============================================================================= 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 ============================================================================= 1br8P1 SER 1 HA 0.00 -0.09 0.23 -0.75 4.49 3.87 1br8P1 SER 1 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 1br8P1 SER 1 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 1br8P1 GLU 2 H 0.00 0.20 0.12 -0.55 8.60 8.37 1br8P1 GLU 2 HA 0.00 0.15 0.91 -0.75 4.29 4.60 1br8P1 GLU 2 HB2 0.00 0.06 -0.08 -0.04 2.09 2.04 1br8P1 GLU 2 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 1br8P1 GLU 2 HG2 0.00 -0.02 -0.48 -0.04 2.34 1.79 1br8P1 GLU 2 HG3 0.00 0.02 -0.04 -0.04 2.34 2.27 1br8P1 ALA 3 H 0.00 0.29 0.20 -0.55 8.40 8.34 1br8P1 ALA 3 HA 0.00 0.15 0.82 -0.75 4.34 4.55 1br8P1 ALA 3 HB3 0.00 0.02 -0.09 -0.04 1.41 1.30 1br8P1 ALA 4 H 0.00 0.34 0.24 -0.55 8.40 8.44 1br8P1 ALA 4 HA 0.00 0.11 0.60 -0.75 4.34 4.30 1br8P1 ALA 4 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33 1br8P1 ALA 5 H 0.00 0.33 0.23 -0.55 8.40 8.42 1br8P1 ALA 5 HA 0.00 0.08 0.51 -0.75 4.34 4.18 1br8P1 ALA 5 HB3 0.00 0.05 -0.03 -0.04 1.41 1.38 1br8P1 SER 6 H 0.00 0.29 0.22 -0.55 8.46 8.43 1br8P1 SER 6 HA 0.00 0.17 0.78 -0.75 4.49 4.69 1br8P1 SER 6 HB2 0.00 0.05 -0.14 -0.04 3.95 3.82 1br8P1 SER 6 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 1br8P1 THR 7 H 0.00 0.25 0.07 -0.55 8.28 8.05 1br8P1 THR 7 HA 0.00 0.15 0.89 -0.75 4.39 4.68 1br8P1 THR 7 HB 0.00 -0.01 0.11 -0.04 4.32 4.37 1br8P1 THR 7 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1br8P1 ALA 8 H 0.00 0.19 0.12 -0.55 8.40 8.16 1br8P1 ALA 8 HA 0.00 0.17 0.89 -0.75 4.34 4.65 1br8P1 ALA 8 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 1br8P1 VAL 9 H 0.00 0.22 0.07 -0.55 8.24 7.98 1br8P1 VAL 9 HA 0.00 0.16 0.87 -0.75 4.13 4.41 1br8P1 VAL 9 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 1br8P1 VAL 9 HG13 0.00 -0.00 -0.17 -0.04 0.97 0.76 1br8P1 VAL 9 HG23 0.00 0.01 -0.20 -0.04 0.95 0.72 1br8P1 VAL 10 H 0.00 0.17 0.05 -0.55 8.24 7.92 1br8P1 VAL 10 HA 0.00 0.11 0.74 -0.75 4.13 4.23 1br8P1 VAL 10 HB 0.00 0.06 0.02 -0.04 2.12 2.17 1br8P1 VAL 10 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1br8P1 VAL 10 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 1br8P1 ILE 11 H 0.00 0.19 0.21 -0.55 8.25 8.09 1br8P1 ILE 11 HA 0.00 0.15 0.86 -0.75 4.18 4.44 1br8P1 ILE 11 HB 0.00 0.02 0.09 -0.04 1.89 1.96 1br8P1 ILE 11 HG12 0.00 0.01 -0.07 -0.04 1.49 1.40 1br8P1 ILE 11 HG13 0.00 0.03 -0.30 -0.04 1.21 0.91 1br8P1 ILE 11 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1br8P1 ILE 11 HD13 0.00 0.00 -0.02 -0.04 0.88 0.82 1br8P1 ALA 12 H 0.00 0.11 0.05 -0.55 8.40 8.01 1br8P1 ALA 12 HA 0.00 0.27 0.81 -0.75 4.34 4.67 1br8P1 ALA 12 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33