============================================================================= 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. PHE 3 1.000 -0.609 -0.532 -3.103 -99.200 -91.000 PHE 4 1.000 6.425 -2.090 1.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xxzA10 CYS 1 HA 0.07 -0.28 0.20 -0.75 4.58 3.81 1xxzA10 CYS 1 HB2 0.03 0.06 0.07 -0.04 2.97 3.09 1xxzA10 CYS 1 HB3 0.04 0.04 0.08 -0.04 2.97 3.09 1xxzA10 LYS 2 H 0.05 0.10 0.11 -0.55 8.42 8.13 1xxzA10 LYS 2 HA -0.33 -0.04 0.37 -0.75 4.32 3.56 1xxzA10 LYS 2 HB2 -0.07 0.09 -0.20 -0.04 1.87 1.65 1xxzA10 LYS 2 HB3 -0.15 0.04 0.21 -0.04 1.79 1.84 1xxzA10 LYS 2 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 1xxzA10 LYS 2 HG3 0.16 -0.02 0.09 -0.04 1.46 1.65 1xxzA10 LYS 2 HD2 0.11 -0.02 0.06 -0.04 1.69 1.79 1xxzA10 LYS 2 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.56 1xxzA10 LYS 2 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1xxzA10 LYS 2 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1xxzA10 PHE 3 H -0.14 -0.12 -0.18 -0.55 8.34 7.35 1xxzA10 PHE 3 HA -0.29 0.27 0.80 -0.75 4.62 4.65 1xxzA10 PHE 3 HB2 -0.11 0.26 -0.22 -0.04 3.15 3.04 1xxzA10 PHE 3 HB3 -0.08 -0.33 -0.07 -0.04 3.06 2.54 1xxzA10 PHE 3 HD2 -0.08 0.03 -0.11 -0.04 7.28 7.07 1xxzA10 PHE 3 HE2 -0.03 -0.00 -0.07 -0.04 7.38 7.23 1xxzA10 PHE 3 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 1xxzA10 PHE 4 H -0.55 -0.14 -0.00 -0.55 8.34 7.10 1xxzA10 PHE 4 HA -0.03 0.18 0.30 -0.75 4.62 4.32 1xxzA10 PHE 4 HB2 0.01 0.07 0.10 -0.04 3.15 3.29 1xxzA10 PHE 4 HB3 0.02 -0.00 0.10 -0.04 3.06 3.14 1xxzA10 PHE 4 HD2 0.04 0.02 0.02 -0.04 7.28 7.32 1xxzA10 PHE 4 HE2 0.03 0.02 0.01 -0.04 7.38 7.39 1xxzA10 PHE 4 HZ 0.03 0.04 -0.00 -0.04 7.32 7.34 1xxzA10 THR 7 H -0.08 0.22 0.06 -0.55 8.28 7.94 1xxzA10 THR 7 HA -0.06 -0.04 0.12 -0.75 4.39 3.66 1xxzA10 THR 7 HB -0.04 -0.02 0.07 -0.04 4.32 4.28 1xxzA10 THR 7 HG23 -0.14 0.01 0.02 -0.04 1.22 1.07 1xxzA10 THR 9 H -0.17 0.11 0.03 -0.55 8.28 7.70 1xxzA10 THR 9 HA -0.63 0.07 -0.14 -0.75 4.39 2.94 1xxzA10 THR 9 HB 0.04 -0.27 -0.06 -0.04 4.32 3.99 1xxzA10 THR 9 HG23 -0.02 -0.00 -0.00 -0.04 1.22 1.15 1xxzA10 SER 10 H 0.23 -0.00 -0.03 -0.55 8.46 8.11 1xxzA10 SER 10 HA 0.17 0.19 0.79 -0.75 4.49 4.89 1xxzA10 SER 10 HB2 0.24 0.01 0.01 -0.04 3.95 4.18 1xxzA10 SER 10 HB3 0.16 0.10 0.12 -0.04 3.93 4.27 1xxzA10 CYS 11 H 0.08 0.09 0.04 -0.55 8.50 8.16 1xxzA10 CYS 11 HA 0.04 0.16 0.23 -0.75 4.58 4.26 1xxzA10 CYS 11 HB2 0.04 0.03 0.07 -0.04 2.97 3.07 1xxzA10 CYS 11 HB3 0.04 0.16 0.10 -0.04 2.97 3.24