============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n4rN1 THR 206 HA 0.00 -0.04 0.17 -0.75 4.39 3.77 1n4rN1 THR 206 HB 0.00 -0.23 0.20 -0.04 4.32 4.25 1n4rN1 THR 206 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 1n4rN1 LYS 207 H 0.00 0.11 0.12 -0.55 8.42 8.09 1n4rN1 LYS 207 HA 0.00 0.22 0.94 -0.75 4.32 4.72 1n4rN1 LYS 207 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 1n4rN1 LYS 207 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 1n4rN1 LYS 207 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.34 1n4rN1 LYS 207 HG3 0.00 -0.01 -0.55 -0.04 1.46 0.86 1n4rN1 LYS 207 HD2 0.00 0.03 -0.06 -0.04 1.69 1.61 1n4rN1 LYS 207 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 1n4rN1 LYS 207 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.86 1n4rN1 LYS 207 HE3 0.00 -0.03 -0.20 -0.04 2.99 2.72 1n4rN1 CYS 208 H 0.00 0.17 0.13 -0.55 8.50 8.25 1n4rN1 CYS 208 HA 0.00 0.19 0.90 -0.75 4.58 4.92 1n4rN1 CYS 208 HB2 0.00 -0.03 0.12 -0.04 2.97 3.02 1n4rN1 CYS 208 HB3 0.00 0.03 -0.07 -0.04 2.97 2.89 1n4rN1 VAL 209 H 0.00 0.24 0.12 -0.55 8.24 8.06 1n4rN1 VAL 209 HA 0.00 0.09 0.82 -0.75 4.13 4.29 1n4rN1 VAL 209 HB 0.00 0.05 0.15 -0.04 2.12 2.28 1n4rN1 VAL 209 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1n4rN1 VAL 209 HG23 0.00 0.03 -0.08 -0.04 0.95 0.86 1n4rN1 ILE 210 H 0.00 0.14 0.16 -0.55 8.25 8.00 1n4rN1 ILE 210 HA 0.00 0.27 0.93 -0.75 4.18 4.62 1n4rN1 ILE 210 HB 0.00 0.03 0.10 -0.04 1.89 1.97 1n4rN1 ILE 210 HG12 0.00 0.00 0.06 -0.04 1.49 1.51 1n4rN1 ILE 210 HG13 0.00 0.00 -0.19 -0.04 1.21 0.98 1n4rN1 ILE 210 HG23 0.00 0.02 -0.15 -0.04 0.93 0.76 1n4rN1 ILE 210 HD13 0.00 0.01 -0.02 -0.04 0.88 0.82 1n4rN1 LEU 211 H 0.00 -0.04 -0.05 -0.55 8.37 7.74 1n4rN1 LEU 211 HA 0.00 0.25 0.54 -0.75 4.35 4.38 1n4rN1 LEU 211 HB2 0.00 -0.03 0.00 -0.04 1.64 1.57 1n4rN1 LEU 211 HB3 0.00 0.03 0.05 -0.04 1.64 1.68 1n4rN1 LEU 211 HG 0.00 -0.01 -0.55 -0.04 1.64 1.03 1n4rN1 LEU 211 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.84 1n4rN1 LEU 211 HD23 0.00 0.02 0.06 -0.04 0.89 0.93