============================================================================= 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 -0.428 -6.757 4.210 -99.200 -91.000 PHE 4 1.000 5.757 -2.833 4.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xxzA2 CYS 1 HA -0.03 -0.11 0.11 -0.75 4.58 3.81 1xxzA2 CYS 1 HB2 -0.04 0.06 0.05 -0.04 2.97 3.01 1xxzA2 CYS 1 HB3 -0.06 0.03 0.06 -0.04 2.97 2.96 1xxzA2 LYS 2 H -0.13 0.05 0.08 -0.55 8.42 7.87 1xxzA2 LYS 2 HA -0.36 -0.02 0.43 -0.75 4.32 3.61 1xxzA2 LYS 2 HB2 -0.07 0.14 -0.43 -0.04 1.87 1.47 1xxzA2 LYS 2 HB3 -0.09 0.04 0.27 -0.04 1.79 1.96 1xxzA2 LYS 2 HG2 -0.05 0.03 0.07 -0.04 1.46 1.47 1xxzA2 LYS 2 HG3 -0.19 0.01 0.09 -0.04 1.46 1.33 1xxzA2 LYS 2 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.58 1xxzA2 LYS 2 HD3 -0.07 -0.06 -0.09 -0.04 1.68 1.42 1xxzA2 LYS 2 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.91 1xxzA2 LYS 2 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1xxzA2 PHE 3 H -0.46 0.13 0.10 -0.55 8.34 7.55 1xxzA2 PHE 3 HA -0.13 -0.05 0.45 -0.75 4.62 4.14 1xxzA2 PHE 3 HB2 -0.19 -0.08 0.10 -0.04 3.15 2.93 1xxzA2 PHE 3 HB3 0.06 0.06 -0.01 -0.04 3.06 3.14 1xxzA2 PHE 3 HD2 0.03 -0.10 -0.22 -0.04 7.28 6.95 1xxzA2 PHE 3 HE2 0.01 0.44 -0.13 -0.04 7.38 7.67 1xxzA2 PHE 3 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 1xxzA2 PHE 4 H -0.53 0.13 -0.65 -0.55 8.34 6.74 1xxzA2 PHE 4 HA -0.02 0.25 0.39 -0.75 4.62 4.48 1xxzA2 PHE 4 HB2 0.01 0.03 0.06 -0.04 3.15 3.21 1xxzA2 PHE 4 HB3 0.01 0.15 -0.04 -0.04 3.06 3.14 1xxzA2 PHE 4 HD2 0.09 0.10 -0.15 -0.04 7.28 7.28 1xxzA2 PHE 4 HE2 0.07 0.03 -0.01 -0.04 7.38 7.43 1xxzA2 PHE 4 HZ 0.04 0.03 0.01 -0.04 7.32 7.35 1xxzA2 THR 7 H 0.00 0.17 0.01 -0.55 8.28 7.92 1xxzA2 THR 7 HA 0.00 -0.03 0.09 -0.75 4.39 3.70 1xxzA2 THR 7 HB -0.00 -0.02 0.05 -0.04 4.32 4.30 1xxzA2 THR 7 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1xxzA2 THR 9 H -0.09 0.04 0.05 -0.55 8.28 7.73 1xxzA2 THR 9 HA -0.11 -0.05 0.08 -0.75 4.39 3.56 1xxzA2 THR 9 HB -0.73 -0.03 0.03 -0.04 4.32 3.54 1xxzA2 THR 9 HG23 -0.20 0.00 0.03 -0.04 1.22 1.02 1xxzA2 SER 10 H 0.09 0.05 -0.17 -0.55 8.46 7.90 1xxzA2 SER 10 HA 0.06 0.16 0.83 -0.75 4.49 4.78 1xxzA2 SER 10 HB2 0.01 -0.03 -0.13 -0.04 3.95 3.76 1xxzA2 SER 10 HB3 0.03 0.24 -0.05 -0.04 3.93 4.10 1xxzA2 CYS 11 H 0.10 0.10 -0.43 -0.55 8.50 7.72 1xxzA2 CYS 11 HA -0.01 0.14 0.09 -0.75 4.58 4.04 1xxzA2 CYS 11 HB2 -0.04 -0.19 -0.11 -0.04 2.97 2.60 1xxzA2 CYS 11 HB3 -0.27 0.02 0.00 -0.04 2.97 2.69