============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 5 1.000 18.290 20.110 7.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n12B1 SER 1 HA -0.01 -0.05 0.15 -0.75 4.49 3.83 1n12B1 SER 1 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.94 1n12B1 SER 1 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 1n12B1 ASP 2 H -0.02 0.13 0.12 -0.55 8.40 8.09 1n12B1 ASP 2 HA -0.01 0.24 0.98 -0.75 4.63 5.08 1n12B1 ASP 2 HB2 -0.03 -0.04 -0.05 -0.04 2.71 2.54 1n12B1 ASP 2 HB3 -0.02 0.01 -0.02 -0.04 2.70 2.63 1n12B1 VAL 3 H -0.05 0.27 0.14 -0.55 8.24 8.05 1n12B1 VAL 3 HA -0.18 0.16 0.91 -0.75 4.13 4.26 1n12B1 VAL 3 HB -0.15 -0.02 0.11 -0.04 2.12 2.02 1n12B1 VAL 3 HG13 -0.62 0.01 -0.13 -0.04 0.97 0.19 1n12B1 VAL 3 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.74 1n12B1 ALA 4 H -0.26 0.17 0.12 -0.55 8.40 7.88 1n12B1 ALA 4 HA -0.16 0.15 0.84 -0.75 4.34 4.42 1n12B1 ALA 4 HB3 -0.09 0.01 0.00 -0.04 1.41 1.30 1n12B1 PHE 5 H 0.09 0.24 0.17 -0.55 8.34 8.29 1n12B1 PHE 5 HA 0.00 0.16 0.89 -0.75 4.62 4.92 1n12B1 PHE 5 HB2 0.00 -0.02 0.11 -0.04 3.15 3.20 1n12B1 PHE 5 HB3 0.00 0.02 0.03 -0.04 3.06 3.06 1n12B1 PHE 5 HD2 0.00 -0.00 -0.01 -0.04 7.28 7.23 1n12B1 PHE 5 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1n12B1 PHE 5 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.22 1n12B1 ARG 6 H 0.09 0.27 0.17 -0.55 8.46 8.43 1n12B1 ARG 6 HA 0.06 0.17 0.72 -0.75 4.34 4.54 1n12B1 ARG 6 HB2 0.02 0.00 0.13 -0.04 1.90 2.02 1n12B1 ARG 6 HB3 0.02 0.03 -0.26 -0.04 1.80 1.55 1n12B1 ARG 6 HG2 0.01 -0.03 -0.07 -0.04 1.67 1.54 1n12B1 ARG 6 HG3 0.02 0.01 -0.23 -0.04 1.67 1.43 1n12B1 ARG 6 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1n12B1 ARG 6 HD3 -0.01 -0.01 -0.11 -0.04 3.22 3.05 1n12B1 GLY 7 H 0.03 0.36 0.23 -0.55 8.43 8.50 1n12B1 GLY 7 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 1n12B1 GLY 7 HA3 0.03 0.08 0.44 -0.51 4.01 4.05 1n12B1 ASN 8 H 0.01 0.25 0.08 -0.55 8.53 8.33 1n12B1 ASN 8 HA 0.01 0.14 0.85 -0.75 4.76 5.01 1n12B1 ASN 8 HB2 0.01 -0.00 -0.13 -0.04 2.88 2.71 1n12B1 ASN 8 HB3 0.01 -0.01 0.09 -0.04 2.79 2.83 1n12B1 ASN 8 HD21 0.00 0.00 -0.02 -0.04 7.03 6.97 1n12B1 ASN 8 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.65 1n12B1 LEU 9 H 0.01 0.16 0.08 -0.55 8.37 8.07 1n12B1 LEU 9 HA 0.01 0.09 0.63 -0.75 4.35 4.33 1n12B1 LEU 9 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 1n12B1 LEU 9 HB3 0.00 0.06 -0.04 -0.04 1.64 1.62 1n12B1 LEU 9 HG 0.01 -0.05 -0.05 -0.04 1.64 1.51 1n12B1 LEU 9 HD13 0.00 0.01 -0.03 -0.04 0.93 0.88 1n12B1 LEU 9 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 1n12B1 LEU 10 H 0.00 0.21 0.20 -0.55 8.37 8.23 1n12B1 LEU 10 HA 0.00 0.17 0.96 -0.75 4.35 4.73 1n12B1 LEU 10 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1n12B1 LEU 10 HB3 0.00 -0.04 0.01 -0.04 1.64 1.58 1n12B1 LEU 10 HG 0.00 0.12 -0.12 -0.04 1.64 1.61 1n12B1 LEU 10 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1n12B1 LEU 10 HD23 0.00 0.04 -0.22 -0.04 0.89 0.67 1n12B1 ASP 11 H 0.00 0.16 0.04 -0.55 8.40 8.06 1n12B1 ASP 11 HA 0.00 0.15 0.34 -0.75 4.63 4.36 1n12B1 ASP 11 HB2 0.00 0.01 0.10 -0.04 2.71 2.77 1n12B1 ASP 11 HB3 0.00 0.03 0.07 -0.04 2.70 2.76