PHE 75 1.000 11.012 54.212 12.550 -99.200 -91.000 TYR 80 0.840 23.428 55.742 11.555 -99.200 -91.000 PHE 89 1.000 19.338 48.217 3.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uvlA1 SER 242 HA 0.03 -0.06 0.18 -0.75 4.49 3.89 2uvlA1 SER 242 HB2 0.04 -0.01 0.02 -0.04 3.95 3.97 2uvlA1 SER 242 HB3 0.03 -0.02 0.03 -0.04 3.93 3.93 2uvlA1 MET 243 H 0.06 0.18 0.10 -0.55 8.47 8.26 2uvlA1 MET 243 HA 0.04 0.15 0.89 -0.75 4.52 4.84 2uvlA1 MET 243 HB2 0.06 -0.05 0.03 -0.04 2.15 2.15 2uvlA1 MET 243 HB3 0.06 0.09 -0.00 -0.04 2.03 2.13 2uvlA1 MET 243 HG2 0.03 -0.03 -0.31 -0.04 2.63 2.28 2uvlA1 MET 243 HG3 0.03 -0.03 -0.04 -0.04 2.56 2.47 2uvlA1 MET 243 HE3 0.03 -0.02 0.04 -0.04 2.10 2.11 2uvlA1 ARG 244 H 0.04 0.12 0.11 -0.55 8.46 8.17 2uvlA1 ARG 244 HA 0.03 0.06 0.54 -0.75 4.34 4.22 2uvlA1 ARG 244 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 2uvlA1 ARG 244 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 2uvlA1 ARG 244 HG2 -0.04 0.05 -0.20 -0.04 1.67 1.44 2uvlA1 ARG 244 HG3 -0.05 0.02 0.04 -0.04 1.67 1.64 2uvlA1 ARG 244 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2uvlA1 ARG 244 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.03 2uvlA1 TYR 245 H -0.11 0.24 0.22 -0.55 8.29 8.09 2uvlA1 TYR 245 HA 0.02 0.11 0.68 -0.75 4.56 4.62 2uvlA1 TYR 245 HB2 0.02 -0.04 0.12 -0.04 3.06 3.12 2uvlA1 TYR 245 HB3 0.02 0.09 -0.08 -0.04 2.98 2.97 2uvlA1 TYR 245 HD2 0.02 -0.01 -0.28 -0.04 7.15 6.84 2uvlA1 TYR 245 HE2 0.01 0.00 -0.14 -0.04 6.85 6.69 2uvlA1 THR 246 H 0.15 0.06 0.15 -0.55 8.28 8.09 2uvlA1 THR 246 HA -0.08 0.26 0.89 -0.75 4.39 4.70 2uvlA1 THR 246 HB 0.02 -0.09 0.08 -0.04 4.32 4.29 2uvlA1 THR 246 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 2uvlA1 VAL 247 H 0.22 0.02 0.12 -0.55 8.24 8.06 2uvlA1 VAL 247 HA 0.04 0.12 0.89 -0.75 4.13 4.43 2uvlA1 VAL 247 HB 0.14 -0.01 0.10 -0.04 2.12 2.31 2uvlA1 VAL 247 HG13 0.24 -0.01 -0.33 -0.04 0.97 0.83 2uvlA1 VAL 247 HG23 0.14 -0.02 -0.09 -0.04 0.95 0.94 2uvlA1 SER 248 H 0.07 0.47 0.31 -0.55 8.46 8.77 2uvlA1 SER 248 HA 0.05 0.05 0.47 -0.75 4.49 4.31 2uvlA1 SER 248 HB2 0.14 0.05 -0.05 -0.04 3.95 4.05 2uvlA1 SER 248 HB3 0.08 0.02 -0.04 -0.04 3.93 3.95 2uvlA1 ASN 249 H 0.13 0.76 0.10 -0.55 8.53 8.97 2uvlA1 ASN 249 HA 0.02 0.17 0.93 -0.75 4.76 5.12 2uvlA1 ASN 249 HB2 0.12 0.07 -0.07 -0.04 2.88 2.95 2uvlA1 ASN 249 HB3 0.09 -0.01 0.18 -0.04 2.79 3.01 2uvlA1 ASN 249 HD21 -0.17 0.03 -0.08 -0.04 7.03 6.76 2uvlA1 ASN 249 HD22 0.06 0.05 -0.08 -0.04 7.74 7.73 2uvlA1 LEU 250 H 0.01 0.32 0.02 -0.55 8.37 8.17 2uvlA1 LEU 250 HA 0.06 0.07 0.29 -0.75 4.35 4.02 2uvlA1 LEU 250 HB2 -0.01 0.00 0.08 -0.04 1.64 1.67 2uvlA1 LEU 250 HB3 0.01 0.01 0.06 -0.04 1.64 1.67 2uvlA1 LEU 250 HG 0.01 0.09 -0.05 -0.04 1.64 1.65 2uvlA1 LEU 250 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 2uvlA1 LEU 250 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.89 2uvlA1 SER 251 H -0.05 0.10 -0.23 -0.55 8.46 7.73 2uvlA1 SER 251 HA -0.07 0.09 0.40 -0.75 4.49 4.15 2uvlA1 SER 251 HB2 -0.08 0.03 0.09 -0.04 3.95 3.95 2uvlA1 SER 251 HB3 -0.06 -0.01 0.07 -0.04 3.93 3.89 2uvlA1 MET 252 H -0.13 0.44 -0.54 -0.55 8.47 7.69 2uvlA1 MET 252 HA -0.26 0.14 0.78 -0.75 4.52 4.44 2uvlA1 MET 252 HB2 -0.29 0.06 0.05 -0.04 2.15 1.93 2uvlA1 MET 252 HB3 -0.38 0.01 0.10 -0.04 2.03 1.72 2uvlA1 MET 252 HG2 -0.48 -0.10 -0.27 -0.04 2.63 1.74 2uvlA1 MET 252 HG3 -1.79 0.02 -0.10 -0.04 2.56 0.65 2uvlA1 MET 252 HE3 -0.18 -0.02 -0.11 -0.04 2.10 1.74 2uvlA1 GLN 253 H -0.23 0.31 -0.26 -0.55 8.47 7.74 2uvlA1 GLN 253 HA -1.41 0.07 0.37 -0.75 4.36 2.63 2uvlA1 GLN 253 HB2 -0.15 0.04 0.10 -0.04 2.15 2.10 2uvlA1 GLN 253 HB3 -0.18 -0.04 0.03 -0.04 2.02 1.79 2uvlA1 GLN 253 HG2 0.15 -0.06 -0.04 -0.04 2.40 2.41 2uvlA1 GLN 253 HG3 -0.01 0.10 0.11 -0.04 2.39 2.55 2uvlA1 GLN 253 HE21 0.03 -0.03 0.03 -0.04 6.97 6.96 2uvlA1 GLN 253 HE22 0.00 0.25 0.17 -0.04 7.69 8.07 2uvlA1 THR 254 H -0.23 0.08 -0.19 -0.55 8.28 7.39 2uvlA1 THR 254 HA -0.13 0.25 0.88 -0.75 4.39 4.64 2uvlA1 THR 254 HB -0.02 -0.06 0.08 -0.04 4.32 4.28 2uvlA1 THR 254 HG23 -0.06 0.04 -0.04 -0.04 1.22 1.12 2uvlA1 HIS 255 H 0.07 0.21 0.16 -0.55 8.41 8.30 2uvlA1 HIS 255 HA -0.04 0.20 0.34 -0.75 4.63 4.39 2uvlA1 HIS 255 HB2 -0.01 0.10 0.12 -0.04 3.26 3.43 2uvlA1 HIS 255 HB3 -0.01 -0.06 0.10 -0.04 3.20 3.19 2uvlA1 HIS 255 HD2 -0.04 0.07 -0.15 -0.04 6.97 6.80 2uvlA1 HIS 255 HE1 -0.42 -0.01 -0.04 -0.04 7.75 7.24 2uvlA1 ALA 256 H 0.10 0.08 -0.18 -0.55 8.40 7.86 2uvlA1 ALA 256 HA 0.19 0.09 0.41 -0.75 4.34 4.28 2uvlA1 ALA 256 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 2uvlA1 ALA 257 H -0.03 0.04 -0.24 -0.55 8.40 7.63 2uvlA1 ALA 257 HA -0.04 0.05 0.42 -0.75 4.34 4.02 2uvlA1 ALA 257 HB3 -0.11 0.04 0.12 -0.04 1.41 1.42 2uvlA1 ARG 258 H -0.08 0.41 -0.25 -0.55 8.46 7.99 2uvlA1 ARG 258 HA 0.02 0.03 0.54 -0.75 4.34 4.17 2uvlA1 ARG 258 HB2 -0.06 0.02 0.09 -0.04 1.90 1.91 2uvlA1 ARG 258 HB3 0.17 0.22 0.01 -0.04 1.80 2.15 2uvlA1 ARG 258 HG2 -0.08 -0.12 -0.08 -0.04 1.67 1.35 2uvlA1 ARG 258 HG3 -0.18 0.12 -0.12 -0.04 1.67 1.45 2uvlA1 ARG 258 HD2 0.18 0.02 -0.61 -0.04 3.22 2.76 2uvlA1 ARG 258 HD3 -0.05 0.05 -0.08 -0.04 3.22 3.09 2uvlA1 PHE 259 H 0.04 0.61 0.01 -0.55 8.34 8.45 2uvlA1 PHE 259 HA 0.13 0.03 0.37 -0.75 4.62 4.40 2uvlA1 PHE 259 HB2 -0.45 0.05 0.12 -0.04 3.15 2.83 2uvlA1 PHE 259 HB3 -0.07 0.02 0.13 -0.04 3.06 3.09 2uvlA1 PHE 259 HD2 -0.06 0.03 -0.06 -0.04 7.28 7.15 2uvlA1 PHE 259 HE2 -0.08 -0.05 -0.09 -0.04 7.38 7.12 2uvlA1 PHE 259 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.22 2uvlA1 LYS 260 H 0.06 0.50 -0.30 -0.55 8.42 8.13 2uvlA1 LYS 260 HA -0.10 -0.00 0.32 -0.75 4.32 3.79 2uvlA1 LYS 260 HB2 -0.01 0.18 0.10 -0.04 1.87 2.10 2uvlA1 LYS 260 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.67 2uvlA1 LYS 260 HG2 -0.05 -0.07 0.03 -0.04 1.46 1.33 2uvlA1 LYS 260 HG3 0.00 0.27 0.05 -0.04 1.46 1.74 2uvlA1 LYS 260 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.58 2uvlA1 LYS 260 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.56 2uvlA1 LYS 260 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2uvlA1 LYS 260 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.82 2uvlA1 THR 261 H 0.06 0.37 -0.35 -0.55 8.28 7.81 2uvlA1 THR 261 HA 0.18 0.04 0.40 -0.75 4.39 4.25 2uvlA1 THR 261 HB 0.01 0.11 0.19 -0.04 4.32 4.60 2uvlA1 THR 261 HG23 0.04 0.04 0.11 -0.04 1.22 1.37 2uvlA1 PHE 262 H 0.18 0.46 -0.40 -0.55 8.34 8.03 2uvlA1 PHE 262 HA 0.04 0.10 0.63 -0.75 4.62 4.64 2uvlA1 PHE 262 HB2 -0.17 0.16 0.09 -0.04 3.15 3.19 2uvlA1 PHE 262 HB3 -0.28 -0.07 0.17 -0.04 3.06 2.84 2uvlA1 PHE 262 HD2 -0.69 0.08 0.04 -0.04 7.28 6.66 2uvlA1 PHE 262 HE2 -0.78 0.12 -0.14 -0.04 7.38 6.53 2uvlA1 PHE 262 HZ -0.27 -0.03 -0.45 -0.04 7.32 6.53 2uvlA1 PHE 263 H 0.35 0.38 -0.48 -0.55 8.34 8.04 2uvlA1 PHE 263 HA -0.03 0.01 0.32 -0.75 4.62 4.17 2uvlA1 PHE 263 HB2 -0.02 -0.06 0.10 -0.04 3.15 3.12 2uvlA1 PHE 263 HB3 -0.04 0.22 0.18 -0.04 3.06 3.37 2uvlA1 PHE 263 HD2 0.02 0.08 -0.02 -0.04 7.28 7.31 2uvlA1 PHE 263 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.34 2uvlA1 PHE 263 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 2uvlA1 ASN 264 H -0.85 0.16 -0.26 -0.55 8.53 7.04 2uvlA1 ASN 264 HA -0.25 0.18 0.75 -0.75 4.76 4.68 2uvlA1 ASN 264 HB2 -0.27 -0.02 0.15 -0.04 2.88 2.71 2uvlA1 ASN 264 HB3 -0.96 -0.03 0.00 -0.04 2.79 1.77 2uvlA1 ASN 264 HD21 -0.08 0.01 -0.02 -0.04 7.03 6.90 2uvlA1 ASN 264 HD22 -0.15 -0.04 0.01 -0.04 7.74 7.53 2uvlA1 TRP 265 H 0.09 0.44 -0.36 -0.55 7.97 7.59 2uvlA1 TRP 265 HA -0.44 0.17 0.64 -0.75 4.62 4.24 2uvlA1 TRP 265 HB2 -0.24 -0.08 0.06 -0.04 3.23 2.93 2uvlA1 TRP 265 HB3 -0.06 0.13 0.14 -0.04 3.23 3.40 2uvlA1 TRP 265 HD1 -0.09 -0.06 -0.19 -0.04 7.22 6.85 2uvlA1 TRP 265 HE1 -0.14 -0.01 0.03 -0.04 10.20 10.04 2uvlA1 TRP 265 HE3 -1.14 0.01 -0.04 -0.04 7.59 6.38 2uvlA1 TRP 265 HZ2 -0.31 -0.07 -0.07 -0.04 7.44 6.94 2uvlA1 TRP 265 HZ3 -0.02 0.00 -0.25 -0.04 7.13 6.82 2uvlA1 TRP 265 HH2 -0.37 0.04 -0.07 -0.04 7.19 6.76 2uvlA1 PRO 266 HA -0.15 0.07 0.43 -0.51 4.44 4.27 2uvlA1 PRO 266 HB2 -0.27 -0.18 0.03 -0.04 2.28 1.82 2uvlA1 PRO 266 HB3 -0.23 0.08 0.13 -0.04 2.02 1.96 2uvlA1 PRO 266 HG2 -0.82 -0.10 0.16 -0.04 2.03 1.23 2uvlA1 PRO 266 HG3 -0.48 0.11 0.19 -0.04 2.03 1.81 2uvlA1 PRO 266 HD2 -1.66 0.06 0.29 -0.04 3.68 2.34 2uvlA1 PRO 266 HD3 -0.53 0.25 0.34 -0.04 3.65 3.67 2uvlA1 SER 267 H -0.06 0.19 0.20 -0.55 8.46 8.24 2uvlA1 SER 267 HA 0.04 0.12 0.47 -0.75 4.49 4.37 2uvlA1 SER 267 HB2 0.02 0.01 0.15 -0.04 3.95 4.10 2uvlA1 SER 267 HB3 0.01 0.06 0.16 -0.04 3.93 4.11 2uvlA1 SER 268 H -0.11 0.04 -0.40 -0.55 8.46 7.45 2uvlA1 SER 268 HA -0.03 0.16 0.56 -0.75 4.49 4.43 2uvlA1 SER 268 HB2 -0.05 0.04 0.08 -0.04 3.95 3.98 2uvlA1 SER 268 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.87 2uvlA1 VAL 269 H -0.11 0.26 -0.33 -0.55 8.24 7.51 2uvlA1 VAL 269 HA -0.04 0.13 0.47 -0.75 4.13 3.94 2uvlA1 VAL 269 HB -0.07 0.06 0.13 -0.04 2.12 2.20 2uvlA1 VAL 269 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 2uvlA1 VAL 269 HG23 -0.59 -0.01 -0.00 -0.04 0.95 0.31 2uvlA1 LEU 270 H 0.10 0.15 -0.04 -0.55 8.37 8.04 2uvlA1 LEU 270 HA 0.07 0.04 0.18 -0.75 4.35 3.89 2uvlA1 LEU 270 HB2 0.07 0.13 0.18 -0.04 1.64 1.97 2uvlA1 LEU 270 HB3 0.05 -0.07 0.15 -0.04 1.64 1.73 2uvlA1 LEU 270 HG 0.03 0.19 -0.59 -0.04 1.64 1.22 2uvlA1 LEU 270 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.86 2uvlA1 LEU 270 HD23 0.03 -0.06 -0.16 -0.04 0.89 0.66 2uvlA1 VAL 271 H 0.18 0.12 -0.26 -0.55 8.24 7.74 2uvlA1 VAL 271 HA 0.04 0.15 0.75 -0.75 4.13 4.31 2uvlA1 VAL 271 HB -0.13 0.00 -0.06 -0.04 2.12 1.89 2uvlA1 VAL 271 HG13 0.26 0.01 -0.22 -0.04 0.97 0.99 2uvlA1 VAL 271 HG23 -0.00 -0.01 -0.15 -0.04 0.95 0.74 2uvlA1 ASN 272 H -0.08 0.15 0.06 -0.55 8.53 8.12 2uvlA1 ASN 272 HA -0.10 0.21 0.37 -0.75 4.76 4.49 2uvlA1 ASN 272 HB2 -0.06 0.10 0.11 -0.04 2.88 2.99 2uvlA1 ASN 272 HB3 -0.14 -0.18 0.14 -0.04 2.79 2.57 2uvlA1 ASN 272 HD21 -0.02 0.04 0.01 -0.04 7.03 7.03 2uvlA1 ASN 272 HD22 -0.02 0.05 0.00 -0.04 7.74 7.73 2uvlA1 PRO 273 HA -1.37 0.07 0.39 -0.51 4.44 3.02 2uvlA1 PRO 273 HB2 -0.54 0.07 0.02 -0.04 2.28 1.78 2uvlA1 PRO 273 HB3 -1.41 0.09 0.11 -0.04 2.02 0.78 2uvlA1 PRO 273 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2uvlA1 PRO 273 HG3 -0.18 0.17 0.09 -0.04 2.03 2.06 2uvlA1 PRO 273 HD2 -0.11 0.04 0.23 -0.04 3.68 3.79 2uvlA1 PRO 273 HD3 -0.17 0.30 0.25 -0.04 3.65 3.98 2uvlA1 GLU 274 H -0.27 0.14 -0.18 -0.55 8.60 7.73 2uvlA1 GLU 274 HA -0.77 0.12 0.53 -0.75 4.29 3.41 2uvlA1 GLU 274 HB2 -0.54 0.07 0.07 -0.04 2.09 1.64 2uvlA1 GLU 274 HB3 -0.23 -0.04 0.07 -0.04 1.99 1.74 2uvlA1 GLU 274 HG2 -0.17 0.04 -0.05 -0.04 2.34 2.12 2uvlA1 GLU 274 HG3 -0.16 -0.00 -0.31 -0.04 2.34 1.83 2uvlA1 GLN 275 H -0.25 0.12 -0.19 -0.55 8.47 7.61 2uvlA1 GLN 275 HA -0.13 0.08 0.48 -0.75 4.36 4.03 2uvlA1 GLN 275 HB2 -0.17 0.12 0.12 -0.04 2.15 2.18 2uvlA1 GLN 275 HB3 -0.11 -0.03 0.01 -0.04 2.02 1.86 2uvlA1 GLN 275 HG2 -0.02 0.04 0.03 -0.04 2.40 2.40 2uvlA1 GLN 275 HG3 -0.09 -0.07 0.03 -0.04 2.39 2.22 2uvlA1 GLN 275 HE21 0.01 0.04 0.03 -0.04 6.97 7.02 2uvlA1 GLN 275 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 2uvlA1 LEU 276 H -0.46 0.47 -0.15 -0.55 8.37 7.68 2uvlA1 LEU 276 HA -0.18 -0.00 0.40 -0.75 4.35 3.81 2uvlA1 LEU 276 HB2 -1.01 0.04 0.04 -0.04 1.64 0.67 2uvlA1 LEU 276 HB3 -0.37 0.02 -0.17 -0.04 1.64 1.07 2uvlA1 LEU 276 HG -0.68 -0.01 -0.16 -0.04 1.64 0.76 2uvlA1 LEU 276 HD13 -1.13 0.00 -0.23 -0.04 0.93 -0.46 2uvlA1 LEU 276 HD23 -1.24 -0.01 -0.12 -0.04 0.89 -0.52 2uvlA1 ALA 277 H -0.46 0.63 -0.17 -0.55 8.40 7.86 2uvlA1 ALA 277 HA 0.03 0.33 0.43 -0.75 4.34 4.38 2uvlA1 ALA 277 HB3 -0.30 0.00 0.08 -0.04 1.41 1.15 2uvlA1 SER 278 H -0.11 0.52 -0.15 -0.55 8.46 8.16 2uvlA1 SER 278 HA 0.25 -0.01 0.41 -0.75 4.49 4.39 2uvlA1 SER 278 HB2 -0.02 0.03 0.13 -0.04 3.95 4.05 2uvlA1 SER 278 HB3 0.19 -0.04 0.06 -0.04 3.93 4.10 2uvlA1 ALA 279 H -0.34 0.48 -0.35 -0.55 8.40 7.64 2uvlA1 ALA 279 HA -2.16 0.05 0.43 -0.75 4.34 1.91 2uvlA1 ALA 279 HB3 -0.67 -0.01 -0.02 -0.04 1.41 0.67 2uvlA1 GLY 280 H -0.08 0.50 -0.60 -0.55 8.43 7.71 2uvlA1 GLY 280 HA2 -0.04 0.05 0.25 -0.51 4.01 3.77 2uvlA1 GLY 280 HA3 -0.04 -0.03 0.68 -0.51 4.01 4.11 2uvlA1 PHE 281 H -0.02 0.47 -0.07 -0.55 8.34 8.17 2uvlA1 PHE 281 HA 0.12 0.25 0.45 -0.75 4.62 4.68 2uvlA1 PHE 281 HB2 -0.02 0.01 -0.17 -0.04 3.15 2.93 2uvlA1 PHE 281 HB3 0.08 -0.02 -0.20 -0.04 3.06 2.88 2uvlA1 PHE 281 HD2 -0.06 0.01 -0.41 -0.04 7.28 6.77 2uvlA1 PHE 281 HE2 0.03 0.04 -0.12 -0.04 7.38 7.29 2uvlA1 PHE 281 HZ -0.03 -0.03 -0.11 -0.04 7.32 7.11 2uvlA1 TYR 282 H 0.10 0.59 0.34 -0.55 8.29 8.76 2uvlA1 TYR 282 HA -0.06 0.16 0.60 -0.75 4.56 4.51 2uvlA1 TYR 282 HB2 -0.08 0.04 0.12 -0.04 3.06 3.10 2uvlA1 TYR 282 HB3 0.03 0.02 0.01 -0.04 2.98 2.99 2uvlA1 TYR 282 HD2 0.04 0.10 -0.12 -0.04 7.15 7.13 2uvlA1 TYR 282 HE2 0.05 -0.03 -0.31 -0.04 6.85 6.52 2uvlA1 TYR 283 H -0.57 0.16 0.05 -0.55 8.29 7.38 2uvlA1 TYR 283 HA -0.17 0.19 0.55 -0.75 4.56 4.37 2uvlA1 TYR 283 HB2 -1.03 -0.06 -0.06 -0.04 3.06 1.87 2uvlA1 TYR 283 HB3 -0.48 0.10 -0.05 -0.04 2.98 2.51 2uvlA1 TYR 283 HD2 0.09 0.25 -0.02 -0.04 7.15 7.43 2uvlA1 TYR 283 HE2 -0.02 -0.01 -0.26 -0.04 6.85 6.52 2uvlA1 VAL 284 H -0.09 0.59 0.30 -0.55 8.24 8.50 2uvlA1 VAL 284 HA -0.19 0.24 0.98 -0.75 4.13 4.40 2uvlA1 VAL 284 HB -0.10 -0.03 0.03 -0.04 2.12 1.99 2uvlA1 VAL 284 HG13 -0.28 0.02 -0.24 -0.04 0.97 0.43 2uvlA1 VAL 284 HG23 -0.10 0.01 -0.30 -0.04 0.95 0.52 2uvlA1 GLY 285 H -0.55 0.20 0.13 -0.55 8.43 7.66 2uvlA1 GLY 285 HA2 -0.32 0.08 0.29 -0.51 4.01 3.55 2uvlA1 GLY 285 HA3 -0.15 0.14 0.68 -0.51 4.01 4.17 2uvlA1 ASN 286 H -0.05 0.14 0.14 -0.55 8.53 8.21 2uvlA1 ASN 286 HA -0.01 0.08 0.33 -0.75 4.76 4.41 2uvlA1 ASN 286 HB2 0.02 0.06 0.02 -0.04 2.88 2.93 2uvlA1 ASN 286 HB3 -0.00 -0.14 0.26 -0.04 2.79 2.87 2uvlA1 ASN 286 HD21 -0.02 0.06 -0.06 -0.04 7.03 6.97 2uvlA1 ASN 286 HD22 -0.01 -0.00 -0.15 -0.04 7.74 7.53 2uvlA1 SER 287 H -0.01 0.07 0.21 -0.55 8.46 8.19 2uvlA1 SER 287 HA -0.09 0.14 0.52 -0.75 4.49 4.31 2uvlA1 SER 287 HB2 -0.07 -0.09 0.16 -0.04 3.95 3.91 2uvlA1 SER 287 HB3 -0.16 0.04 0.03 -0.04 3.93 3.81 2uvlA1 ASP 288 H 0.04 -0.06 0.07 -0.55 8.40 7.90 2uvlA1 ASP 288 HA -0.23 0.23 0.60 -0.75 4.63 4.47 2uvlA1 ASP 288 HB2 -0.02 0.03 0.13 -0.04 2.71 2.80 2uvlA1 ASP 288 HB3 -0.47 0.13 -0.28 -0.04 2.70 2.04 2uvlA1 ASP 289 H 0.23 0.38 0.16 -0.55 8.40 8.62 2uvlA1 ASP 289 HA 0.18 0.15 0.59 -0.75 4.63 4.80 2uvlA1 ASP 289 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 2uvlA1 ASP 289 HB3 0.03 0.05 -0.11 -0.04 2.70 2.62 2uvlA1 VAL 290 H 0.24 0.66 0.42 -0.55 8.24 9.02 2uvlA1 VAL 290 HA 0.02 0.24 0.90 -0.75 4.13 4.55 2uvlA1 VAL 290 HB 0.10 -0.01 -0.09 -0.04 2.12 2.08 2uvlA1 VAL 290 HG13 0.20 0.00 -0.38 -0.04 0.97 0.75 2uvlA1 VAL 290 HG23 0.03 0.02 -0.08 -0.04 0.95 0.87 2uvlA1 LYS 291 H -0.39 0.55 0.27 -0.55 8.42 8.29 2uvlA1 LYS 291 HA -0.02 0.36 0.93 -0.75 4.32 4.83 2uvlA1 LYS 291 HB2 -0.67 -0.02 -0.03 -0.04 1.87 1.11 2uvlA1 LYS 291 HB3 -0.15 0.05 -0.18 -0.04 1.79 1.46 2uvlA1 LYS 291 HG2 -0.09 0.07 -0.22 -0.04 1.46 1.18 2uvlA1 LYS 291 HG3 -0.14 -0.08 -0.27 -0.04 1.46 0.93 2uvlA1 LYS 291 HD2 -0.06 -0.04 -0.12 -0.04 1.69 1.44 2uvlA1 LYS 291 HD3 -0.02 0.01 -0.12 -0.04 1.68 1.51 2uvlA1 LYS 291 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 2uvlA1 LYS 291 HE3 -0.04 0.11 -0.07 -0.04 2.99 2.95 2uvlA1 CYS 292 H 0.03 0.52 0.11 -0.55 8.50 8.61 2uvlA1 CYS 292 HA 0.05 0.34 0.65 -0.75 4.58 4.87 2uvlA1 CYS 292 HB2 -0.31 0.16 0.07 -0.04 2.97 2.85 2uvlA1 CYS 292 HB3 -0.12 -0.23 0.17 -0.04 2.97 2.75 2uvlA1 PHE 293 H 0.36 0.69 0.27 -0.55 8.34 9.10 2uvlA1 PHE 293 HA 0.24 0.06 0.34 -0.75 4.62 4.51 2uvlA1 PHE 293 HB2 -0.09 -0.00 -0.00 -0.04 3.15 3.02 2uvlA1 PHE 293 HB3 -0.01 0.18 0.13 -0.04 3.06 3.32 2uvlA1 PHE 293 HD2 -0.15 0.11 -0.09 -0.04 7.28 7.11 2uvlA1 PHE 293 HE2 -0.82 -0.01 -0.04 -0.04 7.38 6.47 2uvlA1 PHE 293 HZ -0.21 -0.01 -0.00 -0.04 7.32 7.05 2uvlA1 CYS 294 H -0.67 0.03 -0.26 -0.55 8.50 7.05 2uvlA1 CYS 294 HA -0.38 0.08 0.81 -0.75 4.58 4.33 2uvlA1 CYS 294 HB2 -1.29 0.08 0.09 -0.04 2.97 1.81 2uvlA1 CYS 294 HB3 -0.31 -0.16 0.22 -0.04 2.97 2.68 2uvlA1 CYS 295 H -0.09 0.02 0.11 -0.55 8.50 7.99 2uvlA1 CYS 295 HA -0.01 0.24 0.45 -0.75 4.58 4.50 2uvlA1 CYS 295 HB2 0.01 0.11 0.14 -0.04 2.97 3.19 2uvlA1 CYS 295 HB3 0.07 -0.13 0.17 -0.04 2.97 3.04 2uvlA1 ASP 296 H -0.06 0.16 -0.32 -0.55 8.40 7.63 2uvlA1 ASP 296 HA -0.01 0.19 0.24 -0.75 4.63 4.29 2uvlA1 ASP 296 HB2 0.04 -0.02 -0.32 -0.04 2.71 2.37 2uvlA1 ASP 296 HB3 0.00 0.15 0.11 -0.04 2.70 2.93 2uvlA1 GLY 297 H -0.37 -0.12 -0.38 -0.55 8.43 7.00 2uvlA1 GLY 297 HA2 -0.46 0.13 0.50 -0.51 4.01 3.67 2uvlA1 GLY 297 HA3 -1.86 0.02 0.23 -0.51 4.01 1.89 2uvlA1 GLY 298 H -0.02 0.19 0.20 -0.55 8.43 8.26 2uvlA1 GLY 298 HA2 -0.02 0.34 1.13 -0.51 4.01 4.95 2uvlA1 GLY 298 HA3 -0.03 -0.02 0.31 -0.51 4.01 3.76 2uvlA1 LEU 299 H 0.01 0.62 0.31 -0.55 8.37 8.77 2uvlA1 LEU 299 HA -0.31 0.16 0.91 -0.75 4.35 4.35 2uvlA1 LEU 299 HB2 -0.08 -0.03 -0.01 -0.04 1.64 1.48 2uvlA1 LEU 299 HB3 -0.77 0.05 -0.07 -0.04 1.64 0.81 2uvlA1 LEU 299 HG 0.22 -0.07 -0.47 -0.04 1.64 1.28 2uvlA1 LEU 299 HD13 -0.07 0.00 -0.22 -0.04 0.93 0.61 2uvlA1 LEU 299 HD23 -0.84 0.05 -0.05 -0.04 0.89 0.00 2uvlA1 ARG 300 H -0.36 0.26 0.11 -0.55 8.46 7.92 2uvlA1 ARG 300 HA 0.11 0.29 0.53 -0.75 4.34 4.52 2uvlA1 ARG 300 HB2 0.03 -0.16 0.03 -0.04 1.90 1.74 2uvlA1 ARG 300 HB3 -0.00 0.04 -0.22 -0.04 1.80 1.57 2uvlA1 ARG 300 HG2 -0.12 0.04 -0.12 -0.04 1.67 1.43 2uvlA1 ARG 300 HG3 -0.12 0.08 -0.29 -0.04 1.67 1.29 2uvlA1 ARG 300 HD2 -0.06 0.05 -0.06 -0.04 3.22 3.11 2uvlA1 ARG 300 HD3 -0.03 -0.08 -0.03 -0.04 3.22 3.04 2uvlA1 CYS 301 H 0.00 0.07 0.06 -0.55 8.50 8.08 2uvlA1 CYS 301 HA -0.00 0.03 0.28 -0.75 4.58 4.13 2uvlA1 CYS 301 HB2 -0.14 0.14 0.09 -0.04 2.97 3.02 2uvlA1 CYS 301 HB3 -0.05 0.03 0.13 -0.04 2.97 3.03 2uvlA1 TRP 302 H 0.30 0.01 -0.20 -0.55 7.97 7.54 2uvlA1 TRP 302 HA 0.04 0.06 0.41 -0.75 4.62 4.37 2uvlA1 TRP 302 HB2 0.10 -0.04 0.01 -0.04 3.23 3.26 2uvlA1 TRP 302 HB3 0.11 0.04 -0.16 -0.04 3.23 3.19 2uvlA1 TRP 302 HD1 0.13 -0.02 -0.04 -0.04 7.22 7.25 2uvlA1 TRP 302 HE1 -0.02 0.18 -0.13 -0.04 10.20 10.20 2uvlA1 TRP 302 HE3 0.06 0.05 -0.13 -0.04 7.59 7.52 2uvlA1 TRP 302 HZ2 -0.73 0.00 -0.14 -0.04 7.44 6.53 2uvlA1 TRP 302 HZ3 0.05 -0.08 -0.31 -0.04 7.13 6.76 2uvlA1 TRP 302 HH2 -0.23 0.02 -0.11 -0.04 7.19 6.83 2uvlA1 GLU 303 H 0.16 0.11 0.16 -0.55 8.60 8.48 2uvlA1 GLU 303 HA 0.11 0.16 0.78 -0.75 4.29 4.58 2uvlA1 GLU 303 HB2 0.09 -0.04 0.03 -0.04 2.09 2.13 2uvlA1 GLU 303 HB3 0.07 0.04 0.07 -0.04 1.99 2.13 2uvlA1 GLU 303 HG2 0.04 0.03 -0.13 -0.04 2.34 2.24 2uvlA1 GLU 303 HG3 0.02 0.05 0.06 -0.04 2.34 2.42 2uvlA1 SER 304 H 0.09 0.15 0.14 -0.55 8.46 8.29 2uvlA1 SER 304 HA 0.11 0.10 0.41 -0.75 4.49 4.35 2uvlA1 SER 304 HB2 0.06 -0.03 0.06 -0.04 3.95 3.99 2uvlA1 SER 304 HB3 0.06 0.01 0.10 -0.04 3.93 4.06 2uvlA1 GLY 305 H 0.10 0.20 0.16 -0.55 8.43 8.34 2uvlA1 GLY 305 HA2 0.09 -0.02 0.33 -0.51 4.01 3.89 2uvlA1 GLY 305 HA3 0.08 0.11 0.54 -0.51 4.01 4.23 2uvlA1 ASP 306 H 0.18 0.54 -0.49 -0.55 8.40 8.08 2uvlA1 ASP 306 HA 0.19 0.01 0.50 -0.75 4.63 4.58 2uvlA1 ASP 306 HB2 0.43 0.23 0.10 -0.04 2.71 3.43 2uvlA1 ASP 306 HB3 0.57 -0.08 -0.16 -0.04 2.70 2.98 2uvlA1 ASP 307 H 0.22 0.17 0.15 -0.55 8.40 8.40 2uvlA1 ASP 307 HA 0.19 0.20 0.78 -0.75 4.63 5.05 2uvlA1 ASP 307 HB2 0.18 0.17 0.08 -0.04 2.71 3.10 2uvlA1 ASP 307 HB3 0.23 -0.04 0.22 -0.04 2.70 3.06 2uvlA1 PRO 308 HA 0.54 0.07 0.27 -0.51 4.44 4.81 2uvlA1 PRO 308 HB2 -0.14 0.05 -0.06 -0.04 2.28 2.08 2uvlA1 PRO 308 HB3 0.03 0.07 -0.07 -0.04 2.02 2.01 2uvlA1 PRO 308 HG2 -0.14 -0.05 -0.21 -0.04 2.03 1.59 2uvlA1 PRO 308 HG3 -0.20 0.06 -0.10 -0.04 2.03 1.75 2uvlA1 PRO 308 HD2 0.09 0.07 0.16 -0.04 3.68 3.96 2uvlA1 PRO 308 HD3 0.11 0.43 0.17 -0.04 3.65 4.32 2uvlA1 TRP 309 H 0.31 0.13 -0.18 -0.55 7.97 7.68 2uvlA1 TRP 309 HA 0.35 0.13 0.53 -0.75 4.62 4.87 2uvlA1 TRP 309 HB2 0.16 -0.04 0.04 -0.04 3.23 3.35 2uvlA1 TRP 309 HB3 0.13 0.07 -0.07 -0.04 3.23 3.31 2uvlA1 TRP 309 HD1 0.01 -0.02 -0.02 -0.04 7.22 7.15 2uvlA1 TRP 309 HE1 -0.02 0.01 -0.09 -0.04 10.20 10.05 2uvlA1 TRP 309 HE3 0.09 -0.05 0.07 -0.04 7.59 7.65 2uvlA1 TRP 309 HZ2 -0.00 0.07 -0.12 -0.04 7.44 7.35 2uvlA1 TRP 309 HZ3 -0.19 -0.10 -0.02 -0.04 7.13 6.78 2uvlA1 TRP 309 HH2 -0.39 0.02 -0.07 -0.04 7.19 6.70 2uvlA1 VAL 310 H 0.48 0.10 -0.20 -0.55 8.24 8.06 2uvlA1 VAL 310 HA 0.33 0.11 0.43 -0.75 4.13 4.26 2uvlA1 VAL 310 HB 0.25 0.01 0.17 -0.04 2.12 2.51 2uvlA1 VAL 310 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 2uvlA1 VAL 310 HG23 0.27 0.00 0.02 -0.04 0.95 1.20 2uvlA1 GLN 311 H 0.38 0.54 -0.08 -0.55 8.47 8.76 2uvlA1 GLN 311 HA 0.24 0.06 0.43 -0.75 4.36 4.34 2uvlA1 GLN 311 HB2 0.47 0.08 -0.00 -0.04 2.15 2.66 2uvlA1 GLN 311 HB3 0.17 -0.01 -0.07 -0.04 2.02 2.08 2uvlA1 GLN 311 HG2 0.29 0.04 -0.05 -0.04 2.40 2.64 2uvlA1 GLN 311 HG3 0.07 -0.02 -0.13 -0.04 2.39 2.27 2uvlA1 GLN 311 HE21 0.09 0.06 -0.03 -0.04 6.97 7.04 2uvlA1 GLN 311 HE22 0.15 -0.07 -0.02 -0.04 7.69 7.70 2uvlA1 HIS 312 H 0.65 0.44 -0.27 -0.55 8.41 8.68 2uvlA1 HIS 312 HA 0.72 -0.02 0.37 -0.75 4.63 4.94 2uvlA1 HIS 312 HB2 0.52 0.18 0.19 -0.04 3.26 4.11 2uvlA1 HIS 312 HB3 0.55 0.07 0.09 -0.04 3.20 3.86 2uvlA1 HIS 312 HD2 0.54 0.01 0.09 -0.04 6.97 7.57 2uvlA1 HIS 312 HE1 -0.15 -0.06 0.12 -0.04 7.75 7.61 2uvlA1 ALA 313 H 0.46 0.46 -0.27 -0.55 8.40 8.50 2uvlA1 ALA 313 HA 0.23 0.01 0.25 -0.75 4.34 4.08 2uvlA1 ALA 313 HB3 0.16 0.01 0.04 -0.04 1.41 1.58 2uvlA1 LYS 314 H 0.12 0.43 -0.22 -0.55 8.42 8.20 2uvlA1 LYS 314 HA -0.20 0.06 0.40 -0.75 4.32 3.83 2uvlA1 LYS 314 HB2 -0.11 0.06 0.07 -0.04 1.87 1.85 2uvlA1 LYS 314 HB3 -0.22 0.03 0.18 -0.04 1.79 1.74 2uvlA1 LYS 314 HG2 -1.17 -0.03 -0.10 -0.04 1.46 0.12 2uvlA1 LYS 314 HG3 -0.49 0.02 0.02 -0.04 1.46 0.97 2uvlA1 LYS 314 HD2 -0.14 -0.07 -0.04 -0.04 1.69 1.40 2uvlA1 LYS 314 HD3 -0.31 -0.04 -0.02 -0.04 1.68 1.28 2uvlA1 LYS 314 HE2 -0.16 0.10 -0.01 -0.04 2.99 2.88 2uvlA1 LYS 314 HE3 -0.08 -0.07 -0.03 -0.04 2.99 2.77 2uvlA1 TRP 315 H 0.07 0.42 -0.18 -0.55 7.97 7.74 2uvlA1 TRP 315 HA -0.31 0.13 0.49 -0.75 4.62 4.17 2uvlA1 TRP 315 HB2 -0.89 0.05 0.05 -0.04 3.23 2.40 2uvlA1 TRP 315 HB3 -1.41 -0.06 -0.02 -0.04 3.23 1.70 2uvlA1 TRP 315 HD1 -0.16 0.16 0.04 -0.04 7.22 7.21 2uvlA1 TRP 315 HE1 -0.19 -0.04 -0.02 -0.04 10.20 9.91 2uvlA1 TRP 315 HE3 -0.24 0.01 0.04 -0.04 7.59 7.35 2uvlA1 TRP 315 HZ2 -0.13 -0.01 -0.01 -0.04 7.44 7.25 2uvlA1 TRP 315 HZ3 -0.08 -0.02 0.01 -0.04 7.13 6.99 2uvlA1 TRP 315 HH2 -0.08 -0.02 -0.00 -0.04 7.19 7.04 2uvlA1 PHE 316 H 0.20 0.53 -0.12 -0.55 8.34 8.41 2uvlA1 PHE 316 HA 0.20 0.16 0.89 -0.75 4.62 5.12 2uvlA1 PHE 316 HB2 0.48 0.04 0.23 -0.04 3.15 3.86 2uvlA1 PHE 316 HB3 0.25 -0.13 0.15 -0.04 3.06 3.28 2uvlA1 PHE 316 HD2 0.25 0.05 -0.03 -0.04 7.28 7.51 2uvlA1 PHE 316 HE2 0.09 0.03 -0.16 -0.04 7.38 7.30 2uvlA1 PHE 316 HZ -0.07 0.16 -0.13 -0.04 7.32 7.23 2uvlA1 PRO 317 HA 0.14 0.05 0.38 -0.51 4.44 4.49 2uvlA1 PRO 317 HB2 0.04 -0.05 -0.05 -0.04 2.28 2.18 2uvlA1 PRO 317 HB3 0.03 0.19 0.08 -0.04 2.02 2.28 2uvlA1 PRO 317 HG2 0.06 -0.07 -0.00 -0.04 2.03 1.98 2uvlA1 PRO 317 HG3 0.01 0.10 -0.01 -0.04 2.03 2.08 2uvlA1 PRO 317 HD2 0.12 0.16 -0.13 -0.04 3.68 3.79 2uvlA1 PRO 317 HD3 0.04 0.32 -0.46 -0.04 3.65 3.50 2uvlA1 ARG 318 H 0.16 0.11 -0.35 -0.55 8.46 7.82 2uvlA1 ARG 318 HA 0.06 0.16 0.58 -0.75 4.34 4.39 2uvlA1 ARG 318 HB2 0.09 0.00 -0.02 -0.04 1.90 1.94 2uvlA1 ARG 318 HB3 0.05 -0.01 0.09 -0.04 1.80 1.89 2uvlA1 ARG 318 HG2 0.05 0.03 -0.08 -0.04 1.67 1.62 2uvlA1 ARG 318 HG3 0.08 -0.00 -0.05 -0.04 1.67 1.66 2uvlA1 ARG 318 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.20 2uvlA1 ARG 318 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 2uvlA1 CYS 319 H 0.18 0.46 -0.27 -0.55 8.50 8.32 2uvlA1 CYS 319 HA 0.09 0.02 0.41 -0.75 4.58 4.34 2uvlA1 CYS 319 HB2 0.28 0.11 0.19 -0.04 2.97 3.51 2uvlA1 CYS 319 HB3 0.08 0.12 0.17 -0.04 2.97 3.30 2uvlA1 GLU 320 H 0.03 0.20 0.23 -0.55 8.60 8.52 2uvlA1 GLU 320 HA 0.03 0.13 0.39 -0.75 4.29 4.09 2uvlA1 GLU 320 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 2uvlA1 GLU 320 HB3 0.04 0.00 0.07 -0.04 1.99 2.06 2uvlA1 GLU 320 HG2 0.02 0.12 0.13 -0.04 2.34 2.57 2uvlA1 GLU 320 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 2uvlA1 TYR 321 H 0.10 0.02 -0.17 -0.55 8.29 7.69 2uvlA1 TYR 321 HA 0.07 0.15 0.60 -0.75 4.56 4.63 2uvlA1 TYR 321 HB2 -0.15 -0.00 0.08 -0.04 3.06 2.95 2uvlA1 TYR 321 HB3 -0.08 -0.09 0.09 -0.04 2.98 2.86 2uvlA1 TYR 321 HD2 0.23 -0.01 -0.06 -0.04 7.15 7.27 2uvlA1 TYR 321 HE2 0.21 0.03 -0.22 -0.04 6.85 6.83 2uvlA1 LEU 322 H 0.02 0.03 -0.13 -0.55 8.37 7.75 2uvlA1 LEU 322 HA -0.00 0.07 0.43 -0.75 4.35 4.09 2uvlA1 LEU 322 HB2 -0.39 -0.03 0.07 -0.04 1.64 1.24 2uvlA1 LEU 322 HB3 -0.03 0.19 0.05 -0.04 1.64 1.82 2uvlA1 LEU 322 HG 0.07 0.00 -0.30 -0.04 1.64 1.38 2uvlA1 LEU 322 HD13 0.30 -0.01 -0.01 -0.04 0.93 1.17 2uvlA1 LEU 322 HD23 0.18 0.02 -0.23 -0.04 0.89 0.81 2uvlA1 ILE 323 H -0.02 0.45 -0.32 -0.55 8.25 7.80 2uvlA1 ILE 323 HA -0.04 -0.01 0.31 -0.75 4.18 3.68 2uvlA1 ILE 323 HB -0.01 0.05 0.08 -0.04 1.89 1.98 2uvlA1 ILE 323 HG12 0.01 -0.08 -0.07 -0.04 1.49 1.31 2uvlA1 ILE 323 HG13 0.02 0.12 -0.11 -0.04 1.21 1.19 2uvlA1 ILE 323 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.72 2uvlA1 ILE 323 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 2uvlA1 ARG 324 H -0.06 0.45 -0.16 -0.55 8.46 8.14 2uvlA1 ARG 324 HA -0.06 -0.01 0.32 -0.75 4.34 3.83 2uvlA1 ARG 324 HB2 0.01 -0.00 0.17 -0.04 1.90 2.04 2uvlA1 ARG 324 HB3 -0.04 0.05 0.23 -0.04 1.80 2.00 2uvlA1 ARG 324 HG2 -0.02 0.02 -0.16 -0.04 1.67 1.46 2uvlA1 ARG 324 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 2uvlA1 ARG 324 HD2 0.05 -0.02 0.00 -0.04 3.22 3.22 2uvlA1 ARG 324 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 2uvlA1 ILE 325 H -0.33 0.40 -0.26 -0.55 8.25 7.50 2uvlA1 ILE 325 HA -0.24 0.12 0.64 -0.75 4.18 3.95 2uvlA1 ILE 325 HB -0.75 0.01 0.06 -0.04 1.89 1.16 2uvlA1 ILE 325 HG12 -0.69 0.13 0.03 -0.04 1.49 0.92 2uvlA1 ILE 325 HG13 -0.42 0.02 -0.01 -0.04 1.21 0.76 2uvlA1 ILE 325 HG23 -0.32 -0.01 -0.06 -0.04 0.93 0.50 2uvlA1 ILE 325 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.72 2uvlA1 LYS 326 H -0.43 0.50 0.06 -0.55 8.42 8.00 2uvlA1 LYS 326 HA -0.57 0.14 0.77 -0.75 4.32 3.91 2uvlA1 LYS 326 HB2 -0.36 0.16 0.07 -0.04 1.87 1.70 2uvlA1 LYS 326 HB3 -0.84 -0.09 0.06 -0.04 1.79 0.88 2uvlA1 LYS 326 HG2 -1.76 -0.02 -0.03 -0.04 1.46 -0.39 2uvlA1 LYS 326 HG3 -1.22 -0.05 -0.02 -0.04 1.46 0.13 2uvlA1 LYS 326 HD2 -1.08 0.12 -0.13 -0.04 1.69 0.55 2uvlA1 LYS 326 HD3 -2.35 -0.05 -0.08 -0.04 1.68 -0.84 2uvlA1 LYS 326 HE2 -1.83 -0.06 -0.04 -0.04 2.99 1.02 2uvlA1 LYS 326 HE3 -1.65 0.02 0.03 -0.04 2.99 1.35 2uvlA1 GLY 327 H -0.17 0.37 0.07 -0.55 8.43 8.15 2uvlA1 GLY 327 HA2 -0.06 0.14 0.42 -0.51 4.01 4.00 2uvlA1 GLY 327 HA3 -0.06 0.05 0.46 -0.51 4.01 3.95 2uvlA1 GLN 328 H -0.01 0.18 0.16 -0.55 8.47 8.25 2uvlA1 GLN 328 HA 0.02 0.12 0.42 -0.75 4.36 4.16 2uvlA1 GLN 328 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 2uvlA1 GLN 328 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2uvlA1 GLN 328 HG2 0.01 0.08 0.03 -0.04 2.40 2.47 2uvlA1 GLN 328 HG3 -0.00 -0.04 0.06 -0.04 2.39 2.36 2uvlA1 GLN 328 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2uvlA1 GLN 328 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2uvlA1 GLU 329 H 0.01 0.09 -0.10 -0.55 8.60 8.05 2uvlA1 GLU 329 HA -0.00 0.08 0.48 -0.75 4.29 4.10 2uvlA1 GLU 329 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 2uvlA1 GLU 329 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 2uvlA1 GLU 329 HG2 -0.00 0.03 0.04 -0.04 2.34 2.36 2uvlA1 GLU 329 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 2uvlA1 PHE 330 H 0.13 0.25 -0.23 -0.55 8.34 7.93 2uvlA1 PHE 330 HA -0.04 0.02 0.38 -0.75 4.62 4.22 2uvlA1 PHE 330 HB2 -0.10 0.05 0.12 -0.04 3.15 3.17 2uvlA1 PHE 330 HB3 -0.11 0.22 -0.03 -0.04 3.06 3.11 2uvlA1 PHE 330 HD2 -0.06 0.02 -0.11 -0.04 7.28 7.09 2uvlA1 PHE 330 HE2 0.08 0.03 -0.12 -0.04 7.38 7.32 2uvlA1 PHE 330 HZ 0.15 -0.13 -0.21 -0.04 7.32 7.09 2uvlA1 ILE 331 H 0.09 0.29 -0.25 -0.55 8.25 7.83 2uvlA1 ILE 331 HA -0.11 0.01 0.34 -0.75 4.18 3.66 2uvlA1 ILE 331 HB 0.02 0.02 0.13 -0.04 1.89 2.02 2uvlA1 ILE 331 HG12 0.16 -0.05 -0.07 -0.04 1.49 1.48 2uvlA1 ILE 331 HG13 0.16 0.12 -0.07 -0.04 1.21 1.38 2uvlA1 ILE 331 HG23 0.03 0.05 -0.03 -0.04 0.93 0.93 2uvlA1 ILE 331 HD13 0.05 0.02 -0.18 -0.04 0.88 0.73 2uvlA1 ARG 332 H -0.03 0.64 -0.04 -0.55 8.46 8.47 2uvlA1 ARG 332 HA -0.05 -0.02 0.39 -0.75 4.34 3.90 2uvlA1 ARG 332 HB2 -0.03 0.08 0.19 -0.04 1.90 2.10 2uvlA1 ARG 332 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.69 2uvlA1 ARG 332 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.61 2uvlA1 ARG 332 HG3 -0.01 0.10 0.05 -0.04 1.67 1.76 2uvlA1 ARG 332 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 2uvlA1 ARG 332 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 2uvlA1 GLN 333 H -0.10 0.45 -0.26 -0.55 8.47 8.01 2uvlA1 GLN 333 HA -0.08 -0.02 0.38 -0.75 4.36 3.89 2uvlA1 GLN 333 HB2 -0.08 -0.04 0.10 -0.04 2.15 2.09 2uvlA1 GLN 333 HB3 -0.23 0.17 0.17 -0.04 2.02 2.08 2uvlA1 GLN 333 HG2 -0.10 0.04 -0.12 -0.04 2.40 2.18 2uvlA1 GLN 333 HG3 -0.05 -0.08 -0.00 -0.04 2.39 2.22 2uvlA1 GLN 333 HE21 -0.14 -0.10 -0.04 -0.04 6.97 6.65 2uvlA1 GLN 333 HE22 -0.31 0.12 -0.15 -0.04 7.69 7.31 2uvlA1 VAL 334 H -0.32 0.39 -0.11 -0.55 8.24 7.66 2uvlA1 VAL 334 HA -0.17 -0.05 0.40 -0.75 4.13 3.55 2uvlA1 VAL 334 HB -0.27 0.08 0.09 -0.04 2.12 1.98 2uvlA1 VAL 334 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.62 2uvlA1 VAL 334 HG23 -0.53 -0.02 0.02 -0.04 0.95 0.38 2uvlA1 GLN 335 H -0.12 0.56 -0.19 -0.55 8.47 8.18 2uvlA1 GLN 335 HA -0.11 0.06 0.29 -0.75 4.36 3.84 2uvlA1 GLN 335 HB2 -0.07 0.07 0.08 -0.04 2.15 2.19 2uvlA1 GLN 335 HB3 -0.06 -0.09 0.06 -0.04 2.02 1.88 2uvlA1 GLN 335 HG2 -0.06 0.08 -0.03 -0.04 2.40 2.35 2uvlA1 GLN 335 HG3 -0.04 -0.13 -0.04 -0.04 2.39 2.14 2uvlA1 GLN 335 HE21 -0.13 0.14 0.09 -0.04 6.97 7.03 2uvlA1 GLN 335 HE22 -0.07 0.47 0.13 -0.04 7.69 8.18