============================================================================= 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 6.193 -2.086 2.297 -99.200 -91.000 PHE 4 1.000 -0.096 -0.871 5.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xxzA1 CYS 1 HA 0.01 -0.01 0.12 -0.75 4.58 3.94 1xxzA1 CYS 1 HB2 0.04 0.04 0.04 -0.04 2.97 3.05 1xxzA1 CYS 1 HB3 0.04 -0.11 0.02 -0.04 2.97 2.88 1xxzA1 LYS 2 H -0.01 0.04 -0.09 -0.55 8.42 7.80 1xxzA1 LYS 2 HA -0.08 0.20 0.76 -0.75 4.32 4.45 1xxzA1 LYS 2 HB2 -0.09 -0.12 0.01 -0.04 1.87 1.62 1xxzA1 LYS 2 HB3 -0.16 0.02 0.02 -0.04 1.79 1.63 1xxzA1 LYS 2 HG2 -0.04 0.24 -0.42 -0.04 1.46 1.20 1xxzA1 LYS 2 HG3 -0.06 -0.06 -0.11 -0.04 1.46 1.19 1xxzA1 LYS 2 HD2 -0.14 -0.01 -0.04 -0.04 1.69 1.46 1xxzA1 LYS 2 HD3 -0.07 0.09 0.07 -0.04 1.68 1.73 1xxzA1 LYS 2 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1xxzA1 LYS 2 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.82 1xxzA1 PHE 3 H 0.27 0.15 -0.10 -0.55 8.34 8.11 1xxzA1 PHE 3 HA -0.03 -0.03 0.28 -0.75 4.62 4.08 1xxzA1 PHE 3 HB2 0.07 0.01 0.01 -0.04 3.15 3.20 1xxzA1 PHE 3 HB3 0.03 -0.03 0.08 -0.04 3.06 3.10 1xxzA1 PHE 3 HD2 0.11 0.01 -0.14 -0.04 7.28 7.21 1xxzA1 PHE 3 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.36 1xxzA1 PHE 3 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.30 1xxzA1 PHE 4 H -1.81 0.16 -0.34 -0.55 8.34 5.80 1xxzA1 PHE 4 HA -0.29 0.19 0.15 -0.75 4.62 3.92 1xxzA1 PHE 4 HB2 0.17 -0.04 -0.69 -0.04 3.15 2.55 1xxzA1 PHE 4 HB3 -0.01 -0.07 0.01 -0.04 3.06 2.96 1xxzA1 PHE 4 HD2 -0.00 -0.02 0.09 -0.04 7.28 7.31 1xxzA1 PHE 4 HE2 -0.00 -0.06 -0.01 -0.04 7.38 7.26 1xxzA1 PHE 4 HZ -0.00 -0.06 0.02 -0.04 7.32 7.23 1xxzA1 THR 7 H -0.01 0.17 0.03 -0.55 8.28 7.92 1xxzA1 THR 7 HA 0.03 -0.01 0.10 -0.75 4.39 3.76 1xxzA1 THR 7 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 1xxzA1 THR 7 HG23 -0.01 0.00 0.02 -0.04 1.22 1.19 1xxzA1 THR 9 H -0.15 0.27 0.13 -0.55 8.28 7.99 1xxzA1 THR 9 HA -0.16 -0.20 0.11 -0.75 4.39 3.39 1xxzA1 THR 9 HB -0.41 0.49 -0.21 -0.04 4.32 4.15 1xxzA1 THR 9 HG23 -0.16 -0.10 -0.53 -0.04 1.22 0.39 1xxzA1 SER 10 H -0.17 0.01 0.02 -0.55 8.46 7.78 1xxzA1 SER 10 HA -0.16 0.18 0.87 -0.75 4.49 4.62 1xxzA1 SER 10 HB2 -0.07 -0.02 0.08 -0.04 3.95 3.90 1xxzA1 SER 10 HB3 -0.08 0.02 0.04 -0.04 3.93 3.88 1xxzA1 CYS 11 H -0.08 -0.02 0.03 -0.55 8.50 7.88 1xxzA1 CYS 11 HA -0.05 0.16 0.23 -0.75 4.58 4.17 1xxzA1 CYS 11 HB2 -0.01 0.06 0.04 -0.04 2.97 3.02 1xxzA1 CYS 11 HB3 -0.03 0.03 0.05 -0.04 2.97 2.98