============================================================================= 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 13 1.000 -15.623 98.688 30.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn3I1 LYS 1 HA 0.00 -0.04 0.15 -0.75 4.32 3.68 1xn3I1 LYS 1 HB2 0.00 0.06 0.01 -0.04 1.87 1.89 1xn3I1 LYS 1 HB3 0.00 -0.28 0.18 -0.04 1.79 1.65 1xn3I1 LYS 1 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 1xn3I1 LYS 1 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.48 1xn3I1 LYS 1 HD2 0.00 0.01 0.05 -0.04 1.69 1.70 1xn3I1 LYS 1 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1xn3I1 LYS 1 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1xn3I1 LYS 1 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.97 1xn3I1 THR 2 H 0.00 -0.24 0.19 -0.55 8.28 7.68 1xn3I1 THR 2 HA 0.00 0.16 0.46 -0.75 4.39 4.25 1xn3I1 THR 2 HB 0.00 -0.06 -0.07 -0.04 4.32 4.15 1xn3I1 THR 2 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 1xn3I1 GLU 3 H 0.00 -0.16 0.17 -0.55 8.60 8.07 1xn3I1 GLU 3 HA 0.00 0.08 0.53 -0.75 4.29 4.15 1xn3I1 GLU 3 HB2 -0.00 0.01 0.16 -0.04 2.09 2.22 1xn3I1 GLU 3 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 1xn3I1 GLU 3 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1xn3I1 GLU 3 HG3 0.00 -0.12 0.12 -0.04 2.34 2.30 1xn3I1 GLU 4 H 0.00 0.24 0.23 -0.55 8.60 8.52 1xn3I1 GLU 4 HA -0.00 0.04 0.57 -0.75 4.29 4.15 1xn3I1 GLU 4 HB2 0.00 0.06 -0.10 -0.04 2.09 2.00 1xn3I1 GLU 4 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 1xn3I1 GLU 4 HG2 0.00 -0.01 -0.16 -0.04 2.34 2.13 1xn3I1 GLU 4 HG3 0.00 0.09 -0.56 -0.04 2.34 1.83 1xn3I1 ILE 5 H -0.00 0.15 0.15 -0.55 8.25 8.00 1xn3I1 ILE 5 HA 0.00 0.07 0.69 -0.75 4.18 4.19 1xn3I1 ILE 5 HB -0.00 -0.00 0.12 -0.04 1.89 1.97 1xn3I1 ILE 5 HG12 -0.00 0.03 0.00 -0.04 1.49 1.48 1xn3I1 ILE 5 HG13 -0.00 -0.10 -0.05 -0.04 1.21 1.01 1xn3I1 ILE 5 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.86 1xn3I1 ILE 5 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 1xn3I1 SER 6 H 0.00 0.11 0.19 -0.55 8.46 8.22 1xn3I1 SER 6 HA 0.00 0.24 0.93 -0.75 4.49 4.91 1xn3I1 SER 6 HB2 0.00 0.05 -0.06 -0.04 3.95 3.90 1xn3I1 SER 6 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 1xn3I1 GLU 7 H 0.00 0.29 0.16 -0.55 8.60 8.50 1xn3I1 GLU 7 HA 0.00 0.06 0.56 -0.75 4.29 4.16 1xn3I1 GLU 7 HB2 -0.00 0.08 -0.29 -0.04 2.09 1.85 1xn3I1 GLU 7 HB3 0.00 -0.02 -0.05 -0.04 1.99 1.88 1xn3I1 GLU 7 HG2 0.00 0.09 -0.08 -0.04 2.34 2.30 1xn3I1 GLU 7 HG3 -0.00 0.00 0.10 -0.04 2.34 2.40 1xn3I1 VAL 8 H 0.00 0.21 0.17 -0.55 8.24 8.07 1xn3I1 VAL 8 HA 0.00 0.20 0.96 -0.75 4.13 4.54 1xn3I1 VAL 8 HB 0.00 -0.00 0.04 -0.04 2.12 2.11 1xn3I1 VAL 8 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 1xn3I1 VAL 8 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 1xn3I1 ASN 9 H 0.00 0.19 0.07 -0.55 8.53 8.24 1xn3I1 ASN 9 HA 0.00 0.18 0.45 -0.75 4.76 4.63 1xn3I1 ASN 9 HB2 0.00 -0.01 -0.02 -0.04 2.88 2.81 1xn3I1 ASN 9 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 1xn3I1 ASN 9 HD21 -0.00 0.00 -0.23 -0.04 7.03 6.76 1xn3I1 ASN 9 HD22 0.00 -0.04 -0.39 -0.04 7.74 7.27 1xn3I1 VAL 11 HA 0.01 -0.08 0.34 -0.75 4.13 3.64 1xn3I1 VAL 11 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 1xn3I1 VAL 11 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 1xn3I1 VAL 11 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 1xn3I1 ALA 12 H 0.01 0.04 0.15 -0.55 8.40 8.06 1xn3I1 ALA 12 HA 0.03 0.12 0.64 -0.75 4.34 4.37 1xn3I1 ALA 12 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1xn3I1 GLU 13 H 0.05 0.20 0.20 -0.55 8.60 8.51 1xn3I1 GLU 13 HA 0.06 -0.02 0.28 -0.75 4.29 3.86 1xn3I1 GLU 13 HB2 0.03 0.53 0.42 -0.04 2.09 3.03 1xn3I1 GLU 13 HB3 0.04 -0.02 -0.18 -0.04 1.99 1.79 1xn3I1 GLU 13 HG2 0.03 -0.06 0.16 -0.04 2.34 2.42 1xn3I1 GLU 13 HG3 0.01 0.00 0.08 -0.04 2.34 2.39 1xn3I1 PHE 14 H 0.08 0.41 0.05 -0.55 8.34 8.33 1xn3I1 PHE 14 HA 0.00 0.14 0.21 -0.75 4.62 4.21 1xn3I1 PHE 14 HB2 0.00 0.20 0.08 -0.04 3.15 3.39 1xn3I1 PHE 14 HB3 0.00 -0.04 -0.07 -0.04 3.06 2.91 1xn3I1 PHE 14 HD2 0.00 0.02 0.04 -0.04 7.28 7.30 1xn3I1 PHE 14 HE2 0.00 -0.00 0.02 -0.04 7.38 7.35 1xn3I1 PHE 14 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28