============================================================================= 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. TYR 2 0.840 8.865 -8.682 3.554 -99.200 -91.000 PHE 5 1.000 11.412 -2.535 -0.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrrR1 LYS 51 HA -0.06 -0.01 0.11 -0.75 4.32 3.60 1nrrR1 LYS 51 HB2 -0.16 -0.02 0.01 -0.04 1.87 1.66 1nrrR1 LYS 51 HB3 -0.08 -0.01 0.08 -0.04 1.79 1.75 1nrrR1 LYS 51 HG2 -0.08 -0.00 0.02 -0.04 1.46 1.36 1nrrR1 LYS 51 HG3 -0.08 -0.00 0.03 -0.04 1.46 1.37 1nrrR1 LYS 51 HD2 -0.17 -0.00 -0.03 -0.04 1.69 1.44 1nrrR1 LYS 51 HD3 -0.11 -0.00 -0.00 -0.04 1.68 1.53 1nrrR1 LYS 51 HE2 -0.30 -0.02 0.02 -0.04 2.99 2.64 1nrrR1 LYS 51 HE3 -0.57 -0.00 -0.07 -0.04 2.99 2.31 1nrrR1 TYR 52 H -0.09 0.19 0.06 -0.55 8.29 7.90 1nrrR1 TYR 52 HA 0.07 -0.01 0.46 -0.75 4.56 4.33 1nrrR1 TYR 52 HB2 0.04 -0.04 0.06 -0.04 3.06 3.08 1nrrR1 TYR 52 HB3 0.14 0.07 -0.13 -0.04 2.98 3.02 1nrrR1 TYR 52 HD2 0.07 0.02 0.03 -0.04 7.15 7.22 1nrrR1 TYR 52 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.82 1nrrR1 GLU 53 H 0.15 0.11 0.23 -0.55 8.60 8.54 1nrrR1 GLU 53 HA 0.07 0.06 0.47 -0.75 4.29 4.14 1nrrR1 GLU 53 HB2 0.07 0.00 0.15 -0.04 2.09 2.27 1nrrR1 GLU 53 HB3 0.14 -0.07 0.20 -0.04 1.99 2.23 1nrrR1 GLU 53 HG2 0.13 0.18 -0.05 -0.04 2.34 2.55 1nrrR1 GLU 53 HG3 0.07 -0.03 0.05 -0.04 2.34 2.38 1nrrR1 PRO 54 HA -0.48 0.05 0.40 -0.51 4.44 3.90 1nrrR1 PRO 54 HB2 -0.07 -0.04 -0.06 -0.04 2.28 2.07 1nrrR1 PRO 54 HB3 -0.16 0.02 0.11 -0.04 2.02 1.95 1nrrR1 PRO 54 HG2 -0.01 0.00 0.04 -0.04 2.03 2.02 1nrrR1 PRO 54 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 1nrrR1 PRO 54 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 1nrrR1 PRO 54 HD3 0.01 0.27 0.26 -0.04 3.65 4.16 1nrrR1 PHE 55 H -0.40 0.12 0.05 -0.55 8.34 7.56 1nrrR1 PHE 55 HA 0.02 0.27 0.47 -0.75 4.62 4.62 1nrrR1 PHE 55 HB2 0.00 -0.02 0.08 -0.04 3.15 3.18 1nrrR1 PHE 55 HB3 0.01 0.02 0.03 -0.04 3.06 3.08 1nrrR1 PHE 55 HD2 0.01 0.12 -0.43 -0.04 7.28 6.94 1nrrR1 PHE 55 HE2 0.02 0.11 -0.02 -0.04 7.38 7.44 1nrrR1 PHE 55 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.16