============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 9 0.900 32.160 -29.517 -32.506 -99.200 -91.000 PHE 12 1.000 31.729 -24.452 -34.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gxeE1 GLY 254 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 3gxeE1 GLY 254 HA3 0.00 -0.09 0.18 -0.51 4.01 3.59 3gxeE1 LEU 255 H 0.00 0.05 0.01 -0.55 8.37 7.88 3gxeE1 LEU 255 HA 0.00 0.13 0.27 -0.75 4.35 4.00 3gxeE1 LEU 255 HB2 0.00 0.00 0.10 -0.04 1.64 1.70 3gxeE1 LEU 255 HB3 0.00 0.13 -0.35 -0.04 1.64 1.38 3gxeE1 LEU 255 HG 0.00 0.01 0.03 -0.04 1.64 1.64 3gxeE1 LEU 255 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 3gxeE1 LEU 255 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 3gxeE1 GLY 260 HA2 0.00 -0.10 0.30 -0.51 4.01 3.70 3gxeE1 GLY 260 HA3 0.00 -0.00 0.17 -0.51 4.01 3.67 3gxeE1 LEU 261 H 0.00 0.03 0.07 -0.55 8.37 7.93 3gxeE1 LEU 261 HA 0.00 0.14 0.44 -0.75 4.35 4.17 3gxeE1 LEU 261 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.69 3gxeE1 LEU 261 HB3 -0.00 0.03 0.10 -0.04 1.64 1.72 3gxeE1 LEU 261 HG -0.00 -0.03 0.09 -0.04 1.64 1.66 3gxeE1 LEU 261 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 3gxeE1 LEU 261 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.85 3gxeE1 GLY 263 HA2 -0.01 -0.07 0.14 -0.51 4.01 3.56 3gxeE1 GLY 263 HA3 -0.00 -0.04 0.26 -0.51 4.01 3.72 3gxeE1 MET 264 H -0.01 0.21 0.17 -0.55 8.47 8.29 3gxeE1 MET 264 HA -0.04 0.17 0.73 -0.75 4.52 4.63 3gxeE1 MET 264 HB2 -0.04 -0.06 -0.00 -0.04 2.15 2.00 3gxeE1 MET 264 HB3 -0.08 -0.00 -0.03 -0.04 2.03 1.87 3gxeE1 MET 264 HG2 -0.07 0.03 0.10 -0.04 2.63 2.65 3gxeE1 MET 264 HG3 -0.04 0.09 -0.32 -0.04 2.56 2.25 3gxeE1 MET 264 HE3 -0.10 -0.01 -0.02 -0.04 2.10 1.93 3gxeE1 LYS 265 H -0.10 0.30 0.21 -0.55 8.42 8.28 3gxeE1 LYS 265 HA -0.01 0.14 0.70 -0.75 4.32 4.39 3gxeE1 LYS 265 HB2 0.09 0.00 0.11 -0.04 1.87 2.03 3gxeE1 LYS 265 HB3 0.05 0.04 -0.11 -0.04 1.79 1.73 3gxeE1 LYS 265 HG2 0.09 -0.02 0.01 -0.04 1.46 1.50 3gxeE1 LYS 265 HG3 0.25 -0.00 -0.26 -0.04 1.46 1.41 3gxeE1 LYS 265 HD2 0.11 0.02 -0.07 -0.04 1.69 1.71 3gxeE1 LYS 265 HD3 0.24 0.00 -0.06 -0.04 1.68 1.82 3gxeE1 LYS 265 HE2 0.23 -0.00 -0.07 -0.04 2.99 3.10 3gxeE1 LYS 265 HE3 0.11 0.01 -0.02 -0.04 2.99 3.04 3gxeE1 GLY 266 H 0.03 0.31 0.21 -0.55 8.43 8.43 3gxeE1 GLY 266 HA2 -0.30 0.13 0.64 -0.51 4.01 3.96 3gxeE1 GLY 266 HA3 -0.16 0.02 0.28 -0.51 4.01 3.64 3gxeE1 HIS 267 H -0.18 0.30 0.20 -0.55 8.41 8.18 3gxeE1 HIS 267 HA 0.04 0.05 0.38 -0.75 4.63 4.34 3gxeE1 HIS 267 HB2 0.06 -0.00 0.07 -0.04 3.26 3.35 3gxeE1 HIS 267 HB3 0.07 0.20 0.10 -0.04 3.20 3.53 3gxeE1 HIS 267 HD2 0.21 -0.00 -0.30 -0.04 6.97 6.83 3gxeE1 HIS 267 HE1 -0.01 0.15 -0.23 -0.04 7.75 7.61 3gxeE1 ARG 268 H 0.15 0.15 0.11 -0.55 8.46 8.31 3gxeE1 ARG 268 HA 0.06 -0.03 0.44 -0.75 4.34 4.06 3gxeE1 ARG 268 HB2 0.09 0.02 0.15 -0.04 1.90 2.12 3gxeE1 ARG 268 HB3 0.06 0.04 0.01 -0.04 1.80 1.88 3gxeE1 ARG 268 HG2 0.04 0.01 0.06 -0.04 1.67 1.74 3gxeE1 ARG 268 HG3 0.05 -0.02 0.09 -0.04 1.67 1.75 3gxeE1 ARG 268 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 3gxeE1 ARG 268 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 3gxeE1 GLY 269 H 0.05 0.08 0.25 -0.55 8.43 8.26 3gxeE1 GLY 269 HA2 0.05 0.01 0.29 -0.51 4.01 3.84 3gxeE1 GLY 269 HA3 0.08 0.10 0.43 -0.51 4.01 4.11 3gxeE1 PHE 270 H 0.02 0.15 0.10 -0.55 8.34 8.06 3gxeE1 PHE 270 HA -0.42 0.06 0.36 -0.75 4.62 3.87 3gxeE1 PHE 270 HB2 -0.48 -0.05 0.20 -0.04 3.15 2.78 3gxeE1 PHE 270 HB3 -0.18 -0.04 0.15 -0.04 3.06 2.95 3gxeE1 PHE 270 HD2 -0.28 -0.04 -0.12 -0.04 7.28 6.80 3gxeE1 PHE 270 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.26 3gxeE1 PHE 270 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.27 3gxeE1 SER 271 H 0.09 0.13 -0.11 -0.55 8.46 8.02 3gxeE1 SER 271 HA -0.06 0.11 0.51 -0.75 4.49 4.30 3gxeE1 SER 271 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 3gxeE1 SER 271 HB3 -0.01 0.11 -0.16 -0.04 3.93 3.83 3gxeE1 GLY 272 H -0.01 0.11 0.10 -0.55 8.43 8.09 3gxeE1 GLY 272 HA2 0.01 0.05 0.41 -0.51 4.01 3.97 3gxeE1 GLY 272 HA3 0.00 0.03 0.32 -0.51 4.01 3.86 3gxeE1 LEU 273 H 0.01 0.14 0.07 -0.55 8.37 8.04 3gxeE1 LEU 273 HA 0.01 0.03 0.19 -0.75 4.35 3.83 3gxeE1 LEU 273 HB2 0.02 0.53 0.67 -0.04 1.64 2.82 3gxeE1 LEU 273 HB3 0.01 -0.03 0.13 -0.04 1.64 1.70 3gxeE1 LEU 273 HG 0.01 -0.00 -0.21 -0.04 1.64 1.40 3gxeE1 LEU 273 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 3gxeE1 LEU 273 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83